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 1g12_1_A DATA FIRST_RESID 1 DATA SEQUENCE TYNGcSSSEQ SALAAAASAA QSYVAESLSY LQTHTAATPR YTTWFGSYIS DATA SEQUENCE SRHSTVLQHY TDMNSNDFSS YSFDcTcTAA GTFAYVYPNR FGTVYLcGAF DATA SEQUENCE WKAPTTGTDS QAGTLVHESS HFTRNGGTKD YAYGQAAAKS LATMDPDKAV DATA SEQUENCE MNADNHEYFS ENNPAQS 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.561 174.700 -0.231 0.000 1.109 1 T CA 0.000 61.976 62.100 -0.207 0.000 1.349 1 T CB 0.000 68.812 68.868 -0.093 0.000 0.612 2 Y N 1.762 122.096 120.300 0.057 0.000 2.334 2 Y HA 0.626 5.179 4.550 0.005 0.000 0.328 2 Y C 1.050 176.976 175.900 0.044 0.000 1.130 2 Y CA -0.626 57.525 58.100 0.084 0.000 1.163 2 Y CB 1.470 39.987 38.460 0.096 0.000 1.207 2 Y HN 0.788 nan 8.280 nan 0.000 0.471 3 N N 1.308 120.133 118.700 0.210 0.000 2.540 3 N HA 0.283 5.039 4.740 0.027 0.000 0.275 3 N C 0.055 175.638 175.510 0.123 0.000 1.053 3 N CA 0.400 53.525 53.050 0.126 0.000 0.876 3 N CB 1.285 39.820 38.487 0.079 0.000 1.284 3 N HN 0.995 nan 8.380 nan 0.000 0.518 4 G N 2.410 111.265 108.800 0.093 0.000 2.160 4 G HA2 -0.237 3.739 3.960 0.027 0.000 0.251 4 G HA3 -0.237 3.739 3.960 0.027 0.000 0.251 4 G C -0.098 174.823 174.900 0.036 0.000 1.008 4 G CA 0.085 45.223 45.100 0.063 0.000 0.724 4 G HN 0.598 nan 8.290 nan 0.000 0.514 5 c N 1.794 120.412 118.600 0.030 0.000 2.295 5 c HA 0.776 5.362 4.570 0.027 0.000 0.331 5 c C 1.295 175.291 174.090 -0.157 0.000 1.280 5 c CA -0.205 56.086 56.329 -0.063 0.000 1.746 5 c CB 0.639 43.137 42.510 -0.021 0.000 2.328 5 c HN 0.957 nan 8.230 nan 0.000 0.521 6 S N 2.359 117.925 115.700 -0.223 0.000 2.608 6 S HA 0.148 4.634 4.470 0.027 0.000 0.261 6 S C 1.282 175.739 174.600 -0.238 0.000 1.314 6 S CA 0.172 58.246 58.200 -0.210 0.000 0.992 6 S CB 0.610 63.672 63.200 -0.230 0.000 0.935 6 S HN 0.979 nan 8.310 nan 0.000 0.564 7 S N 1.173 116.762 115.700 -0.185 0.000 2.370 7 S HA -0.204 4.282 4.470 0.027 0.000 0.226 7 S C 2.073 176.562 174.600 -0.184 0.000 1.033 7 S CA 1.470 59.565 58.200 -0.174 0.000 1.011 7 S CB -1.637 61.493 63.200 -0.116 0.000 0.852 7 S HN 1.139 nan 8.310 nan 0.000 0.457 8 S N 2.139 117.730 115.700 -0.181 0.000 2.382 8 S HA -0.125 4.361 4.470 0.027 0.000 0.228 8 S C 1.796 176.278 174.600 -0.197 0.000 1.027 8 S CA 1.121 59.224 58.200 -0.162 0.000 0.991 8 S CB -0.720 62.386 63.200 -0.157 0.000 0.823 8 S HN 0.704 nan 8.310 nan 0.000 0.469 9 E N 1.348 121.341 120.200 -0.344 0.000 2.106 9 E HA -0.140 4.226 4.350 0.027 0.000 0.192 9 E C 2.487 178.990 176.600 -0.161 0.000 0.984 9 E CA 1.263 57.401 56.400 -0.437 0.000 0.806 9 E CB -0.223 28.990 29.700 -0.812 0.000 0.750 9 E HN 0.692 nan 8.360 nan 0.000 0.458 10 Q N 0.282 119.889 119.800 -0.321 0.000 2.079 10 Q HA -0.104 4.253 4.340 0.027 0.000 0.200 10 Q C 2.346 178.242 176.000 -0.174 0.000 0.974 10 Q CA 1.345 56.834 55.803 -0.523 0.000 0.840 10 Q CB 0.030 28.273 28.738 -0.825 0.000 0.898 10 Q HN 0.096 nan 8.270 nan 0.000 0.430 11 S N 0.870 116.504 115.700 -0.110 0.000 2.368 11 S HA -0.138 4.348 4.470 0.027 0.000 0.224 11 S C 2.082 176.702 174.600 0.033 0.000 1.029 11 S CA 1.008 59.194 58.200 -0.024 0.000 0.988 11 S CB -0.251 62.928 63.200 -0.035 0.000 0.838 11 S HN 0.491 nan 8.310 nan 0.000 0.462 12 A N 1.359 124.220 122.820 0.068 0.000 1.930 12 A HA 0.043 4.379 4.320 0.027 0.000 0.217 12 A C 2.113 179.793 177.584 0.160 0.000 1.175 12 A CA 1.031 53.154 52.037 0.143 0.000 0.627 12 A CB -0.675 18.498 19.000 0.289 0.000 0.815 12 A HN 0.438 nan 8.150 nan 0.000 0.443 13 L N -0.824 120.502 121.223 0.172 0.000 2.093 13 L HA -0.175 4.181 4.340 0.027 0.000 0.208 13 L C 3.094 179.991 176.870 0.045 0.000 1.085 13 L CA 0.950 55.807 54.840 0.028 0.000 0.755 13 L CB -0.489 41.497 42.059 -0.122 0.000 0.904 13 L HN 0.441 nan 8.230 nan 0.000 0.435 14 A N 0.013 122.913 122.820 0.132 0.000 1.902 14 A HA -0.195 4.141 4.320 0.027 0.000 0.217 14 A C 2.505 180.142 177.584 0.088 0.000 1.181 14 A CA 1.844 53.973 52.037 0.153 0.000 0.623 14 A CB -0.686 18.402 19.000 0.148 0.000 0.818 14 A HN 0.409 nan 8.150 nan 0.000 0.443 15 A N -0.313 122.540 122.820 0.055 0.000 1.898 15 A HA 0.236 4.572 4.320 0.027 0.000 0.216 15 A C 2.502 180.081 177.584 -0.008 0.000 1.181 15 A CA 1.902 53.948 52.037 0.015 0.000 0.620 15 A CB -0.982 18.020 19.000 0.004 0.000 0.819 15 A HN 1.031 nan 8.150 nan 0.000 0.442 16 A N -0.050 122.779 122.820 0.014 0.000 1.902 16 A HA 0.168 4.504 4.320 0.027 0.000 0.217 16 A C 2.489 180.086 177.584 0.022 0.000 1.181 16 A CA 2.036 54.079 52.037 0.009 0.000 0.623 16 A CB -0.978 18.070 19.000 0.079 0.000 0.818 16 A HN 1.018 nan 8.150 nan 0.000 0.443 17 A N -0.520 122.349 122.820 0.082 0.000 1.902 17 A HA -0.071 4.265 4.320 0.027 0.000 0.217 17 A C 2.445 180.036 177.584 0.012 0.000 1.181 17 A CA 2.101 54.230 52.037 0.152 0.000 0.623 17 A CB -0.832 18.343 19.000 0.292 0.000 0.818 17 A HN 0.456 nan 8.150 nan 0.000 0.443 18 S N -0.166 115.533 115.700 -0.001 0.000 2.368 18 S HA 0.018 4.504 4.470 0.027 0.000 0.224 18 S C 2.281 176.798 174.600 -0.138 0.000 1.029 18 S CA 1.075 59.248 58.200 -0.045 0.000 0.988 18 S CB -0.410 62.778 63.200 -0.021 0.000 0.838 18 S HN 0.785 nan 8.310 nan 0.000 0.462 19 A N 1.529 124.241 122.820 -0.180 0.000 1.930 19 A HA 0.199 4.535 4.320 0.027 0.000 0.217 19 A C 2.327 179.653 177.584 -0.430 0.000 1.175 19 A CA 1.525 53.365 52.037 -0.329 0.000 0.627 19 A CB -0.962 17.830 19.000 -0.346 0.000 0.815 19 A HN 0.496 nan 8.150 nan 0.000 0.443 20 A N -0.919 121.704 122.820 -0.328 0.000 1.930 20 A HA -0.174 4.162 4.320 0.027 0.000 0.217 20 A C 2.131 179.359 177.584 -0.593 0.000 1.175 20 A CA 1.989 53.793 52.037 -0.388 0.000 0.627 20 A CB -0.483 18.230 19.000 -0.479 0.000 0.815 20 A HN 0.531 nan 8.150 nan 0.000 0.443 21 Q N -0.158 119.299 119.800 -0.571 0.000 2.084 21 Q HA -0.130 4.226 4.340 