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 3f2i_1_B DATA FIRST_RESID 2 DATA SEQUENCE ELYLIRHGIA EAQXXXXKDE ERELTQEGKQ KTEKVAYRLV KLGRQFDLIV DATA SEQUENCE TSPLIRARQT AEILLASGLS CQLEESNHLA PNGNIFNWLD YWLKPKNFPE DATA SEQUENCE NAQIAIVGHE PCLSNWTEIL LWGEAKDSLV LKKAGXIGLK LPEIGSPVGR DATA SEQUENCE SQXFWLTPPR YLLLEH 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 0.000 176.629 176.600 0.048 0.000 1.382 2 E CA 0.000 56.479 56.400 0.131 0.000 0.976 2 E CB 0.000 29.855 29.700 0.259 0.000 0.812 3 L N 3.185 124.350 121.223 -0.097 0.000 2.333 3 L HA 0.524 4.865 4.340 0.000 0.000 0.280 3 L C -1.865 174.803 176.870 -0.337 0.000 1.004 3 L CA -0.432 54.368 54.840 -0.067 0.000 0.820 3 L CB 0.675 42.775 42.059 0.069 0.000 1.247 3 L HN 0.456 nan 8.230 nan 0.000 0.416 4 Y N 5.513 125.793 120.300 -0.034 0.000 2.328 4 Y HA 0.609 5.159 4.550 0.000 0.000 0.337 4 Y C -0.750 175.019 175.900 -0.218 0.000 0.966 4 Y CA -0.633 57.395 58.100 -0.120 0.000 1.136 4 Y CB 1.564 39.931 38.460 -0.155 0.000 1.170 4 Y HN 0.375 nan 8.280 nan 0.000 0.470 5 L N 5.612 126.766 121.223 -0.116 0.000 2.280 5 L HA 0.513 4.853 4.340 0.000 0.000 0.287 5 L C -0.624 176.121 176.870 -0.208 0.000 1.023 5 L CA -0.167 54.556 54.840 -0.195 0.000 0.819 5 L CB 0.802 42.733 42.059 -0.213 0.000 1.212 5 L HN 0.496 nan 8.230 nan 0.000 0.420 6 I N 3.104 123.534 120.570 -0.234 0.000 2.389 6 I HA 0.449 4.619 4.170 0.000 0.000 0.288 6 I C 0.178 176.136 176.117 -0.264 0.000 0.999 6 I CA -0.719 60.444 61.300 -0.228 0.000 1.129 6 I CB 1.632 39.515 38.000 -0.195 0.000 1.288 6 I HN 0.584 nan 8.210 nan 0.000 0.444 7 R N 4.802 125.132 120.500 -0.283 0.000 2.441 7 R HA 0.222 4.562 4.340 0.000 0.000 0.284 7 R C -0.137 175.944 176.300 -0.366 0.000 1.070 7 R CA -0.559 55.319 56.100 -0.370 0.000 1.047 7 R CB 0.643 30.710 30.300 -0.389 0.000 1.016 7 R HN 0.673 nan 8.270 nan 0.000 0.477 8 H N 1.044 119.946 119.070 -0.279 0.000 2.929 8 H HA 0.200 4.756 4.556 0.000 0.000 0.358 8 H C 0.450 175.688 175.328 -0.149 0.000 1.111 8 H CA 0.039 55.953 56.048 -0.223 0.000 1.409 8 H CB 0.317 29.916 29.762 -0.272 0.000 1.373 8 H HN 0.711 nan 8.280 nan 0.000 0.610 9 G N 1.060 109.893 108.800 0.055 0.000 2.651 9 G HA2 0.287 4.247 3.960 0.000 0.000 0.260 9 G HA3 0.287 4.247 3.960 0.000 0.000 0.260 9 G C -0.068 174.906 174.900 0.124 0.000 1.216 9 G CA -0.910 44.204 45.100 0.024 0.000 0.913 9 G HN 0.794 nan 8.290 nan 0.000 0.535 10 I N 1.157 121.751 120.570 0.041 0.000 2.742 10 I HA 0.172 4.342 4.170 0.000 0.000 0.287 10 I C 1.035 177.184 176.117 0.054 0.000 1.186 10 I CA 0.228 61.557 61.300 0.049 0.000 1.417 10 I CB 0.178 38.182 38.000 0.006 0.000 1.377 10 I HN 0.463 nan 8.210 nan 0.000 0.556 11 A N 6.762 129.620 122.820 0.064 0.000 2.313 11 A HA 0.519 4.839 4.320 0.000 0.000 0.323 11 A C -0.061 177.525 177.584 0.003 0.000 1.133 11 A CA -0.798 51.246 52.037 0.012 0.000 0.847 11 A CB 0.699 19.675 19.000 -0.040 0.000 1.308 11 A HN 0.762 nan 8.150 nan 0.000 0.475 12 E N 0.596 120.790 120.200 -0.011 0.000 2.422 12 E HA 0.424 4.774 4.350 0.000 0.000 0.260 12 E C 0.397 176.991 176.600 -0.010 0.000 1.108 12 E CA -0.036 56.357 56.400 -0.011 0.000 0.943 12 E CB 0.479 30.170 29.700 -0.015 0.000 0.961 12 E HN 0.718 nan 8.360 nan 0.000 0.443 13 A N 1.652 124.467 122.820 -0.008 0.000 2.336 13 A HA 0.162 4.482 4.320 0.000 0.000 0.278 13 A C 0.280 177.857 177.584 -0.012 0.000 1.371 13 A CA -0.425 51.607 52.037 -0.008 0.000 0.842 13 A CB 0.371 19.367 19.000 -0.007 0.000 1.363 13 A HN 0.669 nan 8.150 nan 0.000 0.517 20 D N 0.459 120.833 120.400 -0.044 0.000 2.264 