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 1rlv_1_B DATA FIRST_RESID 2 DATA SEQUENCE IGGDFAVVKA KKSLERRGFG VKRGDKIYLH PLEVVYLQIK GIESFGELED DATA SEQUENCE VLSWAESRME DFSTYYFVYE DLRDRGNKVK IQGEFLLTKK PYLPISERKT DATA SEQUENCE IRMEEIAEKA RNFDELRLAV VDEESEITYF RVYEPDMMGE QKEELPEIAG DATA SEQUENCE VLSDEYVITK QTEIFSRYFY GSEKGDLVTL SLIESLYLLD LGKLNLLNAD DATA SEQUENCE REELVKRARE VERNFDRRYE VYRNLKERGF VVKTGFKFGS EFRVYRKVES DATA SEQUENCE VDDLPHSEYL VDIADSREIR LIDLARAVRL AQNVRKRMVF AYGKNYLCFE DATA SEQUENCE RVKV 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 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 175.801 176.117 -0.526 0.000 1.063 2 I CA 0.000 60.926 61.300 -0.623 0.000 1.566 2 I CB 0.000 37.609 38.000 -0.652 0.000 1.214 3 G N 1.164 109.502 108.800 -0.770 0.000 2.801 3 G HA2 0.423 4.383 3.960 -0.001 0.000 0.686 3 G HA3 0.423 4.383 3.960 -0.001 0.000 0.686 3 G C 0.314 175.293 174.900 0.132 0.000 1.507 3 G CA 0.026 45.007 45.100 -0.199 0.000 0.980 3 G HN 2.433 nan 8.290 nan 0.000 0.589 4 G N 0.654 109.618 108.800 0.273 0.000 2.741 4 G HA2 0.091 4.051 3.960 -0.001 0.000 0.222 4 G HA3 0.091 4.051 3.960 -0.001 0.000 0.222 4 G C 0.460 175.517 174.900 0.260 0.000 1.364 4 G CA 0.791 46.031 45.100 0.232 0.000 0.866 4 G HN 1.373 nan 8.290 nan 0.000 0.555 5 D N -0.329 120.104 120.400 0.055 0.000 2.317 5 D HA 0.256 4.896 4.640 -0.001 0.000 0.211 5 D C 0.883 176.831 176.300 -0.586 0.000 0.966 5 D CA 1.402 55.194 54.000 -0.347 0.000 0.876 5 D CB -0.005 40.503 40.800 -0.488 0.000 0.927 5 D HN 0.281 nan 8.370 nan 0.000 0.519 6 F N -0.630 119.479 119.950 0.265 0.000 2.664 6 F HA 0.633 5.160 4.527 -0.000 0.000 0.317 6 F C -0.396 175.587 175.800 0.305 0.000 1.108 6 F CA -1.612 56.573 58.000 0.307 0.000 0.957 6 F CB 1.316 40.486 39.000 0.284 0.000 1.365 6 F HN -0.351 nan 8.300 nan 0.000 0.475 7 A N 1.035 124.114 122.820 0.432 0.000 2.318 7 A HA 0.758 5.078 4.320 -0.001 0.000 0.317 7 A C -0.992 176.678 177.584 0.142 0.000 1.159 7 A CA -0.748 51.383 52.037 0.155 0.000 0.799 7 A CB 0.983 19.979 19.000 -0.008 0.000 1.194 7 A HN 0.932 nan 8.150 nan 0.000 0.479 8 V N 1.625 121.551 119.914 0.020 0.000 2.617 8 V HA 0.897 5.017 4.120 -0.001 0.000 0.298 8 V C 0.084 176.112 176.094 -0.110 0.000 1.048 8 V CA -0.232 61.951 62.300 -0.195 0.000 0.964 8 V CB 0.782 32.424 31.823 -0.302 0.000 1.004 8 V HN 1.600 nan 8.190 nan 0.000 0.466 9 V N 1.090 120.914 119.914 -0.151 0.000 3.206 9 V HA 0.646 4.766 4.120 -0.001 0.000 0.305 9 V C -0.364 175.671 176.094 -0.099 0.000 1.257 9 V CA -1.133 61.115 62.300 -0.087 0.000 1.057 9 V CB 1.699 33.510 31.823 -0.021 0.000 1.075 9 V HN 1.233 nan 8.190 nan 0.000 0.443 10 K N 2.082 122.438 120.400 -0.072 0.000 2.379 10 K HA 0.638 4.958 4.320 -0.001 0.000 0.284 10 K C 0.312 176.894 176.600 -0.030 0.000 1.044 10 K CA 0.443 56.699 56.287 -0.053 0.000 0.974 10 K CB 0.851 33.324 32.500 -0.046 0.000 0.962 10 K HN 1.535 nan 8.250 nan 0.000 0.474 11 A N 5.443 128.252 122.820 -0.019 0.000 2.540 11 A HA 0.029 4.348 4.320 -0.001 0.000 0.264 11 A C -0.600 176.995 177.584 0.018 0.000 1.080 11 A CA 0.341 52.383 52.037 0.010 0.000 0.776 11 A CB -0.192 18.820 19.000 0.020 0.000 1.011 11 A HN 0.802 nan 8.150 nan 0.000 0.514 12 K N 2.203 122.622 120.400 0.032 0.000 2.292 12 K HA 0.239 4.559 4.320 -0.001 0.000 0.257 12 K C 0.530 177.162 176.600 0.054 0.000 0.940 12 K CA -0.943 55.364 56.287 0.034 0.000 0.811 12 K CB 1.830 34.346 32.500 0.026 0.000 1.120 12 K HN 0.471 nan 8.250 nan 0.000 0.428 13 K N 1.678 122.106 120.400 0.047 0.000 2.152 13 K HA -0.157 4.163 4.320 -0.001 0.000 0.206 13 K C 1.787 178.431 176.600 0.073 0.000 1.048 13 K CA 2.105 58.425 56.287 0.055 0.000 0.933 13 K CB -0.347 32.178 32.500 0.042 0.000 0.721 13 K HN 0.651 nan 8.250 nan 0.000 0.447 14 S N 0.211 115.955 115.700 0.072 0.000 2.348 14 S HA -0.154 4.315 4.470 -0.001 0.000 0.221 14 S C 2.104 176.792 174.600 0.147 0.000 1.033 14 S CA 1.331 59.586 58.200 0.093 0.000 1.010 14 S CB -0.722 62.521 63.200 0.072 0.000 0.891 14 S HN 0.316 nan 8.310 nan 0.000 0.442 15 L N 1.414 122.727 121.223 0.150 0.000 1.970 15 L HA -0.154 4.186 4.340 -0.001 0.000 0.212 15 L C 3.033 180.061 176.870 0.264 0.000 1.071 15 L CA 2.205 57.189 54.840 0.240 0.000 0.751 15 L CB -0.897 41.269 42.059 0.178 0.000 0.889 15 L HN 0.451 nan 8.230 nan 0.000 0.432 16 E N -0.263 120.039 120.200 0.171 0.000 2.130 16 E HA -0.259 4.091 4.350 -0.001 0.000 0.196 16 E C 2.296 178.964 176.600 0.114 0.000 0.998 16 E CA 1.133 57.614 56.400 0.135 0.000 0.806 16 E CB -0.144 29.613 29.700 0.095 0.000 0.738 16 E HN 0.384 nan 8.360 nan 0.000 0.459 17 R N 0.482 121.049 120.500 0.112 0.000 2.096 17 R HA -0.068 4.271 4.340 -0.001 0.000 0.235 17 R C 1.507 177.854 176.300 0.079 0.000 1.127 17 R CA 1.040 57.191 56.100 0.086 0.000 0.968 17 R CB -0.089 30.261 30.300 0.083 0.000 0.861 17 R HN -0.018 nan 8.270 nan 0.000 0.440 18 R N -0.246 120.330 120.500 0.127 0.000 2.555 18 R HA 0.134 4.474 4.340 -0.001 0.000 0.272 18 R C 0.327 176.562 176.300 -0.108 0.000 1.089 18 R CA 0.401 56.533 56.100 0.054 0.000 1.126 18 R CB 0.479 30.899 30.300 0.201 0.000 1.250 18 R HN 0.289 nan 8.270 nan 0.000 0.551 19 G N 0.997 109.789 108.800 -0.013 0.000 2.393 19 G HA2 -0.314 3.646 3.960 -0.001 0.000 0.299 19 G HA3 -0.314 3.646 3.960 -0.001 0.000 0.299 19 G C -0.331 174.526 174.900 -0.073 0.000 0.990 19 G CA 0.053 45.132 45.100 -0.034 0.000 1.118 19 G HN 0.341 nan 8.290 nan 0.000 0.513 20 F N 0.475 120.502 119.950 0.129 0.000 2.420 20 F HA 0.559 5.086 4.527 -0.001 0.000 0.342 20 F C 1.299 177.196 175.800 0.162 0.000 1.113 20 F CA 0.361 58.463 58.000 0.170 0.000 1.059 20 F CB 1.595 40.710 39.000 0.192 0.000 1.128 20 F HN 0.749 nan 8.300 nan 0.000 0.475 21 G N 1.723 110.770 108.800 0.412 0.000 2.801 21 G HA2 -0.150 3.810 3.960 -0.001 0.000 0.244 21 G HA3 -0.150 3.810 3.960 -0.001 0.000 0.244 21 G C -1.340 173.693 174.900 0.221 0.000 1.385 21 G CA -0.644 44.642 45.100 0.311 0.000 0.894 21 G HN 0.752 nan 8.290 nan 0.000 0.562 22 V N 0.620 120.654 119.914 0.201 0.000 2.417 22 V HA 0.593 4.713 4.120 -0.001 0.000 0.291 22 V C 0.520 176.733 176.094 0.198 0.000 1.024 22 V CA -1.164 61.227 62.300 0.152 0.000 0.861 22 V CB 1.627 33.493 31.823 0.072 0.000 0.985 22 V HN 0.784 nan 8.190 nan 0.000 0.436 23 K N 3.973 124.461 120.400 0.147 0.000 2.205 23 K HA 0.554 4.873 4.320 -0.001 0.000 0.279 23 K C -0.272 176.415 176.600 0.144 0.000 1.027 23 K CA -0.467 55.905 56.287 0.142 0.000 0.932 23 K CB 1.275 33.834 32.500 0.098 0.000 1.032 23 K HN 0.904 nan 8.250 nan 0.000 0.466 24 R N 2.208 122.817 120.500 0.182 0.000 2.549 24 R HA 0.381 4.721 4.340 -0.001 0.000 0.291 24 R C 0.215 176.596 176.300 0.136 0.000 1.164 24 R CA 0.250 56.449 56.100 0.164 0.000 0.973 24 R CB 0.577 31.013 30.300 0.228 0.000 1.210 24 R HN 0.739 nan 8.270 nan 0.000 0.422 25 G N 3.453 112.302 108.800 0.082 0.000 2.596 25 G HA2 -0.425 3.534 3.960 -0.001 0.000 0.304 25 G HA3 -0.425 3.534 3.960 -0.001 0.000 0.304 25 G C -0.187 174.742 174.900 0.049 0.000 1.189 25 G CA 0.751 45.888 45.100 0.060 0.000 0.986 25 G HN 0.786 nan 8.290 nan 0.000 0.548 26 D N 1.650 122.073 120.400 0.037 0.000 2.463 26 D HA 0.362 5.002 4.640 -0.001 0.000 0.224 26 D C 0.594 176.891 176.300 -0.005 0.000 1.174 26 D CA 0.163 54.173 54.000 0.017 0.000 0.829 26 D CB 0.394 41.199 40.800 0.009 0.000 0.993 26 D HN 0.576 nan 8.370 nan 0.000 0.497 27 K N 0.475 120.872 120.400 -0.005 0.000 2.395 27 K HA 0.634 4.954 4.320 -0.001 0.000 0.247 27 K C -0.688 175.856 176.600 -0.094 0.000 0.973 27 K CA -0.797 55.428 56.287 -0.104 0.000 0.828 27 K CB 2.582 34.954 32.500 -0.214 0.000 1.272 27 K HN -0.047 nan 8.250 nan 0.000 0.439 28 I N 1.940 122.392 120.570 -0.197 0.000 2.478 28 I HA 0.236 4.406 4.170 -0.001 0.000 0.287 28 I C -1.298 174.703 176.117 -0.194 0.000 1.042 28 I CA -0.948 60.316 61.300 -0.060 0.000 1.067 28 I CB 1.367 39.394 38.000 0.045 0.000 1.233 28 I HN 0.444 nan 8.210 nan 0.000 0.431 29 Y N 6.557 126.883 120.300 0.044 0.000 2.425 29 Y HA 0.446 4.996 4.550 -0.001 0.000 0.347 29 Y C -0.067 175.915 175.900 0.137 0.000 0.976 29 Y CA -0.477 57.643 58.100 0.034 0.000 1.190 29 Y CB 0.726 39.072 38.460 -0.189 0.000 1.136 29 Y HN 0.299 nan 8.280 nan 0.000 0.517 30 L N 4.161 125.579 121.223 0.326 0.000 2.289 30 L HA 0.304 4.644 4.340 -0.001 0.000 0.285 30 L C 0.451 177.621 176.870 0.499 0.000 1.049 30 L CA -0.702 54.361 54.840 0.372 0.000 0.804 30 L CB 0.689 42.910 42.059 0.270 0.000 1.195 30 L HN 0.619 nan 8.230 nan 0.000 0.428 31 H N 4.873 124.173 119.070 0.384 0.000 2.707 31 H HA 0.095 4.651 4.556 -0.001 0.000 0.359 31 H C -1.885 173.516 175.328 0.122 0.000 1.113 31 H CA -1.361 54.867 56.048 0.301 0.000 1.422 31 H CB 1.908 31.795 29.762 0.208 0.000 1.443 31 H HN 0.359 nan 8.280 nan 0.000 0.591 32 P HA -0.221 nan 4.420 nan 0.000 0.218 32 P C 1.740 179.038 177.300 -0.003 0.000 1.154 32 P CA 0.832 63.708 63.100 -0.373 0.000 0.872 32 P CB 0.256 31.435 31.700 -0.869 0.000 0.790 33 L N -0.329 121.034 121.223 0.234 0.000 2.012 33 L HA -0.191 4.148 4.340 -0.001 0.000 0.210 33 L C 2.290 179.162 176.870 0.003 0.000 1.073 33 L CA 1.889 56.820 54.840 0.152 0.000 0.748 33 L CB -1.583 40.427 42.059 -0.081 0.000 0.891 33 L HN 0.012 nan 8.230 nan 0.000 0.431 34 E N -1.465 118.771 120.200 0.060 0.000 2.072 34 E HA -0.175 4.174 4.350 -0.001 0.000 0.191 34 E C 2.234 178.960 176.600 0.210 0.000 0.985 34 E CA 1.202 57.758 56.400 0.259 0.000 0.801 34 E CB -0.055 29.902 29.700 0.429 0.000 0.750 34 E HN 0.248 nan 8.360 nan 0.000 0.452 35 V N 0.566 120.513 119.914 0.055 0.000 2.255 35 V HA -0.283 3.837 4.120 -0.001 0.000 0.247 35 V C 2.292 178.293 176.094 -0.156 0.000 1.051 35 V CA 1.641 63.772 62.300 -0.281 0.000 1.018 35 V CB -0.484 31.168 31.823 -0.285 0.000 0.641 35 V HN 0.167 nan 8.190 nan 0.000 0.445 36 V N -1.026 118.892 119.914 0.006 0.000 2.392 36 V HA -0.316 3.804 4.120 -0.001 0.000 0.249 36 V C 2.162 178.342 176.094 0.142 0.000 1.059 36 V CA 2.529 64.824 62.300 -0.008 0.000 1.051 36 V CB -0.874 30.864 31.823 -0.142 0.000 0.658 36 V HN 0.650 nan 8.190 nan 0.000 0.455 37 Y N 0.531 121.018 120.300 0.311 0.000 2.133 37 Y HA -0.191 4.359 4.550 -0.000 0.000 0.287 37 Y C 2.255 178.319 175.900 0.273 0.000 1.134 37 Y CA 1.656 60.049 58.100 0.487 0.000 1.133 37 Y CB -0.323 38.537 38.460 0.666 0.000 0.987 37 Y HN 0.121 nan 8.280 nan 0.000 0.502 38 L N -0.023 121.336 121.223 0.226 0.000 2.042 38 L HA -0.277 4.063 4.340 -0.001 0.000 0.210 38 L C 2.560 179.485 176.870 0.090 0.000 1.076 38 L CA 1.838 56.713 54.840 0.059 0.000 0.749 38 L CB -0.749 41.355 42.059 0.074 0.000 0.893 38 L HN 0.286 nan 8.230 nan 0.000 0.432 39 Q N 0.834 120.730 119.800 0.161 0.000 1.967 39 Q HA -0.200 4.139 4.340 -0.001 0.000 0.202 39 Q C 2.116 178.152 