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 2hgp_1_K DATA FIRST_RESID 1 DATA SEQUENCE MLTDPIADML TRIRNATRVY KESTDVPASR FKEEILRILA REGFIKGYER DATA SEQUENCE VDVDGKPYLR VYLKYGPRRQ GPDPRPEQVI HHIRRISKPG RRVYVGVKEI DATA SEQUENCE PRVRRGLGIA ILSTSKGVLT DREARKLGVG GELICEVW 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 0.000 176.301 176.300 0.002 0.000 1.140 1 M CA 0.000 55.301 55.300 0.001 0.000 0.988 1 M CB 0.000 32.601 32.600 0.001 0.000 1.302 2 L N 2.062 123.287 121.223 0.002 0.000 2.312 2 L HA 0.264 4.604 4.340 -0.000 0.000 0.287 2 L C 0.904 177.776 176.870 0.003 0.000 1.091 2 L CA -0.257 54.585 54.840 0.003 0.000 0.846 2 L CB 0.796 42.856 42.059 0.002 0.000 1.219 2 L HN 0.761 nan 8.230 nan 0.000 0.439 3 T N 0.199 114.755 114.554 0.003 0.000 2.668 3 T HA -0.044 4.306 4.350 -0.000 0.000 0.258 3 T C 0.254 174.960 174.700 0.009 0.000 1.051 3 T CA 0.822 62.925 62.100 0.004 0.000 1.155 3 T CB -0.002 68.867 68.868 0.002 0.000 0.864 3 T HN 0.690 nan 8.240 nan 0.000 0.413 4 D N 0.288 120.694 120.400 0.011 0.000 2.738 4 D HA 0.222 4.862 4.640 -0.000 0.000 0.218 4 D C -2.876 173.436 176.300 0.019 0.000 1.345 4 D CA -1.561 52.452 54.000 0.021 0.000 0.943 4 D CB 1.905 42.721 40.800 0.027 0.000 1.514 4 D HN -0.065 nan 8.370 nan 0.000 0.585 5 P HA -0.197 nan 4.420 nan 0.000 0.216 5 P C 1.881 179.185 177.300 0.007 0.000 1.154 5 P CA 0.472 63.581 63.100 0.015 0.000 0.865 5 P CB 0.245 31.960 31.700 0.025 0.000 0.789 6 I N 0.376 120.962 120.570 0.026 0.000 3.723 6 I HA -0.404 3.766 4.170 -0.000 0.000 0.144 6 I C 1.915 178.012 176.117 -0.033 0.000 0.782 6 I CA 2.408 63.706 61.300 -0.002 0.000 1.056 6 I CB -1.523 36.498 38.000 0.034 0.000 0.826 6 I HN 0.011 nan 8.210 nan 0.000 0.322 7 A N 0.267 123.072 122.820 -0.025 0.000 1.940 7 A HA -0.356 3.964 4.320 -0.000 0.000 0.221 7 A C 2.016 179.574 177.584 -0.043 0.000 1.190 7 A CA 2.636 54.649 52.037 -0.041 0.000 0.647 7 A CB -1.216 17.767 19.000 -0.029 0.000 0.821 7 A HN 0.816 nan 8.150 nan 0.000 0.457 8 D N -0.431 119.954 120.400 -0.026 0.000 2.303 8 D HA -0.302 4.338 4.640 -0.000 0.000 0.190 8 D C 1.883 178.162 176.300 -0.034 0.000 1.011 8 D CA 2.498 56.484 54.000 -0.023 0.000 0.860 8 D CB -0.501 40.294 40.800 -0.009 0.000 0.961 8 D HN 0.505 nan 8.370 nan 0.000 0.453 9 M N -0.501 119.075 119.600 -0.039 0.000 2.132 9 M HA -0.127 4.353 4.480 -0.000 0.000 0.263 9 M C 2.448 178.700 176.300 -0.080 0.000 1.065 9 M CA 1.034 56.303 55.300 -0.051 0.000 1.122 9 M CB -0.152 32.413 32.600 -0.059 0.000 1.365 9 M HN 0.147 nan 8.290 nan 0.000 0.411 10 L N 0.215 121.382 121.223 -0.092 0.000 2.030 10 L HA -0.327 4.013 4.340 -0.000 0.000 0.222 10 L C 2.675 179.468 176.870 -0.127 0.000 1.082 10 L CA 2.434 57.201 54.840 -0.121 0.000 0.785 10 L CB -1.709 40.282 42.059 -0.113 0.000 0.895 10 L HN 0.563 nan 8.230 nan 0.000 0.439 11 T N -2.389 112.106 114.554 -0.099 0.000 2.590 11 T HA -0.182 4.168 4.350 -0.000 0.000 0.257 11 T C 1.872 176.522 174.700 -0.084 0.000 1.080 11 T CA 0.922 62.967 62.100 -0.092 0.000 1.180 11 T CB -0.582 68.246 68.868 -0.066 0.000 0.865 11 T HN 0.233 nan 8.240 nan 0.000 0.403 12 R N 1.079 121.542 120.500 -0.061 0.000 2.208 12 R HA -0.141 4.199 4.340 -0.000 0.000 0.262 12 R C 2.368 178.625 176.300 -0.071 0.000 1.166 12 R CA 1.822 57.891 56.100 -0.051 0.000 0.987 12 R CB -1.245 29.040 30.300 -0.024 0.000 0.887 12 R HN 0.489 nan 8.270 nan 0.000 0.459 13 I N 0.729 121.245 120.570 -0.089 0.000 2.126 13 I HA -0.367 3.803 4.170 -0.000 0.000 0.200 13 I C 2.842 178.878 176.117 -0.134 0.000 1.014 13 I CA 1.484 62.714 61.300 -0.117 0.000 1.339 13 I CB -0.465 37.448 38.000 -0.146 0.000 1.086 13 I HN 0.185 nan 8.210 nan 0.000 0.393 14 R N 1.904 122.302 120.500 -0.170 0.000 2.154 14 R HA -0.215 4.125 4.340 -0.000 0.000 0.248 14 R C 1.586 177.804 176.300 -0.137 0.000 1.155 14 R CA 2.091 58.081 56.100 -0.184 0.000 0.979 14 R CB -1.436 28.722 30.300 -0.236 0.000 0.869 14 R HN 0.581 nan 8.270 nan 0.000 0.452 15 N N 0.599 119.229 118.700 -0.117 0.000 2.013 15 N HA -0.171 4.569 4.740 -0.000 0.000 0.195 15 N C 1.911 177.364 175.510 -0.095 0.000 1.051 15 N CA 1.779 54.771 53.050 -0.097 0.000 0.851 15 N CB -0.293 38.146 38.487 -0.079 0.000 1.044 15 N HN 0.360 nan 8.380 nan 0.000 0.422 16 A N 1.318 124.088 122.820 -0.083 0.000 1.917 16 A HA -0.191 4.129 4.320 -0.000 0.000 0.219 16 A C 2.360 179.895 177.584 -0.081 0.000 1.182 16 A CA 2.232 54.224 52.037 -0.075 0.000 0.633 16 A CB -1.294 17.670 19.000 -0.060 0.000 0.819 16 A HN 0.353 nan 8.150 nan 0.000 0.448 17 T N 0.241 114.750 114.554 -0.075 0.000 2.567 17 T HA -0.331 4.019 4.350 -0.000 0.000 0.261 17 T C 1.913 176.586 174.700 -0.045 0.000 1.123 17 T CA 2.257 64.332 62.100 -0.040 0.000 1.166 17 T CB -0.440 68.376 68.868 -0.088 