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 2d2n_1_C DATA FIRST_RESID 2 DATA SEQUENCE SCcSSEDRAN VMHNWDAAWS AAYSDRRVAL AQAVFASLFS RDAAAQGLFS DATA SEQUENCE GVSADNPDSA DFRAHCVRVV NGLDVAINML NDPAVLNEQL AHLSAQHQAR DATA SEQUENCE AGVAAAHFDV MAEAFAEVMP QVSSCFSSDS WNRcFARIAN GISAGL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.584 174.600 -0.027 0.000 1.055 2 S CA 0.000 58.192 58.200 -0.013 0.000 1.107 2 S CB 0.000 63.193 63.200 -0.011 0.000 0.593 3 C N 3.621 122.904 119.300 -0.028 0.000 2.555 3 C HA 0.618 5.079 4.460 0.000 0.000 0.385 3 C C 1.473 176.436 174.990 -0.044 0.000 1.296 3 C CA -0.764 58.231 59.018 -0.038 0.000 1.757 3 C CB -0.872 26.848 27.740 -0.033 0.000 2.445 3 C HN 0.752 nan 8.230 nan 0.000 0.571 4 c N 7.023 125.586 118.600 -0.061 0.000 2.423 4 c HA 0.343 4.914 4.570 0.000 0.000 0.378 4 c C 1.373 175.425 174.090 -0.063 0.000 1.068 4 c CA -0.298 55.989 56.329 -0.071 0.000 1.371 4 c CB -2.335 40.112 42.510 -0.105 0.000 1.856 4 c HN 1.062 nan 8.230 nan 0.000 0.523 5 S N 4.367 120.038 115.700 -0.048 0.000 2.611 5 S HA 0.040 4.511 4.470 0.000 0.000 0.252 5 S C 1.304 175.878 174.600 -0.043 0.000 1.369 5 S CA 0.432 58.608 58.200 -0.041 0.000 0.975 5 S CB 0.479 63.660 63.200 -0.031 0.000 0.937 5 S HN 0.798 nan 8.310 nan 0.000 0.584 6 S N 1.126 116.804 115.700 -0.036 0.000 2.368 6 S HA -0.087 4.383 4.470 0.000 0.000 0.224 6 S C 2.098 176.679 174.600 -0.032 0.000 1.029 6 S CA 1.156 59.334 58.200 -0.036 0.000 0.988 6 S CB -0.637 62.545 63.200 -0.031 0.000 0.838 6 S HN 0.790 nan 8.310 nan 0.000 0.462 7 E N 1.804 121.988 120.200 -0.026 0.000 2.031 7 E HA -0.171 4.179 4.350 0.000 0.000 0.193 7 E C 1.522 178.111 176.600 -0.018 0.000 0.994 7 E CA 1.078 57.466 56.400 -0.021 0.000 0.800 7 E CB -1.055 28.635 29.700 -0.016 0.000 0.752 7 E HN 0.362 nan 8.360 nan 0.000 0.447 8 D N 1.165 121.550 120.400 -0.024 0.000 2.157 8 D HA -0.189 4.451 4.640 0.000 0.000 0.191 8 D C 2.129 178.413 176.300 -0.026 0.000 1.004 8 D CA 1.581 55.565 54.000 -0.026 0.000 0.854 8 D CB -0.302 40.475 40.800 -0.039 0.000 0.936 8 D HN 0.234 nan 8.370 nan 0.000 0.446 9 R N 0.516 120.991 120.500 -0.042 0.000 2.066 9 R HA 0.023 4.363 4.340 0.000 0.000 0.232 9 R C 2.385 178.676 176.300 -0.014 0.000 1.131 9 R CA 1.241 57.311 56.100 -0.050 0.000 0.955 9 R CB -0.355 29.904 30.300 -0.068 0.000 0.851 9 R HN 0.122 nan 8.270 nan 0.000 0.432 10 A N 1.622 124.435 122.820 -0.012 0.000 1.858 10 A HA -0.238 4.082 4.320 0.000 0.000 0.216 10 A C 1.952 179.561 177.584 0.041 0.000 1.190 10 A CA 1.749 53.784 52.037 -0.003 0.000 0.617 10 A CB -0.943 18.042 19.000 -0.026 0.000 0.827 10 A HN 0.478 nan 8.150 nan 0.000 0.443 11 N N -0.672 118.053 118.700 0.041 0.000 2.348 11 N HA -0.122 4.618 4.740 0.000 0.000 0.185 11 N C 1.442 177.034 175.510 0.136 0.000 1.019 11 N CA 1.145 54.247 53.050 0.086 0.000 0.880 11 N CB -0.030 38.480 38.487 0.038 0.000 0.965 11 N HN 0.271 nan 8.380 nan 0.000 0.437 12 V N 0.793 120.780 119.914 0.123 0.000 2.426 12 V HA -0.066 4.054 4.120 0.000 0.000 0.242 12 V C 2.137 178.398 176.094 0.279 0.000 1.036 12 V CA 0.964 63.390 62.300 0.210 0.000 1.044 12 V CB -0.183 31.707 31.823 0.112 0.000 0.688 12 V HN 0.330 nan 8.190 nan 0.000 0.462 13 M N -0.827 118.878 119.600 0.175 0.000 2.267 13 M HA -0.217 4.263 4.480 0.000 0.000 0.263 13 M C 2.050 178.529 176.300 0.299 0.000 1.063 13 M CA 1.864 57.280 55.300 0.193 0.000 1.090 13 M CB -0.630 32.022 32.600 0.087 0.000 1.392 13 M HN 0.493 nan 8.290 nan 0.000 0.422 14 H N 0.439 119.600 119.070 0.151 0.000 2.256 14 H HA -0.106 4.450 4.556 0.000 0.000 0.301 14 H C 1.794 177.240 175.328 0.197 0.000 1.062 14 H CA 1.676 57.807 56.048 0.139 0.000 1.283 14 H CB -0.001 29.818 29.762 0.095 0.000 1.379 14 H HN 0.419 nan 8.280 nan 0.000 0.493 15 N N -0.041 118.825 118.700 0.275 0.000 2.111 15 N HA -0.261 4.479 4.740 0.000 0.000 0.197 15 N C 1.525 177.237 175.510 0.336 0.000 1.011 15 N CA 1.256 54.466 53.050 0.267 0.000 0.880 15 N CB -0.197 38.526 38.487 0.394 0.000 1.031 15 N HN 0.540 nan 8.380 nan 0.000 0.444 16 W N 1.585 123.018 121.300 0.221 0.000 3.256 16 W HA 0.018 4.678 4.660 0.000 0.000 0.269 16 W C 1.017 177.610 176.519 0.123 0.000 1.310 16 W CA 0.299 57.761 57.345 0.194 0.000 1.673 16 W CB -0.001 29.596 29.460 0.229 0.000 1.115 16 W HN 0.128 nan 8.180 nan 0.000 0.686 17 D N 1.079 121.617 120.400 0.230 0.000 2.144 17 D HA 0.015 4.655 4.640 0.000 0.000 0.207 17 D C 1.091 177.481 176.300 0.151 0.000 0.970 17 D CA 1.087 55.192 54.000 0.175 0.000 0.853 17 D CB -0.222 40.722 40.800 0.240 0.000 1.007 17 D HN -0.088 nan 8.370 nan 0.000 0.469 18 A N -0.469 122.406 122.820 0.092 0.000 2.280 18 A HA 0.561 4.881 4.320 0.000 0.000 0.268 18 A C 0.970 178.569 177.584 0.024 0.000 1.111 18 A CA 0.509 52.572 52.037 0.043 0.000 0.814 18 A CB -0.110 18.879 19.000 -0.020 0.000 1.093 18 A HN 0.939 nan 8.150 nan 0.000 0.498 19 A N -1.708 121.100 122.820 -0.019 0.000 2.783 19 A HA -0.121 4.199 4.320 0.000 0.000 0.292 19 A C -0.060 177.483 177.584 -0.068 0.000 1.495 19 A CA 1.620 53.614 52.037 -0.071 0.000 0.787 19 A CB -1.946 16.999 19.000 -0.091 0.000 1.017 19 A HN 2.036 nan 8.150 nan 0.000 0.516 20 W N -1.164 119.994 121.300 -0.238 0.000 3.571 20 W HA 0.544 5.204 4.660 0.000 0.000 0.294 20 W C -1.274 175.172 176.519 -0.122 0.000 1.257 20 W CA 0.296 57.481 57.345 -0.266 0.000 1.206 20 W CB 1.282 30.500 29.460 -0.404 0.000 1.325 20 W HN 0.872 nan 8.180 nan 0.000 0.546 21 S N 2.991 118.010 115.700 -1.136 0.000 2.736 21 S HA 0.575 5.045 4.470 0.000 0.000 0.285 21 S C 0.264 174.477 174.600 -0.646 0.000 1.163 21 S CA 0.324 58.181 58.200 -0.571 0.000 1.025 21 S CB 1.310 64.333 63.200 -0.296 0.000 1.030 21 S HN 0.823 nan 8.310 nan 0.000 0.486 22 A N 3.827 126.608 122.820 -0.066 0.000 2.206 22 A HA 0.453 4.773 4.320 0.000 0.000 0.211 22 A C 1.862 179.440 177.584 -0.011 0.000 1.158 22 A CA 1.109 53.235 52.037 0.148 0.000 0.761 22 A CB -0.478 18.715 19.000 0.321 0.000 0.801 22 A HN 1.094 nan 8.150 nan 0.000 0.473 23 A N -1.512 121.271 122.820 -0.063 0.000 1.911 23 A HA 0.394 4.714 4.320 0.000 0.000 0.212 23 A C 0.404 177.792 177.584 -0.327 0.000 1.189 23 A CA 0.554 52.522 52.037 -0.115 0.000 0.639 23 A CB -0.066 18.957 19.000 0.038 0.000 0.839 23 A HN 0.398 nan 8.150 nan 0.000 0.449 24 Y N -0.312 119.887 120.300 -0.168 0.000 2.350 24 Y HA 0.320 4.871 4.550 0.000 0.000 0.338 24 Y C 1.594 177.361 175.900 -0.222 0.000 0.961 24 Y CA -0.250 57.752 58.100 -0.163 0.000 1.100 24 Y CB 2.016 40.393 38.460 -0.138 0.000 1.179 24 Y HN 0.260 nan 8.280 nan 0.000 0.454 25 S N 0.156 115.826 115.700 -0.049 0.000 2.368 25 S HA -0.214 4.256 4.470 0.000 0.000 0.224 25 S C 1.438 176.001 174.600 -0.062 0.000 1.029 25 S CA 1.625 59.779 58.200 -0.078 0.000 0.988 25 S CB -0.393 62.784 63.200 -0.038 0.000 0.838 25 S HN 0.845 nan 8.310 nan 0.000 0.462 26 D N 2.366 122.767 120.400 0.003 0.000 2.192 26 D HA -0.294 4.346 4.640 0.000 0.000 0.189 26 D C 1.956 178.216 176.300 -0.066 0.000 1.007 26 D CA 1.952 55.942 54.000 -0.016 0.000 0.859 26 D CB -0.817 39.980 40.800 -0.005 0.000 0.936 26 D HN 0.519 nan 8.370 nan 0.000 0.447 27 R N 0.595 121.026 120.500 -0.115 0.000 2.080 27 R HA -0.120 4.221 4.340 0.000 0.000 0.236 27 R C 2.592 178.793 176.300 -0.165 0.000 1.137 27 R CA 1.761 57.766 56.100 -0.157 0.000 0.943 27 R CB -0.064 30.102 30.300 -0.224 0.000 0.846 27 R HN 0.216 nan 8.270 nan 0.000 0.431 28 R N -0.308 120.047 120.500 -0.242 0.000 2.119 28 R HA -0.164 4.177 4.340 0.000 0.000 0.246 28 R C 2.263 178.544 176.300 -0.032 0.000 1.146 28 R CA 1.895 57.897 56.100 -0.164 0.000 0.962 28 R CB -0.819 29.358 30.300 -0.205 0.000 0.863 28 R HN 0.121 nan 8.270 nan 0.000 0.442 29 V N 1.223 121.117 119.914 -0.033 0.000 2.332 29 V HA -0.276 3.845 4.120 0.000 0.000 0.248 29 V C 2.511 178.618 176.094 0.022 0.000 1.055 29 V CA 2.027 64.334 62.300 0.011 0.000 1.038 29 V CB -0.872 30.962 31.823 0.017 0.000 0.651 29 V HN 0.498 nan 8.190 nan 0.000 0.450 30 A N 0.044 122.858 122.820 -0.010 0.000 1.855 30 A HA -0.167 4.154 4.320 0.000 0.000 0.215 30 A C 2.168 179.738 177.584 -0.023 0.000 1.191 30 A CA 1.951 53.981 52.037 -0.012 0.000 0.613 30 A CB -0.641 18.335 19.000 -0.039 0.000 0.829 30 A HN 0.458 nan 8.150 nan 0.000 0.442 31 L N -0.023 121.177 121.223 -0.039 0.000 2.043 31 L HA -0.145 4.195 4.340 0.000 0.000 0.212 31 L C 2.548 179.390 176.870 -0.047 0.000 1.075 31 L CA 2.368 57.183 54.840 -0.042 0.000 0.752 31 L CB -0.883 41.166 42.059 -0.016 0.000 0.891 31 L HN 0.374 nan 8.230 nan 0.000 0.432 32 A N -0.831 121.994 122.820 0.007 0.000 1.828 32 A HA -0.273 4.047 4.320 0.000 0.000 0.215 32 A C 2.108 179.698 177.584 0.010 0.000 1.203 32 A CA 1.834 53.867 52.037 -0.007 0.000 0.614 32 A CB -0.936 18.128 19.000 0.106 0.000 0.844 32 A HN 0.636 nan 8.150 nan 0.000 0.445 33 Q N -0.610 119.270 119.800 0.132 0.000 2.182 33 Q HA -0.299 4.041 4.340 0.000 0.000 0.213 33 Q C 2.307 178.355 176.000 0.081 0.000 1.000 33 Q CA 1.877 57.811 55.803 0.219 0.000 0.889 33 Q CB -0.537 28.332 28.738 0.218 0.000 0.932 33 Q HN 0.711 nan 8.270 nan 0.000 0.415 34 A N 0.248 123.048 122.820 -0.033 0.000 1.898 34 A HA -0.113 4.207 4.320 0.000 0.000 0.216 34 A C 2.365 179.822 177.584 -0.211 0.000 1.181 34 A CA 1.264 53.243 52.037 -0.097 0.000 0.620 34 A CB -0.634 18.300 19.000 -0.110 0.000 0.819 34 A HN 0.211 nan 8.150 nan 0.000 0.442 35 V N -0.947 118.750 119.914 -0.361 0.000 2.252 35 V HA -0.297 3.823 4.120 0.000 0.000 0.249 35 V C 2.343 178.059 176.094 -0.629 0.000 1.056 35 V CA 2.372 64.283 62.300 -0.649 0.000 1.022 35 V CB -1.028 30.102 31.823 -1.156 0.000 0.641 35 V HN 0.547 nan 8.190 nan 0.000 0.445 36 F N 0.625 120.313 119.950 -0.436 0.000 2.102 36 F HA -0.107 4.420 4.527 0.000 0.000 0.298 36 F C 2.463 177.932 175.800 -0.551 0.000 1.105 36 F CA 1.223 58.849 58.000 -0.624 0.000 1.239 36 F CB -1.323 37.368 39.000 -0.516 0.000 0.991 36 F HN 0.082 nan 8.300 nan 0.000 0.474 37 A N 0.129 122.916 122.820 -0.055 0.000 1.909 37 A HA -0.351 3.969 4.320 0.000 0.000 0.221 37 A C 2.439 180.014 177.584 -0.014 0.000 1.223 37 A CA 3.233 55.281 52.037 0.017 0.000 0.658 37 A CB -1.494 17.512 19.000 0.010 0.000 0.831 37 A HN 0.462 nan 8.150 nan 0.000 0.462 38 S N -0.543 115.100 115.700 -0.095 0.000 2.335 38 S HA -0.140 4.330 4.470 0.000 0.000 0.217 38 S C 1.913 176.479 174.600 -0.057 0.000 1.032 38 S CA 1.415 59.575 58.200 -0.067 0.000 0.985 38 S CB -0.908 62.231 63.200 -0.102 0.000 0.896 38 S HN 0.853 nan 8.310 nan 0.000 0.445 39 L N 1.010 122.126 121.223 -0.180 0.000 2.077 39 L HA -0.209 4.131 4.340 0.000 0.000 0.231 39 L C 2.122 179.042 176.870 0.084 0.000 1.100 39 L CA 2.376 57.132 54.840 -0.140 0.000 0.819 39 L CB -1.376 40.470 42.059 -0.355 0.000 0.913 39 L HN 0.358 nan 8.230 nan 0.000 0.446 40 F N -0.534 119.476 119.950 0.099 0.000 2.075 40 F HA -0.126 4.401 4.527 0.000 0.000 0.297 40 F C 2.998 178.837 175.800 0.066 0.000 1.113 40 F CA 1.384 59.444 58.000 0.100 0.000 1.218 40 F CB -1.695 37.368 39.000 0.105 0.000 0.984 40 F HN 0.169 nan 8.300 nan 0.000 0.472 41 S N -0.001 115.850 115.700 0.253 0.000 2.428 41 S HA -0.231 4.239 4.470 0.000 0.000 0.240 41 S C 1.811 176.478 174.600 0.111 0.000 1.036 41 S CA 1.647 59.932 58.200 0.142 0.000 1.009 41 S CB -0.371 62.881 63.200 0.085 0.000 0.803 41 S HN 0.543 nan 8.310 nan 0.000 0.486 42 R N -0.387 120.183 120.500 0.117 0.000 2.472 42 R HA 0.342 4.682 4.340 0.000 0.000 0.279 42 R C -0.499 175.876 176.300 0.125 0.000 0.953 42 R CA 0.221 56.380 56.100 0.098 0.000 1.088 42 R CB 0.173 30.517 30.300 0.072 0.000 1.197 42 R HN 0.143 nan 8.270 nan 0.000 0.536 43 D N 0.280 120.779 120.400 0.165 0.000 3.595 43 D HA 0.190 4.830 4.640 0.000 0.000 0.253 43 D C 0.766 177.181 176.300 0.193 0.000 1.395 43 D CA 0.083 54.191 54.000 0.180 0.000 0.820 43 D CB 0.712 41.638 40.800 0.211 0.000 1.431 43 D HN 0.064 nan 8.370 nan 0.000 0.690 44 A N 1.419 124.323 122.820 0.139 0.000 1.909 44 A HA -0.173 4.147 4.320 0.000 0.000 0.221 44 A C 2.401 180.015 177.584 0.050 0.000 1.223 44 A CA 2.791 54.877 52.037 0.082 0.000 0.658 44 A CB -0.901 18.126 19.000 0.046 0.000 0.831 44 A HN 0.698 nan 8.150 nan 0.000 0.462 45 A N -0.401 122.463 122.820 0.073 0.000 1.896 45 A HA -0.046 4.275 4.320 0.000 0.000 0.220 45 A C 2.599 180.229 177.584 0.077 0.000 1.206 45 A CA 3.182 55.260 52.037 0.069 0.000 0.647 45 A CB -1.381 17.680 19.000 0.103 0.000 0.828 45 A HN 1.517 nan 8.150 nan 0.000 0.455 46 A N -1.000 121.904 122.820 0.139 0.000 1.927 46 A HA -0.353 3.967 4.320 0.000 0.000 0.220 46 A C 2.167 179.836 177.584 0.143 0.000 1.185 46 A CA 2.373 54.473 52.037 0.105 0.000 0.639 46 A CB -0.807 18.275 19.000 0.138 0.000 0.820 46 A HN 0.742 nan 8.150 nan 0.000 0.451 47 Q N -0.824 119.006 119.800 0.050 0.000 2.156 47 Q HA -0.221 4.119 4.340 0.000 0.000 0.211 47 Q C 1.962 177.881 176.000 -0.135 0.000 0.995 47 Q CA 2.173 57.719 55.803 -0.428 0.000 0.877 47 Q CB -0.720 27.540 28.738 -0.797 0.000 0.920 47 Q HN 0.626 nan 8.270 nan 0.000 0.416 48 G N 0.656 109.395 108.800 -0.103 0.000 2.462 48 G HA2 -0.234 3.726 3.960 0.000 0.000 0.220 48 G HA3 -0.234 3.726 3.960 0.000 0.000 0.220 48 G C 1.295 176.119 174.900 -0.127 0.000 1.121 48 G CA 0.779 45.826 45.100 -0.088 0.000 0.758 48 G HN 0.369 nan 8.290 nan 0.000 0.559 49 L N -0.750 120.333 121.223 -0.232 0.000 2.187 49 L HA 0.013 4.353 4.340 0.000 0.000 0.213 49 L C 1.538 178.024 176.870 -0.640 0.000 1.100 49 L CA 0.649 55.202 54.840 -0.478 0.000 0.765 49 L CB -0.241 41.395 42.059 -0.706 0.000 0.904 49 L HN 0.218 nan 8.230 nan 0.000 0.437 50 F N -1.258 118.659 119.950 -0.056 0.000 2.668 50 F HA 0.075 4.602 4.527 0.000 0.000 0.297 50 F C 2.201 177.940 175.800 -0.102 0.000 1.124 50 F CA 0.067 57.997 58.000 -0.117 0.000 1.353 50 F CB -0.596 38.325 39.000 -0.131 0.000 0.992 50 F HN 0.024 nan 8.300 nan 0.000 0.524 51 S N -0.193 115.502 115.700 -0.008 0.000 2.407 51 S HA -0.208 4.262 4.470 0.000 0.000 0.235 51 S C 2.156 176.756 174.600 0.000 0.000 1.036 51 S CA 1.221 59.413 58.200 -0.013 0.000 1.013 51 S CB -1.080 62.097 63.200 -0.039 0.000 0.820 51 S HN 0.449 nan 8.310 nan 0.000 0.476 52 G N 0.587 109.380 108.800 -0.012 0.000 3.094 52 G HA2 0.401 4.361 3.960 0.000 0.000 0.208 52 G HA3 0.401 4.361 3.960 0.000 0.000 0.208 52 G C -0.135 174.774 174.900 0.014 0.000 1.189 52 G CA 0.122 45.219 45.100 -0.005 0.000 0.856 52 G HN 0.459 nan 8.290 nan 0.000 0.510 53 V N -0.928 119.008 119.914 0.036 0.000 3.000 53 V HA 0.164 4.284 4.120 0.000 0.000 0.300 53 V C 0.356 176.518 176.094 0.113 0.000 1.251 53 V CA -0.830 61.511 62.300 0.067 0.000 0.972 53 V CB 1.955 33.778 31.823 -0.001 0.000 1.065 53 V HN 0.024 nan 8.190 nan 0.000 0.431 54 S N 2.553 118.329 115.700 0.126 0.000 3.418 54 S HA 0.012 4.482 4.470 0.000 0.000 0.237 54 S C 1.711 176.313 174.600 0.003 0.000 1.104 54 S CA 0.546 58.783 58.200 0.062 0.000 1.206 54 S CB -0.391 62.834 63.200 0.042 0.000 1.218 54 S HN 0.992 nan 8.310 nan 0.000 0.460 55 A N 1.939 124.806 122.820 0.077 0.000 1.903 55 A HA -0.224 4.096 4.320 0.000 0.000 0.219 55 A C 1.658 179.064 177.584 -0.296 0.000 1.191 55 A CA 1.921 53.947 52.037 -0.019 0.000 0.638 55 A CB -0.601 18.420 19.000 0.034 0.000 0.823 55 A HN 0.495 nan 8.150 nan 0.000 0.451 56 D N -0.896 119.382 120.400 -0.204 0.000 2.403 56 D HA -0.032 4.608 4.640 0.000 0.000 0.227 56 D C 