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 3l93_1_A DATA FIRST_RESID -1 DATA SEQUENCE NAMITKAIYP GTFDPITNGH LDLVTRASAM FSHVILAIAD SSSKKPMFTL DATA SEQUENCE DERVALAKKV TAPLKNVEVL GFSELMAEFA KKHNANILVR GLRSVSDFEY DATA SEQUENCE EWQLANMNRH LMPKLESVFL IPSEKWSFIS SSLVKEVARH GGDITPFLPK DATA SEQUENCE PVTKALLAKL A 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 N HA 0.000 nan 4.740 nan 0.000 0.220 -1 N C 0.000 175.518 175.510 0.013 0.000 1.280 -1 N CA 0.000 53.056 53.050 0.010 0.000 0.885 -1 N CB 0.000 38.493 38.487 0.010 0.000 1.341 0 A N 2.534 125.361 122.820 0.013 0.000 2.531 0 A HA 0.499 4.818 4.320 -0.002 0.000 0.236 0 A C 0.106 177.702 177.584 0.019 0.000 1.062 0 A CA 0.525 52.571 52.037 0.016 0.000 0.760 0 A CB 0.259 19.267 19.000 0.014 0.000 0.995 0 A HN 0.625 nan 8.150 nan 0.000 0.501 1 M N 0.901 120.517 119.600 0.027 0.000 2.593 1 M HA 0.426 4.905 4.480 -0.002 0.000 0.290 1 M C -0.856 175.469 176.300 0.041 0.000 1.244 1 M CA -0.686 54.633 55.300 0.032 0.000 0.857 1 M CB 2.227 34.850 32.600 0.040 0.000 1.738 1 M HN 0.704 nan 8.290 nan 0.000 0.461 2 I N 0.240 120.831 120.570 0.035 0.000 2.297 2 I HA 0.500 4.669 4.170 -0.002 0.000 0.291 2 I C -0.250 175.898 176.117 0.050 0.000 1.033 2 I CA 0.073 61.398 61.300 0.042 0.000 1.253 2 I CB 1.044 39.055 38.000 0.019 0.000 1.396 2 I HN 0.595 nan 8.210 nan 0.000 0.476 3 T N 2.850 117.458 114.554 0.090 0.000 2.771 3 T HA 0.506 4.855 4.350 -0.002 0.000 0.281 3 T C -0.409 174.333 174.700 0.071 0.000 0.982 3 T CA -0.838 61.313 62.100 0.084 0.000 0.978 3 T CB 1.253 70.244 68.868 0.204 0.000 0.930 3 T HN 0.754 nan 8.240 nan 0.000 0.447 4 K N 2.191 122.586 120.400 -0.008 0.000 2.339 4 K HA 0.693 5.012 4.320 -0.002 0.000 0.264 4 K C -0.854 175.682 176.600 -0.108 0.000 0.986 4 K CA -0.649 55.642 56.287 0.008 0.000 0.866 4 K CB 1.088 33.599 32.500 0.019 0.000 1.103 4 K HN 0.878 nan 8.250 nan 0.000 0.441 5 A N 4.433 127.175 122.820 -0.129 0.000 2.356 5 A HA 0.723 5.042 4.320 -0.002 0.000 0.323 5 A C -0.680 176.852 177.584 -0.086 0.000 1.119 5 A CA -0.990 50.892 52.037 -0.258 0.000 0.790 5 A CB 0.514 19.187 19.000 -0.546 0.000 1.273 5 A HN 0.822 nan 8.150 nan 0.000 0.452 6 I N -1.645 118.889 120.570 -0.061 0.000 2.530 6 I HA 0.661 4.830 4.170 -0.002 0.000 0.297 6 I C -1.119 175.075 176.117 0.128 0.000 1.011 6 I CA -0.806 60.518 61.300 0.041 0.000 1.107 6 I CB 1.840 39.873 38.000 0.056 0.000 1.285 6 I HN 0.546 nan 8.210 nan 0.000 0.436 7 Y N 7.461 127.776 120.300 0.025 0.000 2.686 7 Y HA 0.649 5.198 4.550 -0.001 0.000 0.331 7 Y C -2.957 173.071 175.900 0.214 0.000 0.996 7 Y CA -3.307 54.854 58.100 0.102 0.000 1.293 7 Y CB 1.243 39.778 38.460 0.124 0.000 1.092 7 Y HN 0.468 nan 8.280 nan 0.000 0.524 8 P HA 0.735 nan 4.420 nan 0.000 0.290 8 P C -0.480 176.758 177.300 -0.103 0.000 1.283 8 P CA -0.205 62.956 63.100 0.101 0.000 0.869 8 P CB 2.998 34.753 31.700 0.091 0.000 1.100 9 G N -0.117 108.571 108.800 -0.187 0.000 2.430 9 G HA2 0.309 4.268 3.960 -0.002 0.000 0.300 9 G HA3 0.309 4.268 3.960 -0.002 0.000 0.300 9 G C 0.122 174.705 174.900 -0.528 0.000 1.330 9 G CA -0.291 44.359 45.100 -0.751 0.000 0.813 9 G HN 0.270 nan 8.290 nan 0.000 0.487 10 T N 0.118 114.348 114.554 -0.539 0.000 3.009 10 T HA 0.157 4.505 4.350 -0.002 0.000 0.258 10 T C 0.751 175.368 174.700 -0.139 0.000 1.063 10 T CA 0.892 62.837 62.100 -0.259 0.000 1.139 10 T CB -0.378 68.376 68.868 -0.190 0.000 0.890 10 T HN 0.773 nan 8.240 nan 0.000 0.471 11 F N 1.904 121.703 119.950 -0.251 0.000 2.773 11 F HA -0.159 4.367 4.527 -0.002 0.000 0.251 11 F C 0.116 175.854 175.800 -0.103 0.000 1.020 11 F CA -0.100 57.737 58.000 -0.271 0.000 0.924 11 F CB -1.805 37.001 39.000 -0.324 0.000 0.919 11 F HN 0.160 nan 8.300 nan 0.000 0.846 12 D N 1.558 122.015 120.400 0.095 0.000 2.456 12 D HA 0.356 4.995 4.640 -0.002 0.000 0.287 12 D C -2.476 173.956 176.300 0.221 0.000 1.186 12 D CA -1.766 52.332 54.000 0.163 0.000 0.916 12 D CB 1.131 42.010 40.800 0.132 0.000 1.029 12 D HN 0.041 nan 8.370 nan 0.000 0.498 13 P HA 0.344 nan 4.420 nan 0.000 0.286 13 P C 0.161 177.547 177.300 0.145 0.000 1.292 13 P CA -0.899 62.212 63.100 0.019 0.000 0.842 13 P CB 1.340 32.930 31.700 -0.185 0.000 1.207 14 I N 0.959 121.603 120.570 0.123 0.000 2.752 14 I HA -0.000 4.169 4.170 -0.002 0.000 0.289 14 I C 0.641 176.881 176.117 0.205 0.000 1.197 14 I CA 0.835 62.315 61.300 0.300 0.000 1.432 14 I CB 0.368 38.412 38.000 0.072 0.000 1.359 14 I HN 0.482 nan 8.210 nan 0.000 0.571 15 T N 3.031 117.723 114.554 0.230 0.000 2.938 15 T HA 0.303 4.652 4.350 -0.002 0.000 0.285 15 T C 0.999 175.573 174.700 -0.209 0.000 1.028 15 T CA -0.796 61.250 62.100 -0.091 0.000 1.005 15 T CB 1.271 69.979 68.868 -0.267 0.000 1.157 15 T HN 0.586 nan 8.240 nan 0.000 0.550 16 N N 0.434 118.914 118.700 -0.368 0.000 2.223 16 N HA -0.009 4.729 4.740 -0.002 0.000 0.185 16 N C 2.073 177.146 175.510 -0.729 0.000 1.016 16 N CA 1.542 54.159 53.050 -0.721 0.000 0.863 16 N CB -0.983 36.713 38.487 -1.319 0.000 0.983 16 N HN 0.860 nan 8.380 nan 0.000 0.429 17 G N 1.065 109.596 108.800 -0.449 0.000 2.433 17 G HA2 -0.248 3.711 3.960 -0.002 0.000 0.216 17 G HA3 -0.248 3.711 3.960 -0.002 0.000 0.216 17 G C 1.232 176.106 174.900 -0.043 0.000 1.186 17 G CA 0.764 45.747 45.100 -0.195 0.000 0.779 17 G HN 0.382 nan 8.290 nan 0.000 0.543 18 H N -0.032 119.111 119.070 0.122 0.000 2.319 18 H HA -0.072 4.483 4.556 -0.002 0.000 0.297 18 H C 2.503 177.960 175.328 0.214 0.000 1.097 18 H CA 1.343 57.583 56.048 0.320 0.000 1.285 18 H CB -0.858 29.148 29.762 0.407 0.000 1.368 18 H HN 0.296 nan 8.280 