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 1q40_1_C DATA FIRST_RESID 3 DATA SEQUENCE QDPTQQLEPF LKRFLASLDL LYTQPTSQPF PNVESYATQL GSNLKRSSAI DATA SEQUENCE IVNGQPIIPS PQEDCKLQFQ KKWLQTPLSS HQLTSYDGHL IPGTGTFVVH DATA SEQUENCE FSAKVRFDQS GRNRLGESAD LFQXXXXXXX XXXQRPIWGS WFGVDVNLVV DATA SEQUENCE DENVXQDGEI INSXDYRFTY VPND 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 3 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 176.036 176.000 0.060 0.000 1.003 3 Q CA 0.000 55.837 55.803 0.056 0.000 1.022 3 Q CB 0.000 28.784 28.738 0.077 0.000 1.108 4 D N -0.188 120.250 120.400 0.063 0.000 2.098 4 D HA -0.050 4.589 4.640 -0.001 0.000 0.207 4 D C -0.679 175.683 176.300 0.102 0.000 0.979 4 D CA 2.244 56.283 54.000 0.066 0.000 0.878 4 D CB -0.313 40.519 40.800 0.052 0.000 1.028 4 D HN 0.527 nan 8.370 nan 0.000 0.452 5 P HA -0.037 nan 4.420 nan 0.000 0.227 5 P C 1.134 178.629 177.300 0.324 0.000 1.161 5 P CA 1.382 64.641 63.100 0.265 0.000 0.788 5 P CB -0.131 31.741 31.700 0.286 0.000 0.822 6 T N -4.357 110.312 114.554 0.193 0.000 3.107 6 T HA 0.068 4.417 4.350 -0.001 0.000 0.249 6 T C 1.844 176.583 174.700 0.065 0.000 1.096 6 T CA 0.172 62.318 62.100 0.076 0.000 1.012 6 T CB -0.333 68.607 68.868 0.121 0.000 0.977 6 T HN -0.124 nan 8.240 nan 0.000 0.527 7 Q N 0.915 120.758 119.800 0.071 0.000 2.226 7 Q HA 0.006 4.345 4.340 -0.001 0.000 0.204 7 Q C 2.015 178.030 176.000 0.026 0.000 0.975 7 Q CA 1.279 57.117 55.803 0.059 0.000 0.866 7 Q CB -0.187 28.582 28.738 0.051 0.000 0.915 7 Q HN 0.450 nan 8.270 nan 0.000 0.440 8 Q N -0.882 118.916 119.800 -0.004 0.000 2.360 8 Q HA 0.128 4.468 4.340 -0.001 0.000 0.202 8 Q C 1.572 177.529 176.000 -0.073 0.000 0.915 8 Q CA 0.123 55.909 55.803 -0.029 0.000 0.943 8 Q CB 0.413 29.141 28.738 -0.018 0.000 1.064 8 Q HN 0.432 nan 8.270 nan 0.000 0.511 9 L N 0.075 121.217 121.223 -0.135 0.000 2.056 9 L HA -0.160 4.180 4.340 -0.001 0.000 0.207 9 L C 2.375 179.037 176.870 -0.347 0.000 1.078 9 L CA 1.282 55.994 54.840 -0.214 0.000 0.749 9 L CB -0.186 41.718 42.059 -0.259 0.000 0.901 9 L HN 0.260 nan 8.230 nan 0.000 0.433 10 E N 0.281 120.214 120.200 -0.443 0.000 2.047 10 E HA -0.176 4.174 4.350 -0.001 0.000 0.191 10 E C -0.578 175.847 176.600 -0.292 0.000 0.987 10 E CA 1.058 57.137 56.400 -0.535 0.000 0.799 10 E CB -0.477 29.038 29.700 -0.309 0.000 0.752 10 E HN 0.267 nan 8.360 nan 0.000 0.449 11 P HA -0.160 nan 4.420 nan 0.000 0.216 11 P C 1.161 178.416 177.300 -0.074 0.000 1.150 11 P CA 1.040 64.086 63.100 -0.089 0.000 0.837 11 P CB -0.204 31.477 31.700 -0.033 0.000 0.786 12 F N 0.277 120.115 119.950 -0.186 0.000 2.146 12 F HA -0.117 4.409 4.527 -0.001 0.000 0.298 12 F C 1.873 177.564 175.800 -0.181 0.000 1.096 12 F CA 1.371 59.272 58.000 -0.165 0.000 1.275 12 F CB -1.074 37.816 39.000 -0.184 0.000 1.008 12 F HN -0.258 nan 8.300 nan 0.000 0.480 13 L N 0.282 121.077 121.223 -0.714 0.000 2.093 13 L HA -0.177 4.162 4.340 -0.001 0.000 0.208 13 L C 2.467 179.008 176.870 -0.548 0.000 1.085 13 L CA 1.456 55.773 54.840 -0.872 0.000 0.755 13 L CB -0.671 40.851 42.059 -0.895 0.000 0.904 13 L HN 0.089 nan 8.230 nan 0.000 0.435 14 K N -0.336 119.834 120.400 -0.384 0.000 2.097 14 K HA -0.123 4.197 4.320 -0.001 0.000 0.205 14 K C 2.268 178.751 176.600 -0.195 0.000 1.050 14 K CA 0.971 57.111 56.287 -0.246 0.000 0.938 14 K CB -0.053 32.343 32.500 -0.173 0.000 0.718 14 K HN 0.222 nan 8.250 nan 0.000 0.442 15 R N -0.166 120.224 120.500 -0.184 0.000 2.075 15 R HA -0.112 4.227 4.340 -0.001 0.000 0.232 15 R C 2.213 178.439 176.300 -0.123 0.000 1.126 15 R CA 1.297 57.330 56.100 -0.112 0.000 0.963 15 R CB -0.299 29.976 30.300 -0.041 0.000 0.858 15 R HN 0.170 nan 8.270 nan 0.000 0.435 16 F N 1.610 121.318 119.950 -0.405 0.000 2.102 16 F HA -0.144 4.383 4.527 -0.001 0.000 0.298 16 F C 1.865 177.487 175.800 -0.296 0.000 1.105 16 F CA 1.408 59.175 58.000 -0.389 0.000 1.239 16 F CB -0.404 38.215 39.000 -0.635 0.000 0.991 16 F HN -0.109 nan 8.300 nan 0.000 0.474 17 L N -0.069 120.866 121.223 -0.480 0.000 2.083 17 L HA -0.164 4.176 4.340 -0.001 0.000 0.209 17 L C 2.787 179.486 176.870 -0.286 0.000 1.083 17 L CA 1.055 55.596 54.840 -0.500 0.000 0.752 17 L CB -1.272 40.605 42.059 -0.305 0.000 0.899 17 L HN 0.257 nan 8.230 nan 0.000 0.433 18 A N 0.368 123.078 122.820 -0.183 0.000 1.908 18 A HA -0.246 4.073 4.320 -0.001 0.000 0.218 18 A C 2.554 180.092 177.584 -0.076 0.000 1.181 18 A CA 2.096 54.085 52.037 -0.080 0.000 0.627 18 A CB -0.726 18.241 19.000 -0.055 0.000 0.818 18 A HN 0.528 nan 8.150 nan 0.000 0.445 19 S N -0.087 115.521 115.700 -0.153 0.000 2.399 19 S HA -0.077 4.392 4.470 -0.001 0.000 0.231 19 S C 1.832 176.329 174.600 -0.171 0.000 1.022 19 S CA 1.439 59.553 58.200 -0.143 0.000 0.983 19 S CB -0.651 62.465 63.200 -0.140 0.000 0.803 19 S HN 0.470 nan 8.310 nan 0.000 0.480 20 L N 0.890 121.939 121.223 -0.290 0.000 2.156 20 L HA 0.058 4.397 4.340 -0.001 0.000 0.208 20 L C 1.339 178.392 176.870 0.306 0.000 1.095 20 L CA 1.063 55.804 54.840 -0.166 0.000 0.770 20 L CB -0.444 41.320 42.059 -0.491 0.000 0.914 20 L HN 0.247 nan 8.230 nan 0.000 0.439 21 D N 0.191 120.711 120.400 0.201 0.000 2.325 21 D HA 0.098 4.737 4.640 -0.001 0.000 0.225 21 D C 0.426 176.878 176.300 0.254 0.000 1.096 21 D CA -0.035 54.132 54.000 0.279 0.000 0.844 21 D CB 0.178 41.104 40.800 0.209 0.000 0.925 21 D HN 0.008 nan 8.370 