REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2c6n_1_A DATA FIRST_RESID 1 DATA SEQUENCE LDPGLQPGNF SADEAGAQLF AQSYNSSAEQ VLFQSVAASW AHDTNITAEN DATA SEQUENCE ARRQEEAALL SQEFAEAWGQ KAKELYEPIW QNFTDPQLRR IIGAVRTLGS DATA SEQUENCE ANLPLAKRQQ YNALLSNMSR IYSTAKVCLP NKTATCWSLD PDLTNILASS DATA SEQUENCE RSYAMLLFAW EGWHNAAGIP LKPLYEDFTA LSNEAYKQDG FTDTGAYWRS DATA SEQUENCE WYNSPTFEDD LEHLYQQLEP LYLNLHAFVR RALHRRYGDR YINLRGPIPA DATA SEQUENCE HLLGDMWAQS WENIYDMVVP FPDKPNLDVT STMLQQGWNA THMFRVAEEF DATA SEQUENCE FTSLELSPMP PEFWEGSMLE KPADGREVVc HASAWDFYNR KDFRIKQcTR DATA SEQUENCE VTMDQLSTVH HEMGHIQYYL QYKDLPVSLR RGANPGFHEA IGDVLALSVS DATA SEQUENCE TPEHLHKIGL LDRVTNDTES DINYLLKMAL EKIAFLPFGY LVDQWRWGVF DATA SEQUENCE SGRTPPSRYN FDWWYLRTKY QGICPPVTRN ETHFDAGAKF HVPNVTPYIR DATA SEQUENCE YFVSFVLQFQ FHEALcKEAG YEGPLHQcDI YRSTKAGAKL RKVLQAGSSR DATA SEQUENCE PWQEVLKDMV GLDALDAQPL LKYFQPVTQW LQEQNQQNGE VLGWPEYQWH DATA SEQUENCE PPLPDNYPEG ID VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.872 176.870 0.003 0.000 1.165 1 L CA 0.000 54.853 54.840 0.022 0.000 0.813 1 L CB 0.000 42.077 42.059 0.030 0.000 0.961 2 D N 0.352 120.757 120.400 0.009 0.000 2.419 2 D HA 0.403 5.040 4.640 -0.005 0.000 0.236 2 D C -1.408 174.875 176.300 -0.028 0.000 1.165 2 D CA -0.277 53.723 54.000 -0.001 0.000 0.882 2 D CB 1.461 42.269 40.800 0.013 0.000 1.201 2 D HN 0.516 nan 8.370 nan 0.000 0.443 3 P HA 0.123 nan 4.420 nan 0.000 0.239 3 P C 0.835 178.098 177.300 -0.062 0.000 1.188 3 P CA 0.254 63.317 63.100 -0.062 0.000 0.794 3 P CB 0.295 31.960 31.700 -0.058 0.000 0.937 4 G N 0.031 108.813 108.800 -0.030 0.000 3.295 4 G HA2 0.155 4.112 3.960 -0.005 0.000 0.231 4 G HA3 0.155 4.112 3.960 -0.005 0.000 0.231 4 G C 0.899 175.808 174.900 0.014 0.000 1.277 4 G CA 0.099 45.196 45.100 -0.006 0.000 1.013 4 G HN 0.232 nan 8.290 nan 0.000 0.509 5 L N -1.662 119.545 121.223 -0.026 0.000 3.227 5 L HA 0.249 4.586 4.340 -0.005 0.000 0.287 5 L C 1.021 177.821 176.870 -0.118 0.000 1.161 5 L CA -0.194 54.607 54.840 -0.064 0.000 1.048 5 L CB 0.280 42.271 42.059 -0.114 0.000 1.541 5 L HN 0.226 nan 8.230 nan 0.000 0.590 6 Q N 1.384 121.087 119.800 -0.162 0.000 2.417 6 Q HA 0.137 4.474 4.340 -0.005 0.000 0.241 6 Q C -1.702 173.958 176.000 -0.566 0.000 1.008 6 Q CA -0.922 54.689 55.803 -0.319 0.000 0.901 6 Q CB 1.127 29.713 28.738 -0.253 0.000 1.259 6 Q HN -0.162 nan 8.270 nan 0.000 0.489 7 P HA -0.103 nan 4.420 nan 0.000 0.212 7 P C -0.236 176.575 177.300 -0.814 0.000 0.886 7 P CA 1.729 63.840 63.100 -1.649 0.000 1.017 7 P CB -0.281 30.726 31.700 -1.155 0.000 0.686 8 G N -2.530 105.908 108.800 -0.604 0.000 2.353 8 G HA2 0.027 3.984 3.960 -0.005 0.000 0.615 8 G HA3 0.027 3.984 3.960 -0.005 0.000 0.615 8 G C -1.363 173.206 174.900 -0.552 0.000 1.280 8 G CA -0.445 44.353 45.100 -0.504 0.000 1.000 8 G HN 0.479 nan 8.290 nan 0.000 0.516 9 N N -0.764 117.599 118.700 -0.562 0.000 2.443 9 N HA 0.880 5.617 4.740 -0.005 0.000 0.293 9 N C -1.006 174.100 175.510 -0.673 0.000 1.159 9 N CA -0.479 52.304 53.050 -0.444 0.000 0.904 9 N CB 1.370 39.706 38.487 -0.252 0.000 1.214 9 N HN 0.414 nan 8.380 nan 0.000 0.513 10 F N -0.957 118.935 119.950 -0.095 0.000 2.726 10 F HA 0.379 4.903 4.527 -0.005 0.000 0.324 10 F C 0.366 176.202 175.800 0.061 0.000 1.140 10 F CA -0.851 57.161 58.000 0.020 0.000 0.964 10 F CB 1.378 40.437 39.000 0.099 0.000 1.399 10 F HN 0.215 nan 8.300 nan 0.000 0.491 11 S N 0.267 116.224 115.700 0.429 0.000 2.586 11 S HA 0.476 4.943 4.470 -0.005 0.000 0.274 11 S C 0.499 175.355 174.600 0.426 0.000 1.281 11 S CA -0.331 58.054 58.200 0.308 0.000 1.035 11 S CB 1.520 64.865 63.200 0.242 0.000 0.962 11 S HN 0.752 nan 8.310 nan 0.000 0.512 12 A N 1.103 124.101 122.820 0.296 0.000 2.255 12 A HA 0.101 4.418 4.320 -0.005 0.000 0.206 12 A C 0.138 177.900 177.584 0.297 0.000 1.193 12 A CA 0.297 52.544 52.037 0.349 0.000 0.794 12 A CB -0.382 18.735 19.000 0.195 0.000 0.794 12 A HN 0.696 nan 8.150 nan 0.000 0.481 13 D N -0.842 119.691 120.400 0.221 0.000 2.277 13 D HA 0.231 4.868 4.640 -0.005 0.000 0.250 13 D C 0.832 177.066 176.300 -0.110 0.000 1.032 13 D CA -0.488 53.540 54.000 0.047 0.000 0.947 13 D CB 0.814 41.637 40.800 0.037 0.000 1.159 13 D HN 0.229 nan 8.370 nan 0.000 0.460 14 E N 0.762 120.776 120.200 -0.311 0.000 2.051 14 E HA -0.179 4.168 4.350 -0.005 0.000 0.192 14 E C 1.522 177.933 176.600 -0.316 0.000 0.991 14 E CA 0.974 57.024 56.400 -0.584 0.000 0.799 14 E CB 0.046 29.338 29.700 -0.680 0.000 0.748 14 E HN 0.491 nan 8.360 nan 0.000 0.449 15 A N 0.265 122.985 122.820 -0.167 0.000 2.216 15 A HA -0.024 4.293 4.320 -0.005 0.000 0.214 15 A C 1.843 179.425 177.584 -0.002 0.000 1.160 15 A CA 1.357 53.350 52.037 -0.073 0.000 0.725 15 A CB -0.145 18.832 19.000 -0.039 0.000 0.784 15 A HN 0.315 nan 8.150 nan 0.000 0.472 16 G N -2.655 106.155 108.800 0.016 0.000 3.342 16 G HA2 0.388 4.345 3.960 -0.005 0.000 0.252 16 G HA3 0.388 4.345 3.960 -0.005 0.000 0.252 16 G C 0.952 175.970 174.900 0.197 0.000 1.011 16 G CA 0.850 46.042 45.100 0.155 0.000 0.869 16 G HN 0.567 nan 8.290 nan 0.000 0.514 17 A N -0.554 122.209 122.820 -0.095 0.000 2.169 17 A HA 0.477 4.794 4.320 -0.005 0.000 0.210 17 A C 2.194 179.668 177.584 -0.184 0.000 1.168 17 A CA 1.700 53.417 52.037 -0.534 0.000 0.813 17 A CB -0.074 18.359 19.000 -0.946 0.000 0.861 17 A HN 0.448 nan 8.150 nan 0.000 0.481 18 Q N -0.413 119.330 119.800 -0.095 0.000 2.339 18 Q HA 0.348 4.685 4.340 -0.005 0.000 0.205 18 Q C 1.884 177.882 176.000 -0.002 0.000 0.925 18 Q CA 0.981 56.760 55.803 -0.040 0.000 0.898 18 Q CB -0.752 27.961 28.738 -0.041 0.000 1.013 18 Q HN 0.622 nan 8.270 nan 0.000 0.504 19 L N -0.488 120.747 121.223 0.020 0.000 2.313 19 L HA 0.096 4.433 4.340 -0.005 0.000 0.214 19 L C 2.426 179.049 176.870 -0.412 0.000 1.119 19 L CA 0.763 55.614 54.840 0.017 0.000 0.809 19 L CB -0.180 42.008 42.059 0.214 0.000 0.933 19 L HN 0.675 nan 8.230 nan 0.000 0.449 20 F N 0.689 120.216 119.950 -0.705 0.000 2.091 20 F HA -0.341 4.183 4.527 -0.005 0.000 0.299 20 F C 2.317 177.856 175.800 -0.434 0.000 1.103 20 F CA 1.442 58.775 58.000 -1.112 0.000 1.228 20 F CB 0.079 39.132 39.000 0.089 0.000 0.984 20 F HN 0.063 nan 8.300 nan 0.000 0.477 21 A N 0.263 123.253 122.820 0.283 0.000 1.930 21 A HA -0.085 4.232 4.320 -0.005 0.000 0.215 21 A C 2.189 179.851 177.584 0.129 0.000 1.176 21 A CA 1.450 53.594 52.037 0.179 0.000 0.632 21 A CB -1.470 17.500 19.000 -0.050 0.000 0.819 21 A HN 0.551 nan 8.150 nan 0.000 0.445 22 Q N -0.567 119.295 119.800 0.103 0.000 2.197 22 Q HA -0.182 4.155 4.340 -0.005 0.000 0.207 22 Q C 2.427 178.515 176.000 0.148 0.000 0.984 22 Q CA 3.037 58.904 55.803 0.108 0.000 0.869 22 Q CB -1.646 27.158 28.738 0.110 0.000 0.906 22 Q HN 0.978 nan 8.270 nan 0.000 0.426 23 S N -0.690 115.152 115.700 0.236 0.000 2.335 23 S HA 0.037 4.504 4.470 -0.005 0.000 0.216 23 S C 2.326 177.018 174.600 0.153 0.000 1.032 23 S CA 2.840 61.240 58.200 0.333 0.000 1.000 23 S CB -1.288 62.313 63.200 0.669 0.000 0.928 23 S HN 1.434 nan 8.310 nan 0.000 0.434 24 Y N 1.477 121.742 120.300 -0.059 0.000 2.132 24 Y HA -0.324 4.223 4.550 -0.005 0.000 0.280 24 Y C 2.379 178.127 175.900 -0.252 0.000 1.193 24 Y CA 2.885 60.578 58.100 -0.679 0.000 1.157 24 Y CB -1.782 36.462 38.460 -0.359 0.000 0.966 24 Y HN 0.703 nan 8.280 nan 0.000 0.511 25 N N 0.459 119.119 118.700 -0.067 0.000 2.120 25 N HA -0.091 4.646 4.740 -0.005 0.000 0.188 25 N C 2.158 177.692 175.510 0.040 0.000 1.024 25 N CA 2.607 55.652 53.050 -0.008 0.000 0.852 25 N CB -0.503 38.000 38.487 0.026 0.000 1.003 25 N HN 0.621 nan 8.380 nan 0.000 0.424 26 S N -0.613 115.128 115.700 0.068 0.000 2.368 26 S HA -0.040 4.427 4.470 -0.005 0.000 0.224 26 S C 2.090 176.762 174.600 0.120 0.000 1.029 26 S CA 1.555 59.811 58.200 0.093 0.000 0.988 26 S CB -0.640 62.624 63.200 0.108 0.000 0.838 26 S HN 0.372 nan 8.310 nan 0.000 0.462 27 S N 1.558 117.347 115.700 0.148 0.000 2.357 27 S HA 0.189 4.656 4.470 -0.005 0.000 0.221 27 S C 2.506 177.355 174.600 0.415 0.000 1.031 27 S CA 0.879 59.227 58.200 0.245 0.000 0.982 27 S CB -0.586 62.761 63.200 0.246 0.000 0.853 27 S HN 0.773 nan 8.310 nan 0.000 0.458 28 A N 2.262 125.261 122.820 0.299 0.000 1.948 28 A HA -0.218 4.099 4.320 -0.005 0.000 0.220 28 A C 1.858 179.442 177.584 -0.000 0.000 1.177 28 A CA 1.730 53.717 52.037 -0.083 0.000 0.636 28 A CB -0.687 18.115 19.000 -0.330 0.000 0.815 28 A HN 0.716 nan 8.150 nan 0.000 0.449 29 E N -0.786 119.471 120.200 0.095 0.000 2.511 29 E HA 0.097 4.444 4.350 -0.005 0.000 0.196 29 E C 1.941 178.648 176.600 0.179 0.000 1.066 29 E CA 0.661 57.150 56.400 0.148 0.000 0.871 29 E CB -0.410 29.390 29.700 0.167 0.000 0.863 29 E HN 0.767 nan 8.360 nan 0.000 0.520 30 Q N 1.056 120.970 119.800 0.190 0.000 2.159 30 Q HA 0.091 4.428 4.340 -0.005 0.000 0.194 30 Q C 2.340 178.498 176.000 0.263 0.000 0.968 30 Q CA 0.951 56.873 55.803 0.199 0.000 0.837 30 Q CB -0.868 27.976 28.738 0.177 0.000 0.920 30 Q HN 0.203 nan 8.270 nan 0.000 0.485 31 V N 0.827 120.915 119.914 0.290 0.000 2.568 31 V HA -0.211 3.906 4.120 -0.005 0.000 0.253 31 V C 2.450 178.600 176.094 0.093 0.000 1.072 31 V CA 1.729 64.189 62.300 0.267 0.000 1.084 31 V CB -0.351 31.775 31.823 0.506 0.000 0.676 31 V HN 0.592 nan 8.190 nan 0.000 0.469 32 L N -1.907 119.319 121.223 0.004 0.000 2.095 32 L HA -0.080 4.257 4.340 -0.005 0.000 0.204 32 L C 2.267 179.142 176.870 0.008 0.000 1.080 32 L CA 1.497 56.253 54.840 -0.139 0.000 0.759 32 L CB -0.538 41.286 42.059 -0.392 0.000 0.914 32 L HN 0.394 nan 8.230 nan 0.000 0.439 33 F N 1.603 121.575 119.950 0.037 0.000 2.126 33 F HA -0.345 4.179 4.527 -0.005 0.000 0.299 33 F C 2.565 178.458 175.800 0.156 0.000 1.096 33 F CA 2.096 60.184 58.000 0.146 0.000 1.255 33 F CB -0.149 38.941 39.000 0.149 0.000 0.997 33 F HN 0.184 nan 8.300 nan 0.000 0.479 34 Q N 0.678 120.645 119.800 0.277 0.000 1.967 34 Q HA -0.219 4.118 4.340 -0.005 0.000 0.202 34 Q C 2.349 178.377 176.000 0.047 0.000 0.985 34 Q CA 2.351 58.258 55.803 0.174 0.000 0.839 34 Q CB -1.405 27.463 28.738 0.218 0.000 0.906 34 Q HN 0.403 nan 8.270 nan 0.000 0.423 35 S N 0.172 115.900 115.700 0.047 0.000 2.402 35 S HA -0.170 4.297 4.470 -0.005 0.000 0.233 35 S C 1.982 176.587 174.600 0.008 0.000 1.030 35 S CA 1.383 59.601 58.200 0.030 0.000 1.003 35 S CB -0.771 62.434 63.200 0.008 0.000 0.813 35 S HN 0.291 nan 8.310 nan 0.000 0.477 36 V N 2.142 122.011 119.914 -0.074 0.000 2.323 36 V HA 0.028 4.145 4.120 -0.005 0.000 0.244 36 V C 3.166 179.196 176.094 -0.108 0.000 1.041 36 V CA 1.527 63.748 62.300 -0.131 0.000 1.025 36 V CB -1.446 30.168 31.823 -0.350 0.000 0.656 36 V HN 0.679 nan 8.190 nan 0.000 0.451 37 A N -0.080 122.655 122.820 -0.142 0.000 1.969 37 A HA -0.039 4.278 4.320 -0.005 0.000 0.218 37 A C 2.381 180.044 177.584 0.131 0.000 1.169 37 A CA 1.833 53.908 52.037 0.064 0.000 0.635 37 A CB -0.608 18.267 19.000 -0.208 0.000 0.810 37 A HN 0.542 nan 8.150 nan 0.000 0.445 38 A N -0.287 122.585 122.820 0.087 0.000 1.858 38 A HA -0.076 4.241 4.320 -0.005 0.000 0.216 38 A C 2.460 180.139 177.584 0.159 0.000 1.190 38 A CA 2.075 54.180 52.037 0.113 0.000 0.617 38 A CB -0.956 18.101 19.000 0.095 0.000 0.827 38 A HN 0.455 nan 8.150 nan 0.000 0.443 39 S N -1.351 114.471 115.700 0.203 0.000 2.359 39 S HA -0.200 4.267 4.470 -0.005 0.000 0.224 39 S C 1.616 176.344 174.600 0.213 0.000 1.035 39 S CA 1.083 59.459 58.200 0.293 0.000 1.018 39 S CB -0.599 62.849 63.200 0.414 0.000 0.876 39 S HN 0.770 nan 8.310 nan 0.000 0.448 40 W N 2.418 123.654 121.300 -0.108 0.000 2.341 40 W HA -0.214 4.443 4.660 -0.004 0.000 0.283 40 W C 2.114 178.512 176.519 -0.202 0.000 1.215 40 W CA 1.343 58.401 57.345 -0.478 0.000 1.211 40 W CB -0.332 28.865 29.460 -0.438 0.000 1.131 40 W HN 0.357 nan 8.180 nan 0.000 0.552 41 A N -1.248 121.573 122.820 0.000 0.000 1.975 41 A HA -0.174 4.143 4.320 -0.005 0.000 0.215 41 A C 1.868 179.449 177.584 -0.006 0.000 1.170 41 A CA 1.408 53.430 52.037 -0.024 0.000 0.656 41 A CB -1.211 17.833 19.000 0.074 0.000 0.821 41 A HN 0.572 nan 8.150 nan 0.000 0.449 42 H N -0.761 118.273 119.070 -0.059 0.000 2.395 42 H HA -0.095 4.458 4.556 -0.005 0.000 0.299 42 H C 1.132 176.427 175.328 -0.056 0.000 1.070 42 H CA 1.099 57.131 56.048 -0.027 0.000 1.356 42 H CB 0.241 30.022 29.762 0.032 0.000 1.401 42 H HN 0.371 nan 8.280 nan 0.000 0.524 43 D N -0.452 119.890 120.400 -0.098 0.000 2.162 43 D HA -0.113 4.524 4.640 -0.005 0.000 0.203 43 D C 2.289 178.426 176.300 -0.272 0.000 0.967 43 D CA 1.703 55.598 54.000 -0.175 0.000 0.840 43 D CB -0.397 40.380 40.800 -0.039 0.000 0.972 43 D HN 0.526 nan 8.370 nan 0.000 0.482 44 T N -2.274 111.992 114.554 -0.480 0.000 3.023 44 T HA -0.050 4.297 4.350 -0.005 0.000 0.266 44 T C 0.744 175.308 174.700 -0.228 0.000 1.093 44 T CA 0.303 62.105 62.100 -0.496 0.000 1.129 44 T CB 0.146 68.565 68.868 -0.748 0.000 0.899 44 T HN -0.140 nan 8.240 nan 0.000 0.491 45 N N 0.162 118.781 118.700 -0.135 0.000 2.571 45 N HA 0.327 5.064 4.740 -0.005 0.000 0.286 45 N C -2.033 173.526 175.510 0.081 0.000 1.138 45 N CA -0.593 52.440 53.050 -0.028 0.000 0.859 45 N CB 1.516 39.990 38.487 -0.021 0.000 1.414 45 N HN 0.348 nan 8.380 nan 0.000 0.529 46 I N 3.574 124.207 120.570 0.106 0.000 2.269 46 I HA 0.273 4.440 4.170 -0.005 0.000 0.293 46 I C -0.078 176.127 176.117 0.147 0.000 1.106 46 I CA 0.161 61.602 61.300 0.235 0.000 1.248 46 I CB 0.043 38.122 38.000 0.131 0.000 1.444 46 I HN 0.533 nan 8.210 nan 0.000 0.497 47 T N 2.475 117.095 114.554 0.110 0.000 2.906 47 T HA 0.590 4.937 4.350 -0.005 0.000 0.295 47 T C 0.925 175.607 174.700 -0.031 0.000 1.075 47 T CA -0.213 61.905 62.100 0.030 0.000 1.005 47 T CB 1.811 70.686 68.868 0.013 0.000 1.136 47 T HN 0.383 nan 8.240 nan 0.000 0.498 48 A N 0.647 123.454 122.820 -0.021 0.000 1.940 48 A HA 0.146 4.463 4.320 -0.005 0.000 0.219 48 A C 2.467 180.011 177.584 -0.066 0.000 1.176 48 A CA 2.333 54.345 52.037 -0.041 0.000 0.631 48 A CB -1.725 17.266 19.000 -0.016 0.000 0.814 48 A HN 1.244 nan 8.150 nan 0.000 0.446 49 E N 0.715 120.887 120.200 -0.046 0.000 2.031 49 E HA -0.260 4.087 4.350 -0.005 0.000 0.193 49 E C 1.814 178.374 176.600 -0.067 0.000 0.994 49 E CA 1.600 57.976 56.400 -0.040 0.000 0.800 49 E CB -1.043 28.646 29.700 -0.018 0.000 0.752 49 E HN 0.713 nan 8.360 nan 0.000 0.447 50 N N 0.515 119.163 118.700 -0.088 0.000 2.166 50 N HA -0.068 4.669 4.740 -0.005 0.000 0.186 50 N C 2.158 177.507 175.510 -0.267 0.000 1.019 50 N CA 1.652 54.633 53.050 -0.114 0.000 0.856 50 N CB -0.390 38.061 38.487 -0.059 0.000 0.993 50 N HN 0.525 nan 8.380 nan 0.000 0.426 51 A N 1.835 124.375 122.820 -0.466 0.000 1.877 51 A HA -0.149 4.168 4.320 -0.005 0.000 0.216 51 A C 2.277 179.736 177.584 -0.209 0.000 1.186 51 A CA 1.321 53.007 52.037 -0.584 0.000 0.620 51 A CB -0.582 18.135 19.000 -0.471 0.000 0.822 51 A HN 0.246 nan 8.150 nan 0.000 0.443 52 R N -0.169 120.256 120.500 -0.125 0.000 2.091 52 R HA -0.172 4.165 4.340 -0.005 0.000 0.238 52 R C 2.323 178.605 176.300 -0.029 0.000 1.136 52 R CA 1.607 57.677 56.100 -0.051 0.000 0.959 52 R CB -0.326 29.953 30.300 -0.034 0.000 0.856 52 R HN 0.571 nan 8.270 nan 0.000 0.437 53 R N 0.474 120.951 120.500 -0.038 0.000 2.109 53 R HA -0.225 4.112 4.340 -0.005 0.000 0.227 53 R C 2.471 178.780 176.300 0.016 0.000 1.132 53 R CA 1.994 58.093 56.100 -0.002 0.000 0.907 53 R CB -0.812 29.490 30.300 0.003 0.000 0.825 53 R HN 0.315 nan 8.270 nan 0.000 0.432 54 Q N 1.640 121.445 119.800 0.009 0.000 2.142 54 Q HA -0.258 4.079 4.340 -0.005 0.000 0.213 54 Q C 1.639 177.679 176.000 0.066 0.000 1.004 54 Q CA 2.419 58.258 55.803 0.061 0.000 0.883 54 Q CB -0.284 28.515 28.738 0.102 0.000 0.939 54 Q HN 0.450 nan 8.270 nan 0.000 0.413 55 E N -0.706 119.519 120.200 0.042 0.000 2.265 55 E HA -0.201 4.146 4.350 -0.005 0.000 0.196 55 E C 2.158 178.795 176.600 0.061 0.000 0.996 55 E CA 1.123 57.557 56.400 0.056 0.000 0.832 55 E CB -0.129 29.594 29.700 0.038 0.000 0.756 55 E HN 0.761 nan 8.360 nan 0.000 0.491 56 E N 1.337 121.568 120.200 0.051 0.000 2.021 56 E HA 0.035 4.382 4.350 -0.005 0.000 0.189 56 E C 2.086 178.728 176.600 0.071 0.000 0.980 56 E CA 0.927 57.361 56.400 0.055 0.000 0.803 56 E CB -0.819 28.908 29.700 0.046 0.000 0.766 56 E HN 0.270 nan 8.360 nan 0.000 0.449 57 A N 1.148 124.012 122.820 0.074 0.000 1.958 57 A HA 0.089 4.406 4.320 -0.005 0.000 0.221 57 A C 2.794 180.433 177.584 0.091 0.000 1.178 57 A CA 2.904 54.993 52.037 0.086 0.000 0.642 57 A CB -0.856 18.195 19.000 0.085 0.000 0.816 57 A HN 1.069 nan 8.150 nan 0.000 0.453 58 A N -0.644 122.230 122.820 0.091 0.000 1.902 58 A HA -0.039 4.278 4.320 -0.005 0.000 0.217 58 A C 2.179 179.823 177.584 0.100 0.000 1.181 58 A CA 1.444 53.540 52.037 0.099 0.000 0.623 58 A CB -0.558 18.512 19.000 0.116 0.000 0.818 58 A HN 0.495 nan 8.150 nan 0.000 0.443 59 L N -0.761 120.518 121.223 0.093 0.000 2.083 59 L HA -0.233 4.104 4.340 -0.005 0.000 0.209 59 L C 3.125 180.052 176.870 0.096 0.000 1.083 59 L CA 1.282 56.173 54.840 0.086 0.000 0.752 59 L CB -0.475 41.627 42.059 0.072 0.000 0.899 59 L HN 0.530 nan 8.230 nan 0.000 0.433 60 L N -2.288 118.999 121.223 0.107 0.000 1.988 60 L HA -0.182 4.155 4.340 -0.005 0.000 0.207 60 L C 2.637 179.617 176.870 0.184 0.000 1.071 60 L CA 2.500 57.422 54.840 0.137 0.000 0.744 60 L CB -1.599 40.544 42.059 0.140 0.000 0.893 60 L HN 0.287 nan 8.230 nan 0.000 0.433 61 S N -1.118 114.676 115.700 0.157 0.000 2.359 61 S HA -0.353 4.114 4.470 -0.005 0.000 0.223 61 S C 2.117 176.798 174.600 0.135 0.000 1.039 61 S CA 1.828 60.108 58.200 0.133 0.000 1.042 61 S CB -0.512 62.716 63.200 0.048 0.000 0.915 61 S HN 0.804 nan 8.310 nan 0.000 0.439 62 Q N 0.246 120.109 119.800 0.105 0.000 2.197 62 Q HA -0.153 4.184 4.340 -0.005 0.000 0.207 62 Q C 2.089 178.156 176.000 0.112 0.000 0.984 62 Q CA 1.417 57.270 55.803 0.082 0.000 0.869 62 Q CB -0.057 28.716 28.738 0.059 0.000 0.906 62 Q HN 0.582 nan 8.270 nan 0.000 0.426 63 E N -0.657 119.632 120.200 0.148 0.000 2.498 63 E HA -0.009 4.338 4.350 -0.005 0.000 0.203 63 E C 1.179 177.942 176.600 0.271 0.000 1.013 63 E CA -0.327 56.168 56.400 0.159 0.000 0.927 63 E CB 0.161 29.920 29.700 0.097 0.000 1.012 63 E HN 0.393 nan 8.360 nan 0.000 0.482 64 F N 1.124 121.155 119.950 0.134 0.000 2.075 64 F HA -0.164 4.359 4.527 -0.005 0.000 0.297 64 F C 2.154 178.121 175.800 0.278 0.000 1.113 64 F CA 1.379 59.514 58.000 0.224 0.000 1.218 64 F CB -0.013 39.091 39.000 0.173 0.000 0.984 64 F HN 0.109 nan 8.300 nan 0.000 0.472 65 A N 0.234 123.329 122.820 0.459 0.000 1.986 65 A HA -0.310 4.007 4.320 -0.005 0.000 0.220 65 A C 2.100 179.853 177.584 0.282 0.000 1.171 65 A CA 2.070 54.266 52.037 0.265 0.000 0.640 65 A CB -1.028 18.026 19.000 0.090 0.000 0.811 65 A HN 0.709 nan 8.150 nan 0.000 0.451 66 E N -0.227 120.112 120.200 0.231 0.000 2.076 66 E HA 0.008 4.355 4.350 -0.005 0.000 0.190 66 E C 2.104 178.813 176.600 0.183 0.000 0.979 66 E CA 0.931 57.425 56.400 0.156 0.000 0.807 66 E CB -0.333 29.419 29.700 0.086 0.000 0.761 66 E HN 0.482 nan 8.360 nan 0.000 0.454 67 A N 1.138 124.086 122.820 0.212 0.000 1.842 67 A HA -0.210 4.107 4.320 -0.005 0.000 0.217 67 A C 1.857 179.510 177.584 0.115 0.000 1.206 67 A CA 1.800 53.888 52.037 0.085 0.000 0.630 67 A CB -1.484 17.507 19.000 -0.015 0.000 0.839 67 A HN 0.567 nan 8.150 nan 0.000 0.447 68 W N -0.093 121.334 121.300 0.211 0.000 2.425 68 W HA 0.135 4.791 4.660 -0.005 0.000 0.277 68 W C 2.438 179.147 176.519 0.317 0.000 1.231 68 W CA 0.642 58.161 57.345 0.290 0.000 1.248 68 W CB -0.909 28.843 29.460 0.486 0.000 1.117 68 W HN 0.423 nan 8.180 nan 0.000 0.568 69 G N 0.399 109.468 108.800 0.449 0.000 2.604 69 G HA2 -0.317 3.640 3.960 -0.005 0.000 0.216 69 G HA3 -0.317 3.640 3.960 -0.005 0.000 0.216 69 G C 1.624 176.652 174.900 0.212 0.000 1.265 69 G CA 2.394 47.663 45.100 0.282 0.000 0.804 69 G HN 0.326 nan 8.290 nan 0.000 0.579 70 Q N -0.062 119.820 119.800 0.138 0.000 2.364 70 Q HA 0.057 4.394 4.340 -0.005 0.000 0.209 70 Q C 2.525 178.569 176.000 0.073 0.000 0.977 70 Q CA 2.731 58.581 55.803 0.078 0.000 0.885 70 Q CB -0.936 27.822 28.738 0.033 0.000 0.941 70 Q HN 0.796 nan 8.270 nan 0.000 0.464 71 K N 0.183 120.643 120.400 0.100 0.000 2.005 71 K HA 0.465 4.782 4.320 -0.005 0.000 0.206 71 K C 2.689 179.391 176.600 0.171 0.000 1.044 71 K CA 1.485 57.794 56.287 0.037 0.000 0.942 71 K CB -1.256 31.178 32.500 -0.110 0.000 0.727 71 K HN 0.996 nan 8.250 nan 0.000 0.439 72 A N 2.135 125.268 122.820 0.522 0.000 1.997 72 A HA -0.268 4.049 4.320 -0.005 0.000 0.221 72 A C 2.175 179.946 177.584 0.311 0.000 1.172 72 A CA 2.374 54.836 52.037 0.708 0.000 0.645 72 A CB -0.432 18.875 19.000 0.512 0.000 0.813 72 A HN 0.698 nan 8.150 nan 0.000 0.454 73 K N -1.357 119.159 120.400 0.193 0.000 2.352 73 K HA 0.265 4.582 4.320 -0.005 0.000 0.194 73 K C 1.937 178.583 176.600 0.075 0.000 1.038 73 K CA 0.729 57.088 56.287 0.121 0.000 1.023 73 K CB -0.213 32.337 32.500 0.082 0.000 0.840 73 K HN 0.424 nan 8.250 nan 0.000 0.519 74 E N 2.599 122.825 120.200 0.045 0.000 2.097 74 E HA -0.154 4.193 4.350 -0.005 0.000 0.196 74 E C 1.824 178.425 176.600 0.001 0.000 1.000 74 E CA 2.066 58.467 56.400 0.002 0.000 0.804 74 E CB -0.756 28.921 29.700 -0.038 0.000 0.740 74 E HN 0.579 nan 8.360 nan 0.000 0.454 75 L N -6.742 114.470 121.223 -0.019 0.000 3.515 75 L HA 0.438 4.775 4.340 -0.005 0.000 0.322 75 L C 1.374 178.388 176.870 0.240 0.000 1.225 75 