nan 0.000 0.495 19 L N 1.466 122.766 121.223 0.127 0.000 2.046 19 L HA -0.149 4.190 4.340 -0.002 0.000 0.208 19 L C 2.081 178.958 176.870 0.012 0.000 1.077 19 L CA 2.079 56.933 54.840 0.024 0.000 0.747 19 L CB -0.804 41.194 42.059 -0.102 0.000 0.896 19 L HN 0.120 nan 8.230 nan 0.000 0.432 20 D N -0.964 119.419 120.400 -0.029 0.000 2.123 20 D HA -0.225 4.414 4.640 -0.002 0.000 0.196 20 D C 2.157 178.493 176.300 0.060 0.000 0.992 20 D CA 1.684 55.713 54.000 0.050 0.000 0.833 20 D CB -0.120 40.772 40.800 0.153 0.000 0.954 20 D HN 0.437 nan 8.370 nan 0.000 0.455 21 L N -0.279 120.986 121.223 0.070 0.000 2.027 21 L HA -0.087 4.252 4.340 -0.002 0.000 0.206 21 L C 2.639 179.436 176.870 -0.122 0.000 1.074 21 L CA 0.757 55.574 54.840 -0.038 0.000 0.745 21 L CB -0.621 41.382 42.059 -0.094 0.000 0.898 21 L HN 0.075 nan 8.230 nan 0.000 0.433 22 V N -0.361 119.547 119.914 -0.010 0.000 2.515 22 V HA -0.253 3.866 4.120 -0.002 0.000 0.250 22 V C 2.469 178.566 176.094 0.005 0.000 1.058 22 V CA 2.354 64.668 62.300 0.023 0.000 1.064 22 V CB -0.142 31.798 31.823 0.195 0.000 0.675 22 V HN 0.503 nan 8.190 nan 0.000 0.461 23 T N 0.051 114.609 114.554 0.007 0.000 2.708 23 T HA -0.185 4.164 4.350 -0.002 0.000 0.266 23 T C 1.958 176.646 174.700 -0.020 0.000 1.037 23 T CA 1.889 63.987 62.100 -0.003 0.000 1.146 23 T CB -0.226 68.646 68.868 0.007 0.000 0.865 23 T HN 0.493 nan 8.240 nan 0.000 0.435 24 R N 1.058 121.545 120.500 -0.023 0.000 2.081 24 R HA 0.078 4.417 4.340 -0.002 0.000 0.235 24 R C 2.840 179.085 176.300 -0.092 0.000 1.131 24 R CA 1.245 57.315 56.100 -0.051 0.000 0.960 24 R CB -0.524 29.757 30.300 -0.032 0.000 0.856 24 R HN 0.349 nan 8.270 nan 0.000 0.436 25 A N 0.450 123.236 122.820 -0.057 0.000 1.883 25 A HA -0.235 4.084 4.320 -0.002 0.000 0.217 25 A C 2.190 179.781 177.584 0.011 0.000 1.186 25 A CA 1.992 54.044 52.037 0.024 0.000 0.624 25 A CB -0.853 18.215 19.000 0.113 0.000 0.822 25 A HN 0.343 nan 8.150 nan 0.000 0.444 26 S N -0.349 115.352 115.700 0.001 0.000 2.383 26 S HA -0.102 4.367 4.470 -0.002 0.000 0.229 26 S C 2.066 176.638 174.600 -0.047 0.000 1.030 26 S CA 1.709 59.904 58.200 -0.008 0.000 1.002 26 S CB -0.457 62.733 63.200 -0.017 0.000 0.829 26 S HN 0.876 nan 8.310 nan 0.000 0.467 27 A N 0.406 123.175 122.820 -0.086 0.000 2.066 27 A HA 0.186 4.505 4.320 -0.002 0.000 0.218 27 A C 2.162 179.640 177.584 -0.176 0.000 1.157 27 A CA 1.149 53.126 52.037 -0.101 0.000 0.670 27 A CB -0.387 18.561 19.000 -0.088 0.000 0.804 27 A HN 0.639 nan 8.150 nan 0.000 0.453 28 M N -1.982 117.415 119.600 -0.338 0.000 2.466 28 M HA 0.245 4.724 4.480 -0.002 0.000 0.265 28 M C -0.574 175.367 176.300 -0.597 0.000 1.122 28 M CA 0.464 55.403 55.300 -0.601 0.000 1.157 28 M CB 0.323 32.250 32.600 -1.122 0.000 1.352 28 M HN 0.305 nan 8.290 nan 0.000 0.464 29 F N -1.213 118.731 119.950 -0.010 0.000 2.523 29 F HA 0.350 4.876 4.527 -0.002 0.000 0.329 29 F C 1.445 177.252 175.800 0.013 0.000 1.061 29 F CA -0.990 57.010 58.000 -0.000 0.000 0.967 29 F CB 0.888 39.885 39.000 -0.005 0.000 1.218 29 F HN -0.192 nan 8.300 nan 0.000 0.480 30 S N -0.810 115.033 115.700 0.237 0.000 2.368 30 S HA -0.167 4.302 4.470 -0.002 0.000 0.225 30 S C 0.029 174.747 174.600 0.196 0.000 1.030 30 S CA 1.443 59.739 58.200 0.160 0.000 0.999 30 S CB -0.439 62.839 63.200 0.129 0.000 0.844 30 S HN 0.669 nan 8.310 nan 0.000 0.459 31 H N -0.866 118.261 119.070 0.096 0.000 2.865 31 H HA 0.594 5.149 4.556 -0.002 0.000 0.362 31 H C -1.715 173.655 175.328 0.069 0.000 1.114 31 H CA -0.556 55.529 56.048 0.061 0.000 1.208 31 H CB 1.395 31.172 29.762 0.026 0.000 1.727 31 H HN -0.094 nan 8.280 nan 0.000 0.534 32 V N 6.455 126.141 119.914 -0.379 0.000 2.531 32 V HA 0.329 4.448 4.120 -0.002 0.000 0.301 32 V C -0.095 175.830 176.094 -0.280 0.000 1.034 32 V CA -0.656 61.538 62.300 -0.177 0.000 0.865 32 V CB 1.582 33.385 31.823 -0.034 0.000 0.995 32 V HN 0.665 nan 8.190 nan 0.000 0.424 33 I N 5.310 125.829 120.570 -0.084 0.000 2.304 33 I HA 0.356 4.525 4.170 -0.002 0.000 0.291 33 I C -0.135 175.986 176.117 0.007 0.000 1.018 33 I CA -0.326 60.953 61.300 -0.034 0.000 1.260 33 I CB 1.389 39.403 38.000 0.024 0.000 1.390 33 I HN 0.469 nan 8.210 nan 0.000 0.475 34 L N 7.430 128.622 121.223 -0.052 0.000 2.283 34 L HA 0.553 4.892 4.340 -0.002 0.000 0.287 34 L C 0.150 176.932 176.870 -0.147 0.000 1.073 34 L CA -0.122 54.640 54.840 -0.131 0.000 0.822 34 L CB 0.474 42.367 42.059 -0.278 0.000 1.186 34 L HN 0.730 nan 8.230 nan 0.000 0.436 35 A N 7.423 130.206 122.820 -0.061 0.000 2.273 35 A HA 0.604 4.922 4.320 -0.002 0.000 0.315 35 A C -0.513 177.208 177.584 0.229 0.000 1.256 35 A CA -0.551 51.461 52.037 -0.043 0.000 0.851 35 A CB 0.432 19.226 19.000 -0.343 0.000 1.172 35 A HN 0.701 nan 8.150 nan 0.000 0.508 36 I N 2.990 123.677 120.570 0.195 0.000 2.307 36 I HA 0.367 4.536 4.170 -0.002 0.000 0.289 36 I C 0.810 176.876 176.117 -0.085 0.000 1.021 36 I CA -0.335 61.063 61.300 0.163 0.000 1.224 36 I CB 1.472 39.501 38.000 0.050 0.000 1.376 36 I HN 0.704 nan 8.210 nan 0.000 0.470 37 A N 4.270 126.932 122.820 -0.264 0.000 2.454 37 A HA 0.033 4.352 4.320 -0.002 0.000 0.260 37 A C 1.110 178.420 177.584 -0.456 0.000 1.106 37 A CA -0.217 51.348 52.037 -0.786 0.000 0.780 37 A CB 0.272 18.953 19.000 -0.531 0.000 1.044 37 A HN 0.851 nan 8.150 nan 0.000 0.498 38 D N 2.041 122.153 120.400 -0.479 0.000 2.126 38 D HA -0.188 4.451 4.640 -0.002 0.000 0.190 38 D C 0.813 177.000 176.300 -0.189 0.000 1.001 38 D CA 2.353 56.201 54.000 -0.253 0.000 0.841 38 D CB -0.052 40.621 40.800 -0.213 0.000 0.949 38 D HN 0.653 nan 