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 3fg9_1_D DATA FIRST_RESID 2 DATA SEQUENCE ENQKXQEPLV YRRILLTVDE DDNTSSERAF RYATTLAHDY DVPLGICSVL DATA SEQUENCE ESEDINIFXX LTPSKIQAKR KHVEDVVAEY VQLAEQRGVN QVEPLVYEGG DATA SEQUENCE DVDDVILEQV IPEFKPDLLV TGADTEFPHS KIAGAIGPRL ARKAPISVIV DATA SEQUENCE VR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.595 176.600 -0.008 0.000 1.382 2 E CA 0.000 56.395 56.400 -0.008 0.000 0.976 2 E CB 0.000 29.696 29.700 -0.006 0.000 0.812 3 N N 1.548 120.243 118.700 -0.007 0.000 2.037 3 N HA -0.268 4.472 4.740 -0.000 0.000 0.196 3 N C 1.813 177.318 175.510 -0.008 0.000 1.034 3 N CA 2.295 55.341 53.050 -0.007 0.000 0.861 3 N CB -0.185 38.299 38.487 -0.005 0.000 1.039 3 N HN 0.349 nan 8.380 nan 0.000 0.427 4 Q N 0.972 120.767 119.800 -0.009 0.000 2.084 4 Q HA -0.115 4.225 4.340 -0.000 0.000 0.202 4 Q C 0.993 176.985 176.000 -0.013 0.000 0.978 4 Q CA 1.055 56.852 55.803 -0.010 0.000 0.844 4 Q CB -0.019 28.713 28.738 -0.010 0.000 0.898 4 Q HN 0.267 nan 8.270 nan 0.000 0.426 8 E N 3.646 123.831 120.200 -0.026 0.000 2.417 8 E HA 0.202 4.552 4.350 -0.000 0.000 0.261 8 E C -2.024 174.550 176.600 -0.045 0.000 1.000 8 E CA -1.295 55.086 56.400 -0.033 0.000 0.919 8 E CB 0.664 30.341 29.700 -0.038 0.000 0.955 8 E HN -0.126 nan 8.360 nan 0.000 0.455 9 P HA 0.017 nan 4.420 nan 0.000 0.268 9 P C -1.072 176.165 177.300 -0.105 0.000 1.208 9 P CA 0.088 63.153 63.100 -0.058 0.000 0.777 9 P CB 0.390 32.068 31.700 -0.037 0.000 0.875 10 L N 2.508 123.640 121.223 -0.152 0.000 2.349 10 L HA 0.542 4.881 4.340 -0.000 0.000 0.278 10 L C -1.376 175.278 176.870 -0.360 0.000 0.996 10 L CA -0.704 53.985 54.840 -0.252 0.000 0.825 10 L CB 1.448 43.343 42.059 -0.273 0.000 1.243 10 L HN 0.032 nan 8.230 nan 0.000 0.412 11 V N 4.599 124.271 119.914 -0.403 0.000 2.531 11 V HA 0.355 4.474 4.120 -0.000 0.000 0.301 11 V C -0.830 175.012 176.094 -0.419 0.000 1.034 11 V CA -0.613 61.380 62.300 -0.512 0.000 0.865 11 V CB 1.669 33.211 31.823 -0.468 0.000 0.995 11 V HN 0.485 nan 8.190 nan 0.000 0.424 12 Y N 4.734 124.900 120.300 -0.223 0.000 2.442 12 Y HA 0.271 4.820 4.550 -0.000 0.000 0.330 12 Y C 1.512 177.350 175.900 -0.102 0.000 1.129 12 Y CA -0.160 57.869 58.100 -0.118 0.000 1.365 12 Y CB 0.696 39.114 38.460 -0.069 0.000 1.233 12 Y HN 0.488 nan 8.280 nan 0.000 0.529 13 R N 1.983 122.534 120.500 0.085 0.000 2.237 13 R HA 0.209 4.549 4.340 -0.000 0.000 0.195 13 R C -0.172 176.141 176.300 0.022 0.000 0.956 13 R CA 0.294 56.408 56.100 0.023 0.000 1.029 13 R CB 0.216 30.507 30.300 -0.014 0.000 0.972 13 R HN 0.624 nan 8.270 nan 0.000 0.493 14 R N 0.853 121.377 120.500 0.040 0.000 2.512 14 R HA 0.386 4.725 4.340 -0.000 0.000 0.291 14 R C -1.008 175.360 176.300 0.113 0.000 1.097 14 R CA -0.501 55.602 56.100 0.006 0.000 0.940 14 R CB 1.873 32.060 30.300 -0.187 0.000 1.198 14 R HN -0.135 nan 8.270 nan 0.000 0.429 15 I N 4.144 124.835 120.570 0.202 0.000 2.354 15 I HA 0.316 4.486 4.170 -0.000 0.000 0.292 15 I C -0.375 175.887 176.117 0.242 0.000 0.989 15 I CA -1.017 60.380 61.300 0.161 0.000 1.188 15 I CB 1.377 39.419 38.000 0.070 0.000 1.342 15 I HN 0.435 nan 8.210 nan 0.000 0.457 16 L N 7.865 129.176 121.223 0.147 0.000 2.294 16 L HA 0.503 4.843 4.340 -0.000 0.000 0.283 16 L C -0.964 175.890 176.870 -0.026 0.000 1.015 16 L CA -0.526 54.334 54.840 0.033 0.000 0.831 16 L CB 1.313 43.414 42.059 0.070 0.000 1.217 16 L HN 0.495 nan 8.230 nan 0.000 0.420 17 L N 4.947 126.130 121.223 -0.066 0.000 2.264 17 L HA 0.580 4.920 4.340 -0.000 0.000 0.289 17 L C -0.215 176.605 176.870 -0.084 0.000 1.044 17 L CA 0.474 55.278 54.840 -0.061 0.000 0.807 17 L CB 1.304 43.324 42.059 -0.064 0.000 1.192 17 L HN 0.698 nan 8.230 nan 0.000 0.425 18 T N 5.423 119.947 114.554 -0.050 0.000 2.795 18 T HA 0.619 4.969 4.350 -0.000 0.000 0.282 18 T C -0.437 174.252 174.700 -0.019 0.000 0.980 18 T CA -0.333 61.760 62.100 -0.012 0.000 1.012 18 T CB 1.189 70.081 68.868 0.040 0.000 0.936 18 T HN 0.590 nan 8.240 nan 0.000 0.457 19 V N 0.888 120.797 119.914 -0.008 0.000 2.914 19 V HA 0.898 5.017 4.120 -0.000 0.000 0.314 19 V C -0.815 175.314 176.094 0.057 0.000 1.084 19 V CA -1.179 61.082 62.300 -0.065 0.000 0.963 19 V CB 2.174 33.798 31.823 -0.333 0.000 1.025 19 V HN 0.837 nan 8.190 nan 0.000 0.432 20 D N 1.569 121.930 120.400 -0.064 0.000 2.627 20 D HA 0.399 5.039 4.640 -0.000 0.000 0.259 20 D C 0.362 176.669 176.300 0.011 0.000 1.164 20 D CA -0.395 53.510 54.000 -0.159 0.000 1.087 20 D CB 0.980 41.444 40.800 -0.562 0.000 1.217 20 D HN 0.620 nan 8.370 nan 0.000 0.630 21 E N -0.988 119.218 120.200 0.010 0.000 2.474 21 E HA 0.144 4.494 4.350 -0.000 0.000 0.195 21 E C -0.515 176.116 176.600 0.051 0.000 1.039 21 E CA -0.210 56.234 56.400 0.073 0.000 0.881 21 E CB 0.154 29.974 29.700 0.199 0.000 0.970 21 E HN 0.302 nan 8.360 nan 0.000 0.486 22 D N 1.302 121.707 120.400 0.008 0.000 2.312 22 D HA 0.171 4.811 4.640 -0.000 0.000 0.248 22 D C -0.378 175.927 176.300 0.009 0.000 1.086 22 D CA -0.074 53.926 54.000 -0.001 