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 3e6r_1_D DATA FIRST_RESID 1 DATA SEQUENCE SEELLDLFNR QVTQEFTASQ VYLSASIWFD QNDWEGMAAY MLAESAEERE DATA SEQUENCE HGLGFVDFAN KRNIPIELQA VPAPVSCAEW SSPEDVWQSI LELEQANTRS DATA SEQUENCE LLNLAEAAST CHDFAVMAFL NPFHLQQVNE EDKIGSILAK VTDENRTPGL DATA SEQUENCE LRSLDVVSF 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.607 174.600 0.011 0.000 1.055 1 S CA 0.000 58.205 58.200 0.009 0.000 1.107 1 S CB 0.000 63.203 63.200 0.005 0.000 0.593 2 E N 1.571 121.778 120.200 0.010 0.000 2.065 2 E HA -0.230 4.127 4.350 0.011 0.000 0.201 2 E C 1.633 178.245 176.600 0.020 0.000 1.016 2 E CA 2.268 58.675 56.400 0.013 0.000 0.818 2 E CB -0.307 29.399 29.700 0.010 0.000 0.749 2 E HN 0.832 nan 8.360 nan 0.000 0.453 3 E N 0.948 121.159 120.200 0.018 0.000 2.150 3 E HA -0.100 4.257 4.350 0.011 0.000 0.193 3 E C 2.177 178.802 176.600 0.041 0.000 0.985 3 E CA 0.522 56.935 56.400 0.022 0.000 0.814 3 E CB -0.347 29.360 29.700 0.011 0.000 0.752 3 E HN 0.262 nan 8.360 nan 0.000 0.466 4 L N -0.149 121.102 121.223 0.047 0.000 2.005 4 L HA -0.122 4.224 4.340 0.011 0.000 0.207 4 L C 2.213 179.158 176.870 0.124 0.000 1.072 4 L CA 1.297 56.188 54.840 0.085 0.000 0.744 4 L CB -0.233 41.866 42.059 0.066 0.000 0.895 4 L HN 0.217 nan 8.230 nan 0.000 0.433 5 L N -0.198 121.070 121.223 0.076 0.000 2.042 5 L HA -0.252 4.094 4.340 0.011 0.000 0.210 5 L C 2.279 179.211 176.870 0.104 0.000 1.076 5 L CA 1.776 56.662 54.840 0.076 0.000 0.749 5 L CB -1.001 41.072 42.059 0.025 0.000 0.893 5 L HN 0.437 nan 8.230 nan 0.000 0.432 6 D N 0.509 120.952 120.400 0.072 0.000 2.097 6 D HA -0.179 4.467 4.640 0.011 0.000 0.195 6 D C 2.312 178.651 176.300 0.064 0.000 0.989 6 D CA 1.184 55.219 54.000 0.057 0.000 0.827 6 D CB 0.007 40.827 40.800 0.033 0.000 0.966 6 D HN 0.194 nan 8.370 nan 0.000 0.456 7 L N -0.686 120.580 121.223 0.073 0.000 2.141 7 L HA -0.060 4.287 4.340 0.011 0.000 0.209 7 L C 2.198 179.102 176.870 0.057 0.000 1.094 7 L CA 0.531 55.400 54.840 0.048 0.000 0.763 7 L CB -0.422 41.664 42.059 0.046 0.000 0.908 7 L HN 0.141 nan 8.230 nan 0.000 0.437 8 F N 0.894 120.855 119.950 0.018 0.000 2.075 8 F HA -0.234 4.298 4.527 0.010 0.000 0.297 8 F C 2.552 178.355 175.800 0.005 0.000 1.113 8 F CA 1.569 59.601 58.000 0.054 0.000 1.218 8 F CB -0.214 38.846 39.000 0.100 0.000 0.984 8 F HN 0.105 nan 8.300 nan 0.000 0.472 9 N N 0.350 119.200 118.700 0.251 0.000 2.060 9 N HA -0.261 4.485 4.740 0.011 0.000 0.195 9 N C 2.006 177.502 175.510 -0.024 0.000 1.028 9 N CA 1.742 54.857 53.050 0.108 0.000 0.861 9 N CB -0.394 38.145 38.487 0.088 0.000 1.029 9 N HN 0.302 nan 8.380 nan 0.000 0.428 10 R N 0.726 121.199 120.500 -0.044 0.000 2.127 10 R HA -0.074 4.273 4.340 0.011 0.000 0.238 10 R C 2.245 178.417 176.300 -0.212 0.000 1.134 10 R CA 0.980 57.020 56.100 -0.100 0.000 0.975 10 R CB -0.027 30.230 30.300 -0.072 0.000 0.865 10 R HN 0.228 nan 8.270 nan 0.000 0.447 11 Q N 0.032 119.634 119.800 -0.330 0.000 2.096 11 Q HA -0.137 4.209 4.340 0.011 0.000 0.204 11 Q C 2.168 177.779 176.000 -0.647 0.000 0.982 11 Q CA 1.449 56.896 55.803 -0.594 0.000 0.850 11 Q CB -0.330 27.795 28.738 -1.022 0.000 0.901 11 Q HN 0.213 nan 8.270 nan 0.000 0.422 12 V N 0.477 120.060 119.914 -0.552 0.000 2.287 12 V HA -0.275 3.851 4.120 0.011 0.000 0.248 12 V C 2.293 178.027 176.094 -0.601 0.000 1.053 12 V CA 2.229 64.168 62.300 -0.603 0.000 1.027 12 V CB -1.069 30.548 31.823 -0.344 0.000 0.646 12 V HN 0.389 nan 8.190 nan 0.000 0.447 13 T N -0.712 113.664 114.554 -0.296 0.000 2.684 13 T HA -0.305 4.051 4.350 0.011 0.000 0.267 13 T C 1.945 176.573 174.700 -0.121 0.000 1.036 13 T CA 1.956 63.981 62.100 -0.126 0.000 1.148 13 T CB -0.293 68.542 68.868 -0.056 0.000 0.863 13 T HN 0.413 nan 8.240 nan 0.000 0.436 14 Q N 0.955 120.643 119.800 -0.187 0.000 2.084 14 Q HA -0.124 4.222 4.340 0.011 0.000 0.202 14 Q C 2.239 178.158 176.000 -0.135 0.000 0.978 14 Q CA 1.442 57.156 55.803 -0.149 0.000 0.844 14 Q CB -0.244 28.385 28.738 -0.180 0.000 0.898 14 Q HN 0.396 nan 8.270 nan 0.000 0.426 15 E N -0.483 119.561 120.200 -0.260 0.000 2.051 15 E HA -0.154 4.202 4.350 0.011 0.000 0.192 15 E C 1.804 178.436 176.600 0.054 0.000 0.991 15 E CA 1.010 57.307 56.400 -0.172 0.000 0.799 15 E CB -0.383 29.103 29.700 -0.358 0.000 0.748 15 E HN 0.384 nan 8.360 nan 0.000 0.449 16 F N 1.395 121.338 119.950 -0.011 0.000 2.186 16 F HA -0.074 4.460 4.527 0.011 0.000 0.299 16 F C 2.602 178.411 175.800 0.016 0.000 1.090 16 F CA 0.932 58.939 58.000 0.012 0.000 1.307 16 F CB -1.390 37.615 39.000 0.009 0.000 1.019 16 F HN -0.037 nan 8.300 nan 0.000 0.489 17 T N 0.343 115.002 114.554 0.174 0.000 2.684 17 T HA -0.207 4.149 4.350 0.011 0.000 0.267 17 T C 2.324 177.069 174.700 0.076 0.000 1.036 17 T CA 1.604 63.757 62.100 0.088 0.000 1.148 17 T CB -0.699 68.188 68.868 0.032 0.000 0.863 17 T HN 0.263 nan 8.240 nan 0.000 0.436 18 A N 0.957 123.825 122.820 0.081 0.000 1.902 18 A HA -0.109 4.217 4.320 0.011 0.000 0.217 18 A C 2.572 180.278 177.584 0.203 0.000 1.181 18 A CA 2.177 54.267 52.037 0.089 0.000 0.623 18 A CB -1.170 17.906 19.000 0.126 0.000 0.818 18 A HN 0.452 nan 8.150 nan 0.000 0.443 19 S N -1.038 114.807 115.700 0.242 0.000 2.365 19 S HA -0.244 4.232 4.470 0.011 0.000 0.225 19 S C 2.227 176.941 174.600 0.190 0.000 1.039 19 S CA 1.801 60.148 58.200 0.245 0.000 1.033 19 S CB -0.396 62.932 63.200 0.212 0.000 0.887 19 S HN 0.589 nan 8.310 nan 0.000 0.447 20 Q N 0.450 120.330 119.800 0.132 0.000 2.084 20 Q HA -0.050 4.296 