0.682 176.853 176.300 -0.215 0.000 0.995 56 D CA 0.882 54.765 54.000 -0.195 0.000 0.928 56 D CB -0.353 40.369 40.800 -0.130 0.000 0.887 56 D HN 0.674 nan 8.370 nan 0.000 0.529 57 N N -0.650 117.870 118.700 -0.301 0.000 2.687 57 N HA 0.097 4.837 4.740 0.000 0.000 0.275 57 N C -2.209 173.011 175.510 -0.483 0.000 1.789 57 N CA -1.547 51.335 53.050 -0.281 0.000 0.806 57 N CB 0.826 39.220 38.487 -0.156 0.000 1.256 57 N HN -0.261 nan 8.380 nan 0.000 0.500 58 P HA -0.241 nan 4.420 nan 0.000 0.219 58 P C 0.572 177.658 177.300 -0.357 0.000 1.159 58 P CA 1.404 63.831 63.100 -1.121 0.000 0.944 58 P CB 0.111 31.502 31.700 -0.516 0.000 0.792 59 D N -0.522 119.784 120.400 -0.157 0.000 2.404 59 D HA -0.053 4.587 4.640 0.000 0.000 0.256 59 D C -0.277 176.023 176.300 0.001 0.000 1.189 59 D CA 0.234 54.218 54.000 -0.027 0.000 0.965 59 D CB -0.755 40.025 40.800 -0.034 0.000 0.901 59 D HN 0.181 nan 8.370 nan 0.000 0.517 60 S N -2.249 113.458 115.700 0.013 0.000 2.537 60 S HA 0.698 5.168 4.470 0.000 0.000 0.301 60 S C 1.324 175.998 174.600 0.123 0.000 1.092 60 S CA -0.376 57.853 58.200 0.048 0.000 1.048 60 S CB 2.015 65.223 63.200 0.014 0.000 1.053 60 S HN 0.028 nan 8.310 nan 0.000 0.501 61 A N 2.125 124.997 122.820 0.087 0.000 1.852 61 A HA -0.208 4.112 4.320 0.000 0.000 0.217 61 A C 1.747 179.399 177.584 0.115 0.000 1.215 61 A CA 2.468 54.558 52.037 0.089 0.000 0.641 61 A CB -1.845 17.190 19.000 0.059 0.000 0.838 61 A HN 1.042 nan 8.150 nan 0.000 0.450 62 D N -1.836 118.627 120.400 0.105 0.000 2.248 62 D HA -0.242 4.399 4.640 0.000 0.000 0.191 62 D C 1.536 177.933 176.300 0.161 0.000 1.013 62 D CA 2.127 56.195 54.000 0.113 0.000 0.883 62 D CB -0.230 40.628 40.800 0.097 0.000 0.915 62 D HN 0.484 nan 8.370 nan 0.000 0.448 63 F N 0.293 120.251 119.950 0.013 0.000 2.179 63 F HA 0.154 4.681 4.527 0.000 0.000 0.292 63 F C 2.332 178.143 175.800 0.018 0.000 1.089 63 F CA 0.749 58.747 58.000 -0.003 0.000 1.295 63 F CB -0.103 38.874 39.000 -0.039 0.000 1.041 63 F HN -0.235 nan 8.300 nan 0.000 0.487 64 R N 0.351 120.976 120.500 0.209 0.000 2.159 64 R HA -0.122 4.218 4.340 0.000 0.000 0.237 64 R C 2.310 178.610 176.300 -0.000 0.000 1.131 64 R CA 1.101 57.251 56.100 0.083 0.000 0.982 64 R CB -0.657 29.718 30.300 0.125 0.000 0.868 64 R HN 0.413 nan 8.270 nan 0.000 0.453 65 A N -0.166 122.671 122.820 0.029 0.000 1.929 65 A HA -0.184 4.136 4.320 0.000 0.000 0.216 65 A C 1.882 179.465 177.584 -0.002 0.000 1.176 65 A CA 1.526 53.579 52.037 0.027 0.000 0.628 65 A CB -0.514 18.519 19.000 0.055 0.000 0.816 65 A HN 0.397 nan 8.150 nan 0.000 0.444 66 H N -0.668 118.325 119.070 -0.127 0.000 2.357 66 H HA -0.126 4.431 4.556 0.000 0.000 0.301 66 H C 1.985 177.222 175.328 -0.152 0.000 1.082 66 H CA 2.033 57.989 56.048 -0.154 0.000 1.342 66 H CB -0.567 29.026 29.762 -0.281 0.000 1.389 66 H HN 0.428 nan 8.280 nan 0.000 0.511 67 C N -0.536 118.584 119.300 -0.300 0.000 2.413 67 C HA -0.148 4.312 4.460 0.000 0.000 0.276 67 C C 2.921 177.892 174.990 -0.032 0.000 1.236 67 C CA 1.044 59.978 59.018 -0.139 0.000 1.735 67 C CB -0.994 26.676 27.740 -0.118 0.000 2.031 67 C HN 0.473 nan 8.230 nan 0.000 0.474 68 V N 0.615 120.515 119.914 -0.023 0.000 2.233 68 V HA -0.275 3.846 4.120 0.000 0.000 0.247 68 V C 2.635 178.758 176.094 0.049 0.000 1.050 68 V CA 2.281 64.606 62.300 0.041 0.000 1.010 68 V CB -0.763 31.078 31.823 0.030 0.000 0.637 68 V HN 0.472 nan 8.190 nan 0.000 0.444 69 R N -0.629 119.860 120.500 -0.019 0.000 2.134 69 R HA -0.215 4.125 4.340 0.000 0.000 0.248 69 R C 2.143 178.449 176.300 0.010 0.000 1.143 69 R CA 2.226 58.317 56.100 -0.014 0.000 0.957 69 R CB -0.490 29.771 30.300 -0.065 0.000 0.867 69 R HN 0.426 nan 8.270 nan 0.000 0.441 70 V N -0.554 119.324 119.914 -0.059 0.000 2.231 70 V HA -0.223 3.897 4.120 0.000 0.000 0.240 70 V C 2.287 178.509 176.094 0.214 0.000 1.039 70 V CA 1.775 64.120 62.300 0.074 0.000 0.998 70 V CB -0.446 31.428 31.823 0.087 0.000 0.639 70 V HN 0.186 nan 8.190 nan 0.000 0.451 71 V N 1.098 121.182 119.914 0.283 0.000 2.311 71 V HA -0.402 3.718 4.120 0.000 0.000 0.256 71 V C 2.340 178.726 176.094 0.487 0.000 1.077 71 V CA 2.818 65.405 62.300 0.478 0.000 1.067 71 V CB -1.113 30.985 31.823 0.458 0.000 0.659 71 V HN 0.783 nan 8.190 nan 0.000 0.451 72 N N 0.383 119.296 118.700 0.356 0.000 2.106 72 N HA -0.081 4.660 4.740 0.000 0.000 0.188 72 N C 1.869 177.490 175.510 0.185 0.000 1.029 72 N CA 1.756 54.993 53.050 0.312 0.000 0.848 72 N CB -0.626 37.999 38.487 0.230 0.000 1.007 72 N HN 0.378 nan 8.380 nan 0.000 0.423 73 G N 1.041 109.929 108.800 0.147 0.000 2.491 73 G HA2 -0.256 3.704 3.960 0.000 0.000 0.218 73 G HA3 -0.256 3.704 3.960 0.000 0.000 0.218 73 G C 1.496 176.405 174.900 0.015 0.000 1.180 73 G CA 0.815 45.968 45.100 0.089 0.000 0.774 73 G HN 0.379 nan 8.290 nan 0.000 0.562 74 L N 0.223 121.455 121.223 0.014 0.000 2.191 74 L HA -0.064 4.276 4.340 0.000 0.000 0.212 74 L C 2.451 179.138 176.870 -0.305 0.000 1.103 74 L CA 2.043 56.775 54.840 -0.180 0.000 0.769 74 L CB -0.241 41.709 42.059 -0.182 0.000 0.908 74 L HN 0.353 nan 8.230 nan 0.000 0.438 