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 2dzp_1_B DATA FIRST_RESID 1 DATA SEQUENCE MFKDGSLIPY LTAGDPNKQS TLNFLLALDE YAGAIELGIP FSDPIADGKT DATA SEQUENCE IQESHYRALK NGFKLREAFW IVKEFRRHSS TPIVLMTYYN PIYRAGVRNF DATA SEQUENCE LAEAKASGVD GILVVDLPVF HAKEFTEIAR EEGIKTVFLA APNTPDERLK DATA SEQUENCE VIDDMTTGFV YLVSLYGTTX XXEEIPKTAY DLLRRAKRIC RNKVAVGFGV DATA SEQUENCE SKREHVVSLL KEGANGVVVG SALVKIIGEK GREATEFLKK KVEELLGI 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.257 176.300 -0.072 0.000 1.140 1 M CA 0.000 55.247 55.300 -0.088 0.000 0.988 1 M CB 0.000 32.729 32.600 0.215 0.000 1.302 2 F N -0.321 119.620 119.950 -0.014 0.000 2.620 2 F HA 0.765 5.291 4.527 -0.001 0.000 0.320 2 F C -0.373 175.408 175.800 -0.032 0.000 1.069 2 F CA -1.489 56.489 58.000 -0.037 0.000 0.953 2 F CB 0.541 39.481 39.000 -0.101 0.000 1.322 2 F HN -0.296 nan 8.300 nan 0.000 0.479 3 K N 0.822 121.366 120.400 0.240 0.000 2.319 3 K HA 0.147 4.467 4.320 -0.001 0.000 0.265 3 K C -0.883 175.855 176.600 0.230 0.000 1.000 3 K CA -0.491 55.886 56.287 0.152 0.000 0.943 3 K CB 0.263 32.827 32.500 0.106 0.000 0.950 3 K HN 0.517 nan 8.250 nan 0.000 0.485 4 D N 0.115 120.598 120.400 0.138 0.000 2.399 4 D HA 0.129 4.768 4.640 -0.001 0.000 0.241 4 D C 1.191 177.550 176.300 0.100 0.000 1.133 4 D CA 1.142 55.224 54.000 0.136 0.000 0.890 4 D CB 0.933 41.781 40.800 0.079 0.000 1.201 4 D HN 0.747 nan 8.370 nan 0.000 0.432 5 G N 1.180 110.025 108.800 0.076 0.000 2.176 5 G HA2 -0.277 3.683 3.960 -0.001 0.000 0.253 5 G HA3 -0.277 3.683 3.960 -0.001 0.000 0.253 5 G C 0.426 175.326 174.900 -0.000 0.000 0.979 5 G CA 0.287 45.406 45.100 0.032 0.000 0.641 5 G HN 0.504 nan 8.290 nan 0.000 0.530 6 S N 0.026 115.715 115.700 -0.018 0.000 2.549 6 S HA 0.452 4.921 4.470 -0.001 0.000 0.283 6 S C 0.405 174.894 174.600 -0.185 0.000 1.320 6 S CA -0.068 58.074 58.200 -0.097 0.000 1.058 6 S CB 1.443 64.550 63.200 -0.154 0.000 0.882 6 S HN 0.773 nan 8.310 nan 0.000 0.498 7 L N 5.052 126.208 121.223 -0.112 0.000 2.292 7 L HA 0.568 4.907 4.340 -0.001 0.000 0.284 7 L C -1.089 175.696 176.870 -0.141 0.000 1.065 7 L CA -0.441 54.334 54.840 -0.107 0.000 0.806 7 L CB 0.389 42.427 42.059 -0.035 0.000 1.175 7 L HN 0.605 nan 8.230 nan 0.000 0.431 8 I N 6.758 127.219 120.570 -0.181 0.000 2.428 8 I HA 0.342 4.511 4.170 -0.001 0.000 0.279 8 I C -2.208 173.869 176.117 -0.066 0.000 1.040 8 I CA -1.992 59.201 61.300 -0.179 0.000 1.171 8 I CB 1.178 38.974 38.000 -0.340 0.000 1.312 8 I HN 0.457 nan 8.210 nan 0.000 0.470 9 P HA -0.028 nan 4.420 nan 0.000 0.267 9 P C -1.309 176.013 177.300 0.036 0.000 1.200 9 P CA 0.271 63.381 63.100 0.015 0.000 0.772 9 P CB 0.318 32.023 31.700 0.009 0.000 0.855 10 Y N 3.622 123.913 120.300 -0.015 0.000 2.391 10 Y HA 0.671 5.221 4.550 -0.001 0.000 0.341 10 Y C -1.639 174.273 175.900 0.021 0.000 0.965 10 Y CA -0.771 57.329 58.100 -0.000 0.000 1.067 10 Y CB 1.160 39.635 38.460 0.025 0.000 1.199 10 Y HN 0.180 nan 8.280 nan 0.000 0.450 11 L N 4.972 125.537 121.223 -1.096 0.000 2.434 11 L HA 0.457 4.797 4.340 -0.001 0.000 0.260 11 L C -0.735 175.669 176.870 -0.776 0.000 0.983 11 L CA -1.045 53.394 54.840 -0.668 0.000 0.820 11 L CB 2.722 44.645 42.059 -0.227 0.000 1.361 11 L HN 0.581 nan 8.230 nan 0.000 0.410 12 T N 1.884 116.249 114.554 -0.314 0.000 2.749 12 T HA 0.457 4.807 4.350 -0.001 0.000 0.295 12 T C 0.341 174.946 174.700 -0.159 0.000 0.936 12 T CA -0.344 61.660 62.100 -0.161 0.000 1.060 12 T CB 1.298 70.193 68.868 0.044 0.000 0.904 12 T HN 0.625 nan 8.240 nan 0.000 0.500 13 A N 2.530 125.220 122.820 -0.216 0.000 2.511 13 A HA 0.532 4.852 4.320 -0.001 0.000 0.242 13 A C 1.552 179.051 177.584 -0.142 0.000 1.069 13 A CA 0.266 52.233 52.037 -0.117 0.000 0.763 13 A CB -0.634 18.348 19.000 -0.032 0.000 1.001 13 A HN 1.560 nan 8.150 nan 0.000 0.498 14 G N 1.302 110.156 108.800 0.090 0.000 2.143 14 G HA2 -0.195 3.765 3.960 -0.001 0.000 0.249 14 G HA3 -0.195 3.765 3.960 -0.001 0.000 0.249 14 G C -0.132 174.817 174.900 0.081 0.000 0.981 14 G CA 0.575 45.785 45.100 0.184 0.000 0.665 14 G HN 1.164 nan 8.290 nan 0.000 0.528 15 D N 0.209 120.641 120.400 0.055 0.000 2.460 15 D HA 0.521 5.161 4.640 -0.001 0.000 0.232 15 D C -0.374 176.030 176.300 0.173 0.000 1.079 15 D CA -1.972 52.086 54.000 0.095 0.000 0.864 15 D CB 1.561 42.415 40.800 0.090 0.000 1.048 15 D HN 0.107 nan 8.370 nan 0.000 0.523 16 P HA 0.006 nan 4.420 nan 0.000 0.227 16 P C -0.587 176.751 177.300 0.063 0.000 1.161 16 P CA 0.486 63.645 63.100 0.098 0.000 0.788 16 P CB 0.296 32.057 31.700 0.103 0.000 0.822 17 N N -1.252 117.467 118.700 0.031 0.000 2.934 17 N HA 0.131 4.871 4.740 -0.001 0.000 0.253 17 N C 0.641 176.155 175.510 0.007 0.000 1.466 17 N CA -0.953 52.108 53.050 0.020 0.000 0.858 17 N CB 0.513 38.991 38.487 -0.016 0.000 1.459 17 N HN -0.281 nan 8.380 nan 0.000 0.532 18 K N -1.142 119.267 120.400 0.014 0.000 2.097 18 K HA -0.197 4.123 4.320 -0.001 0.000 0.205 18 K C 1.469 178.130 176.600 0.102 0.000 1.050 18 K CA 1.385 57.712 56.287 0.066 0.000 0.938 18 K CB -0.163 32.347 32.500 0.016 0.000 0.718 18 K HN 0.507 nan 8.250 nan 0.000 0.442 19 Q N 1.536 121.347 119.800 0.019 0.000 2.124 19 Q HA -0.050 4.289 4.340 -0.001 0.000 0.202 19 Q C 1.950 177.905 176.000 -0.074 0.000 0.977 19 Q CA 2.009 57.863 55.803 0.085 0.000 0.850 19 Q CB -0.318 28.437 28.738 0.028 0.000 0.901 19 Q HN 0.387 nan 8.270 nan 0.000 0.429 20 S N -0.652 114.918 115.700 -0.216 0.000 2.355 20 S HA -0.117 4.353 4.470 -0.001 0.000 0.222 20 S C 1.824 175.839 174.600 -0.976 0.000 1.031 20 S CA 1.478 59.320 58.200 -0.597 0.000 0.993 20 S CB -0.502 62.386 63.200 -0.520 0.000 0.859 20 S HN 0.594 nan 8.310 nan 0.000 0.453 21 T N 2.913 117.184 114.554 -0.472 0.000 2.665 21 T HA -0.130 4.220 4.350 -0.001 0.000 0.268 21 T C 1.756 176.363 174.700 -0.155 0.000 1.035 21 T CA 1.415 63.377 62.100 -0.230 0.000 1.151 21 T CB -0.549 68.302 68.868 -0.028 0.000 0.862 21 T HN 0.235 nan 8.240 nan 0.000 0.438 22 L N 1.829 123.003 121.223 -0.082 0.000 1.989 22 L HA -0.113 4.226 4.340 -0.001 0.000 0.211 22 L C 1.924 178.767 176.870 -0.045 0.000 1.071 22 L CA 1.851 56.678 54.840 -0.022 0.000 0.749 22 L CB -1.102 40.992 42.059 0.058 0.000 0.890 22 L HN 0.276 nan 8.230 nan 0.000 0.431 23 N N -1.374 117.250 118.700 -0.126 0.000 2.137 23 N HA -0.238 4.502 4.740 -0.001 0.000 0.190 23 N C 1.704 177.277 175.510 0.105 0.000 1.017 23 N CA 1.466 54.477 53.050 -0.065 0.000 0.859 23 N CB -0.240 38.164 38.487 -0.139 0.000 1.002 23 N HN 0.283 nan 8.380 nan 0.000 0.428 24 F N 1.133 121.100 119.950 0.029 0.000 2.146 24 F HA -0.002 4.524 4.527 -0.001 0.000 0.298 24 F C 2.122 177.926 175.800 0.006 0.000 1.096 24 F CA 0.491 58.504 58.000 0.022 0.000 1.275 24 F CB -1.011 37.995 39.000 0.010 0.000 1.008 24 F HN 0.001 nan 8.300 nan 0.000 0.480 25 L N -0.520 120.788 121.223 0.142 0.000 2.017 25 L HA -0.218 4.121 4.340 -0.001 0.000 0.208 25 L C 2.456 179.428 176.870 0.169 0.000 1.073 25 L CA 1.152 55.989 54.840 -0.005 0.000 0.745 25 L CB -0.860 40.997 42.059 -0.337 0.000 0.894 25 L HN 0.126 nan 8.230 nan 0.000 0.432 26 L N -0.336 121.010 121.223 0.205 0.000 2.083 26 L HA -0.192 4.147 4.340 -0.001 0.000 0.209 26 L C 2.730 179.670 176.870 0.115 0.000 1.083 26 L CA 1.146 56.090 54.840 0.174 0.000 0.752 26 L CB -0.690 41.371 42.059 0.003 0.000 0.899 26 L HN 0.248 nan 8.230 nan 0.000 0.433 27 A N -0.666 122.232 122.820 0.130 0.000 2.119 27 A HA 0.025 4.345 4.320 -0.001 0.000 0.216 27 A C 2.095 179.763 177.584 0.141 0.000 1.152 27 A CA 0.894 53.005 52.037 0.122 0.000 0.708 27 A CB -0.223 18.873 19.000 0.161 0.000 0.805 27 A HN 0.403 nan 8.150 nan 0.000 0.460 28 L N -1.494 119.826 121.223 0.162 0.000 2.590 28 L HA 0.053 4.393 4.340 -0.001 0.000 0.227 28 L C 1.794 178.757 176.870 0.154 0.000 1.099 28 L CA 0.430 55.400 54.840 0.218 0.000 0.872 28 L CB -0.095 42.068 42.059 0.175 0.000 1.088 28 L HN 0.247 nan 8.230 nan 0.000 0.479 29 D N 1.627 122.103 120.400 0.127 0.000 2.149 29 D HA -0.291 4.349 4.640 -0.001 0.000 0.194 29 D C 1.963 178.263 176.300 0.001 0.000 1.001 29 D CA 1.748 55.833 54.000 0.141 0.000 0.849 29 D CB 0.208 41.145 40.800 0.229 0.000 0.939 29 D HN 0.531 nan 8.370 nan 0.000 0.449 30 E N -1.335 118.755 120.200 -0.183 0.000 2.396 30 E HA -0.218 4.131 4.350 -0.001 0.000 0.200 30 E C 1.005 177.396 176.600 -0.349 0.000 1.023 30 E CA 0.991 57.192 56.400 -0.332 0.000 0.857 30 E CB -0.463 28.929 29.700 -0.514 0.000 0.775 30 E HN 0.532 nan 8.360 nan 0.000 0.525 31 Y N 0.182 120.501 120.300 