4.340 0.011 0.000 0.202 20 Q C 2.460 178.511 176.000 0.086 0.000 0.978 20 Q CA 1.384 57.240 55.803 0.090 0.000 0.844 20 Q CB -0.981 27.792 28.738 0.057 0.000 0.898 20 Q HN 0.532 nan 8.270 nan 0.000 0.426 21 V N 0.255 120.204 119.914 0.060 0.000 2.287 21 V HA -0.289 3.838 4.120 0.011 0.000 0.248 21 V C 2.044 178.169 176.094 0.052 0.000 1.053 21 V CA 1.819 64.134 62.300 0.025 0.000 1.027 21 V CB -0.912 30.877 31.823 -0.057 0.000 0.646 21 V HN 0.301 nan 8.190 nan 0.000 0.447 22 Y N -0.666 119.678 120.300 0.073 0.000 2.151 22 Y HA -0.304 4.252 4.550 0.010 0.000 0.284 22 Y C 2.378 178.319 175.900 0.068 0.000 1.166 22 Y CA 1.823 59.955 58.100 0.053 0.000 1.163 22 Y CB -0.343 38.145 38.460 0.046 0.000 0.974 22 Y HN 0.211 nan 8.280 nan 0.000 0.511 23 L N -0.642 120.721 121.223 0.233 0.000 2.042 23 L HA -0.228 4.118 4.340 0.011 0.000 0.210 23 L C 2.603 179.569 176.870 0.159 0.000 1.076 23 L CA 2.099 57.036 54.840 0.162 0.000 0.749 23 L CB -1.142 40.985 42.059 0.113 0.000 0.893 23 L HN 0.169 nan 8.230 nan 0.000 0.432 24 S N -0.867 114.927 115.700 0.156 0.000 2.370 24 S HA -0.215 4.261 4.470 0.011 0.000 0.226 24 S C 2.154 176.938 174.600 0.307 0.000 1.033 24 S CA 1.379 59.691 58.200 0.186 0.000 1.011 24 S CB -0.503 62.775 63.200 0.130 0.000 0.852 24 S HN 0.669 nan 8.310 nan 0.000 0.457 25 A N 0.609 123.579 122.820 0.250 0.000 1.902 25 A HA -0.061 4.266 4.320 0.011 0.000 0.217 25 A C 2.436 180.042 177.584 0.038 0.000 1.181 25 A CA 2.205 54.209 52.037 -0.055 0.000 0.623 25 A CB -1.504 17.305 19.000 -0.318 0.000 0.818 25 A HN 0.659 nan 8.150 nan 0.000 0.443 26 S N -0.253 115.573 115.700 0.210 0.000 2.374 26 S HA -0.180 4.297 4.470 0.011 0.000 0.227 26 S C 1.906 176.658 174.600 0.253 0.000 1.037 26 S CA 1.682 60.051 58.200 0.282 0.000 1.024 26 S CB -0.590 62.736 63.200 0.210 0.000 0.861 26 S HN 0.475 nan 8.310 nan 0.000 0.456 27 I N -0.477 120.215 120.570 0.204 0.000 2.179 27 I HA -0.133 4.044 4.170 0.011 0.000 0.242 27 I C 2.232 178.461 176.117 0.186 0.000 1.088 27 I CA 1.590 62.991 61.300 0.169 0.000 1.357 27 I CB -0.436 37.648 38.000 0.139 0.000 1.051 27 I HN 0.489 nan 8.210 nan 0.000 0.409 28 W N 1.310 122.640 121.300 0.051 0.000 2.335 28 W HA -0.276 4.391 4.660 0.011 0.000 0.311 28 W C 2.245 178.782 176.519 0.030 0.000 1.213 28 W CA 1.569 58.922 57.345 0.013 0.000 1.274 28 W CB -0.301 29.158 29.460 -0.001 0.000 1.148 28 W HN -0.019 nan 8.180 nan 0.000 0.498 29 F N 0.980 121.169 119.950 0.399 0.000 2.095 29 F HA -0.248 4.285 4.527 0.010 0.000 0.298 29 F C 2.399 178.296 175.800 0.161 0.000 1.104 29 F CA 1.966 60.154 58.000 0.312 0.000 1.232 29 F CB -1.317 37.819 39.000 0.227 0.000 0.987 29 F HN -0.133 nan 8.300 nan 0.000 0.475 30 D N -0.235 120.335 120.400 0.283 0.000 2.097 30 D HA -0.167 4.479 4.640 0.011 0.000 0.195 30 D C 2.217 178.534 176.300 0.028 0.000 0.989 30 D CA 1.132 55.215 54.000 0.140 0.000 0.827 30 D CB -0.404 40.464 40.800 0.113 0.000 0.966 30 D HN 0.384 nan 8.370 nan 0.000 0.456 31 Q N 0.067 119.844 119.800 -0.039 0.000 2.197 31 Q HA -0.083 4.263 4.340 0.011 0.000 0.207 31 Q C 1.090 176.971 176.000 -0.199 0.000 0.984 31 Q CA 0.817 56.541 55.803 -0.130 0.000 0.869 31 Q CB 0.070 28.696 28.738 -0.187 0.000 0.906 31 Q HN 0.269 nan 8.270 nan 0.000 0.426 32 N N 0.187 118.737 118.700 -0.251 0.000 2.214 32 N HA -0.000 4.746 4.740 0.011 0.000 0.214 32 N C -0.972 174.467 175.510 -0.118 0.000 1.132 32 N CA 0.226 53.138 53.050 -0.231 0.000 0.856 32 N CB 0.920 39.078 38.487 -0.548 0.000 1.020 32 N HN 0.090 nan 8.380 nan 0.000 0.509 33 D N -0.281 120.063 120.400 -0.092 0.000 2.739 33 D HA -0.163 4.483 4.640 0.011 0.000 0.240 33 D C -1.145 174.950 176.300 -0.342 0.000 1.114 33 D CA 0.575 54.460 54.000 -0.192 0.000 0.695 33 D CB -1.577 39.070 40.800 -0.255 0.000 1.078 33 D HN 0.423 nan 8.370 nan 0.000 0.434 34 W N 0.431 121.762 121.300 0.052 0.000 2.149 34 W HA 0.378 5.045 4.660 0.011 0.000 0.291 34 W C 1.375 177.885 176.519 -0.015 0.000 0.875 34 W CA -0.637 56.726 57.345 0.030 0.000 1.885 34 W CB 0.472 29.995 29.460 0.105 0.000 2.062 34 W HN -0.181 nan 8.180 nan 0.000 0.391 35 E N 0.528 120.802 120.200 0.123 0.000 2.150 35 E HA -0.101 4.255 4.350 0.011 0.000 0.193 35 E C 2.349 179.007 176.600 0.098 0.000 0.985 35 E CA 1.685 58.144 56.400 0.099 0.000 0.814 35 E CB -0.194 29.541 29.700 0.058 0.000 0.752 35 E HN 0.493 nan 8.360 nan 0.000 0.466 36 G N 0.204 109.068 108.800 0.106 0.000 2.404 36 G HA2 -0.260 3.706 3.960 0.011 0.000 0.215 36 G HA3 -0.260 3.706 3.960 0.011 0.000 0.215 36 G C 1.534 176.429 174.900 -0.008 0.000 1.174 36 G CA 0.899 46.093 45.100 0.156 0.000 0.780 36 G HN 0.161 nan 8.290 nan 0.000 0.537 37 M N 0.820 120.192 119.600 -0.381 0.000 2.175 37 M HA 0.077 4.563 4.480 0.011 0.000 0.264 37 M C 3.041 179.095 176.300 -0.410 0.000 1.063 37 M CA 1.174 55.953 55.300 -0.870 0.000 1.119 37 M CB -0.218 31.400 32.600 -1.637 0.000 1.377 37 M HN 0.295 nan 8.290 nan 0.000 0.415 38 A N 0.798 123.556 122.820 -0.104 0.000 1.892 38 A HA -0.160 4.166 4.320 0.011 0.000 0.218 38 A C 2.407 180.086 177.584 0.157 0.000 1.188 38 A CA 2.240 54.389 52.037 0.188 0.000 0.631 38 A CB -1.106 18.034 19.000 0.234 0.000 0.822 38 A HN 0.503 nan 8.150 nan 0.000 0.447 39 A N -1.787 121.112 122.820 0.132 0.000 1.908 39 A HA -0.150 4.176 4.320 0.011 0.000 0.218 39 A C 2.153 179.830 177.584 0.155 0.000 1.181 39 A CA 1.710 53.826 52.037 0.132 0.000 0.627 39 A CB -0.862 18.217 19.000 0.132 0.000 0.818 39 A HN 0.755 nan 8.150 nan 0.000 0.445 40 Y N -0.137 120.221 120.300 