0.000 0.860 17 T HN 0.536 nan 8.240 nan 0.000 0.436 18 R N 0.875 121.295 120.500 -0.133 0.000 2.174 18 R HA -0.084 4.256 4.340 -0.000 0.000 0.253 18 R C 2.330 178.122 176.300 -0.847 0.000 1.165 18 R CA 0.940 56.861 56.100 -0.298 0.000 0.984 18 R CB -1.480 28.686 30.300 -0.223 0.000 0.873 18 R HN 0.398 nan 8.270 nan 0.000 0.456 19 V N -0.671 118.918 119.914 -0.542 0.000 3.078 19 V HA -0.157 3.963 4.120 -0.000 0.000 0.265 19 V C -0.107 175.711 176.094 -0.460 0.000 1.122 19 V CA 0.872 62.852 62.300 -0.534 0.000 1.141 19 V CB -1.060 30.644 31.823 -0.198 0.000 0.735 19 V HN 0.468 nan 8.190 nan 0.000 0.498 20 Y N -1.314 118.997 120.300 0.018 0.000 3.994 20 Y HA -0.187 4.363 4.550 -0.000 0.000 0.236 20 Y C 0.670 176.606 175.900 0.060 0.000 1.272 20 Y CA -0.507 57.570 58.100 -0.039 0.000 1.940 20 Y CB -2.522 35.776 38.460 -0.271 0.000 1.599 20 Y HN 0.355 nan 8.280 nan 0.000 0.686 21 K N 1.257 121.756 120.400 0.165 0.000 2.298 21 K HA 0.271 4.591 4.320 -0.000 0.000 0.280 21 K C 0.727 177.436 176.600 0.180 0.000 1.032 21 K CA -0.187 56.171 56.287 0.118 0.000 0.958 21 K CB 1.543 34.071 32.500 0.047 0.000 0.978 21 K HN 0.505 nan 8.250 nan 0.000 0.472 22 E N 1.330 121.637 120.200 0.178 0.000 2.045 22 E HA -0.050 4.300 4.350 -0.000 0.000 0.195 22 E C 0.430 177.196 176.600 0.276 0.000 0.953 22 E CA 0.143 56.687 56.400 0.239 0.000 0.859 22 E CB -0.115 29.708 29.700 0.205 0.000 0.854 22 E HN 0.684 nan 8.360 nan 0.000 0.471 23 S N 0.309 116.188 115.700 0.299 0.000 2.580 23 S HA 0.209 4.679 4.470 -0.000 0.000 0.261 23 S C 0.222 174.882 174.600 0.099 0.000 1.366 23 S CA -0.208 58.190 58.200 0.330 0.000 0.996 23 S CB 1.186 64.522 63.200 0.227 0.000 0.902 23 S HN 0.291 nan 8.310 nan 0.000 0.566 24 T N 0.516 115.078 114.554 0.014 0.000 3.792 24 T HA 0.307 4.657 4.350 -0.000 0.000 0.438 24 T C -2.833 171.825 174.700 -0.069 0.000 1.442 24 T CA -0.729 61.342 62.100 -0.049 0.000 1.117 24 T CB 0.369 69.198 68.868 -0.064 0.000 1.411 24 T HN 0.749 nan 8.240 nan 0.000 0.453 25 D N 3.027 123.370 120.400 -0.094 0.000 2.549 25 D HA 0.674 5.314 4.640 -0.000 0.000 0.251 25 D C -0.387 175.933 176.300 0.033 0.000 1.153 25 D CA -0.349 53.620 54.000 -0.052 0.000 0.861 25 D CB 2.100 42.798 40.800 -0.170 0.000 1.207 25 D HN 0.407 nan 8.370 nan 0.000 0.543 26 V N 2.240 122.322 119.914 0.280 0.000 3.204 26 V HA 0.573 4.693 4.120 -0.000 0.000 0.316 26 V C -2.296 174.007 176.094 0.348 0.000 1.160 26 V CA -2.797 59.697 62.300 0.322 0.000 1.044 26 V CB 2.351 34.233 31.823 0.099 0.000 1.136 26 V HN 0.390 nan 8.190 nan 0.000 0.455 27 P HA 0.078 nan 4.420 nan 0.000 0.256 27 P C -0.696 176.551 177.300 -0.088 0.000 1.173 27 P CA 0.627 63.663 63.100 -0.107 0.000 0.768 27 P CB 0.067 31.739 31.700 -0.046 0.000 0.758 28 A N 3.503 126.224 122.820 -0.164 0.000 2.267 28 A HA 0.753 5.073 4.320 -0.000 0.000 0.271 28 A C 0.085 177.638 177.584 -0.051 0.000 1.131 28 A CA 0.314 52.308 52.037 -0.072 0.000 0.818 28 A CB 0.262 19.221 19.000 -0.068 0.000 1.118 28 A HN 0.501 nan 8.150 nan 0.000 0.501 29 S N -2.078 113.612 115.700 -0.018 0.000 2.651 29 S HA 0.016 4.486 4.470 -0.000 0.000 0.270 29 S C 0.769 175.385 174.600 0.027 0.000 0.659 29 S CA -0.121 58.081 58.200 0.003 0.000 1.282 29 S CB -0.312 62.892 63.200 0.006 0.000 1.578 29 S HN 0.858 nan 8.310 nan 0.000 0.493 30 R N 0.029 120.557 120.500 0.045 0.000 2.326 30 R HA -0.167 4.173 4.340 -0.000 0.000 0.216 30 R C 1.870 178.246 176.300 0.127 0.000 1.064 30 R CA 2.287 58.430 56.100 0.072 0.000 0.827 30 R CB -0.669 29.673 30.300 0.070 0.000 0.809 30 R HN 0.535 nan 8.270 nan 0.000 0.430 31 F N 2.315 122.243 119.950 -0.037 0.000 2.054 31 F HA -0.401 4.126 4.527 -0.000 0.000 0.294 31 F C 2.560 178.328 175.800 -0.055 0.000 1.126 31 F CA 2.409 60.386 58.000 -0.039 0.000 1.226 31 F CB -0.822 38.161 39.000 -0.028 0.000 0.947 31 F HN 0.197 nan 8.300 nan 0.000 0.509 32 K N -0.119 120.261 120.400 -0.032 0.000 2.034 32 K HA -0.276 4.044 4.320 -0.000 0.000 0.214 32 K C 1.853 178.349 176.600 -0.174 0.000 1.051 32 K CA 1.839 58.035 56.287 -0.151 0.000 0.931 32 K CB -1.098 31.358 32.500 -0.074 0.000 0.715 32 K HN 0.295 nan 8.250 nan 0.000 0.446 33 E N 1.207 121.338 120.200 -0.115 0.000 2.045 33 E HA -0.264 4.086 4.350 -0.000 0.000 0.212 33 E C 2.008 178.454 176.600 -0.256 0.000 1.039 33 E CA 2.022 58.317 56.400 -0.175 0.000 0.860 33 E CB -0.423 29.229 29.700 -0.081 0.000 0.776 33 E HN 0.425 nan 8.360 nan 0.000 0.467 34 E N 0.371 120.479 120.200 -0.153 0.000 2.164 34 E HA -0.209 4.141 4.350 -0.000 0.000 0.206 34 E C 2.003 178.478 176.600 -0.208 0.000 1.032 34 E CA 1.506 57.823 56.400 -0.137 0.000 0.832 34 E CB -0.298 29.384 29.700 -0.030 0.000 0.742 34 E HN 0.239 nan 8.360 nan 0.000 0.460 35 I N 0.807 121.217 120.570 -0.266 0.000 2.072 