8.370 nan 0.000 0.446 39 S N -1.636 113.936 115.700 -0.214 0.000 3.698 39 S HA -0.230 4.239 4.470 -0.002 0.000 0.338 39 S C 1.242 175.783 174.600 -0.099 0.000 1.089 39 S CA 0.521 58.632 58.200 -0.148 0.000 0.991 39 S CB -1.979 61.140 63.200 -0.136 0.000 0.909 39 S HN 0.316 nan 8.310 nan 0.000 0.485 40 S N 1.313 116.959 115.700 -0.090 0.000 2.374 40 S HA -0.190 4.278 4.470 -0.002 0.000 0.227 40 S C 2.182 176.752 174.600 -0.051 0.000 1.037 40 S CA 1.727 59.890 58.200 -0.063 0.000 1.024 40 S CB -0.278 62.889 63.200 -0.054 0.000 0.861 40 S HN 1.094 nan 8.310 nan 0.000 0.456 41 S N 0.712 116.381 115.700 -0.051 0.000 2.507 41 S HA 0.037 4.506 4.470 -0.002 0.000 0.235 41 S C 1.307 175.881 174.600 -0.043 0.000 0.988 41 S CA 0.718 58.893 58.200 -0.042 0.000 0.944 41 S CB -0.274 62.904 63.200 -0.037 0.000 0.762 41 S HN 0.418 nan 8.310 nan 0.000 0.526 42 K N 1.023 121.392 120.400 -0.052 0.000 2.487 42 K HA 0.195 4.514 4.320 -0.002 0.000 0.192 42 K C -0.201 176.374 176.600 -0.042 0.000 1.027 42 K CA -0.057 56.200 56.287 -0.050 0.000 1.054 42 K CB -0.107 32.356 32.500 -0.062 0.000 0.824 42 K HN 0.317 nan 8.250 nan 0.000 0.510 43 K N 1.526 121.902 120.400 -0.040 0.000 4.430 43 K HA -0.154 4.165 4.320 -0.002 0.000 0.283 43 K C -2.617 173.962 176.600 -0.035 0.000 0.845 43 K CA -0.212 56.053 56.287 -0.037 0.000 0.819 43 K CB -1.270 31.208 32.500 -0.036 0.000 1.735 43 K HN 0.174 nan 8.250 nan 0.000 0.429 44 P HA -0.044 nan 4.420 nan 0.000 0.272 44 P C 0.844 178.129 177.300 -0.024 0.000 1.223 44 P CA -0.337 62.760 63.100 -0.005 0.000 0.784 44 P CB 0.660 32.373 31.700 0.021 0.000 0.923 45 M N 1.259 120.841 119.600 -0.031 0.000 2.108 45 M HA -0.043 4.435 4.480 -0.002 0.000 0.261 45 M C -0.239 175.887 176.300 -0.290 0.000 1.066 45 M CA 1.824 57.017 55.300 -0.178 0.000 1.107 45 M CB -0.104 32.361 32.600 -0.225 0.000 1.356 45 M HN 0.141 nan 8.290 nan 0.000 0.406 46 F N 0.850 120.794 119.950 -0.011 0.000 2.421 46 F HA 0.303 4.829 4.527 -0.001 0.000 0.337 46 F C 0.944 176.733 175.800 -0.018 0.000 1.105 46 F CA -0.924 57.070 58.000 -0.010 0.000 1.049 46 F CB 1.053 40.051 39.000 -0.002 0.000 1.139 46 F HN 0.068 nan 8.300 nan 0.000 0.479 47 T N 0.478 115.124 114.554 0.153 0.000 2.795 47 T HA 0.032 4.381 4.350 -0.002 0.000 0.314 47 T C 1.160 175.906 174.700 0.076 0.000 1.069 47 T CA -0.674 61.472 62.100 0.077 0.000 1.071 47 T CB 0.651 69.550 68.868 0.051 0.000 0.988 47 T HN 0.610 nan 8.240 nan 0.000 0.543 48 L N 0.905 122.144 121.223 0.027 0.000 2.013 48 L HA -0.086 4.252 4.340 -0.002 0.000 0.212 48 L C 2.069 178.945 176.870 0.010 0.000 1.073 48 L CA 2.057 56.900 54.840 0.005 0.000 0.753 48 L CB -1.207 40.837 42.059 -0.024 0.000 0.890 48 L HN 0.745 nan 8.230 nan 0.000 0.432 49 D N -0.327 120.083 120.400 0.017 0.000 2.123 49 D HA -0.203 4.436 4.640 -0.002 0.000 0.196 49 D C 2.111 178.420 176.300 0.014 0.000 0.992 49 D CA 1.608 55.616 54.000 0.014 0.000 0.833 49 D CB -0.077 40.733 40.800 0.018 0.000 0.954 49 D HN 0.555 nan 8.370 nan 0.000 0.455 50 E N 0.233 120.461 120.200 0.048 0.000 2.110 50 E HA -0.107 4.242 4.350 -0.002 0.000 0.193 50 E C 2.235 178.808 176.600 -0.044 0.000 0.988 50 E CA 0.622 57.053 56.400 0.051 0.000 0.804 50 E CB 0.057 29.884 29.700 0.212 0.000 0.745 50 E HN 0.212 nan 8.360 nan 0.000 0.458 51 R N 0.254 120.738 120.500 -0.027 0.000 2.090 51 R HA -0.064 4.275 4.340 -0.002 0.000 0.228 51 R C 2.408 178.645 176.300 -0.105 0.000 1.110 51 R CA 0.782 56.825 56.100 -0.094 0.000 0.973 51 R CB -0.174 30.116 30.300 -0.018 0.000 0.869 51 R HN 0.037 nan 8.270 nan 0.000 0.440 52 V N 1.083 120.956 119.914 -0.069 0.000 2.295 52 V HA -0.261 3.858 4.120 -0.002 0.000 0.246 52 V C 2.438 178.484 176.094 -0.081 0.000 1.049 52 V CA 2.046 64.301 62.300 -0.075 0.000 1.024 52 V CB -0.697 31.102 31.823 -0.039 0.000 0.648 52 V HN 0.405 nan 8.190 nan 0.000 0.447 53 A N -0.287 122.494 122.820 -0.065 0.000 1.877 53 A HA -0.166 4.153 4.320 -0.002 0.000 0.216 53 A C 2.223 179.753 177.584 -0.089 0.000 1.186 53 A CA 1.870 53.870 52.037 -0.061 0.000 0.620 53 A CB -0.556 18.421 19.000 -0.039 0.000 0.822 53 A HN 0.497 nan 8.150 nan 0.000 0.443 54 L N -0.893 120.253 121.223 -0.129 0.000 2.046 54 L HA -0.188 4.151 4.340 -0.002 0.000 0.208 54 L C 3.098 179.881 176.870 -0.146 0.000 1.077 54 L CA 1.083 55.829 54.840 -0.157 0.000 0.747 54 L CB -0.554 41.353 42.059 -0.254 0.000 0.896 54 L HN 0.446 nan 8.230 nan 0.000 0.432 55 A N 0.008 122.728 122.820 -0.168 0.000 1.933 55 A HA -0.203 4.116 4.320 -0.002 0.000 0.218 55 A C 2.306 179.801 177.584 -0.148 0.000 1.175 55 A CA 1.528 53.447 52.037 -0.196 0.000 0.628 55 A CB -0.305 18.515 19.000 -0.300 0.000 0.814 55 A HN 0.312 nan 8.150 nan 0.000 0.444 56 K N -0.079 120.252 120.400 -0.116 0.000 2.057 56 K HA -0.132 4.187 4.320 -0.002 0.000 0.207 56 K C 2.035 178.594 176.600 -0.070 0.000 1.049 56 K CA 1.618 57.856 56.287 -0.082 0.000 0.931 56 K CB -0.155 32.309 32.500 -0.059 0.000 0.714 56 K HN 0.429 nan 8.250 nan 0.000 0.440 57 K N 0.544 120.901 120.400 -0.071 0.000 2.057 57 K HA -0.123 4.196 4.320 -0.002 0.000 0.207 57 K C 2.142 178.706 176.600 -0.061 0.000 1.049 57 K CA 1.659 57.911 56.287 -0.059 0.000 0.931 57 K CB -0.117 32.347 32.500 -0.060 0.000 0.714 57 K HN 0.145 nan 8.250 nan 0.000 0.440 58 V N -0.730 119.139 119.914 -0.076 0.000 3.235 58 V HA -0.033 4.086 4.120 -0.002 0.000 0.259 58 V C 1.746 177.801 176.094 -0.066 0.000 1.133 58 V CA 1.613 63.870 62.300 -0.071 0.000 1.128 58 V CB -0.330 31.445 31.823 -0.081 0.000 0.757 58 V HN 0.318 nan 8.190 nan 0.000 0.469 59 T N -3.054 111.456 114.554 -0.074 0.000 