nan 0.000 0.513 22 L N 1.613 122.972 121.223 0.226 0.000 2.534 22 L HA 0.037 4.376 4.340 -0.001 0.000 0.271 22 L C -0.263 176.853 176.870 0.409 0.000 1.178 22 L CA -0.155 54.836 54.840 0.251 0.000 0.907 22 L CB 0.270 42.428 42.059 0.165 0.000 1.164 22 L HN -0.068 nan 8.230 nan 0.000 0.482 23 L N 6.585 127.992 121.223 0.306 0.000 2.319 23 L HA 0.235 4.574 4.340 -0.001 0.000 0.280 23 L C -0.817 176.200 176.870 0.245 0.000 1.099 23 L CA 0.002 54.993 54.840 0.252 0.000 0.828 23 L CB 0.527 42.681 42.059 0.159 0.000 1.150 23 L HN 0.595 nan 8.230 nan 0.000 0.442 24 Y N 4.755 125.028 120.300 -0.046 0.000 2.402 24 Y HA 0.479 5.028 4.550 -0.001 0.000 0.333 24 Y C 0.031 175.872 175.900 -0.099 0.000 1.076 24 Y CA 0.059 58.012 58.100 -0.245 0.000 1.299 24 Y CB 0.470 38.489 38.460 -0.736 0.000 1.197 24 Y HN 0.786 nan 8.280 nan 0.000 0.517 25 T N 4.239 118.381 114.554 -0.687 0.000 2.909 25 T HA 0.541 4.891 4.350 -0.001 0.000 0.299 25 T C -1.298 172.966 174.700 -0.727 0.000 1.073 25 T CA -1.188 60.529 62.100 -0.638 0.000 0.999 25 T CB 1.762 70.480 68.868 -0.251 0.000 1.098 25 T HN 0.702 nan 8.240 nan 0.000 0.477 26 Q N 1.208 120.691 119.800 -0.528 0.000 2.342 26 Q HA 0.671 5.010 4.340 -0.001 0.000 0.267 26 Q C -1.747 174.170 176.000 -0.140 0.000 1.038 26 Q CA -1.959 53.681 55.803 -0.272 0.000 0.832 26 Q CB 0.983 29.630 28.738 -0.152 0.000 1.323 26 Q HN 0.610 nan 8.270 nan 0.000 0.448 27 P HA -0.103 nan 4.420 nan 0.000 0.216 27 P C 0.517 177.795 177.300 -0.037 0.000 1.153 27 P CA 2.045 65.116 63.100 -0.047 0.000 0.848 27 P CB 0.157 31.843 31.700 -0.024 0.000 0.787 28 T N -4.889 109.649 114.554 -0.028 0.000 2.907 28 T HA 0.537 4.886 4.350 -0.001 0.000 0.290 28 T C -0.132 174.558 174.700 -0.017 0.000 1.066 28 T CA -0.037 62.052 62.100 -0.018 0.000 1.012 28 T CB 1.489 70.355 68.868 -0.004 0.000 1.184 28 T HN 0.029 nan 8.240 nan 0.000 0.522 29 S N 1.363 117.054 115.700 -0.015 0.000 2.448 29 S HA 0.358 4.828 4.470 -0.001 0.000 0.279 29 S C -0.685 173.913 174.600 -0.004 0.000 1.195 29 S CA -0.562 57.629 58.200 -0.016 0.000 1.051 29 S CB -0.465 62.721 63.200 -0.023 0.000 0.948 29 S HN 0.571 nan 8.310 nan 0.000 0.493 30 Q N 4.014 123.816 119.800 0.004 0.000 2.413 30 Q HA 0.372 4.711 4.340 -0.001 0.000 0.276 30 Q C -1.752 174.240 176.000 -0.013 0.000 1.099 30 Q CA -1.940 53.877 55.803 0.023 0.000 0.814 30 Q CB 0.956 29.733 28.738 0.065 0.000 1.379 30 Q HN 0.369 nan 8.270 nan 0.000 0.436 31 P HA -0.031 nan 4.420 nan 0.000 0.216 31 P C -0.477 176.575 177.300 -0.413 0.000 1.150 31 P CA 1.387 64.404 63.100 -0.139 0.000 0.837 31 P CB 0.236 31.979 31.700 0.071 0.000 0.786 32 F N -1.261 118.695 119.950 0.010 0.000 2.588 32 F HA 0.405 4.932 4.527 -0.001 0.000 0.310 32 F C -2.183 173.631 175.800 0.024 0.000 1.082 32 F CA -2.619 55.383 58.000 0.003 0.000 0.929 32 F CB 1.234 40.230 39.000 -0.007 0.000 1.254 32 F HN -0.305 nan 8.300 nan 0.000 0.455 33 P HA 0.047 nan 4.420 nan 0.000 0.275 33 P C -0.813 176.557 177.300 0.117 0.000 1.228 33 P CA -0.293 62.883 63.100 0.127 0.000 0.786 33 P CB 0.744 32.363 31.700 -0.134 0.000 0.927 34 N N 2.343 121.162 118.700 0.198 0.000 2.605 34 N HA 0.028 4.768 4.740 -0.001 0.000 0.258 34 N C 1.035 176.625 175.510 0.133 0.000 1.156 34 N CA 0.059 53.210 53.050 0.168 0.000 1.008 34 N CB -0.232 38.378 38.487 0.205 0.000 1.354 34 N HN 0.013 nan 8.380 nan 0.000 0.509 35 V N 2.772 122.719 119.914 0.055 0.000 2.307 35 V HA -0.192 3.928 4.120 -0.001 0.000 0.245 35 V C 2.214 178.375 176.094 0.111 0.000 1.045 35 V CA 1.784 64.109 62.300 0.043 0.000 1.024 35 V CB -0.544 31.285 31.823 0.009 0.000 0.651 35 V HN 0.656 nan 8.190 nan 0.000 0.449 36 E N 0.994 121.247 120.200 0.088 0.000 2.051 36 E HA -0.247 4.103 4.350 -0.001 0.000 0.192 36 E C 2.307 178.968 176.600 0.102 0.000 0.991 36 E CA 1.756 58.203 56.400 0.078 0.000 0.799 36 E CB -0.255 29.479 29.700 0.057 0.000 0.748 36 E HN 0.675 nan 8.360 nan 0.000 0.449 37 S N -0.919 114.861 115.700 0.135 0.000 2.423 37 S HA -0.187 4.282 4.470 -0.001 0.000 0.231 37 S C 1.977 176.697 174.600 0.201 0.000 1.014 37 S CA 0.876 59.164 58.200 0.146 0.000 0.965 37 S CB -0.459 62.830 63.200 0.148 0.000 0.785 37 S HN 0.547 nan 8.310 nan 0.000 0.495 38 Y N 2.132 122.510 120.300 0.129 0.000 2.201 38 Y HA 0.343 4.893 4.550 -0.001 0.000 0.292 38 Y C 2.618 178.577 175.900 0.098 0.000 1.119 38 Y CA 0.794 58.985 58.100 0.151 0.000 1.127 38 Y CB -0.994 37.575 38.460 0.183 0.000 1.019 38 Y HN 0.289 nan 8.280 nan 0.000 0.514 39 A N -0.300 122.530 122.820 0.016 0.000 1.933 39 A HA -0.200 4.120 4.320 -0.001 0.000 0.218 39 A C 2.154 179.693 177.584 -0.076 0.000 1.175 39 A CA 2.416 54.405 52.037 -0.080 0.000 0.628 39 A CB -1.554 17.466 19.000 0.034 0.000 0.814 39 A HN 0.618 nan 8.150 nan 0.000 0.444 40 T N -2.623 111.920 114.554 -0.018 0.000 3.085 40 T HA -0.042 4.307 4.350 -0.001 0.000 0.263 40 T C 1.560 176.252 174.700 -0.012 0.000 1.127 40 T CA 1.199 63.301 62.100 0.003 0.000 1.103 40 T CB -0.216 68.668 68.868 0.028 0.000 0.921 40 T HN 0.623 nan 8.240 nan 0.000 0.510 41 Q N 0.353 120.119 119.800 -0.057 0.000 2.389 41 Q HA 0.280 4.619 4.340 -0.001 0.000 0.204 41 Q C 0.216 176.161 176.000 -0.091 0.000 0.944 41 Q CA 0.113 55.881 55.803 -0.059 0.000 0.908 41 Q CB -0.119 28.585 28.738 -0.056 0.000 1.002 41 Q HN 0.545 nan 8.270 nan 0.000 0.493 42 L N 1.070 122.210 121.223 -0.138 0.000 2.418 42 L HA 0.166 4.506 