20 D HA -0.161 4.479 4.640 0.000 0.000 0.208 20 D C 0.721 176.981 176.300 -0.067 0.000 0.966 20 D CA 1.112 55.081 54.000 -0.052 0.000 0.864 20 D CB 0.194 40.962 40.800 -0.054 0.000 0.933 20 D HN 0.574 nan 8.370 nan 0.000 0.499 21 E N 0.324 120.484 120.200 -0.067 0.000 2.333 21 E HA -0.125 4.225 4.350 0.000 0.000 0.198 21 E C 1.182 177.748 176.600 -0.057 0.000 1.007 21 E CA 0.877 57.234 56.400 -0.072 0.000 0.845 21 E CB -0.131 29.531 29.700 -0.064 0.000 0.766 21 E HN 0.594 nan 8.360 nan 0.000 0.507 22 E N 0.219 120.390 120.200 -0.049 0.000 2.481 22 E HA 0.095 4.445 4.350 0.000 0.000 0.198 22 E C -0.136 176.437 176.600 -0.044 0.000 1.027 22 E CA -0.217 56.158 56.400 -0.041 0.000 0.900 22 E CB 0.403 30.085 29.700 -0.031 0.000 0.993 22 E HN 0.132 nan 8.360 nan 0.000 0.482 23 R N 2.292 122.760 120.500 -0.054 0.000 2.458 23 R HA 0.100 4.440 4.340 0.000 0.000 0.303 23 R C 0.194 176.458 176.300 -0.061 0.000 1.013 23 R CA 0.557 56.625 56.100 -0.053 0.000 1.026 23 R CB 0.398 30.664 30.300 -0.058 0.000 0.948 23 R HN 0.178 nan 8.270 nan 0.000 0.417 24 E N 2.537 122.711 120.200 -0.044 0.000 2.250 24 E HA 0.247 4.597 4.350 0.000 0.000 0.265 24 E C 0.063 176.644 176.600 -0.033 0.000 1.033 24 E CA -0.847 55.530 56.400 -0.040 0.000 0.888 24 E CB 1.158 30.842 29.700 -0.027 0.000 1.151 24 E HN 0.288 nan 8.360 nan 0.000 0.412 25 L N 1.774 122.981 121.223 -0.026 0.000 2.485 25 L HA 0.056 4.396 4.340 0.000 0.000 0.275 25 L C 1.037 177.902 176.870 -0.008 0.000 1.207 25 L CA -0.020 54.813 54.840 -0.011 0.000 0.855 25 L CB 0.006 42.062 42.059 -0.005 0.000 1.114 25 L HN 0.697 nan 8.230 nan 0.000 0.485 26 T N -1.156 113.395 114.554 -0.004 0.000 2.810 26 T HA 0.140 4.490 4.350 0.000 0.000 0.277 26 T C 0.895 175.591 174.700 -0.006 0.000 0.973 26 T CA -0.811 61.285 62.100 -0.006 0.000 0.949 26 T CB 1.226 70.091 68.868 -0.005 0.000 1.075 26 T HN 0.484 nan 8.240 nan 0.000 0.537 27 Q N 0.659 120.455 119.800 -0.007 0.000 2.045 27 Q HA -0.192 4.148 4.340 0.000 0.000 0.206 27 Q C 2.302 178.297 176.000 -0.009 0.000 0.991 27 Q CA 2.563 58.361 55.803 -0.008 0.000 0.851 27 Q CB -0.570 28.163 28.738 -0.009 0.000 0.911 27 Q HN 1.031 nan 8.270 nan 0.000 0.418 28 E N -0.453 119.742 120.200 -0.009 0.000 2.150 28 E HA -0.091 4.259 4.350 0.000 0.000 0.193 28 E C 1.999 178.592 176.600 -0.012 0.000 0.985 28 E CA 1.210 57.604 56.400 -0.011 0.000 0.814 28 E CB -0.556 29.137 29.700 -0.012 0.000 0.752 28 E HN 0.292 nan 8.360 nan 0.000 0.466 29 G N 1.446 110.242 108.800 -0.008 0.000 2.402 29 G HA2 -0.245 3.715 3.960 0.000 0.000 0.216 29 G HA3 -0.245 3.715 3.960 0.000 0.000 0.216 29 G C 1.523 176.419 174.900 -0.005 0.000 1.162 29 G CA 0.881 45.978 45.100 -0.004 0.000 0.777 29 G HN 0.185 nan 8.290 nan 0.000 0.539 30 K N -0.072 120.325 120.400 -0.004 0.000 2.057 30 K HA -0.049 4.271 4.320 0.000 0.000 0.206 30 K C 2.528 179.125 176.600 -0.005 0.000 1.050 30 K CA 1.164 57.450 56.287 -0.003 0.000 0.935 30 K CB -0.218 32.280 32.500 -0.003 0.000 0.715 30 K HN 0.383 nan 8.250 nan 0.000 0.439 31 Q N 1.756 121.550 119.800 -0.009 0.000 2.030 31 Q HA -0.203 4.137 4.340 0.000 0.000 0.204 31 Q C 1.795 177.787 176.000 -0.014 0.000 0.986 31 Q CA 1.753 57.547 55.803 -0.014 0.000 0.843 31 Q CB 0.113 28.840 28.738 -0.017 0.000 0.904 31 Q HN 0.184 nan 8.270 nan 0.000 0.420 32 K N -0.536 119.854 120.400 -0.016 0.000 2.032 32 K HA -0.119 4.201 4.320 0.000 0.000 0.209 32 K C 2.177 178.768 176.600 -0.015 0.000 1.048 32 K CA 1.824 58.100 56.287 -0.019 0.000 0.927 32 K CB -0.194 32.289 32.500 -0.030 0.000 0.712 32 K HN 0.257 nan 8.250 nan 0.000 