L CA -0.368 54.488 54.840 0.026 0.000 1.104 75 L CB 0.250 42.262 42.059 -0.077 0.000 1.506 75 L HN 0.187 nan 8.230 nan 0.000 0.624 76 Y N 0.211 120.612 120.300 0.168 0.000 2.636 76 Y HA 0.335 4.882 4.550 -0.005 0.000 0.260 76 Y C 1.832 177.766 175.900 0.057 0.000 1.177 76 Y CA -0.425 57.777 58.100 0.169 0.000 1.209 76 Y CB 0.874 39.445 38.460 0.185 0.000 1.166 76 Y HN 0.243 nan 8.280 nan 0.000 0.531 77 E N 1.240 121.558 120.200 0.198 0.000 2.079 77 E HA -0.016 4.331 4.350 -0.005 0.000 0.191 77 E C -0.745 175.891 176.600 0.060 0.000 0.961 77 E CA 0.376 56.827 56.400 0.085 0.000 0.823 77 E CB -0.661 29.078 29.700 0.066 0.000 0.789 77 E HN 0.313 nan 8.360 nan 0.000 0.459 78 P HA 0.012 nan 4.420 nan 0.000 0.242 78 P C 0.796 178.151 177.300 0.091 0.000 1.197 78 P CA 0.812 63.955 63.100 0.072 0.000 0.765 78 P CB 0.075 31.818 31.700 0.071 0.000 0.936 79 I N -4.372 116.278 120.570 0.132 0.000 4.592 79 I HA 0.381 4.548 4.170 -0.005 0.000 0.329 79 I C 1.379 177.628 176.117 0.220 0.000 1.309 79 I CA -0.072 61.344 61.300 0.194 0.000 1.243 79 I CB -1.154 37.002 38.000 0.262 0.000 1.241 79 I HN 0.057 nan 8.210 nan 0.000 0.434 80 W N -0.062 121.228 121.300 -0.017 0.000 2.089 80 W HA 0.500 5.157 4.660 -0.005 0.000 0.355 80 W C 1.075 177.454 176.519 -0.233 0.000 1.305 80 W CA 1.638 58.645 57.345 -0.564 0.000 1.281 80 W CB -0.494 28.599 29.460 -0.612 0.000 1.183 80 W HN 2.168 nan 8.180 nan 0.000 0.604 81 Q N -0.599 119.047 119.800 -0.257 0.000 2.393 81 Q HA -0.237 4.100 4.340 -0.005 0.000 0.181 81 Q C 0.411 176.429 176.000 0.029 0.000 0.594 81 Q CA 1.692 57.447 55.803 -0.080 0.000 1.339 81 Q CB -2.338 26.371 28.738 -0.049 0.000 1.164 81 Q HN 1.193 nan 8.270 nan 0.000 0.974 82 N N -1.243 117.542 118.700 0.143 0.000 2.240 82 N HA 0.287 5.024 4.740 -0.005 0.000 0.240 82 N C -0.973 174.717 175.510 0.301 0.000 1.277 82 N CA -0.136 53.025 53.050 0.184 0.000 0.873 82 N CB 0.548 39.129 38.487 0.156 0.000 1.222 82 N HN 0.382 nan 8.380 nan 0.000 0.507 83 F N 1.725 121.653 119.950 -0.036 0.000 2.434 83 F HA 0.179 4.703 4.527 -0.005 0.000 0.358 83 F C 2.042 177.817 175.800 -0.042 0.000 1.136 83 F CA -0.235 57.734 58.000 -0.051 0.000 1.157 83 F CB 0.524 39.478 39.000 -0.077 0.000 1.167 83 F HN -0.094 nan 8.300 nan 0.000 0.539 84 T N 0.712 115.305 114.554 0.065 0.000 2.594 84 T HA -0.309 4.038 4.350 -0.005 0.000 0.266 84 T C 0.896 175.620 174.700 0.039 0.000 1.070 84 T CA 1.942 64.059 62.100 0.029 0.000 1.166 84 T CB -0.315 68.543 68.868 -0.017 0.000 0.862 84 T HN 0.456 nan 8.240 nan 0.000 0.436 85 D N 2.632 123.054 120.400 0.037 0.000 2.671 85 D HA 0.117 4.754 4.640 -0.005 0.000 0.228 85 D C -1.695 174.640 176.300 0.058 0.000 1.102 85 D CA -2.351 51.669 54.000 0.033 0.000 1.044 85 D CB 0.526 41.335 40.800 0.016 0.000 1.113 85 D HN 0.195 nan 8.370 nan 0.000 0.480 86 P HA -0.160 nan 4.420 nan 0.000 0.228 86 P C 1.108 178.408 177.300 0.000 0.000 1.151 86 P CA 0.593 63.711 63.100 0.030 0.000 0.770 86 P CB -0.106 31.601 31.700 0.012 0.000 0.786 87 Q N -0.025 119.774 119.800 -0.001 0.000 2.576 87 Q HA -0.083 4.254 4.340 -0.005 0.000 0.218 87 Q C 1.419 177.409 176.000 -0.016 0.000 0.983 87 Q CA 1.019 56.813 55.803 -0.015 0.000 0.920 87 Q CB -0.511 28.221 28.738 -0.012 0.000 0.973 87 Q HN 0.249 nan 8.270 nan 0.000 0.528 88 L N -2.065 119.157 121.223 -0.002 0.000 2.694 88 L HA 0.352 4.689 4.340 -0.005 0.000 0.228 88 L C 2.377 179.229 176.870 -0.029 0.000 1.048 88 L CA 0.822 55.661 54.840 -0.001 0.000 0.887 88 L CB -1.507 40.577 42.059 0.041 0.000 1.265 88 L HN 0.266 nan 8.230 nan 0.000 0.492 89 R N 0.862 121.350 120.500 -0.021 0.000 2.249 89 R HA 0.034 4.371 4.340 -0.005 0.000 0.230 89 R C 2.184 178.386 176.300 -0.164 0.000 1.121 89 R CA 2.124 58.121 56.100 -0.173 0.000 0.997 89 R CB -1.625 28.594 30.300 -0.134 0.000 0.867 89 R HN 1.079 nan 8.270 nan 0.000 0.465 90 R N 0.367 120.809 120.500 -0.096 0.000 2.427 90 R HA 0.519 4.856 4.340 -0.005 0.000 0.262 90 R C 1.653 177.904 176.300 -0.081 0.000 0.943 90 R CA 0.611 56.663 56.100 -0.081 0.000 1.081 90 R CB -0.599 29.664 30.300 -0.063 0.000 1.166 90 R HN 0.563 nan 8.270 nan 0.000 0.534 91 I N -0.965 119.547 120.570 -0.096 0.000 3.194 91 I HA 0.085 4.252 4.170 -0.005 0.000 0.271 91 I C 2.042 178.081 176.117 -0.130 0.000 1.150 91 I CA 0.446 61.688 61.300 -0.097 0.000 1.440 91 I CB 0.037 37.980 38.000 -0.095 0.000 1.276 91 I HN 0.138 nan 8.210 nan 0.000 0.457 92 I N 1.542 122.004 120.570 -0.180 0.000 2.264 92 I HA -0.231 3.936 4.170 -0.005 0.000 0.248 92 I C 2.523 178.553 176.117 -0.145 0.000 1.111 92 I CA 1.797 62.958 61.300 -0.232 0.000 1.382 92 I CB -0.643 37.179 38.000 -0.296 0.000 1.060 92 I HN 0.266 nan 8.210 nan 0.000 0.418 93 G N 0.128 108.854 108.800 -0.123 0.000 2.471 93 G HA2 -0.119 3.838 3.960 -0.005 0.000 0.219 93 G HA3 -0.119 3.838 3.960 -0.005 0.000 0.219 93 G C 1.754 176.659 174.900 0.009 0.000 1.125 93 G CA 0.714 45.780 45.100 -0.056 0.000 0.775 93 G HN 0.498 nan 8.290 nan 0.000 0.548 94 A N -0.084 122.730 122.820 -0.010 0.000 2.021 94 A HA 0.309 4.626 4.320 -0.005 0.000 0.216 94 A C 2.410 180.018 177.584 0.041 0.000 1.163 94 A CA 1.170 53.223 52.037 0.028 0.000 0.676 94 A CB -0.081 18.908 19.000 -0.019 0.000 0.818 94 A HN 0.197 nan 8.150 nan 0.000 0.453 95 V N 0.344 120.262 119.914 0.007 0.000 2.649 95 V HA -0.100 4.017 4.120 -0.005 0.000 0.248 95 V C 2.441 178.594 176.094 0.098 0.000 1.054 95 V CA 1.600 63.929 62.300 0.048 0.000 1.073 95 V CB -0.700 31.131 31.823 0.013 0.000 0.699 95 V HN 0.680 nan 8.190 nan 0.000 0.463 96 R N 0.562 121.102 120.500 0.067 0.000 2.357 96 R HA -0.061 4.276 4.340 -0.005 0.000 0.202 96 R C 0.007 176.346 176.300 0.065 0.000 1.047 96 R CA 0.806 56.950 56.100 0.074 0.000 1.034 96 R CB -0.100 30.224 30.300 0.040 0.000 0.875 96 R HN 0.403 nan 8.270 nan 0.000 0.473 97 T N 0.384 114.993 114.554 0.091 0.000 2.864 97 T HA 0.427 4.774 4.350 -0.005 0.000 0.310 97 T C 0.863 175.619 174.700 0.093 0.000 1.040 97 T CA -0.029 62.131 62.100 0.100 0.000 0.977 97 T CB 1.582 70.576 68.868 0.210 0.000 0.976 97 T HN 0.162 nan 8.240 nan 0.000 0.459 98 L N 2.538 123.776 121.223 0.025 0.000 2.189 98 L HA 0.679 5.016 4.340 -0.005 0.000 0.199 98 L C 2.090 178.893 176.870 -0.111 0.000 1.074 98 L CA 1.708 56.540 54.840 -0.013 0.000 0.783 98 L CB -1.888 40.156 42.059 -0.026 0.000 0.955 98 L HN 0.997 nan 8.230 nan 0.000 0.460 99 G N -0.889 107.742 108.800 -0.281 0.000 4.257 99 G HA2 -0.310 3.647 3.960 -0.005 0.000 0.270 99 G HA3 -0.310 3.647 3.960 -0.005 0.000 0.270 99 G C 1.575 176.009 174.900 -0.777 0.000 1.717 99 G CA 1.355 45.979 45.100 -0.793 0.000 1.170 99 G HN 1.626 nan 8.290 nan 0.000 0.642 100 S N 1.283 116.621 115.700 -0.604 0.000 2.421 100 S HA 0.472 4.939 4.470 -0.005 0.000 0.224 100 S C 2.503 176.894 174.600 -0.349 0.000 1.035 100 S CA 1.530 59.368 58.200 -0.603 0.000 0.953 100 S CB -0.301 62.424 63.200 -0.793 0.000 0.810 100 S HN 1.946 nan 8.310 nan 0.000 0.497 101 A N 2.208 124.894 122.820 -0.224 0.000 2.285 101 A HA -0.053 4.264 4.320 -0.005 0.000 0.214 101 A C 1.074 178.589 177.584 -0.114 0.000 1.188 101 A CA 1.203 53.172 52.037 -0.114 0.000 0.707 101 A CB -0.886 18.092 19.000 -0.037 0.000 0.771 101 A HN 0.635 nan 8.150 nan 0.000 0.488 102 N N -0.631 117.963 118.700 -0.177 0.000 2.295 102 N HA 0.342 5.079 4.740 -0.005 0.000 0.221 102 N C -0.673 174.744 175.510 -0.155 0.000 1.129 102 N CA 0.087 53.049 53.050 -0.147 0.000 0.836 102 N CB 0.381 38.765 38.487 -0.172 0.000 1.040 102 N HN 0.400 nan 8.380 nan 0.000 0.494 103 L N 1.587 122.715 121.223 -0.159 0.000 2.313 103 L HA 0.508 4.845 4.340 -0.005 0.000 0.283 103 L C -2.097 174.719 176.870 -0.089 0.000 1.013 103 L CA -2.289 52.464 54.840 -0.146 0.000 0.816 103 L CB 1.931 43.869 42.059 -0.201 0.000 1.236 103 L HN -0.081 nan 8.230 nan 0.000 0.419 104 P HA -0.077 nan 4.420 nan 0.000 0.267 104 P C 1.202 178.484 177.300 -0.029 0.000 1.195 104 P CA 0.042 63.117 63.100 -0.042 0.000 0.773 104 P CB 0.700 32.378 31.700 -0.037 0.000 0.837 105 L N 2.673 123.887 121.223 -0.015 0.000 2.010 105 L HA -0.306 4.031 4.340 -0.005 0.000 0.219 105 L C 2.716 179.590 176.870 0.008 0.000 1.077 105 L CA 3.804 58.644 54.840 -0.000 0.000 0.773 105 L CB -2.569 39.493 42.059 0.004 0.000 0.892 105 L HN 0.615 nan 8.230 nan 0.000 0.436 106 A N -1.056 121.766 122.820 0.004 0.000 1.859 106 A HA -0.296 4.021 4.320 -0.005 0.000 0.217 106 A C 2.488 180.083 177.584 0.019 0.000 1.198 106 A CA 2.121 54.164 52.037 0.011 0.000 0.629 106 A CB -0.754 18.249 19.000 0.004 0.000 0.830 106 A HN 0.733 nan 8.150 nan 0.000 0.446 107 K N -0.800 119.603 120.400 0.006 0.000 2.103 107 K HA -0.139 4.178 4.320 -0.005 0.000 0.207 107 K C 2.313 178.938 176.600 0.042 0.000 1.048 107 K CA 1.469 57.762 56.287 0.010 0.000 0.930 107 K CB -0.182 32.300 32.500 -0.029 0.000 0.716 107 K HN 0.400 nan 8.250 nan 0.000 0.444 108 R N 0.669 121.183 120.500 0.024 0.000 2.096 108 R HA -0.142 4.195 4.340 -0.005 0.000 0.235 108 R C 2.312 178.693 176.300 0.135 0.000 1.127 108 R CA 1.443 57.580 56.100 0.061 0.000 0.968 108 R CB -0.142 30.171 30.300 0.023 0.000 0.861 108 R HN 0.347 nan 8.270 nan 0.000 0.440 109 Q N 0.289 120.142 119.800 0.089 0.000 2.119 109 Q HA -0.164 4.173 4.340 -0.005 0.000 0.201 109 Q C 2.133 178.190 176.000 0.093 0.000 0.972 109 Q CA 1.249 57.102 55.803 0.084 0.000 0.847 109 Q CB 0.031 28.802 28.738 0.054 0.000 0.903 109 Q HN 0.421 nan 8.270 nan 0.000 0.433 110 Q N -0.302 119.554 119.800 0.093 0.000 2.020 110 Q HA -0.223 4.114 4.340 -0.005 0.000 0.202 110 Q C 1.752 177.830 176.000 0.130 0.000 0.982 110 Q CA 1.603 57.460 55.803 0.089 0.000 0.838 110 Q CB -0.314 28.469 28.738 0.075 0.000 0.899 110 Q HN 0.338 nan 8.270 nan 0.000 0.423 111 Y N 2.473 122.789 120.300 0.026 0.000 1.979 111 Y HA -0.367 4.180 4.550 -0.005 0.000 0.262 111 Y C 1.990 177.949 175.900 0.098 0.000 1.142 111 Y CA 2.131 60.259 58.100 0.047 0.000 1.096 111 Y CB -0.591 37.873 38.460 0.007 0.000 0.958 111 Y HN 0.188 nan 8.280 nan 0.000 0.484 112 N N 0.436 119.236 118.700 0.167 0.000 2.184 112 N HA -0.265 4.472 4.740 -0.005 0.000 0.190 112 N C 1.865 177.398 175.510 0.038 0.000 1.011 112 N CA 1.469 54.567 53.050 0.080 0.000 0.867 112 N CB -0.751 37.818 38.487 0.135 0.000 0.993 112 N HN 0.552 nan 8.380 nan 0.000 0.433 113 A N 1.786 124.636 122.820 0.050 0.000 1.855 113 A HA -0.047 4.270 4.320 -0.005 0.000 0.215 113 A C 2.476 180.079 177.584 0.032 0.000 1.191 113 A CA 0.814 52.877 52.037 0.043 0.000 0.613 113 A CB -0.813 18.214 19.000 0.045 0.000 0.829 113 A HN 0.164 nan 8.150 nan 0.000 0.442 114 L N -0.273 120.965 121.223 0.024 0.000 1.978 114 L HA -0.283 4.054 4.340 -0.005 0.000 0.218 114 L C 2.675 179.546 176.870 0.002 0.000 1.075 114 L CA 1.699 56.557 54.840 0.030 0.000 0.767 114 L CB -0.871 41.228 42.059 0.066 0.000 0.890 114 L HN 0.422 nan 8.230 nan 0.000 0.434 115 L N -1.084 120.110 121.223 -0.048 0.000 1.963 115 L HA -0.321 4.016 4.340 -0.005 0.000 0.220 115 L C 2.803 179.672 176.870 -0.001 0.000 1.076 115 L CA 1.763 56.567 54.840 -0.060 0.000 0.772 115 L CB -1.040 40.968 42.059 -0.086 0.000 0.892 115 L HN 0.265 nan 8.230 nan 0.000 0.435 116 S N -0.115 115.618 115.700 0.055 0.000 2.381 116 S HA -0.236 4.231 4.470 -0.005 0.000 0.230 116 S C 1.766 176.443 174.600 0.129 0.000 1.052 116 S CA 2.096 60.387 58.200 0.151 0.000 1.068 116 S CB -0.301 62.985 63.200 0.144 0.000 0.918 116 S HN 0.434 nan 8.310 nan 0.000 0.448 117 N N 0.865 119.610 118.700 0.075 0.000 2.062 117 N HA 0.026 4.763 4.740 -0.005 0.000 0.191 117 N C 1.859 177.395 175.510 0.045 0.000 1.042 117 N CA 1.423 54.511 53.050 0.062 0.000 0.845 117 N CB -0.634 37.880 38.487 0.046 0.000 1.024 117 N HN 0.435 nan 8.380 nan 0.000 0.424 118 M N 0.808 120.423 119.600 0.024 0.000 2.088 118 M HA -0.203 4.274 4.480 -0.005 0.000 0.256 118 M C 2.225 178.531 176.300 0.010 0.000 1.071 118 M CA 2.011 57.322 55.300 0.017 0.000 1.097 118 M CB -0.735 31.856 32.600 -0.014 0.000 1.315 118 M HN 0.252 nan 8.290 nan 0.000 0.406 119 S N -0.105 115.569 115.700 -0.043 0.000 2.419 119 S HA -0.166 4.301 4.470 -0.005 0.000 0.235 119 S C 1.977 176.590 174.600 0.022 0.000 1.019 119 S CA 1.073 59.226 58.200 -0.079 0.000 0.982 119 S CB -0.488 62.627 63.200 -0.141 0.000 0.789 119 S HN 0.437 nan 8.310 nan 0.000 0.490 120 R N 0.974 121.503 120.500 0.048 0.000 2.080 120 R HA 0.211 4.548 4.340 -0.005 0.000 0.222 120 R C 2.260 178.607 176.300 0.078 0.000 1.107 120 R CA 1.189 57.336 56.100 0.078 0.000 0.980 120 R CB -0.456 29.909 30.300 0.109 0.000 0.879 120 R HN 0.533 nan 8.270 nan 0.000 0.439 121 I N 0.113 120.719 120.570 0.060 0.000 2.226 121 I HA -0.304 3.863 4.170 -0.005 0.000 0.245 121 I C 2.279 178.404 176.117 0.014 0.000 1.100 121 I CA 1.344 62.658 61.300 0.025 0.000 1.374 121 I CB -0.426 37.579 38.000 0.009 0.000 1.057 121 I HN 0.210 nan 8.210 nan 0.000 0.413 122 Y N 0.942 121.221 120.300 -0.035 0.000 2.242 122 Y HA -0.185 4.362 4.550 -0.005 0.000 0.291 122 Y C 2.415 178.397 175.900 0.137 0.000 1.137 122 Y CA 1.550 59.650 58.100 -0.001 0.000 1.181 122 Y CB 0.123 38.540 38.460 -0.072 0.000 0.989 122 Y HN -0.015 nan 8.280 nan 0.000 0.527 123 S N -1.105 114.788 115.700 0.322 0.000 2.605 123 S HA 0.049 4.516 4.470 -0.005 0.000 0.217 123 S C 1.180 175.880 174.600 0.167 0.000 0.958 123 S CA 0.825 59.208 58.200 0.304 0.000 0.919 123 S CB 0.142 63.499 63.200 0.262 0.000 0.780 123 S HN 0.465 nan 8.310 nan 0.000 0.507 124 T N 1.320 115.939 114.554 0.109 0.000 2.959 124 T HA 0.378 4.725 4.350 -0.005 0.000 0.254 124 T C 0.858 175.598 174.700 0.066 0.000 1.003 124 T CA 0.098 62.246 62.100 0.081 0.000 0.950 124 T CB 0.296 69.200 68.868 0.060 0.000 1.090 124 T HN 0.355 nan 8.240 nan 0.000 0.503 125 A N 2.073 124.918 122.820 0.041 0.000 2.492 125 A HA 0.517 4.834 4.320 -0.005 0.000 0.236 125 A C 0.153 177.815 177.584 0.131 0.000 1.078 125 A CA 0.366 52.411 52.037 0.013 0.000 0.773 125 A CB 0.210 19.100 19.000 -0.184 0.000 1.023 125 A HN 0.441 nan 8.150 nan 0.000 0.504 126 K N -0.448 120.001 120.400 0.082 0.000 2.555 126 K HA 0.578 4.895 4.320 -0.005 0.000 0.279 126 K C -1.841 174.811 176.600 0.087 0.000 0.986 126 K CA -0.789 55.577 56.287 0.131 0.000 0.880 126 K CB 2.368 34.926 32.500 0.097 0.000 1.474 126 K HN 0.343 nan 8.250 nan 0.000 0.433 127 V N 1.451 121.444 119.914 0.130 0.000 2.409 127 V HA 0.368 4.485 4.120 -0.005 0.000 0.291 127 V C -0.699 175.394 176.094 -0.003 0.000 1.020 127 V CA -0.719 61.616 62.300 0.058 0.000 0.848 127 V CB 1.138 33.039 31.823 0.131 0.000 0.990 127 V HN 0.830 nan 8.190 nan 0.000 0.430 128 C N 5.748 125.023 119.300 -0.042 0.000 2.435 128 C HA 0.754 5.211 4.460 -0.005 0.000 0.333 128 C C -0.022 174.975 174.990 0.012 0.000 1.202 128 C CA -1.004 57.971 59.018 -0.071 0.000 1.830 128 C CB 0.969 28.678 27.740 -0.051 0.000 2.326 128 C HN 0.647 nan 8.230 nan 0.000 0.507 129 L N 3.056 124.215 121.223 -0.107 0.000 2.421 129 L HA 0.380 4.717 4.340 -0.005 0.000 0.263 129 L C -1.328 175.494 176.870 -0.080 0.000 1.122 129 L CA -1.090 53.681 54.840 -0.116 0.000 0.804 129 L CB -0.270 41.586 42.059 -0.338 0.000 1.150 129 L HN 0.423 nan 8.230 nan 0.000 0.457 130 P HA -0.052 nan 4.420 nan 0.000 0.208 130 P C 1.254 178.510 177.300 -0.073 0.000 1.203 130 P CA 1.633 64.692 63.100 -0.068 0.000 0.920 130 P CB 0.050 31.677 31.700 -0.121 0.000 0.769 131 N N -0.264 118.381 118.700 -0.092 0.000 2.124 131 N HA 0.001 4.738 4.740 -0.005 0.000 0.188 131 N C 1.323 176.793 175.510 -0.067 0.000 1.045 131 N CA 1.545 54.552 53.050 -0.071 0.000 0.846 131 N CB -1.618 36.828 38.487 -0.070 0.000 1.020 131 N HN 0.305 nan 8.380 nan 0.000 0.432 132 K N 1.362 121.715 120.400 -0.080 0.000 2.319 132 K HA 0.486 4.803 4.320 -0.005 0.000 0.277 132 K C 0.763 177.313 176.600 -0.083 0.000 1.111 132 K CA 0.397 56.638 56.287 -0.076 0.000 1.093 132 K CB -1.801 30.648 32.500 -0.085 0.000 0.910 132 K HN 0.965 nan 8.250 nan 0.000 0.452 133 T N 1.404 115.921 114.554 -0.062 0.000 4.216 133 T HA 0.488 4.835 4.350 -0.005 0.000 0.221 133 T C 0.606 175.270 174.700 -0.059 0.000 0.939 133 T CA 0.530 62.596 62.100 -0.057 0.000 1.218 133 T CB -0.686 68.159 68.868 -0.039 0.000 1.266 133 T HN 1.162 nan 8.240 nan 0.000 0.917 134 A N 1.491 124.260 122.820 -0.085 0.000 2.346 134 A HA 0.976 5.293 4.320 -0.005 0.000 0.313 134 A C 0.816 178.340 177.584 -0.101 0.000 1.140 134 A CA -0.068 51.923 52.037 -0.076 0.000 0.826 134 A CB 0.032 18.988 19.000 -0.073 0.000 1.332 134 A HN 1.114 nan 8.150 nan 0.000 0.457 135 T N 0.027 114.545 114.554 -0.061 0.000 2.819 135 T HA 0.317 4.664 4.350 -0.005 0.000 0.282 135 T C 0.375 175.016 174.700 -0.099 0.000 1.013 135 T CA 0.590 62.671 62.100 -0.031 0.000 1.159 135 T CB -1.037 67.853 68.868 0.037 0.000 1.007 135 T HN 0.764 nan 8.240 nan 0.000 0.514 136 C N 5.156 124.424 119.300 -0.053 0.000 2.514 136 C HA 0.406 4.863 4.460 -0.005 0.000 0.392 136 C C 0.703 175.749 174.990 0.094 0.000 1.294 136 C CA -1.330 57.648 59.018 -0.067 0.000 1.957 136 C CB -0.659 27.072 27.740 -0.015 0.000 2.541 136 C HN 0.767 nan 8.230 nan 0.000 0.569 137 W N 2.430 123.771 121.300 0.068 0.000 2.150 137 W HA 0.435 5.093 4.660 -0.004 0.000 0.341 137 W C 0.734 177.283 176.519 0.049 0.000 1.276 137 W CA -0.267 57.112 57.345 0.056 0.000 1.238 137 W CB 0.214 29.714 29.460 0.067 0.000 1.128 137 W HN 0.730 nan 8.180 nan 0.000 0.581 138 S N 1.187 117.043 115.700 0.259 0.000 2.566 138 S HA 0.330 4.797 4.470 -0.005 0.000 0.298 138 S C 0.438 175.041 174.600 0.006 0.000 1.083 138 S CA -0.810 57.474 58.200 0.139 0.000 0.978 138 S CB 2.025 65.290 63.200 0.108 0.000 1.073 138 S HN 0.324 nan 8.310 nan 0.000 0.491 139 L N 1.101 122.247 121.223 -0.128 0.000 2.034 139 L HA 0.024 4.361 4.340 -0.005 0.000 0.217 139 L C 0.362 177.099 176.870 -0.221 0.000 1.077 139 L CA 2.389 56.971 54.840 -0.431 0.000 0.769 139 L CB -0.644 40.924 42.059 -0.819 0.000 0.890 139 L HN 0.976 nan 8.230 nan 0.000 0.435 140 D N -2.145 118.204 120.400 -0.085 0.000 2.593 140 D HA 0.299 4.936 4.640 -0.005 0.000 0.251 140 D C -2.095 174.206 176.300 0.002 0.000 1.140 140 D CA -1.954 52.030 54.000 -0.027 0.000 0.855 140 D CB 1.911 42.731 40.800 0.032 0.000 1.267 140 D HN 0.025 nan 8.370 nan 0.000 0.532 141 P HA 0.124 nan 4.420 nan 0.000 0.233 141 P C 0.579 177.820 177.300 -0.098 0.000 1.157 141 P CA 0.076 63.154 63.100 -0.038 0.000 0.876 141 P CB 1.090 32.779 31.700 -0.018 0.000 0.947 142 D N 1.474 121.811 120.400 -0.106 0.000 2.205 142 D HA -0.193 4.444 4.640 -0.005 0.000 0.190 142 D C 2.217 178.323 176.300 -0.323 0.000 1.002 142 D CA 1.260 55.113 54.000 -0.244 0.000 0.848 142 D CB -0.861 39.800 40.800 -0.231 0.000 0.975 142 D HN 0.145 nan 8.370 nan 0.000 0.449 143 L N 0.593 121.666 121.223 -0.250 0.000 2.013 143 L HA -0.213 4.123 4.340 -0.005 0.000 0.212 143 L C 2.822 179.537 176.870 -0.259 0.000 1.073 143 L CA 1.546 56.233 54.840 -0.255 0.000 0.753 143 L CB -0.922 40.993 42.059 -0.239 0.000 0.890 143 L HN 0.107 nan 8.230 nan 0.000 0.432 144 T N -0.122 114.290 114.554 -0.236 0.000 2.607 144 T HA -0.191 4.156 4.350 -0.005 0.000 0.267 144 T C 1.692 176.305 174.700 -0.145 0.000 1.049 144 T CA 1.858 63.847 62.100 -0.184 0.000 1.162 144 T CB -0.287 68.513 68.868 -0.114 0.000 0.863 144 T HN 0.342 nan 8.240 nan 0.000 0.424 145 N N 1.214 119.830 118.700 -0.139 0.000 2.104 145 N HA -0.041 4.696 4.740 -0.005 0.000 0.190 145 N C 1.892 177.320 175.510 -0.136 0.000 1.024 145 N CA 1.030 54.009 53.050 -0.118 0.000 0.853 145 N CB -0.563 37.854 38.487 -0.116 0.000 1.008 145 N HN 0.446 nan 8.380 nan 0.000 0.424 146 I N 0.153 120.599 120.570 -0.207 0.000 2.335 146 I HA -0.231 3.936 4.170 -0.005 0.000 0.251 146 I C 1.874 177.923 176.117 -0.112 0.000 1.129 146 I CA 0.761 61.942 61.300 -0.199 0.000 1.402 146 I CB -0.132 37.678 38.000 -0.317 0.000 1.069 146 I HN 0.040 nan 8.210 nan 0.000 0.424 147 L N 0.683 121.839 121.223 -0.112 0.000 2.068 147 L HA 0.014 4.351 4.340 -0.005 0.000 0.204 147 L C 2.670 179.510 176.870 -0.050 0.000 1.076 147 L CA 1.792 56.587 54.840 -0.075 0.000 0.753 147 L CB -0.797 41.200 42.059 -0.103 0.000 0.910 147 L HN 0.142 nan 8.230 nan 0.000 0.439 148 A N -1.258 121.531 122.820 -0.051 0.000 1.978 148 A HA -0.168 4.149 4.320 -0.005 0.000 0.220 148 A C 2.009 179.590 177.584 -0.005 0.000 1.170 148 A CA 2.116 54.143 52.037 -0.017 0.000 0.636 148 A CB -0.489 18.502 19.000 -0.016 0.000 0.810 148 A HN 0.532 nan 8.150 nan 0.000 0.448 149 S N -2.479 113.209 115.700 -0.019 0.000 2.911 149 S HA 0.300 4.767 4.470 -0.005 0.000 0.261 149 S C 0.280 174.879 174.600 -0.003 0.000 1.021 149 S CA 0.392 58.589 58.200 -0.005 0.000 1.222 149 S CB -0.485 62.711 63.200 -0.007 0.000 1.171 149 S HN 0.483 nan 8.310 nan 0.000 0.669 150 S N 1.247 116.943 115.700 -0.008 0.000 2.499 150 S HA 0.585 5.052 4.470 -0.005 0.000 0.279 150 S C 0.132 174.765 174.600 0.055 0.000 1.219 150 S CA -0.506 57.701 58.200 0.012 0.000 1.062 150 S CB 0.802 63.999 63.200 -0.006 0.000 0.978 150 S HN 0.332 nan 8.310 nan 0.000 0.489 151 R N 2.342 122.892 120.500 0.084 0.000 2.696 151 R HA 0.269 4.606 4.340 -0.005 0.000 0.355 151 R C -0.138 176.310 176.300 0.248 0.000 1.138 151 R CA -0.057 56.144 56.100 0.169 0.000 1.059 151 R CB 0.683 31.032 30.300 0.081 0.000 1.380 151 R HN 0.493 nan 8.270 nan 0.000 0.578 152 S N -0.377 115.428 115.700 0.175 0.000 2.420 152 S HA 0.078 4.545 4.470 -0.005 0.000 0.313 152 S C 0.855 175.547 174.600 0.152 0.000 1.079 152 S CA -0.716 57.594 58.200 0.183 0.000 1.104 152 S CB 