3.086 59 T HA 0.436 4.785 4.350 -0.002 0.000 0.250 59 T C 1.835 176.505 174.700 -0.049 0.000 1.074 59 T CA 0.679 62.740 62.100 -0.063 0.000 0.988 59 T CB 0.371 69.190 68.868 -0.082 0.000 0.988 59 T HN 0.716 nan 8.240 nan 0.000 0.530 60 A N 3.374 126.167 122.820 -0.045 0.000 1.903 60 A HA -0.046 4.272 4.320 -0.002 0.000 0.219 60 A C 0.483 178.053 177.584 -0.024 0.000 1.191 60 A CA 1.555 53.573 52.037 -0.032 0.000 0.638 60 A CB -1.771 17.212 19.000 -0.028 0.000 0.823 60 A HN 0.585 nan 8.150 nan 0.000 0.451 61 P HA 0.085 nan 4.420 nan 0.000 0.237 61 P C -0.139 177.151 177.300 -0.016 0.000 1.178 61 P CA 0.560 63.650 63.100 -0.017 0.000 0.766 61 P CB -0.147 31.544 31.700 -0.015 0.000 0.876 62 L N 0.269 121.478 121.223 -0.022 0.000 2.268 62 L HA 0.249 4.588 4.340 -0.002 0.000 0.289 62 L C 1.458 178.314 176.870 -0.022 0.000 1.064 62 L CA -0.482 54.344 54.840 -0.023 0.000 0.824 62 L CB 0.771 42.811 42.059 -0.030 0.000 1.202 62 L HN -0.182 nan 8.230 nan 0.000 0.433 63 K N 1.798 122.192 120.400 -0.010 0.000 2.097 63 K HA -0.133 4.186 4.320 -0.002 0.000 0.206 63 K C 1.182 177.787 176.600 0.009 0.000 1.049 63 K CA 1.436 57.725 56.287 0.003 0.000 0.933 63 K CB -0.053 32.454 32.500 0.013 0.000 0.717 63 K HN 0.661 nan 8.250 nan 0.000 0.442 64 N N 0.220 118.916 118.700 -0.007 0.000 2.279 64 N HA 0.013 4.752 4.740 -0.002 0.000 0.226 64 N C -0.618 174.773 175.510 -0.199 0.000 1.126 64 N CA -0.060 52.983 53.050 -0.012 0.000 0.846 64 N CB 0.369 38.874 38.487 0.031 0.000 1.050 64 N HN -0.174 nan 8.380 nan 0.000 0.502 65 V N 0.542 120.363 119.914 -0.155 0.000 2.513 65 V HA 0.375 4.494 4.120 -0.002 0.000 0.299 65 V C -0.241 175.758 176.094 -0.157 0.000 1.035 65 V CA -0.879 61.297 62.300 -0.208 0.000 0.889 65 V CB 1.939 33.697 31.823 -0.108 0.000 0.988 65 V HN 0.312 nan 8.190 nan 0.000 0.440 66 E N 3.433 123.527 120.200 -0.177 0.000 2.248 66 E HA 0.645 4.993 4.350 -0.002 0.000 0.267 66 E C -1.853 174.712 176.600 -0.058 0.000 0.877 66 E CA -0.576 55.795 56.400 -0.048 0.000 0.759 66 E CB 2.332 32.079 29.700 0.078 0.000 1.182 66 E HN 0.424 nan 8.360 nan 0.000 0.418 67 V N 5.681 125.565 119.914 -0.050 0.000 2.394 67 V HA 0.447 4.566 4.120 -0.002 0.000 0.282 67 V C -0.171 175.908 176.094 -0.024 0.000 1.031 67 V CA -0.505 61.750 62.300 -0.075 0.000 0.881 67 V CB 1.012 32.770 31.823 -0.108 0.000 0.982 67 V HN 0.635 nan 8.190 nan 0.000 0.451 68 L N 3.659 124.880 121.223 -0.003 0.000 2.431 68 L HA 0.722 5.061 4.340 -0.002 0.000 0.266 68 L C 0.472 177.381 176.870 0.065 0.000 0.978 68 L CA -0.552 54.329 54.840 0.068 0.000 0.822 68 L CB 2.335 44.494 42.059 0.167 0.000 1.310 68 L HN 0.744 nan 8.230 nan 0.000 0.409 69 G N 1.623 110.472 108.800 0.082 0.000 2.420 69 G HA2 0.632 4.591 3.960 -0.002 0.000 0.284 69 G HA3 0.632 4.591 3.960 -0.002 0.000 0.284 69 G C -1.143 173.836 174.900 0.131 0.000 1.177 69 G CA -0.187 44.950 45.100 0.061 0.000 0.841 69 G HN 0.534 nan 8.290 nan 0.000 0.527 70 F N -0.528 119.289 119.950 -0.220 0.000 2.645 70 F HA 0.649 5.175 4.527 -0.001 0.000 0.310 70 F C 0.433 176.155 175.800 -0.131 0.000 1.102 70 F CA -0.677 57.200 58.000 -0.206 0.000 0.952 70 F CB 1.958 40.585 39.000 -0.621 0.000 1.326 70 F HN 0.454 nan 8.300 nan 0.000 0.456 71 S N -1.472 114.149 115.700 -0.132 0.000 2.733 71 S HA 0.159 4.627 4.470 -0.002 0.000 0.247 71 S C -0.012 174.567 174.600 -0.035 0.000 1.043 71 S CA -0.154 57.913 58.200 -0.221 0.000 1.066 71 S CB -0.455 62.682 63.200 -0.105 0.000 1.045 71 S HN 0.831 nan 8.310 nan 0.000 0.586 72 E N 1.444 121.771 120.200 0.211 0.000 2.869 72 E HA 0.308 4.657 4.350 -0.002 0.000 0.258 72 E C -0.457 176.328 176.600 0.308 0.000 1.354 72 E CA -0.839 55.705 56.400 0.240 0.000 1.065 72 E CB 0.155 30.020 29.700 0.274 0.000 1.215 72 E HN 0.115 nan 8.360 nan 0.000 0.659 73 L N 1.552 122.917 121.223 0.237 0.000 2.490 73 L HA -0.060 4.279 4.340 -0.002 0.000 0.274 73 L C 1.862 178.919 176.870 0.312 0.000 1.201 73 L CA 0.571 55.549 54.840 0.230 0.000 0.869 73 L CB -0.011 42.130 42.059 0.137 0.000 1.123 73 L HN 0.794 nan 8.230 nan 0.000 0.484 74 M N 2.700 122.490 119.600 0.316 0.000 2.144 74 M HA -0.201 4.278 4.480 -0.002 0.000 0.260 74 M C 1.641 177.997 176.300 0.093 0.000 1.067 74 M CA 2.357 57.752 55.300 0.157 0.000 1.095 74 M CB -0.540 32.147 32.600 0.145 0.000 1.365 74 M HN 0.566 nan 8.290 nan 0.000 0.406 75 A N 0.867 123.738 122.820 0.086 0.000 1.902 75 A HA -0.146 4.173 4.320 -0.002 0.000 0.217 75 A C 2.015 179.626 177.584 0.045 0.000 1.181 75 A CA 1.902 53.964 52.037 0.042 0.000 0.623 75 A CB -0.790 18.221 19.000 0.019 0.000 0.818 75 A HN 0.726 nan 8.150 nan 0.000 0.443 76 E N -1.483 118.765 120.200 0.081 0.000 2.110 76 E HA -0.179 4.170 4.350 -0.002 0.000 0.193 76 E C 1.774 178.424 176.600 0.084 0.000 0.988 76 E CA 1.195 57.638 56.400 0.072 0.000 0.804 76 E CB -0.262 29.499 29.700 0.102 0.000 0.745 76 E HN 0.694 nan 8.360 nan 0.000 0.458 77 F N 1.605 121.536 119.950 -0.031 0.000 2.102 77 F HA -0.168 4.358 4.527 -0.002 0.000 0.298 77 F C 2.278 178.063 175.800 -0.026 0.000 1.105 77 F CA 1.419 59.380 58.000 -0.064 0.000 1.239 77 F CB -0.327 38.438 39.000 -0.391 0.000 0.991 77 F HN -0.072 nan 8.300 nan 0.000 0.474 78 A N 0.093 122.910 122.820 -0.005 0.000 1.877 78 A HA -0.249 4.070 4.320 -0.002 0.000 0.216 78 A C 2.321 179.837 177.584 -0.112 0.000 1.186 78 A CA 1.939 53.932 52.037 -0.074 0.000 0.620 78 A CB -0.896 18.086 19.000 -0.030 0.000 0.822 78 A HN 0.448 nan 8.150 nan 0.000 0.443 79 K N -0.249 120.098 120.400 -0.088 0.000 2.057 79 K HA -0.188 4.131 4.320 -0.002 0.000 0.207 79 K C 2.208 178.715 176.600 -0.156 