35 I HA -0.268 3.902 4.170 -0.000 0.000 0.235 35 I C 2.627 178.608 176.117 -0.226 0.000 1.058 35 I CA 1.421 62.566 61.300 -0.259 0.000 1.320 35 I CB -2.065 35.750 38.000 -0.307 0.000 1.047 35 I HN 0.265 nan 8.210 nan 0.000 0.397 36 L N -0.456 120.613 121.223 -0.258 0.000 2.197 36 L HA -0.203 4.137 4.340 -0.000 0.000 0.215 36 L C 2.731 179.428 176.870 -0.288 0.000 1.095 36 L CA 1.420 56.117 54.840 -0.239 0.000 0.764 36 L CB -1.040 40.867 42.059 -0.253 0.000 0.897 36 L HN 0.235 nan 8.230 nan 0.000 0.436 37 R N 2.047 122.277 120.500 -0.450 0.000 2.177 37 R HA -0.208 4.132 4.340 -0.000 0.000 0.221 37 R C 2.293 178.528 176.300 -0.108 0.000 1.110 37 R CA 2.738 58.620 56.100 -0.363 0.000 0.875 37 R CB -0.772 29.360 30.300 -0.279 0.000 0.810 37 R HN 0.443 nan 8.270 nan 0.000 0.437 38 I N 2.031 122.550 120.570 -0.084 0.000 2.181 38 I HA -0.339 3.831 4.170 -0.000 0.000 0.247 38 I C 2.610 178.738 176.117 0.018 0.000 1.081 38 I CA 1.012 62.299 61.300 -0.022 0.000 1.340 38 I CB -1.580 36.402 38.000 -0.031 0.000 1.036 38 I HN 0.259 nan 8.210 nan 0.000 0.417 39 L N 1.335 122.562 121.223 0.006 0.000 1.978 39 L HA -0.307 4.033 4.340 -0.000 0.000 0.235 39 L C 2.766 179.722 176.870 0.143 0.000 1.094 39 L CA 2.980 57.868 54.840 0.079 0.000 0.814 39 L CB -1.472 40.595 42.059 0.014 0.000 0.911 39 L HN 0.345 nan 8.230 nan 0.000 0.442 40 A N -1.175 121.723 122.820 0.129 0.000 1.873 40 A HA -0.199 4.121 4.320 -0.000 0.000 0.215 40 A C 2.180 179.825 177.584 0.101 0.000 1.186 40 A CA 1.331 53.457 52.037 0.148 0.000 0.616 40 A CB -0.495 18.625 19.000 0.200 0.000 0.823 40 A HN 0.487 nan 8.150 nan 0.000 0.442 41 R N -0.215 120.341 120.500 0.094 0.000 2.227 41 R HA -0.215 4.125 4.340 -0.000 0.000 0.259 41 R C 1.570 177.892 176.300 0.037 0.000 1.139 41 R CA 2.103 58.242 56.100 0.065 0.000 0.969 41 R CB -0.478 29.850 30.300 0.046 0.000 0.903 41 R HN 0.637 nan 8.270 nan 0.000 0.452 42 E N -1.235 118.978 120.200 0.022 0.000 2.389 42 E HA 0.179 4.529 4.350 -0.000 0.000 0.199 42 E C 0.994 177.555 176.600 -0.065 0.000 0.978 42 E CA 0.737 57.126 56.400 -0.018 0.000 0.912 42 E CB 0.912 30.597 29.700 -0.025 0.000 0.907 42 E HN 0.451 nan 8.360 nan 0.000 0.494 43 G N -0.956 107.816 108.800 -0.047 0.000 2.351 43 G HA2 0.218 4.178 3.960 -0.000 0.000 0.279 43 G HA3 0.218 4.178 3.960 -0.000 0.000 0.279 43 G C -0.487 174.446 174.900 0.054 0.000 1.297 43 G CA -0.365 44.682 45.100 -0.087 0.000 0.886 43 G HN -0.075 nan 8.290 nan 0.000 0.493 44 F N -1.346 118.599 119.950 -0.009 0.000 2.532 44 F HA -0.222 4.305 4.527 -0.000 0.000 0.744 44 F C 1.309 177.087 175.800 -0.037 0.000 0.485 44 F CA 1.275 59.252 58.000 -0.038 0.000 0.751 44 F CB -1.547 37.426 39.000 -0.045 0.000 1.607 44 F HN 1.059 nan 8.300 nan 0.000 0.276 45 I N 4.018 124.730 120.570 0.237 0.000 2.664 45 I HA 0.005 4.175 4.170 -0.000 0.000 0.284 45 I C 1.119 177.320 176.117 0.141 0.000 1.154 45 I CA 0.062 61.433 61.300 0.119 0.000 1.402 45 I CB 0.755 38.813 38.000 0.096 0.000 1.395 45 I HN 0.470 nan 8.210 nan 0.000 0.545 46 K N 5.573 126.062 120.400 0.149 0.000 2.519 46 K HA 0.141 4.461 4.320 -0.000 0.000 0.196 46 K C 0.609 177.368 176.600 0.266 0.000 1.041 46 K CA 0.629 57.028 56.287 0.187 0.000 0.954 46 K CB -0.084 32.536 32.500 0.201 0.000 0.774 46 K HN 0.962 nan 8.250 nan 0.000 0.480 47 G N -0.095 108.882 108.800 0.296 0.000 2.368 47 G HA2 0.242 4.202 3.960 -0.000 0.000 0.303 47 G HA3 0.242 4.202 3.960 -0.000 0.000 0.303 47 G C -2.050 172.908 174.900 0.096 0.000 1.590 47 G CA -0.976 44.310 45.100 0.310 0.000 0.938 47 G HN 0.105 nan 8.290 nan 0.000 0.675 48 Y N -0.371 119.970 120.300 0.068 0.000 2.644 48 Y HA 0.916 5.466 4.550 -0.000 0.000 0.338 48 Y C -0.449 175.486 175.900 0.058 0.000 1.119 48 Y CA -0.915 57.142 58.100 -0.073 0.000 1.060 48 Y CB 2.017 40.437 38.460 -0.066 0.000 1.294 48 Y HN 1.138 nan 8.280 nan 0.000 0.472 49 E N -0.179 120.102 120.200 0.136 0.000 2.368 49 E HA 0.437 4.787 4.350 -0.000 0.000 0.267 49 E C -2.053 174.669 176.600 0.204 0.000 1.216 49 E CA -1.092 55.358 56.400 0.084 0.000 0.891 49 E CB 0.410 30.118 29.700 0.014 0.000 1.524 49 E HN 0.561 nan 8.360 nan 0.000 0.445 50 R N 0.094 120.681 120.500 0.144 0.000 2.265 50 R HA 0.787 5.127 4.340 -0.000 0.000 0.328 50 R C -0.858 175.507 176.300 0.108 0.000 0.969 50 R CA -0.533 55.643 56.100 0.127 0.000 0.832 50 R CB 1.669 32.032 30.300 0.106 0.000 1.139 50 R HN 0.377 nan 8.270 nan 0.000 0.457 51 V N 2.011 122.002 119.914 0.128 0.000 3.046 51 V HA 0.492 4.612 4.120 -0.000 0.000 0.316 51 V C -0.749 175.433 176.094 0.147 0.000 1.104 51 V CA -0.803 61.572 62.300 0.125 0.000 1.006 51 V CB 2.656 34.557 31.823 0.129 0.000 1.058 51 V HN 0.635 nan 8.190 nan 0.000 0.440 52 D N 0.490 120.966 120.400 0.127 0.000 2.619 52 D HA 0.680 