4.340 -0.001 0.000 0.274 42 L C 0.972 177.822 176.870 -0.033 0.000 1.135 42 L CA 0.073 54.835 54.840 -0.131 0.000 0.870 42 L CB 0.173 42.157 42.059 -0.124 0.000 1.154 42 L HN 0.292 nan 8.230 nan 0.000 0.462 43 G N 2.296 111.043 108.800 -0.088 0.000 2.356 43 G HA2 -0.337 3.622 3.960 -0.001 0.000 0.296 43 G HA3 -0.337 3.622 3.960 -0.001 0.000 0.296 43 G C 1.048 176.027 174.900 0.132 0.000 1.022 43 G CA 0.632 45.764 45.100 0.053 0.000 0.961 43 G HN 0.872 nan 8.290 nan 0.000 0.510 44 S N -1.066 114.682 115.700 0.080 0.000 2.442 44 S HA -0.130 4.339 4.470 -0.001 0.000 0.236 44 S C 1.654 176.311 174.600 0.095 0.000 1.007 44 S CA 1.495 59.739 58.200 0.074 0.000 0.965 44 S CB -0.274 62.953 63.200 0.046 0.000 0.773 44 S HN 0.687 nan 8.310 nan 0.000 0.504 45 N N 0.779 119.568 118.700 0.148 0.000 2.515 45 N HA 0.226 4.965 4.740 -0.001 0.000 0.185 45 N C -0.192 175.359 175.510 0.068 0.000 1.109 45 N CA -0.009 53.121 53.050 0.133 0.000 0.903 45 N CB -0.289 38.335 38.487 0.229 0.000 0.969 45 N HN 0.412 nan 8.380 nan 0.000 0.450 46 L N 1.430 122.689 121.223 0.060 0.000 2.461 46 L HA 0.092 4.431 4.340 -0.001 0.000 0.272 46 L C 0.613 177.485 176.870 0.003 0.000 1.197 46 L CA 0.064 54.902 54.840 -0.004 0.000 0.836 46 L CB 0.528 42.571 42.059 -0.027 0.000 1.105 46 L HN 0.027 nan 8.230 nan 0.000 0.477 47 K N 1.857 122.247 120.400 -0.016 0.000 2.168 47 K HA 0.190 4.510 4.320 -0.001 0.000 0.258 47 K C 0.977 177.577 176.600 0.000 0.000 1.010 47 K CA -0.815 55.467 56.287 -0.007 0.000 0.929 47 K CB 0.867 33.357 32.500 -0.016 0.000 0.998 47 K HN 0.438 nan 8.250 nan 0.000 0.479 48 R N 0.466 120.971 120.500 0.009 0.000 2.096 48 R HA -0.120 4.219 4.340 -0.001 0.000 0.240 48 R C 1.497 177.805 176.300 0.013 0.000 1.139 48 R CA 1.891 58.001 56.100 0.016 0.000 0.952 48 R CB -0.487 29.822 30.300 0.015 0.000 0.854 48 R HN 0.704 nan 8.270 nan 0.000 0.436 49 S N 0.254 115.957 115.700 0.004 0.000 2.506 49 S HA 0.113 4.583 4.470 -0.001 0.000 0.245 49 S C 0.174 174.768 174.600 -0.009 0.000 1.088 49 S CA -0.625 57.576 58.200 0.001 0.000 1.099 49 S CB 0.053 63.254 63.200 0.001 0.000 0.805 49 S HN 0.178 nan 8.310 nan 0.000 0.461 50 S N 1.307 116.996 115.700 -0.018 0.000 2.564 50 S HA 0.628 5.098 4.470 -0.001 0.000 0.278 50 S C 0.392 174.971 174.600 -0.035 0.000 1.333 50 S CA -0.433 57.746 58.200 -0.036 0.000 1.048 50 S CB 0.771 63.934 63.200 -0.061 0.000 0.900 50 S HN 0.800 nan 8.310 nan 0.000 0.505 51 A N 3.333 126.131 122.820 -0.036 0.000 2.404 51 A HA 0.588 4.907 4.320 -0.001 0.000 0.273 51 A C -0.069 177.486 177.584 -0.049 0.000 1.144 51 A CA -0.628 51.392 52.037 -0.030 0.000 0.806 51 A CB -0.573 18.413 19.000 -0.022 0.000 1.080 51 A HN 0.847 nan 8.150 nan 0.000 0.509 52 I N 3.192 123.737 120.570 -0.042 0.000 2.498 52 I HA 0.448 4.617 4.170 -0.001 0.000 0.290 52 I C -0.691 175.421 176.117 -0.009 0.000 1.032 52 I CA -0.211 61.050 61.300 -0.066 0.000 1.073 52 I CB 1.903 39.831 38.000 -0.121 0.000 1.251 52 I HN 0.494 nan 8.210 nan 0.000 0.426 53 I N 6.455 127.027 120.570 0.003 0.000 2.499 53 I HA 0.484 4.653 4.170 -0.001 0.000 0.288 53 I C -0.987 175.176 176.117 0.076 0.000 1.048 53 I CA -0.892 60.431 61.300 0.038 0.000 1.062 53 I CB 2.307 40.322 38.000 0.025 0.000 1.238 53 I HN 0.133 nan 8.210 nan 0.000 0.426 54 V N 5.403 125.373 119.914 0.094 0.000 2.483 54 V HA 0.336 4.455 4.120 -0.001 0.000 0.297 54 V C -0.063 176.076 176.094 0.075 0.000 1.027 54 V CA -0.825 61.548 62.300 0.123 0.000 0.855 54 V CB 1.504 33.407 31.823 0.133 0.000 0.995 54 V HN 0.856 nan 8.190 nan 0.000 0.424 55 N N 4.112 122.853 118.700 0.067 0.000 2.699 55 N HA -0.230 4.509 4.740 -0.001 0.000 0.256 55 N C 1.247 176.787 175.510 0.051 0.000 0.993 55 N CA 1.632 54.709 53.050 0.045 0.000 0.759 55 N CB -0.963 37.533 38.487 0.016 0.000 0.906 55 N HN 1.549 nan 8.380 nan 0.000 0.541 56 G N -1.308 107.522 108.800 0.049 0.000 2.199 56 G HA2 -0.344 3.616 3.960 -0.001 0.000 0.254 56 G HA3 -0.344 3.616 3.960 -0.001 0.000 0.254 56 G C -0.123 174.800 174.900 0.038 0.000 0.982 56 G CA 0.497 45.621 45.100 0.040 0.000 0.632 56 G HN 0.549 nan 8.290 nan 0.000 0.529 57 Q N 1.581 121.407 119.800 0.043 0.000 2.347 57 Q HA 0.481 4.820 4.340 -0.001 0.000 0.262 57 Q C -2.420 173.608 176.000 0.046 0.000 0.980 57 Q CA -1.939 53.889 55.803 0.041 0.000 0.867 57 Q CB 2.389 31.152 28.738 0.042 0.000 1.242 57 Q HN 0.298 nan 8.270 nan 0.000 0.453 58 P HA 0.125 nan 4.420 nan 0.000 0.278 58 P C -0.533 176.794 177.300 0.046 0.000 1.238 58 P CA -0.152 62.970 63.100 0.037 0.000 0.794 58 P CB 1.029 32.744 31.700 0.025 0.000 0.955 59 I N 3.311 123.914 120.570 0.054 0.000 2.396 59 I HA 0.168 4.337 4.170 -0.001 0.000 0.289 59 I C 0.506 176.650 176.117 0.044 0.000 1.056 59 I CA -0.301 61.038 61.300 0.064 0.000 1.365 59 I CB 0.298 38.355 38.000 0.096 0.000 1.407 59 I HN 0.077 nan 8.210 nan 0.000 0.509 60 I N 8.856 129.449 120.570 0.039 0.000 2.354 60 I HA 0.338 4.508 4.170 -0.001 0.000 0.292 60 I C -2.097 174.038 176.117 0.029 0.000 0.989 60 I CA -2.528 58.789 61.300 0.029 0.000 1.188 60 I CB 1.088 39.102 38.000 0.024 0.000 1.342 60 I HN 0.211 nan 8.210 nan 0.000 0.457 61 P HA 0.079 nan 4.420 nan 0.000 0.265 61 P C -0.244 177.068 177.300 0.020 0.000 1.193 61 P CA 0.040 63.155 63.100 0.024 0.000 0.765 61 P CB 0.507 32.218 31.700 0.018 0.000 0.823 62 S N 2.618 118.331 115.700 0.021 0.000 2.664 62 S HA 0.555 5.025 4.470 -0.001 0.000 0.304 62 S C -1.679 172.930 174.600 0.015 0.000 1.099 62 S CA -1.451 56.759 58.200 0.017 0.000 1.003 62 S CB 1.254 64.464 63.200 0.017 0.000 1.092 62 S HN 0.243 nan 8.310 nan 0.000 0.525 63 P HA -0.077 nan 4.420 nan 0.000 0.221 63 P C 0.636 177.943 177.300 0.011 0.000 1.145 63 P CA 1.159 64.265 63.100 0.010 0.000 0.795 63 P CB 0.091 31.796 31.700 0.008 0.000 0.775 64 Q N -0.429 119.378 119.800 0.012 0.000 2.392 64 Q HA 0.166 4.505 4.340 -0.001 0.000 0.219 64 Q C 0.448 176.458 176.000 0.015 0.000 0.895 64 Q CA 0.674 56.484 55.803 0.012 0.000 0.929 64 Q CB 0.669 29.413 28.738 0.010 0.000 1.077 64 Q HN 0.476 nan 8.270 nan 0.000 0.532 65 E N 1.524 121.735 120.200 0.019 0.000 2.278 65 E HA 0.189 4.539 4.350 -0.001 0.000 0.272 65 E C -1.272 175.346 176.600 0.029 0.000 0.890 65 E CA -0.519 55.896 56.400 0.025 0.000 0.770 65 E CB 1.656 31.372 29.700 0.028 0.000 1.212 65 E HN 0.072 nan 8.360 nan 0.000 0.415 66 D N 0.335 120.754 120.400 0.032 0.000 2.398 66 D HA 0.069 4.709 4.640 -0.001 0.000 0.247 66 D C 0.757 177.085 176.300 0.047 0.000 1.227 66 D CA -0.490 53.530 54.000 0.033 0.000 0.980 66 D CB 0.500 41.318 40.800 0.029 0.000 1.106 66 D HN 0.320 nan 8.370 nan 0.000 0.493 67 C N -0.901 118.426 119.300 0.045 0.000 2.429 67 C HA -0.079 4.380 4.460 -0.001 0.000 0.277 67 C C 2.416 177.465 174.990 0.098 0.000 1.262 67 C CA 0.906 59.961 59.018 0.060 0.000 1.733 67 C CB -1.048 26.712 27.740 0.033 0.000 2.010 67 C HN 0.780 nan 8.230 nan 0.000 0.483 68 K N 0.547 120.996 120.400 0.082 0.000 2.026 68 K HA -0.186 4.134 4.320 -0.001 0.000 0.208 68 K C 1.976 178.672 176.600 0.159 0.000 1.048 68 K CA 1.365 57.723 56.287 0.120 0.000 0.929 68 K CB -0.345 32.201 32.500 0.076 0.000 0.713 68 K HN 0.354 nan 8.250 nan 0.000 0.439 69 L N 1.650 122.934 121.223 0.102 0.000 2.056 69 L HA -0.167 4.173 4.340 -0.001 0.000 0.207 69 L C 2.143 179.063 176.870 0.084 0.000 1.078 69 L CA 1.667 56.555 54.840 0.081 0.000 0.749 69 L CB -0.487 41.604 42.059 0.053 0.000 0.901 69 L HN 0.262 nan 8.230 nan 0.000 0.433 70 Q N -1.427 118.429 119.800 0.094 0.000 2.084 70 Q HA -0.246 4.093 4.340 -0.001 0.000 0.202 70 Q C 2.194 178.264 176.000 0.117 0.000 0.978 70 Q CA 2.086 57.942 55.803 0.088 0.000 0.844 70 Q CB -0.385 28.406 28.738 0.087 0.000 0.898 70 Q HN 0.597 nan 8.270 nan 0.000 0.426 71 F N 1.540 121.512 119.950 0.038 0.000 2.146 71 F HA -0.186 4.341 4.527 -0.001 0.000 0.298 71 F C 2.119 177.972 175.800 0.088 0.000 1.096 71 F CA 1.498 59.530 58.000 0.053 0.000 1.275 71 F CB -0.080 38.933 39.000 0.022 0.000 1.008 71 F HN 0.003 nan 8.300 nan 0.000 0.480 72 Q N 0.304 120.090 119.800 -0.024 0.000 2.084 72 Q HA -0.214 4.125 4.340 -0.001 0.000 0.202 72 Q C 2.155 178.097 176.000 -0.098 0.000 0.978 72 Q CA 1.943 57.685 55.803 -0.102 0.000 0.844 72 Q CB -0.192 28.565 28.738 0.031 0.000 0.898 72 Q HN 0.453 nan 8.270 nan 0.000 0.426 73 K N 0.168 120.540 120.400 -0.047 0.000 2.155 73 K HA -0.066 4.253 4.320 -0.001 0.000 0.203 73 K C 2.015 178.579 176.600 -0.060 0.000 1.052 73 K CA 0.658 56.926 56.287 -0.032 0.000 0.948 73 K CB 0.154 32.650 32.500 -0.006 0.000 0.728 73 K HN -0.014 nan 8.250 nan 0.000 0.448 74 K N 0.309 120.657 120.400 -0.087 0.000 2.062 74 K HA -0.136 4.184 4.320 -0.001 0.000 0.205 74 K C 1.774 178.283 176.600 -0.151 0.000 1.051 74 K CA 0.902 57.130 56.287 -0.098 0.000 0.941 74 K CB -0.222 32.247 32.500 -0.052 0.000 0.719 74 K HN 0.399 nan 8.250 nan 0.000 0.440 75 W N 1.710 122.728 121.300 -0.470 0.000 2.436 75 W HA -0.156 4.503 4.660 -0.001 0.000 0.284 75 W C 1.683 178.075 176.519 -0.212 0.000 1.225 75 W CA 0.567 57.639 57.345 -0.455 0.000 1.271 75 W CB -0.074 28.892 29.460 -0.822 0.000 1.114 75 W HN -0.010 nan 8.180 nan 0.000 0.559 76 L N 1.657 122.850 121.223 -0.051 0.000 2.127 76 L HA -0.232 4.107 4.340 -0.001 0.000 0.211 76 L C 2.129 178.955 176.870 -0.073 0.000 1.089 76 L CA 2.104 56.947 54.840 0.004 0.000 0.757 76 L CB -0.794 41.287 42.059 0.036 0.000 0.899 76 L HN 0.015 nan 8.230 nan 0.000 0.434 77 Q N -0.707 119.013 119.800 -0.132 0.000 2.425 77 Q HA 0.060 4.399 4.340 -0.001 0.000 0.204 77 Q C 0.503 176.380 176.000 -0.205 0.000 0.933 77 Q CA 0.563 56.283 55.803 -0.139 0.000 0.939 77 Q CB -0.187 28.484 28.738 -0.111 0.000 1.044 77 Q HN 0.664 nan 8.270 nan 0.000 0.513 78 T N -0.171 114.184 114.554 -0.333 0.000 2.899 78 T HA 0.274 4.623 4.350 -0.001 0.000 0.295 78 T C -2.362 172.174 174.700 -0.273 0.000 1.033 78 T CA -1.864 59.990 62.100 -0.410 0.000 1.084 78 T CB 0.911 69.328 68.868 -0.753 0.000 0.979 78 T HN -0.131 nan 8.240 nan 0.000 0.532 79 P HA 0.129 nan 4.420 nan 0.000 0.269 79 P C 0.086 177.425 177.300 0.066 0.000 1.215 79 P CA -0.765 62.300 63.100 -0.059 0.000 0.780 79 P CB 0.324 32.004 31.700 -0.033 0.000 0.898 80 L N 2.207 123.483 121.223 0.087 0.000 2.578 80 L HA 0.020 4.360 4.340 -0.001 0.000 0.279 80 L C 0.434 177.520 176.870 0.360 0.000 1.227 80 L CA 1.034 55.993 54.840 0.198 0.000 0.900 80 L CB -0.388 41.759 42.059 0.147 0.000 1.144 80 L HN 0.516 nan 8.230 nan 0.000 0.496 81 S N 2.738 118.642 115.700 0.340 0.000 2.638 81 S HA 0.758 5.228 4.470 -0.001 0.000 0.298 81 S C -0.244 174.411 174.600 0.091 0.000 1.111 81 S CA -0.621 57.656 58.200 0.128 0.000 1.027 81 S CB 1.682 65.003 63.200 0.202 0.000 1.064 81 S HN 0.769 nan 8.310 nan 0.000 0.525 82 S N 0.670 116.197 115.700 -0.288 0.000 2.775 82 S HA 0.438 4.908 