0.000 1.049 79 K CA 1.747 57.974 56.287 -0.099 0.000 0.931 79 K CB -0.183 32.274 32.500 -0.071 0.000 0.714 79 K HN 0.437 nan 8.250 nan 0.000 0.440 80 K N -0.163 120.110 120.400 -0.212 0.000 2.063 80 K HA -0.168 4.151 4.320 -0.002 0.000 0.208 80 K C 1.317 177.605 176.600 -0.520 0.000 1.048 80 K CA 1.400 57.477 56.287 -0.350 0.000 0.928 80 K CB -0.045 32.212 32.500 -0.405 0.000 0.713 80 K HN 0.390 nan 8.250 nan 0.000 0.442 81 H N 0.568 119.415 119.070 -0.372 0.000 2.524 81 H HA 0.105 4.660 4.556 -0.002 0.000 0.280 81 H C -0.151 175.053 175.328 -0.207 0.000 1.018 81 H CA 0.089 55.942 56.048 -0.324 0.000 1.165 81 H CB 0.122 29.603 29.762 -0.468 0.000 1.411 81 H HN 0.302 nan 8.280 nan 0.000 0.569 82 N N 0.377 119.007 118.700 -0.118 0.000 2.721 82 N HA -0.153 4.586 4.740 -0.002 0.000 0.249 82 N C -0.020 175.451 175.510 -0.065 0.000 1.072 82 N CA 0.696 53.694 53.050 -0.086 0.000 0.710 82 N CB -1.139 37.298 38.487 -0.082 0.000 0.993 82 N HN 0.393 nan 8.380 nan 0.000 0.547 83 A N 0.607 123.387 122.820 -0.067 0.000 2.310 83 A HA 0.530 4.849 4.320 -0.002 0.000 0.299 83 A C 1.123 178.659 177.584 -0.080 0.000 1.147 83 A CA -0.282 51.715 52.037 -0.066 0.000 0.818 83 A CB 0.413 19.373 19.000 -0.066 0.000 1.096 83 A HN 0.437 nan 8.150 nan 0.000 0.495 84 N N 0.571 119.214 118.700 -0.096 0.000 2.184 84 N HA 0.253 4.992 4.740 -0.002 0.000 0.206 84 N C -0.510 174.920 175.510 -0.133 0.000 1.151 84 N CA 0.100 53.093 53.050 -0.094 0.000 0.878 84 N CB 0.335 38.779 38.487 -0.071 0.000 1.014 84 N HN 0.484 nan 8.380 nan 0.000 0.512 85 I N 0.828 121.278 120.570 -0.200 0.000 2.533 85 I HA 0.315 4.483 4.170 -0.002 0.000 0.290 85 I C -1.533 174.439 176.117 -0.242 0.000 1.056 85 I CA -1.285 59.846 61.300 -0.282 0.000 1.057 85 I CB 2.545 40.214 38.000 -0.552 0.000 1.240 85 I HN -0.055 nan 8.210 nan 0.000 0.423 86 L N 8.306 129.410 121.223 -0.199 0.000 2.305 86 L HA 0.603 4.942 4.340 -0.002 0.000 0.284 86 L C -1.016 175.738 176.870 -0.194 0.000 1.013 86 L CA -0.386 54.367 54.840 -0.145 0.000 0.819 86 L CB 1.571 43.572 42.059 -0.097 0.000 1.227 86 L HN 0.294 nan 8.230 nan 0.000 0.417 87 V N 6.140 125.989 119.914 -0.108 0.000 2.439 87 V HA 0.700 4.819 4.120 -0.002 0.000 0.282 87 V C 0.080 176.182 176.094 0.012 0.000 1.039 87 V CA -0.616 61.619 62.300 -0.108 0.000 0.913 87 V CB 1.207 32.984 31.823 -0.077 0.000 0.983 87 V HN 0.734 nan 8.190 nan 0.000 0.460 88 R N 2.552 122.995 120.500 -0.095 0.000 2.795 88 R HA 0.608 4.947 4.340 -0.002 0.000 0.275 88 R C -0.042 176.401 176.300 0.238 0.000 0.981 88 R CA -0.593 55.594 56.100 0.146 0.000 0.917 88 R CB 2.208 32.601 30.300 0.155 0.000 1.202 88 R HN 0.834 nan 8.270 nan 0.000 0.469 89 G N 1.130 110.131 108.800 0.335 0.000 2.400 89 G HA2 0.564 4.523 3.960 -0.002 0.000 0.301 89 G HA3 0.564 4.523 3.960 -0.002 0.000 0.301 89 G C -0.639 174.465 174.900 0.340 0.000 1.154 89 G CA -0.550 44.732 45.100 0.303 0.000 0.852 89 G HN 0.298 nan 8.290 nan 0.000 0.511 90 L N 2.248 123.649 121.223 0.296 0.000 2.353 90 L HA 0.370 4.709 4.340 -0.002 0.000 0.270 90 L C 1.228 178.210 176.870 0.187 0.000 1.003 90 L CA -0.606 54.386 54.840 0.252 0.000 0.862 90 L CB 1.956 44.163 42.059 0.248 0.000 1.221 90 L HN 0.671 nan 8.230 nan 0.000 0.430 91 R N 0.673 121.272 120.500 0.165 0.000 2.173 91 R HA 0.123 4.461 4.340 -0.002 0.000 0.208 91 R C 0.507 176.875 176.300 0.113 0.000 1.035 91 R CA 0.546 56.724 56.100 0.130 0.000 1.004 91 R CB 0.451 30.819 30.300 0.113 0.000 0.917 91 R HN 0.706 nan 8.270 nan 0.000 0.462 92 S N -2.461 113.310 115.700 0.118 0.000 2.683 92 S HA 0.120 4.589 4.470 -0.002 0.000 0.269 92 S C 0.634 175.300 174.600 0.110 0.000 1.165 92 S CA -0.880 57.377 58.200 0.095 0.000 0.840 92 S CB 0.887 64.138 63.200 0.086 0.000 1.169 92 S HN -0.220 nan 8.310 nan 0.000 0.490 93 V N 1.775 121.737 119.914 0.080 0.000 2.427 93 V HA -0.095 4.023 4.120 -0.002 0.000 0.248 93 V C 2.958 179.142 176.094 0.150 0.000 1.051 93 V CA 2.559 64.912 62.300 0.088 0.000 1.048 93 V CB -0.790 31.051 31.823 0.029 0.000 0.666 93 V HN 0.987 nan 8.190 nan 0.000 0.456 94 S N -0.114 115.657 115.700 0.120 0.000 2.382 94 S HA -0.241 4.227 4.470 -0.002 0.000 0.228 94 S C 1.719 176.414 174.600 0.159 0.000 1.027 94 S CA 1.887 60.160 58.200 0.123 0.000 0.991 94 S CB -0.433 62.819 63.200 0.086 0.000 0.823 94 S HN 0.624 nan 8.310 nan 0.000 0.469 95 D N 0.330 120.830 120.400 0.166 0.000 2.144 95 D HA -0.054 4.585 4.640 -0.002 0.000 0.199 95 D C 1.452 177.884 176.300 0.219 0.000 0.984 95 D CA 0.900 55.017 54.000 0.195 0.000 0.834 95 D CB -0.518 40.397 40.800 0.191 0.000 0.955 95 D HN 0.506 nan 8.370 nan 0.000 0.465 96 F N 2.048 122.039 119.950 0.069 0.000 2.095 96 F HA -0.190 4.336 4.527 -0.002 0.000 0.298 96 F C 2.095 177.952 175.800 0.095 0.000 1.104 96 F CA 1.302 59.309 58.000 0.012 0.000 1.232 96 F CB -0.008 38.964 39.000 -0.048 0.000 0.987 96 F HN -0.156 nan 8.300 nan 0.000 0.475 97 E N -0.321 119.971 120.200 0.154 0.000 2.048 97 E HA -0.343 4.006 4.350 -0.002 0.000 0.202 97 E C 2.140 178.882 176.600 0.236 0.000 1.021 97 E CA 2.178 58.704 56.400 0.209 0.000 0.825 97 E CB -1.504 28.340 29.700 0.241 0.000 0.756 97 E HN 0.623 nan 8.360 nan 0.000 0.454 98 Y N 2.126 122.473 120.300 0.077 0.000 2.224 98 Y HA -0.160 4.389 4.550 -0.002 0.000 0.289 98 Y C 2.146 178.046 175.900 -0.000 0.000 1.146 98 Y CA 1.574 59.700 58.100 0.042 0.000 1.182 98 Y CB 0.089 38.575 38.460 0.043 0.000 0.983 98 Y HN -0.047 nan 8.280 nan 0.000 0.524 99 E N -0.659 119.495 120.200 -0.077 0.000 2.106 99 E HA -0.235 4.113 4.350 -0.002 0.000 0.192 99 E C 1.884 178.348 176.600 -0.225 0.000 