0.000 0.948 22 D CB 0.960 41.741 40.800 -0.032 0.000 1.162 22 D HN -0.112 nan 8.370 nan 0.000 0.446 23 D N 0.582 120.981 120.400 -0.001 0.000 2.278 23 D HA 0.413 5.052 4.640 -0.000 0.000 0.245 23 D C -0.258 176.042 176.300 -0.000 0.000 1.052 23 D CA -0.422 53.576 54.000 -0.003 0.000 0.834 23 D CB 1.302 42.088 40.800 -0.023 0.000 1.194 23 D HN 0.418 nan 8.370 nan 0.000 0.481 24 N N -1.489 117.217 118.700 0.010 0.000 3.227 24 N HA 0.141 4.881 4.740 -0.000 0.000 0.241 24 N C 0.295 175.818 175.510 0.022 0.000 1.480 24 N CA -0.674 52.381 53.050 0.009 0.000 0.886 24 N CB 0.366 38.854 38.487 0.002 0.000 1.406 24 N HN -0.052 nan 8.380 nan 0.000 0.514 25 T N -0.548 114.017 114.554 0.018 0.000 2.788 25 T HA -0.171 4.179 4.350 -0.000 0.000 0.268 25 T C 1.691 176.414 174.700 0.038 0.000 1.044 25 T CA 2.174 64.290 62.100 0.027 0.000 1.139 25 T CB -0.592 68.287 68.868 0.018 0.000 0.867 25 T HN 0.697 nan 8.240 nan 0.000 0.454 26 S N 1.203 116.919 115.700 0.027 0.000 2.383 26 S HA -0.079 4.391 4.470 -0.000 0.000 0.227 26 S C 2.299 176.930 174.600 0.052 0.000 1.026 26 S CA 1.310 59.527 58.200 0.028 0.000 0.981 26 S CB -0.554 62.651 63.200 0.008 0.000 0.818 26 S HN 0.352 nan 8.310 nan 0.000 0.472 27 S N 1.728 117.464 115.700 0.060 0.000 2.356 27 S HA -0.124 4.346 4.470 -0.000 0.000 0.223 27 S C 1.956 176.659 174.600 0.172 0.000 1.032 27 S CA 1.372 59.634 58.200 0.103 0.000 1.005 27 S CB -0.525 62.738 63.200 0.105 0.000 0.867 27 S HN 0.760 nan 8.310 nan 0.000 0.449 28 E N 1.243 121.528 120.200 0.141 0.000 2.051 28 E HA -0.178 4.172 4.350 -0.000 0.000 0.192 28 E C 2.158 178.889 176.600 0.218 0.000 0.991 28 E CA 0.940 57.446 56.400 0.176 0.000 0.799 28 E CB -0.054 29.708 29.700 0.103 0.000 0.748 28 E HN 0.393 nan 8.360 nan 0.000 0.449 29 R N -0.010 120.579 120.500 0.147 0.000 2.115 29 R HA -0.020 4.320 4.340 -0.000 0.000 0.226 29 R C 2.452 178.849 176.300 0.162 0.000 1.100 29 R CA 0.937 57.118 56.100 0.135 0.000 0.980 29 R CB -0.232 30.117 30.300 0.081 0.000 0.875 29 R HN 0.178 nan 8.270 nan 0.000 0.445 30 A N 0.886 123.795 122.820 0.149 0.000 1.902 30 A HA -0.206 4.114 4.320 -0.000 0.000 0.217 30 A C 1.936 179.638 177.584 0.197 0.000 1.181 30 A CA 1.161 53.289 52.037 0.151 0.000 0.623 30 A CB -0.622 18.435 19.000 0.095 0.000 0.818 30 A HN 0.369 nan 8.150 nan 0.000 0.443 31 F N 0.725 120.728 119.950 0.088 0.000 2.102 31 F HA -0.167 4.359 4.527 -0.000 0.000 0.298 31 F C 2.377 178.236 175.800 0.097 0.000 1.105 31 F CA 1.981 60.038 58.000 0.094 0.000 1.239 31 F CB -0.244 38.875 39.000 0.198 0.000 0.991 31 F HN 0.119 nan 8.300 nan 0.000 0.474 32 R N -1.382 119.197 120.500 0.132 0.000 2.092 32 R HA -0.206 4.134 4.340 -0.000 0.000 0.231 32 R C 2.177 178.461 176.300 -0.028 0.000 1.119 32 R CA 1.760 57.863 56.100 0.005 0.000 0.970 32 R CB -0.992 29.380 30.300 0.121 0.000 0.864 32 R HN 0.477 nan 8.270 nan 0.000 0.440 33 Y N 1.244 121.520 120.300 -0.039 0.000 2.145 33 Y HA -0.181 4.369 4.550 -0.000 0.000 0.286 33 Y C 2.283 178.151 175.900 -0.054 0.000 1.145 33 Y CA 1.326 59.410 58.100 -0.026 0.000 1.148 33 Y CB -0.444 38.014 38.460 -0.003 0.000 0.981 33 Y HN 0.030 nan 8.280 nan 0.000 0.507 34 A N -0.295 122.436 122.820 -0.149 0.000 1.902 34 A HA -0.207 4.113 4.320 -0.000 0.000 0.217 34 A C 2.280 179.693 177.584 -0.284 0.000 1.181 34 A CA 2.676 54.575 52.037 -0.231 0.000 0.623 34 A CB -1.530 17.412 19.000 -0.098 0.000 0.818 34 A HN 0.634 nan 8.150 nan 0.000 0.443 35 T N -3.915 110.415 114.554 -0.373 0.000 2.942 35 T HA -0.070 4.280 4.350 -0.000 0.000 0.265 35 T C 1.797 176.381 174.700 -0.194 0.000 1.062 35 T CA 1.758 63.654 62.100 -0.340 0.000 1.139 35 T CB -0.791 67.725 68.868 -0.588 0.000 0.883 35 T HN 0.287 nan 8.240 nan 0.000 0.468 36 T N 2.242 116.673 114.554 -0.206 0.000 2.746 36 T HA 0.083 4.433 4.350 -0.000 0.000 0.267 36 T C 1.800 176.451 174.700 -0.081 0.000 1.039 36 T CA 1.196 63.219 62.100 -0.129 0.000 1.142 36 T CB -0.518 68.285 68.868 -0.108 0.000 0.866 36 T HN 0.305 nan 8.240 nan 0.000 0.444 37 L N 0.617 121.725 121.223 -0.190 0.000 1.994 37 L HA -0.106 4.234 4.340 -0.000 0.000 0.208 37 L C 2.753 179.669 176.870 0.076 0.000 1.071 37 L CA 1.667 56.472 54.840 -0.058 0.000 0.745 37 L CB -0.570 41.311 42.059 -0.296 0.000 0.892 37 L HN 0.283 nan 8.230 nan 0.000 0.431 38 A N -1.076 121.741 122.820 -0.005 0.000 1.902 38 A HA -0.300 4.020 4.320 -0.000 0.000 0.217 38 A C 2.279 179.897 177.584 0.058 0.000 1.181 38 A CA 1.730 53.790 52.037 0.039 0.000 0.623 38 A CB -1.080 17.924 19.000 0.007 0.000 0.818 38 A HN 0.730 nan 8.150 nan 0.000 0.443 39 H N 0.193 119.233 119.070 -0.050 0.000 2.293 39 H HA -0.141 4.414 4.556 -0.000 0.000 0.300 39 H C 1.247 176.529 175.328 -0.076 0.000 1.082 39 H CA 2.031 58.046 56.048 -0.054 0.000 1.308 39 H CB -0.219 29.501 29.762 -0.070 0.000 1.375 39 H HN 0.372 nan 8.280 nan 0.000 0.495 40 D N -0.252 120.171 120.400 0.039 0.000 2.178 40 D HA -0.112 4.528 4.640 -0.000 0.000 0.202 40 D C 1.350 177.401 176.300 -0.415 0.000 0.974 40 D CA 0.978 54.866 54.000 -0.187 