176.000 0.060 0.000 0.985 39 Q CA 1.942 57.844 55.803 0.166 0.000 0.839 39 Q CB -0.349 28.482 28.738 0.155 0.000 0.906 39 Q HN 0.423 nan 8.270 nan 0.000 0.423 40 I N 0.148 120.738 120.570 0.032 0.000 2.127 40 I HA -0.281 3.889 4.170 -0.001 0.000 0.241 40 I C 1.940 178.040 176.117 -0.028 0.000 1.075 40 I CA 1.412 62.724 61.300 0.021 0.000 1.334 40 I CB -0.239 37.806 38.000 0.075 0.000 1.040 40 I HN 0.156 nan 8.210 nan 0.000 0.405 41 K N 0.788 121.103 120.400 -0.141 0.000 2.515 41 K HA -0.006 4.314 4.320 -0.001 0.000 0.196 41 K C 1.227 177.777 176.600 -0.083 0.000 1.038 41 K CA 0.847 57.022 56.287 -0.187 0.000 0.967 41 K CB -0.548 31.674 32.500 -0.464 0.000 0.780 41 K HN 0.490 nan 8.250 nan 0.000 0.483 42 G N 0.298 109.072 108.800 -0.043 0.000 2.184 42 G HA2 -0.264 3.696 3.960 -0.001 0.000 0.264 42 G HA3 -0.264 3.696 3.960 -0.001 0.000 0.264 42 G C 0.832 175.719 174.900 -0.021 0.000 0.975 42 G CA 0.448 45.537 45.100 -0.018 0.000 0.642 42 G HN 0.241 nan 8.290 nan 0.000 0.536 43 I N -0.034 120.518 120.570 -0.030 0.000 2.454 43 I HA 0.048 4.218 4.170 -0.001 0.000 0.254 43 I C 1.232 177.329 176.117 -0.034 0.000 1.156 43 I CA 1.514 62.799 61.300 -0.026 0.000 1.433 43 I CB -0.640 37.334 38.000 -0.043 0.000 1.082 43 I HN 0.344 nan 8.210 nan 0.000 0.432 44 E N -0.407 119.788 120.200 -0.009 0.000 2.442 44 E HA 0.440 4.790 4.350 -0.001 0.000 0.271 44 E C -1.044 175.516 176.600 -0.067 0.000 1.002 44 E CA -0.454 55.902 56.400 -0.074 0.000 0.864 44 E CB 2.185 31.857 29.700 -0.047 0.000 1.573 44 E HN -0.091 nan 8.360 nan 0.000 0.456 45 S N 0.011 115.517 115.700 -0.323 0.000 2.572 45 S HA 0.586 5.056 4.470 -0.001 0.000 0.274 45 S C -1.574 172.742 174.600 -0.473 0.000 1.150 45 S CA -0.480 57.607 58.200 -0.189 0.000 0.944 45 S CB 0.212 63.330 63.200 -0.137 0.000 1.071 45 S HN 0.396 nan 8.310 nan 0.000 0.479 46 F N 3.318 123.219 119.950 -0.081 0.000 2.791 46 F HA 0.627 5.154 4.527 -0.001 0.000 0.316 46 F C 1.259 176.988 175.800 -0.119 0.000 1.134 46 F CA 0.264 58.191 58.000 -0.121 0.000 1.222 46 F CB 0.971 39.874 39.000 -0.162 0.000 1.034 46 F HN 1.044 nan 8.300 nan 0.000 0.516 47 G N -0.068 108.758 108.800 0.043 0.000 2.297 47 G HA2 -0.058 3.902 3.960 -0.001 0.000 0.209 47 G HA3 -0.058 3.902 3.960 -0.001 0.000 0.209 47 G C -1.218 173.694 174.900 0.020 0.000 1.267 47 G CA -1.089 44.016 45.100 0.009 0.000 1.127 47 G HN -0.115 nan 8.290 nan 0.000 0.498 48 E N 0.458 120.665 120.200 0.011 0.000 2.283 48 E HA 0.404 4.753 4.350 -0.001 0.000 0.278 48 E C 1.448 178.062 176.600 0.023 0.000 1.027 48 E CA -0.672 55.736 56.400 0.014 0.000 0.843 48 E CB 1.843 31.547 29.700 0.006 0.000 1.062 48 E HN 0.565 nan 8.360 nan 0.000 0.401 49 L N 3.376 124.614 121.223 0.026 0.000 2.034 49 L HA -0.316 4.024 4.340 -0.001 0.000 0.217 49 L C 2.191 179.073 176.870 0.019 0.000 1.077 49 L CA 2.393 57.249 54.840 0.026 0.000 0.769 49 L CB -0.277 41.798 42.059 0.027 0.000 0.890 49 L HN 0.748 nan 8.230 nan 0.000 0.435 50 E N -1.079 119.132 120.200 0.018 0.000 2.085 50 E HA -0.263 4.086 4.350 -0.001 0.000 0.194 50 E C 1.711 178.316 176.600 0.010 0.000 0.994 50 E CA 1.630 58.038 56.400 0.014 0.000 0.801 50 E CB -0.095 29.613 29.700 0.013 0.000 0.743 50 E HN 0.608 nan 8.360 nan 0.000 0.453 51 D N 0.016 120.424 120.400 0.012 0.000 2.077 51 D HA -0.143 4.496 4.640 -0.001 0.000 0.196 51 D C 2.161 178.485 176.300 0.041 0.000 0.986 51 D CA 1.418 55.428 54.000 0.016 0.000 0.829 51 D CB -0.486 40.316 40.800 0.002 0.000 0.983 51 D HN 0.121 nan 8.370 nan 0.000 0.453 52 V N 1.729 121.666 119.914 0.038 0.000 2.219 52 V HA -0.272 3.848 4.120 -0.001 0.000 0.248 52 V C 2.813 178.940 176.094 0.056 0.000 1.053 52 V CA 1.451 63.795 62.300 0.074 0.000 1.009 52 V CB -0.772 31.075 31.823 0.039 0.000 0.636 52 V HN 0.197 nan 8.190 nan 0.000 0.445 53 L N 0.146 121.354 121.223 -0.026 0.000 1.997 53 L HA -0.287 4.052 4.340 -0.001 0.000 0.216 53 L C 2.807 179.551 176.870 -0.210 0.000 1.074 53 L CA 2.260 57.028 54.840 -0.119 0.000 0.763 53 L CB -0.774 41.270 42.059 -0.025 0.000 0.890 53 L HN 0.490 nan 8.230 nan 0.000 0.434 54 S N -0.935 114.712 115.700 -0.087 0.000 2.374 54 S HA -0.282 4.188 4.470 -0.001 0.000 0.227 54 S C 1.667 176.199 174.600 -0.114 0.000 1.037 54 S CA 1.814 59.962 58.200 -0.088 0.000 1.024 54 S CB -0.486 62.702 63.200 -0.021 0.000 0.861 54 S HN 0.528 nan 8.310 nan 0.000 0.456 55 W N 2.084 123.241 121.300 -0.238 0.000 2.352 55 W HA -0.014 4.646 4.660 -0.001 0.000 0.322 55 W C 2.492 178.793 176.519 -0.363 0.000 1.208 55 W CA 1.866 59.063 57.345 -0.247 0.000 1.286 55 W CB -1.192 28.146 29.460 -0.204 0.000 1.167 55 W HN 0.314 nan 8.180 nan 0.000 0.469 56 A N 0.472 122.849 122.820 -0.739 0.000 1.873 56 A HA -0.354 3.966 4.320 -0.001 0.000 0.218 56 A C 2.035 178.860 177.584 -1.265 0.000 1.193 56 A CA 2.406 53.688 52.037 -1.259 0.000 0.629 56 A CB -1.526 16.842 19.000 -1.053 0.000 0.826 56 A HN 0.600 nan 8.150 nan 0.000 0.447 57 E N 0.126 119.554 120.200 -1.286 0.000 2.219 57 E HA -0.212 4.137 4.350 -0.001 0.000 0.198 57 E C 1.929 178.247 176.600 -0.470 0.000 0.998 57 E CA 1.658 57.534 56.400 -0.874 0.000 0.818 57 E CB -0.139 29.285 29.700 -0.461 0.000 0.741 57 E HN 0.735 nan 8.360 nan 0.000 0.477 58 S N -0.792 114.624 115.700 -0.474 0.000 2.501 58 S HA 0.094 4.564 4.470 -0.001 0.000 0.220 58 S C 1.750 176.115 174.600 -0.392 0.000 0.997 58 S CA -0.254 57.745 58.200 -0.335 0.000 0.919 58 S CB 0.185 63.238 63.200 -0.244 0.000 0.778 58 S HN 0.108 nan 8.310 nan 0.000 0.523 59 R N 1.175 121.311 120.500 -0.605 0.000 2.246 59 R HA 0.393 4.733 4.340 -0.001 0.000 0.199 59 R C 0.901 176.923 176.300 -0.463 0.000 0.984 59 R CA 0.482 56.214 56.100 -0.614 0.000 1.015 59 R CB -0.440 29.266 30.300 -0.991 0.000 0.930 59 R HN 0.780 nan 8.270 nan 0.000 0.475 60 M N -2.212 117.158 119.600 -0.384 0.000 2.664 60 M HA 0.466 4.945 4.480 -0.001 0.000 0.279 60 M C -0.934 175.284 176.300 -0.137 0.000 1.275 60 M CA -0.798 54.356 55.300 -0.242 0.000 0.829 60 M CB 2.754 35.233 32.600 -0.202 0.000 1.727 60 M HN -0.270 nan 8.290 nan 0.000 0.459 61 E N 0.451 120.587 120.200 -0.107 0.000 2.204 61 E HA 0.196 4.546 4.350 -0.001 0.000 0.276 61 E C -0.931 175.673 176.600 0.006 0.000 0.974 61 E CA -0.110 56.262 56.400 -0.047 0.000 0.815 61 E CB 0.807 30.474 29.700 -0.056 0.000 1.119 61 E HN 0.844 nan 8.360 nan 0.000 0.393 62 D N 3.095 123.543 120.400 0.080 0.000 2.723 62 D HA -0.241 4.398 4.640 -0.001 0.000 0.236 62 D C 0.405 176.841 176.300 0.225 0.000 1.138 62 D CA 0.595 54.693 54.000 0.163 0.000 0.676 62 D CB -1.271 39.672 40.800 0.239 0.000 1.069 62 D HN 0.450 nan 8.370 nan 0.000 0.430 63 F N 2.143 122.108 119.950 0.026 0.000 1.997 63 F HA -0.309 4.218 4.527 -0.001 0.000 0.296 63 F C 2.576 178.415 175.800 0.065 0.000 1.160 63 F CA 2.787 60.791 58.000 0.008 0.000 1.176 63 F CB -0.962 37.984 39.000 -0.090 0.000 0.964 63 F HN 0.155 nan 8.300 nan 0.000 0.484 64 S N -0.551 114.952 115.700 -0.329 0.000 2.407 64 S HA -0.435 4.034 4.470 -0.001 0.000 0.244 64 S C 2.190 176.657 174.600 -0.222 0.000 1.077 64 S CA 2.774 60.726 58.200 -0.412 0.000 1.159 64 S CB -2.046 61.176 63.200 0.036 0.000 1.045 64 S HN 0.774 nan 8.310 nan 0.000 0.438 65 T N -0.680 113.887 114.554 0.022 0.000 2.788 65 T HA -0.145 4.205 4.350 -0.001 0.000 0.268 65 T C 1.616 176.295 174.700 -0.034 0.000 1.044 65 T CA 1.366 63.505 62.100 0.066 0.000 1.139 65 T CB -0.692 68.197 68.868 0.036 0.000 0.867 65 T HN 0.531 nan 8.240 nan 0.000 0.454 66 Y N -0.541 119.697 120.300 -0.103 0.000 2.263 66 Y HA 0.058 4.608 4.550 -0.001 0.000 0.292 66 Y C 2.293 178.124 175.900 -0.114 0.000 1.130 66 Y CA 1.406 59.461 58.100 -0.076 0.000 1.179 66 Y CB -0.455 37.980 38.460 -0.042 0.000 0.998 66 Y HN 0.376 nan 8.280 nan 0.000 0.532 67 Y N -0.626 119.499 120.300 -0.292 0.000 2.163 67 Y HA -0.277 4.272 4.550 -0.001 0.000 0.288 67 Y C 1.879 177.675 175.900 -0.173 0.000 1.136 67 Y CA 1.480 59.359 58.100 -0.368 0.000 1.147 67 Y CB -0.988 36.919 38.460 -0.922 0.000 0.987 67 Y HN 0.094 nan 8.280 nan 0.000 0.509 68 F N -1.134 118.681 119.950 -0.225 0.000 2.202 68 F HA -0.251 4.276 4.527 -0.001 0.000 0.301 68 F C 2.300 177.960 175.800 -0.233 0.000 1.082 68 F CA 1.147 59.006 58.000 -0.236 0.000 1.313 68 F CB -0.445 38.499 39.000 -0.093 0.000 1.024 68 F HN -0.072 nan 8.300 nan 0.000 0.495 69 V N -0.925 118.972 119.914 -0.029 0.000 2.323 69 V HA -0.309 3.811 4.120 -0.001 0.000 0.244 69 V C 1.943 177.965 176.094 -0.119 0.000 1.041 69 V CA 1.735 63.988 62.300 -0.078 0.000 1.025 69 V CB -0.869 30.890 31.823 -0.106 0.000 0.656 69 V HN 0.351 nan 8.190 nan 0.000 0.451 70 Y N 1.389 121.551 120.300 -0.230 0.000 2.081 70 Y HA -0.345 4.204 4.550 -0.001 0.000 0.280 70 Y C 2.739 178.437 175.900 -0.338 0.000 1.163 70 Y CA 2.547 60.496 58.100 -0.251 0.000 1.135 70 Y CB -0.256 38.090 38.460 -0.190 0.000 0.970 70 Y HN 0.387 nan 8.280 nan 0.000 0.498 71 E N -0.356 119.679 120.200 -0.274 0.000 2.118 71 E HA -0.302 4.048 4.350 -0.001 0.000 0.195 71 E C 1.784 178.323 176.600 -0.103 0.000 0.992 71 E CA 1.693 57.995 56.400 -0.164 0.000 0.804 71 E CB -0.365 29.210 29.700 -0.209 0.000 0.741 71 E HN 0.661 nan 8.360 nan 0.000 0.458 72 D N -0.170 120.161 120.400 -0.114 0.000 2.097 72 D HA -0.133 4.507 4.640 -0.001 0.000 0.197 72 D C 2.117 178.329 176.300 -0.147 0.000 0.984 72 D CA 1.135 55.095 54.000 -0.066 0.000 0.826 72 D CB -0.034 40.756 40.800 -0.016 0.000 0.973 72 D HN 0.224 nan 8.370 nan 0.000 0.460 73 L N -0.152 120.903 121.223 -0.280 0.000 2.017 73 L HA -0.108 4.231 4.340 -0.001 0.000 0.208 73 L C 2.797 179.444 176.870 -0.372 0.000 1.073 73 L CA 0.837 55.447 54.840 -0.382 0.000 0.745 73 L CB -0.475 41.276 42.059 -0.513 0.000 0.894 73 L HN 0.059 nan 8.230 nan 0.000 0.432 74 R N 0.344 120.534 120.500 -0.517 0.000 2.082 74 R HA -0.164 4.176 4.340 -0.001 0.000 0.234 74 R C 1.884 178.087 176.300 -0.161 0.000 1.136 74 R CA 1.657 57.455 56.100 -0.503 0.000 0.935 74 R CB -0.813 28.883 30.300 -1.006 0.000 0.842 74 R HN 0.377 nan 8.270 nan 0.000 0.430 75 D N 0.370 120.759 120.400 -0.019 0.000 2.228 75 D HA -0.164 4.476 4.640 -0.001 0.000 0.203 75 D C 1.697 178.008 176.300 0.020 0.000 0.988 75 D CA 1.022 55.080 54.000 0.096 0.000 0.864 75 D CB -0.202 40.669 40.800 0.119 0.000 0.928 75 D HN 0.183 nan 8.370 nan 0.000 0.469 76 R N -0.600 119.871 120.500 -0.048 0.000 2.339 76 R HA 0.109 4.449 4.340 -0.001 0.000 0.199 76 R C 1.508 177.777 176.300 -0.051 0.000 1.018 76 R CA 0.595 56.663 56.100 -0.054 0.000 1.036 76 R CB 0.098 30.341 30.300 -0.095 0.000 0.899 76 R HN 0.231 nan 8.270 nan 0.000 0.473 77 G N 0.017 108.791 108.800 -0.044 0.000 2.234 77 G HA2 -0.270 3.690 3.960 -0.001 0.000 0.235 77 G HA3 -0.270 3.690 3.960 -0.001 0.000 0.235 77 G C 0.026 174.880 174.900 -0.076 0.000 0.997 77 G CA -0.278 44.801 