0.984 99 E CA 1.260 57.585 56.400 -0.125 0.000 0.806 99 E CB -1.006 28.670 29.700 -0.041 0.000 0.750 99 E HN 0.772 nan 8.360 nan 0.000 0.458 100 W N 2.350 123.302 121.300 -0.580 0.000 2.355 100 W HA -0.189 4.470 4.660 -0.002 0.000 0.309 100 W C 2.048 178.394 176.519 -0.289 0.000 1.206 100 W CA 1.799 58.834 57.345 -0.517 0.000 1.284 100 W CB -0.350 28.690 29.460 -0.700 0.000 1.145 100 W HN 0.028 nan 8.180 nan 0.000 0.502 101 Q N 0.037 119.453 119.800 -0.641 0.000 2.020 101 Q HA -0.239 4.099 4.340 -0.002 0.000 0.202 101 Q C 2.290 177.963 176.000 -0.544 0.000 0.982 101 Q CA 2.039 57.364 55.803 -0.798 0.000 0.838 101 Q CB -0.832 27.582 28.738 -0.540 0.000 0.899 101 Q HN 0.391 nan 8.270 nan 0.000 0.423 102 L N 0.672 121.573 121.223 -0.537 0.000 2.017 102 L HA -0.146 4.193 4.340 -0.002 0.000 0.208 102 L C 2.169 178.923 176.870 -0.193 0.000 1.073 102 L CA 2.142 56.744 54.840 -0.396 0.000 0.745 102 L CB -0.768 40.991 42.059 -0.500 0.000 0.894 102 L HN 0.143 nan 8.230 nan 0.000 0.432 103 A N -0.494 122.258 122.820 -0.112 0.000 1.908 103 A HA -0.232 4.087 4.320 -0.002 0.000 0.218 103 A C 2.163 179.716 177.584 -0.052 0.000 1.181 103 A CA 1.955 54.001 52.037 0.016 0.000 0.627 103 A CB -0.824 18.292 19.000 0.194 0.000 0.818 103 A HN 0.659 nan 8.150 nan 0.000 0.445 104 N N -1.091 117.507 118.700 -0.169 0.000 2.142 104 N HA -0.136 4.603 4.740 -0.002 0.000 0.186 104 N C 1.721 177.165 175.510 -0.110 0.000 1.023 104 N CA 1.719 54.670 53.050 -0.164 0.000 0.852 104 N CB -0.275 38.025 38.487 -0.313 0.000 0.998 104 N HN 0.442 nan 8.380 nan 0.000 0.424 105 M N 1.565 121.078 119.600 -0.145 0.000 2.080 105 M HA -0.083 4.396 4.480 -0.002 0.000 0.260 105 M C 1.415 177.721 176.300 0.011 0.000 1.068 105 M CA 1.368 56.630 55.300 -0.063 0.000 1.109 105 M CB -0.272 32.270 32.600 -0.096 0.000 1.342 105 M HN 0.029 nan 8.290 nan 0.000 0.405 106 N N -0.700 117.987 118.700 -0.021 0.000 2.309 106 N HA -0.125 4.614 4.740 -0.002 0.000 0.182 106 N C 1.765 177.271 175.510 -0.007 0.000 1.018 106 N CA 0.906 53.952 53.050 -0.007 0.000 0.876 106 N CB -0.324 38.157 38.487 -0.011 0.000 0.972 106 N HN 0.297 nan 8.380 nan 0.000 0.434 107 R N 0.023 120.526 120.500 0.005 0.000 2.081 107 R HA -0.122 4.216 4.340 -0.002 0.000 0.235 107 R C 2.181 178.493 176.300 0.020 0.000 1.131 107 R CA 1.334 57.441 56.100 0.011 0.000 0.960 107 R CB -0.341 29.973 30.300 0.024 0.000 0.856 107 R HN 0.401 nan 8.270 nan 0.000 0.436 108 H N -0.190 118.859 119.070 -0.035 0.000 2.321 108 H HA -0.041 4.513 4.556 -0.002 0.000 0.300 108 H C 1.674 176.988 175.328 -0.023 0.000 1.087 108 H CA 2.096 58.126 56.048 -0.030 0.000 1.319 108 H CB -0.165 29.574 29.762 -0.039 0.000 1.379 108 H HN 0.171 nan 8.280 nan 0.000 0.501 109 L N -0.789 120.292 121.223 -0.237 0.000 2.093 109 L HA -0.010 4.329 4.340 -0.002 0.000 0.208 109 L C 0.535 177.290 176.870 -0.192 0.000 1.085 109 L CA 0.678 55.354 54.840 -0.274 0.000 0.755 109 L CB -0.012 42.007 42.059 -0.066 0.000 0.904 109 L HN 0.325 nan 8.230 nan 0.000 0.435 110 M N -0.827 118.704 119.600 -0.116 0.000 1.949 110 M HA 0.265 4.744 4.480 -0.002 0.000 0.234 110 M C -2.044 174.218 176.300 -0.064 0.000 0.855 110 M CA -2.158 53.092 55.300 -0.083 0.000 0.800 110 M CB 0.941 33.507 32.600 -0.057 0.000 1.697 110 M HN -0.251 nan 8.290 nan 0.000 0.357 111 P HA -0.152 nan 4.420 nan 0.000 0.219 111 P C 0.497 177.780 177.300 -0.027 0.000 1.146 111 P CA 1.392 64.469 63.100 -0.037 0.000 0.808 111 P CB 0.201 31.880 31.700 -0.034 0.000 0.779 112 K N -1.334 119.045 120.400 -0.034 0.000 2.417 112 K HA 0.173 4.492 4.320 -0.002 0.000 0.196 112 K C 0.314 176.892 176.600 -0.037 0.000 1.023 112 K CA -0.244 56.025 56.287 -0.030 0.000 1.122 112 K CB -0.845 31.637 32.500 -0.030 0.000 0.850 112 K HN 0.086 nan 8.250 nan 0.000 0.521 113 L N 1.994 123.192 121.223 -0.041 0.000 2.281 113 L HA 0.305 4.644 4.340 -0.002 0.000 0.285 113 L C -0.692 176.151 176.870 -0.046 0.000 1.074 113 L CA -0.449 54.360 54.840 -0.051 0.000 0.817 113 L CB 0.971 43.000 42.059 -0.051 0.000 1.168 113 L HN 0.059 nan 8.230 nan 0.000 0.434 114 E N 2.871 123.034 120.200 -0.061 0.000 2.174 114 E HA 0.375 4.724 4.350 -0.002 0.000 0.282 114 E C -0.990 175.555 176.600 -0.091 0.000 0.992 114 E CA -0.052 56.318 56.400 -0.050 0.000 0.803 114 E CB 1.087 30.765 29.700 -0.038 0.000 1.090 114 E HN 0.659 nan 8.360 nan 0.000 0.396 115 S N 2.937 118.591 115.700 -0.077 0.000 2.489 115 S HA 0.490 4.958 4.470 -0.002 0.000 0.277 115 S C -0.676 173.743 174.600 -0.301 0.000 1.230 115 S CA -0.657 57.417 58.200 -0.211 0.000 1.053 115 S CB 0.646 63.767 63.200 -0.132 0.000 0.955 115 S HN 0.475 nan 8.310 nan 0.000 0.488 116 V N 1.336 120.958 119.914 -0.488 0.000 2.823 116 V HA 0.812 4.931 4.120 -0.002 0.000 0.312 116 V C -1.368 174.381 176.094 -0.575 0.000 1.072 116 V CA -1.007 61.097 62.300 -0.326 0.000 0.937 116 V CB 1.289 33.087 31.823 -0.041 0.000 1.013 116 V HN 0.637 nan 8.190 nan 0.000 0.430 117 F N 3.427 123.446 119.950 0.115 0.000 2.508 117 F HA 0.815 5.340 4.527 -0.002 0.000 0.325 117 F C -0.139 175.724 175.800 0.105 0.000 1.090 117 F CA -0.791 57.281 58.000 0.120 0.000 0.945 117 F CB 2.079 41.169 39.000 0.148 0.000 1.156 117 F HN 0.379 nan 8.300 nan 0.000 0.463 118 L N 3.965 125.328 121.223 0.234 0.000 2.386 118 L HA 0.572 4.911 4.340 -0.002 0.000 0.271 118 L C -0.793 176.180 176.870 0.171 0.000 0.993 118 L CA -0.796 54.136 54.840 0.152 0.000 0.819 118 L CB 2.441 44.540 42.059 0.066 0.000 1.294 118 L HN 0.525 nan 8.230 nan 0.000 0.414 119 I N 3.867 124.521 120.570 0.140 0.000 2.315 119 I HA 0.284 4.453 4.170 -0.002 0.000 