0.000 0.841 40 D CB -0.297 40.324 40.800 -0.298 0.000 0.953 40 D HN 0.487 nan 8.370 nan 0.000 0.478 41 Y N -0.035 120.240 120.300 -0.041 0.000 2.458 41 Y HA 0.125 4.675 4.550 -0.000 0.000 0.256 41 Y C 0.114 175.982 175.900 -0.053 0.000 1.159 41 Y CA -0.437 57.639 58.100 -0.040 0.000 1.261 41 Y CB 0.403 38.852 38.460 -0.019 0.000 1.119 41 Y HN -0.229 nan 8.280 nan 0.000 0.524 42 D N 1.006 121.415 120.400 0.015 0.000 2.737 42 D HA -0.139 4.501 4.640 -0.000 0.000 0.238 42 D C -0.869 175.450 176.300 0.032 0.000 1.157 42 D CA 0.812 54.803 54.000 -0.015 0.000 0.694 42 D CB -0.921 39.851 40.800 -0.046 0.000 1.021 42 D HN 0.175 nan 8.370 nan 0.000 0.420 43 V N -2.029 117.918 119.914 0.055 0.000 3.001 43 V HA 0.915 5.035 4.120 -0.000 0.000 0.314 43 V C -2.449 173.684 176.094 0.064 0.000 1.099 43 V CA -2.052 60.282 62.300 0.056 0.000 0.989 43 V CB 2.121 33.985 31.823 0.068 0.000 1.040 43 V HN -0.037 nan 8.190 nan 0.000 0.434 44 P HA 0.438 nan 4.420 nan 0.000 0.271 44 P C -1.042 176.378 177.300 0.200 0.000 1.218 44 P CA -0.065 63.111 63.100 0.126 0.000 0.780 44 P CB 0.710 32.478 31.700 0.113 0.000 0.901 45 L N 2.540 123.888 121.223 0.208 0.000 2.362 45 L HA 0.778 5.118 4.340 -0.000 0.000 0.275 45 L C -0.227 176.703 176.870 0.100 0.000 0.998 45 L CA -0.246 54.692 54.840 0.164 0.000 0.820 45 L CB 1.559 43.650 42.059 0.054 0.000 1.270 45 L HN 0.477 nan 8.230 nan 0.000 0.415 46 G N 5.537 114.244 108.800 -0.154 0.000 2.415 46 G HA2 0.649 4.609 3.960 -0.000 0.000 0.327 46 G HA3 0.649 4.609 3.960 -0.000 0.000 0.327 46 G C -1.116 173.581 174.900 -0.339 0.000 1.182 46 G CA -0.491 44.241 45.100 -0.612 0.000 0.924 46 G HN 0.594 nan 8.290 nan 0.000 0.470 47 I N 1.802 122.244 120.570 -0.213 0.000 2.382 47 I HA 0.317 4.487 4.170 -0.000 0.000 0.286 47 I C 0.210 176.263 176.117 -0.107 0.000 1.002 47 I CA -0.724 60.499 61.300 -0.128 0.000 1.135 47 I CB 1.572 39.547 38.000 -0.041 0.000 1.288 47 I HN 0.631 nan 8.210 nan 0.000 0.448 48 C N 3.202 122.442 119.300 -0.101 0.000 2.561 48 C HA 0.909 5.369 4.460 -0.000 0.000 0.319 48 C C -0.112 174.890 174.990 0.020 0.000 1.198 48 C CA -0.380 58.614 59.018 -0.039 0.000 1.665 48 C CB 1.413 29.101 27.740 -0.086 0.000 2.258 48 C HN 0.790 nan 8.230 nan 0.000 0.493 49 S N 0.985 116.728 115.700 0.071 0.000 2.651 49 S HA 0.881 5.351 4.470 -0.000 0.000 0.279 49 S C -1.409 173.235 174.600 0.073 0.000 1.148 49 S CA -0.372 57.908 58.200 0.135 0.000 0.837 49 S CB 1.827 65.146 63.200 0.199 0.000 1.138 49 S HN 1.114 nan 8.310 nan 0.000 0.478 50 V N 2.679 122.592 119.914 -0.002 0.000 2.789 50 V HA 0.620 4.740 4.120 -0.000 0.000 0.311 50 V C -0.821 175.295 176.094 0.035 0.000 1.073 50 V CA -0.654 61.598 62.300 -0.080 0.000 0.921 50 V CB 1.683 33.306 31.823 -0.333 0.000 1.009 50 V HN 0.796 nan 8.190 nan 0.000 0.426 51 L N 1.916 123.166 121.223 0.045 0.000 2.322 51 L HA 0.574 4.914 4.340 -0.000 0.000 0.269 51 L C 0.178 177.001 176.870 -0.078 0.000 1.012 51 L CA -0.554 54.296 54.840 0.016 0.000 0.815 51 L CB 1.896 43.959 42.059 0.007 0.000 1.295 51 L HN 0.657 nan 8.230 nan 0.000 0.438 52 E N 0.843 120.860 120.200 -0.305 0.000 2.316 52 E HA 0.159 4.509 4.350 -0.000 0.000 0.275 52 E C -0.539 175.973 176.600 -0.148 0.000 1.029 52 E CA -0.343 55.841 56.400 -0.359 0.000 0.871 52 E CB 0.875 30.250 29.700 -0.542 0.000 1.022 52 E HN 0.572 nan 8.360 nan 0.000 0.418 53 S N 3.479 119.129 115.700 -0.082 0.000 2.632 53 S HA 0.227 4.697 4.470 -0.000 0.000 0.271 53 S C -0.016 174.552 174.600 -0.053 0.000 1.260 53 S CA -0.908 57.261 58.200 -0.051 0.000 1.010 53 S CB 1.278 64.463 63.200 -0.024 0.000 0.965 53 S HN 0.504 nan 8.310 nan 0.000 0.534 54 E N 0.843 121.013 120.200 -0.049 0.000 2.229 54 E HA 0.137 4.487 4.350 -0.000 0.000 0.283 54 E C -0.233 176.345 176.600 -0.037 0.000 1.030 54 E CA -0.395 55.975 56.400 -0.050 0.000 0.836 54 E CB 0.848 30.510 29.700 -0.063 0.000 1.068 54 E HN 0.611 nan 8.360 nan 0.000 0.401 55 D N 1.975 122.357 120.400 -0.029 0.000 2.271 55 D HA 0.100 4.739 4.640 -0.000 0.000 0.206 55 D C 0.433 176.724 176.300 -0.014 0.000 0.967 55 D CA 0.815 54.806 54.000 -0.016 0.000 0.867 55 D CB 0.649 41.445 40.800 -0.007 0.000 0.960 55 D HN 0.369 nan 8.370 nan 0.000 0.509 56 I N 1.599 122.154 120.570 -0.025 0.000 2.466 56 I HA 0.152 4.321 4.170 -0.000 0.000 0.289 56 I C -0.483 175.594 176.117 -0.067 0.000 1.026 56 I CA -0.964 60.324 61.300 -0.020 0.000 1.078 56 I CB 1.822 39.822 38.000 -0.001 0.000 1.249 56 I HN -0.315 nan 8.210 nan 0.000 0.429 57 N N 6.479 125.128 118.700 -0.084 0.000 2.458 57 N HA 0.245 4.985 4.740 -0.000 0.000 0.258 57 N C -0.559 174.703 175.510 -0.414 0.000 1.219 57 N CA 0.126 53.017 53.050 -0.264 0.000 0.902 57 N CB 1.046 39.373 38.487 -0.267 0.000 1.076 57 N HN 0.356 nan 8.380 nan 0.000 0.455 58 I N 2.367 122.607 120.570 -0.551 0.000 2.493 58 I HA 0.453 4.623 4.170 -0.000 0.000 0.298 58 I C 0.007 175.717 176.117 -0.677 0.000 0.998 58 I CA -0.440 60.610 61.300 -0.417 0.000 1.137 58 I CB 0.763 38.653 38.000 -0.183 0.000 1.310 58 I HN 0.291 nan 