0.031 0.000 2.481 31 Y HA 0.465 5.014 4.550 -0.001 0.000 0.247 31 Y C 0.912 176.816 175.900 0.008 0.000 1.151 31 Y CA -0.345 57.764 58.100 0.015 0.000 1.238 31 Y CB 0.705 39.169 38.460 0.007 0.000 1.179 31 Y HN 0.093 nan 8.280 nan 0.000 0.524 32 A N 0.467 123.369 122.820 0.137 0.000 2.310 32 A HA 0.633 4.952 4.320 -0.001 0.000 0.299 32 A C 1.324 178.944 177.584 0.060 0.000 1.147 32 A CA 0.127 52.213 52.037 0.082 0.000 0.818 32 A CB 0.559 19.607 19.000 0.081 0.000 1.096 32 A HN 0.423 nan 8.150 nan 0.000 0.495 33 G N 0.014 108.825 108.800 0.018 0.000 2.921 33 G HA2 0.523 4.482 3.960 -0.001 0.000 0.213 33 G HA3 0.523 4.482 3.960 -0.001 0.000 0.213 33 G C 0.351 175.301 174.900 0.083 0.000 1.143 33 G CA 0.992 46.122 45.100 0.050 0.000 0.764 33 G HN 1.697 nan 8.290 nan 0.000 0.542 34 A N -0.769 122.066 122.820 0.024 0.000 2.544 34 A HA 0.710 5.029 4.320 -0.001 0.000 0.291 34 A C -1.986 175.604 177.584 0.010 0.000 1.055 34 A CA -0.575 51.500 52.037 0.063 0.000 0.651 34 A CB 0.663 19.719 19.000 0.093 0.000 1.296 34 A HN 0.153 nan 8.150 nan 0.000 0.431 35 I N 0.272 120.859 120.570 0.029 0.000 2.686 35 I HA 0.403 4.573 4.170 -0.001 0.000 0.295 35 I C -0.677 175.433 176.117 -0.011 0.000 1.114 35 I CA -0.305 60.975 61.300 -0.035 0.000 1.038 35 I CB 2.495 40.415 38.000 -0.134 0.000 1.238 35 I HN 0.719 nan 8.210 nan 0.000 0.420 36 E N 4.954 125.139 120.200 -0.025 0.000 2.145 36 E HA 0.449 4.799 4.350 -0.001 0.000 0.270 36 E C -1.415 175.118 176.600 -0.112 0.000 0.906 36 E CA -0.825 55.587 56.400 0.020 0.000 0.761 36 E CB 2.803 32.597 29.700 0.156 0.000 1.116 36 E HN 0.216 nan 8.360 nan 0.000 0.408 37 L N 2.826 123.998 121.223 -0.084 0.000 2.294 37 L HA 0.487 4.827 4.340 -0.001 0.000 0.283 37 L C -0.170 176.661 176.870 -0.066 0.000 1.015 37 L CA -0.198 54.545 54.840 -0.162 0.000 0.831 37 L CB 1.331 43.325 42.059 -0.108 0.000 1.217 37 L HN 0.533 nan 8.230 nan 0.000 0.420 38 G N 5.677 114.407 108.800 -0.117 0.000 2.372 38 G HA2 0.474 4.434 3.960 -0.001 0.000 0.283 38 G HA3 0.474 4.434 3.960 -0.001 0.000 0.283 38 G C -0.403 174.455 174.900 -0.069 0.000 1.177 38 G CA -0.551 44.609 45.100 0.101 0.000 0.842 38 G HN 0.632 nan 8.290 nan 0.000 0.503 39 I N 4.463 125.017 120.570 -0.027 0.000 2.301 39 I HA 0.182 4.352 4.170 -0.001 0.000 0.292 39 I C -1.627 174.326 176.117 -0.275 0.000 1.046 39 I CA -1.883 59.338 61.300 -0.133 0.000 1.282 39 I CB 1.699 39.746 38.000 0.078 0.000 1.409 39 I HN 0.298 nan 8.210 nan 0.000 0.484 40 P HA -0.027 nan 4.420 nan 0.000 0.264 40 P C -0.973 176.255 177.300 -0.120 0.000 1.183 40 P CA 0.338 63.014 63.100 -0.708 0.000 0.763 40 P CB 0.644 31.942 31.700 -0.669 0.000 0.807 41 F N 2.020 121.910 119.950 -0.101 0.000 2.588 41 F HA 0.267 4.793 4.527 -0.001 0.000 0.314 41 F C 1.470 177.266 175.800 -0.006 0.000 1.069 41 F CA -0.647 57.340 58.000 -0.021 0.000 0.931 41 F CB 1.732 40.657 39.000 -0.125 0.000 1.260 41 F HN 0.317 nan 8.300 nan 0.000 0.465 42 S N 0.761 115.910 115.700 -0.918 0.000 2.382 42 S HA -0.117 4.352 4.470 -0.001 0.000 0.228 42 S C 0.064 174.279 174.600 -0.641 0.000 1.027 42 S CA 1.540 59.297 58.200 -0.739 0.000 0.991 42 S CB -0.410 62.365 63.200 -0.708 0.000 0.823 42 S HN 0.628 nan 8.310 nan 0.000 0.469 43 D N 2.161 122.072 120.400 -0.815 0.000 2.607 43 D HA 0.293 4.933 4.640 -0.001 0.000 0.318 43 D C -2.674 173.520 176.300 -0.177 0.000 1.212 43 D CA -1.361 52.448 54.000 -0.319 0.000 0.861 43 D CB 1.253 41.925 40.800 -0.213 0.000 1.064 43 D HN 0.267 nan 8.370 nan 0.000 0.500 44 P HA 0.048 nan 4.420 nan 0.000 0.232 44 P C 1.182 178.506 177.300 0.041 0.000 1.738 44 P CA -0.088 62.862 63.100 -0.250 0.000 0.948 44 P CB -0.511 31.040 31.700 -0.248 0.000 1.943 45 I N -2.370 118.260 120.570 0.100 0.000 2.657 45 I HA -0.122 4.047 4.170 -0.001 0.000 0.261 45 I C 1.532 177.718 176.117 0.114 0.000 1.212 45 I CA 1.193 62.554 61.300 0.102 0.000 1.453 45 I CB -0.602 37.457 38.000 0.098 0.000 1.092 45 I HN -0.014 nan 8.210 nan 0.000 0.452 46 A N 0.077 123.030 122.820 0.222 0.000 2.238 46 A HA 0.142 4.462 4.320 -0.001 0.000 0.210 46 A C 0.749 178.364 177.584 0.051 0.000 1.179 46 A CA 0.072 52.177 52.037 0.113 0.000 0.827 46 A CB -0.229 18.822 19.000 0.084 0.000 0.856 46 A HN 0.399 nan 8.150 nan 0.000 0.488 47 D N -0.349 120.088 120.400 0.062 0.000 2.332 47 D HA 0.436 5.076 4.640 -0.001 0.000 0.252 47 D C 0.488 176.737 176.300 -0.086 0.000 1.050 47 D CA 0.174 54.151 54.000 -0.039 0.000 0.970 47 D CB 1.515 42.255 40.800 -0.101 0.000 1.141 47 D HN 0.185 nan 8.370 nan 0.000 0.485 48 G N 0.063 108.800 108.800 -0.105 0.000 2.599 48 G HA2 0.027 3.986 3.960 -0.001 0.000 0.264 48 G HA3 0.027 3.986 3.960 -0.001 0.000 0.264 48 G C 0.955 175.781 174.900 -0.123 0.000 1.200 48 G CA -0.237 44.801 45.100 -0.103 0.000 0.896 48 G HN 0.443 nan 8.290 nan 0.000 0.536 49 K N -0.568 119.764 120.400 -0.112 0.000 2.020 49 K HA -0.169 4.150 4.320 -0.001 0.000 0.212 49 K C 2.529 179.043 176.600 -0.144 0.000 1.050 49 K CA 2.218 58.426 56.287 -0.132 0.000 0.929 49 K CB -0.480 31.961 32.500 -0.097 0.000 0.714 49 K HN 0.500 nan 8.250 nan 0.000 0.443 50 T N 1.591 116.086 114.554 -0.097 0.000 2.652 50 T HA -0.158 4.191 4.350 -0.001 0.000 0.267 50 T C 1.881 176.539 174.700 -0.070 0.000 1.039 50 T CA 1.797 63.855 62.100 -0.071 0.000 1.153 50 T CB -0.207 68.639 68.868 -0.036 0.000 0.863 50 T HN 0.224 nan 8.240 nan 0.000 0.428 51 I N 0.929 121.454 120.570 -0.076 0.000 2.394 51 I HA -0.170 4.000 4.170 -0.001 0.000 0.251 51 I C 2.810 178.827 176.117 -0.166 0.000 1.136 51 I CA 1.165 62.432 61.300 -0.054 0.000 1.425 51 I CB -0.418 37.518 38.000 -0.106 0.000 1.079 51 I HN 0.348 nan 8.210 nan 0.000 0.425 52 Q N 0.582 120.213 119.800 -0.281 0.000 2.079 52 Q HA -0.213 4.127 4.340 -0.001 0.000 0.200 52 Q C 1.982 177.663 176.000 -0.533 0.000 0.974 52 Q CA 1.325 56.867 55.803 -0.435 0.000 0.840 52 Q CB -0.120 28.370 28.738 -0.413 0.000 0.898 52 Q HN 0.547 nan 8.270 nan 0.000 0.430 53 E N 0.544 120.478 120.200 -0.443 0.000 2.204 53 E HA -0.159 4.191 4.350 -0.001 0.000 0.195 53 E C 2.136 178.672 176.600 -0.106 0.000 0.990 53 E CA 1.324 57.499 56.400 -0.375 0.000 0.821 53 E CB -0.015 29.554 29.700 -0.218 0.000 0.750 53 E HN 0.321 nan 8.360 nan 0.000 0.477 54 S N -0.135 115.569 115.700 0.008 0.000 2.414 54 S HA -0.123 4.347 4.470 -0.001 0.000 0.227 54 S C 1.751 176.474 174.600 0.206 0.000 1.022 54 S CA 0.585 58.858 58.200 0.122 0.000 0.958 54 S CB -0.435 62.870 63.200 0.175 0.000 0.797 54 S HN 0.386 nan 8.310 nan 0.000 0.493 55 H N 0.015 119.123 119.070 0.064 0.000 2.321 55 H HA -0.054 4.501 4.556 -0.001 0.000 0.300 55 H C 1.839 177.301 175.328 0.223 0.000 1.087 55 H CA 1.831 57.956 56.048 0.128 0.000 1.319 55 H CB -0.267 29.607 29.762 0.187 0.000 1.379 55 H HN 0.552 nan 8.280 nan 0.000 0.501 56 Y N 0.658 121.022 120.300 0.106 0.000 2.224 56 Y HA -0.171 4.379 4.550 -0.001 0.000 0.289 56 Y C 2.814 178.734 175.900 0.032 0.000 1.146 56 Y CA 0.114 58.236 58.100 0.037 0.000 1.182 56 Y CB -0.005 38.463 38.460 0.013 0.000 0.983 56 Y HN 0.094 nan 8.280 nan 0.000 0.524 57 R N 0.328 120.950 120.500 0.204 0.000 2.070 57 R HA -0.161 4.178 4.340 -0.001 0.000 0.233 57 R C 2.637 178.998 176.300 0.102 0.000 1.137 57 R CA 1.142 57.316 56.100 0.124 0.000 0.945 57 R CB -0.627 29.729 30.300 0.094 0.000 0.845 57 R HN 0.296 nan 8.270 nan 0.000 0.430 58 A N 1.332 124.202 122.820 0.085 0.000 1.883 58 A HA -0.160 4.160 4.320 -0.001 0.000 0.217 58 A C 2.235 179.880 177.584 0.102 0.000 1.186 58 A CA 1.306 53.374 52.037 0.052 0.000 0.624 58 A CB -0.634 18.307 19.000 -0.099 0.000 0.822 58 A HN 0.195 nan 8.150 nan 0.000 0.444 59 L N -1.032 120.243 121.223 0.086 0.000 2.056 59 L HA -0.167 4.172 4.340 -0.001 0.000 0.207 59 L C 2.582 179.499 176.870 0.079 0.000 1.078 59 L CA 1.246 56.147 54.840 0.102 0.000 0.749 59 L CB -0.460 41.626 42.059 0.045 0.000 0.901 59 L HN 0.219 nan 8.230 nan 0.000 0.433 60 K N 0.518 120.959 120.400 0.068 0.000 2.057 60 K HA -0.128 4.191 4.320 -0.001 0.000 0.207 60 K C 1.556 178.186 176.600 0.051 0.000 1.049 60 K CA 1.329 57.645 56.287 0.049 0.000 0.931 60 K CB -0.655 31.879 32.500 0.056 0.000 0.714 60 K HN 0.482 nan 8.250 nan 0.000 0.440 61 N N -0.112 118.628 118.700 0.067 0.000 2.571 61 N HA -0.045 4.694 4.740 -0.001 0.000 0.189 61 N C 0.478 176.022 175.510 0.057 0.000 1.154 61 N CA 0.416 53.502 53.050 0.059 0.000 0.907 61 N CB 0.236 38.763 38.487 0.067 0.000 0.977 61 N HN 0.324 nan 8.380 nan 0.000 0.449 62 G N 1.311 110.153 108.800 0.069 0.000 2.130 62 G HA2 -0.281 3.679 