0.372 63.653 63.200 0.134 0.000 0.969 152 S HN 0.432 nan 8.310 nan 0.000 0.471 153 Y N 5.535 125.840 120.300 0.009 0.000 2.053 153 Y HA -0.211 4.336 4.550 -0.005 0.000 0.277 153 Y C 2.338 178.169 175.900 -0.115 0.000 1.159 153 Y CA 2.656 60.625 58.100 -0.219 0.000 1.125 153 Y CB -0.805 37.372 38.460 -0.471 0.000 0.969 153 Y HN 0.852 nan 8.280 nan 0.000 0.492 154 A N 0.277 123.164 122.820 0.111 0.000 1.892 154 A HA -0.321 3.996 4.320 -0.005 0.000 0.218 154 A C 2.448 180.128 177.584 0.160 0.000 1.188 154 A CA 2.293 54.389 52.037 0.098 0.000 0.631 154 A CB -1.060 18.068 19.000 0.213 0.000 0.822 154 A HN 0.703 nan 8.150 nan 0.000 0.447 155 M N -0.583 119.114 119.600 0.162 0.000 2.080 155 M HA -0.134 4.343 4.480 -0.005 0.000 0.260 155 M C 1.970 178.393 176.300 0.204 0.000 1.068 155 M CA 1.751 57.179 55.300 0.213 0.000 1.109 155 M CB -0.329 32.367 32.600 0.161 0.000 1.342 155 M HN 0.436 nan 8.290 nan 0.000 0.405 156 L N -0.280 120.996 121.223 0.088 0.000 2.042 156 L HA -0.229 4.108 4.340 -0.005 0.000 0.210 156 L C 2.429 179.345 176.870 0.076 0.000 1.076 156 L CA 0.730 55.621 54.840 0.085 0.000 0.749 156 L CB -0.967 41.118 42.059 0.044 0.000 0.893 156 L HN 0.387 nan 8.230 nan 0.000 0.432 157 L N -0.633 120.510 121.223 -0.133 0.000 2.046 157 L HA -0.237 4.100 4.340 -0.005 0.000 0.208 157 L C 2.332 179.290 176.870 0.146 0.000 1.077 157 L CA 1.707 56.341 54.840 -0.343 0.000 0.747 157 L CB -0.667 41.004 42.059 -0.648 0.000 0.896 157 L HN 0.099 nan 8.230 nan 0.000 0.432 158 F N 0.162 120.240 119.950 0.213 0.000 2.134 158 F HA -0.108 4.416 4.527 -0.005 0.000 0.299 158 F C 2.261 178.209 175.800 0.246 0.000 1.097 158 F CA 1.403 59.572 58.000 0.282 0.000 1.264 158 F CB -0.528 38.624 39.000 0.254 0.000 1.001 158 F HN 0.154 nan 8.300 nan 0.000 0.479 159 A N -1.232 121.762 122.820 0.290 0.000 1.970 159 A HA -0.164 4.153 4.320 -0.005 0.000 0.216 159 A C 2.054 179.723 177.584 0.142 0.000 1.170 159 A CA 1.046 53.201 52.037 0.195 0.000 0.645 159 A CB -1.624 17.483 19.000 0.179 0.000 0.816 159 A HN 0.677 nan 8.150 nan 0.000 0.447 160 W N 0.723 122.027 121.300 0.008 0.000 2.381 160 W HA -0.109 4.548 4.660 -0.005 0.000 0.301 160 W C 2.111 178.680 176.519 0.085 0.000 1.205 160 W CA 1.800 59.163 57.345 0.030 0.000 1.285 160 W CB 0.065 29.430 29.460 -0.159 0.000 1.133 160 W HN 0.472 nan 8.180 nan 0.000 0.521 161 E N -0.626 119.682 120.200 0.181 0.000 2.046 161 E HA -0.093 4.254 4.350 -0.005 0.000 0.190 161 E C 2.408 178.947 176.600 -0.102 0.000 0.982 161 E CA 1.417 57.849 56.400 0.053 0.000 0.800 161 E CB -0.761 29.007 29.700 0.114 0.000 0.756 161 E HN 0.279 nan 8.360 nan 0.000 0.449 162 G N 1.618 110.303 108.800 -0.191 0.000 2.514 162 G HA2 -0.320 3.637 3.960 -0.005 0.000 0.217 162 G HA3 -0.320 3.637 3.960 -0.005 0.000 0.217 162 G C 1.350 176.175 174.900 -0.125 0.000 1.198 162 G CA 0.860 45.805 45.100 -0.258 0.000 0.780 162 G HN 0.536 nan 8.290 nan 0.000 0.565 163 W N 0.867 122.034 121.300 -0.221 0.000 2.363 163 W HA -0.113 4.545 4.660 -0.003 0.000 0.296 163 W C 2.263 178.568 176.519 -0.357 0.000 1.212 163 W CA 1.511 58.693 57.345 -0.272 0.000 1.260 163 W CB -0.199 29.072 29.460 -0.316 0.000 1.131 163 W HN 0.425 nan 8.180 nan 0.000 0.530 164 H N 0.040 118.776 119.070 -0.558 0.000 2.462 164 H HA -0.084 4.469 4.556 -0.005 0.000 0.292 164 H C 2.006 177.085 175.328 -0.414 0.000 1.049 164 H CA 1.895 57.577 56.048 -0.609 0.000 1.334 164 H CB -0.279 29.042 29.762 -0.736 0.000 1.404 164 H HN 0.075 nan 8.280 nan 0.000 0.544 165 N N 0.085 118.660 118.700 -0.208 0.000 2.197 165 N HA -0.015 4.722 4.740 -0.005 0.000 0.184 165 N C 2.084 177.461 175.510 -0.222 0.000 1.030 165 N CA 1.079 54.064 53.050 -0.109 0.000 0.851 165 N CB -0.533 37.926 38.487 -0.047 0.000 1.003 165 N HN 0.328 nan 8.380 nan 0.000 0.430 166 A N 0.949 123.586 122.820 -0.305 0.000 1.917 166 A HA -0.077 4.240 4.320 -0.005 0.000 0.219 166 A C 2.233 179.528 177.584 -0.482 0.000 1.182 166 A CA 2.354 54.190 52.037 -0.335 0.000 0.633 166 A CB -0.674 18.151 19.000 -0.292 0.000 0.819 166 A HN 0.363 nan 8.150 nan 0.000 0.448 167 A N -1.407 120.921 122.820 -0.820 0.000 1.956 167 A HA 0.386 4.703 4.320 -0.005 0.000 0.212 167 A C 2.306 179.615 177.584 -0.458 0.000 1.188 167 A CA 1.369 52.888 52.037 -0.864 0.000 0.675 167 A CB -1.001 16.990 19.000 -1.681 0.000 0.845 167 A HN 0.627 nan 8.150 nan 0.000 0.455 168 G N 0.379 108.946 108.800 -0.388 0.000 2.424 168 G HA2 -0.098 3.859 3.960 -0.005 0.000 0.214 168 G HA3 -0.098 3.859 3.960 -0.005 0.000 0.214 168 G C 1.506 176.436 174.900 0.050 0.000 1.202 168 G CA 0.990 46.026 45.100 -0.108 0.000 0.793 168 G HN 0.371 nan 8.290 nan 0.000 0.534 169 I N 2.149 122.719 120.570 -0.001 0.000 2.113 169 I HA -0.205 3.962 4.170 -0.005 0.000 0.242 169 I C 0.345 176.443 176.117 -0.032 0.000 1.057 169 I CA 1.818 63.114 61.300 -0.007 0.000 1.314 169 I CB -0.933 37.041 38.000 -0.044 0.000 1.022 169 I HN 0.249 nan 8.210 nan 0.000 0.408 170 P HA -0.151 nan 4.420 nan 0.000 0.219 170 P C 1.842 179.129 177.300 -0.021 0.000 1.150 170 P CA 1.175 64.248 63.100 -0.045 0.000 0.814 170 P CB -0.008 31.657 31.700 -0.059 0.000 0.787 171 L N 0.475 121.703 121.223 0.007 0.000 2.201 171 L HA -0.024 4.313 4.340 -0.005 0.000 0.212 171 L C 2.602 179.486 176.870 0.022 0.000 1.105 171 L CA 1.583 56.463 54.840 0.066 0.000 0.775 171 L CB -1.522 40.623 42.059 0.144 0.000 0.913 171 L HN -0.100 nan 8.230 nan 0.000 0.440 172 K N 0.164 120.482 120.400 -0.137 0.000 1.987 172 K HA -0.176 4.141 4.320 -0.005 0.000 0.216 172 K C -0.489 175.995 176.600 -0.194 0.000 1.051 172 K CA 2.207 58.213 56.287 -0.468 0.000 0.942 172 K CB -1.047 31.191 32.500 -0.437 0.000 0.722 172 K HN 0.241 nan 8.250 nan 0.000 0.444 173 P HA -0.204 nan 4.420 nan 0.000 0.216 173 P C 1.496 178.803 177.300 0.012 0.000 1.153 173 P CA 1.546 64.616 63.100 -0.050 0.000 0.858 173 P CB -0.178 31.495 31.700 -0.045 0.000 0.789 174 L N -2.164 119.081 121.223 0.037 0.000 2.017 174 L HA -0.186 4.151 4.340 -0.005 0.000 0.208 174 L C 2.941 179.892 176.870 0.136 0.000 1.073 174 L CA 1.868 56.755 54.840 0.078 0.000 0.745 174 L CB -1.680 40.425 42.059 0.078 0.000 0.894 174 L HN -0.067 nan 8.230 nan 0.000 0.432 175 Y N 1.567 121.904 120.300 0.062 0.000 2.128 175 Y HA -0.281 4.265 4.550 -0.006 0.000 0.284 175 Y C 2.634 178.685 175.900 0.251 0.000 1.154 175 Y CA 1.887 60.078 58.100 0.151 0.000 1.149 175 Y CB -0.202 38.332 38.460 0.123 0.000 0.976 175 Y HN 0.248 nan 8.280 nan 0.000 0.505 176 E N -0.635 119.714 120.200 0.248 0.000 2.118 176 E HA -0.243 4.104 4.350 -0.005 0.000 0.195 176 E C 1.655 178.313 176.600 0.096 0.000 0.992 176 E CA 1.365 57.882 56.400 0.196 0.000 0.804 176 E CB -0.177 29.560 29.700 0.062 0.000 0.741 176 E HN 0.515 nan 8.360 nan 0.000 0.458 177 D N 0.064 120.511 120.400 0.079 0.000 2.162 177 D HA -0.091 4.546 4.640 -0.005 0.000 0.203 177 D C 1.602 177.939 176.300 0.061 0.000 0.967 177 D CA 0.481 54.516 54.000 0.058 0.000 0.840 177 D CB -0.192 40.640 40.800 0.054 0.000 0.972 177 D HN 0.151 nan 8.370 nan 0.000 0.482 178 F N 1.206 121.118 119.950 -0.064 0.000 2.234 178 F HA -0.150 4.374 4.527 -0.006 0.000 0.299 178 F C 2.046 177.845 175.800 -0.002 0.000 1.087 178 F CA 1.175 59.140 58.000 -0.058 0.000 1.340 178 F CB -0.195 38.695 39.000 -0.183 0.000 1.031 178 F HN -0.200 nan 8.300 nan 0.000 0.500 179 T N 0.713 115.232 114.554 -0.057 0.000 2.770 179 T HA -0.056 4.291 4.350 -0.005 0.000 0.263 179 T C 2.282 176.957 174.700 -0.042 0.000 1.039 179 T CA 1.270 63.361 62.100 -0.015 0.000 1.142 179 T CB -0.706 68.206 68.868 0.074 0.000 0.868 179 T HN 0.389 nan 8.240 nan 0.000 0.435 180 A N 1.314 124.121 122.820 -0.022 0.000 1.892 180 A HA -0.061 4.256 4.320 -0.005 0.000 0.218 180 A C 2.300 179.839 177.584 -0.075 0.000 1.188 180 A CA 1.387 53.410 52.037 -0.023 0.000 0.631 180 A CB -0.933 18.061 19.000 -0.008 0.000 0.822 180 A HN 0.460 nan 8.150 nan 0.000 0.447 181 L N -1.197 119.962 121.223 -0.105 0.000 1.988 181 L HA -0.160 4.177 4.340 -0.005 0.000 0.207 181 L C 2.920 179.652 176.870 -0.231 0.000 1.071 181 L CA 1.565 56.330 54.840 -0.124 0.000 0.744 181 L CB -0.654 41.404 42.059 -0.002 0.000 0.893 181 L HN 0.477 nan 8.230 nan 0.000 0.433 182 S N -0.029 115.486 115.700 -0.308 0.000 2.380 182 S HA -0.256 4.211 4.470 -0.005 0.000 0.229 182 S C 1.752 176.226 174.600 -0.210 0.000 1.043 182 S CA 2.073 60.088 58.200 -0.308 0.000 1.038 182 S CB -0.264 62.671 63.200 -0.443 0.000 0.872 182 S HN 0.389 nan 8.310 nan 0.000 0.456 183 N N 1.075 119.677 118.700 -0.162 0.000 2.028 183 N HA -0.106 4.631 4.740 -0.005 0.000 0.194 183 N C 1.746 177.195 175.510 -0.102 0.000 1.050 183 N CA 1.731 54.721 53.050 -0.100 0.000 0.848 183 N CB -0.591 37.872 38.487 -0.041 0.000 1.038 183 N HN 0.584 nan 8.380 nan 0.000 0.423 184 E N 0.059 120.187 120.200 -0.120 0.000 2.136 184 E HA -0.305 4.042 4.350 -0.005 0.000 0.202 184 E C 1.685 178.175 176.600 -0.183 0.000 1.019 184 E CA 1.467 57.791 56.400 -0.127 0.000 0.819 184 E CB -0.177 29.449 29.700 -0.124 0.000 0.739 184 E HN 0.407 nan 8.360 nan 0.000 0.458 185 A N 0.222 122.867 122.820 -0.290 0.000 1.851 185 A HA -0.187 4.130 4.320 -0.005 0.000 0.216 185 A C 1.791 179.120 177.584 -0.425 0.000 1.195 185 A CA 1.686 53.459 52.037 -0.439 0.000 0.622 185 A CB -1.040 17.541 19.000 -0.698 0.000 0.831 185 A HN 0.502 nan 8.150 nan 0.000 0.444 186 Y N -0.734 119.451 120.300 -0.192 0.000 2.529 186 Y HA 0.088 4.635 4.550 -0.005 0.000 0.290 186 Y C 1.973 177.798 175.900 -0.125 0.000 1.177 186 Y CA 0.564 58.577 58.100 -0.146 0.000 1.305 186 Y CB 0.227 38.663 38.460 -0.040 0.000 1.047 186 Y HN 0.157 nan 8.280 nan 0.000 0.522 187 K N 0.564 120.953 120.400 -0.018 0.000 2.487 187 K HA -0.060 4.257 4.320 -0.005 0.000 0.192 187 K C 1.915 178.462 176.600 -0.087 0.000 1.027 187 K CA 0.812 57.076 56.287 -0.038 0.000 1.054 187 K CB 0.294 32.767 32.500 -0.046 0.000 0.824 187 K HN 0.536 nan 8.250 nan 0.000 0.510 188 Q N 0.343 120.071 119.800 -0.119 0.000 2.304 188 Q HA -0.016 4.321 4.340 -0.005 0.000 0.204 188 Q C 1.136 177.035 176.000 -0.167 0.000 0.936 188 Q CA 0.910 56.632 55.803 -0.135 0.000 0.878 188 Q CB -0.145 28.504 28.738 -0.149 0.000 0.983 188 Q HN 0.200 nan 8.270 nan 0.000 0.516 189 D N -0.422 119.848 120.400 -0.216 0.000 2.346 189 D HA 0.287 4.924 4.640 -0.005 0.000 0.248 189 D C 1.227 177.148 176.300 -0.631 0.000 1.173 189 D CA 0.984 54.787 54.000 -0.329 0.000 0.878 189 D CB 0.219 40.879 40.800 -0.232 0.000 0.919 189 D HN 0.676 nan 8.370 nan 0.000 0.513 190 G N 0.371 108.916 108.800 -0.425 0.000 2.498 190 G HA2 -0.318 3.639 3.960 -0.005 0.000 0.229 190 G HA3 -0.318 3.639 3.960 -0.005 0.000 0.229 190 G C 0.541 175.253 174.900 -0.314 0.000 1.156 190 G CA -0.024 44.836 45.100 -0.401 0.000 0.680 190 G HN 0.385 nan 8.290 nan 0.000 0.512 191 F N 0.952 120.913 119.950 0.019 0.000 2.579 191 F HA 0.389 4.913 4.527 -0.005 0.000 0.311 191 F C 2.162 177.945 175.800 -0.029 0.000 1.272 191 F CA 0.676 58.671 58.000 -0.009 0.000 1.335 191 F CB 0.136 39.127 39.000 -0.016 0.000 1.191 191 F HN 0.005 nan 8.300 nan 0.000 0.575 192 T N -1.067 113.580 114.554 0.156 0.000 2.983 192 T HA 0.061 4.408 4.350 -0.005 0.000 0.250 192 T C -0.547 174.169 174.700 0.027 0.000 1.037 192 T CA 0.977 63.110 62.100 0.055 0.000 1.142 192 T CB -0.263 68.620 68.868 0.026 0.000 0.876 192 T HN 0.715 nan 8.240 nan 0.000 0.455 193 D N -1.393 119.005 120.400 -0.004 0.000 2.643 193 D HA 0.295 4.932 4.640 -0.005 0.000 0.283 193 D C 0.369 176.499 176.300 -0.283 0.000 1.242 193 D CA -0.627 53.314 54.000 -0.099 0.000 0.863 193 D CB 0.350 41.111 40.800 -0.064 0.000 1.382 193 D HN -0.245 nan 8.370 nan 0.000 0.444 194 T N -0.744 113.433 114.554 -0.630 0.000 2.929 194 T HA 0.006 4.353 4.350 -0.005 0.000 0.271 194 T C 1.829 175.788 174.700 -1.235 0.000 1.085 194 T CA 1.299 62.754 62.100 -1.076 0.000 1.125 194 T CB -0.622 67.200 68.868 -1.743 0.000 0.874 194 T HN 0.610 nan 8.240 nan 0.000 0.494 195 G N 1.617 109.916 108.800 -0.834 0.000 2.480 195 G HA2 -0.097 3.860 3.960 -0.005 0.000 0.216 195 G HA3 -0.097 3.860 3.960 -0.005 0.000 0.216 195 G C 1.876 176.489 174.900 -0.479 0.000 1.200 195 G CA 0.863 45.727 45.100 -0.393 0.000 0.782 195 G HN 0.577 nan 8.290 nan 0.000 0.554 196 A N -0.095 122.483 122.820 -0.404 0.000 1.917 196 A HA -0.126 4.191 4.320 -0.005 0.000 0.219 196 A C 2.263 179.463 177.584 -0.639 0.000 1.182 196 A CA 1.995 53.794 52.037 -0.397 0.000 0.633 196 A CB -0.781 18.112 19.000 -0.178 0.000 0.819 196 A HN 0.558 nan 8.150 nan 0.000 0.448 197 Y N -0.937 118.785 120.300 -0.964 0.000 2.181 197 Y HA -0.233 4.314 4.550 -0.005 0.000 0.288 197 Y C 2.017 177.245 175.900 -1.119 0.000 1.146 197 Y CA 1.594 58.786 58.100 -1.513 0.000 1.164 197 Y CB -0.491 37.148 38.460 -1.368 0.000 0.982 197 Y HN 0.441 nan 8.280 nan 0.000 0.515 198 W N 1.688 122.205 121.300 -1.306 0.000 2.363 198 W HA -0.085 4.572 4.660 -0.005 0.000 0.296 198 W C 2.221 178.108 176.519 -1.053 0.000 1.212 198 W CA 1.854 58.329 57.345 -1.449 0.000 1.260 198 W CB -0.681 28.419 29.460 -0.599 0.000 1.131 198 W HN 0.187 nan 8.180 nan 0.000 0.530 199 R N 0.786 121.015 120.500 -0.453 0.000 2.480 199 R HA 0.149 4.486 4.340 -0.005 0.000 0.277 199 R C 0.984 177.105 176.300 -0.299 0.000 1.008 199 R CA 0.911 56.849 56.100 -0.269 0.000 1.090 199 R CB -0.716 29.443 30.300 -0.235 0.000 1.234 199 R HN 0.105 nan 8.270 nan 0.000 0.549 200 S N -1.145 114.288 115.700 -0.446 0.000 2.548 200 S HA 0.040 4.507 4.470 -0.005 0.000 0.215 200 S C 0.647 175.217 174.600 -0.050 0.000 0.976 200 S CA -0.692 57.358 58.200 -0.249 0.000 0.908 200 S CB -0.204 62.786 63.200 -0.350 0.000 0.781 200 S HN 0.436 nan 8.310 nan 0.000 0.519 201 W N 1.277 122.364 121.300 -0.355 0.000 3.077 201 W HA 0.370 5.027 4.660 -0.005 0.000 0.245 201 W C 0.281 176.433 176.519 -0.612 0.000 1.316 201 W CA -0.758 56.306 57.345 -0.468 0.000 1.537 201 W CB -1.151 27.938 29.460 -0.619 0.000 1.131 201 W HN 0.461 nan 8.180 nan 0.000 0.695 202 Y N -0.323 119.908 120.300 -0.116 0.000 2.500 202 Y HA 0.153 4.700 4.550 -0.005 0.000 0.246 202 Y C 1.671 177.732 175.900 0.270 0.000 1.146 202 Y CA 0.295 58.337 58.100 -0.096 0.000 1.230 202 Y CB -0.842 37.187 38.460 -0.718 0.000 1.214 202 Y HN -0.004 nan 8.280 nan 0.000 0.526 203 N N 1.198 120.024 118.700 0.211 0.000 2.650 203 N HA -0.153 4.584 4.740 -0.005 0.000 0.272 203 N C -0.044 175.593 175.510 0.213 0.000 1.058 203 N CA 0.995 54.148 53.050 0.172 0.000 0.765 203 N CB -1.609 36.952 38.487 0.124 0.000 0.902 203 N HN 0.216 nan 8.380 nan 0.000 0.551 204 S N 0.567 116.388 115.700 0.201 0.000 2.680 204 S HA 0.654 5.121 4.470 -0.005 0.000 0.262 204 S C -1.873 172.836 174.600 0.181 0.000 1.138 204 S CA -0.130 58.209 58.200 0.231 0.000 1.072 204 S CB 1.778 65.217 63.200 0.398 0.000 1.097 204 S HN 0.407 nan 8.310 nan 0.000 0.468 205 P HA 0.025 nan 4.420 nan 0.000 0.231 205 P C 0.782 178.144 177.300 0.103 0.000 1.158 205 P CA 0.799 63.956 63.100 0.095 0.000 0.763 205 P CB 0.158 31.900 31.700 0.070 0.000 0.805 206 T N -1.911 112.728 114.554 0.142 0.000 3.040 206 T HA 0.125 4.472 4.350 -0.005 0.000 0.266 206 T C 0.883 175.678 174.700 0.158 0.000 1.005 206 T CA -0.559 61.613 62.100 0.120 0.000 0.906 206 T CB -0.515 68.415 68.868 0.104 0.000 1.082 206 T HN -0.206 nan 8.240 nan 0.000 0.531 207 F N 3.119 123.098 119.950 0.048 0.000 2.050 207 F HA -0.277 4.247 4.527 -0.005 0.000 0.294 207 F C 1.953 177.754 175.800 0.000 0.000 1.113 207 F CA 2.176 60.196 58.000 0.034 0.000 1.225 207 F CB -0.446 38.551 39.000 -0.004 0.000 0.953 207 F HN 0.258 nan 8.300 nan 0.000 0.501 208 E N -0.441 119.654 120.200 -0.176 0.000 2.058 208 E HA -0.248 4.099 4.350 -0.005 0.000 0.194 208 E C 1.998 178.514 176.600 -0.140 0.000 0.997 208 E CA 1.492 57.741 56.400 -0.252 0.000 0.801 208 E CB -0.333 29.285 29.700 -0.136 0.000 0.746 208 E HN 0.526 nan 8.360 nan 0.000 0.450 209 D N 0.899 121.229 120.400 -0.118 0.000 2.084 209 D HA -0.147 4.490 4.640 -0.005 0.000 0.194 209 D C 1.572 177.640 176.300 -0.387 0.000 0.990 209 D CA 0.977 54.838 54.000 -0.232 0.000 0.826 209 D CB -0.414 40.245 40.800 -0.236 0.000 0.971 209 D HN 0.113 nan 8.370 nan 0.000 0.453 210 D N 0.545 120.812 120.400 -0.221 0.000 2.203 210 D HA -0.140 4.497 4.640 -0.005 0.000 0.199 210 D C 2.298 178.604 176.300 0.009 0.000 0.997 210 D CA 0.490 54.438 54.000 -0.086 0.000 0.863 210 D CB -0.229 40.629 40.800 0.095 0.000 0.928 210 D HN 0.289 nan 8.370 nan 0.000 0.458 211 L N 0.268 121.470 121.223 -0.036 0.000 2.095 211 L HA -0.053 4.284 4.340 -0.005 0.000 0.204 211 L C 2.515 179.474 176.870 0.147 0.000 1.080 211 L CA 0.720 55.612 54.840 0.086 0.000 0.759 211 L CB -0.321 41.694 42.059 -0.073 0.000 0.914 211 L HN -0.035 nan 8.230 nan 0.000 0.439 212 E N -0.405 119.874 120.200 0.133 0.000 2.085 212 E HA -0.255 4.092 4.350 -0.005 0.000 0.194 212 E C 2.170 178.932 176.600 0.270 0.000 0.994 212 E CA 1.380 57.897 56.400 0.195 0.000 0.801 212 E CB 0.120 29.964 29.700 0.240 0.000 0.743 212 E HN 0.463 nan 8.360 nan 0.000 0.453 213 H N 0.308 119.442 119.070 0.107 0.000 2.270 213 H HA -0.132 4.421 4.556 -0.005 0.000 0.299 213 H C 2.116 177.505 175.328 0.102 0.000 1.077 213 H CA 1.261 57.366 56.048 0.095 0.000 1.294 213 H CB -0.769 29.048 29.762 0.092 0.000 1.371 213 H HN 0.141 nan 8.280 nan 0.000 0.491 214 L N -0.089 121.304 121.223 0.283 0.000 2.197 214 L HA -0.256 4.081 4.340 -0.005 0.000 0.215 214 L C 2.215 179.222 176.870 0.227 0.000 1.095 214 L CA 1.296 56.275 54.840 0.232 0.000 0.764 214 L CB -0.415 41.805 42.059 0.269 0.000 0.897 214 L HN 0.244 nan 8.230 nan 0.000 0.436 215 Y N -0.354 119.997 120.300 0.085 0.000 2.206 215 Y HA -0.210 4.337 4.550 -0.005 0.000 0.292 215 Y C 2.521 178.423 175.900 0.003 0.000 1.123 215 Y CA 1.488 59.588 58.100 0.000 0.000 1.142 215 Y CB -0.223 37.986 38.460 -0.418 0.000 1.006 215 Y HN 0.222 nan 8.280 nan 0.000 0.518 216 Q N -0.003 119.797 119.800 0.000 0.000 2.096 216 Q HA -0.345 3.992 4.340 -0.005 0.000 0.208 216 Q C 2.192 178.122 176.000 -0.116 0.000 0.993 216 Q CA 2.326 58.090 55.803 -0.066 0.000 0.862 216 Q CB -0.385 28.354 28.738 0.001 0.000 0.915 216 Q HN 0.629 nan 8.270 nan 0.000 0.416 217 Q N -0.021 119.745 119.800 -0.058 0.000 2.197 217 Q HA -0.159 4.178 4.340 -0.005 0.000 0.207 217 Q C 1.916 177.855 176.000 -0.102 0.000 0.984 217 Q CA 1.110 56.881 55.803 -0.054 0.000 0.869 217 Q CB 0.001 28.737 28.738 -0.003 0.000 0.906 217 Q HN 0.414 nan 8.270 nan 0.000 0.426 218 L N -0.839 120.281 121.223 -0.172 0.000 2.463 218 L HA 0.030 4.367 4.340 -0.005 0.000 0.219 218 L C 2.140 178.839 176.870 -0.284 0.000 1.088 218 L CA 0.105 54.824 54.840 -0.202 0.000 0.849 218 L CB -0.136 41.821 42.059 -0.170 0.000 1.012 218 L HN 0.163 nan 8.230 nan 0.000 0.468 219 E N 1.417 121.328 120.200 -0.480 0.000 2.108 219 E HA -0.261 4.086 4.350 -0.005 0.000 0.203 219 E C -0.641 175.887 176.600 -0.119 0.000 1.022 219 E CA 1.981 58.145 56.400 -0.393 0.000 0.823 219 E CB -0.599 28.892 29.700 -0.348 0.000 0.744 219 E HN 0.276 nan 8.360 nan 0.000 0.456 220 P HA -0.172 nan 4.420 nan 0.000 0.216 220 P C 1.266 178.531 177.300 -0.059 0.000 1.150 220 P CA 0.992 64.045 63.100 -0.079 0.000 0.843 220 P CB 0.007 31.658 31.700 -0.081 0.000 0.787 221 L N -2.274 118.907 121.223 -0.070 0.000 1.989 221 L HA -0.205 4.132 4.340 -0.005 0.000 0.211 221 L C 2.454 179.308 176.870 -0.027 0.000 1.071 221 L CA 1.882 56.675 54.840 -0.077 0.000 0.749 221 L CB -1.452 40.530 42.059 -0.129 0.000 0.890 221 L HN -0.037 nan 8.230 nan 0.000 0.431 222 Y N -0.275 119.972 120.300 -0.089 0.000 2.089 222 Y HA -0.247 4.300 4.550 -0.005 0.000 0.282 222 Y C 2.348 178.319 175.900 0.117 0.000 1.139 222 Y CA 1.598 59.696 58.100 -0.003 0.000 1.123 222 Y CB -0.573 37.923 38.460 0.060 0.000 0.980 222 Y HN 0.048 nan 8.280 nan 0.000 0.493 223 L N 0.440 121.652 121.223 -0.019 0.000 2.103 223 L HA -0.366 3.970 4.340 -0.005 0.000 0.215 223 L C 2.269 179.111 176.870 -0.047 0.000 1.080 223 L CA 1.765 56.559 54.840 -0.076 0.000 0.764 223 L CB -0.710 41.307 42.059 -0.070 0.000 0.890 223 L HN 0.400 nan 8.230 nan 0.000 0.435 224 N N -0.226 118.453 118.700 -0.035 0.000 2.207 224 N HA -0.113 4.624 4.740 -0.005 0.000 0.182 224 N C 1.829 177.381 175.510 0.070 0.000 1.020 224 N CA 0.871 53.925 53.050 0.006 0.000 0.858 224 N CB -0.067 38.403 38.487 -0.028 0.000 0.991 224 N HN 0.171 nan 8.380 nan 0.000 0.427 225 L N 1.643 122.876 121.223 0.017 0.000 2.083 225 L HA -0.155 4.182 4.340 -0.005 0.000 0.209 225 L C 2.331 179.355 176.870 0.257 0.000 1.083 225 L CA 1.715 56.610 54.840 0.092 0.000 0.752 225 L CB -0.913 41.117 42.059 -0.050 0.000 0.899 225 L HN 0.279 nan 8.230 nan 0.000 0.433 226 H N 0.099 119.158 119.070 -0.018 0.000 2.253 226 H HA -0.145 4.408 4.556 -0.005 0.000 0.296 226 H C 2.005 177.425 175.328 0.154 0.000 1.067 226 H CA 1.967 58.078 56.048 0.106 0.000 1.245 226 H CB -0.288 29.369 29.762 -0.175 0.000 1.364 226 H HN 0.402 nan 8.280 nan 0.000 0.494 227 A N 0.533 123.610 122.820 0.429 0.000 1.948 227 A HA -0.218 4.099 4.320 -0.005 0.000 0.220 227 A C 2.512 180.211 177.584 0.193 0.000 1.177 227 A CA 1.676 53.884 52.037 0.285 0.000 0.636 227 A CB -1.326 17.766 19.000 0.154 0.000 0.815 227 A HN 0.529 nan 8.150 nan 0.000 0.449 228 F N 0.412 120.413 119.950 0.084 0.000 2.113 228 F HA -0.127 4.397 4.527 -0.005 0.000 0.297 228 F C 2.248 178.090 175.800 0.070 0.000 1.103 228 F CA 1.987 60.023 58.000 0.060 0.000 1.248 228 F CB -0.237 38.817 39.000 0.091 0.000 0.999 