5.320 4.640 -0.000 0.000 0.241 52 D C -1.256 175.132 176.300 0.146 0.000 1.087 52 D CA -0.055 54.029 54.000 0.140 0.000 0.851 52 D CB 2.273 43.124 40.800 0.085 0.000 1.474 52 D HN 0.254 nan 8.370 nan 0.000 0.478 53 V N 1.754 121.795 119.914 0.210 0.000 2.419 53 V HA 0.247 4.367 4.120 -0.000 0.000 0.287 53 V C -0.797 175.385 176.094 0.147 0.000 1.017 53 V CA -1.032 61.366 62.300 0.163 0.000 0.844 53 V CB 1.277 33.203 31.823 0.171 0.000 1.011 53 V HN 0.681 nan 8.190 nan 0.000 0.429 54 D N 3.522 123.974 120.400 0.086 0.000 2.723 54 D HA -0.139 4.501 4.640 -0.000 0.000 0.236 54 D C 1.402 177.734 176.300 0.053 0.000 1.138 54 D CA 1.714 55.752 54.000 0.064 0.000 0.676 54 D CB -1.264 39.576 40.800 0.067 0.000 1.069 54 D HN 1.448 nan 8.370 nan 0.000 0.430 55 G N -1.228 107.602 108.800 0.050 0.000 2.257 55 G HA2 -0.446 3.514 3.960 -0.000 0.000 0.267 55 G HA3 -0.446 3.514 3.960 -0.000 0.000 0.267 55 G C 0.408 175.320 174.900 0.020 0.000 0.984 55 G CA 0.751 45.870 45.100 0.032 0.000 0.626 55 G HN 0.447 nan 8.290 nan 0.000 0.540 56 K N 1.830 122.250 120.400 0.033 0.000 2.310 56 K HA 0.499 4.819 4.320 -0.000 0.000 0.290 56 K C -2.453 174.113 176.600 -0.056 0.000 1.077 56 K CA -1.843 54.430 56.287 -0.023 0.000 0.922 56 K CB 1.134 33.648 32.500 0.022 0.000 1.057 56 K HN 0.105 nan 8.250 nan 0.000 0.479 57 P HA 0.035 nan 4.420 nan 0.000 0.276 57 P C -1.158 175.962 177.300 -0.300 0.000 1.264 57 P CA 0.026 63.055 63.100 -0.119 0.000 0.769 57 P CB 0.331 31.983 31.700 -0.080 0.000 0.840 58 Y N 2.343 122.656 120.300 0.022 0.000 2.468 58 Y HA 0.475 5.025 4.550 -0.000 0.000 0.342 58 Y C 0.233 176.149 175.900 0.026 0.000 1.021 58 Y CA -0.679 57.432 58.100 0.018 0.000 1.079 58 Y CB 1.533 40.002 38.460 0.016 0.000 1.226 58 Y HN 0.154 nan 8.280 nan 0.000 0.460 59 L N 4.067 125.415 121.223 0.207 0.000 2.307 59 L HA 0.629 4.969 4.340 -0.000 0.000 0.284 59 L C -0.358 176.581 176.870 0.116 0.000 1.023 59 L CA -0.654 54.268 54.840 0.136 0.000 0.810 59 L CB 1.641 43.743 42.059 0.070 0.000 1.231 59 L HN 0.610 nan 8.230 nan 0.000 0.423 60 R N 2.623 123.170 120.500 0.079 0.000 2.854 60 R HA 0.904 5.244 4.340 -0.000 0.000 0.271 60 R C -1.791 174.355 176.300 -0.257 0.000 0.996 60 R CA -0.495 55.577 56.100 -0.047 0.000 0.961 60 R CB 2.189 32.496 30.300 0.012 0.000 1.182 60 R HN 0.408 nan 8.270 nan 0.000 0.479 61 V N 1.582 121.171 119.914 -0.542 0.000 3.232 61 V HA 0.484 4.604 4.120 -0.000 0.000 0.303 61 V C -1.724 173.665 176.094 -1.175 0.000 1.311 61 V CA -0.824 60.921 62.300 -0.925 0.000 1.061 61 V CB 2.280 33.903 31.823 -0.333 0.000 1.085 61 V HN 0.713 nan 8.190 nan 0.000 0.447 62 Y N 1.953 122.282 120.300 0.048 0.000 2.393 62 Y HA 0.680 5.230 4.550 -0.000 0.000 0.341 62 Y C 0.555 176.479 175.900 0.040 0.000 0.988 62 Y CA -1.138 56.990 58.100 0.046 0.000 1.078 62 Y CB 1.041 39.527 38.460 0.043 0.000 1.203 62 Y HN 0.695 nan 8.280 nan 0.000 0.453 63 L N 0.655 121.978 121.223 0.168 0.000 2.257 63 L HA 0.287 4.627 4.340 -0.000 0.000 0.208 63 L C -0.268 176.615 176.870 0.022 0.000 1.157 63 L CA -0.408 54.489 54.840 0.095 0.000 0.836 63 L CB 0.296 42.584 42.059 0.382 0.000 1.175 63 L HN 0.810 nan 8.230 nan 0.000 0.589 64 K N -1.477 118.761 120.400 -0.271 0.000 2.594 64 K HA 0.306 4.626 4.320 -0.000 0.000 0.262 64 K C -1.797 174.458 176.600 -0.575 0.000 0.954 64 K CA -0.495 55.679 56.287 -0.188 0.000 0.917 64 K CB 1.090 33.548 32.500 -0.069 0.000 1.343 64 K HN 0.775 nan 8.250 nan 0.000 0.428 65 Y N 0.935 121.282 120.300 0.078 0.000 2.690 65 Y HA 0.269 4.819 4.550 0.000 0.000 0.107 65 Y C 1.377 177.295 175.900 0.030 0.000 0.952 65 Y CA 0.319 58.452 58.100 0.054 0.000 1.854 65 Y CB -0.087 38.381 38.460 0.014 0.000 1.185 65 Y HN 0.767 nan 8.280 nan 0.000 0.206 66 G N -0.150 108.797 108.800 0.245 0.000 2.284 66 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.247 66 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.247 66 G C -2.231 172.706 174.900 0.061 0.000 1.012 66 G CA 0.085 45.252 45.100 0.112 0.000 0.618 66 G HN 0.349 nan 8.290 nan 0.000 0.521 67 P HA 0.434 nan 4.420 nan 0.000 0.226 67 P C 0.456 177.755 177.300 -0.002 0.000 1.832 67 P CA -0.680 62.437 63.100 0.028 0.000 1.092 67 P CB 0.690 32.411 31.700 0.036 0.000 1.873 68 R N 3.547 124.034 120.500 -0.021 0.000 2.905 68 R HA 0.227 4.567 4.340 -0.000 0.000 0.273 68 R C 0.807 177.090 176.300 -0.028 0.000 1.033 68 R CA 0.812 56.884 56.100 -0.045 0.000 1.182 68 R CB 0.358 30.631 30.300 -0.046 0.000 1.097 68 R HN 0.602 nan 8.270 nan 0.000 0.504 69 R N -1.159 119.321 120.500 -0.032 0.000 3.431 69 R HA 0.160 4.500 4.340 -0.000 0.000 0.267 69 R C -0.879 175.409 176.300 -0.020 0.000 0.910 69 R CA -0.883 55.206 56.100 -0.019 0.000 0.782 69 R CB 0.087 30.380 30.300 -0.011 0.000 1.663 69 R HN 