4.470 -0.001 0.000 0.277 82 S C -1.706 172.784 174.600 -0.183 0.000 1.156 82 S CA -0.597 57.410 58.200 -0.323 0.000 1.081 82 S CB 0.018 62.646 63.200 -0.954 0.000 1.054 82 S HN 0.779 nan 8.310 nan 0.000 0.482 83 H N 2.227 121.300 119.070 0.003 0.000 2.463 83 H HA 0.532 5.087 4.556 -0.001 0.000 0.332 83 H C -0.068 175.277 175.328 0.029 0.000 1.127 83 H CA -0.331 55.763 56.048 0.077 0.000 1.238 83 H CB 1.219 31.044 29.762 0.106 0.000 1.478 83 H HN 0.527 nan 8.280 nan 0.000 0.499 84 Q N 2.616 122.470 119.800 0.090 0.000 2.309 84 Q HA 0.262 4.601 4.340 -0.001 0.000 0.270 84 Q C -1.277 174.712 176.000 -0.018 0.000 1.023 84 Q CA -1.203 54.577 55.803 -0.038 0.000 0.758 84 Q CB 1.493 30.088 28.738 -0.238 0.000 1.247 84 Q HN 0.477 nan 8.270 nan 0.000 0.455 85 L N 3.900 125.124 121.223 0.001 0.000 2.462 85 L HA 0.134 4.473 4.340 -0.001 0.000 0.272 85 L C 0.776 177.655 176.870 0.014 0.000 1.166 85 L CA 1.332 56.189 54.840 0.028 0.000 0.880 85 L CB 0.927 42.951 42.059 -0.058 0.000 1.142 85 L HN 0.862 nan 8.230 nan 0.000 0.473 86 T N -0.445 114.139 114.554 0.051 0.000 2.955 86 T HA 0.318 4.668 4.350 -0.001 0.000 0.251 86 T C 0.584 175.306 174.700 0.037 0.000 1.002 86 T CA 0.338 62.441 62.100 0.005 0.000 0.970 86 T CB 0.045 68.884 68.868 -0.049 0.000 1.091 86 T HN 0.534 nan 8.240 nan 0.000 0.495 87 S N 0.241 116.003 115.700 0.104 0.000 2.547 87 S HA 0.649 5.118 4.470 -0.001 0.000 0.270 87 S C -2.192 172.543 174.600 0.225 0.000 1.150 87 S CA -0.962 57.289 58.200 0.085 0.000 0.850 87 S CB 1.421 64.618 63.200 -0.005 0.000 1.118 87 S HN 0.636 nan 8.310 nan 0.000 0.461 88 Y N 0.882 121.192 120.300 0.016 0.000 2.581 88 Y HA 0.851 5.401 4.550 -0.001 0.000 0.337 88 Y C -1.515 174.381 175.900 -0.006 0.000 1.108 88 Y CA -0.810 57.318 58.100 0.047 0.000 1.033 88 Y CB 1.340 39.818 38.460 0.031 0.000 1.318 88 Y HN 0.584 nan 8.280 nan 0.000 0.459 89 D N 0.179 120.608 120.400 0.047 0.000 2.602 89 D HA 0.708 5.347 4.640 -0.001 0.000 0.236 89 D C -1.238 175.100 176.300 0.063 0.000 1.209 89 D CA -0.072 53.888 54.000 -0.066 0.000 0.831 89 D CB 2.557 43.284 40.800 -0.121 0.000 1.478 89 D HN 1.173 nan 8.370 nan 0.000 0.438 90 G N 0.411 109.231 108.800 0.033 0.000 2.742 90 G HA2 0.547 4.506 3.960 -0.001 0.000 0.296 90 G HA3 0.547 4.506 3.960 -0.001 0.000 0.296 90 G C -1.737 173.312 174.900 0.249 0.000 1.436 90 G CA -0.577 44.585 45.100 0.103 0.000 0.928 90 G HN 0.479 nan 8.290 nan 0.000 0.520 91 H N 0.495 119.752 119.070 0.312 0.000 2.547 91 H HA 0.397 4.953 4.556 -0.001 0.000 0.342 91 H C -0.759 174.695 175.328 0.210 0.000 1.048 91 H CA -0.862 55.324 56.048 0.230 0.000 1.204 91 H CB 2.805 32.642 29.762 0.125 0.000 1.493 91 H HN 0.385 nan 8.280 nan 0.000 0.511 92 L N 4.954 126.258 121.223 0.136 0.000 2.315 92 L HA 0.156 4.496 4.340 -0.001 0.000 0.283 92 L C -0.771 176.018 176.870 -0.136 0.000 1.089 92 L CA -0.278 54.375 54.840 -0.312 0.000 0.833 92 L CB 0.032 41.813 42.059 -0.464 0.000 1.170 92 L HN 0.549 nan 8.230 nan 0.000 0.442 93 I N 7.904 128.400 120.570 -0.124 0.000 2.322 93 I HA 0.263 4.433 4.170 -0.001 0.000 0.292 93 I C -1.932 174.132 176.117 -0.089 0.000 1.060 93 I CA -2.332 58.930 61.300 -0.063 0.000 1.309 93 I CB 0.423 38.407 38.000 -0.026 0.000 1.415 93 I HN 0.436 nan 8.210 nan 0.000 0.492 94 P HA 0.126 nan 4.420 nan 0.000 0.264 94 P C 0.994 178.257 177.300 -0.062 0.000 1.183 94 P CA 0.576 63.633 63.100 -0.072 0.000 0.763 94 P CB 0.601 32.267 31.700 -0.056 0.000 0.807 95 G N 2.124 110.886 108.800 -0.063 0.000 2.184 95 G HA2 -0.313 3.646 3.960 -0.001 0.000 0.264 95 G HA3 -0.313 3.646 3.960 -0.001 0.000 0.264 95 G C 0.866 175.734 174.900 -0.053 0.000 0.975 95 G CA 0.832 45.901 45.100 -0.052 0.000 0.642 95 G HN 0.682 nan 8.290 nan 0.000 0.536 96 T N -2.806 111.709 114.554 -0.065 0.000 3.014 96 T HA 0.442 4.792 4.350 -0.001 0.000 0.250 96 T C 2.368 177.025 174.700 -0.071 0.000 1.060 96 T CA 1.523 63.587 62.100 -0.060 0.000 1.040 96 T CB 0.356 69.191 68.868 -0.054 0.000 0.971 96 T HN 2.135 nan 8.240 nan 0.000 0.497 97 G N 2.007 110.748 108.800 -0.097 0.000 2.179 97 G HA2 -0.205 3.755 3.960 -0.001 0.000 0.257 97 G HA3 -0.205 3.755 3.960 -0.001 0.000 0.257 97 G C 0.191 175.019 174.900 -0.120 0.000 1.010 97 G CA 0.736 45.771 45.100 -0.108 0.000 0.736 97 G HN 1.351 nan 8.290 nan 0.000 0.513 98 T N -2.751 111.719 114.554 -0.141 0.000 2.906 98 T HA 0.734 5.083 4.350 -0.001 0.000 0.295 98 T C -0.528 174.074 174.700 -0.163 0.000 1.061 98 T CA -1.043 60.994 62.100 -0.104 0.000 1.000 98 T CB 2.191 71.036 68.868 -0.038 0.000 1.103 98 T HN 0.331 nan 8.240 nan 0.000 0.486 99 F N 1.258 121.188 119.950 -0.033 0.000 2.399 99 F HA 0.589 5.116 4.527 -0.001 0.000 0.334 99 F C 0.191 175.998 175.800 0.010 0.000 1.097 99 F CA -0.800 57.199 58.000 -0.001 0.000 1.076 99 F CB 1.797 40.785 39.000 -0.019 0.000 1.162 99 F HN 0.411 nan 8.300 nan 0.000 0.495 100 V N 4.542 124.620 119.914 0.274 0.000 2.407 100 V HA 0.411 4.530 4.120 -0.001 0.000 0.278 100 V C -0.471 175.736 176.094 0.188 0.000 1.037 100 V CA -0.650 61.756 62.300 0.176 0.000 0.900 100 V CB 1.284 33.180 31.823 0.122 0.000 0.983 100 V HN 0.454 nan 8.190 nan 0.000 0.459 101 V N 4.837 124.848 119.914 0.162 0.000 2.407 101 V HA 0.388 4.507 4.120 -0.001 0.000 0.291 101 V C -0.385 175.862 176.094 0.256 0.000 1.018 101 V CA -0.626 61.792 62.300 0.198 0.000 0.842 101 V CB 1.404 33.347 31.823 0.201 0.000 