8.210 nan 0.000 0.445 63 T N 1.036 115.578 114.554 -0.019 0.000 2.665 63 T HA -0.121 4.229 4.350 -0.000 0.000 0.268 63 T C -0.656 174.023 174.700 -0.034 0.000 1.035 63 T CA 1.956 64.040 62.100 -0.027 0.000 1.151 63 T CB -1.185 67.662 68.868 -0.034 0.000 0.862 63 T HN 0.166 nan 8.240 nan 0.000 0.438 64 P HA -0.029 nan 4.420 nan 0.000 0.216 64 P C 1.828 179.110 177.300 -0.029 0.000 1.153 64 P CA 1.098 64.173 63.100 -0.042 0.000 0.858 64 P CB -0.204 31.469 31.700 -0.044 0.000 0.789 65 S N -0.692 114.996 115.700 -0.021 0.000 2.382 65 S HA -0.178 4.292 4.470 -0.000 0.000 0.228 65 S C 1.893 176.485 174.600 -0.014 0.000 1.027 65 S CA 1.391 59.583 58.200 -0.015 0.000 0.991 65 S CB -0.564 62.629 63.200 -0.011 0.000 0.823 65 S HN 0.205 nan 8.310 nan 0.000 0.469 66 K N 1.295 121.685 120.400 -0.017 0.000 2.103 66 K HA 0.030 4.350 4.320 -0.000 0.000 0.204 66 K C 2.115 178.705 176.600 -0.016 0.000 1.052 66 K CA 1.033 57.310 56.287 -0.017 0.000 0.945 66 K CB -0.180 32.308 32.500 -0.019 0.000 0.722 66 K HN 0.464 nan 8.250 nan 0.000 0.443 67 I N -0.577 119.980 120.570 -0.022 0.000 2.353 67 I HA -0.177 3.993 4.170 -0.000 0.000 0.248 67 I C 1.939 178.049 176.117 -0.012 0.000 1.119 67 I CA 1.498 62.785 61.300 -0.022 0.000 1.417 67 I CB -0.676 37.302 38.000 -0.036 0.000 1.078 67 I HN 0.186 nan 8.210 nan 0.000 0.421 68 Q N 2.014 121.806 119.800 -0.012 0.000 2.170 68 Q HA -0.090 4.250 4.340 -0.000 0.000 0.203 68 Q C 2.200 178.206 176.000 0.010 0.000 0.976 68 Q CA 2.520 58.320 55.803 -0.004 0.000 0.858 68 Q CB -0.588 28.146 28.738 -0.008 0.000 0.907 68 Q HN 0.659 nan 8.270 nan 0.000 0.433 69 A N 0.114 122.939 122.820 0.008 0.000 1.902 69 A HA -0.185 4.135 4.320 -0.000 0.000 0.217 69 A C 2.051 179.662 177.584 0.046 0.000 1.181 69 A CA 1.926 53.974 52.037 0.019 0.000 0.623 69 A CB -0.537 18.463 19.000 0.000 0.000 0.818 69 A HN 0.333 nan 8.150 nan 0.000 0.443 70 K N 0.160 120.582 120.400 0.037 0.000 2.057 70 K HA -0.099 4.221 4.320 -0.000 0.000 0.206 70 K C 2.188 178.847 176.600 0.099 0.000 1.050 70 K CA 1.663 57.992 56.287 0.070 0.000 0.935 70 K CB -0.304 32.217 32.500 0.035 0.000 0.715 70 K HN 0.434 nan 8.250 nan 0.000 0.439 71 R N 0.303 120.835 120.500 0.054 0.000 2.073 71 R HA -0.161 4.178 4.340 -0.000 0.000 0.234 71 R C 2.048 178.377 176.300 0.048 0.000 1.134 71 R CA 1.902 58.027 56.100 0.041 0.000 0.952 71 R CB -0.279 30.028 30.300 0.012 0.000 0.850 71 R HN 0.047 nan 8.270 nan 0.000 0.433 72 K N 0.269 120.701 120.400 0.052 0.000 2.063 72 K HA -0.232 4.088 4.320 -0.000 0.000 0.208 72 K C 2.103 178.747 176.600 0.074 0.000 1.048 72 K CA 2.155 58.472 56.287 0.050 0.000 0.928 72 K CB -0.651 31.876 32.500 0.046 0.000 0.713 72 K HN 0.454 nan 8.250 nan 0.000 0.442 73 H N -0.413 118.665 119.070 0.014 0.000 2.321 73 H HA -0.077 4.479 4.556 -0.000 0.000 0.300 73 H C 1.737 177.086 175.328 0.035 0.000 1.087 73 H CA 1.991 58.050 56.048 0.019 0.000 1.319 73 H CB 0.151 29.924 29.762 0.019 0.000 1.379 73 H HN 0.088 nan 8.280 nan 0.000 0.501 74 V N 1.349 121.231 119.914 -0.054 0.000 2.358 74 V HA -0.202 3.918 4.120 -0.000 0.000 0.246 74 V C 2.336 178.403 176.094 -0.045 0.000 1.047 74 V CA 1.974 64.233 62.300 -0.068 0.000 1.035 74 V CB -0.504 31.360 31.823 0.069 0.000 0.658 74 V HN 0.427 nan 8.190 nan 0.000 0.452 75 E N 0.020 120.211 120.200 -0.015 0.000 2.085 75 E HA -0.253 4.097 4.350 -0.000 0.000 0.194 75 E C 1.947 178.535 176.600 -0.021 0.000 0.994 75 E CA 1.627 58.022 56.400 -0.008 0.000 0.801 75 E CB -0.164 29.535 29.700 -0.001 0.000 0.743 75 E HN 0.607 nan 8.360 nan 0.000 0.453 76 D N -0.108 120.264 120.400 -0.047 0.000 2.117 76 D HA -0.114 4.526 4.640 -0.000 0.000 0.198 76 D C 2.016 178.265 176.300 -0.085 0.000 0.982 76 D CA 0.590 54.556 54.000 -0.056 0.000 0.828 76 D CB -0.291 40.481 40.800 -0.047 0.000 0.967 76 D HN -0.006 nan 8.370 nan 0.000 0.464 77 V N 0.566 120.390 119.914 -0.151 0.000 2.255 77 V HA -0.230 3.890 4.120 -0.000 0.000 0.247 77 V C 2.594 178.723 176.094 0.058 0.000 1.051 77 V CA 1.236 63.469 62.300 -0.111 0.000 1.018 77 V CB -0.448 31.280 31.823 -0.158 0.000 0.641 77 V HN 0.074 nan 8.190 nan 0.000 0.445 78 V N 0.115 120.078 119.914 0.081 0.000 2.343 78 V HA -0.247 3.873 4.120 -0.000 0.000 0.247 78 V C 2.669 178.833 176.094 0.115 0.000 1.051 78 V CA 1.951 64.334 62.300 0.137 0.000 1.036 78 V CB -1.149 30.718 31.823 0.074 0.000 0.654 78 V HN 0.571 nan 8.190 nan 0.000 0.451 79 A N -0.380 122.469 122.820 0.050 0.000 1.933 79 A HA -0.288 4.032 4.320 -0.000 0.000 0.218 79 A C 2.291 179.891 177.584 0.027 0.000 1.175 79 A CA 2.058 54.116 52.037 0.035 0.000 0.628 79 A CB -0.514 18.492 19.000 0.010 0.000 0.814 79 A HN 0.644 nan 8.150 nan 0.000 0.444 80 E N -1.447 118.743 120.200 -0.017 0.000 2.051 80 E HA -0.238 4.112 4.350 -0.000 0.000 0.192 80 E C 1.777 178.325 176.600 -0.086 0.000 0.991 80 E CA 1.482 57.828 56.400 -0.089 0.000 0.799 80 E CB -0.300 29.289 29.700 -0.185 0.000 0.748 80 E HN 0.690 nan 8.360 nan 0.000 0.449 81 Y N 0.131 120.380 120.300 -0.086 0.000 2.181 81 Y HA -0.207 