0.027 0.000 0.202 21 Q C 2.295 178.215 176.000 -0.133 0.000 0.978 21 Q CA 2.005 57.601 55.803 -0.346 0.000 0.844 21 Q CB -0.394 28.277 28.738 -0.112 0.000 0.898 21 Q HN 0.593 nan 8.270 nan 0.000 0.426 22 S N -1.357 114.258 115.700 -0.141 0.000 2.368 22 S HA -0.146 4.340 4.470 0.027 0.000 0.224 22 S C 1.610 176.220 174.600 0.017 0.000 1.029 22 S CA 0.933 59.086 58.200 -0.077 0.000 0.988 22 S CB -0.416 62.695 63.200 -0.148 0.000 0.838 22 S HN 0.524 nan 8.310 nan 0.000 0.462 23 Y N 1.768 122.017 120.300 -0.085 0.000 2.097 23 Y HA -0.088 4.477 4.550 0.026 0.000 0.282 23 Y C 2.663 178.576 175.900 0.021 0.000 1.152 23 Y CA 0.767 58.834 58.100 -0.055 0.000 1.136 23 Y CB -1.181 37.235 38.460 -0.073 0.000 0.975 23 Y HN 0.100 nan 8.280 nan 0.000 0.498 24 V N -0.274 119.777 119.914 0.230 0.000 2.343 24 V HA -0.323 3.814 4.120 0.027 0.000 0.247 24 V C 2.543 178.800 176.094 0.272 0.000 1.051 24 V CA 1.628 64.131 62.300 0.338 0.000 1.036 24 V CB -1.457 30.556 31.823 0.316 0.000 0.654 24 V HN 0.429 nan 8.190 nan 0.000 0.451 25 A N -0.419 122.506 122.820 0.175 0.000 1.877 25 A HA -0.259 4.077 4.320 0.027 0.000 0.216 25 A C 2.358 180.025 177.584 0.137 0.000 1.186 25 A CA 1.935 54.060 52.037 0.148 0.000 0.620 25 A CB -0.526 18.534 19.000 0.100 0.000 0.822 25 A HN 0.511 nan 8.150 nan 0.000 0.443 26 E N 0.336 120.606 120.200 0.118 0.000 2.106 26 E HA -0.119 4.247 4.350 0.027 0.000 0.192 26 E C 2.194 178.856 176.600 0.102 0.000 0.984 26 E CA 1.424 57.888 56.400 0.106 0.000 0.806 26 E CB -0.185 29.569 29.700 0.088 0.000 0.750 26 E HN 0.519 nan 8.360 nan 0.000 0.458 27 S N 1.087 116.811 115.700 0.040 0.000 2.368 27 S HA -0.157 4.329 4.470 0.027 0.000 0.225 27 S C 1.917 176.540 174.600 0.039 0.000 1.030 27 S CA 1.028 59.188 58.200 -0.066 0.000 0.999 27 S CB -0.324 62.657 63.200 -0.365 0.000 0.844 27 S HN 0.248 nan 8.310 nan 0.000 0.459 28 L N 1.834 123.114 121.223 0.096 0.000 2.017 28 L HA -0.030 4.326 4.340 0.027 0.000 0.208 28 L C 2.394 179.388 176.870 0.207 0.000 1.073 28 L CA 2.083 57.036 54.840 0.189 0.000 0.745 28 L CB -1.170 41.036 42.059 0.245 0.000 0.894 28 L HN 0.296 nan 8.230 nan 0.000 0.432 29 S N -1.679 114.138 115.700 0.195 0.000 2.370 29 S HA -0.312 4.174 4.470 0.027 0.000 0.226 29 S C 2.145 176.900 174.600 0.258 0.000 1.033 29 S CA 1.530 59.844 58.200 0.190 0.000 1.011 29 S CB -0.766 62.528 63.200 0.156 0.000 0.852 29 S HN 0.643 nan 8.310 nan 0.000 0.457 30 Y N 1.669 122.085 120.300 0.193 0.000 2.128 30 Y HA -0.101 4.465 4.550 0.027 0.000 0.284 30 Y C 2.012 178.165 175.900 0.422 0.000 1.154 30 Y CA 2.035 60.307 58.100 0.286 0.000 1.149 30 Y CB -0.332 38.202 38.460 0.123 0.000 0.976 30 Y HN 0.258 nan 8.280 nan 0.000 0.505 31 L N -0.042 121.537 121.223 0.593 0.000 2.191 31 L HA -0.251 4.105 4.340 0.027 0.000 0.212 31 L C 2.353 179.487 176.870 0.440 0.000 1.103 31 L CA 1.377 56.536 54.840 0.532 0.000 0.769 31 L CB -0.518 41.699 42.059 0.263 0.000 0.908 31 L HN 0.363 nan 8.230 nan 0.000 0.438 32 Q N -0.803 119.170 119.800 0.288 0.000 2.245 32 Q HA -0.117 4.240 4.340 0.027 0.000 0.201 32 Q C 2.083 178.165 176.000 0.138 0.000 0.955 32 Q CA 1.806 57.733 55.803 0.206 0.000 0.870 32 Q CB 0.058 28.885 28.738 0.147 0.000 0.945 32 Q HN 0.615 nan 8.270 nan 0.000 0.461 33 T N -3.486 111.128 114.554 0.100 0.000 3.044 33 T HA 0.046 4.412 4.350 0.027 0.000 0.250 33 T C 0.078 174.611 174.700 -0.277 0.000 1.081 33 T CA -0.072 61.975 62.100 -0.089 0.000 1.040 33 T CB 0.048 68.820 68.868 -0.161 0.000 0.962 33 T HN 0.091 nan 8.240 nan 0.000 0.506 34 H N 2.037 121.026 119.070 -0.136 0.000 2.638 34 H HA 0.485 5.058 4.556 0.027 0.000 0.303 34 H C 0.442 175.666 175.328 -0.175 0.000 1.034 34 H CA -0.317 55.612 56.048 -0.198 0.000 1.225 34 H CB 1.202 30.775 29.762 -0.315 0.000 1.394 34 H HN 0.249 nan 8.280 nan 0.000 0.477 35 T N 0.244 114.659 114.554 -0.232 0.000 3.293 35 T HA 0.742 5.108 4.350 0.027 0.000 0.276 35 T C 0.330 174.574 174.700 -0.760 0.000 1.003 35 T CA -0.334 61.524 62.100 -0.404 0.000 0.916 35 T CB -0.091 68.647 68.868 -0.216 0.000 1.134 35 T HN 0.572 nan 8.240 nan 0.000 0.530 36 A N 0.659 122.867 122.820 -1.019 0.000 2.610 36 A HA 0.896 5.232 4.320 0.027 0.000 0.291 36 A C -0.289 176.732 177.584 -0.937 0.000 1.086 36 A CA -0.751 50.586 52.037 -1.166 0.000 0.677 36 A CB 0.491 19.184 19.000 -0.511 0.000 1.278 36 A HN 0.861 nan 8.150 nan 0.000 0.414 37 A N 0.702 123.159 122.820 -0.606 0.000 2.567 37 A HA 0.534 4.870 4.320 0.027 0.000 0.240 37 A C 0.667 178.257 177.584 0.009 0.000 1.053 37 A CA 1.197 53.161 52.037 -0.121 0.000 0.755 37 A CB -0.757 18.256 19.000 0.022 0.000 0.978 37 A HN 2.224 nan 8.150 nan 0.000 0.507 38 T N 0.216 114.877 114.554 0.178 0.000 2.883 38 T HA 0.627 4.993 4.350 0.027 0.000 0.301 38 T C -2.501 172.339 174.700 0.233 0.000 1.158 38 T CA -1.437 60.792 62.100 0.214 0.000 1.007 38 T CB 1.724 70.783 68.868 0.319 0.000 1.186 38 T HN 0.170 nan 8.240 nan 0.000 0.499 39 P HA -0.072 nan 4.420 nan 0.000 0.215 39 P C 1.655 178.994 177.300 0.066 0.000 1.157 39 P CA 0.960 64.107 63.100 0.079 0.000 0.874 39 P CB 0.106 31.833 31.700 0.045 0.000 0.790 40 R N -1.650 118.917 120.500 0.112 0.000 2.091 40 R HA -0.210 4.147 4.340 0.027 0.000 0.238 40 R C 2.396 178.863 176.300 0.278 0.000 1.136 40 R CA 1.496 57.643 56.100 0.079 0.000 0.959 40 R CB -0.905 29.287 30.300 -0.180 0.000 0.856 40 R HN 0.174 nan 8.270 nan 0.000 0.437 41 Y N 0.951 121.438 120.300 0.311 0.000 2.109 41 Y HA -0.217 4.350 4.550 0.027 0.000 0.285 41 Y C 2.651 178.677 175.900 0.211 0.000 1.131 41 Y CA 2.401 60.744 58.100 0.405 0.000 1.121 41 Y CB -0.557 38.219 38.460 0.527 0.000 0.987 41 Y HN 0.232 nan 8.280 nan 0.000 0.495 42 T N -3.155 111.625 114.554 0.377 0.000 2.833 42 T HA -0.177 4.189 4.350 0.027 0.000 0.269 42 T C 1.753 176.391 174.700 -0.103 0.000 1.054 42 T CA 