0.996 101 V HN 0.948 nan 8.190 nan 0.000 0.426 102 H N 5.964 125.106 119.070 0.120 0.000 2.595 102 H HA 0.665 5.221 4.556 -0.001 0.000 0.313 102 H C -1.189 174.246 175.328 0.178 0.000 1.023 102 H CA -0.763 55.328 56.048 0.071 0.000 1.218 102 H CB 1.022 30.779 29.762 -0.008 0.000 1.403 102 H HN 0.656 nan 8.280 nan 0.000 0.477 103 F N 2.559 122.675 119.950 0.277 0.000 2.620 103 F HA 0.655 5.181 4.527 -0.001 0.000 0.320 103 F C -1.349 174.525 175.800 0.122 0.000 1.069 103 F CA -0.982 57.104 58.000 0.144 0.000 0.953 103 F CB 1.587 40.669 39.000 0.137 0.000 1.322 103 F HN 0.345 nan 8.300 nan 0.000 0.479 104 S N 1.349 117.194 115.700 0.243 0.000 2.568 104 S HA 0.997 5.466 4.470 -0.001 0.000 0.293 104 S C -0.946 173.803 174.600 0.249 0.000 1.089 104 S CA -0.300 57.968 58.200 0.114 0.000 0.945 104 S CB 1.556 64.782 63.200 0.043 0.000 1.077 104 S HN 1.695 nan 8.310 nan 0.000 0.485 105 A N 1.367 124.292 122.820 0.175 0.000 2.609 105 A HA 0.806 5.125 4.320 -0.001 0.000 0.291 105 A C -1.276 176.362 177.584 0.091 0.000 1.096 105 A CA -1.202 50.941 52.037 0.177 0.000 0.684 105 A CB 1.259 20.467 19.000 0.346 0.000 1.282 105 A HN 1.007 nan 8.150 nan 0.000 0.412 106 K N -0.018 120.364 120.400 -0.030 0.000 2.123 106 K HA 0.811 5.130 4.320 -0.001 0.000 0.259 106 K C -1.018 175.641 176.600 0.099 0.000 0.960 106 K CA -0.745 55.515 56.287 -0.046 0.000 0.872 106 K CB 2.175 34.396 32.500 -0.465 0.000 1.079 106 K HN 0.748 nan 8.250 nan 0.000 0.440 107 V N 2.398 122.477 119.914 0.275 0.000 2.808 107 V HA 0.563 4.682 4.120 -0.001 0.000 0.308 107 V C -1.501 174.544 176.094 -0.083 0.000 1.099 107 V CA -0.687 61.592 62.300 -0.035 0.000 0.920 107 V CB 1.853 33.397 31.823 -0.464 0.000 1.014 107 V HN 1.006 nan 8.190 nan 0.000 0.425 108 R N 4.296 124.521 120.500 -0.458 0.000 2.888 108 R HA 0.774 5.114 4.340 -0.001 0.000 0.266 108 R C -1.944 173.972 176.300 -0.640 0.000 1.020 108 R CA -0.652 55.136 56.100 -0.520 0.000 0.963 108 R CB 2.012 31.939 30.300 -0.621 0.000 1.197 108 R HN 0.446 nan 8.270 nan 0.000 0.481 109 F N -0.436 119.575 119.950 0.102 0.000 2.577 109 F HA 0.246 4.773 4.527 -0.001 0.000 0.318 109 F C -0.121 175.777 175.800 0.162 0.000 1.065 109 F CA -1.029 57.063 58.000 0.153 0.000 0.929 109 F CB 1.756 40.701 39.000 -0.092 0.000 1.237 109 F HN 0.556 nan 8.300 nan 0.000 0.468 110 D N 1.491 121.993 120.400 0.170 0.000 2.401 110 D HA 0.050 4.690 4.640 -0.001 0.000 0.254 110 D C 0.331 176.586 176.300 -0.076 0.000 1.192 110 D CA 0.260 54.143 54.000 -0.195 0.000 0.885 110 D CB 0.918 41.542 40.800 -0.293 0.000 1.147 110 D HN 0.383 nan 8.370 nan 0.000 0.478 111 Q N 2.081 121.820 119.800 -0.101 0.000 2.280 111 Q HA -0.005 4.334 4.340 -0.001 0.000 0.201 111 Q C 1.616 177.564 176.000 -0.087 0.000 0.890 111 Q CA 0.067 55.835 55.803 -0.058 0.000 0.947 111 Q CB 0.146 28.867 28.738 -0.028 0.000 1.081 111 Q HN 0.610 nan 8.270 nan 0.000 0.502 112 S N -0.240 115.382 115.700 -0.130 0.000 2.442 112 S HA -0.038 4.432 4.470 -0.001 0.000 0.236 112 S C 1.653 176.199 174.600 -0.090 0.000 1.007 112 S CA 1.157 59.285 58.200 -0.120 0.000 0.965 112 S CB -0.154 62.955 63.200 -0.152 0.000 0.773 112 S HN 0.512 nan 8.310 nan 0.000 0.504 113 G N 0.905 109.655 108.800 -0.083 0.000 2.217 113 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.246 113 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.246 113 G C 0.199 175.053 174.900 -0.077 0.000 0.990 113 G CA 0.022 45.080 45.100 -0.071 0.000 0.627 113 G HN 0.626 nan 8.290 nan 0.000 0.522 114 R N 1.315 121.762 120.500 -0.088 0.000 2.490 114 R HA 0.430 4.769 4.340 -0.001 0.000 0.280 114 R C 0.833 177.080 176.300 -0.089 0.000 1.077 114 R CA 0.023 56.070 56.100 -0.088 0.000 1.065 114 R CB 0.425 30.670 30.300 -0.092 0.000 1.003 114 R HN 0.592 nan 8.270 nan 0.000 0.470 115 N N 1.301 119.948 118.700 -0.088 0.000 2.327 115 N HA 0.020 4.760 4.740 -0.001 0.000 0.257 115 N C 0.382 175.834 175.510 -0.096 0.000 1.281 115 N CA -0.252 52.743 53.050 -0.092 0.000 0.942 115 N CB 0.488 38.918 38.487 -0.094 0.000 1.199 115 N HN 0.388 nan 8.380 nan 0.000 0.532 116 R N -0.972 119.473 120.500 -0.092 0.000 2.193 116 R HA 0.093 4.432 4.340 -0.001 0.000 0.229 116 R C 1.172 177.326 176.300 -0.243 0.000 1.110 116 R CA 0.944 56.987 56.100 -0.094 0.000 0.988 116 R CB -0.506 29.811 30.300 0.027 0.000 0.871 116 R HN 0.519 nan 8.270 nan 0.000 0.458 117 L N -0.742 120.303 121.223 -0.298 0.000 2.591 117 L HA 0.205 4.545 4.340 -0.001 0.000 0.228 117 L C 1.139 177.919 176.870 -0.150 0.000 1.133 117 L CA 0.352 54.936 54.840 -0.427 0.000 0.880 117 L CB 0.300 42.075 42.059 -0.474 0.000 1.033 117 L HN 0.425 nan 8.230 nan 0.000 0.450 118 G N 0.216 108.960 108.800 -0.093 0.000 2.175 118 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.244 118 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.244 118 G C 0.015 174.873 174.900 -0.070 0.000 0.982 118 G CA -0.122 44.945 45.100 -0.054 0.000 0.641 118 G HN 0.492 nan 8.290 nan 0.000 0.527 119 E N 0.811 120.960 120.200 -0.085 0.000 2.266 119 E HA 0.615 4.964 4.350 -0.001 0.000 0.277 119 E C 0.265 176.818 176.600 -0.078 0.000 1.018 119 E CA -0.040 56.312 56.400 -0.080 0.000 0.840 119 E CB 1.501 31.155 29.700 -0.076 0.000 1.082 119 E HN 0.489 nan 8.360 nan 0.000 0.395 120 S N 0.203 115.857 115.700 -0.077 0.000 2.566 120 S HA 0.668 5.137 4.470 -0.001 0.000 0.298 120 S C -0.301 174.253 174.600 -0.077 