0.543 nan 8.270 nan 0.000 0.451 70 Q N -1.605 118.188 119.800 -0.011 0.000 0.666 70 Q HA -0.176 4.164 4.340 -0.000 0.000 0.322 70 Q C 0.114 176.109 176.000 -0.009 0.000 1.073 70 Q CA 1.999 57.797 55.803 -0.009 0.000 0.400 70 Q CB -1.553 27.179 28.738 -0.010 0.000 5.347 70 Q HN 1.055 nan 8.270 nan 0.000 0.362 71 G N -0.819 107.977 108.800 -0.007 0.000 2.675 71 G HA2 0.187 4.147 3.960 -0.000 0.000 0.202 71 G HA3 0.187 4.147 3.960 -0.000 0.000 0.202 71 G C -1.965 172.932 174.900 -0.006 0.000 1.252 71 G CA 0.536 45.632 45.100 -0.006 0.000 0.627 71 G HN 0.495 nan 8.290 nan 0.000 0.921 72 P HA 0.281 nan 4.420 nan 0.000 0.249 72 P C -1.170 176.129 177.300 -0.001 0.000 1.593 72 P CA 0.782 63.882 63.100 -0.001 0.000 0.896 72 P CB 0.147 31.848 31.700 0.002 0.000 1.581 73 D N -0.451 119.945 120.400 -0.007 0.000 2.795 73 D HA 0.001 4.641 4.640 -0.000 0.000 0.123 73 D C -2.270 174.014 176.300 -0.025 0.000 0.983 73 D CA -0.677 53.316 54.000 -0.012 0.000 1.597 73 D CB 0.729 41.527 40.800 -0.002 0.000 1.993 73 D HN -0.165 nan 8.370 nan 0.000 0.797 74 P HA -0.138 nan 4.420 nan 0.000 0.198 74 P C -0.355 176.892 177.300 -0.088 0.000 1.043 74 P CA 0.508 63.574 63.100 -0.056 0.000 0.892 74 P CB -0.020 31.644 31.700 -0.061 0.000 0.701 75 R N 0.127 120.539 120.500 -0.147 0.000 3.940 75 R HA -0.159 4.181 4.340 -0.000 0.000 0.098 75 R C -1.791 174.380 176.300 -0.215 0.000 0.486 75 R CA -0.346 55.594 56.100 -0.267 0.000 0.733 75 R CB -1.579 28.486 30.300 -0.392 0.000 1.164 75 R HN 0.343 nan 8.270 nan 0.000 0.206 76 P HA -0.216 nan 4.420 nan 0.000 0.279 76 P C 0.877 178.181 177.300 0.007 0.000 1.343 76 P CA 0.078 63.132 63.100 -0.077 0.000 0.940 76 P CB 0.385 32.061 31.700 -0.040 0.000 1.231 77 E N -0.626 119.648 120.200 0.123 0.000 4.211 77 E HA -0.058 4.292 4.350 -0.000 0.000 0.578 77 E C 0.168 176.968 176.600 0.333 0.000 0.293 77 E CA 0.819 57.322 56.400 0.172 0.000 3.768 77 E CB -0.222 29.563 29.700 0.143 0.000 2.346 77 E HN 0.216 nan 8.360 nan 0.000 0.307 78 Q N -0.461 119.536 119.800 0.327 0.000 4.218 78 Q HA 0.150 4.490 4.340 -0.000 0.000 0.143 78 Q C 0.049 176.119 176.000 0.118 0.000 0.803 78 Q CA 0.053 56.060 55.803 0.340 0.000 0.824 78 Q CB -0.329 28.612 28.738 0.338 0.000 1.548 78 Q HN 0.236 nan 8.270 nan 0.000 0.439 79 V N 0.560 120.464 119.914 -0.017 0.000 2.232 79 V HA -0.289 3.831 4.120 -0.000 0.000 0.251 79 V C 0.978 177.193 176.094 0.201 0.000 1.048 79 V CA 2.198 64.551 62.300 0.088 0.000 1.029 79 V CB -0.405 31.409 31.823 -0.014 0.000 0.658 79 V HN 0.673 nan 8.190 nan 0.000 0.464 80 I N 0.471 120.978 120.570 -0.105 0.000 3.022 80 I HA -0.078 4.092 4.170 -0.000 0.000 0.290 80 I C 0.883 176.871 176.117 -0.214 0.000 1.212 80 I CA 1.032 62.076 61.300 -0.427 0.000 1.377 80 I CB -0.625 37.137 38.000 -0.397 0.000 1.417 80 I HN 0.415 nan 8.210 nan 0.000 0.540 81 H N 5.361 124.260 119.070 -0.285 0.000 2.334 81 H HA 0.229 4.785 4.556 -0.000 0.000 0.307 81 H C -0.021 175.097 175.328 -0.350 0.000 1.092 81 H CA 0.722 56.637 56.048 -0.222 0.000 1.567 81 H CB 0.347 30.015 29.762 -0.157 0.000 1.505 81 H HN 0.612 nan 8.280 nan 0.000 0.637 82 H N 0.200 118.591 119.070 -1.131 0.000 2.823 82 H HA 0.372 4.928 4.556 -0.000 0.000 0.332 82 H C -1.357 173.637 175.328 -0.557 0.000 0.980 82 H CA -0.672 54.753 56.048 -1.039 0.000 1.286 82 H CB 0.494 29.329 29.762 -1.545 0.000 1.541 82 H HN 0.383 nan 8.280 nan 0.000 0.521 83 I N 5.467 125.520 120.570 -0.863 0.000 2.354 83 I HA 0.525 4.695 4.170 -0.000 0.000 0.292 83 I C -1.148 174.576 176.117 -0.656 0.000 0.989 83 I CA -0.705 60.253 61.300 -0.571 0.000 1.188 83 I CB 0.282 38.031 38.000 -0.418 0.000 1.342 83 I HN 0.534 nan 8.210 nan 0.000 0.457 84 R N 5.522 125.812 120.500 -0.350 0.000 2.564 84 R HA 0.385 4.725 4.340 -0.000 0.000 0.284 84 R C -1.144 175.131 176.300 -0.041 0.000 1.031 84 R CA -1.010 54.990 56.100 -0.168 0.000 0.904 84 R CB 2.140 32.485 30.300 0.074 0.000 1.199 84 R HN 0.617 nan 8.270 nan 0.000 0.443 85 R N 2.338 122.816 120.500 -0.037 0.000 2.490 85 R HA 0.218 4.558 4.340 -0.000 0.000 0.280 85 R C 0.758 177.064 176.300 0.010 0.000 1.077 85 R CA 0.110 56.200 56.100 -0.018 0.000 1.065 85 R CB 0.352 30.635 30.300 -0.028 0.000 1.003 85 R HN 0.588 nan 8.270 nan 0.000 0.470 86 I N 0.775 121.352 120.570 0.011 0.000 2.834 86 I HA 0.021 4.191 4.170 -0.000 0.000 0.239 86 I C 0.897 177.013 176.117 -0.002 0.000 1.073 86 I CA 1.314 62.624 61.300 0.015 0.000 1.459 86 I CB -0.157 37.857 38.000 0.024 0.000 1.288 86 I HN 0.750 nan 8.210 nan 0.000 0.455 87 S N 0.811 116.507 115.700 -0.007 0.000 2.438 87 S HA 0.370 4.840 4.470 -0.000 0.000 0.227 87 S C 0.091 174.675 174.600 -0.026 0.000 1.265 87 S CA -0.800 57.379 58.200 -0.035 0.000 1.265 87 S CB -0.719 62.433 63.200 -0.080 0.000 0.987 87 S HN 