0.095 0.000 2.128 40 Y HA -0.261 4.295 4.550 0.010 0.000 0.284 40 Y C 2.388 178.322 175.900 0.057 0.000 1.154 40 Y CA 2.217 60.400 58.100 0.138 0.000 1.149 40 Y CB -0.133 38.507 38.460 0.299 0.000 0.976 40 Y HN 0.222 nan 8.280 nan 0.000 0.505 41 M N -0.884 118.883 119.600 0.278 0.000 2.229 41 M HA -0.160 4.327 4.480 0.011 0.000 0.264 41 M C 2.164 178.511 176.300 0.078 0.000 1.063 41 M CA 1.174 56.605 55.300 0.218 0.000 1.114 41 M CB -1.235 31.544 32.600 0.298 0.000 1.387 41 M HN 0.414 nan 8.290 nan 0.000 0.420 42 L N 0.556 121.824 121.223 0.074 0.000 2.056 42 L HA -0.027 4.319 4.340 0.011 0.000 0.207 42 L C 2.542 179.382 176.870 -0.050 0.000 1.078 42 L CA 1.816 56.677 54.840 0.035 0.000 0.749 42 L CB -0.910 41.183 42.059 0.056 0.000 0.901 42 L HN 0.244 nan 8.230 nan 0.000 0.433 43 A N -1.139 121.621 122.820 -0.101 0.000 1.877 43 A HA -0.167 4.159 4.320 0.011 0.000 0.216 43 A C 2.177 179.597 177.584 -0.274 0.000 1.186 43 A CA 1.507 53.443 52.037 -0.169 0.000 0.620 43 A CB -0.520 18.366 19.000 -0.190 0.000 0.822 43 A HN 0.424 nan 8.150 nan 0.000 0.443 44 E N -0.077 119.860 120.200 -0.439 0.000 2.077 44 E HA -0.146 4.211 4.350 0.011 0.000 0.193 44 E C 2.350 178.629 176.600 -0.536 0.000 0.989 44 E CA 1.245 57.239 56.400 -0.677 0.000 0.800 44 E CB -0.635 28.279 29.700 -1.311 0.000 0.746 44 E HN 0.544 nan 8.360 nan 0.000 0.452 45 S N 0.314 115.832 115.700 -0.303 0.000 2.365 45 S HA -0.225 4.251 4.470 0.011 0.000 0.225 45 S C 2.041 176.620 174.600 -0.035 0.000 1.039 45 S CA 1.706 59.892 58.200 -0.025 0.000 1.033 45 S CB -0.154 63.088 63.200 0.070 0.000 0.887 45 S HN 0.330 nan 8.310 nan 0.000 0.447 46 A N 0.892 123.668 122.820 -0.074 0.000 1.902 46 A HA -0.117 4.209 4.320 0.011 0.000 0.217 46 A C 2.137 179.665 177.584 -0.092 0.000 1.181 46 A CA 1.791 53.793 52.037 -0.058 0.000 0.623 46 A CB -0.884 18.082 19.000 -0.056 0.000 0.818 46 A HN 0.751 nan 8.150 nan 0.000 0.443 47 E N -0.423 119.670 120.200 -0.179 0.000 2.051 47 E HA -0.210 4.146 4.350 0.011 0.000 0.192 47 E C 1.865 178.189 176.600 -0.460 0.000 0.991 47 E CA 1.180 57.397 56.400 -0.305 0.000 0.799 47 E CB -0.116 29.391 29.700 -0.321 0.000 0.748 47 E HN 0.538 nan 8.360 nan 0.000 0.449 48 E N 0.491 120.538 120.200 -0.254 0.000 2.097 48 E HA -0.247 4.109 4.350 0.011 0.000 0.196 48 E C 2.129 178.785 176.600 0.092 0.000 1.000 48 E CA 1.050 57.424 56.400 -0.044 0.000 0.804 48 E CB -0.364 29.423 29.700 0.146 0.000 0.740 48 E HN 0.254 nan 8.360 nan 0.000 0.454 49 R N 0.850 121.426 120.500 0.128 0.000 2.081 49 R HA -0.140 4.206 4.340 0.011 0.000 0.235 49 R C 2.091 178.551 176.300 0.267 0.000 1.131 49 R CA 1.308 57.573 56.100 0.275 0.000 0.960 49 R CB 0.080 30.460 30.300 0.134 0.000 0.856 49 R HN -0.005 nan 8.270 nan 0.000 0.436 50 E N 0.149 120.415 120.200 0.111 0.000 2.085 50 E HA -0.218 4.138 4.350 0.011 0.000 0.194 50 E C 1.917 178.700 176.600 0.306 0.000 0.994 50 E CA 1.613 58.105 56.400 0.154 0.000 0.801 50 E CB -0.423 29.317 29.700 0.067 0.000 0.743 50 E HN 0.679 nan 8.360 nan 0.000 0.453 51 H N -0.572 118.655 119.070 0.260 0.000 2.353 51 H HA -0.068 4.495 4.556 0.011 0.000 0.300 51 H C 2.196 177.686 175.328 0.271 0.000 1.090 51 H CA 0.658 56.910 56.048 0.339 0.000 1.327 51 H CB -0.111 29.826 29.762 0.292 0.000 1.383 51 H HN 0.251 nan 8.280 nan 0.000 0.508 52 G N 0.933 109.870 108.800 0.227 0.000 2.418 52 G HA2 -0.211 3.755 3.960 0.011 0.000 0.217 52 G HA3 -0.211 3.755 3.960 0.011 0.000 0.217 52 G C 1.647 176.648 174.900 0.168 0.000 1.158 52 G CA 0.685 45.724 45.100 -0.101 0.000 0.771 52 G HN 0.220 nan 8.290 nan 0.000 0.545 53 L N 0.754 122.200 121.223 0.371 0.000 2.083 53 L HA 0.006 4.352 4.340 0.011 0.000 0.209 53 L C 3.140 180.210 176.870 0.332 0.000 1.083 53 L CA 0.992 56.042 54.840 0.351 0.000 0.752 53 L CB -0.698 41.539 42.059 0.296 0.000 0.899 53 L HN 0.330 nan 8.230 nan 0.000 0.433 54 G N -0.456 108.578 108.800 0.390 0.000 2.408 54 G HA2 -0.236 3.730 3.960 0.011 0.000 0.217 54 G HA3 -0.236 3.730 3.960 0.011 0.000 0.217 54 G C 1.388 176.563 174.900 0.458 0.000 1.150 54 G CA 0.311 45.670 45.100 0.432 0.000 0.776 54 G HN 0.158 nan 8.290 nan 0.000 0.542 55 F N 0.627 120.750 119.950 0.287 0.000 2.102 55 F HA -0.063 4.470 4.527 0.010 0.000 0.298 55 F C 2.894 178.895 175.800 0.335 0.000 1.105 55 F CA 0.890 59.030 58.000 0.233 0.000 1.239 55 F CB -0.523 38.381 39.000 -0.159 0.000 0.991 55 F HN -0.034 nan 8.300 nan 0.000 0.474 56 V N 0.149 120.300 119.914 0.395 0.000 2.255 56 V HA -0.350 3.776 4.120 0.011 0.000 0.247 56 V C 2.119 178.344 176.094 0.218 0.000 1.051 56 V CA 2.360 64.833 62.300 0.288 0.000 1.018 56 V CB -0.646 31.328 31.823 0.251 0.000 0.641 56 V HN 0.301 nan 8.190 nan 0.000 0.445 57 D N -0.655 119.875 120.400 0.216 0.000 2.097 57 D HA -0.241 4.405 4.640 0.011 0.000 0.195 57 D C 1.957 178.305 176.300 0.080 0.000 0.989 57 D CA 1.525 55.612 54.000 0.146 0.000 0.827 57 D CB -0.247 40.660 40.800 0.178 0.000 0.966 57 D HN 0.379 nan 8.370 nan 0.000 0.456 58 F N 0.866 120.773 119.950 -0.073 0.000 2.102 58 F HA -0.094 4.439 4.527 0.010 0.000 0.298 58 F C 2.202 177.814 175.800 -0.314 0.000 1.105 58 F CA 1.783 59.595 58.000 -0.314 0.000 1.239 58 F CB -0.560 37.875 39.000 -0.941 0.000 0.991 58 F HN 0.035 nan 8.300 nan 0.000 0.474 59 A N 0.672 123.437 122.820 -0.091 0.000 1.883 59 A HA -0.268 4.059 4.320 0.011 0.000 0.217 59 A C 2.055 179.488 177.584 -0.251 0.000 1.186 59 A CA 2.105 53.970 52.037 -0.286 0.000 0.624 59 A CB -1.057 17.918 19.000 -0.041 0.000 0.822 59 A HN 0.530 nan 8.150 nan 