0.000 1.083 120 S CA -1.138 57.018 58.200 -0.074 0.000 0.978 120 S CB 1.803 64.959 63.200 -0.072 0.000 1.073 120 S HN 0.585 nan 8.310 nan 0.000 0.491 121 A N 1.557 124.335 122.820 -0.070 0.000 3.293 121 A HA 0.439 4.758 4.320 -0.001 0.000 0.282 121 A C 0.289 177.826 177.584 -0.080 0.000 1.394 121 A CA -0.514 51.479 52.037 -0.074 0.000 1.118 121 A CB -0.985 17.986 19.000 -0.049 0.000 1.133 121 A HN 0.811 nan 8.150 nan 0.000 0.627 122 D N -0.566 119.774 120.400 -0.102 0.000 2.593 122 D HA 0.026 4.666 4.640 -0.001 0.000 0.241 122 D C 0.886 177.103 176.300 -0.139 0.000 1.257 122 D CA -0.405 53.542 54.000 -0.088 0.000 0.828 122 D CB -0.125 40.635 40.800 -0.067 0.000 1.049 122 D HN 0.225 nan 8.370 nan 0.000 0.490 123 L N -0.171 120.887 121.223 -0.275 0.000 2.046 123 L HA 0.136 4.476 4.340 -0.001 0.000 0.208 123 L C 0.564 177.194 176.870 -0.401 0.000 1.077 123 L CA 1.558 56.136 54.840 -0.436 0.000 0.747 123 L CB -0.507 41.107 42.059 -0.742 0.000 0.896 123 L HN 0.043 nan 8.230 nan 0.000 0.432 124 F N 0.487 120.427 119.950 -0.016 0.000 2.753 124 F HA 0.418 4.944 4.527 -0.001 0.000 0.314 124 F C 0.581 176.371 175.800 -0.016 0.000 1.215 124 F CA -0.497 57.494 58.000 -0.015 0.000 1.243 124 F CB -0.236 38.756 39.000 -0.013 0.000 1.400 124 F HN 0.151 nan 8.300 nan 0.000 0.548 137 R N 2.070 122.514 120.500 -0.093 0.000 2.346 137 R HA 0.800 5.140 4.340 -0.001 0.000 0.311 137 R C -2.494 173.679 176.300 -0.212 0.000 0.983 137 R CA -1.159 54.872 56.100 -0.115 0.000 0.880 137 R CB -0.144 30.109 30.300 -0.078 0.000 1.100 137 R HN 0.384 nan 8.270 nan 0.000 0.453 138 P HA 0.262 nan 4.420 nan 0.000 0.271 138 P C -0.699 176.177 177.300 -0.706 0.000 1.218 138 P CA -0.372 62.352 63.100 -0.628 0.000 0.780 138 P CB 0.705 31.759 31.700 -1.077 0.000 0.901 139 I N 2.420 122.632 120.570 -0.598 0.000 2.359 139 I HA 0.209 4.378 4.170 -0.001 0.000 0.284 139 I C 0.035 175.911 176.117 -0.400 0.000 1.018 139 I CA -1.049 60.005 61.300 -0.410 0.000 1.173 139 I CB -0.300 37.577 38.000 -0.206 0.000 1.326 139 I HN 0.385 nan 8.210 nan 0.000 0.462 140 W N 4.900 126.148 121.300 -0.087 0.000 2.238 140 W HA 0.520 5.180 4.660 -0.001 0.000 0.321 140 W C 1.178 177.620 176.519 -0.128 0.000 1.293 140 W CA -0.222 57.040 57.345 -0.137 0.000 1.204 140 W CB 0.749 30.068 29.460 -0.235 0.000 1.167 140 W HN 0.615 nan 8.180 nan 0.000 0.553 141 G N 1.058 109.957 108.800 0.165 0.000 2.508 141 G HA2 0.345 4.304 3.960 -0.001 0.000 0.278 141 G HA3 0.345 4.304 3.960 -0.001 0.000 0.278 141 G C -0.353 174.554 174.900 0.012 0.000 1.389 141 G CA -0.797 44.367 45.100 0.106 0.000 1.050 141 G HN 0.437 nan 8.290 nan 0.000 0.522 142 S N -1.041 114.695 115.700 0.061 0.000 2.593 142 S HA 0.158 4.627 4.470 -0.001 0.000 0.269 142 S C -0.563 174.120 174.600 0.139 0.000 1.334 142 S CA -0.149 58.069 58.200 0.030 0.000 1.015 142 S CB 0.471 63.718 63.200 0.078 0.000 0.912 142 S HN 0.383 nan 8.310 nan 0.000 0.541 143 W N 1.588 122.999 121.300 0.185 0.000 2.253 143 W HA 0.353 5.012 4.660 -0.001 0.000 0.322 143 W C -0.173 176.526 176.519 0.299 0.000 1.342 143 W CA -0.448 57.021 57.345 0.206 0.000 1.218 143 W CB 0.124 29.649 29.460 0.108 0.000 1.205 143 W HN 0.470 nan 8.180 nan 0.000 0.551 144 F N 1.710 121.828 119.950 0.280 0.000 2.378 144 F HA 0.556 5.083 4.527 -0.001 0.000 0.325 144 F C 1.203 177.125 175.800 0.204 0.000 1.097 144 F CA -0.995 57.082 58.000 0.128 0.000 1.079 144 F CB 0.858 39.767 39.000 -0.152 0.000 1.240 144 F HN 0.313 nan 8.300 nan 0.000 0.519 145 G N 0.746 109.774 108.800 0.380 0.000 2.367 145 G HA2 0.503 4.462 3.960 -0.001 0.000 0.314 145 G HA3 0.503 4.462 3.960 -0.001 0.000 0.314 145 G C -1.722 173.357 174.900 0.299 0.000 1.130 145 G CA -0.520 44.746 45.100 0.277 0.000 0.864 145 G HN 0.555 nan 8.290 nan 0.000 0.486 146 V N 1.329 121.369 119.914 0.210 0.000 2.760 146 V HA 0.597 4.716 4.120 -0.001 0.000 0.309 146 V C -1.568 174.513 176.094 -0.022 0.000 1.077 146 V CA -0.897 61.474 62.300 0.119 0.000 0.910 146 V CB 2.331 34.174 31.823 0.032 0.000 1.008 146 V HN 0.851 nan 8.190 nan 0.000 0.424 147 D N 3.901 124.252 120.400 -0.082 0.000 2.278 147 D HA 0.686 5.326 4.640 -0.001 0.000 0.245 147 D C -1.227 174.907 176.300 -0.276 0.000 1.052 147 D CA -0.191 53.742 54.000 -0.111 0.000 0.834 147 D CB 1.993 42.805 40.800 0.019 0.000 1.194 147 D HN 0.426 nan 8.370 nan 0.000 0.481 148 V N 3.618 123.261 119.914 -0.452 0.000 2.638 148 V HA 0.500 4.619 4.120 -0.001 0.000 0.306 148 V C -0.679 175.176 176.094 -0.399 0.000 1.052 148 V CA -0.979 60.986 62.300 -0.558 0.000 0.885 148 V CB 1.861 33.060 31.823 -1.041 0.000 0.999 148 V HN 0.556 nan 8.190 nan 0.000 0.424 149 N N 4.019 122.585 118.700 -0.224 0.000 2.354 149 N HA 0.774 5.513 4.740 -0.001 0.000 0.287 149 N C -1.274 174.209 175.510 -0.046 0.000 1.016 149 N CA -0.463 52.504 53.050 -0.139 0.000 0.871 149 N CB 1.922 40.276 38.487 -0.222 0.000 1.299 149 N HN 0.577 nan 8.380 nan 0.000 0.482 150 L N 1.402 122.645 121.223 0.034 0.000 2.346 150 L HA 0.682 5.021 4.340 -0.001 0.000 0.274 150 L C -0.767 176.127 176.870 0.039 0.000 1.007 150 L CA -1.249 53.608 54.840 0.028 0.000 0.818 150 L CB 1.939 44.038 42.059 0.067 0.000 1.284 150 L HN 0.141 nan 8.230 nan 0.000 0.424 151 V N 3.321 123.240 119.914 0.008 0.000 2.357 151 V HA 0.502 4.622 4.120 -0.001 0.000 0.284 151 V C -0.328 175.766 176.094 -0.000 0.000 1.018 151 V CA -0.554 61.759 62.300 