75 D N -1.212 119.132 120.400 -0.094 0.000 2.162 75 D HA -0.153 4.487 4.640 0.000 0.000 0.203 75 D C 2.090 178.307 176.300 -0.139 0.000 0.967 75 D CA 0.793 54.714 54.000 -0.130 0.000 0.840 75 D CB 0.245 41.039 40.800 -0.011 0.000 0.972 75 D HN 0.097 nan 8.370 nan 0.000 0.482 76 V N 0.506 120.383 119.914 -0.062 0.000 2.594 76 V HA -0.168 3.952 4.120 0.000 0.000 0.253 76 V C 2.329 178.357 176.094 -0.111 0.000 1.069 76 V CA 1.714 63.979 62.300 -0.058 0.000 1.082 76 V CB -0.589 31.223 31.823 -0.018 0.000 0.680 76 V HN 0.375 nan 8.190 nan 0.000 0.469 77 A N -0.460 122.260 122.820 -0.167 0.000 1.911 77 A HA 0.067 4.387 4.320 0.000 0.000 0.212 77 A C 2.091 179.519 177.584 -0.259 0.000 1.189 77 A CA 0.749 52.663 52.037 -0.205 0.000 0.639 77 A CB -0.344 18.513 19.000 -0.238 0.000 0.839 77 A HN 0.416 nan 8.150 nan 0.000 0.449 78 I N 0.461 120.815 120.570 -0.359 0.000 2.399 78 I HA -0.299 3.871 4.170 0.000 0.000 0.254 78 I C 1.882 177.856 176.117 -0.239 0.000 1.146 78 I CA 1.475 62.540 61.300 -0.392 0.000 1.412 78 I CB -0.446 37.176 38.000 -0.631 0.000 1.076 78 I HN 0.463 nan 8.210 nan 0.000 0.432 79 N N 0.103 118.692 118.700 -0.185 0.000 2.415 79 N HA 0.020 4.760 4.740 0.000 0.000 0.176 79 N C 1.692 177.143 175.510 -0.098 0.000 1.042 79 N CA 0.464 53.445 53.050 -0.114 0.000 0.902 79 N CB 0.142 38.579 38.487 -0.083 0.000 0.986 79 N HN 0.285 nan 8.380 nan 0.000 0.447 80 M N -0.036 119.495 119.600 -0.114 0.000 2.595 80 M HA 0.042 4.523 4.480 0.000 0.000 0.248 80 M C 1.100 177.338 176.300 -0.104 0.000 1.119 80 M CA 0.264 55.507 55.300 -0.096 0.000 1.079 80 M CB 0.139 32.680 32.600 -0.098 0.000 1.472 80 M HN 0.094 nan 8.290 nan 0.000 0.501 81 L N 1.369 122.515 121.223 -0.128 0.000 2.357 81 L HA -0.221 4.119 4.340 0.000 0.000 0.220 81 L C 1.394 178.206 176.870 -0.096 0.000 1.123 81 L CA 1.845 56.607 54.840 -0.130 0.000 0.782 81 L CB -1.081 40.886 42.059 -0.154 0.000 0.910 81 L HN 0.405 nan 8.230 nan 0.000 0.442 82 N N -1.858 116.795 118.700 -0.078 0.000 2.439 82 N HA -0.057 4.684 4.740 0.000 0.000 0.176 82 N C 0.221 175.698 175.510 -0.055 0.000 1.029 82 N CA 0.334 53.348 53.050 -0.060 0.000 0.886 82 N CB 0.335 38.793 38.487 -0.048 0.000 1.057 82 N HN 0.123 nan 8.380 nan 0.000 0.437 83 D N 0.909 121.275 120.400 -0.057 0.000 2.781 83 D HA 0.189 4.829 4.640 0.000 0.000 0.254 83 D C -1.891 174.375 176.300 -0.056 0.000 1.213 83 D CA -2.415 51.555 54.000 -0.050 0.000 0.994 83 D CB 0.583 41.356 40.800 -0.044 0.000 1.019 83 D HN 0.008 nan 8.370 nan 0.000 0.514 84 P HA -0.293 nan 4.420 nan 0.000 0.218 84 P C 1.266 178.531 177.300 -0.057 0.000 1.165 84 P CA 2.455 65.516 63.100 -0.065 0.000 0.922 84 P CB 0.179 31.843 31.700 -0.060 0.000 0.794 85 A N -0.966 121.826 122.820 -0.047 0.000 1.894 85 A HA -0.304 4.016 4.320 0.000 0.000 0.220 85 A C 2.388 179.947 177.584 -0.042 0.000 1.237 85 A CA 3.009 55.022 52.037 -0.040 0.000 0.660 85 A CB -1.903 17.077 19.000 -0.034 0.000 0.835 85 A HN 0.092 nan 8.150 nan 0.000 0.461 86 V N -0.320 119.567 119.914 -0.044 0.000 2.255 86 V HA -0.265 3.855 4.120 0.000 0.000 0.247 86 V C 2.499 178.560 176.094 -0.055 0.000 1.051 86 V CA 2.115 64.387 62.300 -0.046 0.000 1.018 86 V CB -0.979 30.816 31.823 -0.047 0.000 0.641 86 V HN 0.651 nan 8.190 nan 0.000 0.445 87 L N 1.058 122.241 121.223 -0.067 0.000 1.997 87 L HA -0.266 4.074 4.340 0.000 0.000 0.216 87 L C 2.268 179.095 176.870 -0.071 0.000 1.074 87 L CA 2.303 57.094 54.840 -0.081 0.000 0.763 87 L CB -1.062 40.936 42.059 -0.101 0.000 0.890 87 L HN 0.338 nan 8.230 nan 0.000 0.434 88 N N -0.107 118.555 118.700 -0.064 0.000 2.049 88 N HA -0.277 4.463 4.740 0.000 0.000 0.198 88 N C 1.880 177.369 175.510 -0.036 0.000 1.030 88 N CA 1.967 54.984 53.050 -0.055 0.000 0.870 88 N CB -0.388 38.071 38.487 -0.048 0.000 1.045 88 N HN 0.483 nan 8.380 nan 0.000 0.434 89 E N 0.552 120.737 120.200 -0.026 0.000 2.051 89 E HA -0.177 4.173 4.350 0.000 0.000 0.192 89 E C 1.906 178.518 176.600 0.020 0.000 0.991 89 E CA 1.014 57.414 56.400 -0.000 0.000 0.799 89 E CB -0.328 29.367 29.700 -0.008 0.000 0.748 89 E HN 0.284 nan 8.360 nan 0.000 0.449 90 Q N 0.279 120.068 119.800 -0.018 0.000 2.152 90 Q HA -0.145 4.195 4.340 0.000 0.000 0.206 90 Q C 1.875 177.892 176.000 0.029 0.000 0.985 90 Q CA 1.595 57.389 55.803 -0.016 0.000 0.863 90 Q CB -0.268 28.435 28.738 -0.059 0.000 0.904 90 Q HN 0.368 nan 8.270 nan 0.000 0.422 91 L N -0.617 120.597 121.223 -0.016 0.000 2.049 91 L HA -0.000 4.340 4.340 0.000 0.000 0.203 91 L C 2.453 179.326 176.870 0.004 0.000 1.074 91 L CA 0.805 55.626 54.840 -0.032 0.000 0.749 91 L CB -1.030 40.974 42.059 -0.092 0.000 0.907 91 L HN 0.315 nan 8.230 nan 0.000 0.439 92 A N -0.387 122.434 122.820 0.002 0.000 1.971 92 A HA -0.341 3.979 4.320 0.000 0.000 0.222 92 A C 1.988 179.604 177.584 0.053 0.000 1.182 92 A CA 2.396 54.440 52.037 0.011 0.000 0.649 92 A CB -0.936 18.071 19.000 0.012 0.000 0.818 92 A HN 0.556 nan 8.150 nan 0.000 0.458 93 H N -0.933 118.135 119.070 -0.004 0.000 2.368 93 H HA 0.070 4.626 4.556 0.000 0.000 0.303 93 H C 1.804 177.164 175.328 0.054 0.000 1.043 93 H CA 1.720 