0.441 33 T N 1.384 115.930 114.554 -0.014 0.000 2.746 33 T HA -0.149 4.201 4.350 0.000 0.000 0.267 33 T C 1.618 176.326 174.700 0.014 0.000 1.039 33 T CA 1.377 63.472 62.100 -0.008 0.000 1.142 33 T CB -0.172 68.691 68.868 -0.008 0.000 0.866 33 T HN 0.326 nan 8.240 nan 0.000 0.444 34 E N 0.547 120.757 120.200 0.017 0.000 2.118 34 E HA -0.149 4.201 4.350 0.000 0.000 0.195 34 E C 2.321 178.959 176.600 0.064 0.000 0.992 34 E CA 0.959 57.382 56.400 0.037 0.000 0.804 34 E CB -0.047 29.664 29.700 0.018 0.000 0.741 34 E HN 0.186 nan 8.360 nan 0.000 0.458 35 K N 0.265 120.686 120.400 0.035 0.000 2.097 35 K HA -0.097 4.223 4.320 0.000 0.000 0.206 35 K C 1.954 178.618 176.600 0.107 0.000 1.049 35 K CA 0.599 56.917 56.287 0.052 0.000 0.933 35 K CB -0.415 32.092 32.500 0.011 0.000 0.717 35 K HN -0.032 nan 8.250 nan 0.000 0.442 36 V N 0.691 120.641 119.914 0.061 0.000 2.261 36 V HA -0.257 3.863 4.120 0.000 0.000 0.246 36 V C 2.210 178.349 176.094 0.076 0.000 1.047 36 V CA 2.036 64.367 62.300 0.051 0.000 1.015 36 V CB -0.851 30.971 31.823 -0.002 0.000 0.642 36 V HN 0.357 nan 8.190 nan 0.000 0.446 37 A N -0.901 121.965 122.820 0.076 0.000 1.908 37 A HA -0.301 4.019 4.320 0.000 0.000 0.218 37 A C 2.178 179.811 177.584 0.082 0.000 1.181 37 A CA 2.280 54.360 52.037 0.072 0.000 0.627 37 A CB -0.854 18.188 19.000 0.070 0.000 0.818 37 A HN 0.671 nan 8.150 nan 0.000 0.445 38 Y N 0.393 120.697 120.300 0.006 0.000 2.181 38 Y HA -0.232 4.318 4.550 0.000 0.000 0.288 38 Y C 2.491 178.399 175.900 0.013 0.000 1.146 38 Y CA 2.405 60.509 58.100 0.006 0.000 1.164 38 Y CB -0.207 38.258 38.460 0.008 0.000 0.982 38 Y HN 0.291 nan 8.280 nan 0.000 0.515 39 R N 0.661 121.271 120.500 0.183 0.000 2.092 39 R HA -0.103 4.237 4.340 0.000 0.000 0.231 39 R C 2.052 178.370 176.300 0.030 0.000 1.119 39 R CA 1.845 58.012 56.100 0.111 0.000 0.970 39 R CB -0.908 29.493 30.300 0.169 0.000 0.864 39 R HN 0.529 nan 8.270 nan 0.000 0.440 40 L N -0.528 120.716 121.223 0.037 0.000 2.017 40 L HA -0.144 4.196 4.340 0.000 0.000 0.208 40 L C 2.274 179.092 176.870 -0.086 0.000 1.073 40 L CA 1.206 56.059 54.840 0.020 0.000 0.745 40 L CB -0.550 41.510 42.059 0.001 0.000 0.894 40 L HN 0.032 nan 8.230 nan 0.000 0.432 41 V N -0.151 119.679 119.914 -0.141 0.000 2.343 41 V HA -0.274 3.846 4.120 0.000 0.000 0.247 41 V C 2.530 178.500 176.094 -0.206 0.000 1.051 41 V CA 1.692 63.880 62.300 -0.188 0.000 1.036 41 V CB -0.504 31.198 31.823 -0.200 0.000 0.654 41 V HN 0.332 nan 8.190 nan 0.000 0.451 42 K N 0.254 120.493 120.400 -0.267 0.000 2.147 42 K HA -0.070 4.251 4.320 0.000 0.000 0.205 42 K C 1.774 178.302 176.600 -0.121 0.000 1.049 42 K CA 1.424 57.567 56.287 -0.241 0.000 0.936 42 K CB -0.451 31.885 32.500 -0.272 0.000 0.722 42 K HN 0.429 nan 8.250 nan 0.000 0.446 43 L N -1.324 119.852 121.223 -0.079 0.000 2.478 43 L HA 0.097 4.437 4.340 0.000 0.000 0.223 43 L C 1.063 177.889 176.870 -0.073 0.000 1.140 43 L CA 0.592 55.403 54.840 -0.049 0.000 0.842 43 L CB -0.149 41.913 42.059 0.005 0.000 0.953 43 L HN 0.532 nan 8.230 nan 0.000 0.452 44 G N -0.056 108.684 108.800 -0.099 0.000 2.132 44 G HA2 -0.211 3.749 3.960 0.000 0.000 0.234 44 G HA3 -0.211 3.749 3.960 0.000 0.000 0.234 44 G C 0.205 175.026 174.900 -0.131 0.000 0.989 44 G CA -0.447 44.589 45.100 -0.107 0.000 0.676 44 G HN 0.128 nan 8.290 nan 0.000 0.522 45 R N 0.012 120.414 120.500 -0.163 0.000 2.582 45 R HA 0.590 4.930 4.340 0.000 0.000 0.271 45 R C 0.569 176.617 176.300 -0.421 0.000 1.078 45 R CA 0.340 56.282 56.100 -0.264 0.000 1.127 45 R CB 1.097 31.236 30.300 -0.269 0.000 1.038 