45.100 -0.034 0.000 0.623 77 G HN 0.318 nan 8.290 nan 0.000 0.514 78 N N 0.768 119.394 118.700 -0.124 0.000 2.381 78 N HA 0.228 4.968 4.740 -0.001 0.000 0.241 78 N C 0.007 175.391 175.510 -0.209 0.000 1.279 78 N CA 0.411 53.370 53.050 -0.153 0.000 0.896 78 N CB 0.355 38.732 38.487 -0.182 0.000 1.118 78 N HN 0.289 nan 8.380 nan 0.000 0.438 79 K N 1.464 121.751 120.400 -0.188 0.000 2.357 79 K HA 0.252 4.571 4.320 -0.001 0.000 0.251 79 K C -0.826 175.634 176.600 -0.233 0.000 1.069 79 K CA -0.437 55.712 56.287 -0.231 0.000 0.994 79 K CB 0.710 33.119 32.500 -0.151 0.000 1.411 79 K HN 0.252 nan 8.250 nan 0.000 0.450 80 V N 3.938 123.640 119.914 -0.354 0.000 2.521 80 V HA 0.058 4.177 4.120 -0.001 0.000 0.286 80 V C 0.388 176.434 176.094 -0.081 0.000 1.034 80 V CA -0.060 62.071 62.300 -0.283 0.000 1.045 80 V CB 0.604 32.050 31.823 -0.628 0.000 0.974 80 V HN 0.562 nan 8.190 nan 0.000 0.480 81 K N 6.271 126.676 120.400 0.007 0.000 2.425 81 K HA 0.497 4.816 4.320 -0.001 0.000 0.259 81 K C -0.704 175.963 176.600 0.111 0.000 0.978 81 K CA -0.677 55.647 56.287 0.063 0.000 0.883 81 K CB 0.912 33.441 32.500 0.048 0.000 1.110 81 K HN 0.594 nan 8.250 nan 0.000 0.436 82 I N 3.434 124.068 120.570 0.107 0.000 2.618 82 I HA -0.022 4.148 4.170 -0.001 0.000 0.284 82 I C 0.210 176.378 176.117 0.086 0.000 1.146 82 I CA 0.420 61.756 61.300 0.060 0.000 1.425 82 I CB 0.787 38.684 38.000 -0.171 0.000 1.383 82 I HN 0.653 nan 8.210 nan 0.000 0.562 83 Q N 5.464 125.351 119.800 0.145 0.000 3.147 83 Q HA 0.339 4.678 4.340 -0.001 0.000 0.224 83 Q C -0.218 175.926 176.000 0.240 0.000 0.901 83 Q CA -0.542 55.374 55.803 0.188 0.000 0.729 83 Q CB 1.325 30.201 28.738 0.230 0.000 1.363 83 Q HN 0.911 nan 8.270 nan 0.000 0.467 84 G N 3.375 112.265 108.800 0.151 0.000 2.580 84 G HA2 -0.300 3.659 3.960 -0.001 0.000 0.289 84 G HA3 -0.300 3.659 3.960 -0.001 0.000 0.289 84 G C 0.406 175.384 174.900 0.130 0.000 0.118 84 G CA 1.431 46.605 45.100 0.124 0.000 1.158 84 G HN 1.090 nan 8.290 nan 0.000 0.544 85 E N 0.233 120.426 120.200 -0.012 0.000 4.278 85 E HA -0.266 4.084 4.350 -0.001 0.000 0.339 85 E C -0.055 176.349 176.600 -0.327 0.000 0.624 85 E CA 1.669 57.967 56.400 -0.171 0.000 1.405 85 E CB -1.462 28.041 29.700 -0.328 0.000 1.797 85 E HN 0.794 nan 8.360 nan 0.000 0.400 86 F N 0.316 120.344 119.950 0.131 0.000 2.598 86 F HA 0.646 5.173 4.527 -0.000 0.000 0.327 86 F C 0.058 175.942 175.800 0.140 0.000 1.057 86 F CA -0.908 57.133 58.000 0.069 0.000 0.957 86 F CB 1.519 40.441 39.000 -0.129 0.000 1.278 86 F HN -0.063 nan 8.300 nan 0.000 0.484 87 L N 3.548 124.980 121.223 0.348 0.000 2.345 87 L HA 0.481 4.820 4.340 -0.001 0.000 0.274 87 L C -1.081 175.953 176.870 0.273 0.000 0.999 87 L CA -0.410 54.590 54.840 0.267 0.000 0.849 87 L CB 1.182 43.367 42.059 0.210 0.000 1.220 87 L HN 0.424 nan 8.230 nan 0.000 0.422 88 L N 2.435 123.782 121.223 0.207 0.000 2.379 88 L HA 0.666 5.006 4.340 -0.001 0.000 0.269 88 L C 0.484 177.424 176.870 0.117 0.000 1.084 88 L CA -0.315 54.632 54.840 0.177 0.000 0.802 88 L CB 1.698 43.844 42.059 0.145 0.000 1.175 88 L HN 0.548 nan 8.230 nan 0.000 0.448 89 T N 0.641 115.269 114.554 0.123 0.000 3.834 89 T HA 0.161 4.511 4.350 -0.001 0.000 0.201 89 T C -0.023 174.716 174.700 0.066 0.000 0.626 89 T CA -0.392 61.740 62.100 0.053 0.000 1.298 89 T CB -0.211 68.653 68.868 -0.007 0.000 1.064 89 T HN 0.758 nan 8.240 nan 0.000 0.564 90 K N 1.080 121.498 120.400 0.031 0.000 3.571 90 K HA -0.186 4.133 4.320 -0.001 0.000 0.275 90 K C -0.413 176.187 176.600 -0.000 0.000 1.034 90 K CA 2.274 58.567 56.287 0.009 0.000 1.116 90 K CB -1.027 31.473 32.500 -0.001 0.000 1.386 90 K HN 0.665 nan 8.250 nan 0.000 0.466 91 K N -0.393 120.018 120.400 0.019 0.000 2.523 91 K HA 0.412 4.732 4.320 -0.001 0.000 0.257 91 K C -2.912 173.599 176.600 -0.148 0.000 0.932 91 K CA -2.042 54.182 56.287 -0.106 0.000 0.812 91 K CB 2.519 34.890 32.500 -0.215 0.000 1.326 91 K HN -0.159 nan 8.250 nan 0.000 0.433 92 P HA 0.236 nan 4.420 nan 0.000 0.284 92 P C -1.437 175.628 177.300 -0.390 0.000 1.253 92 P CA -0.303 62.695 63.100 -0.170 0.000 0.800 92 P CB 0.569 32.165 31.700 -0.174 0.000 0.961 93 Y N 1.394 121.728 120.300 0.057 0.000 2.442 93 Y HA 0.458 5.008 4.550 -0.001 0.000 0.344 93 Y C -0.054 175.918 175.900 0.120 0.000 0.976 93 Y CA -0.996 57.158 58.100 0.089 0.000 1.040 93 Y CB 2.286 40.788 38.460 0.070 0.000 1.228 93 Y HN 0.135 nan 8.280 nan 0.000 0.451 94 L N 6.499 127.839 121.223 0.196 0.000 2.356 94 L HA 0.630 4.969 4.340 -0.001 0.000 0.264 94 L C -2.878 173.933 176.870 -0.099 0.000 1.029 94 L CA -2.519 52.313 54.840 -0.013 0.000 0.897 94 L CB 0.669 42.721 42.059 -0.011 0.000 1.256 94 L HN 0.267 nan 8.230 nan 0.000 0.444 95 P HA 0.259 nan 4.420 nan 0.000 0.265 95 P C -0.880 176.222 177.300 -0.331 0.000 1.193 95 P CA 0.368 63.217 63.100 -0.418 0.000 0.765 95 P CB 0.728 31.868 31.700 -0.933 0.000 0.823 96 I N 1.175 121.637 120.570 -0.179 0.000 2.722 96 I HA 0.274 4.444 4.170 -0.001 0.000 0.292 96 I C -0.638 175.441 176.117 -0.063 0.000 1.267 96 I CA -0.656 60.585 61.300 -0.099 0.000 1.036 96 I CB 1.969 39.936 38.000 -0.055 0.000 1.281 96 I HN 0.160 nan 8.210 nan 0.000 0.423 97 S N 4.688 120.366 115.700 -0.037 0.000 2.548 97 S HA 0.128 4.598 4.470 -0.001 0.000 0.277 97 S C 1.240 175.826 174.600 -0.023 0.000 1.315 97 S CA 0.390 58.578 58.200 -0.021 0.000 1.050 97 S CB 0.944 64.144 63.200 0.001 0.000 0.918 97 S HN 0.839 nan 8.310 nan 0.000 0.497 98 E N 4.396 124.582 120.200 -0.023 0.000 2.187 98 E HA -0.270 4.080 4.350 -0.001 0.000 0.199 98 E C 1.499 178.083 176.600 -0.027 0.000 1.004 98 E CA 1.398 57.784 56.400 -0.023 0.000 0.813 98 E CB -0.151 29.535 29.700 -0.023 0.000 0.736 98 E HN 0.710 nan 8.360 nan 0.000 0.468 99 R N 0.470 120.957 120.500 -0.021 0.000 2.280 99 R HA 0.076 4.415 4.340 -0.001 0.000 0.207 99 R C 0.323 176.608 176.300 -0.026 0.000 1.043 99 R CA 0.545 56.633 56.100 -0.020 0.000 1.006 99 R CB 0.027 30.322 30.300 -0.009 0.000 0.885 99 R HN -0.027 nan 8.270 nan 0.000 0.467 100 K N 0.188 120.570 120.400 -0.031 0.000 2.107 100 K HA 0.166 4.486 4.320 -0.001 0.000 0.251 100 K C -0.206 176.359 176.600 -0.059 0.000 1.012 100 K CA -0.067 56.197 56.287 -0.038 0.000 0.920 100 K CB 1.204 33.684 32.500 -0.034 0.000 1.033 100 K HN -0.001 nan 8.250 nan 0.000 0.478 101 T N -0.572 113.945 114.554 -0.061 0.000 2.841 101 T HA 0.628 4.977 4.350 -0.001 0.000 0.285 101 T C 0.155 174.802 174.700 -0.088 0.000 0.991 101 T CA -0.977 61.073 62.100 -0.083 0.000 0.966 101 T CB -0.017 68.811 68.868 -0.067 0.000 0.962 101 T HN 0.484 nan 8.240 nan 0.000 0.438 102 I N 0.409 120.903 120.570 -0.125 0.000 2.918 102 I HA 0.724 4.894 4.170 -0.001 0.000 0.316 102 I C 0.037 176.080 176.117 -0.123 0.000 1.001 102 I CA -1.477 59.753 61.300 -0.116 0.000 1.142 102 I CB 1.324 39.243 38.000 -0.134 0.000 1.356 102 I HN 0.563 nan 8.210 nan 0.000 0.524 103 R N 3.138 123.576 120.500 -0.103 0.000 2.435 103 R HA 0.369 4.709 4.340 -0.001 0.000 0.308 103 R C 0.676 176.883 176.300 -0.155 0.000 0.975 103 R CA -0.808 55.227 56.100 -0.108 0.000 0.867 103 R CB 1.436 31.696 30.300 -0.068 0.000 1.171 103 R HN 0.719 nan 8.270 nan 0.000 0.470 104 M N 1.918 121.384 119.600 -0.222 0.000 2.147 104 M HA -0.318 4.161 4.480 -0.001 0.000 0.253 104 M C 1.809 177.752 176.300 -0.595 0.000 1.075 104 M CA 1.949 57.000 55.300 -0.415 0.000 1.085 104 M CB -0.984 31.296 32.600 -0.533 0.000 1.305 104 M HN 0.633 nan 8.290 nan 0.000 0.409 105 E N 0.455 120.365 120.200 -0.482 0.000 2.058 105 E HA -0.219 4.130 4.350 -0.001 0.000 0.194 105 E C 1.760 178.293 176.600 -0.112 0.000 0.997 105 E CA 1.589 57.843 56.400 -0.244 0.000 0.801 105 E CB -0.735 28.971 29.700 0.011 0.000 0.746 105 E HN 0.656 nan 8.360 nan 0.000 0.450 106 E N 0.971 121.122 120.200 -0.081 0.000 2.012 106 E HA -0.178 4.171 4.350 -0.001 0.000 0.197 106 E C 2.355 178.947 176.600 -0.013 0.000 1.007 106 E CA 1.420 57.805 56.400 -0.025 0.000 0.816 106 E CB -0.422 29.266 29.700 -0.021 0.000 0.762 106 E HN 0.311 nan 8.360 nan 0.000 0.451 107 I N 0.808 121.358 120.570 -0.034 0.000 2.335 107 I HA -0.225 3.945 4.170 -0.001 0.000 0.251 107 I C 2.137 178.244 176.117 -0.017 0.000 1.129 107 I CA 1.601 62.902 61.300 0.002 0.000 1.402 107 I CB -0.136 37.882 38.000 0.030 0.000 1.069 107 I HN 0.043 nan 8.210 nan 0.000 0.424 108 A N 0.293 123.059 122.820 -0.091 0.000 1.908 108 A HA -0.263 4.057 4.320 -0.001 0.000 0.218 108 A C 2.249 179.852 177.584 0.032 0.000 1.181 108 A CA 1.988 53.988 52.037 -0.061 0.000 0.627 108 A CB -0.909 18.027 19.000 -0.106 0.000 0.818 108 A HN 0.623 nan 8.150 nan 0.000 0.445 109 E N 0.452 120.680 120.200 0.046 0.000 2.012 109 E HA -0.209 4.141 4.350 -0.001 0.000 0.197 109 E C 1.964 178.639 176.600 0.124 0.000 1.007 109 E CA 2.035 58.485 56.400 0.083 0.000 0.816 109 E CB -0.238 29.510 29.700 0.081 0.000 0.762 109 E HN 0.582 nan 8.360 nan 0.000 0.451 110 K N 0.040 120.536 120.400 0.161 0.000 2.015 110 K HA -0.235 4.084 4.320 -0.001 0.000 0.216 110 K C 2.253 179.006 176.600 0.255 0.000 1.052 110 K CA 1.519 57.966 56.287 0.267 0.000 0.937 110 K CB -0.534 32.137 32.500 0.285 0.000 0.719 110 K HN 0.257 nan 8.250 nan 0.000 0.446 111 A N 1.582 124.491 122.820 0.148 0.000 1.978 111 A HA -0.203 4.117 4.320 -0.001 0.000 0.220 111 A C 2.130 179.783 177.584 0.115 0.000 1.170 111 A CA 1.496 53.602 52.037 0.115 0.000 0.636 111 A CB -0.487 18.539 19.000 0.043 0.000 0.810 111 A HN 0.255 nan 8.150 nan 0.000 0.448 112 R N -0.368 120.191 120.500 0.098 0.000 2.152 112 R HA -0.105 4.235 4.340 -0.001 0.000 0.232 112 R C 1.128 177.442 176.300 0.024 0.000 1.117 112 R CA 1.628 57.765 56.100 0.062 0.000 0.981 112 R CB -0.262 30.073 30.300 0.059 0.000 0.870 112 R HN 0.799 nan 8.270 nan 0.000 0.451 113 N N -1.402 117.325 118.700 0.045 0.000 2.336 113 N HA 0.035 4.775 4.740 -0.001 0.000 0.189 113 N C -0.841 174.412 175.510 -0.428 0.000 1.113 113 N CA -0.002 52.959 53.050 -0.148 0.000 0.858 113 N CB 0.519 38.928 38.487 -0.131 0.000 0.970 113 N HN -0.048 nan 8.380 nan 0.000 0.471 114 F N 1.480 121.346 119.950 -0.140 0.000 2.553 114 F HA 0.197 4.724 4.527 0.000 0.000 0.335 114 F C 0.870 176.595 175.800 -0.125 0.000 1.148 114 F CA -1.578 56.313 58.000 -0.181 0.000 0.963 114 F CB 1.170 39.993 39.000 -0.294 0.000 1.217 114 F HN -0.101 nan 8.300 nan 0.000 0.441 115 D N 2.128 122.533 120.400 0.009 0.000 2.799 115 D HA -0.277 4.362 4.640 -0.001 0.000 0.309 115 D C 0.154 176.449 176.300 -0.009 0.000 1.223 115 D CA 1.731 55.722 54.000 -0.015 0.000 1.133 115 D CB -0.075 40.703 40.800 -0.037 0.000 1.548 115 D HN 0.529 nan 8.370 nan 0.000 0.547 116 E N 0.731 120.909 120.200 -0.036 0.000 2.434 116 E HA 0.218 4.567 4.350 -0.001 0.000 0.243 116 E C 0.136 176.679 176.600 -0.095 0.000 1.250 116 E CA -0.497 55.864 56.400 -0.066 0.000 1.568 116 E CB 0.197 29.837 29.700 -0.101 0.000 1.435 116 E HN 0.321 nan 8.360 nan 0.000 0.432 117 L N 1.786 122.983 121.223 -0.044 0.000 2.653 117 L HA -0.080 4.259 4.340 -0.001 0.000 0.288 117 L C -0.008 176.813 176.870 -0.081 0.000 1.243 117 L CA 1.217 56.007 54.840 -0.083 0.000 0.906 117 L CB 0.157 42.210 42.059 -0.011 0.000 1.154 117 L HN 0.142 nan 8.230 nan 0.000 0.498 118 R N 4.114 124.514 120.500 -0.166 0.000 2.637 118 R HA 0.531 4.870 4.340 -0.001 0.000 0.291 118 R C -0.801 175.583 176.300 0.140 0.000 0.963 118 R CA -0.580 55.497 56.100 -0.038 0.000 0.901 118 R CB 1.837 31.989 30.300 -0.246 0.000 1.160 118 R HN 0.607 nan 8.270 nan 0.000 0.457 119 L N 2.407 123.797 121.223 0.279 0.000 2.262 119 L HA 0.504 4.844 4.340 -0.001 0.000 0.288 119 L C -0.498 176.549 176.870 0.295 0.000 1.035 119 L CA -0.602 54.407 54.840 0.282 0.000 0.820 119 L CB 1.413 43.680 42.059 0.346 0.000 1.204 119 L HN 0.751 nan 8.230 nan 0.000 0.424 120 A N 5.692 128.640 122.820 0.213 0.000 2.506 120 A HA 0.516 4.836 4.320 -0.001 0.000 0.320 120 A C -0.359 177.182 177.584 -0.073 0.000 1.424 120 A CA -0.432 51.631 52.037 0.043 0.000 1.044 120 A CB 0.122 19.180 19.000 0.096 0.000 1.140 120 A HN 0.436 nan 8.150 nan 0.000 0.538 121 V N 3.675 123.537 119.914 -0.088 0.000 2.407 121 V HA 0.435 4.555 4.120 -0.001 0.000 0.278 121 V C 0.257 176.272 176.094 -0.131 0.000 1.037 121 V CA -0.623 61.645 62.300 -0.055 0.000 0.900 121 V CB 0.891 32.755 31.823 0.068 0.000 0.983 121 V HN 0.632 nan 8.190 nan 0.000 0.459 122 V N 1.219 121.072 119.914 -0.102 0.000 2.483 122 V HA 0.570 4.690 4.120 -0.001 0.000 0.295 122 V C -0.095 175.951 176.094 -0.080 0.000 1.035 122 V CA -0.851 61.384 62.300 -0.109 0.000 0.896 122 V CB 1.245 33.029 31.823 -0.065 0.000 0.986 122 V HN 0.720 nan 8.190 nan 0.000 0.447 123 D N 2.572 122.911 120.400 -0.101 0.000 2.346 123 D HA 0.098 4.738 4.640 -0.001 0.000 0.249 123 D C 1.298 177.556 176.300 -0.068 0.000 1.308 123 D CA 0.003 53.956 54.000 -0.079 0.000 0.987 123 D CB 0.548 41.293 40.800 -0.091 0.000 1.114 123 D HN 0.885 nan 8.370 nan 0.000 0.529 124 E N -0.588 119.579 120.200 -0.054 0.000 2.489 124 E HA 0.001 4.350 4.350 -0.001 0.000 0.193 124 E C 0.101 176.665 176.600 -0.060 0.000 1.057 124 E CA 0.436 56.812 56.400 -0.039 0.000 0.866 124 E CB -0.087 29.599 29.700 -0.025 0.000 0.916 124 E HN 0.399 nan 8.360 nan 0.000 0.500 125 E N 0.888 121.029 120.200 -0.098 0.000 2.693 125 E HA 0.039 4.389 4.350 -0.001 0.000 0.214 125 E C -0.072 176.386 176.600 -0.236 0.000 0.990 125 E CA 0.387 56.709 56.400 -0.130 0.000 1.047 125 E CB 0.840 30.479 29.700 -0.101 0.000 1.039 125 E HN 0.333 nan 8.360 nan 0.000 0.475 126 S N -0.181 115.346 115.700 -0.289 0.000 3.261 126 S HA -0.287 4.183 4.470 -0.001 0.000 0.287 126 S C 0.016 174.387 174.600 -0.382 0.000 1.281 126 S CA 1.319 59.207 58.200 -0.520 0.000 1.053 126 S CB -1.817 60.671 63.200 -1.187 0.000 1.251 126 S HN 0.432 nan 8.310 nan 0.000 0.659 127 E N 0.700 120.755 120.200 -0.242 0.000 2.289 127 E HA 0.608 4.958 4.350 -0.001 0.000 0.278 127 E C 0.039 176.518 176.600 -0.201 0.000 1.032 127 E CA -0.224 56.059 56.400 -0.196 0.000 0.854 127 E CB 0.828 30.440 29.700 -0.147 0.000 1.046 127 E HN 0.585 nan 8.360 nan 0.000 0.409 128 I N 2.072 122.498 120.570 -0.239 0.000 2.460 128 I HA 0.405 4.574 4.170 -0.001 0.000 0.298 128 I C -0.980 174.873 176.117 -0.439 0.000 0.989 128 I CA 0.016 61.107 61.300 -0.349 0.000 1.173 128 I CB 1.950 39.680 38.000 -0.450 0.000 1.338 128 I HN 0.318 nan 8.210 nan 0.000 0.456 129 T N 5.907 120.178 114.554 -0.470 0.000 2.809 129 T HA 0.458 4.807 4.350 -0.001 0.000 0.284 129 T C -0.882 173.446 174.700 -0.620 0.000 0.992 129 T CA -0.192 61.609 62.100 -0.498 0.000 0.957 129 T CB 0.417 69.037 68.868 -0.415 0.000 0.942 129 T HN 0.406 nan 8.240 nan 0.000 0.439 130 Y N 1.888 121.991 120.300 -0.329 0.000 2.341 130 Y HA 0.531 5.081 4.550 -0.000 0.000 0.340 130 Y C -0.185 175.534 175.900 -0.301 0.000 0.997 130 Y CA -1.045 56.940 58.100 -0.191 0.000 1.149 130 Y CB 0.764 39.219 38.460 -0.009 0.000 1.171 130 Y HN 0.590 nan 8.280 nan 0.000 0.494 131 F N 2.772 122.888 119.950 0.277 0.000 2.482 131 F HA 0.465 4.992 4.527 -0.001 0.000 0.331 131 F C 0.246 176.189 175.800 0.237 0.000 1.115 131 F CA -1.024 57.130 58.000 0.256 0.000 0.955 131 F CB 1.415 40.588 39.000 0.288 0.000 1.136 131 F HN 0.291 nan 8.300 nan 0.000 0.452 132 R N 3.338 124.084 120.500 0.411 0.000 2.196 132 R HA 0.513 4.853 4.340 -0.001 0.000 0.340 132 R C -1.360 175.094 176.300 0.257 0.000 1.043 132 R CA -0.364 55.896 56.100 0.265 0.000 0.883 132 R CB 0.703 31.131 30.300 0.213 0.000 1.078 132 R HN 0.512 nan 8.270 nan 0.000 0.462 133 V N 6.503 126.481 119.914 0.106 0.000 2.439 133 V HA 0.448 4.568 4.120 -0.001 0.000 0.282 133 V C -0.691 175.414 176.094 0.018 0.000 1.039 133 V CA -0.487 61.699 62.300 -0.191 0.000 0.913 133 V CB 0.729 32.388 31.823 -0.273 0.000 0.983 133 V HN 0.830 nan 8.190 nan 0.000 0.460 134 Y N 1.212 121.372 120.300 -0.233 0.000 2.687 134 Y HA 0.646 5.195 4.550 -0.001 0.000 0.338 134 Y C -1.001 174.875 175.900 -0.040 0.000 1.189 134 Y CA -1.384 56.659 58.100 -0.096 0.000 1.097 134 Y CB 1.267 39.702 38.460 -0.041 0.000 1.342 134 Y HN 0.507 nan 8.280 nan 0.000 0.461 135 E N 4.972 125.245 120.200 0.121 0.000 2.180 135 E HA 0.415 4.765 4.350 -0.001 0.000 0.283 135 E C -2.435 174.281 176.600 0.194 0.000 1.061 135 E CA -1.941 54.512 56.400 0.088 0.000 0.861 135 E CB 0.862 30.641 29.700 0.131 0.000 1.056 135 E HN 0.480 nan 8.360 nan 0.000 0.407 136 P HA 0.161 nan 4.420 nan 0.000 0.280 136 P C -1.044 176.348 177.300 0.153 0.000 1.272 136 P CA -0.601 62.625 63.100 0.210 0.000 0.819 136 P CB 0.737 32.483 31.700 0.077 0.000 1.122 137 D N 1.836 122.346 120.400 0.182 0.000 2.483 137 D HA 0.117 4.757 4.640 -0.001 0.000 0.220 137 D C 0.155 176.483 176.300 0.047 0.000 1.173 137 D CA -0.208 53.857 54.000 0.107 0.000 0.964 137 D CB -0.037 40.835 40.800 0.119 0.000 1.046 137 D HN 0.078 nan 8.370 nan 0.000 0.517 138 M N 2.240 121.825 119.600 -0.024 0.000 3.436 138 M HA 0.231 4.711 4.480 -0.001 0.000 0.240 138 M C -0.498 175.818 176.300 0.028 0.000 1.469 138 M CA -0.307 54.977 55.300 -0.027 0.000 1.622 138 M CB -0.741 31.675 32.600 -0.307 0.000 1.098 138 M HN 0.295 nan 8.290 nan 0.000 0.568 139 M N 0.454 119.961 119.600 -0.155 0.000 2.224 139 M HA 0.640 5.120 4.480 -0.001 0.000 0.281 139 M C -0.162 175.656 176.300 -0.803 0.000 1.025 139 M CA -0.277 54.729 55.300 -0.491 0.000 0.954 139 M CB 2.172 34.645 32.600 -0.213 0.000 1.639 139 M HN 0.453 nan 8.290 nan 0.000 0.461 140 G N 1.957 109.993 108.800 -1.273 0.000 2.461 140 G HA2 0.641 4.601 3.960 -0.001 0.000 0.329 140 G HA3 0.641 4.601 3.960 -0.001 0.000 0.329 140 G C -0.901 173.773 174.900 -0.375 0.000 1.170 140 G CA -0.495 44.078 45.100 -0.879 0.000 0.935 140 G HN 0.695 nan 8.290 nan 0.000 0.492 141 E N -0.466 119.626 120.200 -0.181 0.000 3.269 141 E HA 0.196 4.545 4.350 -0.001 0.000 0.221 141 E C -0.265 176.310 176.600 -0.043 0.000 1.113 141 E CA -0.184 56.159 56.400 -0.095 0.000 1.385 141 E CB 1.191 30.859 29.700 -0.053 0.000 1.345 141 E HN 0.392 nan 8.360 nan 0.000 0.435 142 Q N 1.797 121.570 119.800 -0.044 0.000 2.348 142 Q HA 0.225 4.564 4.340 -0.001 0.000 0.265 142 Q C -0.984 175.040 176.000 0.039 0.000 0.998 142 Q CA -0.602 55.213 55.803 0.019 0.000 0.831 142 Q CB 0.701 29.469 28.738 0.049 0.000 1.251 142 Q HN -0.108 nan 8.270 nan 0.000 0.456 143 K N 3.670 124.105 120.400 0.060 0.000 2.211 143 K HA 0.346 4.665 4.320 -0.001 0.000 0.275 143 K C -0.796 175.881 176.600 0.128 0.000 1.024 143 K CA -0.362 55.968 56.287 0.072 0.000 0.887 143 K CB 1.468 34.000 32.500 0.053 0.000 1.084 143 K HN 0.658 nan 8.250 nan 0.000 0.463 144 E N 2.555 122.842 120.200 0.145 0.000 2.244 144 E HA -0.010 4.339 4.350 -0.001 0.000 0.260 144 E C 0.461 177.140 176.600 0.132 0.000 0.884 144 E CA -0.231 56.292 56.400 0.205 0.000 0.777 144 E CB 1.399 31.266 29.700 0.279 0.000 1.197 144 E HN 0.565 nan 8.360 nan 0.000 0.416 145 E N 5.527 125.798 120.200 0.118 0.000 2.166 145 E HA 0.014 4.364 4.350 -0.001 0.000 0.192 145 E C 0.370 176.923 176.600 -0.077 0.000 0.967 145 E CA 0.398 56.819 56.400 0.035 0.000 0.840 145 E CB 0.084 29.816 29.700 0.053 0.000 0.795 145 E HN 0.580 nan 8.360 nan 0.000 0.470 146 L N 0.879 121.975 121.223 -0.211 0.000 0.722 146 L HA -0.156 4.184 4.340 -0.001 0.000 0.359 146 L C -2.458 174.160 176.870 -0.420 0.000 1.004 146 L CA 0.072 54.539 54.840 -0.622 0.000 1.220 146 L CB -1.039 40.731 42.059 -0.482 0.000 0.106 146 L HN 0.190 nan 8.230 nan 0.000 0.138 147 P HA 0.352 nan 4.420 nan 0.000 0.281 147 P C -0.835 176.342 177.300 -0.206 0.000 1.281 147 P CA -0.449 62.514 63.100 -0.229 0.000 0.811 147 P CB 0.774 32.389 31.700 -0.142 0.000 1.154 148 E N -0.233 119.891 120.200 -0.127 0.000 2.301 148 E HA 0.480 4.829 4.350 -0.001 0.000 0.275 148 E C -0.127 176.418 176.600 -0.091 0.000 1.030 148 E CA -0.473 55.863 56.400 -0.108 0.000 0.852 148 E CB 0.328 29.984 29.700 -0.074 0.000 1.060 148 E HN 0.392 nan 8.360 nan 0.000 0.401 149 I N -1.110 119.408 120.570 -0.087 0.000 3.279 149 I HA 0.896 5.065 4.170 -0.001 0.000 0.315 149 I C -1.408 174.682 176.117 -0.045 0.000 1.187 149 I CA -1.093 60.171 61.300 -0.061 0.000 0.953 149 I CB 2.147 40.108 38.000 -0.066 0.000 1.279 149 I HN 0.499 nan 8.210 nan 0.000 0.465 150 A N 0.757 123.560 122.820 -0.028 0.000 2.556 150 A HA 1.009 5.328 4.320 -0.001 0.000 0.294 150 A C -0.585 176.994 177.584 -0.009 0.000 1.091 150 A CA -0.217 51.808 52.037 -0.020 0.000 0.704 150 A CB 1.577 20.567 19.000 -0.017 0.000 1.300 150 A HN 1.474 nan 8.150 nan 0.000 0.406 151 G N -1.168 107.628 108.800 -0.006 0.000 2.646 151 G HA2 0.666 4.625 3.960 -0.001 0.000 0.291 151 G HA3 0.666 4.625 3.960 -0.001 0.000 0.291 151 G C -1.451 173.450 174.900 0.002 0.000 1.445 151 G CA 0.144 45.246 45.100 0.003 0.000 0.814 151 G HN 1.968 nan 8.290 nan 0.000 0.495 152 V N 0.769 120.687 119.914 0.005 0.000 2.483 152 V HA 0.756 4.876 4.120 -0.001 0.000 0.295 152 V C -0.481 175.619 176.094 0.010 0.000 1.035 152 V CA -0.991 61.310 62.300 0.003 0.000 0.896 152 V CB 1.386 33.209 31.823 0.000 0.000 0.986 152 V HN 0.834 nan 8.190 nan 0.000 0.447 153 L N 5.826 127.052 121.223 0.004 0.000 2.385 153 L HA 0.396 4.736 4.340 -0.001 0.000 0.285 153 L C 1.052 177.931 176.870 0.016 0.000 1.125 153 L CA 0.915 55.759 54.840 0.007 0.000 0.890 153 L CB 0.662 42.713 42.059 -0.015 0.000 1.251 153 L HN 0.843 nan 8.230 nan 0.000 0.445 154 S N 3.734 119.458 115.700 0.041 0.000 2.994 154 S HA 0.161 4.631 4.470 -0.001 0.000 0.247 154 S C -0.335 174.309 174.600 0.074 0.000 1.323 154 S CA -0.021 58.205 58.200 0.043 0.000 1.246 154 S CB -1.408 61.812 63.200 0.033 0.000 0.994 154 