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 3d3b_1_A DATA FIRST_RESID 1 DATA SEQUENCE MEPAARRRAR ECAVQALYSW QLSQNDIADV EYQFLAEQDV KDVDVLYFRE DATA SEQUENCE LLAGVATNTA YLDGLMKPYL SRLLEELGQV EKAVLRIALY ELSKRSDVPY DATA SEQUENCE KVAINEAIEL AKSFGAEDSH KFVNGVLDKA APVIRPNKK 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 0.000 176.295 176.300 -0.008 0.000 1.140 1 M CA 0.000 55.292 55.300 -0.013 0.000 0.988 1 M CB 0.000 32.586 32.600 -0.024 0.000 1.302 2 E N 0.264 120.457 120.200 -0.013 0.000 2.430 2 E HA 0.839 5.210 4.350 0.036 0.000 0.279 2 E C -2.837 173.750 176.600 -0.023 0.000 1.003 2 E CA -1.829 54.554 56.400 -0.029 0.000 0.801 2 E CB 1.749 31.420 29.700 -0.048 0.000 1.313 2 E HN 0.338 nan 8.360 nan 0.000 0.459 3 P HA 0.106 nan 4.420 nan 0.000 0.268 3 P C 0.276 177.573 177.300 -0.005 0.000 1.205 3 P CA 0.299 63.389 63.100 -0.017 0.000 0.771 3 P CB 0.931 32.618 31.700 -0.021 0.000 0.858 4 A N 3.196 126.020 122.820 0.006 0.000 1.948 4 A HA -0.206 4.135 4.320 0.036 0.000 0.220 4 A C 2.111 179.713 177.584 0.030 0.000 1.177 4 A CA 2.171 54.218 52.037 0.018 0.000 0.636 4 A CB -1.528 17.482 19.000 0.017 0.000 0.815 4 A HN 0.588 nan 8.150 nan 0.000 0.449 5 A N -0.725 122.111 122.820 0.027 0.000 1.972 5 A HA -0.145 4.196 4.320 0.036 0.000 0.219 5 A C 2.263 179.885 177.584 0.064 0.000 1.169 5 A CA 1.377 53.441 52.037 0.044 0.000 0.635 5 A CB -0.413 18.610 19.000 0.038 0.000 0.810 5 A HN 0.517 nan 8.150 nan 0.000 0.446 6 R N -0.983 119.533 120.500 0.027 0.000 2.073 6 R HA -0.054 4.307 4.340 0.036 0.000 0.229 6 R C 2.457 178.801 176.300 0.074 0.000 1.120 6 R CA 1.257 57.361 56.100 0.008 0.000 0.967 6 R CB -0.359 29.853 30.300 -0.146 0.000 0.862 6 R HN 0.581 nan 8.270 nan 0.000 0.436 7 R N 0.672 121.205 120.500 0.055 0.000 2.105 7 R HA -0.102 4.260 4.340 0.036 0.000 0.239 7 R C 2.180 178.551 176.300 0.118 0.000 1.135 7 R CA 1.294 57.443 56.100 0.082 0.000 0.967 7 R CB 0.036 30.370 30.300 0.058 0.000 0.861 7 R HN 0.030 nan 8.270 nan 0.000 0.442 8 R N -0.048 120.518 120.500 0.110 0.000 2.092 8 R HA -0.019 4.343 4.340 0.036 0.000 0.231 8 R C 2.165 178.563 176.300 0.163 0.000 1.119 8 R CA 1.237 57.411 56.100 0.123 0.000 0.970 8 R CB -0.642 29.712 30.300 0.090 0.000 0.864 8 R HN 0.295 nan 8.270 nan 0.000 0.440 9 A N 1.242 124.181 122.820 0.197 0.000 1.908 9 A HA -0.193 4.148 4.320 0.036 0.000 0.218 9 A C 2.275 180.044 177.584 0.307 0.000 1.181 9 A CA 1.544 53.758 52.037 0.294 0.000 0.627 9 A CB -0.474 18.766 19.000 0.401 0.000 0.818 9 A HN 0.233 nan 8.150 nan 0.000 0.445 10 R N -0.372 120.289 120.500 0.269 0.000 2.092 10 R HA -0.145 4.217 4.340 0.036 0.000 0.231 10 R C 2.198 178.587 176.300 0.149 0.000 1.119 10 R CA 1.619 57.843 56.100 0.207 0.000 0.970 10 R CB -0.265 30.163 30.300 0.214 0.000 0.864 10 R HN 0.733 nan 8.270 nan 0.000 0.440 11 E N -0.193 120.111 120.200 0.174 0.000 2.077 11 E HA -0.207 4.164 4.350 0.036 0.000 0.193 11 E C 1.784 178.464 176.600 0.134 0.000 0.989 11 E CA 1.551 58.063 56.400 0.187 0.000 0.800 11 E CB -0.045 29.811 29.700 0.260 0.000 0.746 11 E HN 0.438 nan 8.360 nan 0.000 0.452 12 C N 0.390 119.800 119.300 0.184 0.000 2.440 12 C HA -0.000 4.481 4.460 0.036 0.000 0.278 12 C C 2.836 177.883 174.990 0.094 0.000 1.295 12 C CA 0.798 59.928 59.018 0.187 0.000 1.738 12 C CB -0.986 26.832 27.740 0.130 0.000 1.987 12 C HN 0.613 nan 8.230 nan 0.000 0.492 13 A N 0.274 123.188 122.820 0.157 0.000 1.933 13 A HA -0.091 4.251 4.320 0.036 0.000 0.218 13 A C 2.275 179.777 177.584 -0.137 0.000 1.175 13 A CA 1.975 53.950 52.037 -0.103 0.000 0.628 13 A CB -0.697 18.186 19.000 -0.195 0.000 0.814 13 A HN 0.361 nan 8.150 nan 0.000 0.444 14 V N 0.080 119.933 119.914 -0.102 0.000 2.287 14 V HA -0.356 3.785 4.120 0.036 0.000 0.248 14 V C 2.679 178.675 176.094 -0.164 0.000 1.053 14 V CA 2.389 64.597 62.300 -0.154 0.000 1.027 14 V CB -0.935 30.726 31.823 -0.270 0.000 0.646 14 V HN 0.659 nan 8.190 nan 0.000 0.447 15 Q N -0.332 119.352 119.800 -0.193 0.000 2.050 15 Q HA -0.177 4.185 4.340 0.036 0.000 0.202 15 Q C 2.409 178.460 176.000 0.086 0.000 0.980 15 Q CA 1.828 57.604 55.803 -0.046 0.000 0.840 15 Q CB -0.409 28.419 28.738 0.150 0.000 0.898 15 Q HN 0.679 nan 8.270 nan 0.000 0.424 16 A N 0.633 123.373 122.820 -0.133 0.000 1.930 16 A HA -0.099 4.242 4.320 0.036 0.000 0.217 16 A C 2.033 179.620 177.584 0.005 0.000 1.175 16 A CA 0.901 52.844 52.037 -0.155 0.000 0.627 16 A CB -0.471 18.210 19.000 -0.532 0.000 0.815 16 A HN 0.261 nan 8.150 nan 0.000 0.443 17 L N -2.200 119.008 121.223 -0.024 0.000 2.156 17 L HA -0.128 4.233 4.340 0.036 0.000 0.208 17 L C 2.493 179.473 176.870 0.184 0.000 1.095 17 L CA 1.343 56.239 54.840 0.093 0.000 0.770 17 L CB -0.537 41.530 42.059 0.012 0.000 0.914 17 L HN 0.610 nan 8.230 nan 0.000 0.439 18 Y N 0.817 121.133 120.300 0.027 0.000 