4.343 4.550 0.000 0.000 0.288 81 Y C 2.336 178.292 175.900 0.093 0.000 1.146 81 Y CA 1.146 59.195 58.100 -0.085 0.000 1.164 81 Y CB -0.340 38.102 38.460 -0.030 0.000 0.982 81 Y HN -0.018 nan 8.280 nan 0.000 0.515 82 V N -0.140 119.916 119.914 0.237 0.000 2.343 82 V HA -0.337 3.783 4.120 -0.000 0.000 0.247 82 V C 2.334 178.518 176.094 0.151 0.000 1.051 82 V CA 2.153 64.562 62.300 0.182 0.000 1.036 82 V CB -0.659 31.230 31.823 0.111 0.000 0.654 82 V HN 0.422 nan 8.190 nan 0.000 0.451 83 Q N -0.308 119.552 119.800 0.100 0.000 2.061 83 Q HA -0.223 4.117 4.340 -0.000 0.000 0.204 83 Q C 2.249 178.310 176.000 0.102 0.000 0.984 83 Q CA 1.942 57.789 55.803 0.073 0.000 0.846 83 Q CB -0.176 28.578 28.738 0.027 0.000 0.902 83 Q HN 0.604 nan 8.270 nan 0.000 0.421 84 L N -0.012 121.281 121.223 0.117 0.000 2.093 84 L HA -0.145 4.195 4.340 -0.000 0.000 0.208 84 L C 2.533 179.632 176.870 0.382 0.000 1.085 84 L CA 0.867 55.817 54.840 0.184 0.000 0.755 84 L CB -0.529 41.542 42.059 0.021 0.000 0.904 84 L HN 0.302 nan 8.230 nan 0.000 0.435 85 A N -0.089 123.010 122.820 0.464 0.000 1.930 85 A HA -0.201 4.119 4.320 -0.000 0.000 0.217 85 A C 2.155 179.829 177.584 0.149 0.000 1.175 85 A CA 1.484 53.690 52.037 0.281 0.000 0.627 85 A CB -0.341 18.794 19.000 0.225 0.000 0.815 85 A HN 0.438 nan 8.150 nan 0.000 0.443 86 E N -0.359 119.924 120.200 0.138 0.000 2.072 86 E HA -0.219 4.130 4.350 -0.000 0.000 0.191 86 E C 2.244 178.897 176.600 0.088 0.000 0.985 86 E CA 1.300 57.757 56.400 0.096 0.000 0.801 86 E CB -0.197 29.551 29.700 0.079 0.000 0.750 86 E HN 0.726 nan 8.360 nan 0.000 0.452 87 Q N 0.274 120.130 119.800 0.094 0.000 2.124 87 Q HA -0.185 4.154 4.340 -0.000 0.000 0.202 87 Q C 2.177 178.219 176.000 0.070 0.000 0.977 87 Q CA 1.104 56.952 55.803 0.076 0.000 0.850 87 Q CB -0.090 28.692 28.738 0.073 0.000 0.901 87 Q HN -0.032 nan 8.270 nan 0.000 0.429 88 R N -0.070 120.480 120.500 0.083 0.000 2.189 88 R HA -0.069 4.271 4.340 -0.000 0.000 0.223 88 R C 0.902 177.225 176.300 0.038 0.000 1.092 88 R CA 1.562 57.679 56.100 0.029 0.000 0.989 88 R CB -0.205 30.098 30.300 0.005 0.000 0.876 88 R HN 0.333 nan 8.270 nan 0.000 0.457 89 G N -1.259 107.605 108.800 0.106 0.000 2.143 89 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.175 89 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.175 89 G C -0.465 174.548 174.900 0.189 0.000 1.004 89 G CA -0.039 45.170 45.100 0.182 0.000 0.671 89 G HN 0.196 nan 8.290 nan 0.000 0.512 90 V N 1.027 121.017 119.914 0.127 0.000 2.479 90 V HA 0.128 4.248 4.120 -0.000 0.000 0.281 90 V C 1.634 177.763 176.094 0.059 0.000 1.031 90 V CA 0.985 63.334 62.300 0.083 0.000 1.038 90 V CB 0.820 32.675 31.823 0.054 0.000 0.981 90 V HN 0.467 nan 8.190 nan 0.000 0.478 91 N N 2.901 121.621 118.700 0.034 0.000 2.216 91 N HA -0.085 4.655 4.740 -0.000 0.000 0.183 91 N C 0.857 176.391 175.510 0.040 0.000 1.017 91 N CA 0.591 53.657 53.050 0.027 0.000 0.861 91 N CB 0.183 38.672 38.487 0.004 0.000 0.986 91 N HN 0.737 nan 8.380 nan 0.000 0.428 92 Q N 1.153 120.983 119.800 0.050 0.000 2.394 92 Q HA 0.415 4.755 4.340 -0.000 0.000 0.261 92 Q C -1.987 174.064 176.000 0.085 0.000 1.023 92 Q CA -0.434 55.409 55.803 0.066 0.000 0.720 92 Q CB 1.261 30.040 28.738 0.067 0.000 1.241 92 Q HN -0.127 nan 8.270 nan 0.000 0.483 93 V N 3.646 123.608 119.914 0.081 0.000 2.638 93 V HA 0.565 4.685 4.120 -0.000 0.000 0.306 93 V C -0.772 175.364 176.094 0.070 0.000 1.052 93 V CA -0.784 61.563 62.300 0.078 0.000 0.885 93 V CB 1.757 33.627 31.823 0.079 0.000 0.999 93 V HN 0.824 nan 8.190 nan 0.000 0.424 94 E N 4.796 125.024 120.200 0.046 0.000 2.314 94 E HA 0.622 4.972 4.350 -0.000 0.000 0.272 94 E C -3.119 173.467 176.600 -0.024 0.000 0.884 94 E CA -2.294 54.122 56.400 0.028 0.000 0.753 94 E CB 3.166 32.906 29.700 0.067 0.000 1.213 94 E HN 0.428 nan 8.360 nan 0.000 0.432 95 P HA 0.159 nan 4.420 nan 0.000 0.275 95 P C -0.572 176.721 177.300 -0.011 0.000 1.227 95 P CA -0.378 62.720 63.100 -0.003 0.000 0.781 95 P CB 0.803 32.512 31.700 0.016 0.000 0.906 96 L N 3.266 124.490 121.223 0.002 0.000 2.481 96 L HA 0.294 4.634 4.340 -0.000 0.000 0.255 96 L C -0.370 176.613 176.870 0.189 0.000 1.192 96 L CA -0.745 54.158 54.840 0.104 0.000 0.924 96 L CB 1.599 43.700 42.059 0.070 0.000 1.179 96 L HN 0.045 nan 8.230 nan 0.000 0.491 97 V N 1.825 121.787 119.914 0.080 0.000 2.364 97 V HA 0.389 4.508 4.120 -0.000 0.000 0.272 97 V C -0.459 175.641 176.094 0.008 0.000 1.036 97 V CA -0.209 62.134 62.300 0.072 0.000 0.880 97 V CB 0.767 32.595 31.823 0.008 0.000 0.991 97 V HN 0.357 nan 8.190 nan 0.000 0.460 98 Y N 2.929 123.210 120.300 -0.033 0.000 2.630 98 Y HA 0.686 5.235 4.550 -0.000 0.000 0.337 98 Y C 0.333 176.211 175.900 -0.038 0.000 1.051 98 Y CA -0.985 57.094 58.100 -0.035 0.000 1.121 98 Y CB 2.183 40.616 38.460 -0.044 0.000 1.299 98 Y HN 0.717 nan 8.280 nan 0.000 0.498 99 E N 0.055 120.333 120.200 0.130 0.000 2.383 99 E HA 0.839 5.188 4.350 -0.000 0.000 0.275 99 E C -0.918 175.715 176.600 0.056 0.000 0.918 99 E CA -1.095 55.338 56.400 0.056 0.000 0.764 99 E CB 2.741 32.446 29.700 0.008 0.000 1.252 99 E HN 0.780 nan 8.360 nan 0.000 0.449 100 G N 0.161 108.980 108.800 0.031 0.000 2.427 100 G HA2 0.481 4.441 3.960 -0.000 0.000 0.306 100 G HA3 0.481 4.441 3.960 -0.000 0.000 0.306 100 G C -0.053 174.866 174.900 0.031 0.000 1.280 100 G CA -0.237 44.880 45.100 0.029 0.000 0.837 100 G HN 0.684 nan 8.290 nan 0.000 0.482 101 G N -0.662 108.160 108.800 0.036 0.000 2.535 101 G HA2 0.315 4.275 3.960 -0.000 0.000 0.210 101 G HA3 0.315 4.275 3.960 -0.000 0.000 0.210 101 G C 0.116 175.081 174.900 0.109 0.000 1.593 101 G CA 1.056 46.195 45.100 0.065 0.000 0.948 101 G HN 0.748 nan 8.290 nan 0.000 0.476 102 D N -0.350 120.080 120.400 0.050 0.000 2.401 102 D HA 0.156 4.796 4.640 -0.000 0.000 0.254 102 D C 1.396 177.665 176.300 -0.053 0.000 1.192 102 D CA -0.015 53.988 54.000 0.006 0.000 0.885 102 D CB 1.546 42.343 40.800 -0.006 0.000 1.147 102 D HN -0.008 nan 8.370 nan 0.000 0.478 103 V N 3.971 123.798 119.914 -0.144 0.000 2.392 103 V HA -0.270 3.850 4.120 -0.000 0.000 0.249 103 V C 1.133 177.117 176.094 -0.183 0.000 1.059 103 V CA 2.240 64.383 62.300 -0.262 0.000 1.051 103 V CB -0.405 31.064 31.823 -0.590 0.000 0.658 103 V HN 0.624 nan 8.190 nan 0.000 0.455 104 D N 0.198 120.528 120.400 -0.116 0.000 2.092 104 D HA -0.176 4.464 4.640 -0.000 0.000 0.193 104 D C 1.893 178.151 176.300 -0.071 0.000 0.994 104 D CA 1.884 55.839 54.000 -0.075 0.000 0.828 104 D CB -0.437 40.337 40.800 -0.044 0.000 0.963 104 D HN 0.514 nan 8.370 nan 0.000 0.450 105 D N -0.394 119.972 120.400 -0.058 0.000 2.144 105 D HA -0.075 4.565 4.640 -0.000 0.000 0.200 105 D C 2.222 178.486 176.300 -0.060 0.000 0.978 105 D CA 0.283 54.256 54.000 -0.046 0.000 0.833 105 D CB -0.250 40.535 40.800 -0.026 0.000 0.961 105 D HN 0.067 nan 8.370 nan 0.000 0.470 106 V N 1.011 120.879 119.914 -0.076 0.000 2.287 106 V HA -0.230 3.890 4.120 -0.000 0.000 0.248 106 V C 2.458 178.451 176.094 -0.168 0.000 1.053 106 V CA 1.242 63.485 62.300 -0.096 0.000 1.027 106 V CB -0.374 31.396 31.823 -0.089 0.000 0.646 106 V HN 0.204 nan 8.190 nan 0.000 0.447 107 I N -0.627 119.840 120.570 -0.172 0.000 2.252 107 I HA -0.226 3.944 4.170 -0.000 0.000 0.245 107 I C 2.274 178.311 176.117 -0.133 0.000 1.102 107 I CA 1.556 62.746 61.300 -0.184 0.000 1.385 107 I CB -0.253 37.663 38.000 -0.141 0.000 1.064 107 I HN 0.246 nan 8.210 nan 0.000 0.414 108 L N -0.044 121.124 121.223 -0.091 0.000 2.109 108 L HA -0.130 4.210 4.340 -0.000 0.000 0.207 108 L C 2.191 179.030 176.870 -0.052 0.000 1.086 108 L CA 1.335 56.140 54.840 -0.059 0.000 0.760 108 L CB -0.331 41.703 42.059 -0.042 0.000 0.910 108 L HN 0.231 nan 8.230 nan 0.000 0.437 109 E N -1.253 118.914 120.200 -0.055 0.000 2.307 109 E HA -0.045 4.305 4.350 -0.000 0.000 0.195 109 E C 1.779 178.360 176.600 -0.030 0.000 0.975 109 E CA 0.286 56.667 56.400 -0.032 0.000 0.878 109 E CB 0.407 30.096 29.700 -0.019 0.000 0.845 109 E HN 0.520 nan 8.360 nan 0.000 0.488 110 Q N -0.184 119.573 119.800 -0.072 0.000 2.606 110 Q HA 0.058 4.398 4.340 -0.000 0.000 0.215 110 Q C 2.292 178.175 176.000 -0.195 0.000 0.908 110 Q CA 0.329 56.093 55.803 -0.064 0.000 0.908 110 Q CB 0.467 29.203 28.738 -0.004 0.000 1.120 110 Q HN 0.016 nan 8.270 nan 0.000 0.628 111 V N 1.674 121.322 119.914 -0.442 0.000 2.261 111 V HA -0.251 3.868 4.120 -0.000 0.000 0.246 111 V C 2.229 178.248 176.094 -0.125 0.000 1.047 111 V CA 1.711 63.708 62.300 -0.505 0.000 1.015 111 V CB -0.525 30.951 31.823 -0.579 0.000 0.642 111 V HN 0.303 nan 8.190 nan 0.000 0.446 112 I N 0.136 120.657 120.570 -0.082 0.000 2.179 112 I HA -0.157 4.013 4.170 -0.000 0.000 0.242 112 I C -0.135 175.993 176.117 0.019 0.000 1.088 112 I CA 1.759 63.060 61.300 0.002 0.000 1.357 112 I CB -1.399 36.593 38.000 -0.013 0.000 1.051 112 I HN 0.354 nan 8.210 nan 0.000 0.409 113 P HA -0.146 nan 4.420 nan 0.000 0.218 113 P C 1.197 178.521 177.300 0.041 0.000 1.149 113 P CA 1.408 64.518 63.100 0.016 0.000 0.817 113 P CB 0.027 31.734 31.700 0.012 0.000 0.785 114 E N -1.857 118.388 120.200 0.076 0.000 2.042 114 E HA -0.091 4.259 4.350 -0.000 0.000 0.189 114 E C 1.646 178.344 176.600 0.163 0.000 0.974 114 E CA 0.777 57.256 56.400 0.132 0.000 0.806 114 E CB -0.501 29.330 29.700 0.218 0.000 0.769 114 E HN 0.189 nan 8.360 nan 0.000 0.451 115 F N 1.343 121.308 119.950 0.025 0.000 2.512 115 F HA 0.121 4.647 4.527 -0.000 0.000 0.296 115 F C 0.074 175.882 175.800 0.012 0.000 1.110 115 F CA 0.675 58.692 58.000 0.027 0.000 1.446 115 F CB 0.269 39.280 39.000 0.018 0.000 1.092 115 F HN -0.256 nan 8.300 nan 0.000 0.554 116 K N 0.752 121.117 120.400 -0.059 0.000 3.244 116 K HA -0.160 4.160 4.320 -0.000 0.000 0.270 116 K C -2.546 173.935 176.600 -0.199 0.000 1.016 116 K CA 0.302 56.513 56.287 -0.126 0.000 0.754 116 K CB -1.907 30.509 32.500 -0.140 0.000 1.326 116 K HN 0.270 nan 8.250 nan 0.000 0.465 117 P HA 0.041 nan 4.420 nan 0.000 0.274 117 P C -0.160 177.149 177.300 0.015 0.000 1.237 117 P CA 0.088 63.196 63.100 0.012 0.000 