45 R HN 0.799 nan 8.270 nan 0.000 0.500 46 Q N 0.200 119.670 119.800 -0.551 0.000 2.472 46 Q HA 0.511 4.851 4.340 0.000 0.000 0.281 46 Q C -1.772 173.899 176.000 -0.549 0.000 0.997 46 Q CA -0.625 54.844 55.803 -0.556 0.000 0.828 46 Q CB 1.004 29.602 28.738 -0.233 0.000 1.443 46 Q HN 0.285 nan 8.270 nan 0.000 0.390 47 F N 1.258 121.186 119.950 -0.037 0.000 2.520 47 F HA 0.435 4.962 4.527 0.000 0.000 0.322 47 F C 0.472 176.284 175.800 0.021 0.000 1.103 47 F CA -1.128 56.868 58.000 -0.007 0.000 0.926 47 F CB 1.767 40.763 39.000 -0.006 0.000 1.154 47 F HN 0.637 nan 8.300 nan 0.000 0.453 48 D N 1.105 121.636 120.400 0.218 0.000 2.178 48 D HA -0.022 4.618 4.640 0.000 0.000 0.202 48 D C 0.216 176.615 176.300 0.165 0.000 0.974 48 D CA 1.527 55.613 54.000 0.143 0.000 0.841 48 D CB 0.351 41.209 40.800 0.096 0.000 0.953 48 D HN 0.275 nan 8.370 nan 0.000 0.478 49 L N -0.297 121.038 121.223 0.187 0.000 2.505 49 L HA 0.410 4.750 4.340 0.000 0.000 0.259 49 L C -1.873 175.096 176.870 0.166 0.000 0.952 49 L CA -0.586 54.371 54.840 0.196 0.000 0.840 49 L CB 2.391 44.599 42.059 0.248 0.000 1.358 49 L HN -0.240 nan 8.230 nan 0.000 0.409 50 I N 4.615 125.273 120.570 0.146 0.000 2.406 50 I HA 0.554 4.724 4.170 0.000 0.000 0.290 50 I C -0.896 175.274 176.117 0.088 0.000 0.999 50 I CA -0.930 60.405 61.300 0.059 0.000 1.124 50 I CB 1.936 39.969 38.000 0.055 0.000 1.289 50 I HN 0.281 nan 8.210 nan 0.000 0.441 51 V N 4.600 124.541 119.914 0.046 0.000 2.459 51 V HA 0.558 4.678 4.120 0.000 0.000 0.295 51 V C 0.002 176.060 176.094 -0.060 0.000 1.029 51 V CA -0.425 61.899 62.300 0.041 0.000 0.874 51 V CB 1.835 33.659 31.823 0.002 0.000 0.985 51 V HN 0.789 nan 8.190 nan 0.000 0.438 52 T N 2.193 116.721 114.554 -0.042 0.000 2.906 52 T HA 0.481 4.831 4.350 0.000 0.000 0.295 52 T C -0.126 174.538 174.700 -0.061 0.000 1.061 52 T CA -0.254 61.801 62.100 -0.076 0.000 1.000 52 T CB 1.861 70.700 68.868 -0.049 0.000 1.103 52 T HN 0.900 nan 8.240 nan 0.000 0.486 53 S N 3.082 118.738 115.700 -0.072 0.000 2.573 53 S HA 0.272 4.742 4.470 0.000 0.000 0.277 53 S C -1.228 173.381 174.600 0.015 0.000 1.346 53 S CA -0.941 57.258 58.200 -0.002 0.000 1.034 53 S CB 0.663 63.948 63.200 0.142 0.000 0.879 53 S HN 0.666 nan 8.310 nan 0.000 0.528 54 P HA 0.049 nan 4.420 nan 0.000 0.229 54 P C 0.081 177.385 177.300 0.007 0.000 1.160 54 P CA 0.188 63.293 63.100 0.009 0.000 0.777 54 P CB -0.089 31.612 31.700 0.002 0.000 0.814 55 L N 0.694 121.933 121.223 0.026 0.000 2.490 55 L HA -0.041 4.299 4.340 0.000 0.000 0.274 55 L C 2.251 179.114 176.870 -0.010 0.000 1.201 55 L CA 0.316 55.161 54.840 0.009 0.000 0.869 55 L CB -0.515 41.566 42.059 0.036 0.000 1.123 55 L HN -0.168 nan 8.230 nan 0.000 0.484 56 I N 1.821 122.372 120.570 -0.032 0.000 2.145 56 I HA -0.338 3.832 4.170 0.000 0.000 0.244 56 I C 2.399 178.478 176.117 -0.062 0.000 1.075 56 I CA 1.534 62.810 61.300 -0.040 0.000 1.332 56 I CB -1.038 36.938 38.000 -0.040 0.000 1.033 56 I HN 0.731 nan 8.210 nan 0.000 0.410 57 R N 0.614 121.049 120.500 -0.109 0.000 2.112 57 R HA -0.228 4.112 4.340 0.000 0.000 0.242 57 R C 2.357 178.575 176.300 -0.136 0.000 1.137 57 R CA 2.099 58.083 56.100 -0.192 0.000 0.944 57 R CB -0.587 29.412 30.300 -0.502 0.000 0.857 57 R HN 0.475 nan 8.270 nan 0.000 0.435 58 A N 1.039 123.778 122.820 -0.136 0.000 1.873 58 A HA -0.138 4.182 4.320 0.000 0.000 0.215 58 A C 2.153 179.700 177.584 -0.062 0.000 1.186 58 A CA 1.126 53.096 52.037 -0.110 0.000 0.616 58 A CB -0.385 18.518 19.000 -0.163 0.000 0.823 58 A HN 0.237 nan 8.150 nan 0.000 0.442 59 R N -0.410 120.065 