2.128 18 Y HA -0.361 4.212 4.550 0.039 0.000 0.284 18 Y C 2.951 178.892 175.900 0.067 0.000 1.154 18 Y CA 1.939 60.055 58.100 0.027 0.000 1.149 18 Y CB -0.154 38.297 38.460 -0.015 0.000 0.976 18 Y HN 0.263 nan 8.280 nan 0.000 0.505 19 S N -0.833 115.041 115.700 0.290 0.000 2.399 19 S HA -0.260 4.232 4.470 0.036 0.000 0.231 19 S C 1.832 176.527 174.600 0.158 0.000 1.022 19 S CA 1.147 59.486 58.200 0.231 0.000 0.983 19 S CB -1.200 62.180 63.200 0.301 0.000 0.803 19 S HN 0.729 nan 8.310 nan 0.000 0.480 20 W N 2.138 123.418 121.300 -0.034 0.000 2.409 20 W HA 0.095 4.775 4.660 0.033 0.000 0.299 20 W C 2.410 178.871 176.519 -0.096 0.000 1.203 20 W CA 1.315 58.626 57.345 -0.057 0.000 1.298 20 W CB -0.676 28.741 29.460 -0.072 0.000 1.127 20 W HN 0.368 nan 8.180 nan 0.000 0.528 21 Q N -0.396 119.289 119.800 -0.192 0.000 2.096 21 Q HA -0.235 4.126 4.340 0.036 0.000 0.204 21 Q C 2.147 177.920 176.000 -0.378 0.000 0.982 21 Q CA 1.762 57.323 55.803 -0.403 0.000 0.850 21 Q CB -0.573 27.983 28.738 -0.303 0.000 0.901 21 Q HN 0.238 nan 8.270 nan 0.000 0.422 22 L N 0.016 121.030 121.223 -0.348 0.000 2.127 22 L HA -0.059 4.302 4.340 0.036 0.000 0.203 22 L C 2.505 179.276 176.870 -0.165 0.000 1.080 22 L CA 1.714 56.385 54.840 -0.282 0.000 0.768 22 L CB -1.084 40.779 42.059 -0.326 0.000 0.924 22 L HN 0.298 nan 8.230 nan 0.000 0.444 23 S N -1.612 114.024 115.700 -0.107 0.000 2.446 23 S HA -0.107 4.384 4.470 0.036 0.000 0.225 23 S C 0.981 175.539 174.600 -0.071 0.000 1.016 23 S CA -0.104 58.071 58.200 -0.041 0.000 0.943 23 S CB -0.171 63.052 63.200 0.039 0.000 0.786 23 S HN 0.406 nan 8.310 nan 0.000 0.508 24 Q N 1.709 121.409 119.800 -0.166 0.000 2.372 24 Q HA -0.144 4.218 4.340 0.036 0.000 0.333 24 Q C -0.913 175.076 176.000 -0.017 0.000 1.285 24 Q CA 0.519 56.195 55.803 -0.212 0.000 0.983 24 Q CB -2.012 26.574 28.738 -0.254 0.000 1.229 24 Q HN 0.632 nan 8.270 nan 0.000 0.442 25 N N 1.270 120.025 118.700 0.093 0.000 2.444 25 N HA 0.027 4.788 4.740 0.036 0.000 0.255 25 N C 0.057 175.731 175.510 0.273 0.000 1.255 25 N CA -0.211 52.934 53.050 0.157 0.000 0.933 25 N CB 0.454 39.042 38.487 0.168 0.000 1.143 25 N HN 0.132 nan 8.380 nan 0.000 0.453 26 D N 0.815 121.333 120.400 0.196 0.000 2.493 26 D HA -0.099 4.562 4.640 0.036 0.000 0.240 26 D C 1.293 177.674 176.300 0.135 0.000 1.142 26 D CA -0.179 53.930 54.000 0.182 0.000 0.872 26 D CB 0.640 41.500 40.800 0.100 0.000 1.173 26 D HN 0.366 nan 8.370 nan 0.000 0.467 27 I N 4.665 125.231 120.570 -0.007 0.000 2.335 27 I HA -0.249 3.942 4.170 0.036 0.000 0.251 27 I C 2.131 178.145 176.117 -0.172 0.000 1.129 27 I CA 1.738 62.831 61.300 -0.344 0.000 1.402 27 I CB -0.213 37.339 38.000 -0.748 0.000 1.069 27 I HN 0.543 nan 8.210 nan 0.000 0.424 28 A N -0.291 122.482 122.820 -0.077 0.000 1.930 28 A HA -0.195 4.146 4.320 0.036 0.000 0.217 28 A C 1.990 179.614 177.584 0.068 0.000 1.175 28 A CA 1.974 53.996 52.037 -0.025 0.000 0.627 28 A CB -0.724 18.262 19.000 -0.023 0.000 0.815 28 A HN 0.461 nan 8.150 nan 0.000 0.443 29 D N -0.284 120.176 120.400 0.099 0.000 2.149 29 D HA -0.069 4.592 4.640 0.036 0.000 0.201 29 D C 2.085 178.499 176.300 0.190 0.000 0.972 29 D CA 1.233 55.345 54.000 0.187 0.000 0.835 29 D CB -0.414 40.483 40.800 0.162 0.000 0.966 29 D HN 0.217 nan 8.370 nan 0.000 0.476 30 V N 1.332 121.328 119.914 0.136 0.000 2.287 30 V HA -0.242 3.899 4.120 0.036 0.000 0.248 30 V C 2.503 178.704 176.094 0.179 0.000 1.053 30 V CA 1.906 64.295 62.300 0.148 0.000 1.027 30 V CB -0.469 31.414 31.823 0.100 0.000 0.646 30 V HN 0.244 nan 8.190 nan 0.000 0.447 31 E N -0.509 119.761 120.200 0.118 0.000 2.038 31 E HA -0.301 4.070 4.350 0.036 0.000 0.195 31 E C 2.287 179.069 176.600 0.304 0.000 1.000 31 E CA 1.948 58.468 56.400 0.200 0.000 0.803 31 E CB -0.363 29.381 29.700 0.073 0.000 0.750 31 E HN 0.660 nan 8.360 nan 0.000 0.448 32 Y N 1.485 121.856 120.300 0.118 0.000 2.097 32 Y HA -0.247 4.324 4.550 0.036 0.000 0.282 32 Y C 2.163 178.131 175.900 0.114 0.000 1.152 32 Y CA 2.363 60.523 58.100 0.100 0.000 1.136 32 Y CB -0.513 37.984 38.460 0.061 0.000 0.975 32 Y HN 0.121 nan 8.280 nan 0.000 0.498 33 Q N -1.135 118.614 119.800 -0.086 0.000 2.079 33 Q HA -0.148 4.214 4.340 0.036 0.000 0.200 33 Q C 2.233 178.199 176.000 -0.057 0.000 0.974 33 Q CA 1.735 57.409 55.803 -0.214 0.000 0.840 33 Q CB -0.486 28.223 28.738 -0.048 0.000 0.898 33 Q HN 0.586 nan 8.270 nan 0.000 0.430 34 F N 1.027 120.962 119.950 -0.025 0.000 2.102 34 F HA -0.189 4.358 4.527 0.032 0.000 0.298 34 F C 1.699 177.450 175.800 -0.082 0.000 1.105 34 F CA 1.246 59.243 58.000 -0.005 0.000 1.239 34 F CB 0.057 39.129 39.000 0.120 0.000 0.991 34 F HN -0.036 nan 8.300 nan 0.000 0.474 35 L N -0.288 121.054 121.223 0.198 0.000 2.275 35 L HA -0.110 4.252 4.340 0.036 0.000 0.215 35 L C 2.564 179.394 176.870 -0.067 0.000 1.119 35 L CA 0.815 55.682 54.840 0.046 0.000 0.790 35 L CB -0.894 41.232 42.059 0.112 0.000 0.919 35 L HN 0.251 nan 8.230 nan 0.000 0.443 36 A N -0.501 122.241 122.820 -0.130 0.000 2.072 36 A HA -0.077 4.264 4.320 0.036 0.000 0.216 36 A C 1.991 179.472 177.584 -0.172 0.000 1.156 36 A CA 0.978 52.914 52.037 -0.168 0.000 0.701 36 A CB -0.038 18.766 19.000 -0.327 0.000 0.816 36 A HN 0.435 nan 8.150 nan 0.000 0.458 37 E N -1.107 118.963 120.200 -0.217 0.000 2.514 37 E HA 0.074 4.445 4.350 0.036 0.000 0.215 37 E C -0.238 176.198 176.600 -0.273 0.000 0.946 37 E CA -0.135 56.135 56.400 -0.216 0.000 1.038 37 E CB 0.336 29.918 29.700 -0.197 0.000 1.069 37 E HN 0.436 nan 8.360 nan 0.000 0.503 38 Q N 1.140 120.702 119.800 -0.397 0.000 2.235 38 Q HA 0.162 4.523 4.340 0.036 0.000 0.256 38 Q C -0.651 175.189 176.000 -0.267 0.000 0.951 38 Q CA -0.389 55.144 55.803 -0.449 0.000 0.890 38 Q CB 1.431 29.601 28.738 -0.947 0.000 1.279 38 Q HN -0.047 nan 8.270 nan 0.000 0.444 39 D N 1.439 121.727 120.400 -0.186 0.000 2.344 39 D HA 0.105 4.766 4.640 0.036 0.000 0.253 39 D C 0.301 176.549 176.300 -0.086 0.000 1.255 39 D CA -0.164 53.771 54.000 -0.109 0.000 0.894 39 D CB 0.427 41.182 40.800 -0.074 0.000 1.067 39 D HN 0.323 nan 8.370 nan 0.000 0.492 40 V N 1.883 121.751 119.914 -0.077 0.000 3.085 40 V HA 0.170 4.311 4.120 0.036 0.000 0.345 40 V C 1.620 177.696 176.094 -0.029 0.000 1.397 40 V CA -0.141 62.124 62.300 -0.057 0.000 1.165 40 V CB -0.344 31.421 31.823 -0.096 0.000 1.153 40 V HN 0.495 nan 8.190 nan 0.000 0.495 41 K N 1.696 122.082 120.400 -0.023 0.000 2.280 41 K HA -0.125 4.217 4.320 0.036 0.000 0.202 41 K C 0.996 177.597 176.600 0.002 0.000 1.047 41 K CA 1.842 58.123 56.287 -0.010 0.000 0.942 41 K CB -0.235 32.258 32.500 -0.011 0.000 0.739 41 K HN 0.621 nan 8.250 nan 0.000 0.457 42 D N 0.824 121.227 120.400 0.006 0.000 2.424 42 D HA 0.067 4.729 4.640 0.036 0.000 0.220 42 D C -0.268 176.049 176.300 0.030 0.000 1.150 42 D CA -0.418 53.592 54.000 0.017 0.000 0.831 42 D CB 0.233 41.043 40.800 0.017 0.000 0.981 42 D HN 0.001 nan 8.370 nan 0.000 0.500 43 V N 0.812 120.744 119.914 0.029 0.000 2.581 43 V HA 0.182 4.323 4.120 0.036 0.000 0.303 43 V C -0.103 176.032 176.094 0.068 0.000 1.041 43 V CA -0.986 61.344 62.300 0.049 0.000 0.907 43 V CB 1.959 33.793 31.823 0.017 0.000 0.994 43 V HN 0.010 nan 8.190 nan 0.000 0.442 44 D N 3.253 123.718 120.400 0.107 0.000 2.416 44 D HA 0.100 4.761 4.640 0.036 0.000 0.240 44 D C 0.909 177.322 176.300 0.188 0.000 1.250 44 D CA 0.154 54.234 54.000 0.134 0.000 0.967 44 D CB 1.112 41.997 40.800 0.142 0.000 1.059 44 D HN 0.241 nan 8.370 nan 0.000 0.512 45 V N 4.203 124.200 119.914 0.138 0.000 2.515 45 V HA -0.215 3.926 4.120 0.036 0.000 0.250 45 V C 2.486 178.710 176.094 0.216 0.000 1.058 45 V CA 1.113 63.508 62.300 0.158 0.000 1.064 45 V CB -0.400 31.472 31.823 0.082 0.000 0.675 45 V HN 0.570 nan 8.190 nan 0.000 0.461 46 L N -1.405 119.920 121.223 0.171 0.000 2.083 46 L HA -0.193 4.169 4.340 0.036 0.000 0.209 46 L C 2.475 179.448 176.870 0.170 0.000 1.083 46 L CA 1.760 56.690 54.840 0.149 0.000 0.752 46 L CB -0.671 41.460 42.059 0.119 0.000 0.899 46 L HN 0.350 nan 8.230 nan 0.000 0.433 47 Y N 0.094 120.452 120.300 0.097 0.000 2.200 47 Y HA -0.314 4.256 4.550 0.034 0.000 0.290 47 Y C 2.441 178.392 175.900 0.086 0.000 1.137 47 Y CA 1.267 59.417 58.100 0.083 0.000 1.163 47 Y CB -0.427 38.083 38.460 0.083 0.000 0.988 47 Y HN 0.116 nan 8.280 nan 0.000 0.518 48 F N 0.883 120.814 119.950 -0.033 0.000 2.095 48 F HA -0.250 4.297 4.527 0.033 0.000 0.298 48 F C 2.301 177.977 175.800 -0.206 0.000 1.104 48 F CA 2.106 60.023 58.000 -0.138 0.000 1.232 48 F CB -0.442 38.529 39.000 -0.047 0.000 0.987 48 F HN -0.104 nan 8.300 nan 0.000 0.475 49 R N 0.248 120.725 120.500 -0.038 0.000 2.081 49 R HA -0.152 4.210 4.340 0.036 0.000 0.235 49 R C 2.183 178.303 176.300 -0.301 0.000 1.131 49 R CA 1.888 57.887 56.100 -0.167 0.000 0.960 49 R CB -0.555 29.762 30.300 0.028 0.000 0.856 49 R HN 0.454 nan 8.270 nan 0.000 0.436 50 E N 0.511 120.561 120.200 -0.249 0.000 2.047 50 E HA -0.181 4.191 4.350 0.036 0.000 0.191 50 E C 1.938 178.298 176.600 -0.401 0.000 0.987 50 E CA 0.863 57.115 56.400 -0.246 0.000 0.799 50 E CB -0.075 29.552 29.700 -0.122 0.000 0.752 50 E HN 0.092 nan 8.360 nan 0.000 0.449 51 L N 1.146 122.016 121.223 -0.588 0.000 2.056 51 L HA -0.131 4.230 4.340 0.036 0.000 0.207 51 L C 2.026 178.484 176.870 -0.688 0.000 1.078 51 L CA 1.403 55.855 54.840 -0.647 0.000 0.749 51 L CB -0.374 41.248 42.059 -0.729 0.000 0.901 51 L HN 0.145 nan 8.230 nan 0.000 0.433 52 L N -0.632 120.154 121.223 -0.729 0.000 1.989 52 L HA -0.250 4.112 4.340 0.036 0.000 0.211 52 L C 2.614 179.103 176.870 -0.635 0.000 1.071 52 L CA 1.625 56.024 54.840 -0.735 0.000 0.749 52 L CB -0.718 40.804 42.059 -0.896 0.000 0.890 52 L HN 0.438 nan 8.230 nan 0.000 0.431 53 A N -0.337 122.173 122.820 -0.516 0.000 1.933 53 A HA -0.146 4.195 4.320 0.036 0.000 0.218 53 A C 2.288 179.627 177.584 -0.408 0.000 1.175 53 A CA 1.735 53.529 52.037 -0.405 0.000 0.628 53 A CB -1.134 17.701 19.000 -0.274 0.000 0.814 53 A HN 0.514 nan 8.150 nan 0.000 0.444 54 G N -0.714 107.774 108.800 -0.520 0.000 2.404 54 G HA2 -0.063 3.919 3.960 0.036 0.000 0.215 54 G HA3 -0.063 3.919 3.960 0.036 0.000 0.215 54 G C 1.508 175.943 174.900 -0.776 0.000 1.174 54 G CA 1.139 45.856 45.100 -0.638 0.000 0.780 54 G HN 0.298 nan 8.290 nan 0.000 0.537 55 V N 1.632 121.004 119.914 -0.902 0.000 2.343 55 V HA -0.126 4.015 4.120 0.036 0.000 0.247 55 V C 3.337 179.272 176.094 -0.265 0.000 1.051 55 V CA 2.005 64.007 62.300 -0.496 0.000 1.036 55 V CB -0.808 30.782 31.823 -0.387 0.000 0.654 55 V HN 0.466 nan 8.190 nan 0.000 0.451 56 A N 0.807 123.362 122.820 -0.441 0.000 1.902 56 A HA -0.243 4.098 4.320 0.036 0.000 0.217 56 A C 2.482 179.987 177.584 -0.130 0.000 1.181 56 A CA 2.596 54.360 52.037 -0.456 0.000 0.623 56 A CB -1.006 17.474 19.000 -0.866 0.000 0.818 56 A HN 0.648 nan 8.150 nan 0.000 0.443 57 T N -2.407 112.060 114.554 -0.145 0.000 2.867 57 T HA -0.054 4.318 4.350 0.036 0.000 0.268 57 T C 1.134 175.856 174.700 0.036 0.000 1.057 57 T CA 1.313 63.387 62.100 -0.043 0.000 1.136 57 T CB -0.306 68.529 68.868 -0.056 0.000 0.874 57 T HN 0.418 nan 8.240 nan 0.000 0.466 58 N N 0.829 119.570 118.700 0.068 0.000 2.273 58 N HA 0.155 4.916 4.740 0.036 0.000 0.231 58 N C 0.889 176.533 175.510 0.223 0.000 1.134 58 N CA 0.143 53.300 53.050 0.179 0.000 0.856 58 N CB 0.484 39.147 38.487 0.293 0.000 1.068 58 N HN 0.443 nan 8.380 nan 0.000 0.510 59 T N 0.678 115.335 114.554 0.172 0.000 2.652 59 T HA -0.175 4.197 4.350 0.036 0.000 0.267 59 T C 2.128 176.915 174.700 0.144 0.000 1.039 59 T CA 1.632 63.838 62.100 0.176 0.000 1.153 59 T CB -0.099 68.903 68.868 0.223 0.000 0.863 59 T HN 0.320 nan 8.240 nan 0.000 0.428 60 A N 0.665 123.568 122.820 0.139 0.000 1.908 60 A HA -0.117 4.224 4.320 0.036 0.000 0.218 60 A C 2.132 179.798 177.584 0.137 0.000 1.181 60 A CA 1.836 53.940 52.037 0.112 0.000 0.627 60 A CB -1.172 17.888 19.000 0.100 0.000 0.818 60 A HN 0.662 nan 8.150 nan 0.000 0.445 61 Y N 0.481 120.817 120.300 0.059 0.000 2.145 61 Y HA -0.196 4.377 4.550 0.037 0.000 0.286 61 Y C 1.953 177.897 175.900 0.072 0.000 1.145 61 Y CA 2.023 60.160 58.100 0.061 0.000 1.148 61 Y CB -0.247 38.252 38.460 0.065 0.000 0.981 61 Y HN 0.219 nan 8.280 nan 0.000 0.507 62 L N -0.028 121.184 121.223 -0.019 0.000 2.056 62 L HA -0.204 4.157 4.340 0.036 0.000 0.207 62 L C 2.021 178.849 176.870 -0.071 0.000 1.078 62 L CA 1.428 56.203 54.840 -0.108 0.000 0.749 62 L CB -0.600 41.507 42.059 0.078 0.000 0.901 62 L HN 0.205 nan 8.230 nan 0.000 0.433 63 D N 0.161 120.559 120.400 -0.003 0.000 2.178 63 D HA -0.116 4.546 4.640 0.036 0.000 0.202 63 D C 2.154 178.448 176.300 -0.011 0.000 0.974 63 D CA 1.358 55.363 54.000 0.009 0.000 0.841 63 D CB -0.312 40.502 40.800 0.022 0.000 0.953 63 D HN 0.327 nan 8.370 nan 0.000 0.478 64 G N 0.845 109.625 108.800 -0.034 0.000 2.418 64 G HA2 -0.207 3.775 3.960 0.036 0.000 0.217 64 G HA3 -0.207 3.775 3.960 0.036 0.000 0.217 64 G C 1.753 176.610 174.900 -0.072 0.000 1.158 64 G CA 0.311 45.385 45.100 -0.043 0.000 0.771 64 G HN 0.259 nan 8.290 nan 0.000 0.545 65 L N -0.435 120.702 121.223 -0.143 0.000 2.046 65 L HA -0.006 4.355 4.340 0.036 0.000 0.208 65 L C 2.922 179.830 176.870 0.063 0.000 1.077 65 L CA 1.142 55.926 54.840 -0.092 0.000 0.747 65 L CB -0.298 41.639 42.059 -0.202 0.000 0.896 65 L HN 0.255 nan 8.230 nan 0.000 0.432 66 M N -0.319 119.318 119.600 0.061 0.000 2.254 66 M HA -0.197 4.304 4.480 0.036 0.000 0.265 66 M C 2.348 178.741 176.300 0.154 0.000 1.066 66 M CA 1.419 56.819 55.300 0.166 0.000 1.123 66 M CB -0.008 32.654 32.600 0.104 0.000 1.388 66 M HN 0.098 nan 8.290 nan 0.000 0.425 67 K N 0.400 120.826 120.400 0.043 0.000 2.059 67 K HA -0.193 4.148 4.320 0.036 0.000 0.212 67 K C -1.058 175.516 176.600 -0.043 0.000 1.050 67 K CA 1.932 58.224 56.287 0.009 0.000 0.927 67 K CB -1.056 31.435 32.500 -0.015 0.000 0.714 67 K HN 0.227 nan 8.250 nan 0.000 0.447 68 P HA -0.150 nan 4.420 nan 0.000 0.218 68 P C 0.397 177.519 177.300 -0.297 0.000 1.148 68 P CA 1.294 64.211 63.100 -0.304 0.000 0.822 68 P CB -0.069 31.320 31.700 -0.518 0.000 0.784 69 Y N -1.409 118.901 120.300 0.016 0.000 2.583 69 Y HA 0.071 4.643 4.550 0.036 0.000 0.293 69 Y C 1.806 177.772 175.900 0.110 0.000 1.157 69 Y CA 0.491 58.605 58.100 0.023 0.000 1.315 69 Y CB -0.830 37.607 38.460 -0.038 0.000 1.021 69 Y HN -0.065 nan 8.280 nan 0.000 0.536 70 L N -0.822 120.522 121.223 0.202 0.000 2.693 70 L HA 0.080 4.442 4.340 0.036 0.000 0.235 