228 F HN 0.030 nan 8.300 nan 0.000 0.475 229 V N 0.723 120.728 119.914 0.151 0.000 2.379 229 V HA -0.215 3.902 4.120 -0.005 0.000 0.245 229 V C 2.512 178.538 176.094 -0.115 0.000 1.044 229 V CA 1.945 64.256 62.300 0.019 0.000 1.036 229 V CB -0.763 31.179 31.823 0.197 0.000 0.664 229 V HN 0.287 nan 8.190 nan 0.000 0.453 230 R N 0.367 120.807 120.500 -0.100 0.000 2.139 230 R HA -0.248 4.089 4.340 -0.005 0.000 0.243 230 R C 2.378 178.636 176.300 -0.070 0.000 1.145 230 R CA 2.072 58.104 56.100 -0.113 0.000 0.976 230 R CB -0.140 30.143 30.300 -0.028 0.000 0.866 230 R HN 0.446 nan 8.270 nan 0.000 0.449 231 R N -0.127 120.311 120.500 -0.103 0.000 2.100 231 R HA 0.104 4.441 4.340 -0.005 0.000 0.220 231 R C 1.961 178.178 176.300 -0.138 0.000 1.091 231 R CA 1.378 57.404 56.100 -0.123 0.000 0.986 231 R CB -0.356 29.844 30.300 -0.166 0.000 0.888 231 R HN 0.229 nan 8.270 nan 0.000 0.444 232 A N 0.972 123.646 122.820 -0.243 0.000 1.933 232 A HA -0.086 4.231 4.320 -0.005 0.000 0.218 232 A C 2.164 179.663 177.584 -0.143 0.000 1.175 232 A CA 1.377 53.273 52.037 -0.236 0.000 0.628 232 A CB -0.631 18.190 19.000 -0.297 0.000 0.814 232 A HN 0.366 nan 8.150 nan 0.000 0.444 233 L N -1.446 119.717 121.223 -0.100 0.000 2.056 233 L HA -0.201 4.136 4.340 -0.005 0.000 0.207 233 L C 2.733 179.615 176.870 0.019 0.000 1.078 233 L CA 1.613 56.433 54.840 -0.034 0.000 0.749 233 L CB -0.735 41.331 42.059 0.012 0.000 0.901 233 L HN 0.632 nan 8.230 nan 0.000 0.433 234 H N 0.860 119.894 119.070 -0.060 0.000 2.353 234 H HA -0.253 4.300 4.556 -0.005 0.000 0.298 234 H C 2.373 177.654 175.328 -0.078 0.000 1.103 234 H CA 2.078 58.096 56.048 -0.050 0.000 1.293 234 H CB 0.121 29.831 29.762 -0.087 0.000 1.372 234 H HN 0.150 nan 8.280 nan 0.000 0.501 235 R N -0.007 120.494 120.500 0.002 0.000 2.117 235 R HA -0.177 4.160 4.340 -0.005 0.000 0.243 235 R C 2.647 178.843 176.300 -0.172 0.000 1.143 235 R CA 2.189 58.247 56.100 -0.070 0.000 0.968 235 R CB -0.061 30.189 30.300 -0.082 0.000 0.863 235 R HN 0.292 nan 8.270 nan 0.000 0.444 236 R N -1.536 118.811 120.500 -0.255 0.000 2.105 236 R HA 0.004 4.341 4.340 -0.005 0.000 0.214 236 R C 1.179 177.220 176.300 -0.431 0.000 1.091 236 R CA 1.337 57.197 56.100 -0.400 0.000 1.007 236 R CB -0.188 29.758 30.300 -0.590 0.000 0.912 236 R HN 0.272 nan 8.270 nan 0.000 0.450 237 Y N -0.125 120.121 120.300 -0.089 0.000 2.478 237 Y HA 0.427 4.974 4.550 -0.005 0.000 0.261 237 Y C 1.083 176.889 175.900 -0.157 0.000 1.127 237 Y CA 0.235 58.309 58.100 -0.043 0.000 1.288 237 Y CB 0.939 39.431 38.460 0.054 0.000 1.084 237 Y HN 0.403 nan 8.280 nan 0.000 0.530 238 G N 0.637 109.316 108.800 -0.201 0.000 2.526 238 G HA2 -0.293 3.664 3.960 -0.005 0.000 0.250 238 G HA3 -0.293 3.664 3.960 -0.005 0.000 0.250 238 G C -0.356 174.204 174.900 -0.568 0.000 1.289 238 G CA -0.028 44.837 45.100 -0.391 0.000 0.947 238 G HN 0.202 nan 8.290 nan 0.000 0.517 239 D N -0.570 119.583 120.400 -0.411 0.000 2.346 239 D HA 0.298 4.934 4.640 -0.005 0.000 0.206 239 D C 2.806 179.033 176.300 -0.122 0.000 1.001 239 D CA 2.096 55.977 54.000 -0.198 0.000 0.871 239 D CB 0.017 40.788 40.800 -0.049 0.000 0.943 239 D HN 0.781 nan 8.370 nan 0.000 0.518 240 R N -0.306 120.056 120.500 -0.231 0.000 2.075 240 R HA -0.002 4.335 4.340 -0.005 0.000 0.226 240 R C 1.986 178.241 176.300 -0.075 0.000 1.114 240 R CA 1.410 57.370 56.100 -0.234 0.000 0.972 240 R CB -1.646 28.346 30.300 -0.513 0.000 0.869 240 R HN 0.422 nan 8.270 nan 0.000 0.437 241 Y N -0.217 120.029 120.300 -0.090 0.000 2.448 241 Y HA 0.345 4.892 4.550 -0.005 0.000 0.289 241 Y C 0.862 176.856 175.900 0.157 0.000 1.114 241 Y CA -0.320 57.709 58.100 -0.118 0.000 1.235 241 Y CB 0.626 38.768 38.460 -0.531 0.000 1.045 241 Y HN 0.057 nan 8.280 nan 0.000 0.554 242 I N 1.017 121.712 120.570 0.208 0.000 2.474 242 I HA 0.165 4.332 4.170 -0.005 0.000 0.294 242 I C -0.742 175.296 176.117 -0.133 0.000 1.005 242 I CA -0.817 60.553 61.300 0.116 0.000 1.113 242 I CB 1.657 39.729 38.000 0.120 0.000 1.289 242 I HN 0.064 nan 8.210 nan 0.000 0.436 243 N N 6.284 124.659 118.700 -0.541 0.000 2.476 243 N HA 0.306 5.043 4.740 -0.005 0.000 0.257 243 N C 0.410 175.692 175.510 -0.381 0.000 0.970 243 N CA -0.407 52.188 53.050 -0.757 0.000 0.938 243 N CB 1.645 39.107 38.487 -1.708 0.000 1.144 243 N HN 0.603 nan 8.380 nan 0.000 0.500 244 L N 2.483 123.544 121.223 -0.270 0.000 2.549 244 L HA -0.008 4.329 4.340 -0.005 0.000 0.230 244 L C 1.308 178.089 176.870 -0.149 0.000 1.162 244 L CA 0.879 55.592 54.840 -0.213 0.000 0.834 244 L CB 0.020 41.897 42.059 -0.304 0.000 0.947 244 L HN 0.390 nan 8.230 nan 0.000 0.452 245 R N -0.986 119.403 120.500 -0.185 0.000 2.565 245 R HA 0.262 4.599 4.340 -0.005 0.000 0.347 245 R C 0.321 176.585 176.300 -0.060 0.000 1.010 245 R CA -0.076 55.958 56.100 -0.110 0.000 1.126 245 R CB 1.190 31.411 30.300 -0.133 0.000 1.331 245 R HN 0.197 nan 8.270 nan 0.000 0.552 246 G N 0.242 108.986 108.800 -0.093 0.000 3.015 246 G HA2 0.473 4.430 3.960 -0.005 0.000 0.281 246 G HA3 0.473 4.430 3.960 -0.005 0.000 0.281 246 G C -2.876 172.115 174.900 0.153 0.000 1.386 246 G CA -1.544 43.578 45.100 0.036 0.000 0.959 246 G HN -0.200 nan 8.290 nan 0.000 0.522 247 P HA 0.301 nan 4.420 nan 0.000 0.274 247 P C -0.196 177.134 177.300 0.049 0.000 1.231 247 P CA -0.153 62.919 63.100 -0.047 0.000 0.790 247 P CB 1.411 32.966 31.700 -0.242 0.000 0.951 248 I N 3.073 123.608 120.570 -0.059 0.000 2.575 248 I HA 0.145 4.312 4.170 -0.005 0.000 0.285 248 I C -1.994 174.053 176.117 -0.117 0.000 1.085 248 I CA -2.382 58.851 61.300 -0.110 0.000 1.403 248 I CB 0.252 38.053 38.000 -0.332 0.000 1.409 248 I HN 0.128 nan 8.210 nan 0.000 0.557 249 P HA 0.045 nan 4.420 nan 0.000 0.271 249 P C 0.252 177.369 177.300 -0.306 0.000 1.233 249 P CA -0.052 62.940 63.100 -0.181 0.000 0.764 249 P CB 1.077 32.722 31.700 -0.092 0.000 0.825 250 A N 3.953 126.585 122.820 -0.312 0.000 2.204 250 A HA -0.217 4.100 4.320 -0.005 0.000 0.220 250 A C 1.415 178.788 177.584 -0.351 0.000 1.165 250 A CA 1.569 53.430 52.037 -0.293 0.000 0.671 250 A CB -1.190 17.737 19.000 -0.121 0.000 0.792 250 A HN 0.713 nan 8.150 nan 0.000 0.473 251 H N -1.982 116.677 119.070 -0.685 0.000 2.549 251 H HA 0.352 4.905 4.556 -0.005 0.000 0.279 251 H C 1.040 176.165 175.328 -0.338 0.000 1.018 251 H CA 0.206 55.974 56.048 -0.466 0.000 1.175 251 H CB -0.544 28.884 29.762 -0.556 0.000 1.485 251 H HN 0.461 nan 8.280 nan 0.000 0.543 252 L N 0.576 121.401 121.223 -0.664 0.000 2.616 252 L HA 0.113 4.450 4.340 -0.005 0.000 0.229 252 L C 1.266 177.938 176.870 -0.330 0.000 1.110 252 L CA -0.094 54.427 54.840 -0.531 0.000 0.884 252 L CB 0.256 41.963 42.059 -0.588 0.000 1.115 252 L HN 0.119 nan 8.230 nan 0.000 0.481 253 L N 0.770 121.763 121.223 -0.383 0.000 2.675 253 L HA 0.165 4.502 4.340 -0.005 0.000 0.239 253 L C 1.528 178.299 176.870 -0.166 0.000 1.151 253 L CA 1.031 55.598 54.840 -0.454 0.000 0.905 253 L CB -1.587 39.994 42.059 -0.796 0.000 1.057 253 L HN 0.506 nan 8.230 nan 0.000 0.435 254 G N 0.581 109.322 108.800 -0.098 0.000 2.155 254 G HA2 -0.273 3.684 3.960 -0.005 0.000 0.257 254 G HA3 -0.273 3.684 3.960 -0.005 0.000 0.257 254 G C 0.115 175.019 174.900 0.006 0.000 0.983 254 G CA 0.634 45.724 45.100 -0.017 0.000 0.676 254 G HN 0.500 nan 8.290 nan 0.000 0.528 255 D N -1.172 119.224 120.400 -0.007 0.000 2.966 255 D HA 0.349 4.986 4.640 -0.005 0.000 0.222 255 D C 1.302 177.534 176.300 -0.114 0.000 1.292 255 D CA -0.395 53.595 54.000 -0.017 0.000 0.907 255 D CB 1.029 41.900 40.800 0.118 0.000 1.621 255 D HN -0.070 nan 8.370 nan 0.000 0.557 256 M N 3.223 122.585 119.600 -0.397 0.000 2.153 256 M HA -0.144 4.333 4.480 -0.005 0.000 0.253 256 M C 0.740 176.687 176.300 -0.587 0.000 1.081 256 M CA 1.907 56.786 55.300 -0.701 0.000 1.076 256 M CB -0.252 31.422 32.600 -1.543 0.000 1.350 256 M HN 0.579 nan 8.290 nan 0.000 0.401 257 W N -1.305 120.067 121.300 0.120 0.000 3.127 257 W HA 0.586 5.242 4.660 -0.006 0.000 0.344 257 W C 1.168 177.604 176.519 -0.138 0.000 1.151 257 W CA 0.381 57.732 57.345 0.010 0.000 1.765 257 W CB -0.962 28.358 29.460 -0.234 0.000 1.085 257 W HN 0.436 nan 8.180 nan 0.000 0.596 258 A N 1.748 124.622 122.820 0.090 0.000 2.872 258 A HA -0.340 3.977 4.320 -0.005 0.000 0.273 258 A C 1.573 179.284 177.584 0.212 0.000 1.442 258 A CA 1.902 54.012 52.037 0.121 0.000 0.801 258 A CB -2.126 16.906 19.000 0.053 0.000 1.031 258 A HN 0.579 nan 8.150 nan 0.000 0.582 259 Q N -0.485 119.353 119.800 0.062 0.000 2.331 259 Q HA 0.253 4.590 4.340 -0.005 0.000 0.203 259 Q C 0.602 176.777 176.000 0.292 0.000 0.944 259 Q CA 1.148 56.945 55.803 -0.010 0.000 0.892 259 Q CB 0.008 28.665 28.738 -0.134 0.000 0.983 259 Q HN 1.604 nan 8.270 nan 0.000 0.482 260 S N -1.086 114.835 115.700 0.367 0.000 2.566 260 S HA 0.321 4.788 4.470 -0.005 0.000 0.273 260 S C -0.985 173.919 174.600 0.506 0.000 1.157 260 S CA -0.993 57.388 58.200 0.302 0.000 0.938 260 S CB 0.366 63.706 63.200 0.233 0.000 1.087 260 S HN 0.342 nan 8.310 nan 0.000 0.474 261 W N 1.436 122.814 121.300 0.129 0.000 3.278 261 W HA 0.252 4.908 4.660 -0.005 0.000 0.308 261 W C 0.904 177.488 176.519 0.109 0.000 1.253 261 W CA -0.729 56.678 57.345 0.104 0.000 1.759 261 W CB -1.413 28.111 29.460 0.106 0.000 1.093 261 W HN 0.876 nan 8.180 nan 0.000 0.648 262 E N 0.268 120.636 120.200 0.280 0.000 2.501 262 E HA -0.189 4.158 4.350 -0.005 0.000 0.203 262 E C 1.226 177.933 176.600 0.178 0.000 1.072 262 E CA 0.848 57.362 56.400 0.190 0.000 0.885 262 E CB -0.456 29.298 29.700 0.090 0.000 0.813 262 E HN 0.089 nan 8.360 nan 0.000 0.556 263 N N 0.602 119.413 118.700 0.184 0.000 2.235 263 N HA 0.136 4.873 4.740 -0.005 0.000 0.209 263 N C 0.596 176.187 175.510 0.134 0.000 1.122 263 N CA 0.235 53.366 53.050 0.134 0.000 0.845 263 N CB 0.555 39.098 38.487 0.093 0.000 1.004 263 N HN 0.445 nan 8.380 nan 0.000 0.499 264 I N -3.603 117.074 120.570 0.178 0.000 4.102 264 I HA 0.178 4.345 4.170 -0.005 0.000 0.325 264 I C 1.512 177.725 176.117 0.160 0.000 1.471 264 I CA -0.516 60.861 61.300 0.128 0.000 1.133 264 I CB -0.324 37.725 38.000 0.082 0.000 1.184 264 I HN -0.222 nan 8.210 nan 0.000 0.451 265 Y N 4.118 124.472 120.300 0.090 0.000 2.181 265 Y HA -0.347 4.200 4.550 -0.005 0.000 0.284 265 Y C 2.194 178.130 175.900 0.060 0.000 1.179 265 Y CA 2.360 60.513 58.100 0.088 0.000 1.179 265 Y CB -0.273 38.235 38.460 0.079 0.000 0.973 265 Y HN 0.551 nan 8.280 nan 0.000 0.519 266 D N -0.898 119.489 120.400 -0.022 0.000 2.378 266 D HA -0.176 4.461 4.640 -0.005 0.000 0.222 266 D C 1.567 177.787 176.300 -0.135 0.000 0.980 266 D CA 1.118 55.039 54.000 -0.132 0.000 0.907 266 D CB -0.424 40.367 40.800 -0.016 0.000 0.899 266 D HN 0.503 nan 8.370 nan 0.000 0.527 267 M N 0.176 119.716 119.600 -0.099 0.000 2.367 267 M HA 0.038 4.515 4.480 -0.005 0.000 0.256 267 M C 1.638 177.869 176.300 -0.116 0.000 1.091 267 M CA 0.123 55.360 55.300 -0.106 0.000 1.049 267 M CB 1.417 33.963 32.600 -0.089 0.000 1.406 267 M HN 0.036 nan 8.290 nan 0.000 0.498 268 V N -4.640 115.217 119.914 -0.096 0.000 3.562 268 V HA 0.259 4.376 4.120 -0.005 0.000 0.270 268 V C 0.761 176.843 176.094 -0.021 0.000 1.418 268 V CA -0.393 61.882 62.300 -0.041 0.000 1.033 268 V CB 0.072 31.965 31.823 0.117 0.000 0.820 268 V HN 0.028 nan 8.190 nan 0.000 0.441 269 V N 5.261 125.019 119.914 -0.260 0.000 2.703 269 V HA 0.023 4.140 4.120 -0.005 0.000 0.300 269 V C 0.086 176.072 176.094 -0.180 0.000 1.063 269 V CA 0.573 62.628 62.300 -0.407 0.000 1.240 269 V CB 1.235 32.598 31.823 -0.767 0.000 0.845 269 V HN 0.485 nan 8.190 nan 0.000 0.476 270 P HA -0.114 nan 4.420 nan 0.000 0.212 270 P C 0.316 177.316 177.300 -0.501 0.000 1.180 270 P CA 1.316 64.208 63.100 -0.347 0.000 0.906 270 P CB 0.085 31.285 31.700 -0.833 0.000 0.782 271 F N 1.911 121.855 119.950 -0.010 0.000 2.329 271 F HA 0.381 4.905 4.527 -0.005 0.000 0.362 271 F C -1.502 174.293 175.800 -0.009 0.000 1.113 271 F CA -2.536 55.467 58.000 0.004 0.000 1.212 271 F CB 0.119 39.114 39.000 -0.009 0.000 1.509 271 F HN 0.041 nan 8.300 nan 0.000 0.546 272 P HA 0.179 nan 4.420 nan 0.000 0.318 272 P C 0.501 177.845 177.300 0.073 0.000 1.309 272 P CA 0.720 63.840 63.100 0.033 0.000 0.736 272 P CB 0.354 32.044 31.700 -0.016 0.000 1.440 273 D N -3.545 116.883 120.400 0.047 0.000 3.077 273 D HA -0.190 4.447 4.640 -0.005 0.000 0.217 273 D C 0.317 176.652 176.300 0.058 0.000 1.162 273 D CA 1.711 55.740 54.000 0.049 0.000 0.943 273 D CB -1.979 38.851 40.800 0.050 0.000 1.122 273 D HN 0.456 nan 8.370 nan 0.000 0.413 274 K N -0.275 120.169 120.400 0.073 0.000 2.313 274 K HA 0.663 4.980 4.320 -0.005 0.000 0.235 274 K C -2.342 174.305 176.600 0.078 0.000 1.035 274 K CA -1.054 55.278 56.287 0.075 0.000 0.868 274 K CB 1.753 34.310 32.500 0.095 0.000 1.232 274 K HN 0.234 nan 8.250 nan 0.000 0.459 275 P HA -0.050 nan 4.420 nan 0.000 0.264 275 P C -0.595 176.767 177.300 0.104 0.000 1.183 275 P CA 0.159 63.302 63.100 0.072 0.000 0.763 275 P CB -0.283 31.453 31.700 0.060 0.000 0.807 276 N N 3.148 121.908 118.700 0.101 0.000 2.442 276 N HA 0.160 4.897 4.740 -0.005 0.000 0.265 276 N C 0.814 176.396 175.510 0.119 0.000 1.138 276 N CA -0.511 52.626 53.050 0.145 0.000 0.956 276 N CB -0.108 38.449 38.487 0.117 0.000 1.067 276 N HN 0.513 nan 8.380 nan 0.000 0.474 277 L N 0.681 121.992 121.223 0.148 0.000 2.922 277 L HA 0.242 4.579 4.340 -0.005 0.000 0.244 277 L C 0.878 177.728 176.870 -0.032 0.000 1.324 277 L CA 0.208 55.073 54.840 0.042 0.000 1.172 277 L CB -0.917 41.158 42.059 0.026 0.000 1.545 277 L HN 0.862 nan 8.230 nan 0.000 0.438 278 D N -0.205 120.202 120.400 0.012 0.000 2.346 278 D HA 0.438 5.075 4.640 -0.005 0.000 0.255 278 D C -0.129 176.152 176.300 -0.031 0.000 1.276 278 D CA -0.424 53.567 54.000 -0.016 0.000 0.941 278 D CB 1.366 42.187 40.800 0.036 0.000 1.199 278 D HN -0.035 nan 8.370 nan 0.000 0.537 279 V N 1.901 121.773 119.914 -0.070 0.000 2.056 279 V HA 0.579 4.696 4.120 -0.005 0.000 0.267 279 V C 1.704 177.716 176.094 -0.137 0.000 1.535 279 V CA 0.981 63.211 62.300 -0.117 0.000 1.475 279 V CB -0.298 31.430 31.823 -0.159 0.000 1.441 279 V HN 0.891 nan 8.190 nan 0.000 0.500 280 T N -0.882 113.617 114.554 -0.092 0.000 2.975 280 T HA 0.400 4.747 4.350 -0.005 0.000 0.257 280 T C 1.735 176.387 174.700 -0.081 0.000 1.003 280 T CA 1.036 63.089 62.100 -0.079 0.000 0.932 280 T CB 0.327 69.176 68.868 -0.031 0.000 1.087 280 T HN 0.552 nan 8.240 nan 0.000 0.512 281 S N 0.029 115.681 115.700 -0.081 0.000 2.502 281 S HA 0.274 4.741 4.470 -0.005 0.000 0.228 281 S C 2.008 176.548 174.600 -0.101 0.000 1.061 281 S CA 1.419 59.577 58.200 -0.070 0.000 0.935 281 S CB -0.241 62.939 63.200 -0.034 0.000 0.809 281 S HN 0.246 nan 8.310 nan 0.000 0.510 282 T N 0.710 115.181 114.554 -0.138 0.000 3.107 282 T HA 0.328 4.675 4.350 -0.005 0.000 0.249 282 T C 1.580 176.098 174.700 -0.303 0.000 1.096 282 T CA 0.031 62.037 62.100 -0.156 0.000 1.012 282 T CB -0.466 68.333 68.868 -0.116 0.000 0.977 282 T HN 0.420 nan 8.240 nan 0.000 0.527 283 M N -0.160 119.183 119.600 -0.427 0.000 2.193 283 M HA 0.148 4.625 4.480 -0.005 0.000 0.265 283 M C 1.844 177.860 176.300 -0.473 0.000 1.071 283 M CA 1.302 56.096 55.300 -0.843 0.000 1.140 283 M CB -0.097 32.053 32.600 -0.750 0.000 1.369 283 M HN 0.265 nan 8.290 nan 0.000 0.423 284 L N -0.158 120.939 121.223 -0.210 0.000 2.027 284 L HA -0.222 4.115 4.340 -0.005 0.000 0.206 284 L C 3.204 180.065 176.870 -0.015 0.000 1.074 284 L CA 1.785 56.590 54.840 -0.058 0.000 0.745 284 L CB -1.595 40.442 42.059 -0.036 0.000 0.898 284 L HN 0.395 nan 8.230 nan 0.000 0.433 285 Q N 0.294 120.070 119.800 -0.041 0.000 2.096 285 Q HA -0.344 3.993 4.340 -0.005 0.000 0.208 285 Q C 2.033 178.060 176.000 0.046 0.000 0.993 285 Q CA 2.530 58.332 55.803 -0.002 0.000 0.862 285 Q CB -0.992 27.733 28.738 -0.021 0.000 0.915 285 Q HN 0.639 nan 8.270 nan 0.000 0.416 286 Q N -1.741 118.100 119.800 0.068 0.000 1.942 286 Q HA 0.228 4.565 4.340 -0.005 0.000 0.203 286 Q C 0.676 176.829 176.000 0.255 0.000 0.987 286 Q CA 1.153 57.074 55.803 0.195 0.000 0.844 286 Q CB 0.203 29.144 28.738 0.339 0.000 0.911 286 Q HN 0.865 nan 8.270 nan 0.000 0.423 287 G N -0.702 108.342 108.800 0.408 0.000 2.823 287 G HA2 0.069 4.026 3.960 -0.005 0.000 0.235 287 G HA3 0.069 4.026 3.960 -0.005 0.000 0.235 287 G C -1.816 173.284 174.900 0.335 0.000 3.696 287 G CA -0.908 44.358 45.100 0.277 0.000 0.652 287 G HN 0.106 nan 8.290 nan 0.000 0.431 288 W N 1.439 122.760 121.300 0.035 0.000 2.322 288 W HA 0.566 5.223 4.660 -0.005 0.000 0.321 288 W C 0.683 177.230 176.519 0.047 0.000 0.991 288 W CA -0.251 57.119 57.345 0.042 0.000 1.448 288 W CB 0.310 29.795 29.460 0.041 0.000 1.239 288 W HN 0.771 nan 8.180 nan 0.000 0.399 289 N N 0.989 119.766 118.700 0.128 0.000 2.381 289 N HA 0.352 5.089 4.740 -0.005 0.000 0.241 289 N C 1.261 176.857 175.510 0.144 0.000 1.279 289 N CA 0.464 53.572 53.050 0.097 0.000 0.896 289 N CB 0.684 39.185 38.487 0.024 0.000 1.118 289 N HN 0.588 nan 8.380 nan 0.000 0.438 290 A N -0.329 122.571 122.820 0.134 0.000 2.121 290 A HA 0.192 4.509 4.320 -0.005 0.000 0.218 290 A C 2.460 180.187 177.584 0.237 0.000 1.154 290 A CA 2.475 54.631 52.037 0.198 0.000 0.679 290 A CB -1.295 17.798 19.000 0.155 0.000 0.795 290 A HN 1.185 nan 8.150 nan 0.000 0.458 291 T N -1.958 112.645 114.554 0.082 0.000 2.851 291 T HA 0.049 4.396 4.350 -0.005 0.000 0.262 291 T C 1.929 176.657 174.700 0.047 0.000 1.043 291 T CA 2.363 64.460 62.100 -0.005 0.000 1.140 291 T CB -0.979 67.794 68.868 -0.159 0.000 0.872 291 T HN 0.843 nan 8.240 nan 0.000 0.446 292 H N 0.668 119.723 119.070 -0.024 0.000 2.394 292 H HA 0.006 4.559 4.556 -0.005 0.000 0.297 292 H C 2.462 177.718 175.328 -0.121 0.000 1.113 292 H CA 2.125 58.063 56.048 -0.184 0.000 1.277 292 H CB -0.865 28.623 29.762 -0.456 0.000 1.370 292 H HN 0.617 nan 8.280 nan 0.000 0.506 293 M N -1.020 118.639 119.600 0.099 0.000 2.132 293 M HA 0.036 4.513 4.480 -0.005 0.000 0.263 293 M C 1.805 178.112 176.300 0.011 0.000 1.065 293 M CA 1.439 56.832 55.300 0.155 0.000 1.122 293 M CB 0.017 32.731 32.600 0.190 0.000 1.365 293 M HN 0.520 nan 8.290 nan 0.000 0.411 294 F N -0.487 119.472 119.950 0.015 0.000 2.771 294 F HA -0.010 4.514 4.527 -0.005 0.000 0.299 294 F C 2.363 178.188 175.800 0.042 0.000 1.177 294 F CA 0.793 58.802 58.000 0.015 0.000 1.450 294 F CB -0.334 38.670 39.000 0.007 0.000 1.114 294 F HN 0.028 nan 8.300 nan 0.000 0.587 295 R N -0.397 120.205 120.500 0.171 0.000 2.156 295 R HA 0.103 4.440 4.340 -0.005 0.000 0.207 295 R C 2.343 178.724 176.300 0.135 0.000 1.040 295 R CA 1.049 57.256 56.100 0.178 0.000 1.013 295 R CB -0.420 29.952 30.300 0.119 0.000 0.931 295 R HN 0.296 nan 8.270 nan 0.000 0.465 296 V N 0.132 120.096 119.914 0.083 0.000 2.407 296 V HA 0.006 4.123 4.120 -0.005 0.000 0.245 296 V C 2.258 178.454 176.094 0.171 0.000 1.041 296 V CA 2.219 64.602 62.300 0.137 0.000 1.040 296 V CB -0.841 31.084 31.823 0.170 0.000 0.671 296 V HN 0.221 nan 8.190 nan 0.000 0.455 297 A N -0.639 122.176 122.820 -0.009 0.000 1.978 297 A HA -0.240 4.077 4.320 -0.005 0.000 0.220 297 A C 2.140 179.823 177.584 0.164 0.000 1.170 297 A CA 1.960 53.830 52.037 -0.279 0.000 0.636 297 A CB -0.427 18.147 19.000 -0.711 0.000 0.810 297 A HN 0.746 nan 8.150 nan 0.000 0.448 298 E N -0.369 119.931 120.200 0.167 0.000 1.998 298 E HA -0.272 4.075 4.350 -0.005 0.000 0.196 298 E C 2.022 178.819 176.600 0.329 0.000 1.003 298 E CA 1.351 57.886 56.400 0.224 0.000 0.829 298 E CB -0.282 29.547 29.700 0.216 0.000 0.777 298 E HN 0.748 nan 8.360 nan 0.000 0.460 299 E N -0.299 120.065 120.200 0.273 0.000 2.279 299 E HA -0.282 4.065 4.350 -0.005 0.000 0.205 299 E C 1.823 178.649 176.600 0.377 0.000 1.028 299 E CA 1.549 58.115 56.400 0.277 0.000 0.830 299 E CB -0.403 29.444 29.700 0.245 0.000 0.736 299 E HN 0.361 nan 8.360 nan 0.000 0.478 300 F N -0.160 119.968 119.950 0.297 0.000 2.098 300 F HA -0.045 4.479 4.527 -0.005 0.000 0.294 300 F C 1.757 177.676 175.800 0.198 0.000 1.107 300 F CA 1.476 59.660 58.000 0.307 0.000 1.234 300 F CB -0.372 38.720 39.000 0.152 0.000 1.002 300 F HN -0.013 nan 8.300 nan 0.000 0.472 301 F N 1.069 121.225 119.950 0.343 0.000 2.120 301 F HA -0.301 4.223 4.527 -0.005 0.000 0.300 301 F C 2.764 178.592 175.800 0.047 0.000 1.095 301 F CA 2.142 60.245 58.000 0.171 0.000 1.249 301 F CB -1.175 37.886 39.000 0.102 0.000 0.995 301 F HN 0.132 nan 8.300 nan 0.000 0.480 302 T N -2.382 112.314 114.554 0.237 0.000 2.569 302 T HA -0.275 4.072 4.350 -0.005 0.000 0.263 302 T C 2.384 177.091 174.700 0.011 0.000 1.074 302 T CA 1.850 64.012 62.100 0.103 0.000 1.176 302 T CB -1.372 67.546 68.868 0.084 0.000 0.863 302 T HN 0.333 nan 8.240 nan 0.000 0.410 303 S N 1.754 117.431 115.700 -0.038 0.000 2.389 303 S HA -0.055 4.412 4.470 -0.005 0.000 0.231 303 S C 1.636 176.107 174.600 -0.215 0.000 1.052 303 S CA 1.717 59.806 58.200 -0.187 0.000 1.053 303 S CB -1.137 61.864 63.200 -0.331 0.000 0.886 303 S HN 0.443 nan 8.310 nan 0.000 0.456 304 L N 1.871 122.977 121.223 -0.194 0.000 2.912 304 L HA 0.342 4.679 4.340 -0.005 0.000 0.246 304 L C 1.321 178.150 176.870 -0.068 0.000 1.371 304 L CA 0.860 55.601 54.840 -0.166 0.000 1.196 304 L CB -1.463 40.488 42.059 -0.180 0.000 1.596 304 L HN 0.624 nan 8.230 nan 0.000 0.429 305 E N -0.066 120.094 120.200 -0.067 0.000 2.450 305 E HA -0.249 4.098 4.350 -0.005 0.000 0.244 305 E C -0.058 176.533 176.600 -0.015 0.000 