120.500 -0.042 0.000 2.096 59 R HA -0.203 4.137 4.340 0.000 0.000 0.240 59 R C 2.453 178.743 176.300 -0.016 0.000 1.139 59 R CA 1.922 58.010 56.100 -0.021 0.000 0.952 59 R CB -0.427 29.867 30.300 -0.011 0.000 0.854 59 R HN 0.680 nan 8.270 nan 0.000 0.436 60 Q N -0.540 119.247 119.800 -0.021 0.000 2.170 60 Q HA -0.114 4.226 4.340 0.000 0.000 0.203 60 Q C 1.947 177.943 176.000 -0.008 0.000 0.976 60 Q CA 1.696 57.492 55.803 -0.012 0.000 0.858 60 Q CB 0.004 28.733 28.738 -0.016 0.000 0.907 60 Q HN 0.355 nan 8.270 nan 0.000 0.433 61 T N 0.732 115.278 114.554 -0.014 0.000 2.737 61 T HA -0.108 4.242 4.350 0.000 0.000 0.265 61 T C 1.933 176.628 174.700 -0.009 0.000 1.038 61 T CA 1.144 63.236 62.100 -0.012 0.000 1.144 61 T CB -0.251 68.604 68.868 -0.023 0.000 0.866 61 T HN 0.390 nan 8.240 nan 0.000 0.434 62 A N 1.561 124.372 122.820 -0.016 0.000 1.940 62 A HA -0.167 4.153 4.320 0.000 0.000 0.219 62 A C 2.171 179.768 177.584 0.022 0.000 1.176 62 A CA 1.772 53.808 52.037 -0.002 0.000 0.631 62 A CB -0.576 18.419 19.000 -0.008 0.000 0.814 62 A HN 0.573 nan 8.150 nan 0.000 0.446 63 E N -0.392 119.819 120.200 0.017 0.000 2.077 63 E HA -0.144 4.206 4.350 0.000 0.000 0.193 63 E C 1.858 178.475 176.600 0.029 0.000 0.989 63 E CA 1.222 57.637 56.400 0.024 0.000 0.800 63 E CB -0.273 29.437 29.700 0.017 0.000 0.746 63 E HN 0.713 nan 8.360 nan 0.000 0.452 64 I N 0.967 121.552 120.570 0.024 0.000 2.226 64 I HA -0.290 3.880 4.170 0.000 0.000 0.245 64 I C 2.245 178.387 176.117 0.042 0.000 1.100 64 I CA 0.979 62.297 61.300 0.029 0.000 1.374 64 I CB -0.225 37.788 38.000 0.022 0.000 1.057 64 I HN 0.135 nan 8.210 nan 0.000 0.413 65 L N 0.085 121.338 121.223 0.050 0.000 2.046 65 L HA -0.222 4.118 4.340 0.000 0.000 0.208 65 L C 2.541 179.458 176.870 0.078 0.000 1.077 65 L CA 1.351 56.239 54.840 0.079 0.000 0.747 65 L CB -0.618 41.509 42.059 0.114 0.000 0.896 65 L HN 0.261 nan 8.230 nan 0.000 0.432 66 L N -0.106 121.159 121.223 0.070 0.000 2.017 66 L HA -0.167 4.173 4.340 0.000 0.000 0.208 66 L C 2.877 179.774 176.870 0.045 0.000 1.073 66 L CA 1.216 56.094 54.840 0.064 0.000 0.745 66 L CB -0.764 41.331 42.059 0.059 0.000 0.894 66 L HN 0.217 nan 8.230 nan 0.000 0.432 67 A N -0.086 122.758 122.820 0.041 0.000 2.076 67 A HA -0.204 4.116 4.320 0.000 0.000 0.220 67 A C 2.449 180.054 177.584 0.035 0.000 1.160 67 A CA 1.880 53.938 52.037 0.035 0.000 0.653 67 A CB -0.625 18.395 19.000 0.033 0.000 0.801 67 A HN 0.542 nan 8.150 nan 0.000 0.455 68 S N -2.241 113.481 115.700 0.037 0.000 2.527 68 S HA 0.357 4.827 4.470 0.000 0.000 0.222 68 S C 1.437 176.039 174.600 0.002 0.000 0.985 68 S CA 1.118 59.337 58.200 0.032 0.000 0.921 68 S CB -0.205 63.018 63.200 0.038 0.000 0.772 68 S HN 1.904 nan 8.310 nan 0.000 0.529 69 G N 0.898 109.700 108.800 0.003 0.000 2.157 69 G HA2 -0.219 3.742 3.960 0.000 0.000 0.239 69 G HA3 -0.219 3.742 3.960 0.000 0.000 0.239 69 G C 0.535 175.410 174.900 -0.042 0.000 0.982 69 G CA 0.262 45.353 45.100 -0.014 0.000 0.650 69 G HN 0.484 nan 8.290 nan 0.000 0.527 70 L N -0.091 121.105 121.223 -0.046 0.000 2.191 70 L HA 0.257 4.597 4.340 0.000 0.000 0.212 70 L C 1.527 178.355 176.870 -0.071 0.000 1.103 70 L CA 1.684 56.444 54.840 -0.132 0.000 0.769 70 L CB -0.075 41.920 42.059 -0.106 0.000 0.908 70 L HN 0.430 nan 8.230 nan 0.000 0.438 71 S N -3.346 112.382 115.700 0.045 0.000 2.615 71 S HA 0.302 4.772 4.470 0.000 0.000 0.269 71 S C -0.370 174.276 174.600 0.076 0.000 1.161 71 S CA -0.789 57.467 58.200 0.094 0.000 0.817 71 S CB 1.538 64.862 63.200 0.205 0.000 1.131 71 S HN 0.015 nan 8.310 nan 