0.793 117 P CB 0.739 32.575 31.700 0.227 0.000 0.977 118 D N 0.123 120.547 120.400 0.040 0.000 2.398 118 D HA 0.179 4.819 4.640 -0.000 0.000 0.210 118 D C 0.050 176.370 176.300 0.033 0.000 1.094 118 D CA 0.026 54.078 54.000 0.087 0.000 0.839 118 D CB -0.207 40.693 40.800 0.166 0.000 0.963 118 D HN 0.124 nan 8.370 nan 0.000 0.506 119 L N 0.517 121.695 121.223 -0.074 0.000 2.470 119 L HA 0.493 4.833 4.340 -0.000 0.000 0.268 119 L C -1.930 174.874 176.870 -0.110 0.000 0.964 119 L CA -0.986 53.687 54.840 -0.278 0.000 0.839 119 L CB 2.229 43.912 42.059 -0.626 0.000 1.276 119 L HN 0.037 nan 8.230 nan 0.000 0.403 120 L N 5.631 126.796 121.223 -0.097 0.000 2.282 120 L HA 0.772 5.112 4.340 -0.000 0.000 0.288 120 L C -1.155 175.687 176.870 -0.045 0.000 1.033 120 L CA -0.547 54.266 54.840 -0.045 0.000 0.807 120 L CB 1.581 43.621 42.059 -0.033 0.000 1.209 120 L HN 0.509 nan 8.230 nan 0.000 0.423 121 V N 3.882 123.789 119.914 -0.011 0.000 2.459 121 V HA 0.666 4.786 4.120 -0.000 0.000 0.295 121 V C -0.040 176.057 176.094 0.004 0.000 1.029 121 V CA -0.374 61.936 62.300 0.017 0.000 0.874 121 V CB 1.688 33.569 31.823 0.098 0.000 0.985 121 V HN 0.839 nan 8.190 nan 0.000 0.438 122 T N 2.610 117.162 114.554 -0.004 0.000 2.885 122 T HA 0.605 4.955 4.350 -0.000 0.000 0.322 122 T C 0.000 174.696 174.700 -0.006 0.000 1.387 122 T CA 0.091 62.190 62.100 -0.002 0.000 1.041 122 T CB 1.620 70.491 68.868 0.004 0.000 1.287 122 T HN 1.062 nan 8.240 nan 0.000 0.491 123 G N 0.930 109.730 108.800 -0.000 0.000 2.544 123 G HA2 0.481 4.441 3.960 -0.000 0.000 0.242 123 G HA3 0.481 4.441 3.960 -0.000 0.000 0.242 123 G C 1.264 176.154 174.900 -0.016 0.000 1.247 123 G CA 0.077 45.176 45.100 -0.002 0.000 0.840 123 G HN 1.026 nan 8.290 nan 0.000 0.578 124 A N 0.494 123.303 122.820 -0.018 0.000 2.125 124 A HA -0.005 4.315 4.320 -0.000 0.000 0.219 124 A C 1.692 179.261 177.584 -0.026 0.000 1.156 124 A CA 1.620 53.644 52.037 -0.022 0.000 0.671 124 A CB -0.012 18.975 19.000 -0.021 0.000 0.794 124 A HN 0.564 nan 8.150 nan 0.000 0.459 125 D N -0.648 119.735 120.400 -0.029 0.000 2.360 125 D HA 0.039 4.679 4.640 -0.000 0.000 0.210 125 D C -0.016 176.240 176.300 -0.073 0.000 1.047 125 D CA 0.335 54.310 54.000 -0.041 0.000 0.854 125 D CB 0.005 40.785 40.800 -0.032 0.000 0.936 125 D HN 0.212 nan 8.370 nan 0.000 0.514 126 T N 2.422 116.928 114.554 -0.079 0.000 2.871 126 T HA 0.149 4.498 4.350 -0.000 0.000 0.296 126 T C 0.432 175.016 174.700 -0.194 0.000 0.998 126 T CA 0.405 62.414 62.100 -0.152 0.000 1.162 126 T CB 0.460 69.272 68.868 -0.093 0.000 0.947 126 T HN 0.285 nan 8.240 nan 0.000 0.536 127 E N 1.888 121.853 120.200 -0.391 0.000 2.407 127 E HA 0.567 4.917 4.350 -0.000 0.000 0.279 127 E C -1.845 174.371 176.600 -0.639 0.000 1.012 127 E CA -1.039 55.172 56.400 -0.315 0.000 0.800 127 E CB 1.101 30.719 29.700 -0.137 0.000 1.276 127 E HN 0.382 nan 8.360 nan 0.000 0.452 128 F N 0.927 120.829 119.950 -0.080 0.000 2.518 128 F HA 0.383 4.910 4.527 -0.000 0.000 0.323 128 F C -1.732 173.989 175.800 -0.131 0.000 1.129 128 F CA -2.142 55.788 58.000 -0.118 0.000 0.920 128 F CB 2.286 41.117 39.000 -0.282 0.000 1.160 128 F HN 0.351 nan 8.300 nan 0.000 0.440 129 P HA -0.105 nan 4.420 nan 0.000 0.233 129 P C 0.559 177.936 177.300 0.128 0.000 1.167 129 P CA 1.358 64.519 63.100 0.102 0.000 0.770 129 P CB -0.282 31.490 31.700 0.120 0.000 0.837 130 H N -2.270 116.869 119.070 0.115 0.000 2.551 130 H HA 0.291 4.847 4.556 -0.000 0.000 0.271 130 H C 0.644 176.012 175.328 0.066 0.000 0.984 130 H CA -0.344 55.750 56.048 0.077 0.000 1.164 130 H CB -0.734 29.067 29.762 0.065 0.000 1.437 130 H HN -0.064 nan 8.280 nan 0.000 0.550 131 S N 0.278 115.861 115.700 -0.195 0.000 2.563 131 S HA -0.063 4.406 4.470 -0.000 0.000 0.284 131 S C 1.354 175.940 174.600 -0.023 0.000 1.331 131 S CA -0.374 57.752 58.200 -0.124 0.000 1.047 131 S CB 1.734 64.888 63.200 -0.077 0.000 0.859 131 S HN 0.582 nan 8.310 nan 0.000 0.514 132 K N 1.725 122.118 120.400 -0.012 0.000 2.032 132 K HA -0.004 4.316 4.320 -0.000 0.000 0.209 132 K C 0.194 176.797 176.600 0.004 0.000 1.048 132 K CA 1.170 57.460 56.287 0.006 0.000 0.927 132 K CB -0.200 32.303 32.500 0.004 0.000 0.712 132 K HN 0.784 nan 8.250 nan 0.000 0.441 133 I N 1.296 121.865 120.570 -0.002 0.000 2.336 133 I HA 0.185 4.354 4.170 -0.000 0.000 0.292 133 I C -0.206 175.912 176.117 0.002 0.000 0.991 133 I CA -0.914 60.387 61.300 0.001 0.000 1.227 133 I CB 1.670 39.670 38.000 -0.000 0.000 1.366 133 I HN 0.130 nan 8.210 nan 0.000 0.466 134 A N 4.740 127.563 122.820 0.004 0.000 2.351 134 A HA 0.767 5.087 4.320 -0.000 0.000 0.257 134 A C 0.625 178.210 177.584 0.002 0.000 1.087 134 A CA 0.617 52.657 52.037 0.005 0.000 0.798 134 A CB 0.190 19.194 19.000 0.006 0.000 1.033 134 A HN 1.111 nan 8.150 nan 0.000 0.488 135 G N -0.668 108.131 108.800 -0.001 0.000 2.500 135 G HA2 0.440 4.400 3.960 -0.000 0.000 0.209 135 G HA3 0.440 4.400 3.960 -0.000 0.000 0.209 135 G C 0.176 175.072 174.900 -0.008 0.000 1.283 135 G CA -0.219 