1.226 305 E CA 1.611 57.984 56.400 -0.046 0.000 0.720 305 E CB -2.411 27.254 29.700 -0.059 0.000 1.254 305 E HN 0.528 nan 8.360 nan 0.000 0.399 306 L N -0.308 120.929 121.223 0.022 0.000 2.371 306 L HA 0.645 4.982 4.340 -0.005 0.000 0.262 306 L C 0.967 177.866 176.870 0.048 0.000 1.006 306 L CA -0.711 54.160 54.840 0.052 0.000 0.818 306 L CB 2.350 44.489 42.059 0.135 0.000 1.354 306 L HN 0.396 nan 8.230 nan 0.000 0.415 307 S N 1.583 117.284 115.700 0.002 0.000 2.558 307 S HA 0.263 4.730 4.470 -0.005 0.000 0.288 307 S C -2.293 172.275 174.600 -0.053 0.000 1.318 307 S CA -0.817 57.362 58.200 -0.035 0.000 1.056 307 S CB 0.196 63.352 63.200 -0.074 0.000 0.853 307 S HN 0.392 nan 8.310 nan 0.000 0.505 308 P HA 0.284 nan 4.420 nan 0.000 0.282 308 P C -0.534 176.704 177.300 -0.104 0.000 1.287 308 P CA -0.886 62.182 63.100 -0.052 0.000 0.792 308 P CB 0.511 32.201 31.700 -0.018 0.000 1.163 309 M N 0.573 120.125 119.600 -0.079 0.000 2.217 309 M HA 0.257 4.734 4.480 -0.005 0.000 0.352 309 M C -1.993 174.344 176.300 0.062 0.000 1.376 309 M CA -1.866 53.379 55.300 -0.092 0.000 1.107 309 M CB -1.013 31.583 32.600 -0.008 0.000 1.723 309 M HN 0.187 nan 8.290 nan 0.000 0.461 310 P HA 0.149 nan 4.420 nan 0.000 0.271 310 P C -1.978 175.436 177.300 0.190 0.000 1.233 310 P CA -0.849 62.328 63.100 0.129 0.000 0.789 310 P CB -0.074 31.746 31.700 0.201 0.000 0.951 311 P HA -0.113 nan 4.420 nan 0.000 0.217 311 P C 1.128 178.524 177.300 0.160 0.000 1.151 311 P CA 1.352 64.497 63.100 0.075 0.000 0.828 311 P CB -0.005 31.691 31.700 -0.005 0.000 0.788 312 E N -1.118 119.161 120.200 0.133 0.000 2.070 312 E HA -0.233 4.114 4.350 -0.005 0.000 0.197 312 E C 1.767 178.434 176.600 0.111 0.000 1.004 312 E CA 1.159 57.605 56.400 0.076 0.000 0.805 312 E CB -0.813 28.907 29.700 0.034 0.000 0.744 312 E HN 0.242 nan 8.360 nan 0.000 0.451 313 F N -0.133 119.887 119.950 0.117 0.000 2.095 313 F HA -0.216 4.309 4.527 -0.005 0.000 0.298 313 F C 1.732 177.630 175.800 0.163 0.000 1.104 313 F CA 1.437 59.522 58.000 0.143 0.000 1.232 313 F CB -0.356 38.780 39.000 0.227 0.000 0.987 313 F HN 0.033 nan 8.300 nan 0.000 0.475 314 W N 1.053 122.381 121.300 0.047 0.000 2.424 314 W HA -0.027 4.630 4.660 -0.005 0.000 0.264 314 W C 2.473 178.874 176.519 -0.197 0.000 1.229 314 W CA 2.634 59.925 57.345 -0.089 0.000 1.208 314 W CB -0.647 28.870 29.460 0.095 0.000 1.127 314 W HN 0.337 nan 8.180 nan 0.000 0.588 315 E N -1.930 118.290 120.200 0.034 0.000 2.414 315 E HA 0.238 4.585 4.350 -0.005 0.000 0.208 315 E C 1.690 178.225 176.600 -0.108 0.000 0.820 315 E CA 0.446 56.830 56.400 -0.027 0.000 1.143 315 E CB -0.738 28.982 29.700 0.034 0.000 1.150 315 E HN 0.067 nan 8.360 nan 0.000 0.540 316 G N 0.830 109.529 108.800 -0.168 0.000 3.374 316 G HA2 0.378 4.335 3.960 -0.005 0.000 0.252 316 G HA3 0.378 4.335 3.960 -0.005 0.000 0.252 316 G C 0.097 174.792 174.900 -0.342 0.000 1.326 316 G CA 0.688 45.626 45.100 -0.270 0.000 1.133 316 G HN 0.245 nan 8.290 nan 0.000 0.528 317 S N -0.162 115.386 115.700 -0.252 0.000 2.526 317 S HA 0.585 5.052 4.470 -0.005 0.000 0.293 317 S C -0.588 173.957 174.600 -0.091 0.000 1.092 317 S CA -0.584 57.466 58.200 -0.250 0.000 0.980 317 S CB 1.880 64.618 63.200 -0.770 0.000 1.048 317 S HN 0.268 nan 8.310 nan 0.000 0.483 318 M N 4.672 124.311 119.600 0.065 0.000 2.044 318 M HA 0.415 4.892 4.480 -0.005 0.000 0.333 318 M C -1.008 175.219 176.300 -0.122 0.000 1.004 318 M CA -0.442 54.836 55.300 -0.037 0.000 0.954 318 M CB 0.037 32.605 32.600 -0.054 0.000 1.468 318 M HN 0.638 nan 8.290 nan 0.000 0.414 319 L N 3.203 124.283 121.223 -0.237 0.000 2.808 319 L HA 0.411 4.748 4.340 -0.005 0.000 0.246 319 L C -0.157 176.664 176.870 -0.081 0.000 1.153 319 L CA 0.047 54.712 54.840 -0.292 0.000 0.956 319 L CB 0.019 41.635 42.059 -0.738 0.000 1.270 319 L HN 0.624 nan 8.230 nan 0.000 0.528 320 E N 0.210 120.378 120.200 -0.053 0.000 2.383 320 E HA 0.417 4.764 4.350 -0.005 0.000 0.275 320 E C -0.621 175.979 176.600 -0.000 0.000 0.918 320 E CA -0.708 55.691 56.400 -0.001 0.000 0.764 320 E CB 1.703 31.397 29.700 -0.010 0.000 1.252 320 E HN 0.006 nan 8.360 nan 0.000 0.449 321 K N 2.165 122.578 120.400 0.020 0.000 2.363 321 K HA 0.265 4.582 4.320 -0.005 0.000 0.289 321 K C -2.448 174.155 176.600 0.005 0.000 1.063 321 K CA -1.081 55.216 56.287 0.017 0.000 0.967 321 K CB -1.160 31.359 32.500 0.032 0.000 0.987 321 K HN 0.183 nan 8.250 nan 0.000 0.473 322 P HA 0.005 nan 4.420 nan 0.000 0.272 322 P C 0.651 177.952 177.300 0.000 0.000 1.225 322 P CA 0.621 63.713 63.100 -0.013 0.000 0.800 322 P CB 0.762 32.446 31.700 -0.026 0.000 0.894 323 A N -0.041 122.780 122.820 0.001 0.000 2.229 323 A HA 0.190 4.507 4.320 -0.005 0.000 0.211 323 A C 1.774 179.364 177.584 0.009 0.000 1.193 323 A CA 0.933 52.975 52.037 0.008 0.000 0.879 323 A CB -1.162 17.843 19.000 0.009 0.000 0.911 323 A HN 0.546 nan 8.150 nan 0.000 0.492 324 D N -0.956 119.447 120.400 0.005 0.000 2.392 324 D HA 0.297 4.934 4.640 -0.005 0.000 0.228 324 D C 1.623 177.929 176.300 0.009 0.000 1.003 324 D CA 1.070 55.074 54.000 0.006 0.000 0.917 324 D CB -0.901 39.901 40.800 0.003 0.000 0.890 324 D HN 1.523 nan 8.370 nan 0.000 0.532 325 G N 0.437 109.244 108.800 0.011 0.000 2.162 325 G HA2 -0.322 3.635 3.960 -0.005 0.000 0.260 325 G HA3 -0.322 3.635 3.960 -0.005 0.000 0.260 325 G C 0.636 175.545 174.900 0.016 0.000 0.976 325 G CA 0.196 45.306 45.100 0.017 0.000 0.655 325 G HN 0.801 nan 8.290 nan 0.000 0.533 326 R N 1.213 121.718 120.500 0.008 0.000 2.540 326 R HA 0.490 4.827 4.340 -0.005 0.000 0.317 326 R C 0.841 177.146 176.300 0.008 0.000 1.233 326 R CA 0.587 56.690 56.100 0.005 0.000 1.003 326 R CB -0.594 29.700 30.300 -0.010 0.000 1.034 326 R HN 0.751 nan 8.270 nan 0.000 0.483 327 E N 2.489 122.703 120.200 0.025 0.000 3.250 327 E HA 0.071 4.418 4.350 -0.005 0.000 0.244 327 E C 0.028 176.645 176.600 0.027 0.000 0.931 327 E CA 0.729 57.151 56.400 0.037 0.000 0.954 327 E CB 0.096 29.826 29.700 0.050 0.000 0.894 327 E HN 0.466 nan 8.360 nan 0.000 0.560 328 V N 2.009 121.938 119.914 0.025 0.000 3.074 328 V HA 0.650 4.767 4.120 -0.005 0.000 0.314 328 V C 0.115 176.239 176.094 0.051 0.000 1.117 328 V CA -0.581 61.721 62.300 0.003 0.000 1.014 328 V CB 2.588 34.386 31.823 -0.042 0.000 1.057 328 V HN 0.656 nan 8.190 nan 0.000 0.438 329 V N 4.758 124.702 119.914 0.051 0.000 2.302 329 V HA 0.041 4.158 4.120 -0.005 0.000 0.244 329 V C 1.489 177.687 176.094 0.173 0.000 1.160 329 V CA 0.322 62.711 62.300 0.149 0.000 1.127 329 V CB -0.348 31.571 31.823 0.160 0.000 1.253 329 V HN 1.113 nan 8.190 nan 0.000 0.496 330 c N 3.368 122.072 118.600 0.174 0.000 2.409 330 c HA -0.101 4.466 4.570 -0.005 0.000 0.288 330 c C 1.675 175.879 174.090 0.190 0.000 1.395 330 c CA 0.252 56.673 56.329 0.154 0.000 1.792 330 c CB -1.487 41.104 42.510 0.135 0.000 1.847 330 c HN 0.870 nan 8.230 nan 0.000 0.534 331 H N 0.037 119.141 119.070 0.056 0.000 2.983 331 H HA 0.324 4.877 4.556 -0.005 0.000 0.361 331 H C 0.377 175.680 175.328 -0.042 0.000 1.145 331 H CA 0.850 56.810 56.048 -0.146 0.000 1.404 331 H CB 0.408 29.775 29.762 -0.658 0.000 1.356 331 H HN 0.386 nan 8.280 nan 0.000 0.612 332 A N 2.358 125.034 122.820 -0.241 0.000 2.301 332 A HA 0.582 4.899 4.320 -0.005 0.000 0.298 332 A C -0.496 177.066 177.584 -0.037 0.000 1.185 332 A CA 0.228 52.241 52.037 -0.040 0.000 0.830 332 A CB 0.231 19.218 19.000 -0.023 0.000 1.112 332 A HN 0.808 nan 8.150 nan 0.000 0.508 333 S N 0.226 116.048 115.700 0.205 0.000 2.588 333 S HA 0.826 5.292 4.470 -0.005 0.000 0.269 333 S C -0.694 174.142 174.600 0.394 0.000 1.157 333 S CA -0.189 58.133 58.200 0.204 0.000 0.824 333 S CB 1.357 64.640 63.200 0.138 0.000 1.126 333 S HN 2.075 nan 8.310 nan 0.000 0.464 334 A N 0.619 123.584 122.820 0.242 0.000 2.343 334 A HA 0.753 5.070 4.320 -0.005 0.000 0.316 334 A C -1.725 176.055 177.584 0.326 0.000 1.104 334 A CA -0.700 51.623 52.037 0.478 0.000 0.768 334 A CB 0.436 19.727 19.000 0.484 0.000 1.213 334 A HN 0.697 nan 8.150 nan 0.000 0.456 335 W N 0.940 122.430 121.300 0.315 0.000 2.529 335 W HA 0.545 5.201 4.660 -0.006 0.000 0.321 335 W C -0.594 175.862 176.519 -0.105 0.000 1.047 335 W CA -0.288 57.096 57.345 0.066 0.000 1.216 335 W CB 1.576 31.050 29.460 0.023 0.000 1.357 335 W HN 0.659 nan 8.180 nan 0.000 0.489 336 D N 2.014 122.282 120.400 -0.220 0.000 2.453 336 D HA 0.265 4.902 4.640 -0.005 0.000 0.238 336 D C -0.132 176.195 176.300 0.044 0.000 1.088 336 D CA -0.572 53.222 54.000 -0.343 0.000 0.854 336 D CB 0.515 40.762 40.800 -0.921 0.000 1.076 336 D HN 0.162 nan 8.370 nan 0.000 0.533 337 F N 2.609 122.540 119.950 -0.031 0.000 2.811 337 F HA 0.090 4.614 4.527 -0.005 0.000 0.301 337 F C 0.497 176.477 175.800 0.299 0.000 1.151 337 F CA -0.096 57.954 58.000 0.084 0.000 1.412 337 F CB -0.493 38.478 39.000 -0.048 0.000 1.113 337 F HN 0.401 nan 8.300 nan 0.000 0.579 338 Y N 0.271 120.616 120.300 0.075 0.000 3.721 338 Y HA -0.315 4.233 4.550 -0.005 0.000 0.218 338 Y C 1.014 176.972 175.900 0.097 0.000 1.188 338 Y CA 0.295 58.446 58.100 0.085 0.000 1.607 338 Y CB -2.432 36.072 38.460 0.074 0.000 1.496 338 Y HN 0.389 nan 8.280 nan 0.000 0.626 339 N N -1.158 117.625 118.700 0.137 0.000 2.240 339 N HA 0.284 5.021 4.740 -0.005 0.000 0.240 339 N C 1.117 176.595 175.510 -0.054 0.000 1.277 339 N CA 0.563 53.643 53.050 0.050 0.000 0.873 339 N CB 0.003 38.519 38.487 0.047 0.000 1.222 339 N HN 0.501 nan 8.380 nan 0.000 0.507 340 R N -0.842 119.625 120.500 -0.055 0.000 3.989 340 R HA -0.275 4.062 4.340 -0.005 0.000 0.335 340 R C 1.366 177.683 176.300 0.028 0.000 1.223 340 R CA 2.841 58.996 56.100 0.092 0.000 0.962 340 R CB -3.107 27.258 30.300 0.108 0.000 1.393 340 R HN 0.886 nan 8.270 nan 0.000 0.554 341 K N -1.218 119.005 120.400 -0.295 0.000 2.548 341 K HA 0.361 4.678 4.320 -0.005 0.000 0.209 341 K C 0.182 176.553 176.600 -0.381 0.000 1.420 341 K CA 0.585 56.761 56.287 -0.185 0.000 0.985 341 K CB 0.458 32.892 32.500 -0.111 0.000 1.249 341 K HN 0.485 nan 8.250 nan 0.000 0.557 342 D N 0.122 120.121 120.400 -0.669 0.000 2.381 342 D HA 0.632 5.269 4.640 -0.005 0.000 0.235 342 D C -1.442 174.451 176.300 -0.678 0.000 1.068 342 D CA -0.262 53.367 54.000 -0.618 0.000 0.832 342 D CB 0.651 40.977 40.800 -0.789 0.000 1.101 342 D HN 0.281 nan 8.370 nan 0.000 0.515 343 F N 1.412 121.425 119.950 0.105 0.000 2.562 343 F HA 0.753 5.277 4.527 -0.005 0.000 0.319 343 F C 0.740 176.751 175.800 0.352 0.000 1.154 343 F CA -0.899 57.263 58.000 0.270 0.000 0.931 343 F CB 1.269 40.419 39.000 0.250 0.000 1.198 343 F HN 0.211 nan 8.300 nan 0.000 0.444 344 R N 1.758 122.565 120.500 0.512 0.000 2.799 344 R HA 0.949 5.286 4.340 -0.005 0.000 0.270 344 R C -1.836 174.780 176.300 0.527 0.000 1.010 344 R CA -0.765 55.525 56.100 0.317 0.000 0.916 344 R CB 1.610 31.691 30.300 -0.365 0.000 1.228 344 R HN 0.746 nan 8.270 nan 0.000 0.469 345 I N 1.077 121.905 120.570 0.430 0.000 2.509 345 I HA 0.490 4.657 4.170 -0.005 0.000 0.293 345 I C -0.365 176.039 176.117 0.479 0.000 1.020 345 I CA -0.993 60.658 61.300 0.585 0.000 1.088 345 I CB 2.369 40.766 38.000 0.661 0.000 1.267 345 I HN 0.563 nan 8.210 nan 0.000 0.430 346 K N 6.366 127.104 120.400 0.563 0.000 2.413 346 K HA 0.542 4.859 4.320 -0.005 0.000 0.257 346 K C -1.335 175.429 176.600 0.274 0.000 0.946 346 K CA -0.442 56.048 56.287 0.339 0.000 0.823 346 K CB 1.760 34.437 32.500 0.295 0.000 1.109 346 K HN 0.664 nan 8.250 nan 0.000 0.427 347 Q N 3.239 123.140 119.800 0.169 0.000 2.574 347 Q HA 0.179 4.516 4.340 -0.005 0.000 0.265 347 Q C -1.732 174.343 176.000 0.125 0.000 0.975 347 Q CA -0.702 55.207 55.803 0.176 0.000 0.923 347 Q CB 1.539 30.445 28.738 0.279 0.000 1.518 347 Q HN 0.783 nan 8.270 nan 0.000 0.401 348 c N 3.118 121.786 118.600 0.113 0.000 2.225 348 c HA 0.301 4.868 4.570 -0.005 0.000 0.437 348 c C 0.308 174.462 174.090 0.106 0.000 1.039 348 c CA -0.275 56.107 56.329 0.089 0.000 1.406 348 c CB -1.339 41.217 42.510 0.076 0.000 1.548 348 c HN 0.515 nan 8.230 nan 0.000 0.515 349 T N 2.828 117.464 114.554 0.138 0.000 2.761 349 T HA 0.143 4.489 4.350 -0.005 0.000 0.287 349 T C 0.213 174.992 174.700 0.131 0.000 0.931 349 T CA 0.568 62.769 62.100 0.169 0.000 1.164 349 T CB -0.078 68.961 68.868 0.285 0.000 0.876 349 T HN 0.728 nan 8.240 nan 0.000 0.534 350 R N 2.783 123.347 120.500 0.108 0.000 2.569 350 R HA 0.374 4.711 4.340 -0.005 0.000 0.293 350 R C -0.549 175.798 176.300 0.078 0.000 1.186 350 R CA -0.543 55.614 56.100 0.095 0.000 0.956 350 R CB 0.496 30.841 30.300 0.076 0.000 1.196 350 R HN 0.354 nan 8.270 nan 0.000 0.444 351 V N 2.687 122.662 119.914 0.101 0.000 5.482 351 V HA -0.279 3.838 4.120 -0.005 0.000 0.262 351 V C -0.461 175.649 176.094 0.027 0.000 0.664 351 V CA 1.972 64.323 62.300 0.085 0.000 0.609 351 V CB -1.985 29.892 31.823 0.091 0.000 0.306 351 V HN 0.875 nan 8.190 nan 0.000 0.731 352 T N -0.381 114.186 114.554 0.022 0.000 2.906 352 T HA 0.706 5.053 4.350 -0.005 0.000 0.295 352 T C 1.103 175.790 174.700 -0.021 0.000 1.061 352 T CA 0.093 62.187 62.100 -0.010 0.000 1.000 352 T CB 1.926 70.796 68.868 0.003 0.000 1.103 352 T HN 0.505 nan 8.240 nan 0.000 0.486 353 M N 1.062 120.633 119.600 -0.048 0.000 2.065 353 M HA -0.068 4.409 4.480 -0.005 0.000 0.259 353 M C 1.814 178.093 176.300 -0.035 0.000 1.069 353 M CA 2.947 58.213 55.300 -0.057 0.000 1.110 353 M CB -1.848 30.710 32.600 -0.069 0.000 1.328 353 M HN 0.864 nan 8.290 nan 0.000 0.405 354 D N -0.512 119.874 120.400 -0.023 0.000 2.172 354 D HA -0.229 4.408 4.640 -0.005 0.000 0.196 354 D C 1.927 178.224 176.300 -0.005 0.000 0.999 354 D CA 1.918 55.910 54.000 -0.012 0.000 0.856 354 D CB -0.378 40.427 40.800 0.008 0.000 0.934 354 D HN 0.827 nan 8.370 nan 0.000 0.453 355 Q N -0.835 118.970 119.800 0.008 0.000 2.402 355 Q HA 0.088 4.425 4.340 -0.005 0.000 0.206 355 Q C 1.476 177.489 176.000 0.022 0.000 0.919 355 Q CA -0.134 55.682 55.803 0.022 0.000 0.923 355 Q CB 0.200 28.964 28.738 0.043 0.000 1.048 355 Q HN 0.161 nan 8.270 nan 0.000 0.515 356 L N 0.112 121.351 121.223 0.027 0.000 2.362 356 L HA -0.008 4.329 4.340 -0.005 0.000 0.219 356 L C 1.933 178.885 176.870 0.137 0.000 1.134 356 L CA 2.197 57.080 54.840 0.072 0.000 0.807 356 L CB -0.712 41.401 42.059 0.090 0.000 0.927 356 L HN 0.233 nan 8.230 nan 0.000 0.447 357 S N -2.354 113.364 115.700 0.029 0.000 2.458 357 S HA -0.063 4.404 4.470 -0.005 0.000 0.223 357 S C 1.854 176.486 174.600 0.053 0.000 1.019 357 S CA 1.198 59.385 58.200 -0.020 0.000 0.937 357 S CB -0.454 62.667 63.200 -0.131 0.000 0.788 357 S HN 0.388 nan 8.310 nan 0.000 0.511 358 T N 1.499 116.075 114.554 0.036 0.000 2.821 358 T HA -0.037 4.310 4.350 -0.005 0.000 0.267 358 T C 1.969 176.733 174.700 0.107 0.000 1.046 358 T CA 1.331 63.469 62.100 0.064 0.000 1.139 358 T CB -0.255 68.627 68.868 0.022 0.000 0.871 358 T HN 0.251 nan 8.240 nan 0.000 0.454 359 V N 0.975 120.886 119.914 -0.005 0.000 2.295 359 V HA -0.212 3.905 4.120 -0.005 0.000 0.246 359 V C 2.229 178.254 176.094 -0.115 0.000 1.049 359 V CA 1.856 64.019 62.300 -0.229 0.000 1.024 359 V CB -0.661 30.809 31.823 -0.589 0.000 0.648 359 V HN 0.533 nan 8.190 nan 0.000 0.447 360 H N -0.928 118.103 119.070 -0.065 0.000 2.321 360 H HA -0.186 4.367 4.556 -0.005 0.000 0.300 360 H C 2.273 177.632 175.328 0.052 0.000 1.087 360 H CA 2.082 58.139 56.048 0.015 0.000 1.319 360 H CB -0.468 29.247 29.762 -0.078 0.000 1.379 360 H HN 0.646 nan 8.280 nan 0.000 0.501 361 H N 0.818 119.935 119.070 0.077 0.000 2.321 361 H HA -0.147 4.406 4.556 -0.005 0.000 0.295 361 H C 1.872 177.228 175.328 0.046 0.000 1.102 361 H CA 2.046 58.102 56.048 0.014 0.000 1.266 361 H CB 0.163 29.932 29.762 0.011 0.000 1.363 361 H HN 0.258 nan 8.280 nan 0.000 0.492 362 E N 0.275 120.533 120.200 0.097 0.000 2.047 362 E HA -0.151 4.196 4.350 -0.005 0.000 0.191 362 E C 2.460 179.126 176.600 0.109 0.000 0.987 362 E CA 1.053 57.562 56.400 0.182 0.000 0.799 362 E CB -0.357 29.539 29.700 0.326 0.000 0.752 362 E HN 0.603 nan 8.360 nan 0.000 0.449 363 M N 0.195 119.815 119.600 0.033 0.000 2.260 363 M HA -0.118 4.359 4.480 -0.005 0.000 0.261 363 M C 2.203 178.379 176.300 -0.206 0.000 1.066 363 M CA 1.496 56.699 55.300 -0.161 0.000 1.082 363 M CB -0.747 31.663 32.600 -0.316 0.000 1.388 363 M HN 0.132 nan 8.290 nan 0.000 0.419 364 G N -0.834 107.946 108.800 -0.033 0.000 2.432 364 G HA2 -0.211 3.746 3.960 -0.005 0.000 0.219 364 G HA3 -0.211 3.746 3.960 -0.005 0.000 0.219 364 G C 1.268 176.090 174.900 -0.129 0.000 1.135 364 G CA 0.657 45.751 45.100 -0.011 0.000 0.767 364 G HN 0.450 nan 8.290 nan 0.000 0.550 365 H N 0.289 119.313 119.070 -0.077 0.000 2.333 365 H HA 0.023 4.576 4.556 -0.005 0.000 0.302 365 H C 2.783 177.781 175.328 -0.551 0.000 1.075 365 H CA 0.854 56.810 56.048 -0.153 0.000 1.348 365 H CB -0.090 29.616 29.762 -0.092 0.000 1.393 365 H HN 0.167 nan 8.280 nan 0.000 0.509 366 I N 1.114 121.632 120.570 -0.088 0.000 2.163 366 I HA -0.257 3.910 4.170 -0.005 0.000 0.243 366 I C 2.550 178.542 176.117 -0.208 0.000 1.085 366 I CA 1.264 62.571 61.300 0.012 0.000 1.347 366 I CB -1.187 36.787 38.000 -0.043 0.000 1.044 366 I HN 0.206 nan 8.210 nan 0.000 0.408 367 Q N -0.040 119.597 119.800 -0.272 0.000 2.226 367 Q HA -0.218 4.119 4.340 -0.005 0.000 0.204 367 Q C 2.267 178.204 176.000 -0.105 0.000 0.975 367 Q CA 1.517 57.177 55.803 -0.239 0.000 0.866 367 Q CB -0.509 28.116 28.738 -0.190 0.000 0.915 367 Q HN 0.604 nan 8.270 nan 0.000 0.440 368 Y N -1.163 119.002 120.300 -0.225 0.000 2.184 368 Y HA -0.271 4.276 4.550 -0.005 0.000 0.290 368 Y C 1.518 177.306 175.900 -0.186 0.000 1.129 368 Y CA 1.048 59.096 58.100 -0.086 0.000 1.144 368 Y CB 0.004 38.325 38.460 -0.231 0.000 0.995 368 Y HN 0.198 nan 8.280 nan 0.000 0.513 369 Y N 0.199 120.438 120.300 -0.102 0.000 2.030 369 Y HA -0.385 4.162 4.550 -0.005 0.000 0.274 369 Y C 2.444 177.758 175.900 -0.977 0.000 1.153 369 Y CA 1.336 58.954 58.100 -0.804 0.000 1.115 369 Y CB -0.747 37.566 38.460 -0.245 0.000 0.969 369 Y HN 0.052 nan 8.280 nan 0.000 0.488 370 L N -0.204 120.617 121.223 -0.670 0.000 2.089 370 L HA -0.320 4.017 4.340 -0.005 0.000 0.213 370 L C 2.468 179.126 176.870 -0.354 0.000 1.079 370 L CA 1.195 55.647 54.840 -0.647 0.000 0.758 370 L CB -0.636 41.125 42.059 -0.496 0.000 0.891 370 L HN 0.395 nan 8.230 nan 0.000 0.433 371 Q N -0.563 119.087 119.800 -0.252 0.000 2.187 371 Q HA -0.134 4.203 4.340 -0.005 0.000 0.199 371 Q C 1.779 177.785 176.000 0.011 0.000 0.957 371 Q CA 1.418 57.178 55.803 -0.072 0.000 0.857 371 Q CB -0.089 28.672 28.738 0.039 0.000 0.929 371 Q HN 0.807 nan 8.270 nan 0.000 0.453 372 Y N -0.568 119.782 120.300 0.084 0.000 2.507 372 Y HA 0.321 4.867 4.550 -0.005 0.000 0.254 372 Y C 1.703 177.636 175.900 0.055 0.000 1.171 372 Y CA -0.474 57.669 58.100 0.070 0.000 1.238 372 Y CB -0.286 38.218 38.460 0.074 0.000 1.148 372 Y HN -0.054 nan 8.280 nan 0.000 0.525 373 K N 0.507 120.823 120.400 -0.139 0.000 2.127 373 K HA -0.228 4.089 4.320 -0.005 0.000 0.208 373 K C -0.054 176.594 176.600 0.080 0.000 1.047 373 K CA 2.087 58.380 56.287 0.010 0.000 0.927 373 K CB -0.574 31.974 32.500 0.081 0.000 0.716 373 K HN 0.286 nan 8.250 nan 0.000 0.450 374 D N 1.697 122.139 120.400 0.069 0.000 2.841 374 D HA 0.124 4.760 4.640 -0.005 0.000 0.244 374 D C 0.405 176.750 176.300 0.075 0.000 1.228 374 D CA 0.605 54.646 54.000 0.067 0.000 0.872 374 D CB -0.082 40.748 40.800 0.049 0.000 1.082 374 D HN 0.342 nan 8.370 nan 0.000 0.457 375 L N -1.044 120.234 121.223 0.092 0.000 2.223 375 L HA 0.700 5.037 4.340 -0.005 0.000 0.243 375 L C -2.156 174.754 176.870 0.067 0.000 1.105 375 L CA -1.545 53.340 54.840 0.075 0.000 0.943 375 L CB -0.336 41.773 42.059 0.085 0.000 1.542 375 L HN -0.207 nan 8.230 nan 0.000 0.437 376 P HA 0.578 nan 4.420 nan 0.000 0.317 376 P C 1.043 178.375 177.300 0.054 0.000 1.316 376 P CA 0.967 64.091 63.100 0.039 0.000 0.744 376 P CB 0.240 31.947 31.700 0.013 0.000 1.521 377 V N -1.440 118.504 119.914 0.049 0.000 2.581 377 V HA -0.079 4.038 4.120 -0.005 0.000 0.240 377 V C 1.663 177.806 176.094 0.082 0.000 1.054 377 V CA 1.907 64.268 62.300 0.102 0.000 1.076 377 V CB -1.293 30.572 31.823 0.070 0.000 0.748 377 V HN 0.389 nan 8.190 nan 0.000 0.474 378 S N 1.051 116.756 115.700 0.008 0.000 2.754 378 S HA 0.501 4.968 4.470 -0.005 0.000 0.223 378 S C 0.018 174.582 174.600 -0.060 0.000 0.951 378 S CA 0.272 58.458 58.200 -0.025 0.000 0.954 378 S CB -0.810 62.361 63.200 -0.049 0.000 0.780 378 S HN 0.678 nan 8.310 nan 0.000 0.509 379 L N -1.571 119.619 121.223 -0.055 0.000 2.617 379 L HA 0.784 5.121 4.340 -0.005 0.000 0.259 379 L C 0.325 177.113 176.870 -0.137 0.000 0.995 379 L CA -0.585 54.183 54.840 -0.119 0.000 0.899 379 L CB 0.709 42.705 42.059 -0.105 0.000 1.181 379 L HN -0.061 nan 8.230 nan 0.000 0.437 380 R N 1.971 122.323 120.500 -0.247 0.000 2.637 380 R HA 0.292 4.629 4.340 -0.005 0.000 0.262 380 R C 0.640 176.379 176.300 -0.935 0.000 0.959 380 R CA 0.378 56.274 56.100 -0.339 0.000 1.061 380 R CB 0.362 30.651 30.300 -0.018 0.000 1.610 380 R HN 0.669 nan 8.270 nan 0.000 0.548 381 R N 0.727 120.935 120.500 -0.486 0.000 2.221 381 R HA 0.575 4.912 4.340 -0.005 0.000 0.327 381 R C 0.476 176.471 176.300 -0.509 0.000 1.033 381 R CA 0.159 56.010 56.100 -0.414 0.000 0.887 381 R CB 1.216 31.334 30.300 -0.304 0.000 1.057 381 R HN 0.162 nan 8.270 nan 0.000 0.455 382 G N 1.713 110.177 108.800 -0.560 0.000 2.570 382 G HA2 0.232 4.189 