1.835 64.047 62.100 0.187 0.000 1.135 42 T CB -1.095 67.899 68.868 0.210 0.000 0.869 42 T HN 0.379 nan 8.240 nan 0.000 0.466 43 T N 0.346 114.738 114.554 -0.270 0.000 2.759 43 T HA -0.048 4.319 4.350 0.027 0.000 0.269 43 T C 1.166 175.348 174.700 -0.863 0.000 1.042 43 T CA 1.593 63.307 62.100 -0.644 0.000 1.140 43 T CB -0.395 67.919 68.868 -0.924 0.000 0.864 43 T HN 0.735 nan 8.240 nan 0.000 0.455 44 W N -1.024 120.093 121.300 -0.305 0.000 2.915 44 W HA 0.414 5.092 4.660 0.030 0.000 0.276 44 W C 1.177 177.296 176.519 -0.666 0.000 1.215 44 W CA -0.621 56.406 57.345 -0.530 0.000 1.514 44 W CB 0.240 29.245 29.460 -0.759 0.000 1.017 44 W HN 0.123 nan 8.180 nan 0.000 0.598 45 F N 0.255 120.078 119.950 -0.210 0.000 2.706 45 F HA 0.470 5.012 4.527 0.026 0.000 0.313 45 F C 1.453 177.135 175.800 -0.198 0.000 1.096 45 F CA 0.205 57.986 58.000 -0.365 0.000 1.219 45 F CB 0.168 38.621 39.000 -0.912 0.000 1.051 45 F HN -0.092 nan 8.300 nan 0.000 0.568 46 G N 0.612 109.426 108.800 0.023 0.000 2.741 46 G HA2 -0.238 3.738 3.960 0.027 0.000 0.222 46 G HA3 -0.238 3.738 3.960 0.027 0.000 0.222 46 G C -0.246 174.784 174.900 0.216 0.000 1.364 46 G CA -0.707 44.445 45.100 0.088 0.000 0.866 46 G HN 0.103 nan 8.290 nan 0.000 0.555 47 S N -0.293 115.511 115.700 0.173 0.000 2.593 47 S HA 0.167 4.653 4.470 0.027 0.000 0.300 47 S C 0.204 174.980 174.600 0.293 0.000 1.267 47 S CA 0.400 58.724 58.200 0.205 0.000 1.065 47 S CB 0.355 63.630 63.200 0.124 0.000 0.807 47 S HN 0.839 nan 8.310 nan 0.000 0.499 48 Y N 5.069 125.482 120.300 0.189 0.000 2.496 48 Y HA 0.412 4.978 4.550 0.027 0.000 0.334 48 Y C 0.201 176.118 175.900 0.028 0.000 1.080 48 Y CA -0.233 57.916 58.100 0.081 0.000 1.355 48 Y CB 0.071 38.448 38.460 -0.137 0.000 1.193 48 Y HN 0.571 nan 8.280 nan 0.000 0.523 49 I N 1.605 122.019 120.570 -0.261 0.000 2.656 49 I HA 0.399 4.585 4.170 0.027 0.000 0.292 49 I C 0.368 176.288 176.117 -0.328 0.000 1.144 49 I CA -0.780 60.444 61.300 -0.126 0.000 1.038 49 I CB 2.204 40.189 38.000 -0.025 0.000 1.244 49 I HN 0.456 nan 8.210 nan 0.000 0.420 50 S N 2.604 118.225 115.700 -0.132 0.000 2.374 50 S HA -0.224 4.262 4.470 0.027 0.000 0.227 50 S C 1.836 176.401 174.600 -0.058 0.000 1.037 50 S CA 2.186 60.341 58.200 -0.075 0.000 1.024 50 S CB -0.318 62.902 63.200 0.033 0.000 0.861 50 S HN 0.857 nan 8.310 nan 0.000 0.456 51 S N 1.260 116.928 115.700 -0.054 0.000 2.359 51 S HA -0.149 4.337 4.470 0.027 0.000 0.223 51 S C 2.001 176.555 174.600 -0.078 0.000 1.039 51 S CA 1.197 59.369 58.200 -0.047 0.000 1.042 51 S CB -0.216 62.964 63.200 -0.033 0.000 0.915 51 S HN 0.466 nan 8.310 nan 0.000 0.439 52 R N -0.394 120.052 120.500 -0.091 0.000 2.092 52 R HA -0.057 4.299 4.340 0.027 0.000 0.231 52 R C 2.512 178.730 176.300 -0.137 0.000 1.119 52 R CA 1.327 57.363 56.100 -0.107 0.000 0.970 52 R CB -0.669 29.602 30.300 -0.050 0.000 0.864 52 R HN 0.653 nan 8.270 nan 0.000 0.440 53 H N 0.439 119.359 119.070 -0.250 0.000 2.387 53 H HA -0.011 4.562 4.556 0.028 0.000 0.299 53 H C 1.576 176.816 175.328 -0.147 0.000 1.090 53 H CA 1.605 57.518 56.048 -0.226 0.000 1.332 53 H CB 0.355 29.798 29.762 -0.531 0.000 1.386 53 H HN 0.040 nan 8.280 nan 0.000 0.516 54 S N -0.197 115.419 115.700 -0.140 0.000 2.382 54 S HA -0.117 4.369 4.470 0.027 0.000 0.228 54 S C 2.160 176.622 174.600 -0.230 0.000 1.027 54 S CA 1.500 59.612 58.200 -0.146 0.000 0.991 54 S CB -0.262 62.911 63.200 -0.045 0.000 0.823 54 S HN 0.528 nan 8.310 nan 0.000 0.469 55 T N 2.385 116.776 114.554 -0.271 0.000 2.674 55 T HA -0.118 4.248 4.350 0.027 0.000 0.265 55 T C 2.160 176.423 174.700 -0.728 0.000 1.039 55 T CA 1.751 63.603 62.100 -0.414 0.000 1.150 55 T CB -0.635 68.027 68.868 -0.344 0.000 0.864 55 T HN 0.451 nan 8.240 nan 0.000 0.427 56 V N 0.558 120.083 119.914 -0.648 0.000 2.427 56 V HA -0.016 4.120 4.120 0.027 0.000 0.248 56 V C 2.367 178.329 176.094 -0.220 0.000 1.051 56 V CA 1.191 63.127 62.300 -0.606 0.000 1.048 56 V CB -1.183 30.035 31.823 -1.008 0.000 0.666 56 V HN 0.298 nan 8.190 nan 0.000 0.456 57 L N 0.607 121.659 121.223 -0.285 0.000 2.083 57 L HA -0.119 4.237 4.340 0.027 0.000 0.209 57 L C 2.542 179.415 176.870 0.005 0.000 1.083 57 L CA 2.506 57.270 54.840 -0.128 0.000 0.752 57 L CB -1.032 40.864 42.059 -0.271 0.000 0.899 57 L HN 0.492 nan 8.230 nan 0.000 0.433 58 Q N -0.837 118.920 119.800 -0.072 0.000 2.079 58 Q HA -0.202 4.154 4.340 0.027 0.000 0.200 58 Q C 2.162 178.238 176.000 0.127 0.000 0.974 58 Q CA 2.130 57.942 55.803 0.014 0.000 0.840 58 Q CB -0.358 28.367 28.738 -0.021 0.000 0.898 58 Q HN 0.734 nan 8.270 nan 0.000 0.430 59 H N -1.888 117.187 119.070 0.009 0.000 2.319 59 H HA -0.177 4.395 4.556 0.028 0.000 0.299 59 H C 1.557 176.846 175.328 -0.066 0.000 1.092 59 H CA 1.405 57.423 56.048 -0.050 0.000 1.302 59 H CB -0.050 29.662 29.762 -0.082 0.000 1.373 59 H HN 0.331 nan 8.280 nan 0.000 0.497 60 Y N 0.242 120.685 120.300 0.239 0.000 2.314 60 Y HA -0.154 4.412 4.550 0.027 0.000 0.293 60 Y C 2.775 178.787 175.900 0.187 0.000 1.129 60 Y CA 1.063 59.297 58.100 0.223 0.000 1.201 60 Y CB -0.077 38.510 38.460 0.212 0.000 0.999 60 Y HN 0.124 nan 8.280 nan 0.000 0.541 61 T N -0.422 114.292 114.554 0.266 0.000 2.777 61 T HA -0.163 4.203 4.350 0.027 0.000 0.266 61 T C 1.271 176.069 174.700 0.163 0.000 1.040 61 T CA 1.653 63.867 62.100 0.189 0.000 1.141 61 T CB -0.266 68.680 68.868 0.130 0.000 0.868 61 T HN 0.311 nan 8.240 nan 0.000 0.444 62 D N 0.934 121.423 120.400 0.148 0.000 2.103 62 D HA 0.040 4.696 4.640 0.027 0.000 0.199 62 D C 2.106 178.503 176.300 0.161 0.000 0.978 62 D CA 0.929 55.001 54.000 0.119 0.000 0.829 62 D CB -0.262 40.595 40.800 0.095 0.000 0.981 62 D HN 0.353 nan 8.370 nan 0.000 0.464 63 M N 0.378 120.098 119.600 0.201 0.000 2.213 63 M HA -0.152 4.344 4.480 0.027 0.000 0.263 63 M C 1.802 178.325 