0.291 119 I C -1.954 174.232 176.117 0.115 0.000 1.006 119 I CA -1.815 59.563 61.300 0.130 0.000 1.265 119 I CB 1.481 39.543 38.000 0.104 0.000 1.387 119 I HN 0.295 nan 8.210 nan 0.000 0.475 120 P HA 0.014 nan 4.420 nan 0.000 0.270 120 P C -0.237 177.138 177.300 0.124 0.000 1.223 120 P CA -0.382 62.809 63.100 0.151 0.000 0.785 120 P CB 0.419 32.226 31.700 0.177 0.000 0.923 121 S N 0.945 116.730 115.700 0.142 0.000 2.563 121 S HA -0.040 4.429 4.470 -0.002 0.000 0.284 121 S C 1.420 175.995 174.600 -0.041 0.000 1.331 121 S CA -0.173 58.044 58.200 0.029 0.000 1.047 121 S CB 0.210 63.391 63.200 -0.030 0.000 0.859 121 S HN 0.624 nan 8.310 nan 0.000 0.514 122 E N 3.635 123.802 120.200 -0.055 0.000 2.233 122 E HA -0.286 4.063 4.350 -0.002 0.000 0.199 122 E C 1.273 177.810 176.600 -0.105 0.000 1.004 122 E CA 1.727 58.105 56.400 -0.037 0.000 0.819 122 E CB -0.461 29.226 29.700 -0.021 0.000 0.738 122 E HN 0.869 nan 8.360 nan 0.000 0.478 123 K N -0.525 119.653 120.400 -0.370 0.000 2.160 123 K HA -0.155 4.164 4.320 -0.002 0.000 0.206 123 K C 1.475 177.712 176.600 -0.605 0.000 1.047 123 K CA 2.036 57.882 56.287 -0.735 0.000 0.930 123 K CB -0.226 31.311 32.500 -1.605 0.000 0.720 123 K HN 0.391 nan 8.250 nan 0.000 0.450 124 W N -1.553 119.701 121.300 -0.076 0.000 2.725 124 W HA 0.209 4.868 4.660 -0.002 0.000 0.336 124 W C 2.007 178.314 176.519 -0.354 0.000 1.012 124 W CA -0.634 56.556 57.345 -0.259 0.000 1.566 124 W CB 0.228 29.608 29.460 -0.134 0.000 1.068 124 W HN -0.138 nan 8.180 nan 0.000 0.546 125 S N 1.213 116.905 115.700 -0.014 0.000 2.419 125 S HA -0.169 4.300 4.470 -0.002 0.000 0.233 125 S C 1.500 176.120 174.600 0.033 0.000 1.016 125 S CA 1.458 59.685 58.200 0.045 0.000 0.974 125 S CB -0.364 62.895 63.200 0.098 0.000 0.786 125 S HN 0.396 nan 8.310 nan 0.000 0.492 126 F N 0.538 120.541 119.950 0.087 0.000 2.811 126 F HA 0.459 4.984 4.527 -0.002 0.000 0.301 126 F C 0.281 176.092 175.800 0.018 0.000 1.151 126 F CA -0.708 57.320 58.000 0.047 0.000 1.412 126 F CB -0.539 38.481 39.000 0.033 0.000 1.113 126 F HN -0.026 nan 8.300 nan 0.000 0.579 127 I N 1.756 122.043 120.570 -0.471 0.000 2.416 127 I HA 0.186 4.355 4.170 -0.002 0.000 0.288 127 I C 0.281 176.304 176.117 -0.157 0.000 1.051 127 I CA -0.422 60.649 61.300 -0.381 0.000 1.375 127 I CB 1.085 38.867 38.000 -0.364 0.000 1.407 127 I HN 0.215 nan 8.210 nan 0.000 0.516 128 S N 4.026 119.661 115.700 -0.109 0.000 2.733 128 S HA 0.222 4.691 4.470 -0.002 0.000 0.294 128 S C 0.707 175.285 174.600 -0.037 0.000 1.149 128 S CA -0.610 57.562 58.200 -0.047 0.000 1.034 128 S CB 1.771 64.967 63.200 -0.007 0.000 1.015 128 S HN 0.631 nan 8.310 nan 0.000 0.486 129 S N 3.473 119.172 115.700 -0.001 0.000 2.389 129 S HA -0.142 4.327 4.470 -0.002 0.000 0.231 129 S C 1.938 176.559 174.600 0.034 0.000 1.052 129 S CA 2.333 60.558 58.200 0.043 0.000 1.053 129 S CB -0.370 62.888 63.200 0.097 0.000 0.886 129 S HN 0.827 nan 8.310 nan 0.000 0.456 130 S N 0.884 116.596 115.700 0.019 0.000 2.387 130 S HA 0.023 4.492 4.470 -0.002 0.000 0.226 130 S C 1.713 176.322 174.600 0.014 0.000 1.026 130 S CA 0.740 58.951 58.200 0.017 0.000 0.972 130 S CB -0.321 62.884 63.200 0.008 0.000 0.814 130 S HN 0.336 nan 8.310 nan 0.000 0.477 131 L N 2.041 123.263 121.223 -0.002 0.000 2.109 131 L HA 0.094 4.433 4.340 -0.002 0.000 0.207 131 L C 2.149 179.008 176.870 -0.019 0.000 1.086 131 L CA 1.250 56.084 54.840 -0.010 0.000 0.760 131 L CB -0.713 41.332 42.059 -0.023 0.000 0.910 131 L HN 0.104 nan 8.230 nan 0.000 0.437 132 V N -0.197 119.689 119.914 -0.046 0.000 2.332 132 V HA -0.334 3.785 4.120 -0.002 0.000 0.248 132 V C 2.572 178.705 176.094 0.064 0.000 1.055 132 V CA 2.037 64.329 62.300 -0.013 0.000 1.038 132 V CB -0.710 31.115 31.823 0.004 0.000 0.651 132 V HN 0.443 nan 8.190 nan 0.000 0.450 133 K N -0.338 120.099 120.400 0.062 0.000 2.097 133 K HA -0.229 4.090 4.320 -0.002 0.000 0.206 133 K C 2.246 178.883 176.600 0.061 0.000 1.049 133 K CA 1.669 57.996 56.287 0.067 0.000 0.933 133 K CB -0.156 32.376 32.500 0.054 0.000 0.717 133 K HN 0.555 nan 8.250 nan 0.000 0.442 134 E N 0.590 120.830 120.200 0.066 0.000 2.051 134 E HA -0.181 4.167 4.350 -0.002 0.000 0.192 134 E C 1.901 178.612 176.600 0.186 0.000 0.991 134 E CA 1.206 57.671 56.400 0.108 0.000 0.799 134 E CB 0.170 29.923 29.700 0.087 0.000 0.748 134 E HN 0.011 nan 8.360 nan 0.000 0.449 135 V N 1.029 121.026 119.914 0.138 0.000 2.343 135 V HA -0.261 3.858 4.120 -0.002 0.000 0.247 135 V C 2.383 178.583 176.094 0.176 0.000 1.051 135 V CA 1.780 64.179 62.300 0.164 0.000 1.036 135 V CB -0.724 31.176 31.823 0.128 0.000 0.654 135 V HN 0.442 nan 8.190 nan 0.000 0.451 136 A N -0.183 122.718 122.820 0.135 0.000 1.933 136 A HA -0.242 4.077 4.320 -0.002 0.000 0.218 136 A C 2.347 179.964 177.584 0.055 0.000 1.175 136 A CA 1.792 53.892 52.037 0.106 0.000 0.628 136 A CB -0.550 18.511 19.000 0.103 0.000 0.814 136 A HN 0.491 nan 8.150 nan 0.000 0.444 137 R N -0.931 119.573 120.500 0.006 0.000 2.139 137 R HA -0.150 4.189 4.340 -0.002 0.000 0.243 137 R C 1.043 177.199 176.300 -0.240 0.000 1.145 137 R CA 1.554 57.569 56.100 -0.141 0.000 0.976 137 R CB -0.383 29.776 30.300 -0.234 0.000 0.866 137 R HN 0.706 nan 8.270 nan 0.000 0.449 138 H N -1.292 117.794 119.070 0.027 0.000 2.519 138 H HA 0.165 4.720 4.556 -0.002 0.000 0.289 138 H C 1.084 176.432 175.328 0.033 0.000 1.040 138 H CA 0.594 56.658 56.048 0.026 0.000 1.165 138 H CB 0.900 30.678 29.762 0.025 0.000 1.462 138 H HN 0.462 nan 8.280 nan 0.000 0.555 139 G N 1.172 110.040 108.800 0.113 0.000 2.155 139 G HA2 -0.274 3.685 