70 L C 2.089 179.023 176.870 0.106 0.000 1.127 70 L CA 0.459 55.420 54.840 0.201 0.000 0.914 70 L CB -0.258 41.896 42.059 0.159 0.000 1.193 70 L HN 0.168 nan 8.230 nan 0.000 0.502 71 S N 0.124 115.864 115.700 0.067 0.000 2.419 71 S HA -0.216 4.276 4.470 0.036 0.000 0.233 71 S C 2.016 176.638 174.600 0.036 0.000 1.016 71 S CA 0.931 59.149 58.200 0.029 0.000 0.974 71 S CB -0.190 63.008 63.200 -0.002 0.000 0.786 71 S HN 0.350 nan 8.310 nan 0.000 0.492 72 R N 0.388 120.926 120.500 0.062 0.000 2.276 72 R HA 0.405 4.766 4.340 0.036 0.000 0.196 72 R C 0.125 176.450 176.300 0.041 0.000 0.961 72 R CA -0.060 56.072 56.100 0.054 0.000 1.024 72 R CB -0.289 30.055 30.300 0.073 0.000 0.940 72 R HN 0.426 nan 8.270 nan 0.000 0.480 73 L N 1.441 122.687 121.223 0.038 0.000 2.455 73 L HA 0.010 4.372 4.340 0.036 0.000 0.272 73 L C 1.070 177.932 176.870 -0.013 0.000 1.174 73 L CA 0.018 54.854 54.840 -0.007 0.000 0.869 73 L CB 0.661 42.697 42.059 -0.038 0.000 1.130 73 L HN 0.242 nan 8.230 nan 0.000 0.474 74 L N 2.151 123.361 121.223 -0.022 0.000 2.341 74 L HA 0.075 4.436 4.340 0.036 0.000 0.214 74 L C 0.776 177.631 176.870 -0.026 0.000 1.115 74 L CA 0.759 55.587 54.840 -0.019 0.000 0.820 74 L CB 0.030 42.080 42.059 -0.016 0.000 0.944 74 L HN 0.682 nan 8.230 nan 0.000 0.452 75 E N -0.044 120.131 120.200 -0.041 0.000 2.244 75 E HA 0.205 4.576 4.350 0.036 0.000 0.266 75 E C -0.606 175.964 176.600 -0.050 0.000 0.914 75 E CA -0.715 55.659 56.400 -0.043 0.000 0.794 75 E CB 1.481 31.150 29.700 -0.051 0.000 1.210 75 E HN 0.119 nan 8.360 nan 0.000 0.414 76 E N 1.621 121.796 120.200 -0.041 0.000 2.442 76 E HA 0.000 4.372 4.350 0.036 0.000 0.262 76 E C -0.318 176.250 176.600 -0.055 0.000 1.004 76 E CA -0.518 55.859 56.400 -0.039 0.000 0.928 76 E CB 0.480 30.161 29.700 -0.033 0.000 0.937 76 E HN 0.208 nan 8.360 nan 0.000 0.446 77 L N 3.639 124.832 121.223 -0.050 0.000 2.578 77 L HA 0.114 4.475 4.340 0.036 0.000 0.279 77 L C 0.715 177.564 176.870 -0.034 0.000 1.227 77 L CA 1.086 55.890 54.840 -0.061 0.000 0.900 77 L CB 0.195 42.253 42.059 -0.003 0.000 1.144 77 L HN 0.746 nan 8.230 nan 0.000 0.496 78 G N 3.795 112.572 108.800 -0.038 0.000 2.559 78 G HA2 0.053 4.035 3.960 0.036 0.000 0.235 78 G HA3 0.053 4.035 3.960 0.036 0.000 0.235 78 G C 0.461 175.392 174.900 0.051 0.000 1.266 78 G CA -0.418 44.689 45.100 0.012 0.000 0.847 78 G HN 0.790 nan 8.290 nan 0.000 0.583 79 Q N 0.828 120.678 119.800 0.084 0.000 2.084 79 Q HA -0.114 4.247 4.340 0.036 0.000 0.202 79 Q C 2.950 179.068 176.000 0.197 0.000 0.978 79 Q CA 0.912 56.772 55.803 0.095 0.000 0.844 79 Q CB -0.641 28.124 28.738 0.045 0.000 0.898 79 Q HN 0.441 nan 8.270 nan 0.000 0.426 80 V N 1.287 121.350 119.914 0.248 0.000 2.343 80 V HA -0.243 3.899 4.120 0.036 0.000 0.247 80 V C 2.008 178.186 176.094 0.141 0.000 1.051 80 V CA 1.931 64.347 62.300 0.194 0.000 1.036 80 V CB -0.446 31.465 31.823 0.146 0.000 0.654 80 V HN 0.287 nan 8.190 nan 0.000 0.451 81 E N 0.106 120.385 120.200 0.132 0.000 2.110 81 E HA -0.225 4.146 4.350 0.036 0.000 0.193 81 E C 2.162 178.840 176.600 0.131 0.000 0.988 81 E CA 1.305 57.789 56.400 0.142 0.000 0.804 81 E CB -0.304 29.479 29.700 0.139 0.000 0.745 81 E HN 0.565 nan 8.360 nan 0.000 0.458 82 K N 0.387 120.849 120.400 0.104 0.000 2.026 82 K HA -0.109 4.232 4.320 0.036 0.000 0.208 82 K C 2.068 178.716 176.600 0.081 0.000 1.048 82 K CA 1.309 57.647 56.287 0.085 0.000 0.929 82 K CB -0.158 32.370 32.500 0.048 0.000 0.713 82 K HN 0.145 nan 8.250 nan 0.000 0.439 83 A N 0.577 123.449 122.820 0.085 0.000 1.877 83 A HA -0.106 4.235 4.320 0.036 0.000 0.216 83 A C 2.253 179.873 177.584 0.059 0.000 1.186 83 A CA 1.662 53.743 52.037 0.073 0.000 0.620 83 A CB -0.698 18.354 19.000 0.086 0.000 0.822 83 A HN 0.177 nan 8.150 nan 0.000 0.443 84 V N 0.023 119.979 119.914 0.071 0.000 2.295 84 V HA -0.254 3.887 4.120 0.036 0.000 0.246 84 V C 2.569 178.704 176.094 0.067 0.000 1.049 84 V CA 2.021 64.363 62.300 0.071 0.000 1.024 84 V CB -0.704 31.178 31.823 0.099 0.000 0.648 84 V HN 0.562 nan 8.190 nan 0.000 0.447 85 L N -0.857 120.412 121.223 0.076 0.000 2.093 85 L HA -0.127 4.234 4.340 0.036 0.000 0.208 85 L C 2.756 179.660 176.870 0.057 0.000 1.085 85 L CA 1.387 56.261 54.840 0.057 0.000 0.755 85 L CB -0.519 41.584 42.059 0.073 0.000 0.904 85 L HN 0.224 nan 8.230 nan 0.000 0.435 86 R N 0.125 120.666 120.500 0.068 0.000 2.083 86 R HA -0.167 4.194 4.340 0.036 0.000 0.237 86 R C 2.271 178.630 176.300 0.097 0.000 1.137 86 R CA 1.545 57.691 56.100 0.078 0.000 0.951 86 R CB -0.422 29.923 30.300 0.076 0.000 0.851 86 R HN 0.296 nan 8.270 nan 0.000 0.434 87 I N 0.337 120.949 120.570 0.070 0.000 2.179 87 I HA -0.264 3.927 4.170 0.036 0.000 0.242 87 I C 2.593 178.788 176.117 0.130 0.000 1.088 87 I CA 1.247 62.599 61.300 0.087 0.000 1.357 87 I CB -0.373 