3.960 -0.001 0.000 0.216 62 G HA3 -0.281 3.679 3.960 -0.001 0.000 0.216 62 G C -0.041 174.896 174.900 0.062 0.000 0.999 62 G CA -0.500 44.629 45.100 0.048 0.000 0.686 62 G HN 0.381 nan 8.290 nan 0.000 0.515 63 F N 1.791 121.729 119.950 -0.020 0.000 2.563 63 F HA 0.543 5.070 4.527 -0.001 0.000 0.363 63 F C 0.322 176.110 175.800 -0.020 0.000 1.123 63 F CA -0.103 57.882 58.000 -0.025 0.000 1.307 63 F CB 0.652 39.642 39.000 -0.018 0.000 1.115 63 F HN -0.022 nan 8.300 nan 0.000 0.592 64 K N 7.519 127.270 120.400 -1.081 0.000 2.324 64 K HA 0.207 4.527 4.320 -0.001 0.000 0.253 64 K C 0.398 176.313 176.600 -1.143 0.000 0.932 64 K CA -0.789 55.040 56.287 -0.764 0.000 0.799 64 K CB 1.765 34.030 32.500 -0.392 0.000 1.154 64 K HN 0.734 nan 8.250 nan 0.000 0.425 65 L N 3.303 124.263 121.223 -0.437 0.000 2.040 65 L HA -0.290 4.049 4.340 -0.001 0.000 0.228 65 L C 1.647 178.391 176.870 -0.210 0.000 1.092 65 L CA 2.175 56.948 54.840 -0.111 0.000 0.805 65 L CB -0.233 41.889 42.059 0.105 0.000 0.905 65 L HN 0.657 nan 8.230 nan 0.000 0.443 66 R N -0.545 119.879 120.500 -0.127 0.000 2.339 66 R HA -0.069 4.271 4.340 -0.001 0.000 0.199 66 R C 1.899 178.186 176.300 -0.021 0.000 1.018 66 R CA 0.764 56.879 56.100 0.025 0.000 1.036 66 R CB -0.233 30.186 30.300 0.199 0.000 0.899 66 R HN 0.615 nan 8.270 nan 0.000 0.473 67 E N 0.511 120.575 120.200 -0.227 0.000 2.274 67 E HA -0.117 4.233 4.350 -0.001 0.000 0.194 67 E C 1.880 178.542 176.600 0.103 0.000 0.996 67 E CA 0.798 57.127 56.400 -0.118 0.000 0.840 67 E CB 0.078 29.564 29.700 -0.356 0.000 0.772 67 E HN 0.357 nan 8.360 nan 0.000 0.491 68 A N 0.737 123.571 122.820 0.024 0.000 1.898 68 A HA -0.158 4.162 4.320 -0.001 0.000 0.216 68 A C 1.717 179.316 177.584 0.025 0.000 1.181 68 A CA 1.043 53.110 52.037 0.050 0.000 0.620 68 A CB -0.588 18.362 19.000 -0.084 0.000 0.819 68 A HN 0.163 nan 8.150 nan 0.000 0.442 69 F N -1.969 118.067 119.950 0.144 0.000 2.216 69 F HA -0.094 4.433 4.527 -0.001 0.000 0.300 69 F C 2.002 177.881 175.800 0.131 0.000 1.085 69 F CA 0.408 58.461 58.000 0.088 0.000 1.326 69 F CB -1.028 37.990 39.000 0.031 0.000 1.027 69 F HN 0.583 nan 8.300 nan 0.000 0.497 70 W N 1.051 122.450 121.300 0.165 0.000 2.388 70 W HA -0.119 4.541 4.660 -0.001 0.000 0.294 70 W C 2.077 178.652 176.519 0.093 0.000 1.212 70 W CA 1.592 58.999 57.345 0.103 0.000 1.271 70 W CB -0.319 29.174 29.460 0.054 0.000 1.126 70 W HN -0.032 nan 8.180 nan 0.000 0.535 71 I N -0.025 120.755 120.570 0.349 0.000 2.226 71 I HA -0.320 3.849 4.170 -0.001 0.000 0.245 71 I C 2.062 178.183 176.117 0.007 0.000 1.100 71 I CA 1.335 62.729 61.300 0.156 0.000 1.374 71 I CB -0.917 37.211 38.000 0.214 0.000 1.057 71 I HN -0.152 nan 8.210 nan 0.000 0.413 72 V N 0.640 120.598 119.914 0.073 0.000 2.453 72 V HA -0.236 3.884 4.120 -0.001 0.000 0.247 72 V C 2.474 178.618 176.094 0.084 0.000 1.048 72 V CA 1.607 63.971 62.300 0.107 0.000 1.049 72 V CB -0.630 31.278 31.823 0.142 0.000 0.672 72 V HN 0.369 nan 8.190 nan 0.000 0.457 73 K N -0.114 120.285 120.400 -0.002 0.000 2.057 73 K HA -0.181 4.139 4.320 -0.001 0.000 0.207 73 K C 2.195 178.706 176.600 -0.148 0.000 1.049 73 K CA 1.360 57.607 56.287 -0.066 0.000 0.931 73 K CB -0.012 32.436 32.500 -0.087 0.000 0.714 73 K HN 0.406 nan 8.250 nan 0.000 0.440 74 E N -0.075 119.927 120.200 -0.329 0.000 2.106 74 E HA -0.174 4.175 4.350 -0.001 0.000 0.192 74 E C 1.784 178.356 176.600 -0.046 0.000 0.984 74 E CA 0.763 56.955 56.400 -0.347 0.000 0.806 74 E CB -0.219 28.988 29.700 -0.820 0.000 0.750 74 E HN 0.303 nan 8.360 nan 0.000 0.458 75 F N 2.263 122.121 119.950 -0.153 0.000 2.146 75 F HA -0.102 4.425 4.527 -0.001 0.000 0.298 75 F C 2.177 177.994 175.800 0.029 0.000 1.096 75 F CA 1.162 59.120 58.000 -0.070 0.000 1.275 75 F CB 0.067 39.028 39.000 -0.066 0.000 1.008 75 F HN -0.169 nan 8.300 nan 0.000 0.480 76 R N 0.777 121.290 120.500 0.021 0.000 2.200 76 R HA -0.122 4.218 4.340 -0.001 0.000 0.234 76 R C 2.069 178.299 176.300 -0.116 0.000 1.127 76 R CA 1.104 57.161 56.100 -0.072 0.000 0.989 76 R CB -0.651 29.651 30.300 0.004 0.000 0.869 76 R HN 0.405 nan 8.270 nan 0.000 0.459 77 R N -0.908 119.549 120.500 -0.071 0.000 2.316 77 R HA -0.059 4.280 4.340 -0.001 0.000 0.202 77 R C 0.857 176.975 176.300 -0.304 0.000 1.029 77 R CA 0.917 56.921 56.100 -0.160 0.000 1.018 77 R CB -0.017 30.175 30.300 -0.179 0.000 0.888 77 R HN 0.402 nan 8.270 nan 0.000 0.471 78 H N -2.292 116.613 119.070 -0.276 0.000 3.091 78 H HA 0.278 4.833 4.556 -0.001 0.000 0.249 78 H C 0.064 175.181 175.328 -0.352 0.000 0.985 78 H CA 0.020 55.901 56.048 -0.278 0.000 1.177 78 H CB 0.919 30.517 29.762 -0.273 0.000 1.456 78 H HN -0.080 nan 8.280 nan 0.000 0.467 79 S N -0.469 114.985 115.700 -0.409 0.000 2.618 79 S HA 0.454 4.924 4.470 -0.001 0.000 0.277 79 S C -0.066 174.361 174.600 -0.289 0.000 1.138 79 S CA -0.196 57.751 58.200 -0.423 0.000 0.844 79 S CB 1.211 63.995 63.200 -0.693 0.000 1.127 79 S HN 0.209 nan 8.310 nan 0.000 0.474 80 S N 0.906 116.529 115.700 -0.129 0.000 2.754 80 S HA 0.279 4.748 4.470 -0.001 0.000 0.247 80 S C 0.069 174.702 174.600 0.054 0.000 1.031 80 S CA -0.386 57.797 58.200 -0.028 0.000 1.014 80 S CB -0.043 63.144 63.200 -0.022 0.000 0.918 80 S HN 0.580 nan 8.310 nan 0.000 0.519 81 T N 5.447 120.064 114.554 0.106 0.000 2.902 81 T HA 0.241 4.591 4.350 -0.001 0.000 0.301 81 T C -2.567 172.271 174.700 0.230 0.000 1.012 81 T CA -0.376 61.842 62.100 0.197 0.000 1.151 81 T CB 0.288 69.341 68.868 0.309 0.000 0.946 81 T HN 0.215 nan 8.240 nan 0.000 0.542 82 P HA 0.112 nan 4.420 nan 0.000 0.261 82 P C -0.585 176.819 177.300 0.175 0.000 1.173 82 P CA 0.369 63.574 63.100 0.174 0.000 0.760 82 P CB 0.273 32.088 31.700 0.192 0.000 0.783 83 I N 3.175 123.840 120.570 0.158 0.000 2.436 83 I HA 0.270 4.440 4.170 -0.001 0.000 0.289 83 I C -0.510 175.681 176.117 0.124 0.000 1.010 83 I CA -0.996 60.375 61.300 0.118 0.000 1.098 83 I CB 2.176 40.238 38.000 0.103 0.000 1.266 83 I HN -0.051 nan 8.210 nan 0.000 0.434 84 V N 6.883 126.866 119.914 0.115 0.000 2.384 84 V HA 0.308 4.427 4.120 -0.001 0.000 0.287 84 V C -0.255 175.892 176.094 0.087 0.000 1.020 84 V CA -0.663 61.706 62.300 0.115 0.000 0.850 84 V CB 1.866 33.779 31.823 0.149 0.000 0.987 84 V HN 0.396 nan 8.190 nan 0.000 0.436 85 L N 6.107 127.393 121.223 0.105 0.000 2.281 85 L HA 0.530 4.869 4.340 -0.001 0.000 0.285 85 L C -0.142 176.802 176.870 0.124 0.000 1.074 85 L CA 0.362 55.276 54.840 0.124 0.000 0.817 85 L CB 1.010 43.182 42.059 0.188 0.000 1.168 85 L HN 0.757 nan 8.230 nan 0.000 0.434 86 M N 5.073 124.747 119.600 0.123 0.000 2.238 86 M HA 0.535 5.014 4.480 -0.001 0.000 0.350 86 M C -0.608 175.772 176.300 0.133 0.000 1.138 86 M CA 0.089 55.462 55.300 0.121 0.000 1.040 86 M CB 1.233 33.955 32.600 0.203 0.000 1.639 86 M HN 0.724 nan 8.290 nan 0.000 0.451 87 T N 2.898 117.491 114.554 0.066 0.000 2.840 87 T HA 0.454 4.804 4.350 -0.001 0.000 0.317 87 T C -1.711 172.941 174.700 -0.080 0.000 1.401 87 T CA -0.444 61.701 62.100 0.074 0.000 1.028 87 T CB 0.820 69.747 68.868 0.098 0.000 1.317 87 T HN 0.540 nan 8.240 nan 0.000 0.495 88 Y N 1.680 121.877 120.300 -0.172 0.000 2.316 88 Y HA 0.373 4.923 4.550 -0.001 0.000 0.324 88 Y C 1.136 176.846 175.900 -0.318 0.000 1.267 88 Y CA -0.343 57.568 58.100 -0.316 0.000 1.311 88 Y CB 0.488 38.522 38.460 -0.710 0.000 1.267 88 Y HN 0.788 nan 8.280 nan 0.000 0.516 89 Y N 1.692 121.825 120.300 -0.278 0.000 2.181 89 Y HA -0.286 4.263 4.550 -0.001 0.000 0.288 89 Y C 2.212 178.003 175.900 -0.181 0.000 1.146 89 Y CA 1.923 59.880 58.100 -0.239 0.000 1.164 89 Y CB -0.636 37.709 38.460 -0.192 0.000 0.982 89 Y HN 0.852 nan 8.280 nan 0.000 0.515 90 N N -0.179 118.388 118.700 -0.222 0.000 2.106 90 N HA -0.243 4.497 4.740 -0.001 0.000 0.200 90 N C -0.949 174.479 175.510 -0.137 0.000 1.014 90 N CA 2.898 55.864 53.050 -0.139 0.000 0.891 90 N CB -1.206 37.291 38.487 0.016 0.000 1.069 90 N HN 0.206 nan 8.380 nan 0.000 0.490 91 P HA -0.126 nan 4.420 nan 0.000 0.215 91 P C 1.312 178.432 177.300 -0.300 0.000 1.157 91 P CA 1.398 64.417 63.100 -0.135 0.000 0.874 91 P CB -0.037 31.603 31.700 -0.102 0.000 0.790 92 I N -2.628 117.605 120.570 -0.563 0.000 2.179 92 I HA -0.278 3.891 4.170 -0.001 0.000 0.242 92 I C 2.443 178.343 176.117 -0.362 0.000 1.088 92 I CA 1.444 62.352 61.300 -0.654 0.000 1.357 92 I CB -0.800 36.861 38.000 -0.564 0.000 1.051 92 I HN -0.074 nan 8.210 nan 0.000 0.409 93 Y N 2.294 122.181 120.300 -0.688 0.000 2.114 93 Y HA -0.300 4.250 4.550 -0.001 0.000 