0.050 nan 8.310 nan 0.000 0.502 88 K N 2.671 123.063 120.400 -0.013 0.000 2.552 88 K HA 0.053 4.373 4.320 -0.000 0.000 0.276 88 K C -2.376 174.216 176.600 -0.013 0.000 0.960 88 K CA -0.749 55.533 56.287 -0.007 0.000 0.961 88 K CB -0.205 32.291 32.500 -0.008 0.000 0.902 88 K HN 0.271 nan 8.250 nan 0.000 0.515 89 P HA -0.025 nan 4.420 nan 0.000 0.258 89 P C -0.103 177.189 177.300 -0.012 0.000 1.563 89 P CA 0.439 63.535 63.100 -0.007 0.000 1.241 89 P CB 0.170 31.872 31.700 0.003 0.000 1.811 90 G N 2.571 111.358 108.800 -0.022 0.000 3.732 90 G HA2 0.066 4.026 3.960 -0.000 0.000 0.165 90 G HA3 0.066 4.026 3.960 -0.000 0.000 0.165 90 G C 0.149 175.028 174.900 -0.034 0.000 1.337 90 G CA -0.211 44.876 45.100 -0.022 0.000 0.830 90 G HN 0.371 nan 8.290 nan 0.000 0.771 91 R N 0.129 120.599 120.500 -0.050 0.000 2.868 91 R HA 0.350 4.690 4.340 -0.000 0.000 0.262 91 R C -1.671 174.557 176.300 -0.120 0.000 1.163 91 R CA -0.834 55.218 56.100 -0.080 0.000 1.105 91 R CB 1.598 31.860 30.300 -0.063 0.000 1.270 91 R HN 0.011 nan 8.270 nan 0.000 0.437 92 R N 1.034 121.405 120.500 -0.216 0.000 2.407 92 R HA 0.465 4.805 4.340 -0.000 0.000 0.303 92 R C -0.526 175.506 176.300 -0.446 0.000 0.981 92 R CA -0.711 55.180 56.100 -0.347 0.000 0.905 92 R CB 1.583 31.554 30.300 -0.548 0.000 1.099 92 R HN 0.278 nan 8.270 nan 0.000 0.459 93 V N 4.943 124.675 119.914 -0.304 0.000 2.275 93 V HA 0.320 4.440 4.120 -0.000 0.000 0.272 93 V C -0.943 175.113 176.094 -0.063 0.000 1.028 93 V CA -0.891 61.296 62.300 -0.187 0.000 0.810 93 V CB 0.153 31.939 31.823 -0.062 0.000 1.043 93 V HN 0.526 nan 8.190 nan 0.000 0.453 94 Y N 4.113 124.426 120.300 0.021 0.000 2.313 94 Y HA 0.666 5.216 4.550 -0.000 0.000 0.332 94 Y C 0.439 176.350 175.900 0.018 0.000 1.071 94 Y CA -1.000 57.113 58.100 0.021 0.000 1.169 94 Y CB 1.518 39.987 38.460 0.016 0.000 1.192 94 Y HN 0.542 nan 8.280 nan 0.000 0.487 95 V N -0.001 120.016 119.914 0.171 0.000 3.156 95 V HA 1.136 5.256 4.120 -0.000 0.000 0.310 95 V C -0.225 175.916 176.094 0.078 0.000 1.234 95 V CA -0.264 62.096 62.300 0.099 0.000 1.065 95 V CB 1.859 33.724 31.823 0.071 0.000 1.088 95 V HN 0.879 nan 8.190 nan 0.000 0.451 96 G N -1.484 107.348 108.800 0.054 0.000 2.604 96 G HA2 0.639 4.599 3.960 -0.000 0.000 0.242 96 G HA3 0.639 4.599 3.960 -0.000 0.000 0.242 96 G C -0.005 174.913 174.900 0.030 0.000 1.208 96 G CA 0.417 45.540 45.100 0.039 0.000 0.912 96 G HN 2.054 nan 8.290 nan 0.000 0.502 97 V N 0.052 119.980 119.914 0.023 0.000 0.728 97 V HA -0.208 3.912 4.120 -0.000 0.000 0.093 97 V C 0.778 176.883 176.094 0.019 0.000 0.798 97 V CA 2.877 65.188 62.300 0.018 0.000 3.073 97 V CB -0.172 31.661 31.823 0.017 0.000 0.257 97 V HN 1.530 nan 8.190 nan 0.000 0.080 98 K N 1.363 121.772 120.400 0.015 0.000 2.518 98 K HA 0.297 4.617 4.320 -0.000 0.000 0.244 98 K C 0.146 176.755 176.600 0.015 0.000 1.232 98 K CA 0.660 56.956 56.287 0.014 0.000 1.189 98 K CB 0.233 32.739 32.500 0.010 0.000 1.737 98 K HN 0.836 nan 8.250 nan 0.000 0.333 99 E N 1.341 121.553 120.200 0.020 0.000 2.437 99 E HA 0.136 4.486 4.350 -0.000 0.000 0.195 99 E C -0.568 176.046 176.600 0.023 0.000 1.029 99 E CA -0.441 55.972 56.400 0.021 0.000 0.948 99 E CB -0.013 29.704 29.700 0.027 0.000 1.082 99 E HN 0.408 nan 8.360 nan 0.000 0.456 100 I N 3.157 123.740 120.570 0.021 0.000 2.581 100 I HA -0.044 4.126 4.170 -0.000 0.000 0.285 100 I C -0.966 175.162 176.117 0.018 0.000 1.129 100 I CA -1.358 59.957 61.300 0.024 0.000 1.397 100 I CB -0.026 37.986 38.000 0.021 0.000 1.399 100 I HN -0.007 nan 8.210 nan 0.000 0.537 101 P HA -0.254 nan 4.420 nan 0.000 0.216 101 P C 0.741 178.041 177.300 -0.001 0.000 1.154 101 P CA 1.802 64.909 63.100 0.011 0.000 0.865 101 P CB 0.287 31.999 31.700 0.020 0.000 0.789 102 R N -4.479 116.024 120.500 0.005 0.000 2.168 102 R HA -0.079 4.261 4.340 -0.000 0.000 0.351 102 R C -0.088 176.208 176.300 -0.006 0.000 0.252 102 R CA 0.643 56.741 56.100 -0.004 0.000 1.429 102 R CB -1.825 28.465 30.300 -0.018 0.000 1.764 102 R HN 0.148 nan 8.270 nan 0.000 0.211 103 V N 1.094 120.999 119.914 -0.014 0.000 3.727 103 V HA -0.265 3.855 4.120 -0.000 0.000 0.527 103 V C 0.680 176.728 176.094 -0.077 0.000 0.682 103 V CA 1.324 63.609 62.300 -0.026 0.000 2.082 103 V CB -0.676 31.191 31.823 0.073 0.000 2.487 103 V HN 0.578 nan 8.190 nan 0.000 0.516 104 R N 1.662 122.031 120.500 -0.218 0.000 2.544 104 R HA -0.240 4.100 4.340 -0.000 0.000 0.227 104 R C 1.136 177.365 176.300 -0.119 0.000 0.776 104 R CA 0.925 56.877 56.100 -0.248 0.000 0.538 104 R CB -0.638 29.520 30.300 -0.236 0.000 1.265 104 R HN 0.890 nan 8.270 nan 0.000 0.528 105 R N -0.196 120.241 120.500 -0.104 0.000 2.541 105 R HA -0.310 4.030 4.340 -0.000 0.000 0.200 105 R C 1.133 177.409 176.300 -0.039 