S HN 0.962 nan 8.310 nan 0.000 0.484 155 D N 0.646 121.072 120.400 0.043 0.000 9.054 155 D HA -0.204 4.435 4.640 -0.001 0.000 0.288 155 D C 0.069 176.407 176.300 0.065 0.000 2.510 155 D CA 1.319 55.335 54.000 0.027 0.000 2.292 155 D CB -1.026 39.788 40.800 0.025 0.000 0.976 155 D HN 0.429 nan 8.370 nan 0.000 0.698 156 E N -0.049 120.104 120.200 -0.079 0.000 4.250 156 E HA -0.332 4.017 4.350 -0.001 0.000 0.325 156 E C -0.467 175.794 176.600 -0.566 0.000 0.640 156 E CA 2.059 58.270 56.400 -0.314 0.000 1.343 156 E CB -0.675 28.845 29.700 -0.301 0.000 1.759 156 E HN 0.654 nan 8.360 nan 0.000 0.401 157 Y N -1.531 118.739 120.300 -0.051 0.000 2.655 157 Y HA 0.562 5.112 4.550 -0.001 0.000 0.336 157 Y C -0.261 175.622 175.900 -0.030 0.000 1.154 157 Y CA -0.621 57.458 58.100 -0.035 0.000 1.055 157 Y CB 1.468 39.912 38.460 -0.027 0.000 1.295 157 Y HN -0.092 nan 8.280 nan 0.000 0.465 158 V N 0.542 120.554 119.914 0.164 0.000 2.577 158 V HA 0.746 4.866 4.120 -0.001 0.000 0.303 158 V C -1.114 175.028 176.094 0.081 0.000 1.042 158 V CA -0.786 61.566 62.300 0.085 0.000 0.872 158 V CB 1.136 32.988 31.823 0.048 0.000 0.998 158 V HN 0.665 nan 8.190 nan 0.000 0.423 159 I N 4.484 125.082 120.570 0.046 0.000 2.428 159 I HA 0.676 4.846 4.170 -0.001 0.000 0.296 159 I C 0.480 176.610 176.117 0.022 0.000 0.985 159 I CA 0.064 61.379 61.300 0.025 0.000 1.260 159 I CB 2.007 40.007 38.000 -0.001 0.000 1.389 159 I HN 0.873 nan 8.210 nan 0.000 0.484 160 T N 3.747 118.315 114.554 0.023 0.000 2.900 160 T HA 0.396 4.746 4.350 -0.001 0.000 0.295 160 T C 0.378 175.089 174.700 0.018 0.000 1.044 160 T CA -0.652 61.461 62.100 0.021 0.000 0.995 160 T CB 1.276 70.164 68.868 0.033 0.000 1.072 160 T HN 0.620 nan 8.240 nan 0.000 0.473 161 K N 1.412 121.820 120.400 0.014 0.000 2.361 161 K HA 0.135 4.454 4.320 -0.001 0.000 0.194 161 K C 0.478 177.092 176.600 0.024 0.000 1.032 161 K CA 0.013 56.309 56.287 0.014 0.000 1.048 161 K CB 0.423 32.928 32.500 0.007 0.000 0.842 161 K HN 0.503 nan 8.250 nan 0.000 0.526 162 Q N 1.772 121.589 119.800 0.029 0.000 3.026 162 Q HA 0.009 4.348 4.340 -0.001 0.000 0.258 162 Q C 0.737 176.779 176.000 0.070 0.000 1.388 162 Q CA 0.414 56.240 55.803 0.039 0.000 1.000 162 Q CB -0.063 28.689 28.738 0.024 0.000 1.634 162 Q HN 0.179 nan 8.270 nan 0.000 0.571 163 T N -1.096 113.503 114.554 0.074 0.000 2.896 163 T HA -0.230 4.119 4.350 -0.001 0.000 0.270 163 T C 1.296 176.089 174.700 0.155 0.000 1.104 163 T CA 1.522 63.689 62.100 0.113 0.000 1.115 163 T CB -0.010 68.913 68.868 0.091 0.000 0.843 163 T HN 0.538 nan 8.240 nan 0.000 0.523 164 E N 1.093 121.364 120.200 0.118 0.000 2.118 164 E HA -0.134 4.216 4.350 -0.001 0.000 0.195 164 E C 2.061 178.790 176.600 0.215 0.000 0.992 164 E CA 0.927 57.401 56.400 0.123 0.000 0.804 164 E CB -0.750 29.031 29.700 0.134 0.000 0.741 164 E HN 0.554 nan 8.360 nan 0.000 0.458 165 I N 0.492 121.198 120.570 0.227 0.000 2.623 165 I HA -0.219 3.951 4.170 -0.001 0.000 0.261 165 I C 1.772 178.099 176.117 0.350 0.000 1.204 165 I CA 0.951 62.405 61.300 0.256 0.000 1.444 165 I CB -0.262 37.807 38.000 0.115 0.000 1.094 165 I HN 0.111 nan 8.210 nan 0.000 0.451 166 F N -0.476 119.545 119.950 0.118 0.000 2.532 166 F HA 0.043 4.569 4.527 -0.000 0.000 0.278 166 F C 2.492 178.208 175.800 -0.141 0.000 0.975 166 F CA 0.801 58.849 58.000 0.081 0.000 1.292 166 F CB -0.729 38.343 39.000 0.120 0.000 1.112 166 F HN -0.001 nan 8.300 nan 0.000 0.703 167 S N 0.273 115.923 115.700 -0.083 0.000 2.469 167 S HA -0.114 4.355 4.470 -0.001 0.000 0.238 167 S C 1.931 176.169 174.600 -0.603 0.000 0.998 167 S CA 1.167 59.203 58.200 -0.273 0.000 0.957 167 S CB -0.446 62.776 63.200 0.036 0.000 0.764 167 S HN 0.539 nan 8.310 nan 0.000 0.514 168 R N -1.250 118.834 120.500 -0.692 0.000 2.310 168 R HA 0.289 4.629 4.340 -0.001 0.000 0.199 168 R C 0.511 175.958 176.300 -1.422 0.000 0.891 168 R CA 0.310 55.826 56.100 -0.974 0.000 1.060 168 R CB 0.432 30.253 30.300 -0.800 0.000 1.188 168 R HN 0.533 nan 8.270 nan 0.000 0.607 169 Y N -1.296 118.626 120.300 -0.630 0.000 2.500 169 Y HA 0.271 4.821 4.550 -0.001 0.000 0.246 169 Y C -0.392 175.479 175.900 -0.048 0.000 1.146 169 Y CA -0.577 57.378 58.100 -0.243 0.000 1.230 169 Y CB 0.417 38.926 38.460 0.082 0.000 1.214 169 Y HN -0.097 nan 8.280 nan 0.000 0.526 170 F N -1.795 118.166 119.950 0.018 0.000 3.091 170 F HA -0.337 4.190 4.527 -0.001 0.000 0.288 170 F C -0.555 175.336 175.800 0.152 0.000 0.907 170 F CA -0.127 57.769 58.000 -0.175 0.000 1.028 170 F CB -2.867 35.956 39.000 -0.294 0.000 1.022 170 F HN -0.003 nan 8.300 nan 0.000 0.665 171 Y N 0.662 121.160 120.300 0.330 0.000 2.320 171 Y HA 0.568 5.118 4.550 -0.001 0.000 0.324 171 Y C 1.207 177.369 175.900 0.437 0.000 1.190 171 Y CA 0.056 58.375 58.100 0.365 0.000 1.215 171 Y CB 0.908 39.545 38.460 0.295 0.000 1.221 171 Y HN 0.383 nan 8.280 nan 0.000 0.486 172 G N 1.320 110.406 108.800 0.477 0.000 2.633 172 G HA2 -0.207 3.753 3.960 -0.001 0.000 0.263 172 G HA3 -0.207 3.753 3.960 -0.001 0.000 0.263 172 G C -0.354 174.727 174.900 0.301 0.000 1.310 172 G CA -0.042 45.266 45.100 0.347 0.000 0.914 172 G HN 0.943 nan 8.290 nan 0.000 0.569 173 S N -0.978 114.751 115.700 0.049 0.000 2.568 173 S HA 0.591 5.061 4.470 -0.001 0.000 0.302 173 S C -0.099 174.158 174.600 -0.570 0.000 1.082 173 S CA 0.544 58.601 58.200 -0.238 0.000 1.009 173 S CB 1.795 64.945 63.200 -0.083 0.000 1.069 173 S HN 1.128 nan 8.310 nan 0.000 0.500 174 E N 1.618 121.210 120.200 -1.013 0.000 2.289 174 E HA 0.344 4.693 4.350 -0.001 0.000 0.278 174 E C -0.862 175.547 176.600 -0.318 0.000 1.032 174 E CA -0.226 55.721 56.400 -0.755 0.000 0.854 174 E CB 0.539 29.770 29.700 -0.782 0.000 1.046 174 E HN 0.508 nan 8.360 nan 0.000 0.409 175 K N 3.147 123.429 120.400 -0.197 0.000 3.253 175 K HA 0.274 4.593 4.320 -0.001 0.000 0.174 175 K C -0.846 175.708 176.600 -0.076 0.000 1.071 175 K CA 0.180 56.395 56.287 -0.121 0.000 0.836 175 K CB 1.124 33.555 32.500 -0.115 0.000 0.922 175 K HN 0.775 nan 8.250 nan 0.000 0.565 176 G N 2.158 110.923 108.800 -0.059 0.000 2.438 176 G HA2 -0.271 3.689 3.960 -0.001 0.000 0.191 176 G HA3 -0.271 3.689 3.960 -0.001 0.000 0.191 176 G C -0.015 174.872 174.900 -0.022 0.000 0.240 176 G CA 0.744 45.828 45.100 -0.028 0.000 1.036 176 G HN 0.775 nan 8.290 nan 0.000 0.458 177 D N -1.593 118.802 120.400 -0.007 0.000 2.554 177 D HA -0.199 4.441 4.640 -0.001 0.000 0.178 177 D C 0.568 176.865 176.300 -0.006 0.000 1.054 177 D CA 1.990 55.989 54.000 -0.001 0.000 1.052 177 D CB -0.720 40.078 40.800 -0.004 0.000 1.112 177 D HN 0.660 nan 8.370 nan 0.000 0.448 178 L N -0.217 120.993 121.223 -0.022 0.000 2.333 178 L HA 0.766 5.105 4.340 -0.001 0.000 0.263 178 L C -0.909 175.936 176.870 -0.041 0.000 1.014 178 L CA -1.016 53.809 54.840 -0.025 0.000 0.820 178 L CB 2.399 44.437 42.059 -0.036 0.000 1.352 178 L HN -0.149 nan 8.230 nan 0.000 0.421 179 V N 0.678 120.578 119.914 -0.023 0.000 2.638 179 V HA 0.531 4.650 4.120 -0.001 0.000 0.306 179 V C -0.659 175.435 176.094 -0.001 0.000 1.052 179 V CA -0.578 61.706 62.300 -0.027 0.000 0.885 179 V CB 2.377 34.227 31.823 0.045 0.000 0.999 179 V HN 0.809 nan 8.190 nan 0.000 0.424 180 T N 6.688 121.233 114.554 -0.015 0.000 2.733 180 T HA 0.599 4.949 4.350 -0.001 0.000 0.294 180 T C -0.307 174.468 174.700 0.124 0.000 0.956 180 T CA -0.214 61.907 62.100 0.034 0.000 0.987 180 T CB 0.501 69.353 68.868 -0.027 0.000 0.920 180 T HN 0.324 nan 8.240 nan 0.000 0.470 181 L N 3.362 124.680 121.223 0.159 0.000 2.295 181 L HA 0.438 4.778 4.340 -0.001 0.000 0.285 181 L C 1.133 178.116 176.870 0.189 0.000 1.035 181 L CA -0.835 54.122 54.840 0.194 0.000 0.806 181 L CB 1.407 43.571 42.059 0.175 0.000 1.214 181 L HN 0.739 nan 8.230 nan 0.000 0.426 182 S N 2.324 118.132 115.700 0.180 0.000 2.580 182 S HA 0.086 4.556 4.470 -0.001 0.000 0.266 182 S C 1.064 175.682 174.600 0.030 0.000 1.354 182 S CA -0.542 57.715 58.200 0.095 0.000 1.008 182 S CB 0.818 64.083 63.200 0.108 0.000 0.898 182 S HN 0.481 nan 8.310 nan 0.000 0.555 183 L N 1.651 122.829 121.223 -0.075 0.000 2.027 183 L HA 0.080 4.420 4.340 -0.001 0.000 0.206 183 L C 2.395 179.230 176.870 -0.058 0.000 1.074 183 L CA 1.383 56.150 54.840 -0.122 0.000 0.745 183 L CB -1.262 40.639 42.059 -0.263 0.000 0.898 183 L HN 0.919 nan 8.230 nan 0.000 0.433 184 I N -0.075 120.511 120.570 0.028 0.000 2.163 184 I HA -0.335 3.835 4.170 -0.001 0.000 0.243 184 I C 2.496 178.540 176.117 -0.122 0.000 1.085 184 I CA 1.732 63.076 61.300 0.072 0.000 1.347 184 I CB -0.133 37.921 38.000 0.090 0.000 1.044 184 I HN 0.508 nan 8.210 nan 0.000 0.408 185 E N -0.511 119.636 120.200 -0.087 0.000 2.274 185 E HA -0.138 4.211 4.350 -0.001 0.000 0.194 185 E C 1.968 178.745 176.600 0.295 0.000 0.996 185 E CA 1.207 57.679 56.400 0.121 0.000 0.840 185 E CB -0.193 29.699 29.700 0.320 0.000 0.772 185 E HN 0.402 nan 8.360 nan 0.000 0.491 186 S N 1.138 116.930 115.700 0.152 0.000 2.335 186 S HA -0.093 4.377 4.470 -0.001 0.000 0.217 186 S C 1.758 176.411 174.600 0.087 0.000 1.032 186 S CA 0.861 59.127 58.200 0.110 0.000 0.985 186 S CB -0.328 62.898 63.200 0.042 0.000 0.896 186 S HN 0.252 nan 8.310 nan 0.000 0.445 187 L N 0.944 122.181 121.223 0.023 0.000 2.261 187 L HA -0.105 4.234 4.340 -0.001 0.000 0.216 187 L C 1.863 178.810 176.870 0.129 0.000 1.114 187 L CA 1.621 56.444 54.840 -0.028 0.000 0.777 187 L CB -0.744 41.186 42.059 -0.215 0.000 0.910 187 L HN 0.409 nan 8.230 nan 0.000 0.440 188 Y N -0.709 119.694 120.300 0.171 0.000 2.206 188 Y HA -0.104 4.445 4.550 -0.001 0.000 0.292 188 Y C 2.126 178.180 175.900 0.257 0.000 1.123 188 Y CA 1.715 60.060 58.100 0.408 0.000 1.142 188 Y CB -0.307 38.516 38.460 0.605 0.000 1.006 188 Y HN 0.147 nan 8.280 nan 0.000 0.518 189 L N 0.026 121.303 121.223 0.089 0.000 2.201 189 L HA -0.194 4.146 4.340 -0.001 0.000 0.212 189 L C 2.493 179.295 176.870 -0.113 0.000 1.105 189 L CA 0.560 55.324 54.840 -0.126 0.000 0.775 189 L CB -0.562 41.453 42.059 -0.073 0.000 0.913 189 L HN 0.350 nan 8.230 nan 0.000 0.440 190 L N 0.044 121.249 121.223 -0.029 0.000 2.027 190 L HA -0.200 4.139 4.340 -0.001 0.000 0.206 190 L C 1.893 178.746 176.870 -0.028 0.000 1.074 190 L CA 2.046 56.871 54.840 -0.025 0.000 0.745 190 L CB -0.741 41.318 42.059 -0.001 0.000 0.898 190 L HN 0.284 nan 8.230 nan 0.000 0.433 191 D N -0.154 120.247 120.400 0.002 0.000 2.224 191 D HA -0.138 4.502 4.640 -0.001 0.000 0.205 191 D C 2.000 178.262 176.300 -0.064 0.000 0.965 191 D CA 0.638 54.649 54.000 0.020 0.000 0.852 191 D CB 0.013 40.897 40.800 0.140 0.000 0.947 191 D HN 0.224 nan 8.370 nan 0.000 0.494 192 L N 0.091 121.202 121.223 -0.186 0.000 2.622 192 L HA 0.167 4.507 4.340 -0.001 0.000 0.233 192 L C 1.103 177.885 176.870 -0.147 0.000 1.156 192 L CA 0.645 