0.282 93 Y C 2.721 178.483 175.900 -0.230 0.000 1.165 93 Y CA 1.734 59.491 58.100 -0.572 0.000 1.148 93 Y CB -0.330 37.703 38.460 -0.712 0.000 0.972 93 Y HN 0.007 nan 8.280 nan 0.000 0.504 94 R N -0.425 119.950 120.500 -0.208 0.000 2.075 94 R HA -0.039 4.300 4.340 -0.001 0.000 0.232 94 R C 2.465 178.691 176.300 -0.123 0.000 1.126 94 R CA 1.084 57.079 56.100 -0.176 0.000 0.963 94 R CB -0.586 29.702 30.300 -0.019 0.000 0.858 94 R HN 0.403 nan 8.270 nan 0.000 0.435 95 A N 0.714 123.503 122.820 -0.052 0.000 2.016 95 A HA 0.201 4.521 4.320 -0.001 0.000 0.217 95 A C 0.881 178.483 177.584 0.030 0.000 1.162 95 A CA 0.974 53.039 52.037 0.048 0.000 0.662 95 A CB -0.039 19.088 19.000 0.213 0.000 0.812 95 A HN 0.445 nan 8.150 nan 0.000 0.450 96 G N -1.589 107.194 108.800 -0.029 0.000 3.444 96 G HA2 0.060 4.019 3.960 -0.001 0.000 0.685 96 G HA3 0.060 4.019 3.960 -0.001 0.000 0.685 96 G C 0.296 175.247 174.900 0.085 0.000 1.145 96 G CA -0.380 44.712 45.100 -0.014 0.000 0.973 96 G HN 0.644 nan 8.290 nan 0.000 0.525 97 V N 3.667 123.636 119.914 0.092 0.000 2.233 97 V HA -0.334 3.785 4.120 -0.001 0.000 0.252 97 V C 3.049 179.247 176.094 0.173 0.000 1.063 97 V CA 3.089 65.508 62.300 0.198 0.000 1.032 97 V CB -0.646 31.317 31.823 0.233 0.000 0.645 97 V HN 0.889 nan 8.190 nan 0.000 0.446 98 R N 0.017 120.568 120.500 0.085 0.000 2.083 98 R HA -0.181 4.158 4.340 -0.001 0.000 0.237 98 R C 2.300 178.630 176.300 0.051 0.000 1.137 98 R CA 1.973 58.097 56.100 0.041 0.000 0.951 98 R CB -0.360 29.945 30.300 0.008 0.000 0.851 98 R HN 0.611 nan 8.270 nan 0.000 0.434 99 N N 0.089 118.827 118.700 0.064 0.000 2.104 99 N HA -0.221 4.518 4.740 -0.001 0.000 0.190 99 N C 1.618 177.171 175.510 0.072 0.000 1.024 99 N CA 1.451 54.530 53.050 0.049 0.000 0.853 99 N CB -0.437 38.085 38.487 0.059 0.000 1.008 99 N HN 0.187 nan 8.380 nan 0.000 0.424 100 F N 1.932 121.899 119.950 0.028 0.000 2.075 100 F HA -0.043 4.484 4.527 -0.001 0.000 0.297 100 F C 2.275 178.107 175.800 0.052 0.000 1.113 100 F CA 1.003 59.054 58.000 0.085 0.000 1.218 100 F CB -0.385 38.711 39.000 0.161 0.000 0.984 100 F HN -0.087 nan 8.300 nan 0.000 0.472 101 L N -0.164 121.170 121.223 0.184 0.000 1.989 101 L HA -0.242 4.097 4.340 -0.001 0.000 0.211 101 L C 2.807 179.621 176.870 -0.093 0.000 1.071 101 L CA 1.353 56.223 54.840 0.051 0.000 0.749 101 L CB -1.403 40.678 42.059 0.036 0.000 0.890 101 L HN 0.230 nan 8.230 nan 0.000 0.431 102 A N -0.266 122.499 122.820 -0.092 0.000 1.883 102 A HA -0.285 4.035 4.320 -0.001 0.000 0.217 102 A C 2.274 179.727 177.584 -0.217 0.000 1.186 102 A CA 2.047 54.011 52.037 -0.123 0.000 0.624 102 A CB -0.626 18.320 19.000 -0.090 0.000 0.822 102 A HN 0.495 nan 8.150 nan 0.000 0.444 103 E N -0.339 119.669 120.200 -0.319 0.000 2.077 103 E HA -0.144 4.205 4.350 -0.001 0.000 0.193 103 E C 2.143 178.267 176.600 -0.794 0.000 0.989 103 E CA 1.038 57.107 56.400 -0.552 0.000 0.800 103 E CB -0.240 29.062 29.700 -0.664 0.000 0.746 103 E HN 0.562 nan 8.360 nan 0.000 0.452 104 A N 1.013 123.401 122.820 -0.720 0.000 1.930 104 A HA -0.184 4.136 4.320 -0.001 0.000 0.217 104 A C 2.058 179.533 177.584 -0.181 0.000 1.175 104 A CA 1.761 53.549 52.037 -0.415 0.000 0.627 104 A CB -0.353 18.559 19.000 -0.147 0.000 0.815 104 A HN 0.115 nan 8.150 nan 0.000 0.443 105 K N 0.261 120.564 120.400 -0.162 0.000 2.148 105 K HA 0.093 4.413 4.320 -0.001 0.000 0.204 105 K C 1.794 178.338 176.600 -0.093 0.000 1.050 105 K CA 1.482 57.717 56.287 -0.088 0.000 0.942 105 K CB -0.439 32.016 32.500 -0.075 0.000 0.724 105 K HN 0.296 nan 8.250 nan 0.000 0.446 106 A N 0.060 122.792 122.820 -0.147 0.000 2.067 106 A HA -0.053 4.267 4.320 -0.001 0.000 0.217 106 A C 1.994 179.518 177.584 -0.100 0.000 1.156 106 A CA 1.453 53.418 52.037 -0.121 0.000 0.683 106 A CB -0.642 18.271 19.000 -0.144 0.000 0.808 106 A HN 0.491 nan 8.150 nan 0.000 0.455 107 S N -2.129 113.502 115.700 -0.116 0.000 2.496 107 S HA 0.358 4.828 4.470 -0.001 0.000 0.224 107 S C 1.388 176.001 174.600 0.022 0.000 0.996 107 S CA 1.172 59.355 58.200 -0.028 0.000 0.927 107 S CB -0.052 63.180 63.200 0.053 0.000 0.774 107 S HN 1.762 nan 8.310 nan 0.000 0.524 108 G N 0.075 108.883 108.800 0.014 0.000 2.192 108 G HA2 -0.167 3.792 3.960 -0.001 0.000 0.193 108 G HA3 -0.167 3.792 3.960 -0.001 0.000 0.193 108 G C -0.056 174.887 174.900 0.071 0.000 0.999 108 G CA -0.219 44.905 45.100 0.041 0.000 0.659 108 G HN 0.557 nan 8.290 nan 0.000 0.503 109 V N 1.621 121.579 119.914 0.072 0.000 2.740 109 V HA 0.266 4.385 4.120 -0.001 0.000 0.303 109 V C 1.040 177.178 176.094 0.072 0.000 1.054 109 V CA 0.875 63.230 62.300 0.092 0.000 1.106 109 V CB 1.357 33.247 31.823 0.112 0.000 0.957 109 V HN 0.320 nan 8.190 nan 0.000 0.486 110 D N 2.482 122.935 120.400 0.088 0.000 2.379 110 D HA 0.207 4.847 4.640 -0.001 0.000 0.218 110 D C 0.711 177.058 176.300 0.078 0.000 1.006 110 D CA 0.898 54.946 54.000 0.080 0.000 0.893 110 D CB 1.080 41.938 40.800 0.098 0.000 1.019 110 D HN 0.684 nan 8.370 nan 0.000 0.503 111 G N 0.494 109.349 108.800 0.092 0.000 2.659 111 G HA2 0.603 4.562 3.960 -0.001 0.000 0.296 111 G HA3 0.603 4.562 3.960 -0.001 0.000 0.296 111 G C -1.620 173.325 174.900 0.075 0.000 1.369 111 G CA -0.490 44.653 45.100 0.071 0.000 0.937 111 G HN 0.055 nan 8.290 nan 0.000 0.485 112 I N 0.607 121.216 120.570 0.066 0.000 2.608 112 I HA 0.696 4.866 4.170 -0.001 0.000 0.295 112 I C -1.554 174.564 176.117 0.003 0.000 1.049 112 I CA -1.325 60.040 61.300 0.108 0.000 1.063 112 I CB 2.217 40.371 38.000 0.257 0.000 1.248 112 I HN 0.424 nan 8.210 nan 0.000 0.424 113 L N 8.382 129.590 121.223 -0.024 0.000 2.372 113 L HA 0.525 4.865 4.340 -0.001 0.000 0.274 113 L C -1.505 175.274 176.870 -0.151 0.000 0.988 113 L CA -0.385 54.367 54.840 -0.147 0.000 0.833 113 L CB 1.647 43.634 42.059 -0.120 0.000 1.236 113 L HN 0.299 nan 8.230 nan 0.000 0.410 114 V N 6.735 126.471 119.914 -0.296 0.000 2.294 114 V HA 0.168 4.288 4.120 -0.001 0.000 0.272 114 V C 1.270 177.151 176.094 -0.356 0.000 1.027 114 V CA -0.346 61.755 62.300 -0.333 0.000 0.823 114 V CB 1.088 32.597 31.823 -0.523 0.000 1.030 114 V HN 0.759 nan 8.190 nan 0.000 0.457 115 V N 3.251 122.939 119.914 -0.377 0.000 2.380 115 V HA -0.166 3.954 4.120 -0.001 0.000 0.251 115 V C 1.411 177.299 176.094 -0.343 0.000 1.063 115 V CA 2.335 64.389 62.300 -0.410 0.000 1.055 115 V CB -0.309 31.075 31.823 -0.732 0.000 0.657 115 V HN 1.117 nan 8.190 nan 0.000 0.455 116 D N -0.762 119.431 120.400 -0.346 0.000 2.957 116 D HA 0.151 4.790 4.640 -0.001 0.000 0.352 116 D C -0.137 175.997 176.300 -0.277 0.000 1.352 116 D CA -0.575 53.294 54.000 -0.219 0.000 0.831 116 D CB 0.128 40.872 40.800 -0.094 0.000 1.147 116 D HN 0.278 nan 8.370 nan 0.000 0.467 117 L N 1.758 122.760 121.223 -0.368 0.000 2.530 117 L HA 0.309 4.648 4.340 -0.001 0.000 0.273 117 L C -2.342 174.282 176.870 -0.409 0.000 1.141 117 L CA -1.154 53.348 54.840 -0.563 0.000 0.905 117 L CB 0.141 41.862 42.059 -0.564 0.000 1.202 117 L HN -0.140 nan 8.230 nan 0.000 0.473 118 P HA -0.056 nan 4.420 nan 0.000 0.263 118 P C 0.944 178.136 177.300 -0.180 0.000 1.195 118 P CA 0.017 62.921 63.100 -0.327 0.000 0.762 118 P CB 0.875 32.283 31.700 -0.486 0.000 0.799 119 V N 4.887 124.760 119.914 -0.067 0.000 2.380 119 V HA -0.283 3.837 4.120 -0.001 0.000 0.251 119 V C 1.671 177.823 176.094 0.097 0.000 1.063 119 V CA 1.883 64.193 62.300 0.017 0.000 1.055 119 V CB -1.176 30.663 31.823 0.026 0.000 0.657 119 V HN 0.508 nan 8.190 nan 0.000 0.455 120 F N 1.294 121.206 119.950 -0.063 0.000 2.202 120 F HA -0.153 4.373 4.527 -0.001 0.000 0.301 120 F C 2.081 178.006 175.800 0.209 0.000 1.082 120 F CA 2.241 60.262 58.000 0.035 0.000 1.313 120 F CB -0.480 38.517 39.000 -0.006 0.000 1.024 120 F HN 0.478 nan 8.300 nan 0.000 0.495 121 H N -1.419 117.587 119.070 -0.107 0.000 2.549 121 H HA 0.363 4.918 4.556 -0.001 0.000 0.279 121 H C 2.005 177.310 175.328 -0.039 0.000 1.018 121 H CA 0.078 56.034 56.048 -0.153 0.000 1.175 121 H CB 0.271 29.971 29.762 -0.102 0.000 1.485 121 H HN 0.295 nan 8.280 nan 0.000 0.543 122 A N 1.684 124.563 122.820 0.099 0.000 1.855 122 A HA -0.154 4.166 4.320 -0.001 0.000 0.215 122 A C 2.146 179.850 177.584 0.199 0.000 1.191 122 A CA 1.024 53.159 52.037 0.164 0.000 0.613 122 A CB -0.019 19.054 19.000 0.122 0.000 0.829 122 A HN 0.101 nan 8.150 nan 0.000 0.442 123 K N -0.140 120.317 120.400 0.096 0.000 1.987 123 K HA -0.225 4.094 4.320 -0.001 0.000 0.216 123 K C 1.969 178.615 176.600 0.077 0.000 1.051 123 K CA 1.886 58.212 