57.782 56.048 0.022 0.000 1.238 93 H CB -0.485 29.288 29.762 0.019 0.000 1.417 93 H HN 0.231 nan 8.280 nan 0.000 0.548 94 L N -0.008 121.366 121.223 0.252 0.000 2.232 94 L HA -0.374 3.966 4.340 0.000 0.000 0.219 94 L C 2.653 179.643 176.870 0.201 0.000 1.086 94 L CA 1.564 56.539 54.840 0.225 0.000 0.789 94 L CB -0.660 41.489 42.059 0.149 0.000 0.890 94 L HN 0.432 nan 8.230 nan 0.000 0.441 95 S N -0.791 114.951 115.700 0.070 0.000 2.436 95 S HA -0.271 4.199 4.470 0.000 0.000 0.215 95 S C 2.117 176.774 174.600 0.096 0.000 1.047 95 S CA 1.639 59.856 58.200 0.027 0.000 1.086 95 S CB -0.401 62.778 63.200 -0.034 0.000 1.072 95 S HN 0.509 nan 8.310 nan 0.000 0.411 96 A N 1.098 123.927 122.820 0.016 0.000 2.016 96 A HA -0.312 4.008 4.320 0.000 0.000 0.225 96 A C 2.135 179.732 177.584 0.020 0.000 1.230 96 A CA 2.457 54.489 52.037 -0.009 0.000 0.678 96 A CB -1.263 17.687 19.000 -0.083 0.000 0.826 96 A HN 0.837 nan 8.150 nan 0.000 0.484 97 Q N -2.282 117.547 119.800 0.048 0.000 2.364 97 Q HA -0.173 4.167 4.340 0.000 0.000 0.207 97 Q C 1.523 177.545 176.000 0.037 0.000 0.970 97 Q CA 1.487 57.320 55.803 0.049 0.000 0.888 97 Q CB -0.116 28.672 28.738 0.082 0.000 0.951 97 Q HN 0.942 nan 8.270 nan 0.000 0.469 98 H N -0.618 118.509 119.070 0.095 0.000 2.604 98 H HA 0.083 4.639 4.556 0.000 0.000 0.273 98 H C 1.591 176.979 175.328 0.100 0.000 0.971 98 H CA 0.413 56.551 56.048 0.151 0.000 1.249 98 H CB 0.411 30.339 29.762 0.278 0.000 1.449 98 H HN 0.162 nan 8.280 nan 0.000 0.512 99 Q N 0.232 120.129 119.800 0.162 0.000 2.167 99 Q HA -0.042 4.298 4.340 0.000 0.000 0.202 99 Q C 2.274 178.306 176.000 0.053 0.000 0.970 99 Q CA 1.080 56.934 55.803 0.085 0.000 0.855 99 Q CB 0.035 28.798 28.738 0.042 0.000 0.911 99 Q HN 0.463 nan 8.270 nan 0.000 0.438 100 A N 0.873 123.715 122.820 0.038 0.000 2.015 100 A HA -0.082 4.238 4.320 0.000 0.000 0.219 100 A C 0.901 178.488 177.584 0.006 0.000 1.163 100 A CA 0.587 52.631 52.037 0.011 0.000 0.646 100 A CB -0.005 18.993 19.000 -0.004 0.000 0.806 100 A HN 0.032 nan 8.150 nan 0.000 0.448 101 R N 0.589 121.094 120.500 0.009 0.000 2.220 101 R HA 0.497 4.837 4.340 0.000 0.000 0.340 101 R C 0.058 176.369 176.300 0.018 0.000 1.076 101 R CA 0.414 56.509 56.100 -0.008 0.000 0.920 101 R CB 0.191 30.466 30.300 -0.042 0.000 1.062 101 R HN 0.339 nan 8.270 nan 0.000 0.469 102 A N 2.582 125.405 122.820 0.005 0.000 2.546 102 A HA 0.443 4.763 4.320 0.000 0.000 0.243 102 A C 1.215 178.812 177.584 0.022 0.000 1.063 102 A CA 1.073 53.118 52.037 0.013 0.000 0.757 102 A CB -0.380 18.621 19.000 0.002 0.000 0.991 102 A HN 0.876 nan 8.150 nan 0.000 0.503 103 G N 0.643 109.469 108.800 0.043 0.000 3.050 103 G HA2 0.084 4.044 3.960 0.000 0.000 0.234 103 G HA3 0.084 4.044 3.960 0.000 0.000 0.234 103 G C 0.718 175.691 174.900 0.121 0.000 1.521 103 G CA 0.116 45.256 45.100 0.067 0.000 1.090 103 G HN 2.397 nan 8.290 nan 0.000 0.556 104 V N 1.694 121.742 119.914 0.224 0.000 3.393 104 V HA 0.225 4.346 4.120 0.000 0.000 0.277 104 V C 0.685 176.960 176.094 0.301 0.000 1.257 104 V CA 1.780 64.340 62.300 0.432 0.000 1.316 104 V CB -0.789 31.256 31.823 0.370 0.000 0.755 104 V HN 2.467 nan 8.190 nan 0.000 0.370 105 A N 5.649 128.560 122.820 0.151 0.000 2.346 105 A HA 0.966 5.286 4.320 0.000 0.000 0.313 105 A C 1.217 178.897 177.584 0.160 0.000 1.140 105 A CA 0.012 52.095 52.037 0.077 0.000 0.826 105 A CB 1.318 20.287 19.000 -0.051 0.000 1.332 105 A HN 2.173 nan 8.150 nan 0.000 0.457 106 A N 0.419 123.286 122.820 0.078 0.000 1.873 106 A HA -0.076 4.244 4.320 0.000 0.000 0.219 106 A C 2.475 180.181 177.584 0.202 0.000 1.269 106 A CA 3.964 56.045 52.037 0.073 0.000 0.671 106 A CB -1.626 17.372 19.000 -0.002 0.000 0.842 106 A HN 2.261 nan 8.150 nan 0.000 0.460 107 A N -1.217 121.665 122.820 0.104 0.000 1.984 107 A HA -0.388 3.932 4.320 0.000 0.000 0.224 107 A C 1.883 179.619 177.584 0.254 0.000 1.256 107 A CA 2.561 54.670 52.037 0.120 0.000 0.679 107 A CB -1.513 17.500 19.000 0.022 0.000 0.829 107 A HN 0.854 nan 8.150 nan 0.000 0.483 108 H N -2.946 116.282 119.070 0.262 0.000 2.387 108 H HA -0.145 4.411 4.556 0.000 0.000 0.299 108 H C 1.454 176.924 175.328 0.237 0.000 1.099 108 H CA 1.258 57.453 56.048 0.246 0.000 1.315 108 H CB -0.167 29.738 29.762 0.238 0.000 1.380 108 H HN 0.590 nan 8.280 nan 0.000 0.513 109 F N 0.475 120.589 119.950 0.273 0.000 2.771 109 F HA -0.080 4.447 4.527 0.000 0.000 0.299 109 F C 1.502 177.437 175.800 0.225 0.000 1.177 109 F CA 0.472 58.611 58.000 0.232 0.000 1.450 109 F CB 0.157 39.246 39.000 0.148 0.000 1.114 109 F HN 0.176 nan 8.300 nan 0.000 0.587 110 D N -0.800 119.806 120.400 0.343 0.000 2.262 110 D HA -0.005 4.635 4.640 0.000 0.000 0.212 110 D C 2.486 178.904 176.300 0.197 0.000 0.964 110 D CA 0.827 54.974 54.000 0.245 0.000 0.875 110 D CB -0.107 40.807 40.800 0.191 0.000 0.996 110 D HN 0.097 nan 8.370 nan 0.000 0.497 111 V N 1.343 121.376 119.914 0.198 0.000 2.379 111 V HA -0.197 3.923 4.120 0.000 0.000 0.245 111 V C 2.419 178.569 176.094 0.094 0.000 1.044 111 V CA 1.247 63.633 62.300 0.143 0.000 1.036 111 V CB -0.400 