0.000 0.715 105 R CA 1.637 57.700 56.100 -0.062 0.000 0.487 105 R CB -1.275 28.989 30.300 -0.061 0.000 1.325 105 R HN 0.890 nan 8.270 nan 0.000 0.535 106 G N -2.506 106.277 108.800 -0.028 0.000 3.675 106 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.206 106 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.206 106 G C 0.610 175.516 174.900 0.009 0.000 1.086 106 G CA 0.004 45.099 45.100 -0.009 0.000 0.894 106 G HN 0.292 nan 8.290 nan 0.000 0.412 107 L N 0.151 121.389 121.223 0.024 0.000 2.286 107 L HA 0.621 4.961 4.340 -0.000 0.000 0.203 107 L C 1.713 178.649 176.870 0.110 0.000 1.068 107 L CA 0.418 55.294 54.840 0.061 0.000 0.811 107 L CB -1.215 40.897 42.059 0.088 0.000 0.989 107 L HN 0.335 nan 8.230 nan 0.000 0.467 108 G N 2.291 111.179 108.800 0.147 0.000 2.905 108 G HA2 0.197 4.157 3.960 -0.000 0.000 0.233 108 G HA3 0.197 4.157 3.960 -0.000 0.000 0.233 108 G C -0.239 174.775 174.900 0.189 0.000 1.243 108 G CA 0.292 45.542 45.100 0.251 0.000 0.856 108 G HN 0.502 nan 8.290 nan 0.000 0.594 109 I N -1.231 119.493 120.570 0.256 0.000 2.509 109 I HA 0.812 4.982 4.170 -0.000 0.000 0.293 109 I C -0.228 175.999 176.117 0.182 0.000 1.020 109 I CA -1.255 60.154 61.300 0.182 0.000 1.088 109 I CB 2.346 40.465 38.000 0.199 0.000 1.267 109 I HN 0.669 nan 8.210 nan 0.000 0.430 110 A N 6.943 129.835 122.820 0.120 0.000 2.374 110 A HA 0.874 5.194 4.320 -0.000 0.000 0.305 110 A C -1.167 176.460 177.584 0.072 0.000 1.053 110 A CA -0.465 51.633 52.037 0.101 0.000 0.726 110 A CB 1.205 20.254 19.000 0.081 0.000 1.229 110 A HN 0.635 nan 8.150 nan 0.000 0.431 111 I N 2.387 122.992 120.570 0.059 0.000 2.619 111 I HA 0.724 4.894 4.170 -0.000 0.000 0.292 111 I C -0.240 175.893 176.117 0.026 0.000 1.100 111 I CA -0.412 60.909 61.300 0.035 0.000 1.043 111 I CB 1.834 39.843 38.000 0.015 0.000 1.239 111 I HN 0.841 nan 8.210 nan 0.000 0.420 112 L N 1.330 122.573 121.223 0.034 0.000 2.503 112 L HA 0.888 5.228 4.340 -0.000 0.000 0.248 112 L C -0.971 175.943 176.870 0.074 0.000 1.126 112 L CA -0.630 54.244 54.840 0.058 0.000 0.929 112 L CB 2.179 44.287 42.059 0.082 0.000 1.544 112 L HN 0.525 nan 8.230 nan 0.000 0.404 113 S N 0.228 116.012 115.700 0.140 0.000 2.456 113 S HA 0.723 5.193 4.470 -0.000 0.000 0.316 113 S C -0.339 174.335 174.600 0.122 0.000 1.089 113 S CA 0.155 58.464 58.200 0.181 0.000 1.101 113 S CB 0.842 64.282 63.200 0.401 0.000 0.995 113 S HN 0.985 nan 8.310 nan 0.000 0.468 114 T N 1.121 115.722 114.554 0.079 0.000 2.919 114 T HA 0.440 4.790 4.350 -0.000 0.000 0.282 114 T C 1.035 175.747 174.700 0.021 0.000 1.020 114 T CA -0.534 61.592 62.100 0.043 0.000 0.994 114 T CB 0.979 69.869 68.868 0.037 0.000 1.180 114 T HN 0.410 nan 8.240 nan 0.000 0.566 115 S N 0.065 115.762 115.700 -0.004 0.000 2.693 115 S HA -0.029 4.441 4.470 -0.000 0.000 0.243 115 S C 0.647 175.245 174.600 -0.003 0.000 0.973 115 S CA 0.460 58.649 58.200 -0.018 0.000 0.969 115 S CB -0.736 62.448 63.200 -0.026 0.000 0.771 115 S HN 0.572 nan 8.310 nan 0.000 0.542 116 K N 0.132 120.540 120.400 0.014 0.000 2.501 116 K HA 0.405 4.725 4.320 -0.000 0.000 0.204 116 K C 0.913 177.533 176.600 0.033 0.000 1.067 116 K CA 0.466 56.764 56.287 0.018 0.000 1.060 116 K CB 0.326 32.836 32.500 0.017 0.000 0.873 116 K HN 0.332 nan 8.250 nan 0.000 0.540 117 G N 0.340 109.171 108.800 0.053 0.000 2.358 117 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.198 117 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.198 117 G C -1.453 173.509 174.900 0.103 0.000 1.220 117 G CA -0.545 44.605 45.100 0.084 0.000 1.187 117 G HN -0.101 nan 8.290 nan 0.000 0.544 118 V N 2.341 122.299 119.914 0.073 0.000 2.350 118 V HA 0.622 4.742 4.120 -0.000 0.000 0.276 118 V C 0.069 176.179 176.094 0.026 0.000 1.028 118 V CA -0.592 61.730 62.300 0.037 0.000 0.860 118 V CB 0.902 32.707 31.823 -0.029 0.000 0.990 118 V HN 0.640 nan 8.190 nan 0.000 0.453 119 L N 4.546 125.788 121.223 0.032 0.000 2.319 119 L HA 0.805 5.145 4.340 -0.000 0.000 0.267 119 L C 0.253 177.141 176.870 0.029 0.000 1.011 119 L CA -0.282 54.576 54.840 0.030 0.000 0.818 119 L CB 1.994 44.074 42.059 0.035 0.000 1.316 119 L HN 0.766 nan 8.230 nan 0.000 0.432 120 T N -3.292 111.280 114.554 0.029 0.000 2.900 120 T HA 0.467 4.817 4.350 -0.000 0.000 0.295 120 T C 0.198 174.917 174.700 0.033 0.000 1.044 120 T CA -0.601 61.520 62.100 0.034 0.000 0.995 120 T CB 2.167 71.055 68.868 0.033 0.000 1.072 120 T HN 0.545 nan 8.240 nan 0.000 0.473 121 D N 1.472 121.895 120.400 0.038 0.000 3.423 121 D HA -0.318 4.322 4.640 -0.000 0.000 0.510 121 D C 1.857 178.172 176.300 0.024 0.000 0.603 121 D CA 2.566 56.585 54.000 0.033 0.000 1.141 121 D CB -0.062 40.758 40.800 0.034 0.000 0.337 121 D HN 0.786 nan 8.370 nan 0.000 0.209 122 R N 0.753 