56.287 0.065 0.000 0.942 123 K CB -0.804 31.704 32.500 0.014 0.000 0.722 123 K HN 0.773 nan 8.250 nan 0.000 0.444 124 E N -0.033 120.193 120.200 0.044 0.000 2.160 124 E HA -0.201 4.148 4.350 -0.001 0.000 0.195 124 E C 2.002 178.658 176.600 0.094 0.000 0.991 124 E CA 0.899 57.319 56.400 0.034 0.000 0.810 124 E CB -0.194 29.492 29.700 -0.024 0.000 0.742 124 E HN 0.250 nan 8.360 nan 0.000 0.466 125 F N 1.514 121.492 119.950 0.046 0.000 2.113 125 F HA -0.177 4.350 4.527 -0.001 0.000 0.297 125 F C 2.544 178.400 175.800 0.093 0.000 1.103 125 F CA 2.248 60.299 58.000 0.085 0.000 1.248 125 F CB -0.763 38.298 39.000 0.103 0.000 0.999 125 F HN 0.124 nan 8.300 nan 0.000 0.475 126 T N -2.322 112.347 114.554 0.192 0.000 2.881 126 T HA -0.162 4.187 4.350 -0.001 0.000 0.270 126 T C 1.660 176.348 174.700 -0.019 0.000 1.068 126 T CA 1.588 63.753 62.100 0.109 0.000 1.131 126 T CB -0.600 68.412 68.868 0.240 0.000 0.871 126 T HN 0.477 nan 8.240 nan 0.000 0.479 127 E N 0.942 121.133 120.200 -0.015 0.000 2.046 127 E HA 0.061 4.411 4.350 -0.001 0.000 0.190 127 E C 2.211 178.767 176.600 -0.073 0.000 0.982 127 E CA 1.106 57.487 56.400 -0.031 0.000 0.800 127 E CB -0.256 29.436 29.700 -0.013 0.000 0.756 127 E HN 0.515 nan 8.360 nan 0.000 0.449 128 I N 1.284 121.788 120.570 -0.110 0.000 2.361 128 I HA -0.257 3.912 4.170 -0.001 0.000 0.251 128 I C 2.523 178.534 176.117 -0.178 0.000 1.133 128 I CA 0.770 61.993 61.300 -0.128 0.000 1.413 128 I CB -0.323 37.602 38.000 -0.124 0.000 1.073 128 I HN 0.090 nan 8.210 nan 0.000 0.424 129 A N 0.982 123.628 122.820 -0.291 0.000 1.877 129 A HA -0.248 4.072 4.320 -0.001 0.000 0.216 129 A C 2.468 179.977 177.584 -0.124 0.000 1.186 129 A CA 1.767 53.642 52.037 -0.270 0.000 0.620 129 A CB -0.660 18.114 19.000 -0.376 0.000 0.822 129 A HN 0.340 nan 8.150 nan 0.000 0.443 130 R N -0.002 120.447 120.500 -0.086 0.000 2.080 130 R HA -0.205 4.134 4.340 -0.001 0.000 0.236 130 R C 2.056 178.331 176.300 -0.042 0.000 1.137 130 R CA 2.012 58.086 56.100 -0.043 0.000 0.943 130 R CB -0.392 29.894 30.300 -0.024 0.000 0.846 130 R HN 0.696 nan 8.270 nan 0.000 0.431 131 E N -0.043 120.127 120.200 -0.048 0.000 2.097 131 E HA -0.197 4.153 4.350 -0.001 0.000 0.196 131 E C 1.733 178.307 176.600 -0.043 0.000 1.000 131 E CA 1.196 57.572 56.400 -0.041 0.000 0.804 131 E CB -0.012 29.663 29.700 -0.042 0.000 0.740 131 E HN 0.379 nan 8.360 nan 0.000 0.454 132 E N -0.583 119.583 120.200 -0.056 0.000 2.482 132 E HA -0.016 4.333 4.350 -0.001 0.000 0.196 132 E C 1.163 177.736 176.600 -0.044 0.000 1.047 132 E CA 0.720 57.088 56.400 -0.053 0.000 0.869 132 E CB 0.469 30.130 29.700 -0.065 0.000 0.836 132 E HN 0.415 nan 8.360 nan 0.000 0.520 133 G N 1.375 110.153 108.800 -0.037 0.000 2.137 133 G HA2 -0.217 3.742 3.960 -0.001 0.000 0.237 133 G HA3 -0.217 3.742 3.960 -0.001 0.000 0.237 133 G C 0.103 174.994 174.900 -0.015 0.000 1.002 133 G CA -0.078 45.009 45.100 -0.023 0.000 0.702 133 G HN 0.151 nan 8.290 nan 0.000 0.515 134 I N 0.959 121.514 120.570 -0.025 0.000 2.321 134 I HA 0.329 4.499 4.170 -0.001 0.000 0.291 134 I C 0.766 176.882 176.117 -0.002 0.000 0.998 134 I CA -0.830 60.465 61.300 -0.009 0.000 1.227 134 I CB 1.200 39.189 38.000 -0.018 0.000 1.368 134 I HN 0.050 nan 8.210 nan 0.000 0.466 135 K N 3.899 124.313 120.400 0.024 0.000 2.237 135 K HA 0.314 4.634 4.320 -0.001 0.000 0.270 135 K C 0.383 177.003 176.600 0.033 0.000 1.015 135 K CA -0.343 55.965 56.287 0.034 0.000 0.949 135 K CB 0.946 33.474 32.500 0.047 0.000 0.976 135 K HN 0.680 nan 8.250 nan 0.000 0.472 136 T N -1.744 112.845 114.554 0.059 0.000 2.875 136 T HA 0.429 4.779 4.350 -0.001 0.000 0.284 136 T C -0.185 174.486 174.700 -0.048 0.000 0.995 136 T CA -0.899 61.233 62.100 0.053 0.000 1.060 136 T CB 1.032 70.061 68.868 0.270 0.000 0.967 136 T HN 0.139 nan 8.240 nan 0.000 0.476 137 V N 3.602 123.366 119.914 -0.250 0.000 2.407 137 V HA 0.504 4.624 4.120 -0.001 0.000 0.291 137 V C -0.998 174.873 176.094 -0.372 0.000 1.018 137 V CA -0.854 61.220 62.300 -0.377 0.000 0.842 137 V CB 0.697 32.163 31.823 -0.594 0.000 0.996 137 V HN 0.874 nan 8.190 nan 0.000 0.426 138 F N 4.102 124.003 119.950 -0.082 0.000 2.450 138 F HA 0.618 5.145 4.527 -0.001 0.000 0.332 138 F C 0.093 175.917 175.800 0.040 0.000 1.093 138 F CA -0.575 57.416 58.000 -0.015 0.000 1.003 138 F CB 1.812 40.810 39.000 -0.002 0.000 1.151 138 F HN 0.347 nan 8.300 nan 0.000 0.474 139 L N 2.854 124.186 121.223 0.182 0.000 2.379 139 L HA 0.867 5.206 4.340 -0.001 0.000 0.269 139 L C -0.773 176.156 176.870 0.099 0.000 1.084 139 L CA -0.382 54.534 54.840 0.126 0.000 0.802 139 L CB 1.200 43.288 42.059 0.049 0.000 1.175 139 L HN 0.755 nan 8.230 nan 0.000 0.448 140 A N 3.504 126.355 122.820 0.052 0.000 2.459 140 A HA 0.805 5.124 4.320 -0.001 0.000 0.296 140 A C -0.975 176.619 177.584 0.016 0.000 1.039 140 A CA -0.098 51.966 52.037 0.045 0.000 0.698 140 A CB 1.411 20.456 19.000 0.075 0.000 1.261 140 A HN 0.965 nan 8.150 nan 0.000 0.405 141 A N 2.522 125.345 122.820 0.004 0.000 2.263 141 A HA 0.895 5.215 4.320 -0.001 0.000 0.318 141 A C -2.075 175.515 177.584 0.011 0.000 1.111 141 A CA -1.800 50.231 52.037 -0.010 0.000 0.901 141 A CB 0.235 19.212 19.000 -0.038 0.000 1.280 141 A HN 0.444 nan 8.150 nan 0.000 0.503 142 P HA -0.089 nan 4.420 nan 0.000 0.222 142 P C 0.532 177.850 177.300 0.029 0.000 1.147 142 P CA 1.221 64.335 63.100 0.024 0.000 0.790 142 P CB 0.036 31.783 31.700 0.078 0.000 0.780 143 N N -1.815 116.899 118.700 0.022 0.000 2.313 143 N HA 0.007 4.747 4.740 -0.001 0.000 0.207 143 N C -0.469 175.047 175.510 0.009 0.000 1.141 143 N CA 0.301 53.360 53.050 0.016 0.000 0.830 143 N CB -0.772 37.720 38.487 0.008 0.000 1.008 143 N HN -0.089 nan 8.380 nan 0.000 0.481 144 T N 4.143 118.705 114.554 0.013 0.000 2.749 144 T HA 0.271 4.620 4.350 -0.001 0.000 0.295 144 T C -2.330 172.380 174.700 0.016 0.000 0.936 144 T CA -0.940 61.169 62.100 0.014 0.000 1.060 144 T CB 1.673 70.554 68.868 0.022 0.000 0.904 144 T HN 0.245 nan 8.240 nan 0.000 0.500 145 P HA 0.259 nan 4.420 nan 0.000 0.274 145 P C 0.254 177.560 177.300 0.011 0.000 1.231 145 P CA -0.424 62.682 63.100 0.010 0.000 0.790 145 P CB 1.023 32.725 31.700 0.005 0.000 0.951 146 D N 1.459 121.867 120.400 0.013 0.000 2.133 146 D HA -0.210 4.430 4.640 -0.001 0.000 0.192 146 D C 1.603 177.908 176.300 0.008 0.000 1.001 146 D CA 1.811 55.819 54.000 0.014 0.000 0.844 146 D CB -0.387 40.421 40.800 0.013 0.000 0.944 146 D HN 0.481 nan 8.370 nan 0.000 0.447 147 E N 0.068 120.270 120.200 0.003 0.000 2.130 147 E HA -0.162 4.188 4.350 -0.001 0.000 0.196 147 E C 2.042 178.637 176.600 -0.008 0.000 0.998 147 E CA 0.790 57.189 56.400 -0.002 0.000 0.806 147 E CB -0.141 29.557 29.700 -0.003 0.000 0.738 147 E HN 0.228 nan 8.360 nan 0.000 0.459 148 R N 0.136 120.633 120.500 -0.006 0.000 2.093 148 R HA 0.031 4.371 4.340 -0.001 0.000 0.224 148 R C 2.154 178.445 176.300 -0.014 0.000 1.101 148 R CA 0.616 56.708 56.100 -0.013 0.000 0.979 148 R CB -0.164 30.133 30.300 -0.006 0.000 0.877 148 R HN 0.206 nan 8.270 nan 0.000 0.441 149 L N 0.866 122.091 121.223 0.003 0.000 2.131 149 L HA -0.188 4.151 4.340 -0.001 0.000 0.210 149 L C 2.422 179.292 176.870 -0.001 0.000 1.092 149 L CA 1.209 56.057 54.840 0.013 0.000 0.759 149 L CB -0.282 41.795 42.059 0.031 0.000 0.903 149 L HN 0.124 nan 8.230 nan 0.000 0.435 150 K N 0.070 120.466 120.400 -0.008 0.000 2.031 150 K HA -0.099 4.220 4.320 -0.001 0.000 0.205 150 K C 1.827 178.403 176.600 -0.041 0.000 1.049 150 K CA 1.311 57.589 56.287 -0.015 0.000 0.939 150 K CB -0.344 32.151 32.500 -0.010 0.000 0.717 150 K HN 0.015 nan 8.250 nan 0.000 0.438 151 V N 1.216 121.098 119.914 -0.053 0.000 2.332 151 V HA -0.251 3.869 4.120 -0.001 0.000 0.248 151 V C 2.290 178.288 176.094 -0.159 0.000 1.055 151 V CA 2.014 64.262 62.300 -0.088 0.000 1.038 151 V CB -0.426 31.349 31.823 -0.079 0.000 0.651 151 V HN 0.290 nan 8.190 nan 0.000 0.450 152 I N 0.263 120.735 120.570 -0.165 0.000 2.179 152 I HA -0.244 3.925 4.170 -0.001 0.000 0.242 152 I C 2.422 178.418 176.117 -0.203 0.000 1.088 152 I CA 2.032 63.171 61.300 -0.269 0.000 1.357 152 I CB -0.501 37.433 38.000 -0.110 0.000 1.051 152 I HN 0.354 nan 8.210 nan 0.000 0.409 153 D N 1.155 121.510 120.400 -0.075 0.000 2.158 153 D HA -0.237 4.403 4.640 -0.001 0.000 0.197 153 D C 1.647 177.921 176.300 -0.045 0.000 0.995 153 D CA 1.521 55.508 54.000 -0.022 0.000 0.846 153 D CB -0.113 40.691 40.800 0.006 0.000 0.941 153 D HN 0.214 nan 8.370 nan 0.000 0.456 154 D N -1.136 119.219 120.400 -0.075 0.000 2.264 154 D HA -0.055 4.584 4.640 -0.001 0.000 0.208 154 D C 1.743 177.989 176.300 -0.089 0.000 0.966 154 D CA 0.669 54.629 54.000 -0.066 0.000 0.864 154 D CB -0.060 40.702 40.800 -0.064 0.000 0.933 154 D HN 0.390 nan 8.370 nan 0.000 0.499 155 M N -0.612 118.875 119.600 -0.189 0.000 2.465 155 M HA 0.064 4.543 4.480 -0.001 0.000 0.249 155 M C 0.185 176.456 176.300 -0.048 0.000 1.130 155 M CA 0.372 55.543 55.300 -0.216 0.000 1.067 155 M CB 0.615 32.865 32.600 -0.583 0.000 1.394 155 M HN -0.265 nan 8.290 nan 0.000 0.483 156 T N 0.871 115.419 114.554 -0.009 0.000 2.817 156 T HA 0.189 4.539 4.350 -0.001 0.000 0.293 156 T C 1.191 175.960 174.700 0.115 0.000 0.964 156 T CA -0.125 62.081 62.100 0.176 0.000 1.085 156 T CB 1.128 70.102 68.868 0.177 0.000 0.921 156 T HN 0.361 nan 8.240 nan 0.000 0.502 157 T N -0.578 114.050 114.554 0.124 0.000 2.975 157 T HA 0.285 4.635 4.350 -0.001 0.000 0.257 157 T C 1.801 176.544 174.700 0.072 0.000 1.003 157 T CA 0.215 62.362 62.100 0.078 0.000 0.932 157 T CB 0.235 69.143 68.868 0.066 0.000 1.087 157 T HN 0.563 nan 8.240 nan 0.000 0.512 158 G N 1.582 110.425 108.800 0.071 0.000 2.688 158 G HA2 0.524 4.484 3.960 -0.001 0.000 0.214 158 G HA3 0.524 4.484 3.960 -0.001 0.000 0.214 158 G C 0.080 175.098 174.900 0.196 0.000 1.211 158 G CA 0.292 45.441 45.100 0.081 0.000 0.853 158 G HN 0.730 nan 8.290 nan 0.000 0.591 159 F N -2.339 117.663 119.950 0.087 0.000 2.843 159 F HA 0.560 5.087 4.527 -0.001 0.000 0.323 159 F C -1.554 174.355 175.800 0.183 0.000 1.142 159 F CA -1.701 56.354 58.000 0.091 0.000 0.925 159 F CB 0.905 39.939 39.000 0.057 0.000 1.277 159 F HN 0.065 nan 8.300 nan 0.000 0.446 160 V N 2.851 123.018 119.914 0.423 0.000 2.432 160 V HA 0.228 4.348 4.120 -0.001 0.000 0.275 160 V C -0.982 175.436 176.094 0.541 0.000 1.043 160 V CA -0.470 62.036 62.300 0.344 0.000 0.925 160 V CB 0.938 32.911 31.823 0.251 0.000 0.985 160 V HN 0.716 nan 8.190 nan 0.000 0.466 161 Y N 6.379 126.835 120.300 0.259 0.000 2.404 161 Y HA 0.526 5.075 4.550 -0.001 0.000 0.344 161 Y C -0.256 175.751 175.900 0.178 0.000 0.970 161 Y CA -1.338 56.932 58.100 0.284 0.000 1.180 161 Y CB 0.732 39.317 38.460 0.208 0.000 1.138 161 Y HN 0.500 nan 8.280 nan 0.000 0.510 162 L N 7.823 129.079 121.223 0.055 0.000 2.276 162 L HA 0.568 4.908 4.340 -0.001 0.000 0.286 162 L C -0.150 176.625 176.870 -0.158 0.000 1.061 162 L CA -0.971 53.866 54.840 -0.006 0.000 0.807 162 L CB 0.885 43.028 42.059 0.140 0.000 1.177 162 L HN 0.479 nan 8.230 nan 0.000 0.429 163 V N 0.248 120.112 119.914 -0.082 0.000 3.046 163 V HA 0.854 4.974 4.120 -0.001 0.000 0.316 163 V C -0.431 175.701 176.094 0.063 0.000 1.104 163 V CA -0.578 61.684 62.300 -0.063 0.000 1.006 163 V CB 2.044 33.687 31.823 -0.301 0.000 1.058 163 V HN 0.728 nan 8.190 nan 0.000 0.440 164 S N 1.247 116.960 115.700 0.023 0.000 2.689 164 S HA 0.511 4.981 4.470 -0.001 0.000 0.274 164 S C -0.064 174.479 174.600 -0.094 0.000 1.176 164 S CA -0.622 57.517 58.200 -0.103 0.000 1.014 164 S CB 1.263 64.241 63.200 -0.370 0.000 1.071 164 S HN 0.841 nan 8.310 nan 0.000 0.478 165 L N 4.485 125.583 121.223 -0.209 0.000 2.552 165 L HA 0.117 4.457 4.340 -0.001 0.000 0.227 165 L C 1.155 177.882 176.870 -0.238 0.000 1.146 165 L CA 0.550 55.252 54.840 -0.230 0.000 0.858 165 L CB -0.353 41.540 42.059 -0.276 0.000 0.969 165 L HN 0.768 nan 8.230 nan 0.000 0.451 166 Y N 0.551 120.776 120.300 -0.126 0.000 2.145 166 Y HA -0.009 4.540 4.550 -0.001 0.000 0.286 166 Y C 1.903 177.744 175.900 -0.098 0.000 1.145 166 Y CA 0.798 58.829 58.100 -0.116 0.000 1.148 166 Y CB -0.783 37.588 38.460 -0.148 0.000 0.981 166 Y HN 0.228 nan 8.280 nan 0.000 0.507 167 G N 0.041 108.873 108.800 0.054 0.000 2.877 167 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.279 167 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.279 167 G C 0.056 174.955 174.900 -0.000 0.000 1.431 167 G CA -0.454 44.653 45.100 0.011 0.000 0.883 167 G HN 0.614 nan 8.290 nan 0.000 0.547 168 T N -1.489 113.061 114.554 -0.007 0.000 2.856 168 T HA 0.468 4.817 4.350 -0.001 0.000 0.329 168 T C 1.371 176.077 174.700 0.011 0.000 1.094 168 T CA 1.199 63.296 62.100 -0.005 0.000 1.112 168 T CB 0.464 69.369 68.868 0.062 0.000 1.009 168 T HN 2.224 nan 8.240 nan 0.000 0.550 174 E N 1.231 121.487 120.200 0.094 0.000 2.222 174 E HA 0.398 4.747 4.350 -0.001 0.000 0.272 174 E C 0.130 176.701 176.600 -0.049 0.000 0.982 174 E CA -1.020 55.425 56.400 0.076 0.000 0.842 174 E CB 1.782 31.533 29.700 0.085 0.000 1.144 174 E HN 0.108 nan 8.360 nan 0.000 0.397 175 I N 4.085 124.582 120.570 -0.122 0.000 2.618 175 I HA 0.045 4.215 4.170 -0.001 0.000 0.284 175 I C -1.742 174.325 176.117 -0.083 0.000 1.146 175 I CA -2.084 59.093 61.300 -0.204 0.000 1.425 175 I CB -0.520 37.257 38.000 -0.373 0.000 1.383 175 I HN 0.296 nan 8.210 nan 0.000 0.562 176 P HA 0.041 nan 4.420 nan 0.000 0.267 176 P C 0.422 177.651 177.300 -0.118 0.000 1.200 176 P CA -0.284 62.692 63.100 -0.206 0.000 0.772 176 P CB 0.857 32.296 31.700 -0.435 0.000 0.855 177 K N 0.973 121.336 120.400 -0.062 0.000 2.103 177 K HA -0.128 4.191 4.320 -0.001 0.000 0.207 177 K C 1.931 178.502 176.600 -0.048 0.000 1.048 177 K CA 1.755 58.052 56.287 0.018 0.000 0.930 177 K CB -0.898 31.578 32.500 -0.041 0.000 0.716 177 K HN 0.502 nan 8.250 nan 0.000 0.444 178 T N 0.491 114.918 114.554 -0.212 0.000 2.962 178 T HA -0.049 4.301 4.350 -0.001 0.000 0.270 178 T C 1.738 176.287 174.700 -0.251 0.000 1.088 178 T CA 1.148 63.106 62.100 -0.236 0.000 1.127 178 T CB -0.043 68.602 68.868 -0.372 0.000 0.883 178 T HN 0.322 nan 8.240 nan 0.000 0.493 179 A N -0.653 121.930 122.820 -0.394 0.000 1.898 179 A HA 0.120 4.440 4.320 -0.001 0.000 0.214 179 A C 1.949 179.313 177.584 -0.367 0.000 1.183 179 A CA 0.903 52.520 52.037 -0.700 0.000 0.622 179 A CB -0.919 17.314 19.000 -1.279 0.000 0.824 179 A HN 0.640 nan 8.150 nan 0.000 0.444 180 Y N 0.174 120.395 120.300 -0.133 0.000 2.224 180 Y HA -0.226 4.324 4.550 -0.001 0.000 0.289 180 Y C 2.393 178.315 175.900 0.036 0.000 1.146 180 Y CA 1.518 59.642 58.100 0.040 0.000 1.182 180 Y CB 0.008 38.473 38.460 0.009 0.000 0.983 180 Y HN 0.424 nan 8.280 nan 0.000 0.524 181 D N 0.244 120.722 120.400 0.130 0.000 2.144 181 D HA -0.165 4.475 4.640 -0.001 0.000 0.200 181 D C 2.133 178.479 176.300 0.076 0.000 0.978 181 D CA 0.836 54.882 54.000 0.077 0.000 0.833 181 D CB -0.017 40.795 40.800 0.021 0.000 0.961 181 D HN 0.299 nan 8.370 nan 0.000 0.470 182 L N 1.026 122.286 121.223 0.063 0.000 1.994 182 L HA -0.131 4.208 4.340 -0.001 0.000 0.208 182 L C 2.444 179.406 176.870 0.152 0.000 1.071 182 L CA 1.361 56.255 54.840 0.092 0.000 0.745 182 L CB -1.218 40.891 42.059 0.082 0.000 0.892 182 L HN 0.099 nan 8.230 nan 0.000 0.431 183 L N -0.089 121.273 121.223 0.232 0.000 2.013 183 L HA -0.257 4.083 4.340 -0.001 0.000 0.212 183 L C 2.734 179.697 176.870 0.154 0.000 1.073 183 L CA 2.171 57.141 54.840 0.217 0.000 0.753 183 L CB -0.747 41.471 42.059 0.265 0.000 0.890 183 L HN 0.366 nan 8.230 nan 0.000 0.432 184 R N -0.833 119.756 120.500 0.149 0.000 2.073 184 R HA -0.139 4.200 4.340 -0.001 0.000 0.234 184 R C 2.457 178.806 176.300 0.081 0.000 1.134 184 R CA 1.814 57.979 56.100 0.109 0.000 0.952 184 R CB -0.154 30.206 30.300 0.099 0.000 0.850 184 R HN 0.374 nan 8.270 nan 0.000 0.433 185 R N -0.643 119.903 120.500 0.077 0.000 2.148 185 R HA 0.012 4.351 4.340 -0.001 0.000 0.223 185 R C 2.195 178.533 176.300 0.064 0.000 1.088 185 R CA 0.996 57.132 56.100 0.059 0.000 0.985 185 R CB -0.102 30.228 30.300 0.050 0.000 0.880 185 R HN 0.234 nan 8.270 nan 0.000 0.451 186 A N 1.277 124.146 122.820 0.082 0.000 1.897 186 A HA -0.096 4.224 4.320 -0.001 0.000 0.215 186 A C 1.713 179.345 177.584 0.079 0.000 1.181 186 A CA 1.088 53.176 52.037 0.085 0.000 0.620 186 A CB -0.029 19.037 19.000 0.110 0.000 0.821 186 A HN -0.018 nan 8.150 nan 0.000 0.443 187 K N -0.329 120.120 120.400 0.081 0.000 2.365 187 K HA -0.014 4.306 4.320 -0.001 0.000 0.199 187 K C 1.804 178.438 176.600 0.056 0.000 1.045 187 K CA 0.914 57.243 56.287 0.071 0.000 0.962 187 K CB -0.258 32.287 32.500 0.074 0.000 0.759 187 K HN 0.572 nan 8.250 nan 0.000 0.469 188 R N 0.059 120.590 120.500 0.052 0.000 2.280 188 R HA 0.202 4.541 4.340 -0.001 0.000 0.195 188 R C 1.498 177.819 176.300 0.035 0.000 0.935 188 R CA 0.328 56.452 56.100 0.040 0.000 1.033 188 R CB 0.341 30.664 30.300 0.037 0.000 0.964 188 R HN 0.079 nan 8.270 nan 0.000 0.489 189 I N -0.948 119.645 120.570 0.039 