55.342 54.840 -0.238 0.000 0.866 192 L CB -0.435 41.358 42.059 -0.444 0.000 0.980 192 L HN 0.157 nan 8.230 nan 0.000 0.448 193 G N 0.200 108.936 108.800 -0.106 0.000 2.295 193 G HA2 -0.333 3.626 3.960 -0.001 0.000 0.287 193 G HA3 -0.333 3.626 3.960 -0.001 0.000 0.287 193 G C 0.864 175.708 174.900 -0.094 0.000 1.055 193 G CA 0.807 45.860 45.100 -0.079 0.000 0.922 193 G HN 0.530 nan 8.290 nan 0.000 0.503 194 K N -1.339 118.991 120.400 -0.117 0.000 2.521 194 K HA 0.301 4.620 4.320 -0.001 0.000 0.213 194 K C 0.479 177.010 176.600 -0.114 0.000 1.223 194 K CA -0.516 55.692 56.287 -0.131 0.000 1.013 194 K CB 1.041 33.427 32.500 -0.189 0.000 1.017 194 K HN 0.317 nan 8.250 nan 0.000 0.591 195 L N 2.442 123.611 121.223 -0.091 0.000 2.296 195 L HA 0.353 4.692 4.340 -0.001 0.000 0.286 195 L C -1.155 175.689 176.870 -0.044 0.000 1.023 195 L CA -0.093 54.709 54.840 -0.063 0.000 0.812 195 L CB 1.257 43.288 42.059 -0.045 0.000 1.223 195 L HN 0.180 nan 8.230 nan 0.000 0.421 196 N N 5.754 124.432 118.700 -0.036 0.000 2.546 196 N HA 0.201 4.940 4.740 -0.001 0.000 0.238 196 N C -0.537 174.961 175.510 -0.019 0.000 0.984 196 N CA -0.561 52.473 53.050 -0.027 0.000 0.935 196 N CB 0.976 39.447 38.487 -0.026 0.000 1.122 196 N HN 0.608 nan 8.380 nan 0.000 0.510 197 L N 6.163 127.376 121.223 -0.018 0.000 2.384 197 L HA 0.094 4.434 4.340 -0.001 0.000 0.258 197 L C 1.612 178.474 176.870 -0.013 0.000 1.266 197 L CA -0.003 54.828 54.840 -0.015 0.000 1.162 197 L CB 0.103 42.151 42.059 -0.017 0.000 1.375 197 L HN 0.727 nan 8.230 nan 0.000 0.420 198 L N 2.022 123.238 121.223 -0.012 0.000 2.085 198 L HA -0.288 4.051 4.340 -0.001 0.000 0.218 198 L C 1.547 178.411 176.870 -0.010 0.000 1.080 198 L CA 2.446 57.279 54.840 -0.010 0.000 0.776 198 L CB -0.447 41.606 42.059 -0.009 0.000 0.891 198 L HN 0.774 nan 8.230 nan 0.000 0.437 199 N N -1.547 117.147 118.700 -0.010 0.000 2.204 199 N HA 0.443 5.183 4.740 -0.001 0.000 0.219 199 N C -0.122 175.380 175.510 -0.013 0.000 1.151 199 N CA 0.225 53.269 53.050 -0.011 0.000 0.867 199 N CB 0.840 39.321 38.487 -0.009 0.000 1.043 199 N HN 0.202 nan 8.380 nan 0.000 0.516 200 A N 0.462 123.273 122.820 -0.015 0.000 2.599 200 A HA 0.484 4.803 4.320 -0.001 0.000 0.290 200 A C -1.998 175.574 177.584 -0.019 0.000 1.101 200 A CA -0.869 51.156 52.037 -0.019 0.000 0.674 200 A CB 1.063 20.048 19.000 -0.025 0.000 1.277 200 A HN 0.329 nan 8.150 nan 0.000 0.419 201 D N -0.453 119.935 120.400 -0.020 0.000 2.374 201 D HA 0.380 5.020 4.640 -0.001 0.000 0.239 201 D C 0.865 177.152 176.300 -0.022 0.000 0.991 201 D CA -0.619 53.371 54.000 -0.017 0.000 0.960 201 D CB 1.386 42.179 40.800 -0.012 0.000 1.284 201 D HN 0.687 nan 8.370 nan 0.000 0.512 202 R N 0.346 120.837 120.500 -0.015 0.000 2.140 202 R HA -0.261 4.079 4.340 -0.001 0.000 0.250 202 R C 1.239 177.528 176.300 -0.018 0.000 1.150 202 R CA 1.845 57.937 56.100 -0.014 0.000 0.966 202 R CB -0.279 30.024 30.300 0.005 0.000 0.869 202 R HN 0.345 nan 8.270 nan 0.000 0.445 203 E N -0.036 120.158 120.200 -0.010 0.000 2.265 203 E HA -0.164 4.185 4.350 -0.001 0.000 0.196 203 E C 1.595 178.178 176.600 -0.028 0.000 0.996 203 E CA 1.237 57.631 56.400 -0.009 0.000 0.832 203 E CB -0.051 29.648 29.700 -0.002 0.000 0.756 203 E HN 0.465 nan 8.360 nan 0.000 0.491 204 E N -0.421 119.758 120.200 -0.036 0.000 2.102 204 E HA -0.032 4.318 4.350 -0.001 0.000 0.190 204 E C 1.794 178.346 176.600 -0.080 0.000 0.971 204 E CA 0.221 56.592 56.400 -0.049 0.000 0.821 204 E CB -0.337 29.340 29.700 -0.040 0.000 0.777 204 E HN 0.203 nan 8.360 nan 0.000 0.460 205 L N 0.652 121.824 121.223 -0.085 0.000 2.012 205 L HA -0.134 4.205 4.340 -0.001 0.000 0.210 205 L C 2.463 179.206 176.870 -0.212 0.000 1.073 205 L CA 2.270 57.031 54.840 -0.132 0.000 0.748 205 L CB -0.995 41.000 42.059 -0.107 0.000 0.891 205 L HN 0.241 nan 8.230 nan 0.000 0.431 206 V N -1.959 117.857 119.914 -0.163 0.000 2.358 206 V HA -0.218 3.902 4.120 -0.001 0.000 0.246 206 V C 2.600 178.588 176.094 -0.177 0.000 1.047 206 V CA 1.912 64.100 62.300 -0.186 0.000 1.035 206 V CB -1.176 30.642 31.823 -0.008 0.000 0.658 206 V HN 0.538 nan 8.190 nan 0.000 0.452 207 K N 1.109 121.445 120.400 -0.107 0.000 2.063 207 K HA -0.194 4.125 4.320 -0.001 0.000 0.208 207 K C 2.323 178.849 176.600 -0.123 0.000 1.048 207 K CA 2.094 58.332 56.287 -0.082 0.000 0.928 207 K CB -0.468 32.000 32.500 -0.053 0.000 0.713 207 K HN 0.440 nan 8.250 nan 0.000 0.442 208 R N -0.087 120.316 120.500 -0.161 0.000 2.066 208 R HA 0.091 4.431 4.340 -0.001 0.000 0.232 208 R C 2.150 178.291 176.300 -0.265 0.000 1.131 208 R CA 1.539 57.533 56.100 -0.178 0.000 0.955 208 R CB -0.725 29.475 30.300 -0.166 0.000 0.851 208 R HN 0.325 nan 8.270 nan 0.000 0.432 209 A N 0.685 123.240 122.820 -0.441 0.000 1.908 209 A HA -0.182 4.138 4.320 -0.001 0.000 0.218 209 A C 2.073 179.367 177.584 -0.484 0.000 1.181 209 A CA 1.639 53.240 52.037 -0.726 0.000 0.627 209 A CB -0.480 17.512 19.000 -1.681 0.000 0.818 209 A HN 0.324 nan 8.150 nan 0.000 0.445 210 R N -0.568 119.747 120.500 -0.308 0.000 2.189 210 R HA -0.084 4.256 4.340 -0.001 0.000 0.223 210 R C 1.987 178.260 176.300 -0.045 0.000 1.092 210 R CA 1.253 57.325 56.100 -0.048 0.000 0.989 210 R CB -0.209 30.104 30.300 0.022 0.000 0.876 210 R HN 0.694 nan 8.270 nan 0.000 0.457 211 E N 0.190 120.334 120.200 -0.094 0.000 2.028 211 E HA -0.156 4.194 4.350 -0.001 0.000 0.191 211 E C 2.151 178.714 176.600 -0.061 0.000 0.988 211 E CA 1.670 58.029 56.400 -0.067 0.000 0.799 211 E CB 0.082 29.734 29.700 -0.080 0.000 0.755 211 E HN 0.243 nan 8.360 nan 0.000 0.447 212 V N -0.257 119.599 119.914 -0.096 0.000 2.302 212 V HA -0.078 4.041 4.120 -0.001 0.000 0.243 212 V C 0.717 176.788 176.094 -0.038 0.000 1.036 212 V CA 0.918 63.168 62.300 -0.083 0.000 1.020 212 V CB -0.496 31.246 31.823 -0.136 0.000 0.657 212 V HN 0.017 nan 8.190 nan 0.000 0.453 213 E N 0.712 120.904 120.200 -0.015 0.000 2.313 213 E HA 0.276 4.625 4.350 -0.001 0.000 0.276 213 E C 0.781 177.428 176.600 0.077 0.000 1.031 213 E CA -0.401 56.036 56.400 0.062 0.000 0.857 213 E CB 1.407 31.211 29.700 0.173 0.000 1.040 213 E HN 0.399 nan 8.360 nan 0.000 0.408 214 R N 1.825 122.364 120.500 0.065 0.000 2.120 214 R HA -0.136 4.203 4.340 -0.001 0.000 0.234 214 R C 0.699 177.046 176.300 0.078 0.000 1.123 214 R CA 1.360 57.495 56.100 0.058 0.000 0.975 214 R CB -0.200 30.127 30.300 0.045 0.000 0.866 214 R HN 0.500 nan 8.270 nan 0.000 0.446 215 N N -0.582 118.180 118.700 0.103 0.000 2.651 215 N HA -0.054 4.685 4.740 -0.001 0.000 0.277 215 N C 0.041 175.636 175.510 0.141 0.000 1.787 215 N CA -0.437 52.677 53.050 0.108 0.000 0.818 215 N CB -0.440 38.090 38.487 0.071 0.000 1.316 215 N HN 0.002 nan 8.380 nan 0.000 0.503 216 F N 1.810 121.787 119.950 0.046 0.000 2.115 216 F HA -0.227 4.300 4.527 -0.000 0.000 0.300 216 F C 1.353 177.226 175.800 0.121 0.000 1.092 216 F CA 1.841 59.878 58.000 0.062 0.000 1.245 216 F CB 0.036 39.046 39.000 0.018 0.000 0.995 216 F HN 0.102 nan 8.300 nan 0.000 0.481 217 D N 0.262 120.638 120.400 -0.040 0.000 2.137 217 D HA -0.279 4.360 4.640 -0.001 0.000 0.189 217 D C 2.307 178.557 176.300 -0.084 0.000 0.998 217 D CA 2.008 55.956 54.000 -0.087 0.000 0.839 217 D CB -0.603 40.234 40.800 0.061 0.000 0.962 217 D HN 0.172 nan 8.370 nan 0.000 0.446 218 R N 1.440 121.932 120.500 -0.014 0.000 2.103 218 R HA -0.092 4.248 4.340 -0.001 0.000 0.242 218 R C 2.191 178.504 176.300 0.023 0.000 1.142 218 R CA 1.344 57.449 56.100 0.008 0.000 0.960 218 R CB -0.478 29.840 30.300 0.031 0.000 0.858 218 R HN 0.080 nan 8.270 nan 0.000 0.439 219 R N -1.268 119.244 120.500 0.019 0.000 2.083 219 R HA -0.191 4.149 4.340 -0.001 0.000 0.237 219 R C 2.034 178.436 176.300 0.170 0.000 1.137 219 R CA 1.792 57.965 56.100 0.122 0.000 0.951 219 R CB -0.577 29.781 30.300 0.097 0.000 0.851 219 R HN 0.310 nan 8.270 nan 0.000 0.434 220 Y N 1.786 121.918 120.300 -0.279 0.000 2.224 220 Y HA -0.215 4.335 4.550 -0.000 0.000 0.289 220 Y C 1.969 177.856 175.900 -0.022 0.000 1.146 220 Y CA 1.581 59.531 58.100 -0.251 0.000 1.182 220 Y CB -0.432 37.673 38.460 -0.592 0.000 0.983 220 Y HN 0.135 nan 8.280 nan 0.000 0.524 221 E N -0.650 119.489 120.200 -0.100 0.000 2.033 221 E HA -0.254 4.096 4.350 -0.001 0.000 0.199 221 E C 2.276 178.815 176.600 -0.103 0.000 1.011 221 E CA 2.351 58.668 56.400 -0.138 0.000 0.815 221 E CB -0.513 29.150 29.700 -0.062 0.000 0.755 221 E HN 0.367 nan 8.360 nan 0.000 0.451 222 V N 0.087 120.000 119.914 -0.002 0.000 2.913 222 V HA -0.187 3.933 4.120 -0.001 0.000 0.260 222 V C 1.804 177.829 176.094 -0.114 0.000 1.098 222 V CA 1.642 63.950 62.300 0.014 0.000 1.121 222 V CB -0.535 31.376 31.823 0.147 0.000 0.714 222 V HN 0.415 nan 8.190 nan 0.000 0.487 223 Y N 1.637 121.785 120.300 -0.253 0.000 2.153 223 Y HA -0.046 4.504 4.550 -0.000 0.000 0.289 223 Y C 2.697 178.360 175.900 -0.396 0.000 1.127 223 Y CA 2.110 59.936 58.100 -0.456 0.000 1.131 223 Y CB -0.195 38.141 38.460 -0.207 0.000 0.995 223 Y HN 0.152 nan 8.280 nan 0.000 0.505 224 R N 0.271 120.619 120.500 -0.253 0.000 2.083 224 R HA -0.229 4.111 4.340 -0.001 0.000 0.237 224 R C 2.197 178.346 176.300 -0.253 0.000 1.137 224 R CA 1.454 57.380 56.100 -0.290 0.000 0.951 224 R CB -0.825 29.303 30.300 -0.288 0.000 0.851 224 R HN 0.421 nan 8.270 nan 0.000 0.434 225 N N 1.164 119.751 118.700 -0.188 0.000 2.061 225 N HA -0.180 4.560 4.740 -0.001 0.000 0.193 225 N C 1.687 177.133 175.510 -0.107 0.000 1.030 225 N CA 1.422 54.413 53.050 -0.098 0.000 0.856 225 N CB -0.045 38.426 38.487 -0.026 0.000 1.023 225 N HN 0.053 nan 8.380 nan 0.000 0.424 226 L N 1.597 122.695 121.223 -0.208 0.000 2.046 226 L HA -0.084 4.256 4.340 -0.001 0.000 0.208 226 L C 2.375 179.134 176.870 -0.186 0.000 1.077 226 L CA 1.486 56.204 54.840 -0.204 0.000 0.747 226 L CB -1.074 40.699 42.059 -0.476 0.000 0.896 226 L HN 0.127 nan 8.230 nan 0.000 0.432 227 K N -0.285 119.855 120.400 -0.434 0.000 2.057 227 K HA -0.173 4.147 4.320 -0.001 0.000 0.206 227 K C 1.868 178.376 176.600 -0.152 0.000 1.050 227 K CA 0.863 56.925 56.287 -0.374 0.000 0.935 227 K CB -0.401 31.685 32.500 -0.690 0.000 0.715 227 K HN 0.400 nan 8.250 nan 0.000 0.439 228 E N 1.087 121.213 120.200 -0.123 0.000 2.455 228 E HA -0.166 4.184 4.350 -0.001 0.000 0.202 228 E C 0.775 177.329 176.600 -0.078 0.000 1.045 228 E CA 0.641 57.009 56.400 -0.052 0.000 0.872 228 E CB 0.170 29.846 29.700 -0.039 0.000 0.792 228 E HN 0.192 nan 8.360 nan 0.000 0.542 229 R N -1.262 119.166 120.500 -0.119 0.000 2.432 229 R HA 0.145 4.485 4.340 -0.001 0.000 0.260 229 R C 0.917 176.980 176.300 -0.395 0.000 0.935 229 R CA 0.459 56.427 56.100 -0.220 0.000 1.080 229 R CB 0.840 31.026 30.300 -0.190 0.000 1.155 229 R HN 0.176 nan 8.270 nan 0.000 0.531 230 G N 1.039 109.689 