0.000 0.444 60 N N 0.091 118.715 118.700 -0.127 0.000 2.069 60 N HA -0.155 4.591 4.740 0.011 0.000 0.191 60 N C 1.597 177.000 175.510 -0.179 0.000 1.031 60 N CA 1.807 54.792 53.050 -0.108 0.000 0.852 60 N CB -0.394 38.071 38.487 -0.036 0.000 1.018 60 N HN 0.614 nan 8.380 nan 0.000 0.423 61 K N 0.089 120.337 120.400 -0.254 0.000 2.097 61 K HA 0.066 4.392 4.320 0.011 0.000 0.205 61 K C 1.666 178.042 176.600 -0.374 0.000 1.050 61 K CA 0.625 56.738 56.287 -0.290 0.000 0.938 61 K CB 0.125 32.434 32.500 -0.318 0.000 0.718 61 K HN -0.038 nan 8.250 nan 0.000 0.442 62 R N 1.076 121.241 120.500 -0.558 0.000 2.310 62 R HA 0.081 4.427 4.340 0.011 0.000 0.202 62 R C -0.413 175.694 176.300 -0.321 0.000 0.933 62 R CA 0.206 55.997 56.100 -0.516 0.000 1.054 62 R CB -0.686 29.134 30.300 -0.799 0.000 0.985 62 R HN 0.346 nan 8.270 nan 0.000 0.489 63 N N 0.067 118.613 118.700 -0.256 0.000 2.747 63 N HA -0.197 4.549 4.740 0.011 0.000 0.249 63 N C -0.882 174.529 175.510 -0.166 0.000 1.107 63 N CA 0.386 53.335 53.050 -0.170 0.000 0.707 63 N CB -1.180 37.231 38.487 -0.126 0.000 1.054 63 N HN 0.202 nan 8.380 nan 0.000 0.555 64 I N 1.493 121.928 120.570 -0.226 0.000 2.291 64 I HA 0.230 4.407 4.170 0.011 0.000 0.292 64 I C -1.785 174.266 176.117 -0.111 0.000 1.064 64 I CA -1.795 59.383 61.300 -0.203 0.000 1.269 64 I CB 0.427 38.191 38.000 -0.393 0.000 1.418 64 I HN -0.134 nan 8.210 nan 0.000 0.485 65 P HA 0.137 nan 4.420 nan 0.000 0.271 65 P C -0.684 176.630 177.300 0.023 0.000 1.220 65 P CA -0.027 63.064 63.100 -0.016 0.000 0.768 65 P CB 1.000 32.694 31.700 -0.010 0.000 0.848 66 I N 2.837 123.433 120.570 0.043 0.000 2.339 66 I HA 0.281 4.457 4.170 0.011 0.000 0.290 66 I C 0.761 176.917 176.117 0.066 0.000 0.994 66 I CA -0.496 60.852 61.300 0.079 0.000 1.191 66 I CB 0.929 38.997 38.000 0.114 0.000 1.343 66 I HN 0.451 nan 8.210 nan 0.000 0.458 67 E N 7.514 127.752 120.200 0.064 0.000 2.114 67 E HA 0.373 4.729 4.350 0.011 0.000 0.266 67 E C -1.018 175.624 176.600 0.070 0.000 0.896 67 E CA -0.655 55.779 56.400 0.057 0.000 0.750 67 E CB 1.099 30.824 29.700 0.041 0.000 1.121 67 E HN 0.499 nan 8.360 nan 0.000 0.413 68 L N 4.472 125.746 121.223 0.085 0.000 2.534 68 L HA 0.036 4.382 4.340 0.011 0.000 0.271 68 L C 0.715 177.635 176.870 0.083 0.000 1.178 68 L CA 0.366 55.273 54.840 0.111 0.000 0.907 68 L CB 0.335 42.473 42.059 0.133 0.000 1.164 68 L HN 0.565 nan 8.230 nan 0.000 0.482 69 Q N 1.952 121.802 119.800 0.084 0.000 2.249 69 Q HA 0.556 4.902 4.340 0.011 0.000 0.226 69 Q C 0.104 176.144 176.000 0.068 0.000 0.983 69 Q CA -0.879 54.960 55.803 0.059 0.000 0.930 69 Q CB 1.184 29.947 28.738 0.041 0.000 1.193 69 Q HN 0.769 nan 8.270 nan 0.000 0.508 70 A N 0.579 123.426 122.820 0.045 0.000 2.507 70 A HA 0.241 4.567 4.320 0.011 0.000 0.235 70 A C -0.340 177.275 177.584 0.053 0.000 1.070 70 A CA -0.293 51.767 52.037 0.039 0.000 0.768 70 A CB 0.228 19.241 19.000 0.021 0.000 1.011 70 A HN 0.423 nan 8.150 nan 0.000 0.502 71 V N 4.689 124.633 119.914 0.050 0.000 2.328 71 V HA 0.323 4.449 4.120 0.011 0.000 0.278 71 V C -1.804 174.305 176.094 0.025 0.000 1.021 71 V CA -1.182 61.152 62.300 0.056 0.000 0.838 71 V CB 0.708 32.572 31.823 0.069 0.000 0.999 71 V HN 0.925 nan 8.190 nan 0.000 0.447 72 P HA 0.240 nan 4.420 nan 0.000 0.269 72 P C -0.159 177.134 177.300 -0.012 0.000 1.215 72 P CA -0.145 62.952 63.100 -0.004 0.000 0.780 72 P CB 0.766 32.458 31.700 -0.012 0.000 0.898 73 A N 4.087 126.893 122.820 -0.023 0.000 2.524 73 A HA 0.354 4.680 4.320 0.011 0.000 0.250 73 A C -1.866 175.684 177.584 -0.056 0.000 1.078 73 A CA -0.869 51.147 52.037 -0.035 0.000 0.761 73 A CB -1.323 17.652 19.000 -0.040 0.000 1.012 73 A HN 0.409 nan 8.150 nan 0.000 0.500 74 P HA 0.227 nan 4.420 nan 0.000 0.271 74 P C 0.744 177.941 177.300 -0.172 0.000 1.216 74 P CA -0.140 62.897 63.100 -0.105 0.000 0.771 74 P CB 0.879 32.528 31.700 -0.085 0.000 0.864 75 V N -0.565 119.219 119.914 -0.215 0.000 3.570 75 V HA 0.011 4.137 4.120 0.011 0.000 0.257 75 V C 1.651 177.497 176.094 -0.414 0.000 1.272 75 V CA 0.785 62.934 62.300 -0.252 0.000 1.079 75 V CB -0.664 31.055 31.823 -0.174 0.000 0.829 75 V HN 0.299 nan 8.190 nan 0.000 0.454 76 S N 1.752 117.121 115.700 -0.551 0.000 2.419 76 S HA -0.214 4.263 4.470 0.011 0.000 0.235 76 S C 2.050 175.693 174.600 -1.594 0.000 1.019 76 S CA 1.824 59.518 58.200 -0.844 0.000 0.982 76 S CB -0.801 62.042 63.200 -0.595 0.000 0.789 76 S HN 0.990 nan 8.310 nan 0.000 0.490 77 C N 1.650 119.963 119.300 -1.644 0.000 2.409 77 C HA 0.175 4.641 4.460 0.011 0.000 0.284 77 C C 2.583 177.247 174.990 -0.543 0.000 1.354 77 C CA -0.063 58.182 59.018 -1.288 0.000 1.787 77 C CB -1.722 25.663 27.740 -0.592 0.000 1.900 77 C HN 0.513 nan 8.230 nan 0.000 0.520 78 A N 0.663 123.218 122.820 -0.443 0.000 2.066 78 A HA -0.014 4.312 4.320 0.011 0.000 0.218 78 A C 2.252 179.732 177.584 -0.173 0.000 1.157 78 A CA 1.485 53.390 52.037 -0.220 0.000 0.670 78 A CB -0.301 18.591 19.000 -0.179 0.000 0.804 78 A HN 0.700 nan 8.150 nan 0.000 0.453 79 E N -1.536 118.496 120.200 -0.280 0.000 2.413 79 E HA -0.001 4.355 4.350 0.011 0.000 0.203 79 E C -0.395 176.171 176.600 -0.057 0.000 0.957 79 E CA -0.356 55.951 56.400 -0.155 0.000 0.950 79 E CB -0.165 29.437 29.700 -0.162 0.000 0.957 79 E HN 0.655 nan 8.360 nan 0.000 0.497 80 W N 2.160 123.320 121.300 -0.232 0.000 2.385 80 W HA 0.012 4.679 4.660 0.010 0.000 0.336 80 W C 1.181 177.565 176.519 -0.225 0.000 1.351 80 W CA 0.016 57.091 57.345 -0.451 0.000 1.295 80 W CB 0.048 28.905 