0.000 0.467 72 C N 1.687 121.035 119.300 0.080 0.000 3.642 72 C HA 0.511 4.971 4.460 0.000 0.000 0.305 72 C C -0.386 174.652 174.990 0.080 0.000 1.492 72 C CA -0.368 58.691 59.018 0.067 0.000 1.809 72 C CB -0.371 27.400 27.740 0.052 0.000 2.639 72 C HN 0.629 nan 8.230 nan 0.000 0.672 73 Q N 0.819 120.680 119.800 0.103 0.000 2.375 73 Q HA 0.742 5.083 4.340 0.000 0.000 0.271 73 Q C -1.311 174.764 176.000 0.126 0.000 1.074 73 Q CA -0.282 55.589 55.803 0.114 0.000 0.808 73 Q CB 2.909 31.726 28.738 0.132 0.000 1.327 73 Q HN 0.270 nan 8.270 nan 0.000 0.441 74 L N 0.796 122.092 121.223 0.121 0.000 2.431 74 L HA 0.591 4.931 4.340 0.000 0.000 0.266 74 L C -1.310 175.643 176.870 0.139 0.000 0.978 74 L CA -0.144 54.767 54.840 0.119 0.000 0.822 74 L CB 2.250 44.361 42.059 0.087 0.000 1.310 74 L HN 0.744 nan 8.230 nan 0.000 0.409 75 E N 2.605 122.900 120.200 0.159 0.000 2.331 75 E HA 0.457 4.807 4.350 0.000 0.000 0.275 75 E C -1.765 174.923 176.600 0.147 0.000 0.895 75 E CA -0.619 55.895 56.400 0.190 0.000 0.753 75 E CB 1.804 31.691 29.700 0.312 0.000 1.216 75 E HN 0.714 nan 8.360 nan 0.000 0.434 76 E N 1.988 122.264 120.200 0.127 0.000 2.179 76 E HA 0.537 4.887 4.350 0.000 0.000 0.275 76 E C -1.174 175.484 176.600 0.098 0.000 0.945 76 E CA -0.906 55.542 56.400 0.080 0.000 0.792 76 E CB 2.016 31.749 29.700 0.054 0.000 1.125 76 E HN 0.205 nan 8.360 nan 0.000 0.397 77 S N 2.137 117.865 115.700 0.047 0.000 2.614 77 S HA 0.236 4.706 4.470 0.000 0.000 0.288 77 S C -0.033 174.572 174.600 0.008 0.000 1.137 77 S CA -0.725 57.505 58.200 0.049 0.000 0.992 77 S CB 0.848 64.044 63.200 -0.007 0.000 1.026 77 S HN 0.710 nan 8.310 nan 0.000 0.486 78 N N 2.242 120.925 118.700 -0.027 0.000 2.443 78 N HA -0.102 4.638 4.740 0.000 0.000 0.184 78 N C 0.930 176.431 175.510 -0.015 0.000 1.037 78 N CA 0.817 53.837 53.050 -0.050 0.000 0.896 78 N CB -0.143 38.292 38.487 -0.087 0.000 0.959 78 N HN 0.696 nan 8.380 nan 0.000 0.442 79 H N -0.048 119.089 119.070 0.111 0.000 2.421 79 H HA -0.037 4.519 4.556 0.000 0.000 0.298 79 H C 1.221 176.602 175.328 0.090 0.000 1.087 79 H CA 0.748 56.915 56.048 0.199 0.000 1.330 79 H CB 0.222 30.201 29.762 0.361 0.000 1.388 79 H HN 0.105 nan 8.280 nan 0.000 0.526 80 L N 0.217 121.449 121.223 0.014 0.000 2.599 80 L HA 0.159 4.499 4.340 0.000 0.000 0.230 80 L C 1.293 178.104 176.870 -0.098 0.000 1.141 80 L CA 0.136 54.846 54.840 -0.216 0.000 0.877 80 L CB -0.420 41.481 42.059 -0.263 0.000 1.009 80 L HN 0.171 nan 8.230 nan 0.000 0.447 81 A N 0.077 122.878 122.820 -0.032 0.000 2.386 81 A HA 0.318 4.638 4.320 0.000 0.000 0.246 81 A C -1.214 176.299 177.584 -0.118 0.000 1.089 81 A CA -0.708 51.289 52.037 -0.066 0.000 0.790 81 A CB -0.326 18.638 19.000 -0.059 0.000 1.042 81 A HN 0.084 nan 8.150 nan 0.000 0.497 82 P HA -0.124 nan 4.420 nan 0.000 0.221 82 P C 0.535 177.789 177.300 -0.076 0.000 1.145 82 P CA 1.728 64.704 63.100 -0.206 0.000 0.795 82 P CB -0.121 31.400 31.700 -0.297 0.000 0.775 83 N N -1.914 116.761 118.700 -0.042 0.000 2.251 83 N HA 0.144 4.884 4.740 0.000 0.000 0.217 83 N C 0.781 176.344 175.510 0.087 0.000 1.124 83 N CA -0.417 52.645 53.050 0.020 0.000 0.843 83 N CB 0.244 38.734 38.487 0.005 0.000 1.024 83 N HN -0.075 nan 8.380 nan 0.000 0.501 84 G N 0.932 109.809 108.800 0.128 0.000 2.557 84 G HA2 0.318 4.278 3.960 0.000 0.000 0.292 84 G HA3 0.318 4.278 3.960 0.000 0.000 0.292 84 G C -0.749 174.368 174.900 0.363 0.000 1.237 84 G CA -0.730 44.526 45.100 0.259 0.000 0.978 84 G HN 0.540 nan 8.290 nan 0.000 0.498 85 N N -1.544 117.411 118.700 0.425 0.000 2.336 85 N