0.022 0.000 0.841 151 V CB 2.104 33.930 31.823 0.005 0.000 0.991 151 V HN 0.487 nan 8.190 nan 0.000 0.437 152 V N 4.030 123.955 119.914 0.018 0.000 2.789 152 V HA 0.569 4.689 4.120 -0.001 0.000 0.311 152 V C -0.701 175.378 176.094 -0.025 0.000 1.073 152 V CA -0.658 61.611 62.300 -0.052 0.000 0.921 152 V CB 2.435 34.151 31.823 -0.178 0.000 1.009 152 V HN 0.883 nan 8.190 nan 0.000 0.426 153 D N 3.528 123.886 120.400 -0.069 0.000 2.449 153 D HA 0.045 4.684 4.640 -0.001 0.000 0.236 153 D C 1.291 177.578 176.300 -0.022 0.000 1.149 153 D CA 0.753 54.720 54.000 -0.055 0.000 0.878 153 D CB 1.062 41.822 40.800 -0.065 0.000 1.198 153 D HN 0.825 nan 8.370 nan 0.000 0.446 154 E N 1.161 121.348 120.200 -0.021 0.000 2.110 154 E HA -0.255 4.095 4.350 -0.001 0.000 0.193 154 E C 0.466 177.114 176.600 0.081 0.000 0.988 154 E CA 0.487 56.907 56.400 0.032 0.000 0.804 154 E CB -0.061 29.552 29.700 -0.146 0.000 0.745 154 E HN 0.146 nan 8.360 nan 0.000 0.458 155 N N 1.755 120.451 118.700 -0.007 0.000 2.508 155 N HA 0.074 4.813 4.740 -0.001 0.000 0.253 155 N C -1.004 174.454 175.510 -0.086 0.000 1.145 155 N CA -0.020 53.016 53.050 -0.023 0.000 0.973 155 N CB 0.849 39.320 38.487 -0.025 0.000 1.305 155 N HN 0.025 nan 8.380 nan 0.000 0.506 159 D N 0.525 120.943 120.400 0.029 0.000 2.363 159 D HA 0.129 4.769 4.640 -0.001 0.000 0.226 159 D C 0.433 176.759 176.300 0.044 0.000 1.020 159 D CA 1.145 55.170 54.000 0.042 0.000 0.892 159 D CB 0.366 41.185 40.800 0.032 0.000 0.900 159 D HN 0.537 nan 8.370 nan 0.000 0.531 160 G N -0.548 108.271 108.800 0.031 0.000 2.702 160 G HA2 0.262 4.222 3.960 -0.001 0.000 0.254 160 G HA3 0.262 4.222 3.960 -0.001 0.000 0.254 160 G C -0.509 174.407 174.900 0.026 0.000 1.380 160 G CA -0.594 44.521 45.100 0.025 0.000 1.042 160 G HN 0.037 nan 8.290 nan 0.000 0.557 161 E N 0.534 120.743 120.200 0.015 0.000 1.944 161 E HA 0.168 4.518 4.350 -0.001 0.000 0.272 161 E C 0.719 177.312 176.600 -0.012 0.000 1.195 161 E CA 0.038 56.443 56.400 0.009 0.000 0.926 161 E CB 0.309 30.013 29.700 0.007 0.000 1.051 161 E HN 0.489 nan 8.360 nan 0.000 0.404 162 I N -0.884 119.673 120.570 -0.022 0.000 4.456 162 I HA 0.224 4.393 4.170 -0.001 0.000 0.329 162 I C 0.392 176.463 176.117 -0.076 0.000 1.313 162 I CA -0.304 60.959 61.300 -0.063 0.000 1.205 162 I CB 0.513 38.443 38.000 -0.116 0.000 1.179 162 I HN 0.179 nan 8.210 nan 0.000 0.419 163 I N 3.574 124.107 120.570 -0.060 0.000 2.337 163 I HA 0.189 4.359 4.170 -0.001 0.000 0.291 163 I C 0.809 176.885 176.117 -0.068 0.000 1.046 163 I CA -0.126 61.127 61.300 -0.079 0.000 1.324 163 I CB 0.596 38.518 38.000 -0.129 0.000 1.409 163 I HN 0.159 nan 8.210 nan 0.000 0.494 164 N N 3.709 122.375 118.700 -0.057 0.000 2.250 164 N HA -0.043 4.697 4.740 -0.001 0.000 0.181 164 N C 0.511 175.992 175.510 -0.049 0.000 1.017 164 N CA 0.746 53.769 53.050 -0.045 0.000 0.866 164 N CB 0.257 38.724 38.487 -0.033 0.000 0.985 164 N HN 0.734 nan 8.380 nan 0.000 0.429 168 Y N 3.740 124.018 120.300 -0.037 0.000 2.328 168 Y HA 0.665 5.214 4.550 -0.001 0.000 0.333 168 Y C -0.898 174.998 175.900 -0.006 0.000 0.958 168 Y CA -0.905 57.191 58.100 -0.006 0.000 1.167 168 Y CB 1.019 39.508 38.460 0.048 0.000 1.151 168 Y HN 0.345 nan 8.280 nan 0.000 0.470 169 R N 6.050 126.489 120.500 -0.102 0.000 2.483 169 R HA 0.396 4.736 4.340 -0.001 0.000 0.303 169 R C -2.077 174.275 176.300 0.086 0.000 0.987 169 R CA -0.623 55.481 56.100 0.005 0.000 0.881 169 R CB 0.219 30.534 30.300 0.026 0.000 1.177 169 R HN 0.447 nan 8.270 nan 0.000 0.451 170 F N 2.677 122.712 119.950 0.142 0.000 2.608 170 F HA 0.083 4.610 4.527 -0.001 0.000 0.380 170 F C 1.708 177.591 175.800 0.140 0.000 1.083 170 F CA 0.594 58.708 58.000 0.189 0.000 1.266 170 F CB 0.873 40.048 39.000 0.292 0.000 1.076 170 F HN 0.733 nan 8.300 nan 0.000 0.574 171 T N -0.097 114.661 114.554 0.339 0.000 2.990 171 T HA 0.125 4.474 4.350 -0.001 0.000 0.249 171 T C -0.380 174.476 174.700 0.260 0.000 1.039 171 T CA 0.114 62.354 62.100 0.234 0.000 1.036 171 T CB -0.113 68.861 68.868 0.178 0.000 0.994 171 T HN 0.405 nan 8.240 nan 0.000 0.489 172 Y N 0.798 121.152 120.300 0.090 0.000 2.399 172 Y HA 0.569 5.118 4.550 -0.001 0.000 0.327 172 Y C -2.148 173.650 175.900 -0.170 0.000 1.111 172 Y CA -1.631 56.459 58.100 -0.015 0.000 1.047 172 Y CB 1.905 40.354 38.460 -0.018 0.000 1.259 172 Y HN -0.070 nan 8.280 nan 0.000 0.434 173 V N 8.715 128.030 119.914 -0.998 0.000 2.376 173 V HA 0.472 4.592 4.120 -0.001 0.000 0.287 173 V C -2.163 173.121 176.094 -1.351 0.000 1.015 173 V CA -1.597 59.981 62.300 -1.203 0.000 0.834 173 V CB 1.440 32.914 31.823 -0.582 0.000 1.001 173 V HN 0.685 nan 8.190 nan 0.000 0.428 174 P HA 0.102 nan 4.420 nan 0.000 0.274 174 P C -0.211 176.833 177.300 -0.425 0.000 1.231 174 P CA -0.486 62.187 63.100 -0.712 0.000 0.790 174 P CB 0.708 32.197 31.700 -0.352 0.000 0.951 175 N N 1.161 119.733 118.700 -0.213 0.000 2.410 175 N HA 0.204 4.944 4.740 -0.001 0.000 0.281 175 N C -0.311 175.151 175.510 -0.079 0.000 1.241 175 N CA 0.822 53.798 53.050 -0.123 0.000 0.998 175 N CB -0.812 37.638 38.487 -0.060 0.000 1.376 175 N HN 0.681 nan 8.380 nan 0.000 0.490 176 D N 0.000 120.355 120.400 -0.076 0.000 6.856 176 D HA 0.000 4.639 4.640 -0.001 0.000 0.175 176 D CA 0.000 53.990 54.000 -0.017 0.000 0.868 176 D CB 0.000 40.801 40.800 0.002 0.000 0.688 176 D HN 0.000 nan 8.370 nan 0.000 0.683