37.651 38.000 0.041 0.000 1.051 87 I HN 0.227 nan 8.210 nan 0.000 0.409 88 A N 0.889 123.756 122.820 0.079 0.000 1.877 88 A HA -0.156 4.186 4.320 0.036 0.000 0.216 88 A C 2.279 179.885 177.584 0.038 0.000 1.186 88 A CA 1.414 53.477 52.037 0.044 0.000 0.620 88 A CB -0.863 18.137 19.000 0.000 0.000 0.822 88 A HN 0.377 nan 8.150 nan 0.000 0.443 89 L N -2.215 119.036 121.223 0.046 0.000 2.093 89 L HA -0.178 4.183 4.340 0.036 0.000 0.208 89 L C 2.583 179.509 176.870 0.092 0.000 1.085 89 L CA 1.669 56.532 54.840 0.038 0.000 0.755 89 L CB -0.640 41.426 42.059 0.012 0.000 0.904 89 L HN 0.594 nan 8.230 nan 0.000 0.435 90 Y N 1.141 121.468 120.300 0.045 0.000 2.145 90 Y HA -0.265 4.306 4.550 0.034 0.000 0.286 90 Y C 2.505 178.446 175.900 0.067 0.000 1.145 90 Y CA 1.777 59.920 58.100 0.071 0.000 1.148 90 Y CB -0.089 38.389 38.460 0.030 0.000 0.981 90 Y HN 0.162 nan 8.280 nan 0.000 0.507 91 E N 0.067 120.304 120.200 0.061 0.000 2.077 91 E HA -0.209 4.163 4.350 0.036 0.000 0.193 91 E C 2.218 178.792 176.600 -0.044 0.000 0.989 91 E CA 1.471 57.880 56.400 0.014 0.000 0.800 91 E CB -0.304 29.474 29.700 0.130 0.000 0.746 91 E HN 0.493 nan 8.360 nan 0.000 0.452 92 L N 0.884 122.095 121.223 -0.020 0.000 2.083 92 L HA -0.181 4.181 4.340 0.036 0.000 0.209 92 L C 2.640 179.508 176.870 -0.003 0.000 1.083 92 L CA 1.463 56.301 54.840 -0.002 0.000 0.752 92 L CB -0.331 41.723 42.059 -0.009 0.000 0.899 92 L HN 0.192 nan 8.230 nan 0.000 0.433 93 S N -1.908 113.770 115.700 -0.036 0.000 2.486 93 S HA 0.047 4.538 4.470 0.036 0.000 0.220 93 S C 1.666 176.194 174.600 -0.119 0.000 1.011 93 S CA 0.057 58.252 58.200 -0.008 0.000 0.921 93 S CB 0.245 63.536 63.200 0.151 0.000 0.785 93 S HN 0.260 nan 8.310 nan 0.000 0.517 94 K N 0.002 120.220 120.400 -0.303 0.000 2.538 94 K HA 0.300 4.641 4.320 0.036 0.000 0.215 94 K C -0.097 176.356 176.600 -0.246 0.000 1.345 94 K CA 0.045 56.114 56.287 -0.362 0.000 0.985 94 K CB 0.628 32.690 32.500 -0.730 0.000 1.116 94 K HN 0.120 nan 8.250 nan 0.000 0.582 95 R N 1.328 121.712 120.500 -0.193 0.000 3.057 95 R HA 0.305 4.666 4.340 0.036 0.000 0.291 95 R C 0.438 176.744 176.300 0.010 0.000 1.394 95 R CA -0.136 55.951 56.100 -0.021 0.000 1.630 95 R CB 0.321 30.692 30.300 0.117 0.000 1.268 95 R HN -0.100 nan 8.270 nan 0.000 0.621 96 S N 1.294 116.992 115.700 -0.002 0.000 2.507 96 S HA -0.123 4.368 4.470 0.036 0.000 0.235 96 S C 1.353 175.966 174.600 0.020 0.000 0.988 96 S CA 1.175 59.386 58.200 0.017 0.000 0.944 96 S CB 0.034 63.242 63.200 0.013 0.000 0.762 96 S HN 0.545 nan 8.310 nan 0.000 0.526 97 D N 1.077 121.488 120.400 0.020 0.000 2.311 97 D HA -0.089 4.572 4.640 0.036 0.000 0.212 97 D C 0.393 176.687 176.300 -0.010 0.000 0.972 97 D CA 0.450 54.455 54.000 0.007 0.000 0.887 97 D CB -0.349 40.457 40.800 0.010 0.000 0.915 97 D HN 0.188 nan 8.370 nan 0.000 0.497 98 V N 2.175 122.091 119.914 0.004 0.000 2.383 98 V HA 0.230 4.371 4.120 0.036 0.000 0.275 98 V C -2.126 173.983 176.094 0.025 0.000 1.036 98 V CA -1.671 60.625 62.300 -0.006 0.000 0.889 98 V CB 1.274 33.107 31.823 0.017 0.000 0.985 98 V HN -0.071 nan 8.190 nan 0.000 0.459 99 P HA -0.005 nan 4.420 nan 0.000 0.266 99 P C 0.451 177.812 177.300 0.101 0.000 1.195 99 P CA 0.174 63.312 63.100 0.064 0.000 0.768 99 P CB 0.424 32.153 31.700 0.047 0.000 0.838 100 Y N 4.245 124.542 120.300 -0.005 0.000 2.069 100 Y HA -0.347 4.227 4.550 0.039 0.000 0.278 100 Y C 1.879 177.778 175.900 -0.002 0.000 1.175 100 Y CA 1.981 60.078 58.100 -0.004 0.000 1.134 100 Y CB -0.229 38.226 38.460 -0.007 0.000 0.965 100 Y HN 0.266 nan 8.280 nan 0.000 0.498 101 K N -0.771 119.721 120.400 0.154 0.000 2.148 101 K HA -0.118 4.223 4.320 0.036 0.000 0.204 101 K C 1.932 178.519 176.600 -0.020 0.000 1.050 101 K CA 1.303 57.614 56.287 0.039 0.000 0.942 101 K CB -0.236 32.325 32.500 0.102 0.000 0.724 101 K HN 0.236 nan 8.250 nan 0.000 0.446 102 V N 1.368 121.282 119.914 0.001 0.000 2.307 102 V HA -0.246 3.896 4.120 0.036 0.000 0.245 102 V C 2.367 178.449 176.094 -0.021 0.000 1.045 102 V CA 2.027 64.325 62.300 -0.005 0.000 1.024 102 V CB -0.669 31.156 31.823 0.003 0.000 0.651 102 V HN 0.335 nan 8.190 nan 0.000 0.449 103 A N -0.057 122.739 122.820 -0.040 0.000 1.908 103 A HA -0.204 4.137 4.320 0.036 0.000 0.218 103 A C 2.185 179.722 177.584 -0.078 0.000 1.181 103 A CA 2.144 54.155 52.037 -0.042 0.000 0.627 103 A CB -0.546 18.418 19.000 -0.059 0.000 0.818 103 A HN 0.522 nan 8.150 nan 0.000 0.445 104 I N -0.757 119.721 120.570 -0.155 0.000 2.193 104 I HA -0.211 3.980 4.170 0.036 0.000 0.240 104 I C 2.429 178.503 176.117 -0.072 0.000 1.084 104 I CA 1.625 62.829 61.300 -0.159 0.000 1.365 104 I CB -0.419 37.422 38.000 -0.265 0.000 1.064 104 I HN 0.403 nan 8.210 nan 0.000 0.410 105 N N 0.730 119.400 118.700 -0.049 0.000 2.166 105 N HA -0.207 4.555 4.740 