108.800 -0.249 0.000 2.137 230 G HA2 -0.293 3.667 3.960 -0.001 0.000 0.237 230 G HA3 -0.293 3.667 3.960 -0.001 0.000 0.237 230 G C -0.062 174.693 174.900 -0.242 0.000 1.002 230 G CA -0.285 44.682 45.100 -0.223 0.000 0.702 230 G HN 0.258 nan 8.290 nan 0.000 0.515 231 F N -0.547 119.327 119.950 -0.126 0.000 2.397 231 F HA 0.556 5.082 4.527 -0.001 0.000 0.331 231 F C 0.859 176.585 175.800 -0.124 0.000 1.090 231 F CA -1.212 56.711 58.000 -0.129 0.000 1.065 231 F CB 1.940 40.805 39.000 -0.225 0.000 1.184 231 F HN -0.069 nan 8.300 nan 0.000 0.499 232 V N 4.528 124.580 119.914 0.230 0.000 2.368 232 V HA 0.198 4.318 4.120 -0.001 0.000 0.266 232 V C -0.402 175.785 176.094 0.154 0.000 1.045 232 V CA -0.532 61.837 62.300 0.114 0.000 0.899 232 V CB 0.895 32.766 31.823 0.080 0.000 1.006 232 V HN 0.416 nan 8.190 nan 0.000 0.470 233 V N 6.362 126.246 119.914 -0.050 0.000 2.347 233 V HA 0.502 4.621 4.120 -0.001 0.000 0.280 233 V C 0.156 176.370 176.094 0.200 0.000 1.021 233 V CA -0.774 61.499 62.300 -0.046 0.000 0.847 233 V CB 0.974 32.514 31.823 -0.472 0.000 0.990 233 V HN 0.789 nan 8.190 nan 0.000 0.444 234 K N 1.571 122.166 120.400 0.324 0.000 2.352 234 K HA 0.557 4.876 4.320 -0.001 0.000 0.240 234 K C -0.052 176.803 176.600 0.425 0.000 1.017 234 K CA -0.839 55.678 56.287 0.384 0.000 0.851 234 K CB 2.016 34.764 32.500 0.412 0.000 1.261 234 K HN 0.580 nan 8.250 nan 0.000 0.451 235 T N -0.522 114.254 114.554 0.370 0.000 2.940 235 T HA 0.128 4.478 4.350 -0.001 0.000 0.309 235 T C 0.857 175.739 174.700 0.304 0.000 1.056 235 T CA 0.211 62.499 62.100 0.313 0.000 1.137 235 T CB 0.175 69.193 68.868 0.251 0.000 0.976 235 T HN 0.697 nan 8.240 nan 0.000 0.547 236 G N 2.998 111.942 108.800 0.240 0.000 3.651 236 G HA2 0.143 4.103 3.960 -0.001 0.000 0.279 236 G HA3 0.143 4.103 3.960 -0.001 0.000 0.279 236 G C 0.821 175.873 174.900 0.254 0.000 1.024 236 G CA -0.319 44.949 45.100 0.280 0.000 0.813 236 G HN 0.773 nan 8.290 nan 0.000 0.518 237 F N 2.143 122.144 119.950 0.085 0.000 2.091 237 F HA -0.118 4.408 4.527 -0.001 0.000 0.299 237 F C 2.280 178.075 175.800 -0.009 0.000 1.103 237 F CA 1.596 59.613 58.000 0.028 0.000 1.228 237 F CB 0.267 39.276 39.000 0.016 0.000 0.984 237 F HN 0.002 nan 8.300 nan 0.000 0.477 238 K N -0.415 119.995 120.400 0.017 0.000 2.589 238 K HA -0.154 4.166 4.320 -0.001 0.000 0.195 238 K C 0.743 176.962 176.600 -0.634 0.000 1.040 238 K CA 1.002 57.096 56.287 -0.322 0.000 0.950 238 K CB -0.575 31.714 32.500 -0.352 0.000 0.781 238 K HN 0.393 nan 8.250 nan 0.000 0.486 239 F N -1.066 118.797 119.950 -0.146 0.000 2.798 239 F HA 0.204 4.731 4.527 -0.000 0.000 0.328 239 F C 1.295 176.991 175.800 -0.174 0.000 1.098 239 F CA 0.023 57.945 58.000 -0.130 0.000 1.172 239 F CB 1.082 40.031 39.000 -0.086 0.000 1.072 239 F HN 0.086 nan 8.300 nan 0.000 0.555 240 G N 1.278 109.999 108.800 -0.133 0.000 2.162 240 G HA2 -0.277 3.682 3.960 -0.001 0.000 0.260 240 G HA3 -0.277 3.682 3.960 -0.001 0.000 0.260 240 G C 0.222 175.072 174.900 -0.082 0.000 0.976 240 G CA 0.431 45.431 45.100 -0.167 0.000 0.655 240 G HN 0.567 nan 8.290 nan 0.000 0.533 241 S N -1.235 114.447 115.700 -0.030 0.000 2.607 241 S HA 0.739 5.209 4.470 -0.001 0.000 0.303 241 S C 0.837 175.383 174.600 -0.090 0.000 1.086 241 S CA 0.390 58.551 58.200 -0.065 0.000 0.995 241 S CB 2.559 65.711 63.200 -0.081 0.000 1.084 241 S HN 0.122 nan 8.310 nan 0.000 0.507 242 E N 0.842 120.925 120.200 -0.195 0.000 2.033 242 E HA 0.068 4.417 4.350 -0.001 0.000 0.199 242 E C -0.493 175.722 176.600 -0.640 0.000 1.011 242 E CA 1.746 57.858 56.400 -0.481 0.000 0.815 242 E CB -0.106 29.212 29.700 -0.637 0.000 0.755 242 E HN 0.690 nan 8.360 nan 0.000 0.451 243 F N -1.722 118.248 119.950 0.034 0.000 2.620 243 F HA 0.469 4.995 4.527 -0.001 0.000 0.320 243 F C -0.001 175.769 175.800 -0.050 0.000 1.069 243 F CA -1.224 56.795 58.000 0.033 0.000 0.953 243 F CB 1.455 40.463 39.000 0.013 0.000 1.322 243 F HN -0.314 nan 8.300 nan 0.000 0.479 244 R N 1.668 122.271 120.500 0.173 0.000 2.371 244 R HA 0.710 5.050 4.340 -0.001 0.000 0.312 244 R C -2.315 173.872 176.300 -0.187 0.000 0.980 244 R CA -0.338 55.711 56.100 -0.086 0.000 0.867 244 R CB 1.287 31.587 30.300 0.001 0.000 1.163 244 R HN 0.584 nan 8.270 nan 0.000 0.492 245 V N 5.209 124.927 119.914 -0.327 0.000 2.532 245 V HA 0.436 4.555 4.120 -0.001 0.000 0.295 245 V C -0.970 174.895 176.094 -0.382 0.000 1.041 245 V CA -0.558 61.535 62.300 -0.344 0.000 0.926 245 V CB 1.360 32.850 31.823 -0.554 0.000 0.992 245 V HN 0.612 nan 8.190 nan 0.000 0.457 246 Y N 3.113 123.416 120.300 0.005 0.000 2.409 246 Y HA 0.513 5.063 4.550 -0.001 0.000 0.343 246 Y C 1.160 177.242 175.900 0.303 0.000 0.973 246 Y CA -0.949 57.213 58.100 0.103 0.000 1.064 246 Y CB 1.666 40.141 38.460 0.024 0.000 1.207 246 Y HN 0.420 nan 8.280 nan 0.000 0.452 247 R N 1.472 122.247 120.500 0.459 0.000 2.115 247 R HA -0.000 4.339 4.340 -0.001 0.000 0.226 247 R C 0.075 176.482 176.300 0.177 0.000 1.100 247 R CA 0.942 57.273 56.100 0.387 0.000 0.980 247 R CB 0.339 30.817 30.300 0.297 0.000 0.875 247 R HN 0.540 nan 8.270 nan 0.000 0.445 248 K N 0.067 120.567 120.400 0.166 0.000 2.592 248 K HA 0.109 4.428 4.320 -0.001 0.000 0.259 248 K C -2.033 174.569 176.600 0.003 0.000 0.937 248 K CA -0.303 56.025 56.287 0.069 0.000 0.874 248 K CB 1.737 34.260 32.500 0.037 0.000 1.339 248 K HN -0.160 nan 8.250 nan 0.000 0.425 249 V N 4.891 124.744 119.914 -0.102 0.000 2.407 249 V HA 0.268 4.387 4.120 -0.001 0.000 0.291 249 V C 0.846 176.781 176.094 -0.266 0.000 1.018 249 V CA -0.545 61.545 62.300 -0.350 0.000 0.842 249 V CB 1.443 32.771 31.823 -0.825 0.000 0.996 249 V HN 0.875 nan 8.190 nan 0.000 0.426 250 E N 2.549 122.642 120.200 -0.178 0.000 2.057 250 E HA 0.065 4.415 4.350 -0.001 0.000 0.190 250 E C 0.990 177.656 176.600 0.111 0.000 0.969 250 E CA 0.805 57.206 56.400 0.003 0.000 0.812 250 E CB 0.413 30.113 29.700 -0.001 0.000 0.777 250 E HN 0.624 nan 8.360 nan 0.000 0.455 251 S N 0.282 115.948 115.700 -0.057 0.000 2.715 251 S HA 0.224 4.693 4.470 -0.001 0.000 0.307 251 S C 0.981 175.476 174.600 -0.176 0.000 1.119 251 S CA -0.286 57.953 58.200 0.067 0.000 0.937 251 S CB 1.902 65.129 63.200 0.046 0.000 1.150 251 S HN 0.047 nan 8.310 nan 0.000 0.521 252 V N -0.606 119.350 119.914 0.071 0.000 3.305 252 V HA 0.128 4.247 4.120 -0.001 0.000 0.269 252 V C 1.032 177.109 176.094 -0.029 0.000 1.157 252 V CA 1.445 63.738 62.300 -0.011 0.000 1.157 252 V CB -0.962 30.942 31.823 0.136 0.000 0.772 252 V HN 0.764 nan 8.190 nan 0.000 0.498 253 D N 0.892 121.290 120.400 -0.005 0.000 2.347 253 D HA -0.057 4.583 4.640 -0.001 0.000 0.215 253 D C 1.406 177.756 176.300 0.083 0.000 0.976 253 D CA 1.035 55.063 54.000 0.046 0.000 0.884 253 D CB 0.102 40.938 40.800 0.061 0.000 0.915 253 D HN 0.526 nan 8.370 nan 0.000 0.526 254 D N 0.236 120.625 120.400 -0.019 0.000 2.240 254 D HA 0.024 4.664 4.640 -0.001 0.000 0.206 254 D C 2.421 178.749 176.300 0.048 0.000 0.963 254 D CA -0.030 54.000 54.000 0.050 0.000 0.863 254 D CB 0.028 40.743 40.800 -0.142 0.000 0.973 254 D HN 0.191 nan 8.370 nan 0.000 0.501 255 L N 1.397 122.531 121.223 -0.148 0.000 2.064 255 L HA -0.173 4.167 4.340 -0.001 0.000 0.216 255 L C -0.612 176.355 176.870 0.161 0.000 1.077 255 L CA 1.399 56.192 54.840 -0.079 0.000 0.766 255 L CB -1.746 40.274 42.059 -0.065 0.000 0.890 255 L HN 0.131 nan 8.230 nan 0.000 0.435 256 P HA -0.076 nan 4.420 nan 0.000 0.249 256 P C -0.251 176.815 177.300 -0.389 0.000 1.241 256 P CA 1.029 63.999 63.100 -0.217 0.000 0.781 256 P CB -0.224 31.250 31.700 -0.376 0.000 1.088 257 H N -1.074 118.101 119.070 0.175 0.000 2.551 257 H HA 0.207 4.762 4.556 -0.001 0.000 0.238 257 H C 0.482 175.799 175.328 -0.019 0.000 1.345 257 H CA -0.450 55.638 56.048 0.067 0.000 1.105 257 H CB 0.054 29.845 29.762 0.048 0.000 1.805 257 H HN 0.008 nan 8.280 nan 0.000 0.553 258 S N 0.164 115.749 115.700 -0.192 0.000 2.576 258 S HA -0.029 4.441 4.470 -0.001 0.000 0.272 258 S C 1.207 175.581 174.600 -0.377 0.000 1.352 258 S CA -0.449 57.339 58.200 -0.686 0.000 1.021 258 S CB 1.417 63.994 63.200 -1.037 0.000 0.887 258 S HN 0.647 nan 8.310 nan 0.000 0.542 259 E N 0.307 120.294 120.200 -0.355 0.000 2.201 259 E HA 0.073 4.423 4.350 -0.001 0.000 0.193 259 E C -0.428 175.792 176.600 -0.632 0.000 0.957 259 E CA 0.534 56.660 56.400 -0.457 0.000 0.858 259 E CB -0.090 29.299 29.700 -0.518 0.000 0.816 259 E HN 0.769 nan 8.360 nan 0.000 0.475 260 Y N 0.174 120.274 120.300 -0.332 0.000 2.587 260 Y HA 0.524 5.074 4.550 -0.001 0.000 0.337 260 Y C -0.372 175.304 175.900 -0.373 0.000 1.065 260 Y CA -1.411 56.491 58.100 -0.330 0.000 1.126 260 Y CB 1.204 39.441 38.460 -0.371 0.000 1.279 260 Y HN -0.131 nan 8.280 nan 0.000 0.489 261 L N 2.023 123.152 121.223 -0.156 0.000 2.372 261 L HA 0.556 4.896 4.340 -0.001 0.000 0.274 261 L C -1.026 175.738 176.870 -0.176 0.000 0.988 261 L CA -0.769 53.945 54.840 -0.210 0.000 0.833 261 L CB 1.631 43.534 42.059 -0.259 0.000 1.236 261 L HN 0.436 nan 8.230 nan 0.000 0.410 262 V N 3.239 123.093 119.914 -0.100 0.000 2.398 262 V HA 0.529 4.649 4.120 -0.001 0.000 0.286 262 V C -0.620 175.437 176.094 -0.061 0.000 1.026 262 V CA -0.633 61.631 62.300 -0.059 0.000 0.868 262 V CB 1.865 33.735 31.823 0.078 0.000 0.982 262 V HN 0.591 nan 8.190 nan 0.000 0.443 263 D N 3.242 123.549 120.400 -0.154 0.000 2.350 263 D HA 0.562 5.201 4.640 -0.001 0.000 0.245 263 D C -0.488 175.849 176.300 0.062 0.000 1.036 263 D CA -0.227 53.709 54.000 -0.106 0.000 0.848 263 D CB 2.266 42.926 40.800 -0.233 0.000 1.307 263 D HN 0.366 nan 8.370 nan 0.000 0.469 264 I N 2.263 122.891 120.570 0.096 0.000 2.291 264 I HA 0.315 4.485 4.170 -0.001 0.000 0.290 264 I C 0.909 177.122 176.117 0.161 0.000 1.050 264 I CA -0.128 61.260 61.300 0.146 0.000 1.245 264 I CB 1.383 39.453 38.000 0.118 0.000 1.405 264 I HN 0.464 nan 8.210 nan 0.000 0.478 265 A N 4.650 127.603 122.820 0.222 0.000 1.963 265 A HA 0.050 4.370 4.320 -0.001 0.000 0.207 265 A C 0.478 178.140 177.584 0.130 0.000 1.243 265 A CA 0.135 52.282 52.037 0.183 0.000 0.728 265 A CB -0.292 18.836 19.000 0.214 0.000 0.895 265 A HN 0.851 nan 8.150 nan 0.000 0.467 266 D N -0.360 120.145 120.400 0.175 0.000 8.181 266 D HA -0.102 4.538 4.640 -0.001 0.000 0.116 266 D C 0.371 176.729 176.300 0.097 0.000 1.160 266 D CA 1.229 55.328 54.000 0.165 0.000 0.871 266 D CB -1.032 39.835 40.800 0.112 0.000 1.705 266 D HN 0.649 nan 8.370 nan 0.000 0.974 267 S N 0.872 116.620 115.700 0.080 0.000 2.361 267 S HA -0.346 4.123 4.470 -0.001 0.000 0.247 267 S C 0.617 175.227 174.600 0.016 0.000 1.218 267 S CA 1.118 59.343 58.200 0.040 0.000 1.502 267 S CB -1.041 62.185 63.200 0.044 0.000 1.893 267 S HN 0.868 nan 8.310 nan 0.000 0.610 268 R N 1.404 121.916 120.500 0.019 