31.523 31.823 0.167 0.000 0.664 111 V HN 0.110 nan 8.190 nan 0.000 0.453 112 M N 1.012 120.678 119.600 0.110 0.000 2.229 112 M HA 0.006 4.486 4.480 0.000 0.000 0.264 112 M C 1.973 178.381 176.300 0.180 0.000 1.063 112 M CA 1.842 57.186 55.300 0.073 0.000 1.114 112 M CB -0.615 32.020 32.600 0.058 0.000 1.387 112 M HN 0.254 nan 8.290 nan 0.000 0.420 113 A N 1.011 123.971 122.820 0.234 0.000 1.834 113 A HA -0.255 4.065 4.320 0.000 0.000 0.216 113 A C 1.973 179.569 177.584 0.019 0.000 1.203 113 A CA 2.226 54.361 52.037 0.165 0.000 0.621 113 A CB -1.348 17.807 19.000 0.258 0.000 0.841 113 A HN 0.750 nan 8.150 nan 0.000 0.446 114 E N 0.078 120.316 120.200 0.062 0.000 2.265 114 E HA -0.002 4.348 4.350 0.000 0.000 0.196 114 E C 1.910 178.501 176.600 -0.016 0.000 0.996 114 E CA 0.924 57.345 56.400 0.034 0.000 0.832 114 E CB -0.427 29.302 29.700 0.048 0.000 0.756 114 E HN 0.526 nan 8.360 nan 0.000 0.491 115 A N 1.540 124.332 122.820 -0.048 0.000 1.845 115 A HA -0.133 4.187 4.320 0.000 0.000 0.215 115 A C 1.950 179.413 177.584 -0.201 0.000 1.195 115 A CA 1.290 53.231 52.037 -0.159 0.000 0.616 115 A CB -0.997 17.844 19.000 -0.264 0.000 0.832 115 A HN 0.293 nan 8.150 nan 0.000 0.443 116 F N 0.234 120.055 119.950 -0.216 0.000 2.126 116 F HA -0.152 4.375 4.527 0.000 0.000 0.299 116 F C 2.754 178.392 175.800 -0.271 0.000 1.096 116 F CA 1.143 59.012 58.000 -0.218 0.000 1.255 116 F CB -0.242 38.634 39.000 -0.207 0.000 0.997 116 F HN 0.262 nan 8.300 nan 0.000 0.479 117 A N -0.786 122.039 122.820 0.009 0.000 2.186 117 A HA -0.243 4.077 4.320 0.000 0.000 0.219 117 A C 2.052 179.562 177.584 -0.124 0.000 1.159 117 A CA 1.979 53.995 52.037 -0.034 0.000 0.680 117 A CB -0.717 18.321 19.000 0.064 0.000 0.787 117 A HN 0.549 nan 8.150 nan 0.000 0.467 118 E N -0.651 119.464 120.200 -0.141 0.000 2.162 118 E HA -0.018 4.332 4.350 0.000 0.000 0.193 118 E C 1.703 178.176 176.600 -0.210 0.000 0.953 118 E CA 0.842 57.153 56.400 -0.147 0.000 0.849 118 E CB 0.111 29.743 29.700 -0.113 0.000 0.810 118 E HN 0.300 nan 8.360 nan 0.000 0.470 119 V N 1.588 121.357 119.914 -0.241 0.000 2.244 119 V HA -0.267 3.853 4.120 0.000 0.000 0.244 119 V C 2.569 178.459 176.094 -0.339 0.000 1.042 119 V CA 1.472 63.619 62.300 -0.254 0.000 1.006 119 V CB -0.588 31.090 31.823 -0.242 0.000 0.641 119 V HN 0.344 nan 8.190 nan 0.000 0.446 120 M N -0.209 119.082 119.600 -0.515 0.000 2.204 120 M HA -0.188 4.292 4.480 0.000 0.000 0.255 120 M C 0.226 176.084 176.300 -0.736 0.000 1.073 120 M CA 2.311 57.136 55.300 -0.791 0.000 1.084 120 M CB -2.881 28.767 32.600 -1.588 0.000 1.289 120 M HN 0.261 nan 8.290 nan 0.000 0.419 121 P HA -0.149 nan 4.420 nan 0.000 0.224 121 P C 0.962 178.124 177.300 -0.229 0.000 1.142 121 P CA 1.149 64.011 63.100 -0.396 0.000 0.778 121 P CB -0.244 31.305 31.700 -0.251 0.000 0.764 122 Q N -1.664 117.993 119.800 -0.239 0.000 2.319 122 Q HA 0.089 4.429 4.340 0.000 0.000 0.202 122 Q C 1.124 177.036 176.000 -0.147 0.000 0.896 122 Q CA 0.509 56.217 55.803 -0.159 0.000 0.942 122 Q CB 0.394 29.046 28.738 -0.143 0.000 1.083 122 Q HN 0.238 nan 8.270 nan 0.000 0.510 123 V N -1.279 118.527 119.914 -0.181 0.000 3.058 123 V HA 0.065 4.186 4.120 0.000 0.000 0.233 123 V C 0.886 176.910 176.094 -0.117 0.000 1.255 123 V CA 0.284 62.497 62.300 -0.145 0.000 1.267 123 V CB 0.575 32.304 31.823 -0.158 0.000 1.049 123 V HN 0.184 nan 8.190 nan 0.000 0.486 124 S N 1.992 117.615 115.700 -0.129 0.000 2.525 124 S HA 0.502 4.972 4.470 0.000 0.000 0.278 124 S C 0.049 174.644 174.600 -0.008 0.000 1.234 124 S CA -0.214 57.962 58.200 -0.040 0.000 1.058 124 S CB 1.174 64.406 63.200 0.053 0.000 0.983 124 S HN 0.520 nan 8.310 nan 0.000 0.495 125 S N 1.610 117.306 115.700 -0.006 0.000 2.565 125 S HA 0.329 4.799 4.470 0.000 0.000 0.276 125 S C 0.891 175.510 174.600 0.032 0.000 1.326 125 S CA -0.421 57.779 58.200 -0.000 0.000 1.045 125 S CB -0.568 62.618 63.200 -0.022 0.000 0.918 125 S HN 2.152 nan 8.310 nan 0.000 0.505 126 C N 0.747 120.077 119.300 0.050 0.000 2.865 126 C HA -0.194 4.266 4.460 0.000 0.000 0.254 126 C C -0.031 175.024 174.990 0.108 0.000 1.239 126 C CA -0.869 58.189 59.018 0.066 0.000 2.512 126 C CB -3.097 24.662 27.740 0.032 0.000 1.556 126 C HN 0.795 nan 8.230 nan 0.000 0.433 127 F N 3.584 123.522 119.950 -0.021 0.000 2.384 127 F HA 0.578 5.105 4.527 0.000 0.000 0.338 127 F C 0.865 176.680 175.800 0.024 0.000 1.103 127 F CA 0.155 58.148 58.000 -0.012 0.000 1.157 127 F CB 1.284 40.244 39.000 -0.067 0.000 1.167 127 F HN 0.703 nan 8.300 nan 0.000 0.529 128 S N 3.361 118.642 115.700 -0.698 0.000 2.695 128 S HA 0.194 4.664 4.470 0.000 0.000 0.275 128 S C 0.912 175.100 174.600 -0.687 0.000 1.203 128 S CA -0.089 57.833 58.200 -0.463 0.000 1.061 128 S CB 0.277 63.337 63.200 -0.233 0.000 1.152 128 S HN 0.803 nan 8.310 nan 0.000 0.495 129 S N 2.544 117.994 115.700 -0.418 0.000 2.372 129 S HA -0.258 4.212 4.470 0.000 0.000 0.227 129 S C 1.163 175.774 174.600 0.017 0.000 1.044 129 S CA 1.593 59.751 58.200 -0.070 0.000 1.050 129 S CB -0.751 62.552 63.200 0.171 0.000 0.901 129 S HN 0.651 nan 8.310 nan 0.000 