3.960 -0.005 0.000 0.276 382 G HA3 0.232 4.189 3.960 -0.005 0.000 0.276 382 G C 0.987 175.673 174.900 -0.357 0.000 1.346 382 G CA -0.237 44.519 45.100 -0.573 0.000 1.034 382 G HN 0.774 nan 8.290 nan 0.000 0.512 383 A N 0.257 122.873 122.820 -0.341 0.000 1.870 383 A HA -0.085 4.232 4.320 -0.005 0.000 0.219 383 A C 1.197 178.537 177.584 -0.407 0.000 1.224 383 A CA 2.578 54.326 52.037 -0.482 0.000 0.650 383 A CB -0.902 17.416 19.000 -1.137 0.000 0.836 383 A HN 1.290 nan 8.150 nan 0.000 0.454 384 N N -4.238 114.196 118.700 -0.443 0.000 2.494 384 N HA 0.451 5.188 4.740 -0.005 0.000 0.270 384 N C -2.781 172.652 175.510 -0.129 0.000 1.285 384 N CA -1.748 51.082 53.050 -0.367 0.000 0.812 384 N CB 0.704 38.839 38.487 -0.586 0.000 1.557 384 N HN -0.191 nan 8.380 nan 0.000 0.487 385 P HA -0.159 nan 4.420 nan 0.000 0.218 385 P C 1.290 178.672 177.300 0.136 0.000 1.150 385 P CA 2.428 65.512 63.100 -0.026 0.000 0.841 385 P CB -0.076 31.620 31.700 -0.007 0.000 0.784 386 G N -1.190 107.736 108.800 0.210 0.000 2.459 386 G HA2 -0.276 3.681 3.960 -0.005 0.000 0.217 386 G HA3 -0.276 3.681 3.960 -0.005 0.000 0.217 386 G C 1.204 176.232 174.900 0.213 0.000 1.183 386 G CA 0.577 45.803 45.100 0.210 0.000 0.776 386 G HN 0.136 nan 8.290 nan 0.000 0.552 387 F N 0.626 120.611 119.950 0.058 0.000 2.120 387 F HA -0.111 4.413 4.527 -0.005 0.000 0.300 387 F C 2.575 178.503 175.800 0.214 0.000 1.095 387 F CA 1.341 59.437 58.000 0.160 0.000 1.249 387 F CB -0.778 38.388 39.000 0.277 0.000 0.995 387 F HN 0.175 nan 8.300 nan 0.000 0.480 388 H N 0.500 119.813 119.070 0.405 0.000 2.293 388 H HA -0.110 4.443 4.556 -0.005 0.000 0.300 388 H C 2.051 177.446 175.328 0.113 0.000 1.082 388 H CA 1.760 58.009 56.048 0.335 0.000 1.308 388 H CB -0.056 29.834 29.762 0.213 0.000 1.375 388 H HN 0.168 nan 8.280 nan 0.000 0.495 389 E N 0.209 120.581 120.200 0.287 0.000 2.338 389 E HA -0.051 4.296 4.350 -0.005 0.000 0.197 389 E C 2.119 178.770 176.600 0.085 0.000 1.007 389 E CA 0.658 57.194 56.400 0.227 0.000 0.849 389 E CB -0.147 29.697 29.700 0.240 0.000 0.774 389 E HN 0.464 nan 8.360 nan 0.000 0.506 390 A N 1.466 124.276 122.820 -0.016 0.000 1.855 390 A HA -0.088 4.229 4.320 -0.005 0.000 0.213 390 A C 2.068 179.570 177.584 -0.137 0.000 1.195 390 A CA 0.548 52.481 52.037 -0.174 0.000 0.610 390 A CB -0.328 18.425 19.000 -0.412 0.000 0.837 390 A HN 0.100 nan 8.150 nan 0.000 0.444 391 I N 0.562 121.101 120.570 -0.051 0.000 2.188 391 I HA -0.339 3.828 4.170 -0.005 0.000 0.246 391 I C 2.464 178.530 176.117 -0.085 0.000 1.033 391 I CA 2.022 63.289 61.300 -0.055 0.000 1.307 391 I CB -2.030 35.900 38.000 -0.117 0.000 1.005 391 I HN 0.371 nan 8.210 nan 0.000 0.421 392 G N -0.648 108.078 108.800 -0.123 0.000 2.494 392 G HA2 -0.152 3.805 3.960 -0.005 0.000 0.216 392 G HA3 -0.152 3.805 3.960 -0.005 0.000 0.216 392 G C 1.254 176.083 174.900 -0.119 0.000 1.140 392 G CA 0.570 45.637 45.100 -0.055 0.000 0.801 392 G HN 0.333 nan 8.290 nan 0.000 0.536 393 D N 0.199 120.502 120.400 -0.161 0.000 2.117 393 D HA -0.054 4.583 4.640 -0.005 0.000 0.198 393 D C 2.730 178.771 176.300 -0.431 0.000 0.982 393 D CA 0.437 54.254 54.000 -0.304 0.000 0.828 393 D CB -0.086 40.482 40.800 -0.386 0.000 0.967 393 D HN 0.126 nan 8.370 nan 0.000 0.464 394 V N 0.626 120.322 119.914 -0.363 0.000 2.215 394 V HA -0.289 3.828 4.120 -0.005 0.000 0.249 394 V C 2.332 178.188 176.094 -0.397 0.000 1.054 394 V CA 1.518 63.606 62.300 -0.353 0.000 1.012 394 V CB -0.649 31.104 31.823 -0.117 0.000 0.639 394 V HN 0.188 nan 8.190 nan 0.000 0.448 395 L N 0.368 121.378 121.223 -0.354 0.000 2.263 395 L HA -0.172 4.165 4.340 -0.005 0.000 0.216 395 L C 2.474 178.883 176.870 -0.769 0.000 1.111 395 L CA 2.027 56.546 54.840 -0.536 0.000 0.773 395 L CB -1.174 40.518 42.059 -0.611 0.000 0.906 395 L HN 0.346 nan 8.230 nan 0.000 0.439 396 A N -0.699 121.762 122.820 -0.599 0.000 1.930 396 A HA -0.117 4.200 4.320 -0.005 0.000 0.217 396 A C 2.303 179.532 177.584 -0.591 0.000 1.175 396 A CA 1.226 52.882 52.037 -0.635 0.000 0.627 396 A CB -0.608 18.112 19.000 -0.467 0.000 0.815 396 A HN 0.353 nan 8.150 nan 0.000 0.443 397 L N -0.159 120.701 121.223 -0.605 0.000 1.990 397 L HA -0.246 4.091 4.340 -0.005 0.000 0.213 397 L C 2.872 179.485 176.870 -0.428 0.000 1.072 397 L CA 1.838 56.319 54.840 -0.597 0.000 0.755 397 L CB -0.538 40.891 42.059 -1.051 0.000 0.889 397 L HN 0.359 nan 8.230 nan 0.000 0.432 398 S N -0.773 114.654 115.700 -0.455 0.000 2.399 398 S HA -0.127 4.340 4.470 -0.005 0.000 0.231 398 S C 1.947 176.215 174.600 -0.554 0.000 1.022 398 S CA 1.207 59.211 58.200 -0.327 0.000 0.983 398 S CB -0.212 62.895 63.200 -0.155 0.000 0.803 398 S HN 0.209 nan 8.310 nan 0.000 0.480 399 V N 1.699 121.160 119.914 -0.755 0.000 2.379 399 V HA -0.102 4.015 4.120 -0.005 0.000 0.245 399 V C 2.302 178.242 176.094 -0.257 0.000 1.044 399 V CA 1.659 63.550 62.300 -0.681 0.000 1.036 399 V CB -0.975 30.387 31.823 -0.769 0.000 0.664 399 V HN 0.417 nan 8.190 nan 0.000 0.453 400 S N 0.166 115.723 115.700 -0.238 0.000 2.419 400 S HA -0.116 4.351 4.470 -0.005 0.000 0.233 400 S C 1.287 175.890 174.600 0.006 0.000 1.016 400 S CA 1.186 59.352 58.200 -0.056 0.000 0.974 400 S CB -0.637 62.569 63.200 0.011 0.000 0.786 400 S HN 0.856 nan 8.310 nan 0.000 0.492 401 T N 1.416 115.919 114.554 -0.086 0.000 2.866 401 T HA 0.059 4.406 4.350 -0.005 0.000 0.293 401 T C -1.883 172.698 174.700 -0.198 0.000 1.005 401 T CA -1.139 60.781 62.100 -0.299 0.000 1.162 401 T CB 0.526 69.280 68.868 -0.190 0.000 0.968 401 T HN -0.001 nan 8.240 nan 0.000 0.530 402 P HA -0.067 nan 4.420 nan 0.000 0.216 402 P C 1.795 179.056 177.300 -0.066 0.000 1.153 402 P CA 1.974 64.987 63.100 -0.146 0.000 0.858 402 P CB -0.170 31.422 31.700 -0.181 0.000 0.789 403 E N -0.512 119.625 120.200 -0.106 0.000 2.047 403 E HA -0.275 4.072 4.350 -0.005 0.000 0.191 403 E C 1.999 178.605 176.600 0.010 0.000 0.987 403 E CA 1.811 58.180 56.400 -0.052 0.000 0.799 403 E CB -2.032 27.620 29.700 -0.080 0.000 0.752 403 E HN 0.411 nan 8.360 nan 0.000 0.449 404 H N 0.599 119.622 119.070 -0.078 0.000 2.352 404 H HA -0.001 4.552 4.556 -0.005 0.000 0.299 404 H C 2.136 177.439 175.328 -0.041 0.000 1.097 404 H CA 1.968 57.979 56.048 -0.061 0.000 1.311 404 H CB -0.262 29.441 29.762 -0.098 0.000 1.377 404 H HN 0.335 nan 8.280 nan 0.000 0.504 405 L N -0.940 120.278 121.223 -0.008 0.000 2.083 405 L HA -0.188 4.149 4.340 -0.005 0.000 0.209 405 L C 2.477 179.324 176.870 -0.038 0.000 1.083 405 L CA 1.812 56.629 54.840 -0.038 0.000 0.752 405 L CB -0.794 41.259 42.059 -0.010 0.000 0.899 405 L HN 0.444 nan 8.230 nan 0.000 0.433 406 H N 0.935 119.955 119.070 -0.084 0.000 2.387 406 H HA -0.148 4.405 4.556 -0.005 0.000 0.299 406 H C 2.323 177.610 175.328 -0.067 0.000 1.090 406 H CA 2.269 58.283 56.048 -0.058 0.000 1.332 406 H CB 0.169 29.904 29.762 -0.044 0.000 1.386 406 H HN 0.202 nan 8.280 nan 0.000 0.516 407 K N 1.532 121.983 120.400 0.084 0.000 2.280 407 K HA -0.016 4.301 4.320 -0.005 0.000 0.202 407 K C 1.853 178.412 176.600 -0.067 0.000 1.047 407 K CA 1.521 57.820 56.287 0.020 0.000 0.942 407 K CB -0.790 31.657 32.500 -0.088 0.000 0.739 407 K HN 0.764 nan 8.250 nan 0.000 0.457 408 I N -4.306 116.188 120.570 -0.126 0.000 4.050 408 I HA 0.419 4.586 4.170 -0.005 0.000 0.327 408 I C 0.959 177.082 176.117 0.009 0.000 1.473 408 I CA 0.935 62.197 61.300 -0.063 0.000 1.124 408 I CB 0.402 38.336 38.000 -0.111 0.000 1.129 408 I HN 0.319 nan 8.210 nan 0.000 0.428 409 G N 1.249 110.016 108.800 -0.054 0.000 2.179 409 G HA2 -0.250 3.707 3.960 -0.005 0.000 0.220 409 G HA3 -0.250 3.707 3.960 -0.005 0.000 0.220 409 G C 0.534 175.408 174.900 -0.043 0.000 0.990 409 G CA 0.316 45.392 45.100 -0.040 0.000 0.646 409 G HN 0.795 nan 8.290 nan 0.000 0.517 410 L N -0.266 120.921 121.223 -0.060 0.000 2.766 410 L HA 0.828 5.165 4.340 -0.005 0.000 0.242 410 L C 0.967 177.795 176.870 -0.070 0.000 1.136 410 L CA 0.498 55.289 54.840 -0.083 0.000 0.933 410 L CB 0.173 42.157 42.059 -0.125 0.000 1.241 410 L HN 0.296 nan 8.230 nan 0.000 0.522 411 L N 1.123 122.309 121.223 -0.062 0.000 2.408 411 L HA 0.386 4.723 4.340 -0.005 0.000 0.257 411 L C 1.588 178.450 176.870 -0.013 0.000 1.053 411 L CA 0.312 55.148 54.840 -0.007 0.000 0.922 411 L CB 0.608 42.692 42.059 0.042 0.000 1.261 411 L HN 0.546 nan 8.230 nan 0.000 0.458 412 D N 1.914 122.297 120.400 -0.029 0.000 2.154 412 D HA -0.205 4.432 4.640 -0.005 0.000 0.190 412 D C 1.237 177.600 176.300 0.105 0.000 1.003 412 D CA 2.710 56.687 54.000 -0.039 0.000 0.849 412 D CB -0.025 40.774 40.800 -0.002 0.000 0.942 412 D HN 0.572 nan 8.370 nan 0.000 0.446 413 R N -2.075 118.534 120.500 0.181 0.000 3.212 413 R HA 0.937 5.274 4.340 -0.005 0.000 0.240 413 R C -0.253 176.121 176.300 0.123 0.000 1.470 413 R CA 0.348 56.554 56.100 0.177 0.000 1.041 413 R CB 0.528 30.879 30.300 0.085 0.000 1.494 413 R HN 1.670 nan 8.270 nan 0.000 0.502 414 V N -1.297 118.640 119.914 0.038 0.000 2.777 414 V HA 0.873 4.990 4.120 -0.005 0.000 0.306 414 V C -0.121 175.964 176.094 -0.015 0.000 1.112 414 V CA -0.049 62.239 62.300 -0.020 0.000 0.917 414 V CB 1.764 33.533 31.823 -0.090 0.000 1.018 414 V HN 1.717 nan 8.190 nan 0.000 0.426 415 T N 1.225 115.768 114.554 -0.018 0.000 3.186 415 T HA 0.680 5.027 4.350 -0.005 0.000 0.320 415 T C 0.155 174.837 174.700 -0.029 0.000 0.955 415 T CA 0.225 62.312 62.100 -0.022 0.000 1.030 415 T CB 0.219 69.080 68.868 -0.011 0.000 1.013 415 T HN 1.911 nan 8.240 nan 0.000 0.454 416 N N 2.588 121.265 118.700 -0.039 0.000 2.878 416 N HA 0.456 5.193 4.740 -0.005 0.000 0.282 416 N C 0.357 175.848 175.510 -0.032 0.000 1.284 416 N CA 0.215 53.240 53.050 -0.041 0.000 1.053 416 N CB -0.496 37.961 38.487 -0.050 0.000 1.382 416 N HN 0.950 nan 8.380 nan 0.000 0.529 417 D N -2.941 117.441 120.400 -0.030 0.000 2.595 417 D HA 0.364 5.001 4.640 -0.005 0.000 0.268 417 D C 1.589 177.868 176.300 -0.035 0.000 1.181 417 D CA 0.396 54.373 54.000 -0.039 0.000 1.085 417 D CB 0.436 41.202 40.800 -0.057 0.000 1.186 417 D HN 0.035 nan 8.370 nan 0.000 0.621 418 T N -2.619 111.895 114.554 -0.066 0.000 2.755 418 T HA -0.049 4.298 4.350 -0.005 0.000 0.251 418 T C 1.597 176.223 174.700 -0.123 0.000 1.044 418 T CA 0.743 62.801 62.100 -0.070 0.000 1.154 418 T CB -0.901 67.919 68.868 -0.080 0.000 0.866 418 T HN 0.472 nan 8.240 nan 0.000 0.416 419 E N 1.345 121.374 120.200 -0.285 0.000 2.086 419 E HA -0.191 4.156 4.350 -0.005 0.000 0.205 419 E C 2.584 179.153 176.600 -0.052 0.000 1.027 419 E CA 1.829 57.942 56.400 -0.478 0.000 0.830 419 E CB -0.346 28.956 29.700 -0.663 0.000 0.751 419 E HN 0.476 nan 8.360 nan 0.000 0.456 420 S N 0.459 116.149 115.700 -0.016 0.000 2.382 420 S HA -0.178 4.289 4.470 -0.005 0.000 0.228 420 S C 1.620 176.289 174.600 0.116 0.000 1.027 420 S CA 1.283 59.528 58.200 0.075 0.000 0.991 420 S CB -0.254 62.971 63.200 0.043 0.000 0.823 420 S HN 0.277 nan 8.310 nan 0.000 0.469 421 D N 1.352 121.801 120.400 0.081 0.000 2.123 421 D HA -0.092 4.545 4.640 -0.005 0.000 0.196 421 D C 1.793 178.165 176.300 0.120 0.000 0.992 421 D CA 0.886 54.972 54.000 0.143 0.000 0.833 421 D CB -0.163 40.710 40.800 0.122 0.000 0.954 421 D HN 0.171 nan 8.370 nan 0.000 0.455 422 I N 0.866 121.455 120.570 0.031 0.000 2.142 422 I HA -0.242 3.925 4.170 -0.005 0.000 0.240 422 I C 2.088 178.177 176.117 -0.047 0.000 1.078 422 I CA 1.013 62.258 61.300 -0.091 0.000 1.343 422 I CB -1.216 36.666 38.000 -0.197 0.000 1.046 422 I HN 0.179 nan 8.210 nan 0.000 0.405 423 N N 0.546 119.303 118.700 0.095 0.000 2.021 423 N HA -0.290 4.447 4.740 -0.005 0.000 0.198 423 N C 1.951 177.587 175.510 0.211 0.000 1.041 423 N CA 1.856 55.019 53.050 0.189 0.000 0.862 423 N CB -0.874 37.786 38.487 0.289 0.000 1.048 423 N HN 0.362 nan 8.380 nan 0.000 0.427 424 Y N 1.976 122.326 120.300 0.084 0.000 2.040 424 Y HA -0.173 4.374 4.550 -0.005 0.000 0.275 424 Y C 2.479 178.413 175.900 0.056 0.000 1.171 424 Y CA 1.491 59.617 58.100 0.044 0.000 1.123 424 Y CB -0.853 37.640 38.460 0.054 0.000 0.963 424 Y HN 0.033 nan 8.280 nan 0.000 0.493 425 L N -0.524 120.607 121.223 -0.152 0.000 2.129 425 L HA -0.240 4.097 4.340 -0.005 0.000 0.212 425 L C 2.497 179.344 176.870 -0.038 0.000 1.087 425 L CA 1.496 56.212 54.840 -0.206 0.000 0.757 425 L CB -0.657 41.311 42.059 -0.151 0.000 0.896 425 L HN 0.412 nan 8.230 nan 0.000 0.434 426 L N -0.127 121.081 121.223 -0.025 0.000 2.072 426 L HA -0.202 4.135 4.340 -0.005 0.000 0.205 426 L C 2.557 179.481 176.870 0.089 0.000 1.079 426 L CA 1.716 56.578 54.840 0.038 0.000 0.752 426 L CB -0.491 41.590 42.059 0.037 0.000 0.906 426 L HN 0.069 nan 8.230 nan 0.000 0.436 427 K N -0.883 119.542 120.400 0.041 0.000 2.001 427 K HA -0.216 4.101 4.320 -0.005 0.000 0.214 427 K C 2.053 178.610 176.600 -0.071 0.000 1.050 427 K CA 2.064 58.289 56.287 -0.103 0.000 0.934 427 K CB -0.171 32.048 32.500 -0.468 0.000 0.718 427 K HN 0.277 nan 8.250 nan 0.000 0.443 428 M N 0.126 119.643 119.600 -0.139 0.000 2.267 428 M HA -0.145 4.332 4.480 -0.005 0.000 0.263 428 M C 2.241 178.665 176.300 0.207 0.000 1.063 428 M CA 1.351 56.644 55.300 -0.012 0.000 1.090 428 M CB -0.940 31.601 32.600 -0.099 0.000 1.392 428 M HN 0.251 nan 8.290 nan 0.000 0.422 429 A N 0.113 123.040 122.820 0.178 0.000 1.929 429 A HA -0.055 4.262 4.320 -0.005 0.000 0.216 429 A C 2.246 179.794 177.584 -0.060 0.000 1.176 429 A CA 0.891 52.914 52.037 -0.023 0.000 0.628 429 A CB -0.700 18.252 19.000 -0.080 0.000 0.816 429 A HN 0.460 nan 8.150 nan 0.000 0.444 430 L N -0.818 120.419 121.223 0.023 0.000 2.191 430 L HA -0.181 4.156 4.340 -0.005 0.000 0.212 430 L C 2.590 179.457 176.870 -0.005 0.000 1.103 430 L CA 1.810 56.668 54.840 0.029 0.000 0.769 430 L CB -0.316 41.860 42.059 0.196 0.000 0.908 430 L HN 0.644 nan 8.230 nan 0.000 0.438 431 E N -0.098 120.131 120.200 0.047 0.000 2.057 431 E HA -0.128 4.219 4.350 -0.005 0.000 0.190 431 E C 2.011 178.725 176.600 0.190 0.000 0.969 431 E CA 0.499 56.953 56.400 0.089 0.000 0.812 431 E CB 0.369 30.096 29.700 0.046 0.000 0.777 431 E HN 0.207 nan 8.360 nan 0.000 0.455 432 K N 0.427 120.952 120.400 0.207 0.000 2.168 432 K HA 0.048 4.365 4.320 -0.005 0.000 0.201 432 K C 2.185 178.942 176.600 0.262 0.000 1.049 432 K CA 0.290 56.809 56.287 0.387 0.000 0.974 432 K CB 0.026 32.760 32.500 0.390 0.000 0.792 432 K HN 0.220 nan 8.250 nan 0.000 0.463 433 I N 1.694 122.242 120.570 -0.037 0.000 2.163 433 I HA -0.120 4.047 4.170 -0.005 0.000 0.240 433 I C 2.401 178.488 176.117 -0.050 0.000 1.081 433 I CA 1.131 62.352 61.300 -0.133 0.000 1.353 433 I CB -1.524 36.283 38.000 -0.322 0.000 1.054 433 I HN -0.018 nan 8.210 nan 0.000 0.407 434 A N 0.167 122.856 122.820 -0.218 0.000 2.076 434 A HA -0.256 4.061 4.320 -0.005 0.000 0.220 434 A C 2.252 179.693 177.584 -0.238 0.000 1.160 434 A CA 1.407 53.157 52.037 -0.479 0.000 0.653 434 A CB -0.985 17.136 19.000 -1.465 0.000 0.801 434 A HN 0.422 nan 8.150 nan 0.000 0.455 435 F N 0.271 120.109 119.950 -0.187 0.000 2.219 435 F HA 0.019 4.543 4.527 -0.005 0.000 0.294 435 F C 1.836 177.584 175.800 -0.086 0.000 1.086 435 F CA 0.986 58.905 58.000 -0.136 0.000 1.330 435 F CB -0.209 38.630 39.000 -0.269 0.000 1.047 435 F HN 0.128 nan 8.300 nan 0.000 0.495 436 L N 1.262 122.515 121.223 0.049 0.000 2.040 436 L HA -0.298 4.039 4.340 -0.005 0.000 0.228 436 L C -0.260 176.685 176.870 0.124 0.000 1.092 436 L CA 2.285 57.231 54.840 0.177 0.000 0.805 436 L CB -2.772 39.425 42.059 0.229 0.000 0.905 436 L HN 0.179 nan 8.230 nan 0.000 0.443 437 P HA -0.269 nan 4.420 nan 0.000 0.213 437 P C 1.694 178.828 177.300 -0.276 0.000 1.170 437 P CA 1.784 64.802 63.100 -0.136 0.000 0.902 437 P CB -0.294 31.182 31.700 -0.373 0.000 0.789 438 F N 1.594 121.249 119.950 -0.492 0.000 2.027 438 F HA -0.176 4.348 4.527 -0.005 0.000 0.297 438 F C 2.573 178.021 175.800 -0.587 0.000 1.129 438 F CA 2.465 60.119 58.000 -0.576 0.000 1.195 438 F CB -1.482 37.151 39.000 -0.611 0.000 0.960 438 F HN -0.048 nan 8.300 nan 0.000 0.485 439 G N -1.630 106.738 108.800 -0.721 0.000 2.545 439 G HA2 -0.394 3.563 3.960 -0.005 0.000 0.222 439 G HA3 -0.394 3.563 3.960 -0.005 0.000 0.222 439 G C 1.591 176.345 174.900 -0.243 0.000 1.126 439 G CA 1.303 46.205 45.100 -0.331 0.000 0.754 439 G HN 0.537 nan 8.290 nan 0.000 0.583 440 Y N 0.933 120.873 120.300 -0.601 0.000 2.153 440 Y HA 0.063 4.610 4.550 -0.005 0.000 0.289 440 Y C 2.567 177.889 175.900 -0.964 0.000 1.127 440 Y CA 1.434 58.919 58.100 -1.026 0.000 1.131 440 Y CB -0.496 37.119 38.460 -1.408 0.000 0.995 440 Y HN 0.150 nan 8.280 nan 0.000 0.505 441 L N -0.721 119.917 121.223 -0.974 0.000 1.990 441 L HA -0.229 4.108 4.340 -0.005 0.000 0.213 441 L C 2.084 178.474 176.870 -0.800 0.000 1.072 441 L CA 2.056 56.319 54.840 -0.962 0.000 0.755 441 L CB -0.910 40.669 42.059 -0.800 0.000 0.889 441 L HN 0.156 nan 8.230 nan 0.000 0.432 442 V N 0.711 120.108 119.914 -0.862 0.000 2.220 442 V HA -0.376 3.741 4.120 -0.005 0.000 0.250 442 V C 2.111 177.972 176.094 -0.388 0.000 1.056 442 V CA 2.497 64.406 62.300 -0.650 0.000 1.016 442 V CB -0.818 30.389 31.823 -1.026 0.000 0.639 442 V HN 0.545 nan 8.190 nan 0.000 0.446 443 D N -1.380 118.692 120.400 -0.545 0.000 2.371 443 D HA -0.080 4.557 4.640 -0.005 0.000 0.221 443 D C 2.292 177.865 176.300 -1.211 0.000 0.986 443 D CA 0.307 53.854 54.000 -0.755 0.000 0.899 443 D CB -0.065 40.251 40.800 -0.808 0.000 0.902 443 D HN 0.369 nan 8.370 nan 0.000 0.530 444 Q N -1.084 118.147 119.800 -0.949 0.000 2.046 444 Q HA -0.128 4.209 4.340 -0.005 0.000 0.200 444 Q C 1.954 177.762 176.000 -0.320 0.000 0.975 444 Q CA 0.853 56.213 55.803 -0.739 0.000 0.836 444 Q CB -0.575 27.730 28.738 -0.721 0.000 0.896 444 Q HN 0.491 nan 8.270 nan 0.000 0.428 445 W N 1.888 122.964 121.300 -0.374 0.000 2.355 445 W HA -0.141 4.516 4.660 -0.006 0.000 0.309 445 W C 2.219 178.646 176.519 -0.154 0.000 1.206 445 W CA 1.527 58.774 57.345 -0.163 0.000 1.284 445 W CB -0.149 29.286 29.460 -0.041 0.000 1.145 445 W HN 0.003 nan 8.180 nan 0.000 0.502 446 R N -0.686 119.669 120.500 -0.242 0.000 2.073 446 R HA -0.199 4.138 4.340 -0.005 0.000 0.234 446 R C 2.050 178.200 176.300 -0.251 0.000 1.134 446 R CA 1.975 57.804 56.100 -0.452 0.000 0.952 446 R CB -1.223 29.018 30.300 -0.098 0.000 0.850 446 R HN 0.233 nan 8.270 nan 0.000 0.433 447 W N -0.126 121.122 121.300 -0.087 0.000 2.341 447 W HA -0.066 4.591 4.660 -0.005 0.000 0.283 447 W C 2.052 178.519 176.519 -0.086 0.000 1.215 447 W CA 1.201 58.534 57.345 -0.021 0.000 1.211 447 W CB -1.108 28.338 29.460 -0.022 0.000 1.131 447 W HN 0.270 nan 8.180 nan 0.000 0.552 448 G N -0.644 108.160 108.800 0.006 0.000 2.494 448 G HA2 -0.011 3.946 3.960 -0.005 0.000 0.216 448 G HA3 -0.011 3.946 3.960 -0.005 0.000 0.216 448 G C 1.570 176.373 174.900 -0.161 0.000 1.140 448 G CA 0.777 45.840 45.100 -0.062 0.000 0.801 448 G HN 0.113 nan 8.290 nan 0.000 0.536 449 V N 0.229 119.904 119.914 -0.400 0.000 2.346 449 V HA 0.009 4.126 4.120 -0.005 0.000 0.244 449 V C 2.357 178.351 176.094 -0.166 0.000 1.037 449 V CA 1.148 63.193 62.300 -0.424 0.000 1.029 449 V CB -0.644 30.637 31.823 -0.903 0.000 0.663 449 V HN 0.400 nan 8.190 nan 0.000 0.454 450 F N 1.011 120.882 119.950 -0.131 0.000 2.269 450 F HA -0.173 4.351 4.527 -0.005 0.000 0.301 450 F C 2.546 178.305 175.800 -0.068 0.000 1.082 450 F CA 1.199 59.137 58.000 -0.104 0.000 1.360 450 F CB -0.118 38.779 39.000 -0.171 0.000 1.041 450 F HN 0.336 nan 8.300 nan 0.000 0.512 451 S N -0.967 114.811 115.700 0.131 0.000 2.517 451 S HA 0.310 4.777 4.470 -0.005 0.000 0.214 451 S C 1.625 176.257 174.600 0.054 0.000 0.991 451 S CA 0.512 58.758 58.200 0.076 0.000 0.906 451 S CB 0.592 63.829 63.200 0.063 0.000 0.789 451 S HN 0.493 nan 8.310 nan 0.000 0.513 452 G N 1.809 110.639 108.800 0.049 0.000 2.176 452 G HA2 -0.290 3.667 3.960 -0.005 0.000 0.232 452 G HA3 -0.290 3.667 3.960 -0.005 0.000 0.232 452 G C 0.890 175.817 174.900 0.045 0.000 0.986 452 G CA 0.338 45.467 45.100 0.048 0.000 0.643 452 G HN 0.493 nan 8.290 nan 0.000 0.522 453 R N 0.365 120.886 120.500 0.034 0.000 2.081 453 R HA -0.013 4.324 4.340 -0.005 0.000 0.235 453 R C 0.227 176.562 176.300 0.058 0.000 1.131 453 R CA 1.853 57.976 56.100 0.039 0.000 0.960 453 R CB -0.203 30.115 30.300 0.031 0.000 0.856 453 R HN 0.342 nan 8.270 nan 0.000 0.436 454 T N 4.229 118.808 114.554 0.041 0.000 3.154 454 T HA 0.327 4.674 4.350 -0.005 0.000 0.381 454 T C -2.510 172.315 174.700 0.208 0.000 1.368 454 T CA -1.361 60.806 62.100 0.111 0.000 1.155 454 T CB 1.861 70.737 68.868 0.013 0.000 1.120 454 T HN 0.245 nan 8.240 nan 0.000 0.570 455 P HA 0.245 nan 4.420 nan 0.000 0.274 455 P C -2.302 175.030 177.300 0.053 0.000 1.256 455 P CA -1.535 61.646 63.100 0.135 0.000 0.795 455 P CB 0.724 32.452 31.700 0.047 0.000 1.038 456 P HA -0.136 nan 4.420 nan 0.000 0.223 456 P C 1.717 178.753 177.300 -0.440 0.000 1.144 456 P CA 1.482 63.853 63.100 -1.215 0.000 0.783 456 P CB -0.254 30.922 31.700 -0.874 0.000 0.771 457 S N -0.756 114.849 115.700 -0.158 0.000 2.507 457 S HA -0.049 4.418 4.470 -0.005 0.000 0.235 457 S C 1.265 175.905 174.600 0.067 0.000 0.988 457 S CA 0.654 58.828 58.200 -0.044 0.000 0.944 457 S CB -0.475 62.704 63.200 -0.035 0.000 0.762 457 S HN 0.107 nan 8.310 nan 0.000 0.526 458 R N -1.088 119.533 120.500 0.203 0.000 2.582 458 R HA 0.259 4.596 4.340 -0.005 0.000 0.453 458 R C 0.448 177.139 176.300 0.652 0.000 0.969 458 R CA -0.243 56.100 56.100 0.405 0.000 1.113 