44.876 45.100 -0.008 0.000 0.960 135 G HN 2.277 nan 8.290 nan 0.000 0.528 136 A N -0.555 122.257 122.820 -0.013 0.000 2.522 136 A HA 0.550 4.870 4.320 -0.000 0.000 0.256 136 A C 1.543 179.130 177.584 0.005 0.000 1.086 136 A CA 0.708 52.737 52.037 -0.014 0.000 0.763 136 A CB 0.223 19.212 19.000 -0.019 0.000 1.024 136 A HN 1.681 nan 8.150 nan 0.000 0.502 137 I N 3.004 123.589 120.570 0.025 0.000 2.439 137 I HA -0.049 4.121 4.170 -0.000 0.000 0.251 137 I C 2.134 178.266 176.117 0.024 0.000 1.139 137 I CA 1.554 62.883 61.300 0.049 0.000 1.438 137 I CB -0.140 37.938 38.000 0.130 0.000 1.085 137 I HN 0.755 nan 8.210 nan 0.000 0.427 138 G N 1.702 110.509 108.800 0.012 0.000 2.491 138 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.218 138 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.218 138 G C -0.670 174.224 174.900 -0.009 0.000 1.180 138 G CA 0.961 46.060 45.100 -0.002 0.000 0.774 138 G HN 0.335 nan 8.290 nan 0.000 0.562 139 P HA -0.014 nan 4.420 nan 0.000 0.218 139 P C 1.965 179.260 177.300 -0.009 0.000 1.149 139 P CA 0.814 63.907 63.100 -0.012 0.000 0.817 139 P CB -0.011 31.682 31.700 -0.011 0.000 0.785 140 R N -0.513 119.984 120.500 -0.005 0.000 2.073 140 R HA -0.063 4.277 4.340 -0.000 0.000 0.234 140 R C 2.307 178.602 176.300 -0.008 0.000 1.134 140 R CA 1.265 57.362 56.100 -0.005 0.000 0.952 140 R CB -1.267 29.032 30.300 -0.001 0.000 0.850 140 R HN 0.254 nan 8.270 nan 0.000 0.433 141 L N 0.320 121.539 121.223 -0.007 0.000 2.083 141 L HA -0.136 4.204 4.340 -0.000 0.000 0.209 141 L C 2.722 179.583 176.870 -0.015 0.000 1.083 141 L CA 1.119 55.951 54.840 -0.013 0.000 0.752 141 L CB -0.619 41.433 42.059 -0.013 0.000 0.899 141 L HN 0.243 nan 8.230 nan 0.000 0.433 142 A N 0.064 122.875 122.820 -0.015 0.000 1.940 142 A HA -0.255 4.065 4.320 -0.000 0.000 0.219 142 A C 2.456 180.033 177.584 -0.012 0.000 1.176 142 A CA 1.883 53.910 52.037 -0.017 0.000 0.631 142 A CB -0.551 18.437 19.000 -0.019 0.000 0.814 142 A HN 0.368 nan 8.150 nan 0.000 0.446 143 R N -0.489 120.005 120.500 -0.010 0.000 2.073 143 R HA -0.025 4.315 4.340 -0.000 0.000 0.229 143 R C 1.786 178.082 176.300 -0.007 0.000 1.120 143 R CA 1.584 57.680 56.100 -0.007 0.000 0.967 143 R CB -0.110 30.186 30.300 -0.007 0.000 0.862 143 R HN 0.472 nan 8.270 nan 0.000 0.436 144 K N -0.557 119.837 120.400 -0.009 0.000 2.334 144 K HA 0.223 4.543 4.320 -0.000 0.000 0.195 144 K C 0.338 176.931 176.600 -0.010 0.000 1.045 144 K CA 0.215 56.496 56.287 -0.009 0.000 1.004 144 K CB 0.800 33.293 32.500 -0.012 0.000 0.837 144 K HN 0.088 nan 8.250 nan 0.000 0.510 145 A N 2.707 125.520 122.820 -0.012 0.000 2.386 145 A HA 0.160 4.479 4.320 -0.000 0.000 0.248 145 A C -1.620 175.961 177.584 -0.006 0.000 1.082 145 A CA -0.929 51.101 52.037 -0.012 0.000 0.789 145 A CB -0.039 18.951 19.000 -0.015 0.000 1.025 145 A HN 0.034 nan 8.150 nan 0.000 0.490 146 P HA 0.161 nan 4.420 nan 0.000 0.255 146 P C -0.020 177.286 177.300 0.009 0.000 1.248 146 P CA 0.422 63.523 63.100 0.002 0.000 0.807 146 P CB -0.369 31.332 31.700 0.000 0.000 1.150 147 I N -4.438 116.137 120.570 0.008 0.000 3.170 147 I HA 0.530 4.700 4.170 -0.000 0.000 0.312 147 I C -0.231 175.892 176.117 0.011 0.000 1.085 147 I CA -1.377 59.934 61.300 0.019 0.000 0.999 147 I CB 1.624 39.632 38.000 0.014 0.000 1.233 147 I HN -0.408 nan 8.210 nan 0.000 0.467 148 S N 1.344 117.057 115.700 0.021 0.000 2.568 148 S HA 0.405 4.875 4.470 -0.000 0.000 0.282 148 S C -0.230 174.317 174.600 -0.089 0.000 1.338 148 S CA -0.435 57.754 58.200 -0.018 0.000 1.045 148 S CB 0.913 64.106 63.200 -0.011 0.000 0.873 148 S HN 0.406 nan 8.310 nan 0.000 0.516 149 V N 3.842 123.712 119.914 -0.074 0.000 2.623 149 V HA 0.462 4.582 4.120 -0.000 0.000 0.304 149 V C -0.474 175.570 176.094 -0.084 0.000 1.054 149 V CA -0.587 61.667 62.300 -0.076 0.000 0.882 149 V CB 1.735 33.531 31.823 -0.045 0.000 1.002 149 V HN 0.845 nan 8.190 nan 0.000 0.424 150 I N 4.901 125.410 120.570 -0.102 0.000 2.378 150 I HA 0.595 4.765 4.170 -0.000 0.000 0.291 150 I C -0.886 175.168 176.117 -0.104 0.000 0.992 150 I CA -0.626 60.597 61.300 -0.127 0.000 1.154 150 I CB 1.708 39.576 38.000 -0.221 0.000 1.315 150 I HN 0.399 nan 8.210 nan 0.000 0.448 151 V N 8.279 128.136 119.914 -0.094 0.000 2.333 151 V HA 0.280 4.400 4.120 -0.000 0.000 0.274 151 V C 0.030 176.072 176.094 -0.087 0.000 1.028 151 V CA -0.493 61.765 62.300 -0.069 0.000 0.851 151 V CB 1.254 33.048 31.823 -0.048 0.000 1.000 151 V HN 0.453 nan 8.190 nan 0.000 0.456 152 V N 6.954 126.821 119.914 -0.078 0.000 2.481 152 V HA 0.550 4.670 4.120 -0.000 0.000 0.286 152 V C 0.387 176.458 176.094 -0.039 0.000 1.042 152 V CA -0.501 61.749 62.300 -0.083 0.000 0.928 152 V CB 1.559 33.341 31.823 -0.068 0.000 0.986 152 V HN 0.831 nan 8.190 nan 0.000 0.462 153 R N 0.000 120.477 120.500 -0.038 0.000 2.786 153 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 153 R CA 0.000 56.090 56.100 -0.017 0.000 0.921 153 R CB 0.000 30.288 30.300 -0.020 0.000 0.687 153 R HN 0.000 nan 8.270 nan 0.000 0.535