29.460 -1.006 0.000 1.239 80 W HN -0.095 nan 8.180 nan 0.000 0.565 81 S N 0.603 116.331 115.700 0.047 0.000 2.593 81 S HA 0.061 4.537 4.470 0.011 0.000 0.235 81 S C 0.382 175.151 174.600 0.283 0.000 1.059 81 S CA 0.145 58.480 58.200 0.226 0.000 0.953 81 S CB 0.481 63.768 63.200 0.145 0.000 0.897 81 S HN 0.431 nan 8.310 nan 0.000 0.507 82 S N 0.320 116.006 115.700 -0.023 0.000 2.618 82 S HA 0.550 5.026 4.470 0.011 0.000 0.277 82 S C -2.874 171.529 174.600 -0.330 0.000 1.138 82 S CA -1.232 56.983 58.200 0.025 0.000 0.844 82 S CB 1.432 64.656 63.200 0.041 0.000 1.127 82 S HN -0.223 nan 8.310 nan 0.000 0.474 83 P HA -0.159 nan 4.420 nan 0.000 0.217 83 P C 1.334 178.569 177.300 -0.108 0.000 1.151 83 P CA 1.430 64.405 63.100 -0.209 0.000 0.849 83 P CB 0.085 31.565 31.700 -0.365 0.000 0.787 84 E N -0.554 119.588 120.200 -0.096 0.000 2.110 84 E HA -0.223 4.133 4.350 0.011 0.000 0.193 84 E C 1.428 177.947 176.600 -0.135 0.000 0.988 84 E CA 1.213 57.585 56.400 -0.048 0.000 0.804 84 E CB -0.314 29.361 29.700 -0.041 0.000 0.745 84 E HN 0.193 nan 8.360 nan 0.000 0.458 85 D N -0.043 120.202 120.400 -0.258 0.000 2.104 85 D HA -0.161 4.485 4.640 0.011 0.000 0.194 85 D C 2.067 177.977 176.300 -0.650 0.000 0.994 85 D CA 1.189 55.001 54.000 -0.312 0.000 0.830 85 D CB -0.292 40.357 40.800 -0.251 0.000 0.959 85 D HN 0.123 nan 8.370 nan 0.000 0.452 86 V N -0.124 119.087 119.914 -1.170 0.000 2.270 86 V HA -0.218 3.909 4.120 0.011 0.000 0.245 86 V C 2.228 177.774 176.094 -0.914 0.000 1.043 86 V CA 1.486 62.743 62.300 -1.739 0.000 1.014 86 V CB -0.953 29.648 31.823 -2.037 0.000 0.645 86 V HN 0.243 nan 8.190 nan 0.000 0.447 87 W N 0.035 121.077 121.300 -0.430 0.000 2.342 87 W HA -0.220 4.446 4.660 0.010 0.000 0.297 87 W C 2.763 179.178 176.519 -0.173 0.000 1.213 87 W CA 1.629 58.842 57.345 -0.220 0.000 1.251 87 W CB -0.517 28.850 29.460 -0.155 0.000 1.136 87 W HN 0.203 nan 8.180 nan 0.000 0.526 88 Q N 0.437 120.242 119.800 0.009 0.000 2.061 88 Q HA -0.178 4.169 4.340 0.011 0.000 0.204 88 Q C 2.106 178.095 176.000 -0.019 0.000 0.984 88 Q CA 2.591 58.394 55.803 -0.001 0.000 0.846 88 Q CB -0.714 28.014 28.738 -0.017 0.000 0.902 88 Q HN 0.074 nan 8.270 nan 0.000 0.421 89 S N -0.187 115.472 115.700 -0.068 0.000 2.382 89 S HA -0.078 4.398 4.470 0.011 0.000 0.228 89 S C 1.675 176.239 174.600 -0.061 0.000 1.027 89 S CA 1.092 59.295 58.200 0.005 0.000 0.991 89 S CB -0.234 63.090 63.200 0.207 0.000 0.823 89 S HN 0.368 nan 8.310 nan 0.000 0.469 90 I N 1.158 121.637 120.570 -0.152 0.000 2.252 90 I HA -0.076 4.100 4.170 0.011 0.000 0.245 90 I C 2.215 178.327 176.117 -0.009 0.000 1.102 90 I CA 0.858 62.060 61.300 -0.162 0.000 1.385 90 I CB -1.326 36.545 38.000 -0.215 0.000 1.064 90 I HN 0.271 nan 8.210 nan 0.000 0.414 91 L N 1.263 122.523 121.223 0.063 0.000 2.042 91 L HA -0.204 4.142 4.340 0.011 0.000 0.210 91 L C 2.414 179.311 176.870 0.045 0.000 1.076 91 L CA 1.865 56.755 54.840 0.084 0.000 0.749 91 L CB -0.612 41.499 42.059 0.087 0.000 0.893 91 L HN 0.241 nan 8.230 nan 0.000 0.432 92 E N -0.876 119.336 120.200 0.020 0.000 2.110 92 E HA -0.252 4.105 4.350 0.011 0.000 0.193 92 E C 2.106 178.705 176.600 -0.001 0.000 0.988 92 E CA 1.256 57.661 56.400 0.009 0.000 0.804 92 E CB -0.327 29.375 29.700 0.004 0.000 0.745 92 E HN 0.405 nan 8.360 nan 0.000 0.458 93 L N 1.739 122.948 121.223 -0.023 0.000 1.970 93 L HA -0.224 4.122 4.340 0.011 0.000 0.212 93 L C 2.090 178.962 176.870 0.003 0.000 1.071 93 L CA 1.895 56.710 54.840 -0.043 0.000 0.751 93 L CB -0.324 41.652 42.059 -0.138 0.000 0.889 93 L HN -0.014 nan 8.230 nan 0.000 0.432 94 E N -0.421 119.805 120.200 0.043 0.000 2.118 94 E HA -0.273 4.084 4.350 0.011 0.000 0.195 94 E C 2.180 178.821 176.600 0.068 0.000 0.992 94 E CA 1.505 57.962 56.400 0.095 0.000 0.804 94 E CB -0.310 29.482 29.700 0.153 0.000 0.741 94 E HN 0.689 nan 8.360 nan 0.000 0.458 95 Q N 0.147 119.976 119.800 0.050 0.000 2.124 95 Q HA -0.087 4.259 4.340 0.011 0.000 0.202 95 Q C 2.134 178.148 176.000 0.022 0.000 0.977 95 Q CA 1.492 57.317 55.803 0.037 0.000 0.850 95 Q CB -0.149 28.606 28.738 0.029 0.000 0.901 95 Q HN 0.253 nan 8.270 nan 0.000 0.429 96 A N 1.258 124.085 122.820 0.011 0.000 1.897 96 A HA -0.194 4.132 4.320 0.011 0.000 0.215 96 A C 1.714 179.293 177.584 -0.008 0.000 1.181 96 A CA 1.387 53.422 52.037 -0.003 0.000 0.620 96 A CB -0.452 18.540 19.000 -0.014 0.000 0.821 96 A HN 0.284 nan 8.150 nan 0.000 0.443 97 N N 0.239 118.940 118.700 0.003 0.000 2.061 97 N HA -0.135 4.612 4.740 0.011 0.000 0.193 97 N C 1.726 177.240 175.510 0.006 0.000 1.030 97 N CA 2.095 55.143 53.050 -0.004 0.000 0.856 97 N CB -1.046 37.466 38.487 0.040 0.000 1.023 97 N HN 0.511 nan 8.380 nan 0.000 0.424 98 T N 0.879 115.456 114.554 0.037 0.000 2.622 98 T HA -0.178 4.178 4.350 0.011 0.000 0.266 98 T C 1.984 176.710 174.700 0.043 0.000 1.047 98 T CA 1.631 63.765 62.100 0.057 0.000 1.159 98 T CB -0.241 68.664 68.868 0.061 0.000 0.863 98 T HN 0.191 nan 8.240 nan 0.000 0.422 99 R N 1.501 122.014 120.500 0.021 0.000 2.113 99 R HA -0.079 4.267 4.340 0.011 0.000 0.244 99 R C 2.557 178.857 176.300 0.000 0.000 1.142 99 R CA 2.273 58.378 56.100 0.008 0.000 0.953 99 R CB -1.257 29.042 30.300 -0.001 0.000 0.860 99 R HN 0.297 nan 8.270 nan 0.000 0.438 100 S N -0.565 115.124 115.700 -0.018 0.000 2.370 100 S HA -0.041 4.435 4.470 0.011 0.000 0.226 100 S C 1.834 176.408 174.600 -0.044 0.000 1.033 100 S CA 1.398 59.569 58.200 -0.049 0.000 1.011 100 S CB -0.231 62.916 63.200 -0.088 0.000 0.852 100 