458 R CB -0.248 30.293 30.300 0.403 0.000 1.507 458 R HN 0.442 nan 8.270 nan 0.000 0.587 459 Y N 0.666 121.230 120.300 0.439 0.000 2.128 459 Y HA -0.274 4.273 4.550 -0.004 0.000 0.284 459 Y C 2.078 178.370 175.900 0.653 0.000 1.154 459 Y CA 1.132 59.616 58.100 0.639 0.000 1.149 459 Y CB 0.143 38.979 38.460 0.627 0.000 0.976 459 Y HN 0.164 nan 8.280 nan 0.000 0.505 460 N N -0.257 118.871 118.700 0.714 0.000 2.333 460 N HA -0.129 4.608 4.740 -0.005 0.000 0.178 460 N C 1.435 177.382 175.510 0.729 0.000 1.018 460 N CA 0.503 53.941 53.050 0.645 0.000 0.882 460 N CB -0.400 38.448 38.487 0.603 0.000 0.984 460 N HN 0.257 nan 8.380 nan 0.000 0.434 461 F N 0.840 121.088 119.950 0.497 0.000 2.234 461 F HA -0.065 4.459 4.527 -0.005 0.000 0.299 461 F C 1.313 177.393 175.800 0.468 0.000 1.087 461 F CA 1.260 59.522 58.000 0.437 0.000 1.340 461 F CB 0.025 39.212 39.000 0.311 0.000 1.031 461 F HN -0.033 nan 8.300 nan 0.000 0.500 462 D N -0.629 120.090 120.400 0.533 0.000 2.333 462 D HA -0.134 4.503 4.640 -0.005 0.000 0.208 462 D C 1.874 178.476 176.300 0.504 0.000 0.984 462 D CA 0.500 54.746 54.000 0.410 0.000 0.873 462 D CB -0.536 40.556 40.800 0.486 0.000 0.935 462 D HN 0.558 nan 8.370 nan 0.000 0.521 463 W N -0.304 121.128 121.300 0.219 0.000 2.441 463 W HA -0.146 4.511 4.660 -0.004 0.000 0.302 463 W C 0.967 177.324 176.519 -0.270 0.000 1.191 463 W CA 0.434 57.639 57.345 -0.233 0.000 1.327 463 W CB -0.478 28.617 29.460 -0.607 0.000 1.128 463 W HN -0.001 nan 8.180 nan 0.000 0.522 464 W N -0.258 121.134 121.300 0.153 0.000 2.800 464 W HA -0.116 4.540 4.660 -0.006 0.000 0.249 464 W C 2.216 178.706 176.519 -0.048 0.000 1.294 464 W CA 0.934 58.280 57.345 0.001 0.000 1.402 464 W CB -1.000 28.540 29.460 0.134 0.000 1.126 464 W HN -0.020 nan 8.180 nan 0.000 0.652 465 Y N 0.643 120.961 120.300 0.029 0.000 2.133 465 Y HA -0.208 4.339 4.550 -0.005 0.000 0.287 465 Y C 2.080 177.973 175.900 -0.010 0.000 1.134 465 Y CA 1.868 59.939 58.100 -0.047 0.000 1.133 465 Y CB -0.736 37.624 38.460 -0.166 0.000 0.987 465 Y HN -0.175 nan 8.280 nan 0.000 0.502 466 L N -0.031 121.157 121.223 -0.058 0.000 2.046 466 L HA -0.227 4.110 4.340 -0.005 0.000 0.208 466 L C 2.721 179.482 176.870 -0.181 0.000 1.077 466 L CA 1.319 56.109 54.840 -0.082 0.000 0.747 466 L CB -0.626 41.398 42.059 -0.059 0.000 0.896 466 L HN 0.196 nan 8.230 nan 0.000 0.432 467 R N -0.355 119.891 120.500 -0.425 0.000 2.070 467 R HA -0.112 4.225 4.340 -0.005 0.000 0.233 467 R C 2.267 178.470 176.300 -0.161 0.000 1.137 467 R CA 1.932 57.776 56.100 -0.426 0.000 0.945 467 R CB -1.162 28.658 30.300 -0.800 0.000 0.845 467 R HN 0.333 nan 8.270 nan 0.000 0.430 468 T N 1.615 116.120 114.554 -0.082 0.000 2.622 468 T HA -0.196 4.151 4.350 -0.005 0.000 0.266 468 T C 1.839 176.545 174.700 0.009 0.000 1.047 468 T CA 1.885 63.943 62.100 -0.070 0.000 1.159 468 T CB -0.206 68.684 68.868 0.036 0.000 0.863 468 T HN 0.312 nan 8.240 nan 0.000 0.422 469 K N -0.471 119.883 120.400 -0.077 0.000 2.127 469 K HA -0.187 4.130 4.320 -0.005 0.000 0.208 469 K C 1.796 178.374 176.600 -0.037 0.000 1.047 469 K CA 1.710 57.926 56.287 -0.118 0.000 0.927 469 K CB -0.169 31.958 32.500 -0.622 0.000 0.716 469 K HN 0.472 nan 8.250 nan 0.000 0.450 470 Y N -0.625 119.726 120.300 0.084 0.000 2.464 470 Y HA 0.130 4.677 4.550 -0.005 0.000 0.288 470 Y C 2.099 178.154 175.900 0.259 0.000 1.133 470 Y CA 0.307 58.501 58.100 0.157 0.000 1.223 470 Y CB 0.379 38.794 38.460 -0.075 0.000 1.187 470 Y HN 0.019 nan 8.280 nan 0.000 0.539 471 Q N -0.458 119.482 119.800 0.232 0.000 2.402 471 Q HA 0.169 4.506 4.340 -0.005 0.000 0.206 471 Q C 0.987 177.017 176.000 0.050 0.000 0.919 471 Q CA 0.551 56.506 55.803 0.253 0.000 0.923 471 Q CB 0.486 29.304 28.738 0.133 0.000 1.048 471 Q HN 0.548 nan 8.270 nan 0.000 0.515 472 G N 2.506 110.921 108.800 -0.643 0.000 2.298 472 G HA2 -0.247 3.710 3.960 -0.005 0.000 0.287 472 G HA3 -0.247 3.710 3.960 -0.005 0.000 0.287 472 G C -0.024 174.468 174.900 -0.681 0.000 1.075 472 G CA 0.646 44.579 45.100 -1.946 0.000 0.960 472 G HN 0.446 nan 8.290 nan 0.000 0.502 473 I N -2.846 117.517 120.570 -0.346 0.000 2.828 473 I HA 0.879 5.046 4.170 -0.005 0.000 0.302 473 I C 0.448 176.549 176.117 -0.027 0.000 1.101 473 I CA -1.264 59.952 61.300 -0.141 0.000 1.031 473 I CB 2.134 40.106 38.000 -0.048 0.000 1.231 473 I HN 0.533 nan 8.210 nan 0.000 0.427 474 C N 2.033 121.295 119.300 -0.063 0.000 2.889 474 C HA 0.785 5.242 4.460 -0.005 0.000 0.307 474 C C -2.735 172.047 174.990 -0.346 0.000 1.251 474 C CA -2.056 56.866 59.018 -0.160 0.000 1.593 474 C CB 2.027 29.512 27.740 -0.425 0.000 2.104 474 C HN 0.714 nan 8.230 nan 0.000 0.476 475 P HA 0.242 nan 4.420 nan 0.000 0.276 475 P C -1.994 174.911 177.300 -0.658 0.000 1.235 475 P CA -0.710 61.814 63.100 -0.961 0.000 0.772 475 P CB 0.915 31.852 31.700 -1.271 0.000 0.871 476 P HA -0.080 nan 4.420 nan 0.000 0.223 476 P C 0.575 177.609 177.300 -0.444 0.000 1.151 476 P CA 1.118 63.845 63.100 -0.621 0.000 0.787 476 P CB 0.199 31.272 31.700 -1.045 0.000 0.788 477 V N -4.638 115.046 119.914 -0.384 0.000 3.074 477 V HA 0.563 4.680 4.120 -0.005 0.000 0.314 477 V C -0.019 175.919 176.094 -0.260 0.000 1.117 477 V CA -0.915 61.241 62.300 -0.239 0.000 1.014 477 V CB 0.980 32.734 31.823 -0.114 0.000 1.057 477 V HN -0.238 nan 8.190 nan 0.000 0.438 478 T N 3.261 117.684 114.554 -0.219 0.000 2.900 478 T HA 0.507 4.854 4.350 -0.005 0.000 0.307 478 T C -0.134 174.434 174.700 -0.220 0.000 1.065 478 T CA -0.268 61.686 62.100 -0.244 0.000 1.105 478 T CB 0.137 68.907 68.868 -0.164 0.000 0.979 478 T HN 0.791 nan 8.240 nan 0.000 0.544 479 R N 1.740 122.118 120.500 -0.204 0.000 2.836 479 R HA 0.608 4.945 4.340 -0.005 0.000 0.269 479 R C -0.754 175.645 176.300 0.164 0.000 1.010 479 R CA -1.017 54.996 56.100 -0.146 0.000 0.930 479 R CB 1.464 31.626 30.300 -0.230 0.000 1.218 479 R HN 0.856 nan 8.270 nan 0.000 0.473 480 N N -1.152 117.854 118.700 0.511 0.000 3.344 480 N HA 0.189 4.926 4.740 -0.005 0.000 0.296 480 N C -0.579 175.133 175.510 0.337 0.000 1.571 480 N CA -0.838 52.413 53.050 0.336 0.000 0.844 480 N CB 0.564 39.168 38.487 0.196 0.000 1.718 480 N HN 0.266 nan 8.380 nan 0.000 0.589 481 E N -0.342 119.980 120.200 0.203 0.000 2.303 481 E HA 0.043 4.390 4.350 -0.005 0.000 0.211 481 E C 0.130 176.760 176.600 0.050 0.000 1.223 481 E CA 0.202 56.702 56.400 0.166 0.000 1.344 481 E CB -0.572 29.202 29.700 0.123 0.000 1.299 481 E HN 0.698 nan 8.360 nan 0.000 0.441 482 T N -2.437 112.093 114.554 -0.039 0.000 3.054 482 T HA 0.069 4.416 4.350 -0.005 0.000 0.255 482 T C 0.268 174.844 174.700 -0.207 0.000 1.035 482 T CA -0.094 61.904 62.100 -0.169 0.000 0.941 482 T CB 0.103 68.809 68.868 -0.270 0.000 1.026 482 T HN 0.139 nan 8.240 nan 0.000 0.533 483 H N -0.379 118.781 119.070 0.150 0.000 2.595 483 H HA 0.601 5.155 4.556 -0.004 0.000 0.346 483 H C -1.457 174.058 175.328 0.312 0.000 1.181 483 H CA -0.954 55.203 56.048 0.183 0.000 1.242 483 H CB 1.277 31.152 29.762 0.188 0.000 1.652 483 H HN 0.120 nan 8.280 nan 0.000 0.548 484 F N 1.694 121.729 119.950 0.141 0.000 2.946 484 F HA 0.182 4.707 4.527 -0.004 0.000 0.375 484 F C -0.214 175.465 175.800 -0.202 0.000 1.320 484 F CA -0.967 57.016 58.000 -0.028 0.000 1.181 484 F CB 0.531 39.506 39.000 -0.041 0.000 2.051 484 F HN 0.580 nan 8.300 nan 0.000 0.622 485 D N 1.604 121.810 120.400 -0.324 0.000 2.269 485 D HA -0.054 4.583 4.640 -0.005 0.000 0.208 485 D C 2.122 177.754 176.300 -1.112 0.000 0.963 485 D CA 1.074 54.864 54.000 -0.349 0.000 0.864 485 D CB 0.283 41.253 40.800 0.284 0.000 0.936 485 D HN 0.511 nan 8.370 nan 0.000 0.505 486 A N 1.140 122.615 122.820 -2.242 0.000 1.972 486 A HA -0.023 4.294 4.320 -0.005 0.000 0.219 486 A C 2.361 178.879 177.584 -1.776 0.000 1.169 486 A CA 1.716 51.971 52.037 -2.968 0.000 0.635 486 A CB -0.899 15.933 19.000 -3.613 0.000 0.810 486 A HN 0.293 nan 8.150 nan 0.000 0.446 487 G N -0.999 106.720 108.800 -1.801 0.000 2.598 487 G HA2 0.162 4.119 3.960 -0.005 0.000 0.215 487 G HA3 0.162 4.119 3.960 -0.005 0.000 0.215 487 G C 1.270 175.931 174.900 -0.397 0.000 1.131 487 G CA 0.882 45.431 45.100 -0.918 0.000 0.785 487 G HN 0.767 nan 8.290 nan 0.000 0.539 488 A N -0.580 121.992 122.820 -0.413 0.000 2.238 488 A HA 0.360 4.677 4.320 -0.005 0.000 0.208 488 A C 1.179 179.052 177.584 0.483 0.000 1.177 488 A CA 0.339 52.299 52.037 -0.128 0.000 0.804 488 A CB -0.028 18.649 19.000 -0.539 0.000 0.823 488 A HN 0.180 nan 8.150 nan 0.000 0.482 489 K N -0.305 120.158 120.400 0.106 0.000 2.253 489 K HA 0.371 4.688 4.320 -0.005 0.000 0.277 489 K C 0.247 176.800 176.600 -0.078 0.000 1.053 489 K CA -1.185 55.032 56.287 -0.116 0.000 0.892 489 K CB -0.190 32.096 32.500 -0.358 0.000 1.102 489 K HN 0.157 nan 8.250 nan 0.000 0.469 490 F N 3.816 123.578 119.950 -0.314 0.000 2.127 490 F HA -0.369 4.155 4.527 -0.004 0.000 0.299 490 F C 0.880 176.300 175.800 -0.634 0.000 1.068 490 F CA 2.183 59.587 58.000 -0.993 0.000 1.263 490 F CB 0.053 38.412 39.000 -1.068 0.000 1.016 490 F HN 0.854 nan 8.300 nan 0.000 0.491 491 H N -1.250 117.766 119.070 -0.091 0.000 2.462 491 H HA -0.030 4.523 4.556 -0.005 0.000 0.292 491 H C 2.220 177.477 175.328 -0.118 0.000 1.049 491 H CA 1.335 57.396 56.048 0.021 0.000 1.334 491 H CB -0.527 29.406 29.762 0.285 0.000 1.404 491 H HN 0.246 nan 8.280 nan 0.000 0.544 492 V N 1.766 121.604 119.914 -0.127 0.000 2.323 492 V HA -0.116 4.001 4.120 -0.005 0.000 0.244 492 V C -0.447 175.576 176.094 -0.118 0.000 1.041 492 V CA 1.718 63.917 62.300 -0.168 0.000 1.025 492 V CB -1.013 30.525 31.823 -0.476 0.000 0.656 492 V HN 0.437 nan 8.190 nan 0.000 0.451 493 P HA -0.138 nan 4.420 nan 0.000 0.217 493 P C 0.804 177.937 177.300 -0.278 0.000 1.151 493 P CA 1.329 64.329 63.100 -0.167 0.000 0.828 493 P CB -0.200 31.404 31.700 -0.159 0.000 0.788 494 N N 0.143 118.564 118.700 -0.465 0.000 2.362 494 N HA 0.103 4.840 4.740 -0.005 0.000 0.211 494 N C -0.262 175.141 175.510 -0.179 0.000 1.170 494 N CA -0.134 52.665 53.050 -0.419 0.000 0.828 494 N CB 0.157 38.191 38.487 -0.754 0.000 1.034 494 N HN -0.174 nan 8.380 nan 0.000 0.475 495 V N 1.381 121.235 119.914 -0.100 0.000 5.827 495 V HA -0.233 3.884 4.120 -0.005 0.000 0.194 495 V C 0.115 176.337 176.094 0.213 0.000 0.697 495 V CA 1.081 63.459 62.300 0.130 0.000 0.531 495 V CB -2.003 29.868 31.823 0.080 0.000 0.266 495 V HN 0.290 nan 8.190 nan 0.000 0.447 496 T N 4.128 118.794 114.554 0.187 0.000 2.824 496 T HA 0.535 4.882 4.350 -0.005 0.000 0.282 496 T C -2.317 172.434 174.700 0.085 0.000 0.993 496 T CA -1.285 60.894 62.100 0.133 0.000 0.967 496 T CB 2.320 71.347 68.868 0.266 0.000 0.960 496 T HN 0.250 nan 8.240 nan 0.000 0.441 497 P HA 0.182 nan 4.420 nan 0.000 0.269 497 P C -0.590 176.778 177.300 0.113 0.000 1.209 497 P CA 0.025 62.883 63.100 -0.404 0.000 0.776 497 P CB 0.634 31.895 31.700 -0.731 0.000 0.876 498 Y N 1.745 122.078 120.300 0.055 0.000 2.589 498 Y HA 0.166 4.714 4.550 -0.005 0.000 0.271 498 Y C 1.761 177.712 175.900 0.085 0.000 1.107 498 Y CA 0.087 58.257 58.100 0.117 0.000 1.273 498 Y CB -0.125 38.332 38.460 -0.005 0.000 1.266 498 Y HN 0.149 nan 8.280 nan 0.000 0.504 499 I N 1.890 122.546 120.570 0.143 0.000 3.055 499 I HA -0.242 3.925 4.170 -0.005 0.000 0.277 499 I C 1.896 178.132 176.117 0.198 0.000 1.306 499 I CA 1.318 62.687 61.300 0.115 0.000 1.426 499 I CB -0.460 37.667 38.000 0.212 0.000 1.081 499 I HN 0.252 nan 8.210 nan 0.000 0.502 500 R N -2.060 118.496 120.500 0.094 0.000 2.254 500 R HA 0.023 4.360 4.340 -0.005 0.000 0.195 500 R C 1.663 177.934 176.300 -0.048 0.000 0.957 500 R CA 0.708 56.851 56.100 0.072 0.000 1.024 500 R CB -0.812 29.477 30.300 -0.018 0.000 0.952 500 R HN 0.337 nan 8.270 nan 0.000 0.484 501 Y N -0.400 119.929 120.300 0.048 0.000 2.457 501 Y HA 0.022 4.569 4.550 -0.005 0.000 0.292 501 Y C 1.734 177.772 175.900 0.230 0.000 1.125 501 Y CA 0.395 58.523 58.100 0.048 0.000 1.254 501 Y CB 0.035 38.350 38.460 -0.242 0.000 1.012 501 Y HN 0.016 nan 8.280 nan 0.000 0.555 502 F N -0.146 119.931 119.950 0.212 0.000 2.074 502 F HA -0.167 4.358 4.527 -0.005 0.000 0.290 502 F C 2.182 178.108 175.800 0.210 0.000 1.118 502 F CA 1.196 59.318 58.000 0.204 0.000 1.199 502 F CB -0.831 38.245 39.000 0.126 0.000 1.012 502 F HN -0.249 nan 8.300 nan 0.000 0.472 503 V N -0.127 119.954 119.914 0.277 0.000 2.278 503 V HA -0.388 3.729 4.120 -0.005 0.000 0.251 503 V C 2.689 178.789 176.094 0.010 0.000 1.062 503 V CA 2.213 64.584 62.300 0.118 0.000 1.038 503 V CB -1.446 30.476 31.823 0.166 0.000 0.646 503 V HN 0.560 nan 8.190 nan 0.000 0.447 504 S N -0.580 115.173 115.700 0.088 0.000 2.353 504 S HA -0.216 4.251 4.470 -0.005 0.000 0.222 504 S C 1.840 176.458 174.600 0.030 0.000 1.035 504 S CA 1.951 60.176 58.200 0.041 0.000 1.025 504 S CB -0.438 62.875 63.200 0.187 0.000 0.902 504 S HN 0.478 nan 8.310 nan 0.000 0.440 505 F N 1.156 121.051 119.950 -0.092 0.000 2.269 505 F HA 0.031 4.555 4.527 -0.005 0.000 0.301 505 F C 2.347 178.138 175.800 -0.015 0.000 1.082 505 F CA 0.547 58.509 58.000 -0.062 0.000 1.360 505 F CB -0.662 38.354 39.000 0.027 0.000 1.041 505 F HN 0.096 nan 8.300 nan 0.000 0.512 506 V N -0.378 119.538 119.914 0.004 0.000 2.446 506 V HA -0.140 3.977 4.120 -0.005 0.000 0.244 506 V C 1.894 177.983 176.094 -0.009 0.000 1.039 506 V CA 1.240 63.520 62.300 -0.033 0.000 1.045 506 V CB -0.262 31.451 31.823 -0.184 0.000 0.681 506 V HN 0.306 nan 8.190 nan 0.000 0.459 507 L N 0.641 121.772 121.223 -0.153 0.000 2.629 507 L HA 0.082 4.419 4.340 -0.005 0.000 0.230 507 L C 2.041 178.540 176.870 -0.619 0.000 1.151 507 L CA 0.644 55.288 54.840 -0.328 0.000 0.924 507 L CB -0.295 41.503 42.059 -0.434 0.000 1.137 507 L HN 0.488 nan 8.230 nan 0.000 0.457 508 Q N -1.495 118.027 119.800 -0.464 0.000 2.376 508 Q HA -0.030 4.307 4.340 -0.005 0.000 0.206 508 Q C 1.156 176.855 176.000 -0.501 0.000 0.921 508 Q CA 0.791 56.207 55.803 -0.644 0.000 0.911 508 Q CB -0.350 27.950 28.738 -0.730 0.000 1.032 508 Q HN 0.496 nan 8.270 nan 0.000 0.510 509 F N 1.758 121.574 119.950 -0.224 0.000 2.335 509 F HA 0.092 4.616 4.527 -0.005 0.000 0.296 509 F C 2.425 178.251 175.800 0.044 0.000 1.091 509 F CA 0.661 58.618 58.000 -0.072 0.000 1.399 509 F CB 0.038 38.980 39.000 -0.098 0.000 1.067 509 F HN 0.021 nan 8.300 nan 0.000 0.520 510 Q N -0.356 119.548 119.800 0.174 0.000 2.135 510 Q HA -0.186 4.151 4.340 -0.005 0.000 0.204 510 Q C 2.080 178.258 176.000 0.296 0.000 0.981 510 Q CA 1.465 57.387 55.803 0.198 0.000 0.856 510 Q CB -0.377 28.460 28.738 0.164 0.000 0.902 510 Q HN 0.338 nan 8.270 nan 0.000 0.425 511 F N -0.020 119.917 119.950 -0.022 0.000 2.113 511 F HA -0.159 4.365 4.527 -0.005 0.000 0.297 511 F C 2.366 178.169 175.800 0.006 0.000 1.103 511 F CA 1.399 59.369 58.000 -0.049 0.000 1.248 511 F CB -1.226 37.697 39.000 -0.127 0.000 0.999 511 F HN 0.220 nan 8.300 nan 0.000 0.475 512 H N 0.105 119.230 119.070 0.091 0.000 2.387 512 H HA -0.150 4.403 4.556 -0.005 0.000 0.299 512 H C 2.188 177.557 175.328 0.068 0.000 1.099 512 H CA 2.165 58.222 56.048 0.015 0.000 1.315 512 H CB -0.212 29.513 29.762 -0.062 0.000 1.380 512 H HN 0.417 nan 8.280 nan 0.000 0.513 513 E N -0.395 119.858 120.200 0.088 0.000 2.008 513 E HA -0.126 4.221 4.350 -0.005 0.000 0.191 513 E C 2.408 179.014 176.600 0.009 0.000 0.986 513 E CA 0.855 57.267 56.400 0.020 0.000 0.807 513 E CB -0.280 29.480 29.700 0.099 0.000 0.766 513 E HN 0.489 nan 8.360 nan 0.000 0.450 514 A N 1.179 124.030 122.820 0.053 0.000 1.940 514 A HA -0.274 4.043 4.320 -0.005 0.000 0.221 514 A C 2.576 180.152 177.584 -0.012 0.000 1.190 514 A CA 2.805 54.856 52.037 0.023 0.000 0.647 514 A CB -1.519 17.495 19.000 0.024 0.000 0.821 514 A HN 0.364 nan 8.150 nan 0.000 0.457 515 L N -1.801 119.412 121.223 -0.017 0.000 2.072 515 L HA -0.109 4.228 4.340 -0.005 0.000 0.205 515 L C 2.831 179.678 176.870 -0.038 0.000 1.079 515 L CA 2.334 57.154 54.840 -0.033 0.000 0.752 515 L CB -2.178 39.873 42.059 -0.014 0.000 0.906 515 L HN 0.658 nan 8.230 nan 0.000 0.436 516 c N -1.121 117.432 118.600 -0.078 0.000 2.411 516 c HA -0.150 4.417 4.570 -0.005 0.000 0.279 516 c C 2.883 176.986 174.090 0.021 0.000 1.288 516 c CA 1.292 57.577 56.329 -0.075 0.000 1.764 516 c CB -0.896 41.499 42.510 -0.192 0.000 1.974 516 c HN 0.781 nan 8.230 nan 0.000 0.498 517 K N 0.896 121.300 120.400 0.007 0.000 2.001 517 K HA -0.145 4.172 4.320 -0.005 0.000 0.208 517 K C 2.079 178.687 176.600 0.013 0.000 1.048 517 K CA 1.272 57.571 56.287 0.020 0.000 0.932 517 K CB -0.176 32.331 32.500 0.012 0.000 0.715 517 K HN 0.411 nan 8.250 nan 0.000 0.437 518 E N -0.004 120.195 120.200 -0.003 0.000 2.204 518 E HA -0.129 4.218 4.350 -0.005 0.000 0.194 518 E C 1.786 178.382 176.600 -0.007 0.000 0.989 518 E CA 0.814 57.208 56.400 -0.010 0.000 0.824 518 E CB 0.054 29.739 29.700 -0.024 0.000 0.756 518 E HN 0.418 nan 8.360 nan 0.000 0.477 519 A N 0.304 123.125 122.820 0.002 0.000 2.019 519 A HA -0.010 4.307 4.320 -0.005 0.000 0.219 519 A C 1.789 179.392 177.584 0.033 0.000 1.164 519 A CA 1.599 53.642 52.037 0.011 0.000 0.644 519 A CB -0.356 18.657 19.000 0.020 0.000 0.805 519 A HN 0.336 nan 8.150 nan 0.000 0.449 520 G N -3.182 105.646 108.800 0.046 0.000 2.141 520 G HA2 -0.250 3.707 3.960 -0.005 0.000 0.195 520 G HA3 -0.250 3.707 3.960 -0.005 0.000 0.195 520 G C -0.078 174.855 174.900 0.055 0.000 1.012 520 G CA 0.115 45.234 45.100 0.032 0.000 0.696 520 G HN 0.758 nan 8.290 nan 0.000 0.508 521 Y N 0.941 121.216 120.300 -0.042 0.000 2.309 521 Y HA 0.623 5.170 4.550 -0.005 0.000 0.327 521 Y C 0.359 176.231 175.900 -0.047 0.000 1.172 521 Y CA -0.220 57.854 58.100 -0.044 0.000 1.280 521 Y CB 1.067 39.496 38.460 -0.053 0.000 1.234 521 Y HN 0.277 nan 8.280 nan 0.000 0.512 522 E N 2.436 122.222 120.200 -0.690 0.000 2.343 522 E HA 0.642 4.989 4.350 -0.005 0.000 0.278 522 E C -0.735 175.426 176.600 -0.731 0.000 0.910 522 E CA -0.160 55.966 56.400 -0.456 0.000 0.757 522 E CB 2.026 31.584 29.700 -0.236 0.000 1.218 522 E HN 0.968 nan 8.360 nan 0.000 0.435 523 G N 2.199 110.772 108.800 -0.379 0.000 2.320 523 G HA2 0.081 4.038 3.960 -0.005 0.000 0.274 523 G HA3 0.081 4.038 3.960 -0.005 0.000 0.274 523 G C -2.884 171.993 174.900 -0.038 0.000 1.324 523 G CA -1.044 43.904 45.100 -0.254 0.000 0.957 523 G HN 0.395 nan 8.290 nan 0.000 0.481 524 P HA 0.415 nan 4.420 nan 0.000 0.282 524 P C 1.116 178.433 177.300 0.028 0.000 1.262 524 P CA -0.660 62.445 63.100 0.008 0.000 0.773 524 P CB 1.304 32.935 31.700 -0.115 0.000 0.879 525 L N 3.750 125.006 121.223 0.056 0.000 2.103 525 L HA -0.236 4.101 4.340 -0.005 0.000 0.215 525 L C 1.944 178.824 176.870 0.017 0.000 1.080 525 L CA 2.019 56.885 54.840 0.043 0.000 0.764 525 L CB -1.141 40.984 42.059 0.111 0.000 0.890 525 L HN 0.579 nan 8.230 nan 0.000 0.435 526 H N -1.764 117.157 119.070 -0.248 0.000 2.543 526 H HA 0.095 4.648 4.556 -0.005 0.000 0.269 526 H C 1.083 176.369 175.328 -0.070 0.000 1.005 526 H CA 0.539 56.305 56.048 -0.470 0.000 1.146 526 H CB -0.046 29.108 29.762 -1.014 0.000 1.353 526 H HN 0.590 nan 8.280 nan 0.000 0.595 527 Q N 0.415 119.990 119.800 -0.375 0.000 2.164 527 Q HA 0.150 4.487 4.340 -0.005 0.000 0.226 527 Q C 0.320 176.183 176.000 -0.229 0.000 0.813 527 Q CA -0.248 55.380 55.803 -0.291 0.000 0.978 527 Q CB 1.067 29.616 28.738 -0.315 0.000 1.149 527 Q HN 0.390 nan 8.270 nan 0.000 0.489 528 c N 1.877 120.261 118.600 -0.360 0.000 2.676 528 c HA 0.241 4.808 4.570 -0.005 0.000 0.416 528 c C -0.097 173.723 174.090 -0.449 0.000 1.299 528 c CA 0.166 55.901 56.329 -0.990 0.000 2.048 528 c CB 0.448 42.459 42.510 -0.832 0.000 2.713 528 c HN 0.382 nan 8.230 nan 0.000 0.624 529 D N 3.918 124.030 120.400 -0.480 0.000 2.375 529 D HA 0.176 4.813 4.640 -0.005 0.000 0.241 529 D C -0.082 176.217 176.300 -0.002 0.000 1.361 529 D CA -0.363 53.578 54.000 -0.099 0.000 0.995 529 D CB 0.479 41.293 40.800 0.024 0.000 1.312 529 D HN 0.614 nan 8.370 nan 0.000 0.576 530 I N 3.866 124.479 120.570 0.071 0.000 3.535 530 I HA -0.011 4.156 4.170 -0.005 0.000 0.307 530 I C 0.090 176.215 176.117 0.014 0.000 1.200 530 I CA -0.061 61.267 61.300 0.047 0.000 1.193 530 I CB -0.626 37.411 38.000 0.061 0.000 1.003 530 I HN 0.377 nan 8.210 nan 0.000 0.505 531 Y N 1.605 121.832 120.300 -0.122 0.000 2.652 531 Y HA -0.056 4.491 4.550 -0.005 0.000 0.344 531 Y C 1.448 177.180 175.900 -0.280 0.000 1.254 531 Y CA -0.357 57.538 58.100 -0.342 0.000 1.480 531 Y CB 0.191 38.663 38.460 0.020 0.000 1.345 531 Y HN 0.249 nan 8.280 nan 0.000 0.617 532 R N 0.990 121.032 120.500 -0.762 0.000 3.913 532 R HA -0.223 4.114 4.340 -0.005 0.000 0.308 532 R C -0.037 176.065 176.300 -0.330 0.000 1.225 532 R CA 1.074 56.776 56.100 -0.663 0.000 0.869 532 R CB -1.697 28.140 30.300 -0.773 0.000 1.266 532 R HN 0.444 nan 8.270 nan 0.000 0.534 533 S N 0.403 115.951 115.700 -0.253 0.000 2.835 533 S HA 0.140 4.607 4.470 -0.005 0.000 0.286 533 S C 1.519 176.040 174.600 -0.132 0.000 1.194 533 S CA 0.181 58.292 58.200 -0.148 0.000 1.031 533 S CB 0.890 64.033 63.200 -0.095 0.000 1.216 533 S HN 0.342 nan 8.310 nan 0.000 0.502 534 T N 2.702 117.182 114.554 -0.123 0.000 2.849 534 T HA -0.134 4.213 4.350 -0.005 0.000 0.270 534 T C 1.392 176.047 174.700 -0.075 0.000 1.066 534 T CA 1.149 63.191 62.100 -0.097 0.000 1.130 534 T CB -0.286 68.531 68.868 -0.085 0.000 0.864 534 T HN 0.577 nan 8.240 nan 0.000 0.481 535 K N 1.977 122.337 120.400 -0.067 0.000 2.062 535 K HA 