0.000 4.338 189 I HA 0.110 4.280 4.170 -0.001 0.000 0.315 189 I C 0.165 176.303 176.117 0.035 0.000 1.262 189 I CA -0.281 61.039 61.300 0.033 0.000 1.298 189 I CB 0.826 38.845 38.000 0.031 0.000 1.257 189 I HN -0.014 nan 8.210 nan 0.000 0.444 190 C N 1.862 121.190 119.300 0.047 0.000 2.527 190 C HA 0.204 4.664 4.460 -0.001 0.000 0.396 190 C C 1.892 176.910 174.990 0.046 0.000 1.289 190 C CA -0.220 58.829 59.018 0.052 0.000 2.047 190 C CB 0.381 28.167 27.740 0.077 0.000 2.568 190 C HN 0.395 nan 8.230 nan 0.000 0.573 191 R N 1.016 121.540 120.500 0.040 0.000 2.206 191 R HA 0.066 4.406 4.340 -0.001 0.000 0.198 191 R C 0.680 177.002 176.300 0.036 0.000 0.986 191 R CA 0.220 56.340 56.100 0.032 0.000 1.029 191 R CB 0.025 30.339 30.300 0.023 0.000 0.966 191 R HN 0.694 nan 8.270 nan 0.000 0.487 192 N N 1.710 120.442 118.700 0.052 0.000 2.444 192 N HA 0.030 4.769 4.740 -0.001 0.000 0.255 192 N C -0.244 175.309 175.510 0.072 0.000 1.255 192 N CA 0.357 53.446 53.050 0.066 0.000 0.933 192 N CB 0.757 39.307 38.487 0.105 0.000 1.143 192 N HN 0.013 nan 8.380 nan 0.000 0.453 193 K N 0.118 120.544 120.400 0.044 0.000 2.149 193 K HA 0.280 4.599 4.320 -0.001 0.000 0.245 193 K C -0.202 176.494 176.600 0.161 0.000 1.024 193 K CA -0.409 55.891 56.287 0.022 0.000 0.899 193 K CB 0.615 32.992 32.500 -0.205 0.000 1.038 193 K HN 0.384 nan 8.250 nan 0.000 0.496 194 V N -2.418 117.613 119.914 0.195 0.000 2.789 194 V HA 0.809 4.928 4.120 -0.001 0.000 0.311 194 V C -1.009 175.248 176.094 0.271 0.000 1.073 194 V CA -0.950 61.517 62.300 0.278 0.000 0.921 194 V CB 1.604 33.542 31.823 0.192 0.000 1.009 194 V HN 0.825 nan 8.190 nan 0.000 0.426 195 A N 3.681 126.685 122.820 0.306 0.000 2.355 195 A HA 0.979 5.298 4.320 -0.001 0.000 0.324 195 A C -0.334 177.339 177.584 0.149 0.000 1.117 195 A CA -0.298 51.801 52.037 0.102 0.000 0.785 195 A CB 1.911 20.849 19.000 -0.103 0.000 1.254 195 A HN 2.290 nan 8.150 nan 0.000 0.453 196 V N -0.556 119.301 119.914 -0.095 0.000 2.540 196 V HA 0.889 5.009 4.120 -0.001 0.000 0.302 196 V C 0.163 176.072 176.094 -0.308 0.000 1.035 196 V CA -0.027 62.004 62.300 -0.449 0.000 0.873 196 V CB 1.469 32.655 31.823 -1.062 0.000 0.992 196 V HN 1.385 nan 8.190 nan 0.000 0.428 197 G N 3.147 111.776 108.800 -0.284 0.000 3.565 197 G HA2 0.538 4.498 3.960 -0.001 0.000 0.346 197 G HA3 0.538 4.498 3.960 -0.001 0.000 0.346 197 G C -0.344 174.651 174.900 0.158 0.000 1.363 197 G CA -0.291 44.804 45.100 -0.009 0.000 1.134 197 G HN 0.774 nan 8.290 nan 0.000 0.471 198 F N 1.461 121.361 119.950 -0.083 0.000 2.684 198 F HA 0.238 4.765 4.527 -0.001 0.000 0.298 198 F C 1.660 177.399 175.800 -0.102 0.000 1.120 198 F CA -0.347 57.580 58.000 -0.121 0.000 1.332 198 F CB 1.034 39.918 39.000 -0.193 0.000 0.986 198 F HN 0.565 nan 8.300 nan 0.000 0.524 199 G N 2.319 111.188 108.800 0.115 0.000 2.350 199 G HA2 -0.262 3.698 3.960 -0.001 0.000 0.298 199 G HA3 -0.262 3.698 3.960 -0.001 0.000 0.298 199 G C -0.035 174.910 174.900 0.076 0.000 1.037 199 G CA 0.172 45.310 45.100 0.064 0.000 1.074 199 G HN 0.378 nan 8.290 nan 0.000 0.511 200 V N -1.597 118.380 119.914 0.104 0.000 2.963 200 V HA 0.803 4.922 4.120 -0.001 0.000 0.306 200 V C 1.020 177.252 176.094 0.229 0.000 1.077 200 V CA 0.940 63.376 62.300 0.226 0.000 1.124 200 V CB 1.656 33.588 31.823 0.181 0.000 0.987 200 V HN 1.643 nan 8.190 nan 0.000 0.487 201 S N 0.799 116.701 115.700 0.336 0.000 2.800 201 S HA 0.396 4.866 4.470 -0.001 0.000 0.266 201 S C 0.016 174.581 174.600 -0.059 0.000 1.029 201 S CA -0.529 57.735 58.200 0.108 0.000 1.302 201 S CB -0.045 63.224 63.200 0.116 0.000 1.212 201 S HN 0.839 nan 8.310 nan 0.000 0.683 202 K N 0.633 120.867 120.400 -0.276 0.000 2.469 202 K HA 0.520 4.839 4.320 -0.001 0.000 0.254 202 K C 0.232 176.662 176.600 -0.284 0.000 0.939 202 K CA -0.981 55.059 56.287 -0.411 0.000 0.812 202 K CB 1.722 33.807 32.500 -0.691 0.000 1.301 202 K HN -0.046 nan 8.250 nan 0.000 0.433 203 R N 2.389 122.793 120.500 -0.160 0.000 2.119 203 R HA -0.221 4.119 4.340 -0.001 0.000 0.246 203 R C 1.517 177.785 176.300 -0.053 0.000 1.146 203 R CA 2.573 58.624 56.100 -0.083 0.000 0.962 203 R CB -0.242 30.020 30.300 -0.063 0.000 0.863 203 R HN 0.835 nan 8.270 nan 0.000 0.442 204 E N -1.294 118.857 120.200 -0.081 0.000 2.265 204 E HA -0.240 4.109 4.350 -0.001 0.000 0.196 204 E C 1.540 178.217 176.600 0.129 0.000 0.996 204 E CA 1.530 57.934 56.400 0.008 0.000 0.832 204 E CB -0.501 29.203 29.700 0.007 0.000 0.756 204 E HN 0.699 nan 8.360 nan 0.000 0.491 205 H N 0.404 119.507 119.070 0.055 0.000 2.357 205 H HA -0.054 4.502 4.556 -0.001 0.000 0.301 205 H C 2.315 177.679 175.328 0.059 0.000 1.082 205 H CA 1.122 57.215 56.048 0.074 0.000 1.342 205 H CB 0.295 30.088 29.762 0.051 0.000 1.389 205 H HN 0.014 nan 8.280 nan 0.000 0.511 206 V N 0.619 120.626 119.914 0.155 0.000 2.261 206 V HA -0.240 3.880 4.120 -0.001 0.000 0.246 206 V C 2.495 178.630 176.094 0.068 0.000 1.047 206 V CA 1.523 63.868 62.300 0.075 0.000 1.015 206 V CB -0.437 31.404 31.823 0.029 0.000 0.642 206 V HN 0.247 nan 8.190 nan 0.000 0.446 207 V N -0.293 119.660 119.914 0.065 0.000 2.332 207 V HA -0.279 3.840 4.120 -0.001 0.000 0.248 207 V C 2.654 178.799 176.094 0.085 0.000 1.055 207 V CA 2.412 64.747 62.300 0.058 0.000 1.038 207 V CB -0.810 31.040 31.823 0.045 0.000 0.651 207 V HN 0.603 nan 8.190 nan 0.000 0.450 208 S N -0.446 115.332 115.700 0.129 0.000 2.355 208 S HA -0.102 4.367 4.470 -0.001 0.000 0.222 208 S C 1.939 176.669 174.600 0.216 0.000 1.031 208 S CA 1.514 59.820 58.200 0.178 0.000 0.993 208 S CB -0.298 63.061 63.200 0.265 0.000 0.859 208 S HN 0.505 nan 8.310 nan 0.000 0.453 209 L N 1.053 122.392 121.223 0.194 0.000 2.083 209 L HA -0.070 4.269 4.340 -0.001 0.000 0.209 209 L C 2.376 179.300 176.870 0.091 0.000 1.083 209 L CA 1.052 55.976 54.840 0.141 0.000 0.752 209 L CB -0.492 41.575 42.059 0.014 0.000 0.899 209 L HN 0.350 nan 8.230 nan 0.000 0.433 210 L N -0.292 120.970 121.223 0.065 0.000 2.156 210 L HA -0.189 4.151 4.340 -0.001 0.000 0.208 210 L C 2.636 179.543 176.870 0.062 0.000 1.095 210 L CA 1.037 55.906 54.840 0.049 0.000 0.770 210 L CB -0.440 41.639 42.059 0.035 0.000 0.914 210 L HN 0.271 nan 8.230 nan 0.000 0.439 211 K N 0.302 120.747 120.400 0.074 0.000 2.155 211 K HA -0.129 4.190 4.320 -0.001 0.000 0.203 211 K C 1.302 177.946 176.600 0.072 0.000 1.052 211 K CA 0.962 57.288 56.287 0.064 0.000 0.948 211 K CB 0.249 32.785 32.500 0.059 0.000 0.728 211 K HN 0.168 nan 8.250 nan 0.000 0.448 212 E N -0.231 120.034 120.200 0.108 0.000 2.403 212 E HA 0.044 4.393 4.350 -0.001 0.000 0.187 212 E C 0.605 177.270 176.600 0.109 0.000 1.073 212 E CA 0.630 57.103 56.400 0.122 0.000 0.888 212 E CB 0.651 30.480 29.700 0.214 0.000 1.035 212 E HN 0.600 nan 8.360 nan 0.000 0.471 213 G N 0.915 109.765 108.800 0.084 0.000 2.144 213 G HA2 -0.264 3.695 3.960 -0.001 0.000 0.218 213 G HA3 -0.264 3.695 3.960 -0.001 0.000 0.218 213 G C 0.436 175.378 174.900 0.071 0.000 0.988 213 G CA -0.020 45.125 45.100 0.074 0.000 0.659 213 G HN 0.450 nan 8.290 nan 0.000 0.522 214 A N 0.110 122.965 122.820 0.058 0.000 2.350 214 A HA 0.650 4.970 4.320 -0.001 0.000 0.293 214 A C 1.124 178.738 177.584 0.050 0.000 1.231 214 A CA 0.664 52.719 52.037 0.030 0.000 0.883 214 A CB -0.016 18.959 19.000 -0.042 0.000 1.133 214 A HN 0.414 nan 8.150 nan 0.000 0.533 215 N N 2.021 120.785 118.700 0.106 0.000 2.166 215 N HA 0.043 4.782 4.740 -0.001 0.000 0.186 215 N C 0.829 176.453 175.510 0.190 0.000 1.019 215 N CA 1.663 54.824 53.050 0.184 0.000 0.856 215 N CB 0.092 38.733 38.487 0.256 0.000 0.993 215 N HN 0.733 nan 8.380 nan 0.000 0.426 216 G N -0.788 108.031 108.800 0.033 0.000 2.662 216 G HA2 0.539 4.499 3.960 -0.001 0.000 0.302 216 G HA3 0.539 4.499 3.960 -0.001 0.000 0.302 216 G C -1.535 173.181 174.900 -0.306 0.000 1.389 216 G CA -0.418 44.450 45.100 -0.387 0.000 0.998 216 G HN -0.064 nan 8.290 nan 0.000 0.502 217 V N 2.509 122.266 119.914 -0.262 0.000 2.328 217 V HA 0.319 4.439 4.120 -0.001 0.000 0.278 217 V C 0.369 176.367 176.094 -0.161 0.000 1.021 217 V CA -0.655 61.536 62.300 -0.182 0.000 0.838 217 V CB 1.238 32.995 31.823 -0.111 0.000 0.999 217 V HN 0.577 nan 8.190 nan 0.000 0.447 218 V N 5.837 125.688 119.914 -0.105 0.000 2.686 218 V HA 0.314 4.434 4.120 -0.001 0.000 0.295 218 V C 0.097 176.199 176.094 0.013 0.000 1.055 218 V CA -0.157 62.125 62.300 -0.030 0.000 1.050 218 V CB 1.738 33.624 31.823 0.106 0.000 0.984 218 V HN 0.600 nan 8.190 nan 0.000 0.482 219 V N 