HA 0.208 4.948 4.740 0.000 0.000 0.290 85 N C 0.653 176.152 175.510 -0.019 0.000 1.058 85 N CA -0.846 52.378 53.050 0.290 0.000 0.865 85 N CB 2.023 40.666 38.487 0.260 0.000 1.581 85 N HN 0.360 nan 8.380 nan 0.000 0.480 86 I N 0.904 121.058 120.570 -0.693 0.000 2.248 86 I HA -0.246 3.924 4.170 0.000 0.000 0.248 86 I C 0.690 176.371 176.117 -0.727 0.000 1.107 86 I CA 1.475 61.893 61.300 -1.470 0.000 1.373 86 I CB -0.069 36.734 38.000 -1.996 0.000 1.055 86 I HN 0.564 nan 8.210 nan 0.000 0.418 87 F N 1.098 120.908 119.950 -0.234 0.000 2.171 87 F HA -0.223 4.305 4.527 0.000 0.000 0.300 87 F C 2.308 178.025 175.800 -0.138 0.000 1.090 87 F CA 1.319 59.228 58.000 -0.151 0.000 1.293 87 F CB -1.117 37.831 39.000 -0.086 0.000 1.013 87 F HN 0.177 nan 8.300 nan 0.000 0.486 88 N N -1.154 117.630 118.700 0.141 0.000 2.216 88 N HA -0.176 4.564 4.740 0.000 0.000 0.183 88 N C 1.627 177.104 175.510 -0.055 0.000 1.017 88 N CA 0.918 54.107 53.050 0.232 0.000 0.861 88 N CB -0.851 37.957 38.487 0.535 0.000 0.986 88 N HN 0.415 nan 8.380 nan 0.000 0.428 89 W N 1.911 122.924 121.300 -0.479 0.000 2.358 89 W HA 0.002 4.662 4.660 0.000 0.000 0.303 89 W C 1.762 178.137 176.519 -0.239 0.000 1.208 89 W CA 1.013 57.970 57.345 -0.647 0.000 1.274 89 W CB -0.450 28.696 29.460 -0.525 0.000 1.138 89 W HN -0.032 nan 8.180 nan 0.000 0.515 90 L N 0.146 121.186 121.223 -0.305 0.000 2.027 90 L HA -0.216 4.124 4.340 0.000 0.000 0.206 90 L C 2.222 178.877 176.870 -0.358 0.000 1.074 90 L CA 1.766 56.377 54.840 -0.381 0.000 0.745 90 L CB -0.838 41.096 42.059 -0.208 0.000 0.898 90 L HN -0.076 nan 8.230 nan 0.000 0.433 91 D N -1.154 119.018 120.400 -0.381 0.000 2.213 91 D HA -0.113 4.527 4.640 0.000 0.000 0.205 91 D C 1.649 177.635 176.300 -0.523 0.000 0.961 91 D CA 1.359 55.047 54.000 -0.519 0.000 0.853 91 D CB 0.111 40.454 40.800 -0.762 0.000 0.967 91 D HN 0.431 nan 8.370 nan 0.000 0.496 92 Y N -2.331 117.939 120.300 -0.049 0.000 2.467 92 Y HA 0.156 4.706 4.550 0.000 0.000 0.250 92 Y C 1.602 177.538 175.900 0.059 0.000 1.155 92 Y CA -0.730 57.386 58.100 0.027 0.000 1.249 92 Y CB 0.472 39.022 38.460 0.150 0.000 1.146 92 Y HN -0.023 nan 8.280 nan 0.000 0.524 93 W N -1.223 119.957 121.300 -0.200 0.000 4.712 93 W HA 0.110 4.770 4.660 0.000 0.000 0.191 93 W C 1.562 177.833 176.519 -0.413 0.000 1.193 93 W CA -0.048 57.151 57.345 -0.243 0.000 2.258 93 W CB -0.546 28.744 29.460 -0.283 0.000 0.953 93 W HN -0.144 nan 8.180 nan 0.000 0.923 94 L N 2.327 123.326 121.223 -0.373 0.000 1.994 94 L HA -0.128 4.212 4.340 0.000 0.000 0.208 94 L C 2.500 179.138 176.870 -0.387 0.000 1.071 94 L CA 2.383 56.971 54.840 -0.420 0.000 0.745 94 L CB -1.043 40.612 42.059 -0.673 0.000 0.892 94 L HN -0.027 nan 8.230 nan 0.000 0.431 95 K N -0.352 119.851 120.400 -0.328 0.000 2.009 95 K HA -0.150 4.170 4.320 0.000 0.000 0.210 95 K C -0.162 176.272 176.600 -0.276 0.000 1.049 95 K CA 2.043 58.180 56.287 -0.251 0.000 0.929 95 K CB -1.462 30.913 32.500 -0.208 0.000 0.714 95 K HN 0.291 nan 8.250 nan 0.000 0.440 96 P HA -0.139 nan 4.420 nan 0.000 0.216 96 P C 0.989 178.046 177.300 -0.405 0.000 1.150 96 P CA 1.200 64.132 63.100 -0.279 0.000 0.837 96 P CB 0.027 31.593 31.700 -0.224 0.000 0.786 97 K N -0.994 119.024 120.400 -0.637 0.000 2.152 97 K HA -0.155 4.165 4.320 0.000 0.000 0.206 97 K C 0.677 176.815 176.600 -0.770 0.000 1.048 97 K CA 0.884 56.607 56.287 -0.939 0.000 0.933 97 K CB -1.311 30.188 32.500 -1.668 0.000 0.721 97 K HN 0.100 nan 8.250 nan 0.000 0.447 98 N N 0.189 118.582 118.700 -0.512 0.000 2.705 98 N HA -0.203 4.537 4.740 0.000 0.000 