0.000 2.641 268 R HA 0.297 4.636 4.340 -0.001 0.000 0.269 268 R C 0.113 176.397 176.300 -0.026 0.000 1.074 268 R CA 0.086 56.188 56.100 0.004 0.000 1.133 268 R CB 0.260 30.570 30.300 0.017 0.000 1.029 268 R HN 0.409 nan 8.270 nan 0.000 0.488 269 E N 2.748 122.929 120.200 -0.032 0.000 1.941 269 E HA 0.081 4.431 4.350 -0.001 0.000 0.275 269 E C -0.301 176.255 176.600 -0.074 0.000 1.113 269 E CA -0.354 56.013 56.400 -0.054 0.000 0.878 269 E CB 0.421 30.097 29.700 -0.041 0.000 1.070 269 E HN 0.212 nan 8.360 nan 0.000 0.399 270 I N 3.094 123.593 120.570 -0.119 0.000 2.588 270 I HA 0.084 4.253 4.170 -0.001 0.000 0.283 270 I C 0.807 176.826 176.117 -0.163 0.000 1.119 270 I CA 0.131 61.334 61.300 -0.162 0.000 1.419 270 I CB 0.532 38.351 38.000 -0.301 0.000 1.394 270 I HN 0.354 nan 8.210 nan 0.000 0.562 271 R N 5.081 125.500 120.500 -0.134 0.000 2.265 271 R HA 0.284 4.624 4.340 -0.001 0.000 0.314 271 R C 1.216 177.423 176.300 -0.155 0.000 1.053 271 R CA -0.483 55.548 56.100 -0.116 0.000 0.931 271 R CB 0.921 31.176 30.300 -0.075 0.000 1.024 271 R HN 0.568 nan 8.270 nan 0.000 0.457 272 L N 3.320 124.451 121.223 -0.153 0.000 2.081 272 L HA -0.303 4.036 4.340 -0.001 0.000 0.212 272 L C 1.596 178.390 176.870 -0.126 0.000 1.080 272 L CA 1.349 56.084 54.840 -0.174 0.000 0.754 272 L CB -0.373 41.621 42.059 -0.108 0.000 0.893 272 L HN 0.684 nan 8.230 nan 0.000 0.433 273 I N -0.317 120.206 120.570 -0.077 0.000 2.208 273 I HA -0.289 3.881 4.170 -0.001 0.000 0.245 273 I C 2.132 178.218 176.117 -0.051 0.000 1.097 273 I CA 1.486 62.760 61.300 -0.044 0.000 1.363 273 I CB -0.679 37.301 38.000 -0.033 0.000 1.051 273 I HN 0.193 nan 8.210 nan 0.000 0.413 274 D N 0.498 120.856 120.400 -0.069 0.000 2.117 274 D HA -0.145 4.495 4.640 -0.001 0.000 0.198 274 D C 2.329 178.586 176.300 -0.072 0.000 0.982 274 D CA 1.084 55.051 54.000 -0.055 0.000 0.828 274 D CB -0.444 40.326 40.800 -0.050 0.000 0.967 274 D HN 0.272 nan 8.370 nan 0.000 0.464 275 L N 0.897 122.018 121.223 -0.171 0.000 1.989 275 L HA -0.232 4.107 4.340 -0.001 0.000 0.211 275 L C 2.371 179.103 176.870 -0.230 0.000 1.071 275 L CA 1.747 56.414 54.840 -0.287 0.000 0.749 275 L CB -0.320 41.361 42.059 -0.630 0.000 0.890 275 L HN -0.026 nan 8.230 nan 0.000 0.431 276 A N -0.176 122.549 122.820 -0.157 0.000 1.917 276 A HA -0.334 3.985 4.320 -0.001 0.000 0.219 276 A C 2.374 180.007 177.584 0.081 0.000 1.182 276 A CA 2.294 54.373 52.037 0.069 0.000 0.633 276 A CB -0.754 18.334 19.000 0.146 0.000 0.819 276 A HN 0.560 nan 8.150 nan 0.000 0.448 277 R N -0.482 120.035 120.500 0.028 0.000 2.062 277 R HA -0.046 4.294 4.340 -0.001 0.000 0.231 277 R C 2.341 178.662 176.300 0.035 0.000 1.136 277 R CA 1.634 57.753 56.100 0.031 0.000 0.948 277 R CB -0.556 29.749 30.300 0.009 0.000 0.845 277 R HN 0.391 nan 8.270 nan 0.000 0.430 278 A N 0.591 123.427 122.820 0.026 0.000 1.873 278 A HA -0.155 4.165 4.320 -0.001 0.000 0.218 278 A C 2.339 179.947 177.584 0.041 0.000 1.193 278 A CA 2.007 54.061 52.037 0.028 0.000 0.629 278 A CB -0.916 18.122 19.000 0.065 0.000 0.826 278 A HN 0.251 nan 8.150 nan 0.000 0.447 279 V N -0.052 119.901 119.914 0.066 0.000 2.332 279 V HA -0.286 3.833 4.120 -0.001 0.000 0.248 279 V C 2.663 178.842 176.094 0.141 0.000 1.055 279 V CA 2.511 64.885 62.300 0.123 0.000 1.038 279 V CB -0.907 31.017 31.823 0.169 0.000 0.651 279 V HN 0.664 nan 8.190 nan 0.000 0.450 280 R N -0.041 120.541 120.500 0.137 0.000 2.083 280 R HA -0.131 4.209 4.340 -0.001 0.000 0.237 280 R C 2.266 178.612 176.300 0.076 0.000 1.137 280 R CA 1.698 57.866 56.100 0.113 0.000 0.951 280 R CB -0.605 29.752 30.300 0.094 0.000 0.851 280 R HN 0.470 nan 8.270 nan 0.000 0.434 281 L N -0.192 121.068 121.223 0.061 0.000 1.970 281 L HA -0.194 4.146 4.340 -0.001 0.000 0.212 281 L C 2.278 179.180 176.870 0.053 0.000 1.071 281 L CA 1.880 56.755 54.840 0.060 0.000 0.751 281 L CB -0.819 41.276 42.059 0.061 0.000 0.889 281 L HN 0.461 nan 8.230 nan 0.000 0.432 282 A N -0.610 122.224 122.820 0.024 0.000 1.896 282 A HA -0.380 3.940 4.320 -0.001 0.000 0.220 282 A C 2.050 179.632 177.584 -0.003 0.000 1.206 282 A CA 2.416 54.438 52.037 -0.025 0.000 0.647 282 A CB -0.867 18.111 19.000 -0.036 0.000 0.828 282 A HN 0.583 nan 8.150 nan 0.000 0.455 283 Q N -0.535 119.288 119.800 0.039 0.000 2.077 283 Q HA -0.206 4.133 4.340 -0.001 0.000 0.206 283 Q C 2.001 178.021 176.000 0.034 0.000 0.989 283 Q CA 2.249 58.079 55.803 0.046 0.000 0.853 283 Q CB -0.333 28.451 28.738 0.077 0.000 0.907 283 Q HN 0.745 nan 8.270 nan 0.000 0.418 284 N N -1.054 117.672 118.700 0.043 0.000 2.104 284 N HA -0.131 4.609 4.740 -0.001 0.000 0.190 284 N C 1.136 176.675 175.510 0.047 0.000 1.024 284 N CA 1.046 54.123 53.050 0.044 0.000 0.853 284 N CB -0.174 38.343 38.487 0.050 0.000 1.008 284 N HN 0.124 nan 8.380 nan 0.000 0.424 285 V N 1.521 121.467 119.914 0.052 0.000 3.646 285 V HA 0.097 4.217 4.120 -0.001 0.000 0.277 285 V C -0.372 175.728 176.094 0.011 0.000 1.274 285 V CA 0.037 62.375 62.300 0.064 0.000 1.164 285 V CB -0.845 31.057 31.823 0.131 0.000 0.926 285 V HN 0.389 nan 8.190 nan 0.000 0.442 286 R N 0.197 120.694 120.500 -0.005 0.000 3.209 286 R HA -0.169 4.170 4.340 -0.001 0.000 0.252 286 R C -0.173 176.075 176.300 -0.086 0.000 0.958 286 R CA 0.684 56.767 56.100 -0.028 0.000 0.651 286 R CB -2.240 28.056 30.300 -0.006 0.000 1.142 286 R HN 0.539 nan 8.270 nan 0.000 0.441 287 K N 0.484 120.814 120.400 -0.117 0.000 2.439 287 K HA 0.550 4.870 4.320 -0.001 0.000 0.260 287 K C -0.259 176.244 176.600 -0.163 0.000 1.032 287 K CA -1.110 55.055 56.287 -0.203 0.000 0.882 287 K CB 1.864 34.189 32.500 -0.292 0.000 1.420 287 K HN 0.031 nan 8.250 nan 0.000 0.455 288 R N 1.130 121.501 120.500 -0.214 0.000 2.387 288 R HA 0.330 4.670 4.340 -0.001 0.000 0.314 288 R C -0.721 175.541 176.300 -0.063 0.000 0.958 288 R CA -1.059 54.980 56.100 -0.101 0.000 0.846 288 R CB 1.349 31.580 30.300 -0.115 0.000 1.147 288 R HN 0.407 nan 8.270 nan 0.000 0.447 289 M N 3.736 123.325 119.600 -0.018 0.000 2.156 289 M HA 0.160 4.640 4.480 -0.001 0.000 0.345 289 M C -1.119 175.131 176.300 -0.084 0.000 1.398 289 M CA -0.368 54.877 55.300 -0.092 0.000 1.148 289 M CB 0.723 33.309 32.600 -0.024 0.000 1.663 289 M HN 0.237 nan 8.290 nan 0.000 0.464 290 V N 6.735 126.522 119.914 -0.210 0.000 2.495 290 V HA 0.532 4.651 4.120 -0.001 0.000 0.298 290 V C -0.875 175.068 176.094 -0.252 0.000 1.031 290 V CA -0.598 61.639 62.300 -0.103 0.000 0.871 290 V CB 1.592 33.374 31.823 -0.068 0.000 0.988 290 V HN 0.606 nan 8.190 nan 0.000 0.432 291 F N 2.597 122.654 119.950 0.178 0.000 2.458 291 F HA 0.750 5.277 4.527 -0.001 0.000 0.336 291 F C 0.540 176.508 175.800 0.280 0.000 1.114 291 F CA -0.636 57.482 58.000 0.197 0.000 0.987 291 F CB 1.720 40.829 39.000 0.182 0.000 1.130 291 F HN 0.528 nan 8.300 nan 0.000 0.458 292 A N 4.193 127.240 122.820 0.378 0.000 2.260 292 A HA 0.636 4.956 4.320 -0.001 0.000 0.308 292 A C -1.485 176.204 177.584 0.175 0.000 1.254 292 A CA -0.505 51.652 52.037 0.201 0.000 0.874 292 A CB -0.238 18.866 19.000 0.173 0.000 1.153 292 A HN 0.779 nan 8.150 nan 0.000 0.527 293 Y N 1.487 121.727 120.300 -0.101 0.000 2.338 293 Y HA 0.620 5.169 4.550 -0.001 0.000 0.333 293 Y C 0.694 176.514 175.900 -0.134 0.000 0.968 293 Y CA -0.516 57.544 58.100 -0.065 0.000 1.123 293 Y CB 0.742 39.193 38.460 -0.015 0.000 1.165 293 Y HN 1.603 nan 8.280 nan 0.000 0.452 294 G N 3.929 112.633 108.800 -0.161 0.000 2.583 294 G HA2 -0.333 3.626 3.960 -0.001 0.000 0.292 294 G HA3 -0.333 3.626 3.960 -0.001 0.000 0.292 294 G C 0.400 175.085 174.900 -0.359 0.000 1.203 294 G CA 0.476 45.439 45.100 -0.228 0.000 0.987 294 G HN 0.778 nan 8.290 nan 0.000 0.554 295 K N 1.654 121.824 120.400 -0.384 0.000 2.410 295 K HA 0.153 4.472 4.320 -0.001 0.000 0.200 295 K C 0.508 176.776 176.600 -0.554 0.000 1.023 295 K CA -0.048 56.010 56.287 -0.382 0.000 1.149 295 K CB 0.129 32.498 32.500 -0.218 0.000 0.859 295 K HN 0.414 nan 8.250 nan 0.000 0.514 296 N N 0.461 118.672 118.700 -0.816 0.000 2.525 296 N HA 0.339 5.078 4.740 -0.001 0.000 0.288 296 N C -0.983 173.956 175.510 -0.951 0.000 1.242 296 N CA -0.397 52.153 53.050 -0.834 0.000 0.905 296 N CB 0.999 38.902 38.487 -0.974 0.000 1.258 296 N HN -0.113 nan 8.380 nan 0.000 0.551 297 Y N 0.187 120.421 120.300 -0.109 0.000 2.361 297 Y HA 0.412 4.962 4.550 -0.001 0.000 0.328 297 Y C -0.422 175.590 175.900 0.187 0.000 1.044 297 Y CA -0.595 57.554 58.100 0.082 0.000 1.085 297 Y CB 1.881 40.324 38.460 -0.029 0.000 1.194 297 Y HN 0.160 nan 8.280 nan 0.000 0.438 298 L N 3.575 125.046 121.223 0.413 0.000 2.334 298 L HA 0.690 5.030 4.340 -0.001 0.000 0.276 298 L C -0.917 175.994 176.870 0.067 0.000 1.014 298 L CA -0.779 54.142 54.840 0.136 0.000 0.815 298 L CB 1.490 43.551 42.059 0.004 0.000 1.268 298 L HN 0.856 nan 8.230 nan 0.000 0.428 299 C N 3.655 122.777 119.300 -0.297 0.000 2.507 299 C HA 0.679 5.138 4.460 -0.001 0.000 0.319 299 C C -0.830 173.902 174.990 -0.432 0.000 1.208 299 C CA -0.647 58.201 59.018 -0.282 0.000 1.619 299 C CB 1.013 28.398 27.740 -0.592 0.000 2.230 299 C HN 0.612 nan 8.230 nan 0.000 0.492 300 F N 2.920 122.892 119.950 0.036 0.000 2.507 300 F HA 0.591 5.118 4.527 -0.000 0.000 0.325 300 F C 0.145 176.066 175.800 0.203 0.000 1.116 300 F CA -0.341 57.719 58.000 0.100 0.000 0.930 300 F CB 1.570 40.556 39.000 -0.025 0.000 1.146 300 F HN 0.580 nan 8.300 nan 0.000 0.447 301 E N 2.375 122.861 120.200 0.477 0.000 2.244 301 E HA 0.303 4.653 4.350 -0.001 0.000 0.260 301 E C -0.782 176.081 176.600 0.439 0.000 0.884 301 E CA -0.976 55.672 56.400 0.413 0.000 0.777 301 E CB 1.481 31.389 29.700 0.347 0.000 1.197 301 E HN 0.561 nan 8.360 nan 0.000 0.416 302 R N 2.841 123.594 120.500 0.421 0.000 2.522 302 R HA 0.195 4.535 4.340 -0.001 0.000 0.284 302 R C -0.402 175.968 176.300 0.116 0.000 1.032 302 R CA -0.060 56.152 56.100 0.188 0.000 1.049 302 R CB 0.320 30.667 30.300 0.078 0.000 0.956 302 R HN 0.308 nan 8.270 nan 0.000 0.422 303 V N 1.136 121.098 119.914 0.080 0.000 3.001 303 V HA 0.349 4.469 4.120 -0.001 0.000 0.314 303 V C 0.935 177.070 176.094 0.068 0.000 1.099 303 V CA -1.025 61.317 62.300 0.071 0.000 0.989 303 V CB 2.096 33.961 31.823 0.069 0.000 1.040 303 V HN 0.815 nan 8.190 nan 0.000 0.434 304 K N 0.323 120.747 120.400 0.040 0.000 2.026 304 K HA 0.051 4.371 4.320 -0.001 0.000 0.208 304 K C 0.306 176.931 176.600 0.042 0.000 1.048 304 K CA 2.179 58.492 56.287 0.043 0.000 0.929 304 K CB 0.069 32.576 32.500 0.011 0.000 0.713 304 K HN 0.798 nan 8.250 nan 0.000 0.439 305 V N 0.000 119.878 119.914 -0.061 0.000 2.409 305 V HA 0.000 4.120 4.120 -0.001 0.000 0.244 305 V CA 0.000 62.136 62.300 -0.273 0.000 1.235 305 V CB 0.000 31.663 31.823 -0.266 0.000 1.184 305 V HN 0.000 nan 8.190 nan 0.000 0.556