176.300 0.370 0.000 1.062 63 M CA 0.841 56.319 55.300 0.296 0.000 1.105 63 M CB -0.232 32.544 32.600 0.292 0.000 1.385 63 M HN -0.076 nan 8.290 nan 0.000 0.417 64 N N 0.353 119.240 118.700 0.312 0.000 2.289 64 N HA -0.128 4.628 4.740 0.027 0.000 0.184 64 N C 1.572 177.215 175.510 0.222 0.000 1.016 64 N CA 1.628 54.847 53.050 0.281 0.000 0.872 64 N CB 0.017 38.647 38.487 0.239 0.000 0.973 64 N HN 0.317 nan 8.380 nan 0.000 0.433 65 S N -1.727 114.081 115.700 0.181 0.000 2.562 65 S HA 0.108 4.595 4.470 0.027 0.000 0.221 65 S C 0.424 175.101 174.600 0.128 0.000 0.975 65 S CA -0.483 57.792 58.200 0.124 0.000 0.918 65 S CB -0.487 62.757 63.200 0.073 0.000 0.772 65 S HN 0.238 nan 8.310 nan 0.000 0.531 66 N N 2.009 120.822 118.700 0.189 0.000 2.503 66 N HA 0.154 4.910 4.740 0.027 0.000 0.267 66 N C -1.412 174.182 175.510 0.141 0.000 1.214 66 N CA -0.191 52.977 53.050 0.196 0.000 0.959 66 N CB 0.586 39.147 38.487 0.123 0.000 1.142 66 N HN 0.177 nan 8.380 nan 0.000 0.455 67 D N 1.999 122.445 120.400 0.077 0.000 2.477 67 D HA 0.150 4.806 4.640 0.027 0.000 0.239 67 D C 0.258 176.462 176.300 -0.159 0.000 1.102 67 D CA -0.535 53.494 54.000 0.050 0.000 0.901 67 D CB 0.047 40.885 40.800 0.064 0.000 1.026 67 D HN 0.314 nan 8.370 nan 0.000 0.515 68 F N 1.489 121.216 119.950 -0.370 0.000 2.161 68 F HA -0.198 4.345 4.527 0.027 0.000 0.300 68 F C 2.710 178.325 175.800 -0.308 0.000 1.089 68 F CA 1.401 58.974 58.000 -0.712 0.000 1.282 68 F CB -0.407 38.361 39.000 -0.385 0.000 1.010 68 F HN 0.404 nan 8.300 nan 0.000 0.485 69 S N -1.055 114.694 115.700 0.083 0.000 2.474 69 S HA -0.124 4.362 4.470 0.027 0.000 0.235 69 S C 1.747 176.386 174.600 0.065 0.000 0.997 69 S CA 0.910 59.184 58.200 0.123 0.000 0.949 69 S CB -0.802 62.461 63.200 0.106 0.000 0.766 69 S HN 0.361 nan 8.310 nan 0.000 0.517 70 S N -0.784 114.917 115.700 0.001 0.000 2.540 70 S HA 0.303 4.789 4.470 0.027 0.000 0.218 70 S C 0.258 174.821 174.600 -0.061 0.000 0.977 70 S CA -0.950 57.238 58.200 -0.020 0.000 0.918 70 S CB -0.717 62.489 63.200 0.010 0.000 0.806 70 S HN 0.589 nan 8.310 nan 0.000 0.496 71 Y N 2.045 122.129 120.300 -0.360 0.000 2.457 71 Y HA 0.203 4.765 4.550 0.019 0.000 0.341 71 Y C 0.764 176.122 175.900 -0.904 0.000 1.240 71 Y CA -0.503 57.180 58.100 -0.695 0.000 1.437 71 Y CB 0.629 38.525 38.460 -0.940 0.000 1.328 71 Y HN 0.186 nan 8.280 nan 0.000 0.588 72 S N 3.131 118.405 115.700 -0.709 0.000 2.499 72 S HA 0.416 4.902 4.470 0.027 0.000 0.279 72 S C -1.036 173.095 174.600 -0.780 0.000 1.219 72 S CA -0.560 57.271 58.200 -0.616 0.000 1.062 72 S CB 0.277 63.231 63.200 -0.411 0.000 0.978 72 S HN 0.368 nan 8.310 nan 0.000 0.489 73 F N 1.609 121.419 119.950 -0.233 0.000 2.508 73 F HA 0.427 4.963 4.527 0.015 0.000 0.325 73 F C 0.346 176.072 175.800 -0.122 0.000 1.090 73 F CA -0.859 57.045 58.000 -0.160 0.000 0.945 73 F CB 1.486 40.510 39.000 0.041 0.000 1.156 73 F HN 0.386 nan 8.300 nan 0.000 0.463 74 D N 1.921 122.313 120.400 -0.014 0.000 2.593 74 D HA 0.292 4.948 4.640 0.027 0.000 0.251 74 D C -0.827 175.539 176.300 0.110 0.000 1.140 74 D CA -0.332 53.670 54.000 0.004 0.000 0.855 74 D CB 1.869 42.573 40.800 -0.160 0.000 1.267 74 D HN 0.623 nan 8.370 nan 0.000 0.532 75 c N 3.248 121.955 118.600 0.178 0.000 2.647 75 c HA 0.128 4.715 4.570 0.027 0.000 0.296 75 c C 2.116 176.322 174.090 0.192 0.000 1.403 75 c CA -0.061 56.410 56.329 0.237 0.000 1.781 75 c CB -1.522 41.134 42.510 0.242 0.000 2.464 75 c HN 0.730 nan 8.230 nan 0.000 0.559 76 T N -2.776 111.885 114.554 0.178 0.000 2.942 76 T HA -0.086 4.280 4.350 0.027 0.000 0.265 76 T C 0.995 175.794 174.700 0.165 0.000 1.062 76 T CA 0.371 62.564 62.100 0.156 0.000 1.139 76 T CB -0.390 68.571 68.868 0.156 0.000 0.883 76 T HN 0.551 nan 8.240 nan 0.000 0.468 77 c N 4.232 122.952 118.600 0.199 0.000 2.634 77 c HA 0.469 5.056 4.570 0.027 0.000 0.418 77 c C 1.821 176.016 174.090 0.176 0.000 1.373 77 c CA 0.428 56.877 56.329 0.199 0.000 1.756 77 c CB -0.300 42.376 42.510 0.277 0.000 2.589 77 c HN 0.707 nan 8.230 nan 0.000 0.602 78 T N 2.719 117.353 114.554 0.133 0.000 3.182 78 T HA 0.424 4.791 4.350 0.027 0.000 0.277 78 T C 0.290 175.036 174.700 0.077 0.000 1.013 78 T CA 0.292 62.462 62.100 0.116 0.000 0.900 78 T CB -0.169 68.751 68.868 0.088 0.000 1.098 78 T HN 1.150 nan 8.240 nan 0.000 0.543 79 A N 1.105 123.966 122.820 0.068 0.000 2.484 79 A HA 0.719 5.055 4.320 0.027 0.000 0.268 79 A C 1.717 179.296 177.584 -0.008 0.000 1.114 79 A CA 0.066 52.119 52.037 0.027 0.000 0.780 79 A CB -0.191 18.824 19.000 0.025 0.000 1.061 79 A HN 0.659 nan 8.150 nan 0.000 0.505 80 A N 2.996 125.801 122.820 -0.024 0.000 2.014 80 A HA 0.162 4.498 4.320 0.027 0.000 0.218 80 A C 2.008 179.513 177.584 -0.131 0.000 1.163 80 A CA 1.754 53.753 52.037 -0.064 0.000 0.652 80 A CB -0.497 18.478 19.000 -0.041 0.000 0.808 80 A HN 1.189 nan 8.150 nan 0.000 0.449 81 G N -1.472 107.267 108.800 -0.102 0.000 2.623 81 G HA2 0.251 4.227 3.960 0.027 0.000 0.214 81 G HA3 0.251 4.227 3.960 0.027 0.000 0.214 81 G C 0.555 175.361 174.900 -0.157 0.000 1.138 81 G CA 0.900 45.926 45.100 -0.123 0.000 0.794 81 G HN 0.384 nan 8.290 nan 0.000 0.535 82 T N 0.350 114.827 114.554 -0.128 0.000 2.829 82 T HA 0.434 4.800 4.350 0.027 0.000 0.282 82 T C 0.322 174.953 174.700 -0.115 0.000 0.990 82 T CA -0.524 61.532 62.100 -0.073 0.000 1.028 82 T CB 1.733 70.609 68.868 0.014 0.000 0.951 82 T HN 0.011 nan 8.240 nan 0.000 0.460 83 F N 1.543 121.440 119.950 -0.088 0.000 2.147 83 F HA 0.464 5.005 4.527 0.024 0.000 0.291 83 F C 1.503 177.274 175.800 -0.047 0.000 1.093 83 F CA 0.768 58.737 58.000 -0.051 0.000 1.263 83 F CB 0.159 39.110 39.000 -0.082 0.000 1.036 83 F HN 0.687 nan 8.300 nan 0.000 0.481 84 A N -1.840 121.064 122.820 0.140 0.000 2.540 84 A HA 0.599 4.936 4.320 0.027 0.000 0.291 84 A C -2.055 175.590 177.584 0.102 0.000 1.083 84 A CA -0.475 51.564 52.037 0.004 0.000 0.650 84 A CB 0.612 19.542 19.000 -0.117 0.000 1.292 84 A HN 0.283 nan 8.150 nan 0.000 0.435 85 Y N -2.135 118.154 120.300 -0.019 0.000 2.656 85 Y HA 0.800 5.370 4.550 0.034 0.000 0.334 85 Y C -0.760 175.097 175.900 -0.072 0.000 1.179 85 Y CA -0.805 57.249 58.100 -0.077 0.000 1.050 85 Y CB 0.963 39.327 38.460 -0.161 0.000 1.308 85 Y HN 1.816 nan 8.280 nan 0.000 0.456 86 V N -1.498 118.422 119.914 0.011 0.000 3.206 86 V HA 0.636 4.772 4.120 0.027 0.000 0.305 86 V C -2.053 173.903 176.094 -0.229 0.000 1.257 86 V CA -1.515 60.733 62.300 -0.085 0.000 1.057 86 V CB 2.125 33.805 31.823 -0.239 0.000 1.075 86 V HN 0.886 nan 8.190 nan 0.000 0.443 87 Y N 1.227 121.661 120.300 0.224 0.000 2.342 87 Y HA 0.496 5.057 4.550 0.019 0.000 0.338 87 Y C -1.839 174.177 175.900 0.193 0.000 0.965 87 Y CA -1.811 56.375 58.100 0.143 0.000 1.159 87 Y CB 2.072 40.616 38.460 0.140 0.000 1.157 87 Y HN 0.458 nan 8.280 nan 0.000 0.486 88 P HA -0.212 nan 4.420 nan 0.000 0.217 88 P C 0.639 178.122 177.300 0.305 0.000 1.151 88 P CA 1.591 64.830 63.100 0.230 0.000 0.849 88 P CB 0.328 32.081 31.700 0.088 0.000 0.787 89 N N -1.524 117.313 118.700 0.228 0.000 2.398 89 N HA -0.006 4.750 4.740 0.027 0.000 0.188 89 N C 0.582 176.177 175.510 0.143 0.000 1.122 89 N CA 0.358 53.501 53.050 0.154 0.000 0.866 89 N CB 0.105 38.642 38.487 0.085 0.000 0.970 89 N HN 0.150 nan 8.380 nan 0.000 0.462 90 R N 0.689 121.319 120.500 0.216 0.000 2.477 90 R HA 0.170 4.526 4.340 0.027 0.000 0.285 90 R C -0.948 175.335 176.300 -0.029 0.000 1.415 90 R CA -0.575 55.601 56.100 0.127 0.000 1.446 90 R CB -0.101 30.314 30.300 0.192 0.000 1.110 90 R HN -0.093 nan 8.270 nan 0.000 0.590 91 F N 1.597 121.314 119.950 -0.387 0.000 2.595 91 F HA 0.202 4.747 4.527 0.030 0.000 0.359 91 F C 1.398 176.623 175.800 -0.958 0.000 1.147 91 F CA 2.220 59.600 58.000 -1.032 0.000 1.341 91 F CB 0.875 39.451 39.000 -0.707 0.000 1.104 91 F HN 0.752 nan 8.300 nan 0.000 0.603 92 G N 2.676 109.863 108.800 -2.690 0.000 2.176 92 G HA2 -0.237 3.739 3.960 0.027 0.000 0.253 92 G HA3 -0.237 3.739 3.960 0.027 0.000 0.253 92 G C 0.152 174.333 174.900 -1.198 0.000 0.979 92 G CA 0.219 44.187 45.100 -1.886 0.000 0.641 92 G HN 0.898 nan 8.290 nan 0.000 0.530 93 T N 0.712 114.790 114.554 -0.794 0.000 2.792 93 T HA 0.609 4.975 4.350 0.027 0.000 0.280 93 T C -0.260 174.172 174.700 -0.447 0.000 0.990 93 T CA -0.362 61.389 62.100 -0.582 0.000 0.960 93 T CB 2.629 71.256 68.868 -0.401 0.000 0.939 93 T HN 0.532 nan 8.240 nan 0.000 0.439 94 V N 3.972 123.567 119.914 -0.532 0.000 2.495 94 V HA 0.440 4.576 4.120 0.027 0.000 0.298 94 V C -1.249 174.564 176.094 -0.469 0.000 1.031 94 V CA -1.016 61.098 62.300 -0.310 0.000 0.871 94 V CB 1.247 33.079 31.823 0.014 0.000 0.988 94 V HN 0.814 nan 8.190 nan 0.000 0.432 95 Y N 4.580 124.621 120.300 -0.432 0.000 2.353 95 Y HA 0.547 5.122 4.550 0.042 0.000 0.340 95 Y C -0.064 175.521 175.900 -0.525 0.000 0.972 95 Y CA -1.000 56.750 58.100 -0.584 0.000 1.157 95 Y CB 1.086 38.768 38.460 -1.297 0.000 1.157 95 Y HN 0.304 nan 8.280 nan 0.000 0.495 96 L N 3.496 124.582 121.223 -0.228 0.000 2.334 96 L HA 0.428 4.785 4.340 0.027 0.000 0.277 96 L C 0.244 177.072 176.870 -0.071 0.000 1.075 96 L CA -0.486 54.152 54.840 -0.337 0.000 0.804 96 L CB 0.649 42.367 42.059 -0.568 0.000 1.174 96 L HN 0.768 nan 8.230 nan 0.000 0.438 97 c N 0.213 118.764 118.600 -0.080 0.000 2.857 97 c HA 0.603 5.189 4.570 0.027 0.000 0.397 97 c C 2.032 176.136 174.090 0.024 0.000 1.558 97 c CA -0.032 56.329 56.329 0.054 0.000 1.694 97 c CB 1.125 43.677 42.510 0.070 0.000 2.120 97 c HN 0.996 nan 8.230 nan 0.000 0.475 98 G N 0.435 109.275 108.800 0.067 0.000 2.476 98 G HA2 -0.124 3.852 3.960 0.027 0.000 0.218 98 G HA3 -0.124 3.852 3.960 0.027 0.000 0.218 98 G C 1.625 176.490 174.900 -0.058 0.000 1.164 98 G CA 1.315 46.468 45.100 0.089 0.000 0.768 98 G HN 1.006 nan 8.290 nan 0.000 0.560 99 A N -0.126 122.540 122.820 -0.257 0.000 2.070 99 A HA 0.104 4.440 4.320 0.027 0.000 0.220 99 A C 2.095 179.396 177.584 -0.472 0.000 1.159 99 A CA 1.347 53.071 52.037 -0.520 0.000 0.656 99 A CB -0.482 17.864 19.000 -1.089 0.000 0.800 99 A HN 0.386 nan 8.150 nan 0.000 0.453 100 F N -0.748 118.878 119.950 -0.540 0.000 2.171 100 F HA -0.161 4.387 4.527 0.035 0.000 0.300 100 F C 1.740 177.189 175.800 -0.584 0.000 1.090 100 F CA 1.655 59.321 58.000 -0.558 0.000 1.293 100 F CB -0.314 38.145 39.000 -0.902 0.000 1.013 100 F HN 0.444 nan 8.300 nan 0.000 0.486 101 W N 0.327 121.691 121.300 0.107 0.000 2.800 101 W HA 0.043 4.713 4.660 0.016 0.000 0.249 101 W C 1.734 178.223 176.519 -0.049 0.000 1.294 101 W CA 0.178 57.537 57.345 0.024 0.000 1.402 101 W CB -0.296 29.197 29.460 0.054 0.000 1.126 101 W HN -0.136 nan 8.180 nan 0.000 0.652 102 K N -0.089 120.326 120.400 0.025 0.000 2.358 102 K HA 0.303 4.639 4.320 0.027 0.000 0.197 102 K C 0.647 177.226 176.600 -0.035 0.000 1.025 102 K CA -0.178 56.108 56.287 -0.002 0.000 1.104 102 K CB 0.438 32.916 32.500 -0.036 0.000 0.855 102 K HN -0.074 nan 8.250 nan 0.000 0.531 103 A N 3.030 125.797 122.820 -0.088 0.000 2.303 103 A HA 0.424 4.760 4.320 0.027 0.000 0.317 103 A C -2.406 175.109 177.584 -0.115 0.000 1.149 103 A CA -1.652 50.347 52.037 -0.063 0.000 0.822 103 A CB 0.265 19.253 19.000 -0.020 0.000 1.131 103 A HN -0.079 nan 8.150 nan 0.000 0.493 104 P HA 0.142 nan 4.420 nan 0.000 0.274 104 P C 0.607 177.843 177.300 -0.107 0.000 1.237 104 P CA -0.037 63.023 63.100 -0.065 0.000 0.793 104 P CB 0.601 32.283 31.700 -0.030 0.000 0.977 105 T N -0.352 114.148 114.554 -0.089 0.000 2.684 105 T HA -0.056 4.310 4.350 0.027 0.000 0.267 105 T C 1.065 175.712 174.700 -0.088 0.000 1.036 105 T CA 1.971 64.010 62.100 -0.102 0.000 1.148 105 T CB -0.561 68.262 