4.007 123.944 119.914 0.038 0.000 2.398 219 V HA 0.588 4.707 4.120 -0.001 0.000 0.282 219 V C 0.654 176.816 176.094 0.114 0.000 1.014 219 V CA 0.428 62.761 62.300 0.055 0.000 0.838 219 V CB 0.929 32.765 31.823 0.022 0.000 1.018 219 V HN 1.000 nan 8.190 nan 0.000 0.432 220 G N 1.876 110.756 108.800 0.133 0.000 2.884 220 G HA2 0.003 3.963 3.960 -0.001 0.000 0.198 220 G HA3 0.003 3.963 3.960 -0.001 0.000 0.198 220 G C 1.372 176.366 174.900 0.157 0.000 1.083 220 G CA 0.973 46.212 45.100 0.232 0.000 0.740 220 G HN 0.520 nan 8.290 nan 0.000 0.690 221 S N 1.433 117.175 115.700 0.071 0.000 2.356 221 S HA -0.024 4.445 4.470 -0.001 0.000 0.223 221 S C 2.730 177.356 174.600 0.043 0.000 1.032 221 S CA 1.429 59.655 58.200 0.044 0.000 1.005 221 S CB -0.302 62.910 63.200 0.020 0.000 0.867 221 S HN 0.548 nan 8.310 nan 0.000 0.449 222 A N 1.079 123.925 122.820 0.043 0.000 1.972 222 A HA 0.007 4.327 4.320 -0.001 0.000 0.219 222 A C 2.037 179.629 177.584 0.013 0.000 1.169 222 A CA 1.080 53.132 52.037 0.025 0.000 0.635 222 A CB -0.552 18.462 19.000 0.024 0.000 0.810 222 A HN 0.474 nan 8.150 nan 0.000 0.446 223 L N -1.090 120.150 121.223 0.029 0.000 2.162 223 L HA -0.045 4.294 4.340 -0.001 0.000 0.205 223 L C 2.340 179.208 176.870 -0.003 0.000 1.086 223 L CA 0.581 55.422 54.840 0.002 0.000 0.778 223 L CB -0.455 41.614 42.059 0.017 0.000 0.928 223 L HN 0.198 nan 8.230 nan 0.000 0.446 224 V N 0.312 120.261 119.914 0.057 0.000 2.667 224 V HA -0.231 3.889 4.120 -0.001 0.000 0.252 224 V C 2.532 178.639 176.094 0.022 0.000 1.065 224 V CA 1.461 63.800 62.300 0.066 0.000 1.083 224 V CB -0.436 31.471 31.823 0.140 0.000 0.692 224 V HN 0.417 nan 8.190 nan 0.000 0.468 225 K N 0.403 120.808 120.400 0.009 0.000 2.057 225 K HA -0.142 4.178 4.320 -0.001 0.000 0.207 225 K C 2.051 178.630 176.600 -0.034 0.000 1.049 225 K CA 1.711 57.990 56.287 -0.012 0.000 0.931 225 K CB -0.195 32.298 32.500 -0.011 0.000 0.714 225 K HN 0.414 nan 8.250 nan 0.000 0.440 226 I N 0.875 121.416 120.570 -0.047 0.000 2.394 226 I HA -0.224 3.946 4.170 -0.001 0.000 0.251 226 I C 2.051 178.113 176.117 -0.093 0.000 1.136 226 I CA 0.855 62.108 61.300 -0.079 0.000 1.425 226 I CB -0.070 37.889 38.000 -0.069 0.000 1.079 226 I HN 0.189 nan 8.210 nan 0.000 0.425 227 I N 0.541 121.061 120.570 -0.082 0.000 2.439 227 I HA -0.145 4.025 4.170 -0.001 0.000 0.251 227 I C 2.524 178.646 176.117 0.008 0.000 1.139 227 I CA 1.306 62.573 61.300 -0.055 0.000 1.438 227 I CB -0.601 37.385 38.000 -0.024 0.000 1.085 227 I HN 0.223 nan 8.210 nan 0.000 0.427 228 G N 0.160 108.961 108.800 0.001 0.000 2.534 228 G HA2 -0.131 3.829 3.960 -0.001 0.000 0.217 228 G HA3 -0.131 3.829 3.960 -0.001 0.000 0.217 228 G C 1.466 176.357 174.900 -0.015 0.000 1.128 228 G CA 0.285 45.390 45.100 0.007 0.000 0.784 228 G HN 0.416 nan 8.290 nan 0.000 0.542 229 E N -0.093 120.080 120.200 -0.045 0.000 2.166 229 E HA 0.056 4.405 4.350 -0.001 0.000 0.192 229 E C 1.812 178.357 176.600 -0.091 0.000 0.967 229 E CA 0.416 56.770 56.400 -0.075 0.000 0.840 229 E CB 0.184 29.816 29.700 -0.113 0.000 0.795 229 E HN 0.138 nan 8.360 nan 0.000 0.470 230 K N 0.054 120.402 120.400 -0.087 0.000 2.360 230 K HA 0.181 4.501 4.320 -0.001 0.000 0.196 230 K C 1.105 177.730 176.600 0.042 0.000 1.049 230 K CA 0.686 56.934 56.287 -0.066 0.000 1.049 230 K CB 1.150 33.581 32.500 -0.114 0.000 0.881 230 K HN 0.185 nan 8.250 nan 0.000 0.542 231 G N 2.639 111.480 108.800 0.069 0.000 2.622 231 G HA2 -0.422 3.538 3.960 -0.001 0.000 0.307 231 G HA3 -0.422 3.538 3.960 -0.001 0.000 0.307 231 G C 0.806 175.858 174.900 0.254 0.000 1.226 231 G CA 0.674 45.855 45.100 0.136 0.000 0.997 231 G HN 0.312 nan 8.290 nan 0.000 0.551 232 R N 1.169 121.795 120.500 0.210 0.000 2.193 232 R HA -0.005 4.335 4.340 -0.001 0.000 0.229 232 R C 1.712 178.189 176.300 0.296 0.000 1.110 232 R CA 1.409 57.652 56.100 0.238 0.000 0.988 232 R CB -0.151 30.221 30.300 0.121 0.000 0.871 232 R HN 0.549 nan 8.270 nan 0.000 0.458 233 E N 0.388 120.733 120.200 0.243 0.000 2.445 233 E HA 0.068 4.417 4.350 -0.001 0.000 0.189 233 E C 1.388 178.188 176.600 0.334 0.000 1.069 233 E CA 0.226 56.783 56.400 0.262 0.000 0.871 233 E CB 0.369 30.203 29.700 0.222 0.000 0.991 233 E HN 0.282 nan 8.360 nan 0.000 0.481 234 A N 1.134 124.114 122.820 0.267 0.000 1.933 234 A HA -0.175 4.144 4.320 -0.001 0.000 0.218 234 A C 2.227 179.839 177.584 0.047 0.000 1.175 234 A CA 1.779 53.862 52.037 0.077 0.000 0.628 234 A CB -0.818 17.979 19.000 -0.337 0.000 0.814 234 A HN 0.227 nan 8.150 nan 0.000 0.444 235 T N 0.592 115.219 114.554 0.121 0.000 2.442 235 T HA -0.320 4.030 4.350 -0.001 0.000 0.237 235 T C 1.671 176.388 174.700 0.029 0.000 1.361 235 T CA 2.401 64.585 62.100 0.140 0.000 1.127 235 T CB -0.630 68.400 68.868 0.272 0.000 0.845 235 T HN 0.682 nan 8.240 nan 0.000 0.433 236 E N 0.865 121.034 120.200 -0.052 0.000 2.070 236 E HA -0.083 4.266 4.350 -0.001 0.000 0.197 236 E C 1.950 178.379 176.600 -0.285 0.000 1.004 236 E CA 1.368 57.628 56.400 -0.234 0.000 0.805 236 E CB -0.722 28.704 29.700 -0.457 0.000 0.744 236 E HN 0.658 nan 8.360 nan 0.000 0.451 237 F N 0.265 120.197 119.950 -0.030 0.000 2.293 237 F HA -0.045 4.481 4.527 -0.001 0.000 0.300 237 F C 1.994 177.749 175.800 -0.075 0.000 1.086 237 F CA 0.610 58.581 58.000 -0.049 0.000 1.375 237 F CB -0.358 38.610 39.000 -0.054 0.000 1.045 237 F HN -0.043 nan 8.300 nan 0.000 0.516 238 L N 0.001 121.253 121.223 0.048 0.000 2.056 238 L HA -0.194 4.145 4.340 -0.001 0.000 0.207 238 L C 2.327 179.181 176.870 -0.027 0.000 1.078 238 L CA 1.425 56.244 54.840 -0.034 0.000 0.749 238 L CB -0.596 41.383 42.059 -0.134 0.000 0.901 238 L HN 0.078 nan 8.230 nan 0.000 0.433 239 K N -0.282 120.117 120.400 -0.000 0.000 2.097 239 K HA -0.147 4.172 4.320 -0.001 0.000 0.206 239 K C 2.181 178.730 176.600 -0.084 0.000 1.049 239 K CA 0.927 57.228 56.287 0.024 0.000 0.933 239 K CB -0.031 32.534 32.500 0.108 0.000 0.717 239 K HN 0.100 nan 8.250 nan 0.000 0.442 240 K N 1.255 121.619 120.400 -0.061 0.000 2.057 240 K HA -0.133 4.186 4.320 -0.001 0.000 0.206 240 K C 2.066 178.622 176.600 -0.073 0.000 1.050 240 K CA 1.202 57.451 56.287 -0.062 0.000 0.935 240 K CB -0.120 32.362 32.500 -0.030 0.000 0.715 240 K HN -0.061 nan 8.250 nan 0.000 0.439 241 K N 1.389 121.759 120.400 -0.050 0.000 2.026 241 K HA -0.073 4.246 4.320 -0.001 0.000 0.208 241 K C 1.885 178.417 176.600 -0.113 0.000 1.048 241 K CA 1.248 57.502 56.287 -0.055 0.000 0.929 241 K CB -0.567 31.916 32.500 -0.028 0.000 0.713 241 K HN -0.106 nan 8.250 nan 0.000 0.439 242 V N 1.623 121.433 119.914 -0.174 0.000 2.626 242 V HA -0.167 3.953 4.120 -0.001 0.000 0.252 242 V C 1.944 177.812 176.094 -0.376 0.000 1.067 242 V CA 1.948 64.086 62.300 -0.270 0.000 1.081 242 V CB -0.511 31.101 31.823 -0.350 0.000 0.686 242 V HN 0.393 nan 8.190 nan 0.000 0.468 243 E N -0.066 119.911 120.200 -0.370 0.000 2.158 243 E HA -0.208 4.141 4.350 -0.001 0.000 0.191 243 E C 2.202 178.708 176.600 -0.156 0.000 0.982 243 E CA 0.980 57.201 56.400 -0.298 0.000 0.823 243 E CB -0.011 29.564 29.700 -0.208 0.000 0.766 243 E HN 0.735 nan 8.360 nan 0.000 0.468 244 E N 1.424 121.550 120.200 -0.122 0.000 2.072 244 E HA -0.163 4.186 4.350 -0.001 0.000 0.191 244 E C 2.044 178.596 176.600 -0.080 0.000 0.985 244 E CA 0.648 57.000 56.400 -0.081 0.000 0.801 244 E CB 0.009 29.670 29.700 -0.064 0.000 0.750 244 E HN 0.216 nan 8.360 nan 0.000 0.452 245 L N 0.689 121.857 121.223 -0.092 0.000 2.362 245 L HA -0.068 4.272 4.340 -0.001 0.000 0.219 245 L C 2.156 178.987 176.870 -0.065 0.000 1.134 245 L CA 0.403 55.200 54.840 -0.072 0.000 0.807 245 L CB -0.091 41.930 42.059 -0.064 0.000 0.927 245 L HN 0.253 nan 8.230 nan 0.000 0.447 246 L N -0.714 120.456 121.223 -0.088 0.000 2.590 246 L HA 0.242 4.582 4.340 -0.001 0.000 0.227 246 L C 1.256 178.103 176.870 -0.038 0.000 1.099 246 L CA 0.326 55.130 54.840 -0.061 0.000 0.872 246 L CB -0.014 41.996 42.059 -0.081 0.000 1.088 246 L HN 0.393 nan 8.230 nan 0.000 0.479 247 G N 2.239 111.011 108.800 -0.046 0.000 2.225 247 G HA2 -0.276 3.684 3.960 -0.001 0.000 0.264 247 G HA3 -0.276 3.684 3.960 -0.001 0.000 0.264 247 G C 0.164 175.053 174.900 -0.019 0.000 1.060 247 G CA 0.688 45.771 45.100 -0.029 0.000 0.833 247 G HN 0.475 nan 8.290 nan 0.000 0.498 248 I N 0.000 120.554 120.570 -0.027 0.000 2.984 248 I HA 0.000 4.170 4.170 -0.001 0.000 0.288 248 I CA 0.000 61.297 61.300 -0.006 0.000 1.566 248 I CB 0.000 38.007 38.000 0.012 0.000 1.214 248 I HN 0.000 nan 8.210 nan 0.000 0.494