0.420 4.737 4.320 -0.005 0.000 0.205 535 K C 2.679 179.247 176.600 -0.053 0.000 1.051 535 K CA 1.094 57.350 56.287 -0.052 0.000 0.941 535 K CB -0.788 31.687 32.500 -0.042 0.000 0.719 535 K HN 0.452 nan 8.250 nan 0.000 0.440 536 A N 1.148 123.933 122.820 -0.059 0.000 1.854 536 A HA 0.021 4.338 4.320 -0.005 0.000 0.214 536 A C 2.542 180.083 177.584 -0.071 0.000 1.192 536 A CA 1.662 53.664 52.037 -0.059 0.000 0.611 536 A CB -1.520 17.449 19.000 -0.052 0.000 0.832 536 A HN 0.344 nan 8.150 nan 0.000 0.442 537 G N -0.276 108.476 108.800 -0.080 0.000 2.503 537 G HA2 -0.086 3.871 3.960 -0.005 0.000 0.221 537 G HA3 -0.086 3.871 3.960 -0.005 0.000 0.221 537 G C 1.650 176.507 174.900 -0.072 0.000 1.131 537 G CA 1.607 46.660 45.100 -0.080 0.000 0.756 537 G HN 0.874 nan 8.290 nan 0.000 0.572 538 A N 0.085 122.867 122.820 -0.064 0.000 2.015 538 A HA 0.074 4.391 4.320 -0.005 0.000 0.219 538 A C 2.192 179.738 177.584 -0.063 0.000 1.163 538 A CA 1.922 53.926 52.037 -0.056 0.000 0.646 538 A CB -0.293 18.678 19.000 -0.048 0.000 0.806 538 A HN 0.400 nan 8.150 nan 0.000 0.448 539 K N -0.458 119.897 120.400 -0.074 0.000 2.103 539 K HA 0.047 4.364 4.320 -0.005 0.000 0.204 539 K C 1.893 178.418 176.600 -0.124 0.000 1.052 539 K CA 0.804 57.039 56.287 -0.087 0.000 0.945 539 K CB -0.190 32.259 32.500 -0.085 0.000 0.722 539 K HN 0.502 nan 8.250 nan 0.000 0.443 540 L N 1.224 122.363 121.223 -0.139 0.000 2.005 540 L HA -0.166 4.171 4.340 -0.005 0.000 0.207 540 L C 2.694 179.467 176.870 -0.163 0.000 1.072 540 L CA 1.441 56.168 54.840 -0.188 0.000 0.744 540 L CB -0.401 41.562 42.059 -0.160 0.000 0.895 540 L HN 0.217 nan 8.230 nan 0.000 0.433 541 R N 0.779 121.213 120.500 -0.110 0.000 2.159 541 R HA -0.208 4.129 4.340 -0.005 0.000 0.237 541 R C 2.212 178.472 176.300 -0.066 0.000 1.131 541 R CA 1.901 57.951 56.100 -0.083 0.000 0.982 541 R CB -0.360 29.910 30.300 -0.050 0.000 0.868 541 R HN 0.265 nan 8.270 nan 0.000 0.453 542 K N 1.177 121.537 120.400 -0.066 0.000 2.148 542 K HA -0.034 4.283 4.320 -0.005 0.000 0.204 542 K C 2.207 178.786 176.600 -0.035 0.000 1.050 542 K CA 1.567 57.830 56.287 -0.041 0.000 0.942 542 K CB -1.142 31.334 32.500 -0.041 0.000 0.724 542 K HN 0.336 nan 8.250 nan 0.000 0.446 543 V N -0.742 119.129 119.914 -0.072 0.000 2.379 543 V HA -0.070 4.047 4.120 -0.005 0.000 0.245 543 V C 2.288 178.359 176.094 -0.038 0.000 1.044 543 V CA 1.501 63.774 62.300 -0.044 0.000 1.036 543 V CB -0.452 31.316 31.823 -0.091 0.000 0.664 543 V HN 0.469 nan 8.190 nan 0.000 0.453 544 L N 0.537 121.669 121.223 -0.152 0.000 1.989 544 L HA -0.196 4.141 4.340 -0.005 0.000 0.211 544 L C 3.258 180.255 176.870 0.212 0.000 1.071 544 L CA 2.505 57.246 54.840 -0.166 0.000 0.749 544 L CB -1.343 40.582 42.059 -0.224 0.000 0.890 544 L HN 0.545 nan 8.230 nan 0.000 0.431 545 Q N -0.127 119.740 119.800 0.112 0.000 2.541 545 Q HA 0.082 4.419 4.340 -0.005 0.000 0.215 545 Q C 1.920 177.999 176.000 0.132 0.000 0.977 545 Q CA 1.270 57.156 55.803 0.138 0.000 0.934 545 Q CB -0.802 27.974 28.738 0.064 0.000 0.988 545 Q HN 0.639 nan 8.270 nan 0.000 0.521 546 A N -1.105 121.788 122.820 0.123 0.000 2.063 546 A HA 0.518 4.835 4.320 -0.005 0.000 0.211 546 A C 2.093 179.686 177.584 0.014 0.000 1.177 546 A CA 1.354 53.424 52.037 0.056 0.000 0.759 546 A CB -0.408 18.609 19.000 0.029 0.000 0.857 546 A HN 1.614 nan 8.150 nan 0.000 0.468 547 G N -0.590 108.218 108.800 0.014 0.000 2.651 547 G HA2 -0.137 3.820 3.960 -0.005 0.000 0.315 547 G HA3 -0.137 3.820 3.960 -0.005 0.000 0.315 547 G C 1.095 175.857 174.900 -0.231 0.000 1.258 547 G CA 1.156 46.109 45.100 -0.244 0.000 1.002 547 G HN 1.594 nan 8.290 nan 0.000 0.551 548 S N -0.137 115.426 115.700 -0.229 0.000 2.568 548 S HA 0.587 5.054 4.470 -0.005 0.000 0.232 548 S C 2.061 176.586 174.600 -0.125 0.000 0.975 548 S CA 1.212 59.295 58.200 -0.195 0.000 0.949 548 S CB -0.118 62.949 63.200 -0.223 0.000 0.829 548 S HN 1.972 nan 8.310 nan 0.000 0.479 549 S N 1.499 117.143 115.700 -0.092 0.000 2.344 549 S HA -0.023 4.444 4.470 -0.005 0.000 0.217 549 S C 1.084 175.650 174.600 -0.056 0.000 1.033 549 S CA 0.526 58.691 58.200 -0.058 0.000 1.017 549 S CB -0.130 63.051 63.200 -0.031 0.000 0.941 549 S HN 0.660 nan 8.310 nan 0.000 0.430 550 R N 1.104 121.571 120.500 -0.054 0.000 2.943 550 R HA 0.618 4.955 4.340 -0.005 0.000 0.246 550 R C -3.045 173.211 176.300 -0.074 0.000 1.201 550 R CA -2.629 53.438 56.100 -0.056 0.000 1.056 550 R CB -0.376 29.898 30.300 -0.044 0.000 1.243 550 R HN 0.152 nan 8.270 nan 0.000 0.498 551 P HA -0.135 nan 4.420 nan 0.000 0.262 551 P C 0.496 177.724 177.300 -0.121 0.000 1.182 551 P CA 0.008 63.030 63.100 -0.130 0.000 0.761 551 P CB 0.224 31.818 31.700 -0.177 0.000 0.795 552 W N 5.051 126.261 121.300 -0.151 0.000 2.338 552 W HA -0.225 4.432 4.660 -0.005 0.000 0.304 552 W C 0.817 177.387 176.519 0.086 0.000 1.212 552 W CA 1.175 58.393 57.345 -0.212 0.000 1.264 552 W CB -1.489 27.777 29.460 -0.323 0.000 1.142 552 W HN 0.398 nan 8.180 nan 0.000 0.512 553 Q N 0.789 120.155 119.800 -0.723 0.000 2.368 553 Q HA -0.159 4.178 4.340 -0.005 0.000 0.210 553 Q C 1.712 177.596 176.000 -0.194 0.000 0.982 553 Q CA 1.749 57.125 55.803 -0.711 0.000 0.884 553 Q CB -0.337 27.789 28.738 -1.020 0.000 0.933 553 Q HN 0.585 nan 8.270 nan 0.000 0.460 554 E N 0.238 120.369 120.200 -0.116 0.000 2.132 554 E HA -0.040 4.307 4.350 -0.005 0.000 0.193 554 E C 2.058 178.684 176.600 0.044 0.000 0.951 554 E CA 0.413 56.791 56.400 -0.036 0.000 0.843 554 E CB 0.445 30.112 29.700 -0.056 0.000 0.807 554 E HN 0.070 nan 8.360 nan 0.000 0.467 555 V N 1.926 121.882 119.914 0.069 0.000 2.568 555 V HA -0.230 3.887 4.120 -0.005 0.000 0.253 555 V C 2.234 178.469 176.094 0.236 0.000 1.072 555 V CA 1.100 63.470 62.300 0.118 0.000 1.084 555 V CB -0.417 31.458 31.823 0.087 0.000 0.676 555 V HN 0.214 nan 8.190 nan 0.000 0.469 556 L N 0.293 121.733 121.223 0.362 0.000 2.068 556 L HA -0.032 4.305 4.340 -0.005 0.000 0.204 556 L C 2.404 179.407 176.870 0.221 0.000 1.076 556 L CA 2.056 57.151 54.840 0.426 0.000 0.753 556 L CB -0.793 41.647 42.059 0.635 0.000 0.910 556 L HN 0.207 nan 8.230 nan 0.000 0.439 557 K N -0.371 120.122 120.400 0.156 0.000 2.020 557 K HA -0.257 4.060 4.320 -0.005 0.000 0.212 557 K C 1.757 178.398 176.600 0.067 0.000 1.050 557 K CA 2.289 58.633 56.287 0.094 0.000 0.929 557 K CB -0.266 32.265 32.500 0.053 0.000 0.714 557 K HN 0.349 nan 8.250 nan 0.000 0.443 558 D N -0.005 120.427 120.400 0.053 0.000 2.133 558 D HA -0.226 4.411 4.640 -0.005 0.000 0.195 558 D C 1.766 178.076 176.300 0.016 0.000 0.997 558 D CA 1.605 55.621 54.000 0.028 0.000 0.840 558 D CB 0.011 40.823 40.800 0.019 0.000 0.947 558 D HN 0.296 nan 8.370 nan 0.000 0.452 559 M N -0.404 119.206 119.600 0.018 0.000 2.248 559 M HA -0.048 4.429 4.480 -0.005 0.000 0.265 559 M C 1.209 177.500 176.300 -0.014 0.000 1.079 559 M CA 1.153 56.431 55.300 -0.036 0.000 1.150 559 M CB 0.420 32.945 32.600 -0.125 0.000 1.366 559 M HN -0.076 nan 8.290 nan 0.000 0.433 560 V N -0.631 119.311 119.914 0.046 0.000 3.379 560 V HA 0.295 4.412 4.120 -0.005 0.000 0.249 560 V C 1.410 177.550 176.094 0.077 0.000 1.184 560 V CA 0.990 63.336 62.300 0.077 0.000 1.106 560 V CB 0.503 32.415 31.823 0.148 0.000 0.826 560 V HN 0.743 nan 8.190 nan 0.000 0.465 561 G N 0.444 109.290 108.800 0.076 0.000 2.176 561 G HA2 -0.194 3.763 3.960 -0.005 0.000 0.232 561 G HA3 -0.194 3.763 3.960 -0.005 0.000 0.232 561 G C -0.126 174.821 174.900 0.079 0.000 0.986 561 G CA 0.153 45.292 45.100 0.065 0.000 0.643 561 G HN 0.363 nan 8.290 nan 0.000 0.522 562 L N 0.088 121.376 121.223 0.108 0.000 2.362 562 L HA 0.516 4.853 4.340 -0.005 0.000 0.271 562 L C 0.845 177.797 176.870 0.137 0.000 1.002 562 L CA -0.760 54.153 54.840 0.121 0.000 0.818 562 L CB 1.772 43.917 42.059 0.143 0.000 1.298 562 L HN 0.063 nan 8.230 nan 0.000 0.420 563 D N 1.523 121.986 120.400 0.105 0.000 2.348 563 D HA 0.167 4.804 4.640 -0.005 0.000 0.216 563 D C 0.223 176.589 176.300 0.110 0.000 0.970 563 D CA 0.901 54.940 54.000 0.064 0.000 0.889 563 D CB 0.475 41.295 40.800 0.033 0.000 0.912 563 D HN 0.569 nan 8.370 nan 0.000 0.524 564 A N -1.188 121.774 122.820 0.236 0.000 2.524 564 A HA 0.500 4.817 4.320 -0.005 0.000 0.303 564 A C -1.375 176.443 177.584 0.389 0.000 1.195 564 A CA -0.754 51.530 52.037 0.411 0.000 0.651 564 A CB 0.263 19.467 19.000 0.339 0.000 1.323 564 A HN 0.026 nan 8.150 nan 0.000 0.479 565 L N 0.924 122.382 121.223 0.392 0.000 2.456 565 L HA 0.382 4.719 4.340 -0.005 0.000 0.272 565 L C -0.568 176.412 176.870 0.184 0.000 1.189 565 L CA 0.474 55.456 54.840 0.237 0.000 0.846 565 L CB 0.560 42.737 42.059 0.197 0.000 1.111 565 L HN 0.757 nan 8.230 nan 0.000 0.475 566 D N 1.115 121.595 120.400 0.133 0.000 2.990 566 D HA 0.442 5.079 4.640 -0.005 0.000 0.227 566 D C 0.048 176.395 176.300 0.077 0.000 1.249 566 D CA -0.333 53.734 54.000 0.112 0.000 0.891 566 D CB 1.942 42.813 40.800 0.117 0.000 1.647 566 D HN 0.441 nan 8.370 nan 0.000 0.530 567 A N 2.613 125.470 122.820 0.061 0.000 2.178 567 A HA 0.175 4.492 4.320 -0.005 0.000 0.211 567 A C 2.034 179.634 177.584 0.028 0.000 1.157 567 A CA 1.506 53.559 52.037 0.027 0.000 0.780 567 A CB -0.702 18.306 19.000 0.013 0.000 0.828 567 A HN 0.642 nan 8.150 nan 0.000 0.476 568 Q N 1.013 120.842 119.800 0.049 0.000 2.029 568 Q HA -0.209 4.128 4.340 -0.005 0.000 0.209 568 Q C 0.259 176.292 176.000 0.055 0.000 0.999 568 Q CA 2.243 58.076 55.803 0.050 0.000 0.857 568 Q CB -2.803 25.971 28.738 0.059 0.000 0.926 568 Q HN 0.656 nan 8.270 nan 0.000 0.415 569 P HA -0.079 nan 4.420 nan 0.000 0.228 569 P C 1.308 178.657 177.300 0.081 0.000 1.151 569 P CA 1.269 64.431 63.100 0.103 0.000 0.770 569 P CB -0.050 31.734 31.700 0.140 0.000 0.786 570 L N -0.662 120.555 121.223 -0.010 0.000 2.168 570 L HA 0.051 4.388 4.340 -0.005 0.000 0.203 570 L C 2.356 179.200 176.870 -0.043 0.000 1.078 570 L CA 1.364 56.072 54.840 -0.221 0.000 0.780 570 L CB -1.501 40.412 42.059 -0.245 0.000 0.939 570 L HN -0.207 nan 8.230 nan 0.000 0.451 571 L N 0.092 121.326 121.223 0.017 0.000 2.083 571 L HA -0.193 4.144 4.340 -0.005 0.000 0.209 571 L C 2.565 179.483 176.870 0.079 0.000 1.083 571 L CA 1.729 56.603 54.840 0.057 0.000 0.752 571 L CB -0.708 41.368 42.059 0.029 0.000 0.899 571 L HN 0.357 nan 8.230 nan 0.000 0.433 572 K N -0.523 119.917 120.400 0.067 0.000 2.365 572 K HA -0.215 4.102 4.320 -0.005 0.000 0.199 572 K C 2.128 178.768 176.600 0.068 0.000 1.045 572 K CA 0.959 57.287 56.287 0.068 0.000 0.962 572 K CB -0.036 32.509 32.500 0.075 0.000 0.759 572 K HN 0.224 nan 8.250 nan 0.000 0.469 573 Y N -0.086 120.164 120.300 -0.083 0.000 2.153 573 Y HA -0.049 4.498 4.550 -0.005 0.000 0.289 573 Y C 1.085 176.802 175.900 -0.305 0.000 1.119 573 Y CA 1.470 59.458 58.100 -0.187 0.000 1.116 573 Y CB -0.016 38.175 38.460 -0.447 0.000 1.004 573 Y HN -0.033 nan 8.280 nan 0.000 0.501 574 F N 0.635 120.617 119.950 0.053 0.000 2.804 574 F HA 0.042 4.566 4.527 -0.005 0.000 0.303 574 F C 2.180 177.917 175.800 -0.105 0.000 1.154 574 F CA 0.386 58.352 58.000 -0.057 0.000 1.401 574 F CB -0.442 38.544 39.000 -0.023 0.000 1.106 574 F HN 0.141 nan 8.300 nan 0.000 0.568 575 Q N 1.149 120.981 119.800 0.052 0.000 2.065 575 Q HA -0.253 4.084 4.340 -0.005 0.000 0.213 575 Q C -0.651 175.363 176.000 0.025 0.000 1.012 575 Q CA 2.797 58.621 55.803 0.036 0.000 0.876 575 Q CB -1.137 27.613 28.738 0.020 0.000 0.954 575 Q HN 0.199 nan 8.270 nan 0.000 0.413 576 P HA -0.206 nan 4.420 nan 0.000 0.212 576 P C 1.332 178.676 177.300 0.073 0.000 1.178 576 P CA 1.346 64.448 63.100 0.004 0.000 0.915 576 P CB -0.194 31.462 31.700 -0.074 0.000 0.788 577 V N -0.799 119.139 119.914 0.041 0.000 2.594 577 V HA -0.235 3.882 4.120 -0.005 0.000 0.253 577 V C 2.049 178.232 176.094 0.148 0.000 1.069 577 V CA 2.594 64.960 62.300 0.110 0.000 1.082 577 V CB -1.502 30.339 31.823 0.030 0.000 0.680 577 V HN 0.190 nan 8.190 nan 0.000 0.469 578 T N -0.510 114.101 114.554 0.096 0.000 2.684 578 T HA -0.248 4.099 4.350 -0.005 0.000 0.267 578 T C 1.832 176.561 174.700 0.048 0.000 1.036 578 T CA 2.112 64.243 62.100 0.052 0.000 1.148 578 T CB -0.157 68.739 68.868 0.047 0.000 0.863 578 T HN 0.453 nan 8.240 nan 0.000 0.436 579 Q N -0.667 119.177 119.800 0.073 0.000 2.096 579 Q HA 0.039 4.376 4.340 -0.005 0.000 0.197 579 Q C 1.734 177.776 176.000 0.069 0.000 0.964 579 Q CA 1.160 56.996 55.803 0.055 0.000 0.838 579 Q CB -0.388 28.387 28.738 0.061 0.000 0.906 579 Q HN 0.704 nan 8.270 nan 0.000 0.444 580 W N 0.312 121.586 121.300 -0.043 0.000 2.333 580 W HA -0.219 4.438 4.660 -0.005 0.000 0.316 580 W C 1.391 177.847 176.519 -0.106 0.000 1.215 580 W CA 1.649 58.965 57.345 -0.048 0.000 1.278 580 W CB -0.367 29.072 29.460 -0.034 0.000 1.154 580 W HN 0.144 nan 8.180 nan 0.000 0.486 581 L N 0.140 121.379 121.223 0.028 0.000 1.989 581 L HA -0.312 4.025 4.340 -0.005 0.000 0.211 581 L C 2.779 179.480 176.870 -0.281 0.000 1.071 581 L CA 1.989 56.659 54.840 -0.283 0.000 0.749 581 L CB -1.205 40.785 42.059 -0.116 0.000 0.890 581 L HN 0.122 nan 8.230 nan 0.000 0.431 582 Q N -0.316 119.395 119.800 -0.148 0.000 2.112 582 Q HA -0.312 4.025 4.340 -0.005 0.000 0.206 582 Q C 2.096 178.002 176.000 -0.157 0.000 0.987 582 Q CA 2.227 57.959 55.803 -0.118 0.000 0.858 582 Q CB 0.041 28.736 28.738 -0.071 0.000 0.905 582 Q HN 0.361 nan 8.270 nan 0.000 0.420 583 E N -0.301 119.773 120.200 -0.211 0.000 2.107 583 E HA -0.174 4.173 4.350 -0.005 0.000 0.191 583 E C 1.911 178.343 176.600 -0.280 0.000 0.982 583 E CA 1.145 57.416 56.400 -0.215 0.000 0.809 583 E CB 0.100 29.679 29.700 -0.201 0.000 0.756 583 E HN 0.276 nan 8.360 nan 0.000 0.459 584 Q N 0.097 119.618 119.800 -0.466 0.000 2.119 584 Q HA -0.087 4.250 4.340 -0.005 0.000 0.201 584 Q C 1.778 177.663 176.000 -0.191 0.000 0.972 584 Q CA 1.059 56.608 55.803 -0.423 0.000 0.847 584 Q CB -0.197 28.099 28.738 -0.737 0.000 0.903 584 Q HN 0.361 nan 8.270 nan 0.000 0.433 585 N N 0.605 119.220 118.700 -0.142 0.000 2.106 585 N HA -0.146 4.591 4.740 -0.005 0.000 0.188 585 N C 1.756 177.222 175.510 -0.073 0.000 1.029 585 N CA 0.759 53.775 53.050 -0.056 0.000 0.848 585 N CB -0.244 38.227 38.487 -0.026 0.000 1.007 585 N HN 0.243 nan 8.380 nan 0.000 0.423 586 Q N 1.605 121.352 119.800 -0.089 0.000 1.985 586 Q HA -0.194 4.143 4.340 -0.005 0.000 0.207 586 Q C 1.874 177.829 176.000 -0.074 0.000 0.996 586 Q CA 1.675 57.431 55.803 -0.077 0.000 0.851 586 Q CB -0.228 28.463 28.738 -0.079 0.000 0.921 586 Q HN 0.519 nan 8.270 nan 0.000 0.418 587 Q N 0.097 119.846 119.800 -0.085 0.000 2.062 587 Q HA -0.162 4.175 4.340 -0.005 0.000 0.209 587 Q C 1.492 177.453 176.000 -0.065 0.000 0.996 587 Q CA 1.327 57.087 55.803 -0.072 0.000 0.859 587 Q CB -0.514 28.178 28.738 -0.077 0.000 0.920 587 Q HN 0.432 nan 8.270 nan 0.000 0.415 588 N N 0.345 119.003 118.700 -0.070 0.000 2.567 588 N HA 0.004 4.741 4.740 -0.005 0.000 0.195 588 N C 0.509 175.978 175.510 -0.068 0.000 1.242 588 N CA 0.777 53.788 53.050 -0.066 0.000 0.884 588 N CB 0.290 38.738 38.487 -0.065 0.000 1.007 588 N HN 0.496 nan 8.380 nan 0.000 0.450 589 G N 1.419 110.180 108.800 -0.065 0.000 2.258 589 G HA2 -0.310 3.647 3.960 -0.005 0.000 0.274 589 G HA3 -0.310 3.647 3.960 -0.005 0.000 0.274 589 G C 0.210 175.069 174.900 -0.069 0.000 1.021 589 G CA 0.472 45.533 45.100 -0.065 0.000 0.798 589 G HN 0.361 nan 8.290 nan 0.000 0.507 590 E N -1.296 118.866 120.200 -0.063 0.000 2.428 590 E HA 0.472 4.819 4.350 -0.005 0.000 0.257 590 E C 0.504 177.071 176.600 -0.055 0.000 1.197 590 E CA -0.071 56.295 56.400 -0.056 0.000 0.974 590 E CB 0.803 30.486 29.700 -0.028 0.000 0.976 590 E HN 0.229 nan 8.360 nan 0.000 0.463 591 V N 3.435 123.319 119.914 -0.049 0.000 2.350 591 V HA 0.216 4.333 4.120 -0.005 0.000 0.285 591 V C -0.339 175.723 176.094 -0.053 0.000 1.014 591 V CA -0.607 61.658 62.300 -0.058 0.000 0.831 591 V CB 0.825 32.610 31.823 -0.062 0.000 1.000 591 V HN 0.485 nan 8.190 nan 0.000 0.433 592 L N 5.679 126.854 121.223 -0.079 0.000 2.418 592 L HA 0.604 4.941 4.340 -0.005 0.000 0.274 592 L C 1.116 177.864 176.870 -0.203 0.000 1.135 592 L CA 0.907 55.683 54.840 -0.108 0.000 0.870 592 L CB -0.003 41.989 42.059 -0.112 0.000 1.154 592 L HN 0.969 nan 8.230 nan 0.000 0.462 593 G N 3.296 111.937 108.800 -0.264 0.000 2.610 593 G HA2 -0.182 3.775 3.960 -0.005 0.000 0.304 593 G HA3 -0.182 3.775 3.960 -0.005 0.000 0.304 593 G C -1.493 173.312 174.900 -0.158 0.000 1.309 593 G CA -0.293 44.443 45.100 -0.608 0.000 0.906 593 G HN 0.814 nan 8.290 nan 0.000 0.521 594 W N -1.133 120.111 121.300 -0.093 0.000 2.463 594 W HA 0.679 5.336 4.660 -0.005 0.000 0.316 594 W C -1.576 174.961 176.519 0.029 0.000 1.004 594 W CA -1.644 55.685 57.345 -0.026 0.000 1.309 594 W CB 1.637 31.113 29.460 0.027 0.000 1.288 594 W HN 0.510 nan 8.180 nan 0.000 0.423 595 P HA -0.012 nan 4.420 nan 0.000 0.228 595 P C 0.214 177.556 177.300 0.071 0.000 1.166 595 P CA 0.961 64.088 63.100 0.044 0.000 0.812 595 P CB 0.634 32.322 31.700 -0.019 0.000 0.857 596 E N 0.706 120.930 120.200 0.040 0.000 2.368 596 E HA 0.077 4.424 4.350 -0.005 0.000 0.283 596 E C -0.070 176.540 176.600 0.016 0.000 1.476 596 E CA -0.640 55.726 56.400 -0.057 0.000 1.786 596 E CB -0.519 29.144 29.700 -0.062 0.000 1.518 596 E HN 0.370 nan 8.360 nan 0.000 0.456 597 Y N -0.642 119.787 120.300 0.216 0.000 2.394 597 Y HA -0.085 4.462 4.550 -0.005 0.000 0.351 597 Y C 1.291 177.315 175.900 0.207 0.000 1.272 597 Y CA -0.200 58.048 58.100 0.247 0.000 1.508 597 Y CB 0.330 38.934 38.460 0.241 0.000 1.369 597 Y HN 0.315 nan 8.280 nan 0.000 0.639 598 Q N -1.283 118.706 119.800 0.315 0.000 2.347 598 Q HA -0.271 4.066 4.340 -0.005 0.000 0.159 598 Q C -0.700 175.423 176.000 0.205 0.000 0.568 598 Q CA 0.979 56.930 55.803 0.247 0.000 1.340 598 Q CB -1.407 27.359 28.738 0.045 0.000 1.236 598 Q HN 0.845 nan 8.270 nan 0.000 0.988 599 W N 1.455 122.718 121.300 -0.060 0.000 2.272 599 W HA 0.577 5.235 4.660 -0.004 0.000 0.318 599 W C -0.388 176.003 176.519 -0.214 0.000 1.255 599 W CA 0.368 57.680 57.345 -0.056 0.000 1.200 599 W CB 0.562 29.979 29.460 -0.072 0.000 1.170 599 W HN 0.230 nan 8.180 nan 0.000 0.549 600 H N 5.335 123.677 119.070 -1.212 0.000 2.806 600 H HA 0.395 4.948 4.556 -0.005 0.000 0.367 600 H C -2.097 172.255 175.328 -1.627 0.000 1.136 600 H CA -1.721 53.589 56.048 -1.231 0.000 1.178 600 H CB 1.837 31.237 29.762 -0.603 0.000 1.718 600 H HN 0.208 nan 8.280 nan 0.000 0.540 601 P HA 0.137 nan 4.420 nan 0.000 0.274 601 P C -2.625 174.528 177.300 -0.245 0.000 1.231 601 P CA -1.353 61.400 63.100 -0.578 0.000 0.790 601 P CB 0.804 32.386 31.700 -0.196 0.000 0.951 602 P HA 0.304 nan 4.420 nan 0.000 0.282 602 P C 0.055 177.374 177.300 0.031 0.000 1.259 602 P CA -0.495 62.595 63.100 -0.016 0.000 0.826 602 P CB 1.042 32.757 31.700 0.026 0.000 1.064 603 L N 2.338 123.546 121.223 -0.025 0.000 2.479 603 L HA 0.139 4.476 4.340 -0.005 0.000 0.270 603 L C -1.427 175.453 176.870 0.016 0.000 1.236 603 L CA -1.421 53.367 54.840 -0.087 0.000 0.823 603 L CB -0.750 41.271 42.059 -0.064 0.000 1.098 603 L HN 0.317 nan 8.230 nan 0.000 0.500 604 P HA -0.046 nan 4.420 nan 0.000 0.302 604 P C -0.073 177.310 177.300 0.139 0.000 1.301 604 P CA 0.050 63.218 63.100 0.112 0.000 0.770 604 P CB 0.376 32.119 31.700 0.072 0.000 1.458 605 D N -2.035 118.457 120.400 0.154 0.000 2.213 605 D HA 0.008 4.645 4.640 -0.005 0.000 0.205 605 D C 0.041 176.406 176.300 0.109 0.000 0.961 605 D CA 1.190 55.258 54.000 0.114 0.000 0.853 605 D CB -0.012 40.844 40.800 0.092 0.000 0.967 605 D HN 0.147 nan 8.370 nan 0.000 0.496 606 N N -0.440 118.346 118.700 0.143 0.000 2.875 606 N HA 0.071 4.808 4.740 -0.005 0.000 0.253 606 N C -2.026 173.593 175.510 0.180 0.000 1.296 606 N CA -0.473 52.651 53.050 0.123 0.000 0.816 606 N CB 0.588 39.117 38.487 0.071 0.000 1.504 606 N HN -0.026 nan 8.380 nan 0.000 0.582 607 Y N 3.423 123.745 120.300 0.037 0.000 2.335 607 Y HA 0.658 5.205 4.550 -0.005 0.000 0.338 607 Y C -1.966 173.961 175.900 0.045 0.000 0.977 607 Y CA -1.645 56.481 58.100 0.045 0.000 1.114 607 Y CB 1.350 39.844 38.460 0.057 0.000 1.182 607 Y HN 0.294 nan 8.280 nan 0.000 0.463 608 P HA 0.431 nan 4.420 nan 0.000 0.222 608 P C -1.863 175.248 177.300 -0.314 0.000 1.721 608 P CA -0.098 62.600 63.100 -0.669 0.000 1.294 608 P CB 1.196 32.188 31.700 -1.179 0.000 1.450 609 E N 1.038 121.151 120.200 -0.144 0.000 2.731 609 E HA 0.570 4.917 4.350 -0.005 0.000 0.248 609 E C -0.212 176.354 176.600 -0.056 0.000 1.084 609 E CA -0.358 55.972 56.400 -0.117 0.000 0.776 609 E CB 1.221 30.879 29.700 -0.069 0.000 1.404 609 E HN 0.595 nan 8.360 nan 0.000 0.395 610 G N -0.719 108.033 108.800 -0.081 0.000 3.291 610 G HA2 0.627 4.584 3.960 -0.005 0.000 0.173 610 G HA3 0.627 4.584 3.960 -0.005 0.000 0.173 610 G C 1.201 176.089 174.900 -0.021 0.000 1.099 610 G CA 0.601 45.693 45.100 -0.014 0.000 0.794 610 G HN 1.255 nan 8.290 nan 0.000 0.651 611 I N -0.657 119.924 120.570 0.018 0.000 3.684 611 I HA 0.519 4.686 4.170 -0.005 0.000 0.304 611 I C 1.112 177.247 176.117 0.030 0.000 1.278 611 I CA 2.127 63.446 61.300 0.032 0.000 1.272 611 I CB -1.723 36.314 38.000 0.061 0.000 1.029 611 I HN 1.667 nan 8.210 nan 0.000 0.458 612 D N 0.000 120.388 120.400 -0.021 0.000 6.856 612 D HA 0.000 4.637 4.640 -0.005 0.000 0.175 612 D CA 0.000 53.924 54.000 -0.126 0.000 0.868 612 D CB 0.000 40.840 40.800 0.067 0.000 0.688 612 D HN 0.000 nan 8.370 nan 0.000 0.683