68.868 -0.075 0.000 0.863 105 T HN 0.744 nan 8.240 nan 0.000 0.436 106 T N -1.731 112.790 114.554 -0.055 0.000 2.916 106 T HA 0.687 5.053 4.350 0.027 0.000 0.292 106 T C 0.130 174.861 174.700 0.052 0.000 1.064 106 T CA -0.172 61.927 62.100 -0.002 0.000 1.011 106 T CB 2.304 71.126 68.868 -0.077 0.000 1.152 106 T HN 0.644 nan 8.240 nan 0.000 0.510 107 G N 0.500 109.386 108.800 0.143 0.000 2.396 107 G HA2 0.146 4.122 3.960 0.027 0.000 0.254 107 G HA3 0.146 4.122 3.960 0.027 0.000 0.254 107 G C -0.436 174.487 174.900 0.039 0.000 1.248 107 G CA -0.485 44.660 45.100 0.075 0.000 1.033 107 G HN 1.040 nan 8.290 nan 0.000 0.502 108 T N 1.514 116.075 114.554 0.012 0.000 2.870 108 T HA 0.446 4.813 4.350 0.027 0.000 0.300 108 T C 0.287 174.994 174.700 0.012 0.000 0.989 108 T CA 1.193 63.300 62.100 0.013 0.000 1.139 108 T CB 0.594 69.457 68.868 -0.007 0.000 0.920 108 T HN 0.864 nan 8.240 nan 0.000 0.537 109 D N 1.539 121.942 120.400 0.004 0.000 2.708 109 D HA -0.144 4.512 4.640 0.027 0.000 0.236 109 D C 0.555 176.760 176.300 -0.157 0.000 1.146 109 D CA 1.039 54.943 54.000 -0.160 0.000 0.662 109 D CB -1.263 39.495 40.800 -0.071 0.000 1.059 109 D HN 0.681 nan 8.370 nan 0.000 0.428 110 S N -1.549 114.083 115.700 -0.114 0.000 2.681 110 S HA 0.343 4.829 4.470 0.027 0.000 0.270 110 S C 1.417 175.907 174.600 -0.184 0.000 1.209 110 S CA -0.606 57.536 58.200 -0.098 0.000 0.988 110 S CB 1.790 64.987 63.200 -0.005 0.000 1.006 110 S HN 0.165 nan 8.310 nan 0.000 0.558 111 Q N 0.310 119.928 119.800 -0.302 0.000 2.079 111 Q HA -0.062 4.294 4.340 0.027 0.000 0.200 111 Q C 2.514 178.475 176.000 -0.065 0.000 0.974 111 Q CA 1.461 56.942 55.803 -0.537 0.000 0.840 111 Q CB -0.614 27.652 28.738 -0.788 0.000 0.898 111 Q HN 0.894 nan 8.270 nan 0.000 0.430 112 A N 0.962 123.771 122.820 -0.018 0.000 1.902 112 A HA -0.109 4.227 4.320 0.027 0.000 0.217 112 A C 2.298 180.003 177.584 0.202 0.000 1.181 112 A CA 1.644 53.724 52.037 0.072 0.000 0.623 112 A CB -1.183 17.780 19.000 -0.061 0.000 0.818 112 A HN 0.479 nan 8.150 nan 0.000 0.443 113 G N -1.343 107.574 108.800 0.196 0.000 2.422 113 G HA2 -0.118 3.859 3.960 0.027 0.000 0.218 113 G HA3 -0.118 3.859 3.960 0.027 0.000 0.218 113 G C 1.528 176.424 174.900 -0.008 0.000 1.146 113 G CA 1.585 46.713 45.100 0.046 0.000 0.769 113 G HN 0.428 nan 8.290 nan 0.000 0.547 114 T N 1.394 115.938 114.554 -0.017 0.000 2.788 114 T HA -0.012 4.355 4.350 0.027 0.000 0.268 114 T C 2.394 177.190 174.700 0.159 0.000 1.044 114 T CA 0.717 62.810 62.100 -0.011 0.000 1.139 114 T CB -0.162 68.756 68.868 0.084 0.000 0.867 114 T HN 0.167 nan 8.240 nan 0.000 0.454 115 L N 0.653 122.039 121.223 0.271 0.000 2.141 115 L HA -0.057 4.299 4.340 0.027 0.000 0.209 115 L C 2.594 179.727 176.870 0.439 0.000 1.094 115 L CA 0.740 55.821 54.840 0.401 0.000 0.763 115 L CB -0.699 41.655 42.059 0.491 0.000 0.908 115 L HN 0.159 nan 8.230 nan 0.000 0.437 116 V N -0.481 119.605 119.914 0.287 0.000 2.307 116 V HA -0.328 3.809 4.120 0.027 0.000 0.245 116 V C 2.428 178.603 176.094 0.135 0.000 1.045 116 V CA 2.108 64.559 62.300 0.252 0.000 1.024 116 V CB -0.703 31.213 31.823 0.155 0.000 0.651 116 V HN 0.537 nan 8.190 nan 0.000 0.449 117 H N 0.280 119.314 119.070 -0.060 0.000 2.290 117 H HA -0.184 4.388 4.556 0.026 0.000 0.298 117 H C 2.373 177.527 175.328 -0.290 0.000 1.087 117 H CA 2.050 57.972 56.048 -0.210 0.000 1.291 117 H CB 0.194 29.829 29.762 -0.211 0.000 1.369 117 H HN 0.331 nan 8.280 nan 0.000 0.492 118 E N 0.030 120.322 120.200 0.153 0.000 2.106 118 E HA -0.156 4.210 4.350 0.027 0.000 0.192 118 E C 2.485 178.905 176.600 -0.299 0.000 0.984 118 E CA 0.986 57.394 56.400 0.014 0.000 0.806 118 E CB -0.551 29.167 29.700 0.030 0.000 0.750 118 E HN 0.392 nan 8.360 nan 0.000 0.458 119 S N 1.101 116.768 115.700 -0.055 0.000 2.382 119 S HA -0.159 4.327 4.470 0.027 0.000 0.228 119 S C 2.128 176.666 174.600 -0.104 0.000 1.027 119 S CA 1.774 59.989 58.200 0.025 0.000 0.991 119 S CB -0.196 63.237 63.200 0.389 0.000 0.823 119 S HN 0.368 nan 8.310 nan 0.000 0.469 120 S N 0.102 115.659 115.700 -0.238 0.000 2.442 120 S HA -0.124 4.362 4.470 0.027 0.000 0.236 120 S C 1.698 176.039 174.600 -0.432 0.000 1.007 120 S CA 0.953 58.898 58.200 -0.425 0.000 0.965 120 S CB -0.794 61.991 63.200 -0.691 0.000 0.773 120 S HN 0.675 nan 8.310 nan 0.000 0.504 121 H N 0.633 119.465 119.070 -0.397 0.000 2.462 121 H HA 0.262 4.833 4.556 0.025 0.000 0.292 121 H C 0.058 175.237 175.328 -0.248 0.000 1.049 121 H CA -0.126 55.706 56.048 -0.360 0.000 1.334 121 H CB -0.526 29.011 29.762 -0.376 0.000 1.404 121 H HN 0.502 nan 8.280 nan 0.000 0.544 122 F N 1.556 121.537 119.950 0.051 0.000 2.578 122 F HA -0.097 4.444 4.527 0.025 0.000 0.376 122 F C 2.143 177.963 175.800 0.032 0.000 1.085 122 F CA 0.185 58.224 58.000 0.067 0.000 1.260 122 F CB 0.859 39.952 39.000 0.155 0.000 1.095 122 F HN 0.076 nan 8.300 nan 0.000 0.573 123 T N -0.198 114.499 114.554 0.238 0.000 2.759 123 T HA -0.269 4.097 4.350 0.027 0.000 0.269 123 T C 2.033 176.781 174.700 0.080 0.000 1.042 123 T CA 1.386 63.551 62.100 0.109 0.000 1.140 123 T CB -0.333 68.585 68.868 0.084 0.000 0.864 123 T HN 0.682 nan 8.240 nan 0.000 0.455 124 R N 1.445 122.007 120.500 0.102 0.000 2.152 124 R HA -0.042 4.314 4.340 0.027 0.000 0.232 124 R C 1.285 177.608 176.300 0.039 0.000 1.117 124 R CA 1.452 57.558 56.100 0.011 0.000 0.981 124 R CB -0.262 29.956 30.300 -0.136 0.000 0.870 124 R HN 0.380 nan 8.270 nan 0.000 0.451 125 N N -1.181 117.581 118.700 0.102 0.000 2.280 125 N HA 0.089 4.845 4.740 0.027 0.000 0.192 125 N C 0.669 176.119 175.510 -0.100 0.000 1.109 125 N CA 0.990 54.072 53.050 0.054 0.000 0.855 125 N CB 1.519 40.079 38.487 0.123 0.000 0.974 125 N HN 0.488 nan 8.380 nan 0.000 0.482 126 G N -0.653 108.075 108.800 -0.119 0.000 2.551 126 G HA2 -0.108 