0.036 0.000 0.186 105 N C 1.797 177.315 175.510 0.013 0.000 1.019 105 N CA 1.344 54.388 53.050 -0.009 0.000 0.856 105 N CB 0.064 38.551 38.487 -0.000 0.000 0.993 105 N HN 0.171 nan 8.380 nan 0.000 0.426 106 E N 0.035 120.245 120.200 0.016 0.000 2.152 106 E HA -0.036 4.335 4.350 0.036 0.000 0.192 106 E C 1.905 178.540 176.600 0.059 0.000 0.983 106 E CA 0.845 57.270 56.400 0.043 0.000 0.818 106 E CB -0.504 29.227 29.700 0.051 0.000 0.758 106 E HN 0.487 nan 8.360 nan 0.000 0.467 107 A N 1.335 124.180 122.820 0.041 0.000 1.902 107 A HA -0.162 4.179 4.320 0.036 0.000 0.217 107 A C 2.331 179.959 177.584 0.073 0.000 1.181 107 A CA 1.190 53.258 52.037 0.053 0.000 0.623 107 A CB -0.674 18.336 19.000 0.017 0.000 0.818 107 A HN 0.179 nan 8.150 nan 0.000 0.443 108 I N -0.431 120.174 120.570 0.058 0.000 2.226 108 I HA -0.212 3.980 4.170 0.036 0.000 0.245 108 I C 2.445 178.626 176.117 0.106 0.000 1.100 108 I CA 1.238 62.595 61.300 0.094 0.000 1.374 108 I CB -0.343 37.703 38.000 0.078 0.000 1.057 108 I HN 0.294 nan 8.210 nan 0.000 0.413 109 E N 0.776 121.019 120.200 0.072 0.000 2.110 109 E HA -0.163 4.208 4.350 0.036 0.000 0.193 109 E C 2.359 179.007 176.600 0.080 0.000 0.988 109 E CA 1.161 57.590 56.400 0.049 0.000 0.804 109 E CB -0.290 29.433 29.700 0.038 0.000 0.745 109 E HN 0.503 nan 8.360 nan 0.000 0.458 110 L N 0.489 121.794 121.223 0.137 0.000 2.046 110 L HA -0.140 4.221 4.340 0.036 0.000 0.208 110 L C 2.552 179.579 176.870 0.262 0.000 1.077 110 L CA 1.147 56.135 54.840 0.247 0.000 0.747 110 L CB -0.512 41.687 42.059 0.234 0.000 0.896 110 L HN 0.051 nan 8.230 nan 0.000 0.432 111 A N 0.111 123.045 122.820 0.191 0.000 1.933 111 A HA -0.204 4.137 4.320 0.036 0.000 0.218 111 A C 2.325 180.000 177.584 0.152 0.000 1.175 111 A CA 1.562 53.715 52.037 0.194 0.000 0.628 111 A CB -0.314 18.806 19.000 0.200 0.000 0.814 111 A HN 0.325 nan 8.150 nan 0.000 0.444 112 K N 0.343 120.790 120.400 0.077 0.000 2.026 112 K HA -0.145 4.196 4.320 0.036 0.000 0.208 112 K C 2.431 178.987 176.600 -0.074 0.000 1.048 112 K CA 1.823 58.066 56.287 -0.075 0.000 0.929 112 K CB -0.268 32.113 32.500 -0.198 0.000 0.713 112 K HN 0.669 nan 8.250 nan 0.000 0.439 113 S N 0.043 115.695 115.700 -0.080 0.000 2.395 113 S HA -0.039 4.453 4.470 0.036 0.000 0.225 113 S C 1.659 176.044 174.600 -0.358 0.000 1.027 113 S CA 0.657 58.705 58.200 -0.254 0.000 0.965 113 S CB -0.212 62.772 63.200 -0.360 0.000 0.812 113 S HN 0.187 nan 8.310 nan 0.000 0.482 114 F N 1.186 121.138 119.950 0.003 0.000 2.724 114 F HA 0.486 5.034 4.527 0.035 0.000 0.306 114 F C 2.247 178.049 175.800 0.003 0.000 1.100 114 F CA -0.020 57.976 58.000 -0.006 0.000 1.255 114 F CB 0.234 39.230 39.000 -0.007 0.000 1.072 114 F HN 0.382 nan 8.300 nan 0.000 0.589 115 G N -0.230 108.675 108.800 0.176 0.000 2.833 115 G HA2 0.504 4.485 3.960 0.036 0.000 0.210 115 G HA3 0.504 4.485 3.960 0.036 0.000 0.210 115 G C 0.267 175.228 174.900 0.102 0.000 1.139 115 G CA 0.543 45.731 45.100 0.147 0.000 0.771 115 G HN 0.462 nan 8.290 nan 0.000 0.535 116 A N -0.708 122.160 122.820 0.081 0.000 2.437 116 A HA -0.013 4.328 4.320 0.036 0.000 0.686 116 A C 0.724 178.360 177.584 0.087 0.000 0.142 116 A CA 0.610 52.685 52.037 0.064 0.000 0.033 116 A CB -1.160 17.873 19.000 0.055 0.000 3.970 116 A HN 0.234 nan 8.150 nan 0.000 0.548 117 E N -0.670 119.574 120.200 0.072 0.000 2.045 117 E HA -0.265 4.107 4.350 0.036 0.000 0.212 117 E C 0.406 177.105 176.600 0.165 0.000 1.039 117 E CA 2.131 58.586 56.400 0.091 0.000 0.860 117 E CB -0.076 29.661 29.700 0.061 0.000 0.776 117 E HN 0.557 nan 8.360 nan 0.000 0.467 118 D N -0.888 119.589 120.400 0.129 0.000 2.559 118 D HA 0.153 4.814 4.640 0.036 0.000 0.234 118 D C 0.813 177.179 176.300 0.109 0.000 1.226 118 D CA 0.016 54.080 54.000 0.107 0.000 0.830 118 D CB 0.678 41.500 40.800 0.036 0.000 1.028 118 D HN 0.014 nan 8.370 nan 0.000 0.492 119 S N 0.353 116.160 115.700 0.178 0.000 2.383 119 S HA -0.197 4.294 4.470 0.036 0.000 0.229 119 S C 1.911 176.649 174.600 0.230 0.000 1.030 119 S CA 1.050 59.370 58.200 0.200 0.000 1.002 119 S CB -0.330 62.977 63.200 0.179 0.000 0.829 119 S HN 0.576 nan 8.310 nan 0.000 0.467 120 H N 1.616 120.747 119.070 0.102 0.000 2.423 120 H HA 0.117 4.678 4.556 0.008 0.000 0.297 120 H C 1.495 176.862 175.328 0.065 0.000 1.075 120 H CA 1.254 57.348 56.048 0.077 0.000 1.342 120 H CB -0.426 29.366 29.762 0.051 0.000 1.395 120 H HN 0.356 nan 8.280 nan 0.000 0.530 121 K N -0.080 120.026 120.400 -0.492 0.000 2.097 121 K HA -0.070 4.271 4.320 0.036 0.000 0.205 121 K C 2.123 178.675 176.600 -0.080 0.000 1.050 121 K CA 1.158 57.260 56.287 -0.309 0.000 0.938 121 K CB -0.223 32.099 32.500 -0.296 0.000 0.718 121 K HN 0.158 nan 8.250 nan 0.000 0.442 122 F N 1.746 121.635 119.950 -0.102 0.000 2.102 122 F HA -0.210 4.335 4.527 