S HN 0.416 nan 8.310 nan 0.000 0.457 101 L N 0.764 121.980 121.223 -0.012 0.000 2.156 101 L HA -0.000 4.346 4.340 0.011 0.000 0.208 101 L C 2.255 179.231 176.870 0.178 0.000 1.095 101 L CA 0.780 55.653 54.840 0.054 0.000 0.770 101 L CB -0.362 41.747 42.059 0.083 0.000 0.914 101 L HN 0.328 nan 8.230 nan 0.000 0.439 102 L N -0.541 120.754 121.223 0.120 0.000 2.109 102 L HA -0.155 4.192 4.340 0.011 0.000 0.207 102 L C 2.224 179.117 176.870 0.038 0.000 1.086 102 L CA 0.766 55.644 54.840 0.063 0.000 0.760 102 L CB -0.564 41.495 42.059 0.000 0.000 0.910 102 L HN 0.330 nan 8.230 nan 0.000 0.437 103 N N 0.204 118.918 118.700 0.023 0.000 2.188 103 N HA -0.166 4.580 4.740 0.011 0.000 0.184 103 N C 1.737 177.261 175.510 0.024 0.000 1.018 103 N CA 0.994 54.050 53.050 0.011 0.000 0.858 103 N CB -0.333 38.152 38.487 -0.004 0.000 0.989 103 N HN 0.149 nan 8.380 nan 0.000 0.426 104 L N 0.979 122.224 121.223 0.036 0.000 2.056 104 L HA 0.053 4.399 4.340 0.011 0.000 0.207 104 L C 1.999 178.925 176.870 0.094 0.000 1.078 104 L CA 1.466 56.342 54.840 0.060 0.000 0.749 104 L CB -0.971 41.111 42.059 0.038 0.000 0.901 104 L HN 0.120 nan 8.230 nan 0.000 0.433 105 A N -0.902 121.993 122.820 0.126 0.000 1.933 105 A HA -0.203 4.123 4.320 0.011 0.000 0.218 105 A C 2.235 179.849 177.584 0.050 0.000 1.175 105 A CA 1.578 53.698 52.037 0.139 0.000 0.628 105 A CB -0.642 18.504 19.000 0.243 0.000 0.814 105 A HN 0.513 nan 8.150 nan 0.000 0.444 106 E N 0.470 120.684 120.200 0.023 0.000 2.072 106 E HA -0.052 4.305 4.350 0.011 0.000 0.191 106 E C 2.039 178.623 176.600 -0.026 0.000 0.985 106 E CA 1.536 57.928 56.400 -0.014 0.000 0.801 106 E CB -0.536 29.154 29.700 -0.016 0.000 0.750 106 E HN 0.449 nan 8.360 nan 0.000 0.452 107 A N 0.794 123.612 122.820 -0.003 0.000 1.898 107 A HA -0.014 4.313 4.320 0.011 0.000 0.216 107 A C 2.447 180.019 177.584 -0.021 0.000 1.181 107 A CA 2.084 54.117 52.037 -0.007 0.000 0.620 107 A CB -0.986 18.026 19.000 0.021 0.000 0.819 107 A HN 0.354 nan 8.150 nan 0.000 0.442 108 A N -0.813 122.010 122.820 0.006 0.000 1.908 108 A HA -0.152 4.174 4.320 0.011 0.000 0.218 108 A C 2.490 179.997 177.584 -0.129 0.000 1.181 108 A CA 2.265 54.290 52.037 -0.020 0.000 0.627 108 A CB -1.032 17.991 19.000 0.039 0.000 0.818 108 A HN 0.519 nan 8.150 nan 0.000 0.445 109 S N -1.150 114.471 115.700 -0.131 0.000 2.382 109 S HA -0.136 4.341 4.470 0.011 0.000 0.228 109 S C 2.056 176.467 174.600 -0.314 0.000 1.027 109 S CA 2.049 60.121 58.200 -0.213 0.000 0.991 109 S CB -0.566 62.560 63.200 -0.124 0.000 0.823 109 S HN 0.655 nan 8.310 nan 0.000 0.469 110 T N 1.208 115.625 114.554 -0.229 0.000 2.759 110 T HA -0.134 4.222 4.350 0.011 0.000 0.269 110 T C 1.757 176.248 174.700 -0.348 0.000 1.042 110 T CA 1.513 63.463 62.100 -0.250 0.000 1.140 110 T CB -0.574 68.218 68.868 -0.127 0.000 0.864 110 T HN 0.801 nan 8.240 nan 0.000 0.455 111 C N 0.941 120.084 119.300 -0.262 0.000 2.589 111 C HA 0.403 4.869 4.460 0.011 0.000 0.307 111 C C 0.575 175.493 174.990 -0.119 0.000 1.328 111 C CA -1.051 57.871 59.018 -0.160 0.000 1.742 111 C CB -1.686 26.027 27.740 -0.045 0.000 2.037 111 C HN 0.636 nan 8.230 nan 0.000 0.592 112 H N 0.021 118.960 119.070 -0.217 0.000 2.713 112 H HA -0.162 4.398 4.556 0.007 0.000 0.311 112 H C -0.238 174.806 175.328 -0.473 0.000 1.175 112 H CA 1.499 57.264 56.048 -0.471 0.000 1.143 112 H CB -1.595 28.063 29.762 -0.173 0.000 1.434 112 H HN 0.667 nan 8.280 nan 0.000 0.418 113 D N 0.147 120.393 120.400 -0.257 0.000 2.517 113 D HA 0.082 4.728 4.640 0.011 0.000 0.220 113 D C 0.888 177.135 176.300 -0.088 0.000 1.158 113 D CA -0.350 53.600 54.000 -0.083 0.000 0.992 113 D CB -0.484 40.317 40.800 0.002 0.000 1.058 113 D HN 0.136 nan 8.370 nan 0.000 0.516 114 F N 1.749 121.770 119.950 0.119 0.000 2.186 114 F HA -0.095 4.436 4.527 0.007 0.000 0.299 114 F C 2.532 178.406 175.800 0.122 0.000 1.090 114 F CA 0.837 58.904 58.000 0.111 0.000 1.307 114 F CB -0.507 38.551 39.000 0.097 0.000 1.019 114 F HN 0.407 nan 8.300 nan 0.000 0.489 115 A N 0.166 123.177 122.820 0.317 0.000 1.865 115 A HA -0.169 4.157 4.320 0.011 0.000 0.217 115 A C 2.403 180.147 177.584 0.267 0.000 1.191 115 A CA 2.230 54.447 52.037 0.300 0.000 0.623 115 A CB -1.296 17.892 19.000 0.314 0.000 0.826 115 A HN 0.169 nan 8.150 nan 0.000 0.444 116 V N -0.115 119.934 119.914 0.224 0.000 2.295 116 V HA -0.339 3.788 4.120 0.011 0.000 0.246 116 V C 2.676 178.843 176.094 0.122 0.000 1.049 116 V CA 2.324 64.699 62.300 0.125 0.000 1.024 116 V CB -0.704 31.230 31.823 0.185 0.000 0.648 116 V HN 0.576 nan 8.190 nan 0.000 0.447 117 M N -0.412 119.264 119.600 0.127 0.000 2.108 117 M HA -0.202 4.284 4.480 0.011 0.000 0.261 117 M C 2.397 178.778 176.300 0.136 0.000 1.066 117 M CA 2.193 57.573 55.300 0.133 0.000 1.107 117 M CB -0.617 32.048 32.600 0.109 0.000 1.356 117 M HN 0.431 nan 8.290 nan 0.000 0.406 118 A N 0.201 123.113 122.820 0.153 0.000 1.883 118 A HA -0.234 4.092 4.320 0.011 0.000 0.217 118 A C 1.985 179.611 177.584 0.069 0.000 1.186 118 A CA 1.691 53.804 52.037 0.127 0.000 0.624 118 A CB -1.171 17.925 19.000 0.160 0.000 0.822 118 A HN 0.539 nan 8.150 nan 0.000 0.444 119 F N -0.120 119.751 119.950 -0.132 0.000 2.202 119 F HA -0.148 4.385 4.527 0.010 0.000 0.301 119 F C 1.671 177.378 175.800 -0.156 0.000 1.082 119 F CA 1.428 59.259 58.000 -0.283 0.000 1.313 119 F CB -0.103 38.390 39.000 -0.846 0.000 1.024 119 F HN 0.140 nan 8.300 nan 0.000 0.495 120 L N 0.396 121.541 121.223 -0.129 0.000 2.313 120 L HA -0.097 4.249 4.340 