0.447 130 D N 1.976 122.368 120.400 -0.012 0.000 2.103 130 D HA -0.057 4.583 4.640 0.000 0.000 0.190 130 D C 2.362 178.671 176.300 0.015 0.000 0.997 130 D CA 1.776 55.786 54.000 0.017 0.000 0.833 130 D CB -0.833 39.967 40.800 0.001 0.000 0.961 130 D HN 0.464 nan 8.370 nan 0.000 0.447 131 S N -0.073 115.612 115.700 -0.026 0.000 2.383 131 S HA -0.165 4.305 4.470 0.000 0.000 0.229 131 S C 1.697 176.311 174.600 0.023 0.000 1.030 131 S CA 0.779 58.969 58.200 -0.017 0.000 1.002 131 S CB -0.301 62.881 63.200 -0.030 0.000 0.829 131 S HN 0.456 nan 8.310 nan 0.000 0.467 132 W N 2.812 124.030 121.300 -0.137 0.000 2.409 132 W HA -0.008 4.652 4.660 0.000 0.000 0.299 132 W C 1.397 177.972 176.519 0.093 0.000 1.203 132 W CA 1.020 58.361 57.345 -0.006 0.000 1.298 132 W CB -0.685 28.818 29.460 0.072 0.000 1.127 132 W HN 0.393 nan 8.180 nan 0.000 0.528 133 N N 0.232 119.082 118.700 0.250 0.000 2.396 133 N HA -0.155 4.585 4.740 0.000 0.000 0.180 133 N C 1.835 177.381 175.510 0.059 0.000 1.028 133 N CA 0.712 53.869 53.050 0.177 0.000 0.893 133 N CB -0.189 38.412 38.487 0.190 0.000 0.967 133 N HN 0.075 nan 8.380 nan 0.000 0.440 134 R N 0.290 120.796 120.500 0.012 0.000 2.080 134 R HA 0.131 4.471 4.340 0.000 0.000 0.222 134 R C 1.891 178.137 176.300 -0.090 0.000 1.107 134 R CA 0.957 57.041 56.100 -0.027 0.000 0.980 134 R CB -0.039 30.247 30.300 -0.024 0.000 0.879 134 R HN 0.204 nan 8.270 nan 0.000 0.439 135 c N -0.681 117.830 118.600 -0.148 0.000 2.507 135 c HA 0.129 4.699 4.570 0.000 0.000 0.280 135 c C 2.190 176.066 174.090 -0.357 0.000 1.345 135 c CA -0.335 55.852 56.329 -0.236 0.000 1.736 135 c CB -0.863 41.498 42.510 -0.248 0.000 2.060 135 c HN 0.520 nan 8.230 nan 0.000 0.498 136 F N 2.644 122.221 119.950 -0.622 0.000 2.120 136 F HA -0.187 4.341 4.527 0.000 0.000 0.300 136 F C 2.339 177.913 175.800 -0.377 0.000 1.095 136 F CA 1.780 59.347 58.000 -0.722 0.000 1.249 136 F CB -0.393 38.048 39.000 -0.931 0.000 0.995 136 F HN 0.186 nan 8.300 nan 0.000 0.480 137 A N 0.639 123.391 122.820 -0.112 0.000 1.841 137 A HA -0.292 4.028 4.320 0.000 0.000 0.216 137 A C 2.154 179.611 177.584 -0.212 0.000 1.199 137 A CA 2.123 54.105 52.037 -0.092 0.000 0.621 137 A CB -1.083 17.908 19.000 -0.016 0.000 0.835 137 A HN 0.415 nan 8.150 nan 0.000 0.445 138 R N 0.342 120.722 120.500 -0.201 0.000 2.208 138 R HA -0.223 4.117 4.340 0.000 0.000 0.262 138 R C 1.590 177.739 176.300 -0.252 0.000 1.166 138 R CA 2.522 58.501 56.100 -0.202 0.000 0.987 138 R CB -0.942 29.240 30.300 -0.197 0.000 0.887 138 R HN 0.656 nan 8.270 nan 0.000 0.459 139 I N -0.972 119.377 120.570 -0.368 0.000 2.270 139 I HA -0.029 4.141 4.170 0.000 0.000 0.239 139 I C 2.360 178.252 176.117 -0.375 0.000 1.080 139 I CA 0.947 62.006 61.300 -0.402 0.000 1.383 139 I CB -0.701 36.960 38.000 -0.565 0.000 1.097 139 I HN 0.270 nan 8.210 nan 0.000 0.420 140 A N 1.276 123.816 122.820 -0.468 0.000 1.986 140 A HA -0.268 4.052 4.320 0.000 0.000 0.220 140 A C 1.978 179.407 177.584 -0.259 0.000 1.171 140 A CA 2.338 54.217 52.037 -0.263 0.000 0.640 140 A CB -1.295 17.639 19.000 -0.111 0.000 0.811 140 A HN 0.545 nan 8.150 nan 0.000 0.451 141 N N -0.495 118.074 118.700 -0.219 0.000 2.013 141 N HA -0.134 4.606 4.740 0.000 0.000 0.195 141 N C 1.908 177.283 175.510 -0.226 0.000 1.051 141 N CA 1.088 54.023 53.050 -0.192 0.000 0.851 141 N CB -0.475 37.926 38.487 -0.143 0.000 1.044 141 N HN 0.481 nan 8.380 nan 0.000 0.422 142 G N 0.883 109.562 108.800 -0.202 0.000 2.499 142 G HA2 -0.198 3.762 3.960 0.000 0.000 0.221 142 G HA3 -0.198 3.762 3.960 0.000 0.000 0.221 142 G C 1.409 176.187 174.900 -0.202 0.000 1.109 142 G CA 0.592 45.585 45.100 -0.178 0.000 0.749 142 G HN 0.232 nan 8.290 nan 0.000 0.568 143 I N 1.139 121.544 120.570 -0.275 0.000 2.270 143 I HA -0.089 4.081 4.170 0.000 0.000 0.239 143 I C 2.821 178.648 176.117 -0.483 0.000 1.080 143 I CA 1.315 62.427 61.300 -0.313 0.000 1.383 143 I CB -0.304 37.530 38.000 -0.276 0.000 1.097 143 I HN 0.263 nan 8.210 nan 0.000 0.420 144 S N 1.249 116.440 115.700 -0.848 0.000 2.660 144 S HA 0.219 4.689 4.470 0.000 0.000 0.228 144 S C 0.855 175.214 174.600 -0.401 0.000 0.966 144 S CA -0.229 57.433 58.200 -0.896 0.000 0.940 144 S CB -0.729 61.687 63.200 -1.307 0.000 0.773 144 S HN 0.268 nan 8.310 nan 0.000 0.535 145 A N 0.837 123.486 122.820 -0.285 0.000 2.401 145 A HA 0.602 4.922 4.320 0.000 0.000 0.259 145 A C 1.376 178.886 177.584 -0.124 0.000 1.103 145 A CA -0.053 51.881 52.037 -0.172 0.000 0.789 145 A CB -0.710 18.206 19.000 -0.140 0.000 1.035 145 A HN 1.516 nan 8.150 nan 0.000 0.491 146 G N 0.061 108.808 108.800 -0.089 0.000 2.221 146 G HA2 -0.031 3.929 3.960 0.000 0.000 0.265 146 G HA3 -0.031 3.929 3.960 0.000 0.000 0.265 146 G C -0.370 174.499 174.900 -0.051 0.000 1.041 146 G CA 0.812 45.877 45.100 -0.059 0.000 0.807 146 G HN 1.615 nan 8.290 nan 0.000 0.502 147 L N 0.000 121.184 121.223 -0.065 0.000 2.949 147 L HA 0.000 4.340 4.340 0.000 0.000 0.249 147 L CA 0.000 54.817 54.840 -0.038 0.000 0.813 147 L CB 0.000 42.021 42.059 -0.063 0.000 0.961 147 L HN 0.000 nan 8.230 nan 0.000 0.502