3.869 3.960 0.027 0.000 0.186 126 G HA3 -0.108 3.869 3.960 0.027 0.000 0.186 126 G C 0.542 175.294 174.900 -0.246 0.000 1.002 126 G CA 0.108 45.037 45.100 -0.286 0.000 0.723 126 G HN 0.497 nan 8.290 nan 0.000 0.481 127 G N 0.933 109.633 108.800 -0.167 0.000 2.350 127 G HA2 0.134 4.110 3.960 0.027 0.000 0.298 127 G HA3 0.134 4.110 3.960 0.027 0.000 0.298 127 G C 0.639 175.475 174.900 -0.107 0.000 1.037 127 G CA 1.347 46.398 45.100 -0.081 0.000 1.074 127 G HN 2.212 nan 8.290 nan 0.000 0.511 128 T N -2.074 112.347 114.554 -0.223 0.000 2.802 128 T HA 0.600 4.966 4.350 0.027 0.000 0.305 128 T C 0.526 175.232 174.700 0.011 0.000 1.053 128 T CA 0.049 62.030 62.100 -0.198 0.000 1.058 128 T CB 2.016 70.590 68.868 -0.491 0.000 0.988 128 T HN 0.327 nan 8.240 nan 0.000 0.539 129 K N 0.309 120.677 120.400 -0.054 0.000 2.312 129 K HA 0.415 4.751 4.320 0.027 0.000 0.236 129 K C -0.918 175.573 176.600 -0.181 0.000 1.079 129 K CA -0.879 55.299 56.287 -0.182 0.000 0.900 129 K CB 0.966 33.131 32.500 -0.558 0.000 1.297 129 K HN 0.655 nan 8.250 nan 0.000 0.498 130 D N 1.525 121.731 120.400 -0.324 0.000 2.460 130 D HA 0.177 4.833 4.640 0.027 0.000 0.268 130 D C 0.292 176.335 176.300 -0.427 0.000 1.153 130 D CA -0.034 53.791 54.000 -0.292 0.000 0.929 130 D CB 0.120 40.801 40.800 -0.197 0.000 1.015 130 D HN 0.381 nan 8.370 nan 0.000 0.502 131 Y N 0.575 120.797 120.300 -0.130 0.000 2.420 131 Y HA 0.215 4.782 4.550 0.028 0.000 0.292 131 Y C 1.296 177.122 175.900 -0.124 0.000 1.119 131 Y CA 0.109 58.150 58.100 -0.098 0.000 1.229 131 Y CB 0.695 39.138 38.460 -0.029 0.000 1.026 131 Y HN 0.252 nan 8.280 nan 0.000 0.554 132 A N -1.115 121.696 122.820 -0.016 0.000 2.547 132 A HA 0.638 4.974 4.320 0.027 0.000 0.297 132 A C -1.920 175.669 177.584 0.008 0.000 1.056 132 A CA -0.518 51.521 52.037 0.003 0.000 0.688 132 A CB 0.658 19.738 19.000 0.132 0.000 1.282 132 A HN 0.168 nan 8.150 nan 0.000 0.400 133 Y N 0.675 121.087 120.300 0.186 0.000 2.446 133 Y HA 0.594 5.160 4.550 0.027 0.000 0.345 133 Y C 0.885 176.925 175.900 0.234 0.000 0.984 133 Y CA 0.138 58.361 58.100 0.205 0.000 1.058 133 Y CB 2.534 41.094 38.460 0.167 0.000 1.220 133 Y HN 1.695 nan 8.280 nan 0.000 0.455 134 G N 2.257 111.363 108.800 0.510 0.000 2.705 134 G HA2 -0.205 3.771 3.960 0.027 0.000 0.686 134 G HA3 -0.205 3.771 3.960 0.027 0.000 0.686 134 G C -0.004 175.058 174.900 0.271 0.000 1.285 134 G CA -0.503 44.814 45.100 0.362 0.000 0.800 134 G HN 0.708 nan 8.290 nan 0.000 0.611 135 Q N 0.495 120.207 119.800 -0.147 0.000 2.061 135 Q HA -0.163 4.193 4.340 0.027 0.000 0.204 135 Q C 3.196 179.244 176.000 0.079 0.000 0.984 135 Q CA 2.457 58.135 55.803 -0.209 0.000 0.846 135 Q CB -0.216 28.340 28.738 -0.303 0.000 0.902 135 Q HN 1.116 nan 8.270 nan 0.000 0.421 136 A N 1.265 124.112 122.820 0.045 0.000 1.865 136 A HA -0.182 4.154 4.320 0.027 0.000 0.217 136 A C 2.323 179.955 177.584 0.080 0.000 1.191 136 A CA 1.945 54.009 52.037 0.045 0.000 0.623 136 A CB -0.884 18.139 19.000 0.038 0.000 0.826 136 A HN 0.423 nan 8.150 nan 0.000 0.444 137 A N -0.512 122.384 122.820 0.127 0.000 1.930 137 A HA 0.227 4.563 4.320 0.027 0.000 0.217 137 A C 2.475 180.161 177.584 0.171 0.000 1.175 137 A CA 1.946 54.065 52.037 0.138 0.000 0.627 137 A CB -0.919 18.176 19.000 0.159 0.000 0.815 137 A HN 1.058 nan 8.150 nan 0.000 0.443 138 A N -0.033 122.946 122.820 0.266 0.000 1.902 138 A HA -0.144 4.192 4.320 0.027 0.000 0.217 138 A C 2.111 179.846 177.584 0.252 0.000 1.181 138 A CA 1.751 53.999 52.037 0.352 0.000 0.623 138 A CB -0.398 18.978 19.000 0.627 0.000 0.818 138 A HN 0.524 nan 8.150 nan 0.000 0.443 139 K N -0.520 119.965 120.400 0.141 0.000 2.097 139 K HA -0.094 4.243 4.320 0.027 0.000 0.205 139 K C 2.424 178.995 176.600 -0.047 0.000 1.050 139 K CA 1.311 57.539 56.287 -0.098 0.000 0.938 139 K CB -0.215 32.145 32.500 -0.233 0.000 0.718 139 K HN 0.435 nan 8.250 nan 0.000 0.442 140 S N 1.149 116.853 115.700 0.006 0.000 2.368 140 S HA -0.118 4.368 4.470 0.027 0.000 0.225 140 S C 1.904 176.516 174.600 0.020 0.000 1.030 140 S CA 0.824 59.029 58.200 0.008 0.000 0.999 140 S CB -0.146 63.069 63.200 0.025 0.000 0.844 140 S HN 0.211 nan 8.310 nan 0.000 0.459 141 L N 1.764 123.019 121.223 0.052 0.000 2.083 141 L HA 0.116 4.472 4.340 0.027 0.000 0.209 141 L C 2.456 179.349 176.870 0.038 0.000 1.083 141 L CA 1.985 56.856 54.840 0.052 0.000 0.752 141 L CB -1.077 41.039 42.059 0.095 0.000 0.899 141 L HN 0.322 nan 8.230 nan 0.000 0.433 142 A N -1.818 121.027 122.820 0.040 0.000 1.933 142 A HA -0.184 4.152 4.320 0.027 0.000 0.218 142 A C 2.256 179.841 177.584 0.000 0.000 1.175 142 A CA 2.255 54.304 52.037 0.020 0.000 0.628 142 A CB -1.037 17.942 19.000 -0.034 0.000 0.814 142 A HN 0.502 nan 8.150 nan 0.000 0.444 143 T N -0.475 114.068 114.554 -0.017 0.000 2.851 143 T HA -0.022 4.344 4.350 0.027 0.000 0.262 143 T C 1.934 176.632 174.700 -0.003 0.000 1.043 143 T CA 1.404 63.495 62.100 -0.015 0.000 1.140 143 T CB -0.158 68.693 68.868 -0.029 0.000 0.872 143 T HN 0.265 nan 8.240 nan 0.000 0.446 144 M N 0.702 120.300 119.600 -0.003 0.000 2.287 144 M HA 0.176 4.672 4.480 0.027 0.000 0.266 144 M C 0.343 176.637 176.300 -0.010 0.000 1.079 144 M CA 1.031 56.329 55.300 -0.004 0.000 1.146 144 M CB -0.259 32.339 32.600 -0.003 0.000 1.374 144 M HN 0.067 nan 8.290 nan 0.000 0.435 145 D N -0.600 119.792 120.400 -0.013 0.000 2.586 145 D HA 0.249 4.905 4.640 0.027 0.000 0.254 145 D C -2.212 174.074 176.300 -0.023 0.000 1.248 145 D CA -1.507 52.473 54.000 -0.033 0.000 0.843 145 D CB 1.101 41.858 40.800 -0.072 0.000 1.332 145 D HN -0.098 nan 8.370 nan 0.000 0.523 146 P HA -0.088 nan 4.420 nan 0.000 0.218 146 P C 0.864 178.176 177.300 0.019 0.000 1.148 146 P CA 0.851 63.970 63.100 0.032 0.000 0.822 146 P CB 0.512 32.239 31.700 0.045 0.000 0.784 147 D N -0.770 