0.011 0.000 0.214 120 L C 2.042 178.729 176.870 -0.304 0.000 1.119 120 L CA 0.956 55.663 54.840 -0.223 0.000 0.809 120 L CB -1.453 40.516 42.059 -0.151 0.000 0.933 120 L HN 0.085 nan 8.230 nan 0.000 0.449 121 N N 0.296 118.926 118.700 -0.117 0.000 2.060 121 N HA -0.174 4.572 4.740 0.011 0.000 0.195 121 N C -0.766 174.678 175.510 -0.111 0.000 1.028 121 N CA 1.822 54.866 53.050 -0.011 0.000 0.861 121 N CB -1.542 36.965 38.487 0.035 0.000 1.029 121 N HN 0.255 nan 8.380 nan 0.000 0.428 122 P HA -0.031 nan 4.420 nan 0.000 0.220 122 P C 1.115 178.122 177.300 -0.488 0.000 1.148 122 P CA 0.880 63.745 63.100 -0.391 0.000 0.803 122 P CB -0.118 31.238 31.700 -0.573 0.000 0.782 123 F N -1.289 118.453 119.950 -0.347 0.000 2.163 123 F HA -0.122 4.411 4.527 0.010 0.000 0.297 123 F C 2.673 178.356 175.800 -0.194 0.000 1.094 123 F CA 1.225 59.032 58.000 -0.322 0.000 1.290 123 F CB -1.280 37.501 39.000 -0.365 0.000 1.017 123 F HN 0.036 nan 8.300 nan 0.000 0.483 124 H N 0.416 119.535 119.070 0.081 0.000 2.319 124 H HA -0.137 4.426 4.556 0.011 0.000 0.297 124 H C 2.421 177.753 175.328 0.006 0.000 1.097 124 H CA 1.684 57.755 56.048 0.038 0.000 1.285 124 H CB -0.923 28.854 29.762 0.025 0.000 1.368 124 H HN 0.258 nan 8.280 nan 0.000 0.495 125 L N 0.253 121.529 121.223 0.088 0.000 2.093 125 L HA -0.166 4.180 4.340 0.011 0.000 0.208 125 L C 2.770 179.639 176.870 -0.001 0.000 1.085 125 L CA 1.049 55.904 54.840 0.025 0.000 0.755 125 L CB -0.470 41.580 42.059 -0.015 0.000 0.904 125 L HN 0.250 nan 8.230 nan 0.000 0.435 126 Q N -0.314 119.459 119.800 -0.045 0.000 2.084 126 Q HA -0.237 4.109 4.340 0.011 0.000 0.202 126 Q C 2.373 178.397 176.000 0.040 0.000 0.978 126 Q CA 1.392 57.175 55.803 -0.033 0.000 0.844 126 Q CB 0.132 28.800 28.738 -0.118 0.000 0.898 126 Q HN 0.406 nan 8.270 nan 0.000 0.426 127 Q N -0.340 119.501 119.800 0.067 0.000 2.096 127 Q HA -0.138 4.209 4.340 0.011 0.000 0.204 127 Q C 2.211 178.262 176.000 0.085 0.000 0.982 127 Q CA 1.261 57.122 55.803 0.097 0.000 0.850 127 Q CB -0.481 28.326 28.738 0.114 0.000 0.901 127 Q HN 0.295 nan 8.270 nan 0.000 0.422 128 V N 2.181 122.137 119.914 0.070 0.000 2.332 128 V HA -0.278 3.849 4.120 0.011 0.000 0.248 128 V C 1.910 178.035 176.094 0.053 0.000 1.055 128 V CA 1.918 64.251 62.300 0.054 0.000 1.038 128 V CB -0.585 31.262 31.823 0.041 0.000 0.651 128 V HN 0.359 nan 8.190 nan 0.000 0.450 129 N N -0.229 118.501 118.700 0.050 0.000 2.142 129 N HA -0.123 4.624 4.740 0.011 0.000 0.186 129 N C 1.823 177.382 175.510 0.082 0.000 1.023 129 N CA 1.157 54.239 53.050 0.053 0.000 0.852 129 N CB -0.321 38.189 38.487 0.038 0.000 0.998 129 N HN 0.503 nan 8.380 nan 0.000 0.424 130 E N 1.444 121.707 120.200 0.104 0.000 2.038 130 E HA -0.162 4.194 4.350 0.011 0.000 0.195 130 E C 1.773 178.466 176.600 0.155 0.000 1.000 130 E CA 0.900 57.391 56.400 0.152 0.000 0.803 130 E CB -0.331 29.475 29.700 0.177 0.000 0.750 130 E HN 0.517 nan 8.360 nan 0.000 0.448 131 E N 0.508 120.783 120.200 0.124 0.000 2.118 131 E HA -0.213 4.143 4.350 0.011 0.000 0.195 131 E C 1.858 178.509 176.600 0.085 0.000 0.992 131 E CA 1.299 57.763 56.400 0.106 0.000 0.804 131 E CB -0.090 29.659 29.700 0.081 0.000 0.741 131 E HN 0.223 nan 8.360 nan 0.000 0.458 132 D N 0.653 121.095 120.400 0.070 0.000 2.097 132 D HA -0.148 4.499 4.640 0.011 0.000 0.197 132 D C 1.713 178.042 176.300 0.049 0.000 0.984 132 D CA 1.280 55.309 54.000 0.048 0.000 0.826 132 D CB 0.186 41.007 40.800 0.035 0.000 0.973 132 D HN -0.032 nan 8.370 nan 0.000 0.460 133 K N -0.134 120.313 120.400 0.078 0.000 2.032 133 K HA -0.131 4.196 4.320 0.011 0.000 0.209 133 K C 2.316 178.961 176.600 0.076 0.000 1.048 133 K CA 1.385 57.724 56.287 0.087 0.000 0.927 133 K CB -0.221 32.379 32.500 0.166 0.000 0.712 133 K HN 0.304 nan 8.250 nan 0.000 0.441 134 I N 0.640 121.300 120.570 0.150 0.000 2.202 134 I HA -0.178 3.998 4.170 0.011 0.000 0.242 134 I C 2.589 178.747 176.117 0.068 0.000 1.091 134 I CA 1.327 62.735 61.300 0.180 0.000 1.368 134 I CB -0.821 37.354 38.000 0.292 0.000 1.058 134 I HN 0.289 nan 8.210 nan 0.000 0.410 135 G N -0.048 108.786 108.800 0.056 0.000 2.513 135 G HA2 -0.353 3.614 3.960 0.011 0.000 0.219 135 G HA3 -0.353 3.614 3.960 0.011 0.000 0.219 135 G C 1.800 176.679 174.900 -0.035 0.000 1.160 135 G CA 1.351 46.461 45.100 0.016 0.000 0.767 135 G HN 0.408 nan 8.290 nan 0.000 0.571 136 S N 0.025 115.696 115.700 -0.049 0.000 2.355 136 S HA -0.013 4.463 4.470 0.011 0.000 0.222 136 S C 2.442 176.941 174.600 -0.169 0.000 1.031 136 S CA 1.015 59.162 58.200 -0.089 0.000 0.993 136 S CB -0.273 62.884 63.200 -0.071 0.000 0.859 136 S HN 0.368 nan 8.310 nan 0.000 0.453 137 I N 1.230 121.650 120.570 -0.250 0.000 2.163 137 I HA -0.166 4.011 4.170 0.011 0.000 0.243 137 I C 2.376 178.194 176.117 -0.499 0.000 1.085 137 I CA 1.006 62.023 61.300 -0.471 0.000 1.347 137 I CB -0.400 37.113 38.000 -0.812 0.000 1.044 137 I HN 0.335 nan 8.210 nan 0.000 0.408 138 L N 1.222 122.236 121.223 -0.348 0.000 2.081 138 L HA -0.213 4.133 4.340 0.011 0.000 0.212 138 L C 2.523 179.303 176.870 -0.150 0.000 1.080 138 L CA 2.194 56.913 54.840 -0.202 0.000 0.754 138 L CB -0.769 41.272 42.059 -0.030 0.000 0.893 138 L HN 0.211 nan 8.230 nan 0.000 0.433 139 A N -0.733 122.012 122.820 -0.125 0.000 1.902 139 A HA -0.223 4.103 4.320 0.011 0.000 0.217 139 A C 2.325 179.845 177.584 -0.106 0.000 1.181 139 A CA 1.921 53.902 52.037 -0.093 0.000 0.623 139 A CB -0.481 18.475 19.000 -0.073 0.000 0.818 139 A HN 0.511 nan 8.150 nan 0.000 0.443 