121.265 120.500 0.020 0.000 2.224 122 R HA -0.281 4.059 4.340 -0.000 0.000 0.255 122 R C 1.949 178.258 176.300 0.015 0.000 1.130 122 R CA 2.116 58.225 56.100 0.015 0.000 0.957 122 R CB -1.046 29.261 30.300 0.012 0.000 0.907 122 R HN 0.501 nan 8.270 nan 0.000 0.446 123 E N 1.100 121.310 120.200 0.017 0.000 2.041 123 E HA -0.315 4.035 4.350 -0.000 0.000 0.227 123 E C 1.911 178.521 176.600 0.018 0.000 1.039 123 E CA 2.234 58.645 56.400 0.017 0.000 0.904 123 E CB -0.552 29.159 29.700 0.019 0.000 0.808 123 E HN 0.310 nan 8.360 nan 0.000 0.510 124 A N 1.904 124.736 122.820 0.021 0.000 1.884 124 A HA -0.283 4.037 4.320 -0.000 0.000 0.219 124 A C 2.478 180.074 177.584 0.019 0.000 1.197 124 A CA 2.711 54.761 52.037 0.022 0.000 0.637 124 A CB -0.902 18.114 19.000 0.028 0.000 0.827 124 A HN 0.506 nan 8.150 nan 0.000 0.450 125 R N 0.437 120.948 120.500 0.019 0.000 2.179 125 R HA -0.345 3.995 4.340 -0.000 0.000 0.238 125 R C 2.321 178.629 176.300 0.013 0.000 1.119 125 R CA 2.914 59.024 56.100 0.016 0.000 0.915 125 R CB -0.409 29.900 30.300 0.015 0.000 0.870 125 R HN 0.595 nan 8.270 nan 0.000 0.432 126 K N 0.871 121.278 120.400 0.012 0.000 2.074 126 K HA -0.188 4.132 4.320 -0.000 0.000 0.209 126 K C 2.107 178.713 176.600 0.010 0.000 1.048 126 K CA 1.881 58.174 56.287 0.010 0.000 0.926 126 K CB -1.032 31.474 32.500 0.009 0.000 0.713 126 K HN 0.273 nan 8.250 nan 0.000 0.444 127 L N 0.407 121.637 121.223 0.012 0.000 1.955 127 L HA -0.012 4.328 4.340 -0.000 0.000 0.213 127 L C 0.754 177.630 176.870 0.010 0.000 1.072 127 L CA 2.665 57.512 54.840 0.011 0.000 0.755 127 L CB -1.571 40.496 42.059 0.013 0.000 0.888 127 L HN 0.741 nan 8.230 nan 0.000 0.432 128 G N -0.759 108.048 108.800 0.012 0.000 3.238 128 G HA2 0.100 4.060 3.960 -0.000 0.000 0.684 128 G HA3 0.100 4.060 3.960 -0.000 0.000 0.684 128 G C -0.871 174.036 174.900 0.011 0.000 1.156 128 G CA 0.045 45.152 45.100 0.011 0.000 1.048 128 G HN 0.721 nan 8.290 nan 0.000 0.462 129 V N 1.507 121.429 119.914 0.014 0.000 3.245 129 V HA 0.951 5.071 4.120 -0.000 0.000 0.297 129 V C 0.229 176.334 176.094 0.018 0.000 1.748 129 V CA 0.315 62.622 62.300 0.012 0.000 0.993 129 V CB 1.473 33.303 31.823 0.011 0.000 1.094 129 V HN 2.500 nan 8.190 nan 0.000 0.485 130 G N -1.037 107.772 108.800 0.015 0.000 2.696 130 G HA2 0.871 4.831 3.960 -0.000 0.000 0.295 130 G HA3 0.871 4.831 3.960 -0.000 0.000 0.295 130 G C -0.572 174.343 174.900 0.024 0.000 1.398 130 G CA -0.030 45.085 45.100 0.025 0.000 0.920 130 G HN 1.742 nan 8.290 nan 0.000 0.492 131 G N -0.708 108.127 108.800 0.060 0.000 2.559 131 G HA2 0.533 4.493 3.960 -0.000 0.000 0.291 131 G HA3 0.533 4.493 3.960 -0.000 0.000 0.291 131 G C -1.496 173.514 174.900 0.184 0.000 1.424 131 G CA -0.710 44.437 45.100 0.079 0.000 0.786 131 G HN 0.657 nan 8.290 nan 0.000 0.485 132 E N 0.214 120.565 120.200 0.252 0.000 2.259 132 E HA 0.312 4.662 4.350 -0.000 0.000 0.281 132 E C 0.113 176.837 176.600 0.207 0.000 1.037 132 E CA -0.473 56.160 56.400 0.388 0.000 0.854 132 E CB 0.503 30.489 29.700 0.477 0.000 1.051 132 E HN 0.338 nan 8.360 nan 0.000 0.409 133 L N 7.041 128.348 121.223 0.140 0.000 2.515 133 L HA 0.067 4.407 4.340 -0.000 0.000 0.281 133 L C 1.285 178.195 176.870 0.066 0.000 1.131 133 L CA -0.213 54.678 54.840 0.086 0.000 0.905 133 L CB -0.344 41.751 42.059 0.059 0.000 1.246 133 L HN 0.737 nan 8.230 nan 0.000 0.463 134 I N 1.895 122.497 120.570 0.053 0.000 2.034 134 I HA -0.216 3.954 4.170 -0.000 0.000 0.228 134 I C 1.063 177.177 176.117 -0.005 0.000 1.041 134 I CA 1.544 62.849 61.300 0.007 0.000 1.321 134 I CB -0.065 37.895 38.000 -0.066 0.000 1.062 134 I HN 0.699 nan 8.210 nan 0.000 0.389 135 C N -0.654 118.640 119.300 -0.010 0.000 3.306 135 C HA 0.468 4.928 4.460 -0.000 0.000 0.335 135 C C -1.453 173.551 174.990 0.023 0.000 1.382 135 C CA -0.657 58.356 59.018 -0.008 0.000 1.254 135 C CB 1.464 29.171 27.740 -0.056 0.000 1.555 135 C HN 0.606 nan 8.230 nan 0.000 0.463 136 E N 1.560 121.793 120.200 0.055 0.000 2.450 136 E HA 0.877 5.227 4.350 -0.000 0.000 0.272 136 E C -1.702 174.979 176.600 0.135 0.000 0.967 136 E CA -0.474 56.000 56.400 0.123 0.000 0.818 136 E CB 1.355 31.160 29.700 0.176 0.000 1.401 136 E HN 0.749 nan 8.360 nan 0.000 0.450 137 V N -0.252 119.812 119.914 0.250 0.000 3.258 137 V HA 0.735 4.855 4.120 -0.000 0.000 0.299 137 V C -1.170 175.210 176.094 0.476 0.000 1.376 137 V CA -0.385 62.029 62.300 0.190 0.000 1.063 137 V CB 2.217 34.075 31.823 0.057 0.000 1.103 137 V HN 0.898 nan 8.190 nan 0.000 0.451 138 W N 0.000 121.533 121.300 0.389 0.000 2.388 138 W HA 0.000 4.660 4.660 0.000 0.000 0.303 138 W CA 0.000 57.586 57.345 0.401 0.000 1.226 138 W CB 0.000 29.619 29.460 0.265 0.000 1.126 138 W HN 0.000 nan 8.180 nan 0.000 0.535