0.029 0.000 0.298 122 F C 1.971 177.745 175.800 -0.043 0.000 1.105 122 F CA 1.112 59.084 58.000 -0.047 0.000 1.239 122 F CB -0.300 38.692 39.000 -0.014 0.000 0.991 122 F HN -0.295 nan 8.300 nan 0.000 0.474 123 V N 0.759 120.665 119.914 -0.014 0.000 2.343 123 V HA -0.346 3.796 4.120 0.036 0.000 0.247 123 V C 2.206 178.189 176.094 -0.185 0.000 1.051 123 V CA 2.220 64.462 62.300 -0.097 0.000 1.036 123 V CB -1.055 30.803 31.823 0.058 0.000 0.654 123 V HN 0.473 nan 8.190 nan 0.000 0.451 124 N N 0.812 119.434 118.700 -0.130 0.000 2.069 124 N HA -0.141 4.621 4.740 0.036 0.000 0.191 124 N C 1.835 177.230 175.510 -0.192 0.000 1.031 124 N CA 1.913 54.884 53.050 -0.132 0.000 0.852 124 N CB -0.575 37.858 38.487 -0.090 0.000 1.018 124 N HN 0.390 nan 8.380 nan 0.000 0.423 125 G N -0.235 108.420 108.800 -0.241 0.000 2.418 125 G HA2 -0.177 3.805 3.960 0.036 0.000 0.217 125 G HA3 -0.177 3.805 3.960 0.036 0.000 0.217 125 G C 1.581 176.266 174.900 -0.359 0.000 1.158 125 G CA 1.022 45.968 45.100 -0.257 0.000 0.771 125 G HN 0.251 nan 8.290 nan 0.000 0.545 126 V N 0.965 120.559 119.914 -0.533 0.000 2.295 126 V HA -0.108 4.034 4.120 0.036 0.000 0.246 126 V C 2.888 178.642 176.094 -0.566 0.000 1.049 126 V CA 1.461 63.380 62.300 -0.635 0.000 1.024 126 V CB -0.409 31.030 31.823 -0.639 0.000 0.648 126 V HN 0.337 nan 8.190 nan 0.000 0.447 127 L N -0.077 120.920 121.223 -0.377 0.000 2.217 127 L HA -0.151 4.210 4.340 0.036 0.000 0.211 127 L C 2.297 179.029 176.870 -0.231 0.000 1.107 127 L CA 1.667 56.334 54.840 -0.289 0.000 0.783 127 L CB -0.650 41.276 42.059 -0.222 0.000 0.919 127 L HN 0.407 nan 8.230 nan 0.000 0.442 128 D N 0.428 120.708 120.400 -0.200 0.000 2.149 128 D HA -0.193 4.468 4.640 0.036 0.000 0.198 128 D C 2.127 178.369 176.300 -0.097 0.000 0.990 128 D CA 1.412 55.343 54.000 -0.114 0.000 0.839 128 D CB 0.248 40.990 40.800 -0.096 0.000 0.948 128 D HN 0.184 nan 8.370 nan 0.000 0.460 129 K N -0.454 119.839 120.400 -0.178 0.000 2.098 129 K HA 0.170 4.512 4.320 0.036 0.000 0.203 129 K C 2.103 178.640 176.600 -0.107 0.000 1.051 129 K CA 0.869 57.086 56.287 -0.115 0.000 0.957 129 K CB 0.059 32.505 32.500 -0.091 0.000 0.738 129 K HN 0.075 nan 8.250 nan 0.000 0.447 130 A N 1.445 124.080 122.820 -0.307 0.000 1.935 130 A HA 0.092 4.433 4.320 0.036 0.000 0.214 130 A C 2.337 179.900 177.584 -0.035 0.000 1.178 130 A CA 1.261 53.200 52.037 -0.164 0.000 0.640 130 A CB -0.481 18.317 19.000 -0.336 0.000 0.825 130 A HN 0.263 nan 8.150 nan 0.000 0.447 131 A N 0.658 123.446 122.820 -0.054 0.000 1.877 131 A HA -0.040 4.301 4.320 0.036 0.000 0.216 131 A C 0.075 177.802 177.584 0.239 0.000 1.186 131 A CA 1.878 53.939 52.037 0.040 0.000 0.620 131 A CB -1.612 17.303 19.000 -0.142 0.000 0.822 131 A HN 0.453 nan 8.150 nan 0.000 0.443 132 P HA -0.039 nan 4.420 nan 0.000 0.223 132 P C 1.429 178.781 177.300 0.088 0.000 1.151 132 P CA 0.842 64.029 63.100 0.145 0.000 0.787 132 P CB -0.115 31.638 31.700 0.089 0.000 0.788 133 V N -0.447 119.520 119.914 0.088 0.000 2.453 133 V HA -0.172 3.969 4.120 0.036 0.000 0.247 133 V C 2.348 178.489 176.094 0.079 0.000 1.048 133 V CA 1.441 63.787 62.300 0.076 0.000 1.049 133 V CB -0.916 30.960 31.823 0.089 0.000 0.672 133 V HN 0.039 nan 8.190 nan 0.000 0.457 134 I N -0.683 119.944 120.570 0.094 0.000 2.286 134 I HA -0.079 4.112 4.170 0.036 0.000 0.245 134 I C 1.166 177.340 176.117 0.094 0.000 1.104 134 I CA 1.251 62.609 61.300 0.095 0.000 1.397 134 I CB -0.051 38.003 38.000 0.089 0.000 1.072 134 I HN 0.148 nan 8.210 nan 0.000 0.417 135 R N 0.671 121.247 120.500 0.127 0.000 2.402 135 R HA 0.237 4.598 4.340 0.036 0.000 0.290 135 R C -2.052 174.244 176.300 -0.006 0.000 1.321 135 R CA -1.417 54.732 56.100 0.082 0.000 1.283 135 R CB 0.849 31.244 30.300 0.158 0.000 1.111 135 R HN -0.005 nan 8.270 nan 0.000 0.578 136 P HA -0.167 nan 4.420 nan 0.000 0.221 136 P C 0.710 177.950 177.300 -0.100 0.000 1.145 136 P CA 1.085 64.160 63.100 -0.042 0.000 0.795 136 P CB 0.222 31.912 31.700 -0.017 0.000 0.775 137 N N -0.059 118.572 118.700 -0.114 0.000 2.494 137 N HA -0.108 4.653 4.740 0.036 0.000 0.182 137 N C 0.271 175.622 175.510 -0.265 0.000 1.076 137 N CA 0.500 53.465 53.050 -0.142 0.000 0.908 137 N CB -0.870 37.562 38.487 -0.093 0.000 0.967 137 N HN 0.033 nan 8.380 nan 0.000 0.449 138 K N -0.569 119.542 120.400 -0.481 0.000 3.071 138 K HA -0.203 4.139 4.320 0.036 0.000 0.265 138 K C -0.647 175.518 176.600 -0.724 0.000 1.060 138 K CA 0.828 56.445 56.287 -1.116 0.000 0.767 138 K CB -1.316 30.687 32.500 -0.828 0.000 1.241 138 K HN 0.499 nan 8.250 nan 0.000 0.486 139 K N 0.000 120.204 120.400 -0.326 0.000 2.780 139 K HA 0.000 4.341 4.320 0.036 0.000 0.191 139 K CA 0.000 56.244 56.287 -0.072 0.000 0.838 139 K CB 0.000 32.463 32.500 -0.062 0.000 1.064 139 K HN 0.000 nan 8.250 nan 0.000 0.543