3.960 -0.002 0.000 0.257 139 G HA3 -0.274 3.685 3.960 -0.002 0.000 0.257 139 G C 0.882 175.845 174.900 0.104 0.000 0.983 139 G CA 0.207 45.361 45.100 0.091 0.000 0.676 139 G HN 0.681 nan 8.290 nan 0.000 0.528 140 G N -0.382 108.497 108.800 0.133 0.000 2.554 140 G HA2 0.400 4.359 3.960 -0.002 0.000 0.238 140 G HA3 0.400 4.359 3.960 -0.002 0.000 0.238 140 G C -0.074 174.907 174.900 0.135 0.000 1.259 140 G CA 0.467 45.644 45.100 0.128 0.000 0.843 140 G HN 0.505 nan 8.290 nan 0.000 0.582 141 D N 0.077 120.553 120.400 0.127 0.000 2.339 141 D HA 0.199 4.838 4.640 -0.002 0.000 0.256 141 D C 1.222 177.628 176.300 0.176 0.000 1.214 141 D CA -0.397 53.671 54.000 0.113 0.000 0.877 141 D CB 0.524 41.365 40.800 0.068 0.000 1.111 141 D HN 0.241 nan 8.370 nan 0.000 0.478 142 I N 0.822 121.500 120.570 0.180 0.000 3.976 142 I HA 0.167 4.336 4.170 -0.002 0.000 0.337 142 I C 1.816 177.975 176.117 0.071 0.000 1.359 142 I CA -0.300 61.190 61.300 0.317 0.000 1.098 142 I CB -0.357 37.866 38.000 0.372 0.000 1.027 142 I HN 0.339 nan 8.210 nan 0.000 0.394 143 T N -0.898 113.630 114.554 -0.044 0.000 2.849 143 T HA 0.033 4.381 4.350 -0.002 0.000 0.270 143 T C -0.364 174.227 174.700 -0.183 0.000 1.066 143 T CA 1.083 63.138 62.100 -0.076 0.000 1.130 143 T CB -1.840 67.003 68.868 -0.041 0.000 0.864 143 T HN 0.268 nan 8.240 nan 0.000 0.481 144 P HA 0.125 nan 4.420 nan 0.000 0.230 144 P C 0.402 177.506 177.300 -0.326 0.000 1.158 144 P CA 0.608 63.451 63.100 -0.427 0.000 0.769 144 P CB -0.214 31.059 31.700 -0.710 0.000 0.807 145 F N -2.107 117.904 119.950 0.102 0.000 2.717 145 F HA 0.271 4.797 4.527 -0.002 0.000 0.297 145 F C 0.984 176.715 175.800 -0.116 0.000 1.113 145 F CA -0.137 57.879 58.000 0.027 0.000 1.319 145 F CB -0.137 38.897 39.000 0.058 0.000 1.097 145 F HN -0.271 nan 8.300 nan 0.000 0.595 146 L N 0.628 121.870 121.223 0.032 0.000 2.370 146 L HA 0.524 4.862 4.340 -0.002 0.000 0.266 146 L C -2.544 174.275 176.870 -0.084 0.000 1.002 146 L CA -2.328 52.496 54.840 -0.027 0.000 0.818 146 L CB 1.943 44.025 42.059 0.039 0.000 1.325 146 L HN -0.346 nan 8.230 nan 0.000 0.418 147 P HA 0.020 nan 4.420 nan 0.000 0.268 147 P C 0.231 177.499 177.300 -0.055 0.000 1.208 147 P CA -0.177 62.867 63.100 -0.093 0.000 0.777 147 P CB 0.773 32.418 31.700 -0.093 0.000 0.875 148 K N 3.809 124.183 120.400 -0.043 0.000 2.074 148 K HA -0.171 4.148 4.320 -0.002 0.000 0.209 148 K C -0.872 175.717 176.600 -0.019 0.000 1.048 148 K CA 2.149 58.422 56.287 -0.024 0.000 0.926 148 K CB -1.345 31.143 32.500 -0.020 0.000 0.713 148 K HN 0.418 nan 8.250 nan 0.000 0.444 149 P HA -0.074 nan 4.420 nan 0.000 0.221 149 P C 1.118 178.396 177.300 -0.036 0.000 1.150 149 P CA 0.753 63.836 63.100 -0.030 0.000 0.800 149 P CB 0.169 31.844 31.700 -0.042 0.000 0.787 150 V N -0.550 119.334 119.914 -0.050 0.000 2.346 150 V HA -0.182 3.937 4.120 -0.002 0.000 0.244 150 V C 2.336 178.434 176.094 0.006 0.000 1.037 150 V CA 2.315 64.576 62.300 -0.064 0.000 1.029 150 V CB -1.881 29.894 31.823 -0.081 0.000 0.663 150 V HN 0.139 nan 8.190 nan 0.000 0.454 151 T N -0.105 114.461 114.554 0.021 0.000 2.665 151 T HA -0.299 4.049 4.350 -0.002 0.000 0.268 151 T C 1.977 176.713 174.700 0.060 0.000 1.035 151 T CA 2.076 64.208 62.100 0.053 0.000 1.151 151 T CB -0.266 68.622 68.868 0.034 0.000 0.862 151 T HN 0.402 nan 8.240 nan 0.000 0.438 152 K N 0.824 121.247 120.400 0.039 0.000 2.032 152 K HA -0.069 4.250 4.320 -0.002 0.000 0.209 152 K C 2.490 179.131 176.600 0.069 0.000 1.048 152 K CA 1.401 57.714 56.287 0.043 0.000 0.927 152 K CB -0.319 32.196 32.500 0.024 0.000 0.712 152 K HN 0.315 nan 8.250 nan 0.000 0.441 153 A N 1.099 123.966 122.820 0.078 0.000 1.968 153 A HA -0.109 4.209 4.320 -0.002 0.000 0.217 153 A C 1.984 179.736 177.584 0.280 0.000 1.169 153 A CA 0.892 53.021 52.037 0.153 0.000 0.638 153 A CB -0.401 18.664 19.000 0.107 0.000 0.812 153 A HN 0.357 nan 8.150 nan 0.000 0.446 154 L N -0.766 120.623 121.223 0.276 0.000 2.027 154 L HA -0.088 4.251 4.340 -0.002 0.000 0.206 154 L C 2.097 179.053 176.870 0.143 0.000 1.074 154 L CA 1.553 56.577 54.840 0.306 0.000 0.745 154 L CB -0.544 41.666 42.059 0.252 0.000 0.898 154 L HN 0.245 nan 8.230 nan 0.000 0.433 155 L N -0.166 121.122 121.223 0.108 0.000 2.046 155 L HA -0.120 4.218 4.340 -0.002 0.000 0.208 155 L C 2.696 179.596 176.870 0.050 0.000 1.077 155 L CA 1.993 56.873 54.840 0.067 0.000 0.747 155 L CB -1.790 40.304 42.059 0.058 0.000 0.896 155 L HN 0.367 nan 8.230 nan 0.000 0.432 156 A N -0.625 122.232 122.820 0.061 0.000 1.877 156 A HA -0.254 4.065 4.320 -0.002 0.000 0.216 156 A C 2.357 179.956 177.584 0.024 0.000 1.186 156 A CA 1.846 53.909 52.037 0.044 0.000 0.620 156 A CB -0.499 18.533 19.000 0.054 0.000 0.822 156 A HN 0.326 nan 8.150 nan 0.000 0.443 157 K N -0.243 120.174 120.400 0.029 0.000 2.281 157 K HA -0.034 4.285 4.320 -0.002 0.000 0.203 157 K C 1.456 178.013 176.600 -0.072 0.000 1.046 157 K CA 1.441 57.695 56.287 -0.056 0.000 0.938 157 K CB -0.340 32.048 32.500 -0.188 0.000 0.737 157 K HN 0.525 nan 8.250 nan 0.000 0.458 158 L N -0.919 120.283 121.223 -0.036 0.000 2.349 158 L HA 0.324 4.663 4.340 -0.002 0.000 0.200 158 L C 1.279 178.133 176.870 -0.027 0.000 1.064 158 L CA 0.090 54.905 54.840 -0.041 0.000 0.821 158 L CB -0.460 41.581 42.059 -0.031 0.000 1.027 158 L HN 0.112 nan 8.230 nan 0.000 0.476 159 A N 0.000 122.815 122.820 -0.008 0.000 2.254 159 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 159 A CA 0.000 52.035 52.037 -0.004 0.000 0.836 159 A CB 0.000 19.005 19.000 0.008 0.000 0.831 159 A HN 0.000 nan 8.150 nan 0.000 0.486