140 K N -0.489 119.825 120.400 -0.144 0.000 2.026 140 K HA -0.086 4.241 4.320 0.011 0.000 0.208 140 K C 1.897 178.420 176.600 -0.127 0.000 1.048 140 K CA 1.488 57.694 56.287 -0.135 0.000 0.929 140 K CB -0.464 31.933 32.500 -0.172 0.000 0.713 140 K HN 0.267 nan 8.250 nan 0.000 0.439 141 V N 1.353 121.152 119.914 -0.192 0.000 2.287 141 V HA -0.278 3.848 4.120 0.011 0.000 0.248 141 V C 2.180 178.219 176.094 -0.092 0.000 1.053 141 V CA 2.195 64.393 62.300 -0.171 0.000 1.027 141 V CB -0.641 31.002 31.823 -0.299 0.000 0.646 141 V HN 0.440 nan 8.190 nan 0.000 0.447 142 T N -0.746 113.757 114.554 -0.085 0.000 2.708 142 T HA -0.221 4.136 4.350 0.011 0.000 0.266 142 T C 1.767 176.449 174.700 -0.030 0.000 1.037 142 T CA 1.781 63.854 62.100 -0.046 0.000 1.146 142 T CB -0.386 68.457 68.868 -0.042 0.000 0.865 142 T HN 0.484 nan 8.240 nan 0.000 0.435 143 D N 0.879 121.257 120.400 -0.038 0.000 2.078 143 D HA -0.092 4.554 4.640 0.011 0.000 0.193 143 D C 2.225 178.519 176.300 -0.010 0.000 0.990 143 D CA 1.276 55.261 54.000 -0.024 0.000 0.827 143 D CB -0.222 40.559 40.800 -0.032 0.000 0.975 143 D HN 0.438 nan 8.370 nan 0.000 0.451 144 E N -0.214 119.979 120.200 -0.011 0.000 2.130 144 E HA -0.212 4.144 4.350 0.011 0.000 0.196 144 E C 1.594 178.216 176.600 0.036 0.000 0.998 144 E CA 0.994 57.402 56.400 0.014 0.000 0.806 144 E CB -0.142 29.570 29.700 0.021 0.000 0.738 144 E HN 0.154 nan 8.360 nan 0.000 0.459 145 N N 0.413 119.130 118.700 0.029 0.000 2.571 145 N HA -0.054 4.693 4.740 0.011 0.000 0.189 145 N C 0.992 176.529 175.510 0.046 0.000 1.154 145 N CA 0.363 53.444 53.050 0.051 0.000 0.907 145 N CB 0.156 38.664 38.487 0.035 0.000 0.977 145 N HN 0.059 nan 8.380 nan 0.000 0.449 146 R N -1.542 118.976 120.500 0.031 0.000 2.189 146 R HA 0.088 4.434 4.340 0.011 0.000 0.218 146 R C 0.003 176.323 176.300 0.033 0.000 1.074 146 R CA 0.752 56.868 56.100 0.027 0.000 0.991 146 R CB 0.123 30.433 30.300 0.016 0.000 0.883 146 R HN 0.048 nan 8.270 nan 0.000 0.457 147 T N 2.280 116.858 114.554 0.040 0.000 2.779 147 T HA 0.293 4.649 4.350 0.011 0.000 0.280 147 T C -2.567 172.168 174.700 0.058 0.000 0.987 147 T CA -1.717 60.408 62.100 0.042 0.000 0.966 147 T CB 2.023 70.912 68.868 0.034 0.000 0.933 147 T HN -0.169 nan 8.240 nan 0.000 0.442 148 P HA 0.242 nan 4.420 nan 0.000 0.263 148 P C 1.081 178.422 177.300 0.068 0.000 1.195 148 P CA 0.775 63.916 63.100 0.068 0.000 0.762 148 P CB 0.301 32.033 31.700 0.053 0.000 0.799 149 G N 2.460 111.315 108.800 0.092 0.000 2.253 149 G HA2 -0.342 3.624 3.960 0.011 0.000 0.251 149 G HA3 -0.342 3.624 3.960 0.011 0.000 0.251 149 G C 0.711 175.664 174.900 0.089 0.000 0.998 149 G CA 0.331 45.478 45.100 0.078 0.000 0.621 149 G HN 0.550 nan 8.290 nan 0.000 0.524 150 L N 0.516 121.795 121.223 0.093 0.000 2.056 150 L HA 0.334 4.680 4.340 0.011 0.000 0.207 150 L C 2.536 179.482 176.870 0.128 0.000 1.078 150 L CA 2.691 57.582 54.840 0.086 0.000 0.749 150 L CB -0.553 41.543 42.059 0.062 0.000 0.901 150 L HN 0.389 nan 8.230 nan 0.000 0.433 151 L N -0.160 121.171 121.223 0.180 0.000 2.081 151 L HA -0.226 4.120 4.340 0.011 0.000 0.212 151 L C 2.685 179.808 176.870 0.421 0.000 1.080 151 L CA 1.820 56.816 54.840 0.260 0.000 0.754 151 L CB -0.758 41.456 42.059 0.259 0.000 0.893 151 L HN 0.303 nan 8.230 nan 0.000 0.433 152 R N -0.577 120.146 120.500 0.372 0.000 2.127 152 R HA -0.117 4.230 4.340 0.011 0.000 0.238 152 R C 2.263 178.618 176.300 0.091 0.000 1.134 152 R CA 1.774 57.946 56.100 0.120 0.000 0.975 152 R CB -0.709 29.548 30.300 -0.072 0.000 0.865 152 R HN 0.500 nan 8.270 nan 0.000 0.447 153 S N -0.235 115.526 115.700 0.101 0.000 2.402 153 S HA -0.016 4.460 4.470 0.011 0.000 0.229 153 S C 1.158 175.813 174.600 0.092 0.000 1.021 153 S CA 0.845 59.087 58.200 0.070 0.000 0.974 153 S CB 0.010 63.242 63.200 0.053 0.000 0.800 153 S HN 0.201 nan 8.310 nan 0.000 0.484 154 L N 1.035 122.343 121.223 0.140 0.000 2.640 154 L HA 0.222 4.569 4.340 0.011 0.000 0.230 154 L C 1.684 178.709 176.870 0.259 0.000 1.123 154 L CA 0.708 55.630 54.840 0.136 0.000 0.900 154 L CB -0.961 41.149 42.059 0.085 0.000 1.146 154 L HN 0.266 nan 8.230 nan 0.000 0.484 155 D N 0.159 120.760 120.400 0.335 0.000 2.110 155 D HA -0.157 4.490 4.640 0.011 0.000 0.202 155 D C 2.144 178.601 176.300 0.262 0.000 0.975 155 D CA 0.826 55.069 54.000 0.404 0.000 0.839 155 D CB 0.474 41.538 40.800 0.440 0.000 0.996 155 D HN -0.050 nan 8.370 nan 0.000 0.464 156 V N -0.501 119.502 119.914 0.148 0.000 2.913 156 V HA -0.078 4.048 4.120 0.011 0.000 0.260 156 V C 1.828 177.968 176.094 0.077 0.000 1.098 156 V CA 1.011 63.360 62.300 0.082 0.000 1.121 156 V CB 0.249 32.087 31.823 0.024 0.000 0.714 156 V HN 0.208 nan 8.190 nan 0.000 0.487 157 V N -1.603 118.362 119.914 0.084 0.000 2.599 157 V HA 0.019 4.145 4.120 0.011 0.000 0.237 157 V C 2.329 178.443 176.094 0.032 0.000 1.081 157 V CA 1.773 64.101 62.300 0.047 0.000 1.107 157 V CB 0.602 32.441 31.823 0.027 0.000 0.808 157 V HN 0.506 nan 8.190 nan 0.000 0.486 158 S N -0.940 114.769 115.700 0.015 0.000 2.439 158 S HA 0.244 4.720 4.470 0.011 0.000 0.224 158 S C 0.597 175.105 174.600 -0.154 0.000 1.029 158 S CA 0.401 58.534 58.200 -0.111 0.000 0.946 158 S CB -0.041 63.017 63.200 -0.236 0.000 0.797 158 S HN 0.333 nan 8.310 nan 0.000 0.504 159 F N 0.000 119.970 119.950 0.033 0.000 2.286 159 F HA 0.000 4.533 4.527 0.010 0.000 0.279 159 F CA 0.000 58.041 58.000 0.069 0.000 1.383 159 F CB 0.000 39.041 39.000 0.069 0.000 1.145 159 F HN 0.000 nan 8.300 nan 0.000 0.574