119.621 120.400 -0.015 0.000 2.149 147 D HA -0.146 4.510 4.640 0.027 0.000 0.198 147 D C 1.811 178.083 176.300 -0.047 0.000 0.990 147 D CA 1.133 55.116 54.000 -0.029 0.000 0.839 147 D CB -0.271 40.503 40.800 -0.043 0.000 0.948 147 D HN 0.120 nan 8.370 nan 0.000 0.460 148 K N 0.354 120.683 120.400 -0.119 0.000 2.186 148 K HA 0.168 4.505 4.320 0.027 0.000 0.202 148 K C 1.992 178.598 176.600 0.009 0.000 1.052 148 K CA 0.574 56.715 56.287 -0.243 0.000 0.965 148 K CB -0.280 31.864 32.500 -0.593 0.000 0.746 148 K HN 0.045 nan 8.250 nan 0.000 0.457 149 A N 1.685 124.545 122.820 0.067 0.000 1.908 149 A HA -0.145 4.192 4.320 0.027 0.000 0.218 149 A C 2.224 179.995 177.584 0.311 0.000 1.181 149 A CA 2.131 54.285 52.037 0.196 0.000 0.627 149 A CB -0.862 18.245 19.000 0.178 0.000 0.818 149 A HN 0.153 nan 8.150 nan 0.000 0.445 150 V N -4.282 115.752 119.914 0.201 0.000 3.444 150 V HA 0.055 4.191 4.120 0.027 0.000 0.271 150 V C 1.329 177.619 176.094 0.327 0.000 1.188 150 V CA 1.313 63.669 62.300 0.093 0.000 1.168 150 V CB -0.456 31.274 31.823 -0.155 0.000 0.810 150 V HN 0.413 nan 8.190 nan 0.000 0.500 151 M N 1.131 120.912 119.600 0.302 0.000 2.502 151 M HA 0.378 4.874 4.480 0.027 0.000 0.351 151 M C 0.182 176.646 176.300 0.273 0.000 1.118 151 M CA 0.166 55.638 55.300 0.287 0.000 0.952 151 M CB -0.329 32.431 32.600 0.267 0.000 1.424 151 M HN 0.553 nan 8.290 nan 0.000 0.529 152 N N 0.336 119.218 118.700 0.304 0.000 2.392 152 N HA 0.408 5.164 4.740 0.027 0.000 0.283 152 N C 0.733 176.265 175.510 0.037 0.000 1.003 152 N CA 0.137 53.309 53.050 0.204 0.000 0.892 152 N CB 2.222 40.875 38.487 0.275 0.000 1.193 152 N HN 0.116 nan 8.380 nan 0.000 0.487 153 A N 3.496 126.128 122.820 -0.314 0.000 1.883 153 A HA -0.188 4.148 4.320 0.027 0.000 0.217 153 A C 1.558 178.818 177.584 -0.541 0.000 1.186 153 A CA 1.564 53.147 52.037 -0.757 0.000 0.624 153 A CB -0.354 17.660 19.000 -1.644 0.000 0.822 153 A HN 0.765 nan 8.150 nan 0.000 0.444 154 D N -0.176 120.034 120.400 -0.316 0.000 2.178 154 D HA -0.104 4.553 4.640 0.027 0.000 0.201 154 D C 1.780 177.888 176.300 -0.320 0.000 0.980 154 D CA 0.875 54.719 54.000 -0.259 0.000 0.842 154 D CB -0.369 40.442 40.800 0.017 0.000 0.948 154 D HN 0.520 nan 8.370 nan 0.000 0.472 155 N N -0.411 118.301 118.700 0.020 0.000 2.244 155 N HA -0.140 4.616 4.740 0.027 0.000 0.183 155 N C 1.429 176.919 175.510 -0.035 0.000 1.016 155 N CA 0.712 53.813 53.050 0.084 0.000 0.866 155 N CB -0.067 38.573 38.487 0.256 0.000 0.980 155 N HN 0.370 nan 8.380 nan 0.000 0.430 156 H N 0.990 120.075 119.070 0.025 0.000 2.333 156 H HA -0.029 4.543 4.556 0.028 0.000 0.302 156 H C 2.041 177.364 175.328 -0.008 0.000 1.075 156 H CA 1.123 57.287 56.048 0.194 0.000 1.348 156 H CB -0.143 29.654 29.762 0.059 0.000 1.393 156 H HN 0.337 nan 8.280 nan 0.000 0.509 157 E N 0.222 120.333 120.200 -0.149 0.000 2.058 157 E HA -0.224 4.142 4.350 0.027 0.000 0.194 157 E C 1.445 177.729 176.600 -0.527 0.000 0.997 157 E CA 1.352 57.543 56.400 -0.348 0.000 0.801 157 E CB -0.214 29.196 29.700 -0.484 0.000 0.746 157 E HN 0.636 nan 8.360 nan 0.000 0.450 158 Y N -0.984 118.960 120.300 -0.593 0.000 2.314 158 Y HA -0.144 4.423 4.550 0.028 0.000 0.293 158 Y C 2.143 177.254 175.900 -1.315 0.000 1.129 158 Y CA 0.456 57.882 58.100 -1.124 0.000 1.201 158 Y CB -0.171 37.153 38.460 -1.892 0.000 0.999 158 Y HN 0.182 nan 8.280 nan 0.000 0.541 159 F N 0.491 119.784 119.950 -1.095 0.000 2.134 159 F HA -0.221 4.321 4.527 0.026 0.000 0.299 159 F C 2.262 177.774 175.800 -0.479 0.000 1.097 159 F CA 1.568 59.107 58.000 -0.768 0.000 1.264 159 F CB -0.401 38.278 39.000 -0.535 0.000 1.001 159 F HN -0.175 nan 8.300 nan 0.000 0.479 160 S N 0.133 115.608 115.700 -0.375 0.000 2.357 160 S HA -0.155 4.332 4.470 0.027 0.000 0.221 160 S C 1.797 175.922 174.600 -0.791 0.000 1.031 160 S CA 1.347 59.256 58.200 -0.485 0.000 0.982 160 S CB -0.373 62.688 63.200 -0.232 0.000 0.853 160 S HN 0.481 nan 8.310 nan 0.000 0.458 161 E N 1.267 120.975 120.200 -0.820 0.000 2.110 161 E HA -0.114 4.252 4.350 0.027 0.000 0.193 161 E C 0.363 176.733 176.600 -0.383 0.000 0.988 161 E CA 0.408 56.366 56.400 -0.737 0.000 0.804 161 E CB -0.219 29.233 29.700 -0.414 0.000 0.745 161 E HN 0.359 nan 8.360 nan 0.000 0.458 162 N N 1.269 119.743 118.700 -0.377 0.000 2.686 162 N HA -0.215 4.542 4.740 0.027 0.000 0.261 162 N C -1.611 173.840 175.510 -0.097 0.000 1.001 162 N CA 0.685 53.595 53.050 -0.233 0.000 0.764 162 N CB -1.138 37.165 38.487 -0.307 0.000 0.898 162 N HN 0.139 nan 8.380 nan 0.000 0.544 163 N N 0.503 119.168 118.700 -0.059 0.000 2.480 163 N HA 0.462 5.218 4.740 0.027 0.000 0.289 163 N C -2.833 172.684 175.510 0.011 0.000 1.073 163 N CA -1.511 51.529 53.050 -0.018 0.000 0.885 163 N CB 1.581 40.056 38.487 -0.020 0.000 1.421 163 N HN 0.022 nan 8.380 nan 0.000 0.503 164 P HA 0.149 nan 4.420 nan 0.000 0.269 164 P C -0.728 176.582 177.300 0.016 0.000 1.209 164 P CA -0.383 62.725 63.100 0.014 0.000 0.776 164 P CB 0.657 32.362 31.700 0.009 0.000 0.876 165 A N 3.320 126.140 122.820 0.001 0.000 2.488 165 A HA 0.172 4.508 4.320 0.027 0.000 0.249 165 A C 0.283 177.867 177.584 -0.001 0.000 1.083 165 A CA 0.081 52.112 52.037 -0.010 0.000 0.768 165 A CB -0.241 18.755 19.000 -0.007 0.000 1.017 165 A HN 0.594 nan 8.150 nan 0.000 0.496 166 Q N 1.323 121.116 119.800 -0.012 0.000 2.413 166 Q HA 0.478 4.834 4.340 0.027 0.000 0.276 166 Q C -0.328 175.685 176.000 0.021 0.000 1.099 166 Q CA -0.748 55.057 55.803 0.004 0.000 0.814 166 Q CB 2.212 30.950 28.738 0.001 0.000 1.379 166 Q HN 0.770 nan 8.270 nan 0.000 0.436 167 S N 0.000 115.741 115.700 0.068 0.000 2.498 167 S HA 0.000 4.486 4.470 0.027 0.000 0.327 167 S CA 0.000 58.284 58.200 0.141 0.000 1.107 167 S CB 0.000 63.273 63.200 0.122 0.000 0.593 167 S HN 0.000 nan 8.310 nan 0.000 0.517