0.255 98 N C -1.117 174.273 175.510 -0.200 0.000 1.008 98 N CA 0.182 53.066 53.050 -0.276 0.000 0.742 98 N CB -1.558 36.809 38.487 -0.200 0.000 0.906 98 N HN -0.049 nan 8.380 nan 0.000 0.541 99 F N 0.667 120.573 119.950 -0.073 0.000 2.506 99 F HA 0.309 4.836 4.527 0.000 0.000 0.351 99 F C -0.699 175.100 175.800 -0.002 0.000 1.136 99 F CA -1.382 56.603 58.000 -0.025 0.000 1.298 99 F CB -0.141 38.866 39.000 0.010 0.000 1.145 99 F HN 0.170 nan 8.300 nan 0.000 0.593 100 P HA 0.030 nan 4.420 nan 0.000 0.274 100 P C 0.475 177.848 177.300 0.121 0.000 1.256 100 P CA -0.318 62.862 63.100 0.133 0.000 0.795 100 P CB 0.849 32.614 31.700 0.110 0.000 1.038 101 E N 1.523 121.772 120.200 0.082 0.000 2.160 101 E HA -0.197 4.153 4.350 0.000 0.000 0.195 101 E C 0.974 177.615 176.600 0.068 0.000 0.991 101 E CA 1.344 57.786 56.400 0.070 0.000 0.810 101 E CB -0.277 29.452 29.700 0.048 0.000 0.742 101 E HN 0.479 nan 8.360 nan 0.000 0.466 102 N N 0.422 119.161 118.700 0.066 0.000 2.370 102 N HA 0.051 4.791 4.740 0.000 0.000 0.198 102 N C -0.063 175.492 175.510 0.075 0.000 1.156 102 N CA 0.398 53.485 53.050 0.061 0.000 0.839 102 N CB -0.225 38.291 38.487 0.048 0.000 0.989 102 N HN 0.040 nan 8.380 nan 0.000 0.468 103 A N 0.352 123.218 122.820 0.077 0.000 2.445 103 A HA 0.292 4.612 4.320 0.000 0.000 0.242 103 A C -0.134 177.491 177.584 0.069 0.000 1.075 103 A CA -0.130 51.930 52.037 0.038 0.000 0.777 103 A CB 0.228 19.204 19.000 -0.041 0.000 1.013 103 A HN 0.443 nan 8.150 nan 0.000 0.493 104 Q N 1.229 121.086 119.800 0.095 0.000 2.337 104 Q HA 0.454 4.794 4.340 0.000 0.000 0.264 104 Q C -1.334 174.807 176.000 0.235 0.000 1.007 104 Q CA -0.321 55.650 55.803 0.280 0.000 0.727 104 Q CB 1.719 30.669 28.738 0.354 0.000 1.256 104 Q HN 0.627 nan 8.270 nan 0.000 0.467 105 I N 1.638 122.317 120.570 0.182 0.000 2.465 105 I HA 0.688 4.858 4.170 0.000 0.000 0.291 105 I C -0.248 175.897 176.117 0.047 0.000 1.014 105 I CA -0.759 60.581 61.300 0.066 0.000 1.093 105 I CB 1.546 39.507 38.000 -0.064 0.000 1.267 105 I HN 0.533 nan 8.210 nan 0.000 0.431 106 A N 7.612 130.310 122.820 -0.204 0.000 2.337 106 A HA 0.903 5.223 4.320 0.000 0.000 0.329 106 A C -0.452 176.993 177.584 -0.232 0.000 1.146 106 A CA -0.577 51.204 52.037 -0.427 0.000 0.800 106 A CB 1.307 19.547 19.000 -1.268 0.000 1.220 106 A HN 0.709 nan 8.150 nan 0.000 0.472 107 I N -0.195 120.241 120.570 -0.223 0.000 2.465 107 I HA 0.743 4.913 4.170 0.000 0.000 0.291 107 I C -1.159 174.794 176.117 -0.274 0.000 1.014 107 I CA -1.049 60.108 61.300 -0.239 0.000 1.093 107 I CB 2.033 39.843 38.000 -0.317 0.000 1.267 107 I HN 0.182 nan 8.210 nan 0.000 0.431 108 V N 5.780 125.544 119.914 -0.250 0.000 2.347 108 V HA 0.838 4.958 4.120 0.000 0.000 0.280 108 V C 0.597 176.508 176.094 -0.306 0.000 1.021 108 V CA 0.146 62.298 62.300 -0.248 0.000 0.847 108 V CB 0.435 32.153 31.823 -0.174 0.000 0.990 108 V HN 1.102 nan 8.190 nan 0.000 0.444 109 G N 3.688 112.260 108.800 -0.380 0.000 3.107 109 G HA2 0.588 4.548 3.960 0.000 0.000 0.233 109 G HA3 0.588 4.548 3.960 0.000 0.000 0.233 109 G C -0.977 173.559 174.900 -0.606 0.000 1.168 109 G CA -0.454 44.365 45.100 -0.469 0.000 0.801 109 G HN 0.594 nan 8.290 nan 0.000 0.605 110 H N -0.369 118.579 119.070 -0.202 0.000 2.855 110 H HA 0.525 5.081 4.556 0.000 0.000 0.363 110 H C -0.880 174.323 175.328 -0.208 0.000 1.185 110 H CA -0.637 55.337 56.048 -0.123 0.000 1.174 110 H CB 2.322 32.057 29.762 -0.046 0.000 1.857 110 H HN 0.267 nan 8.280 nan 0.000 0.565 111 E N 1.867 122.052 120.200 -0.025 0.000 2.222 111 E HA 0.181 4.531 4.350 0.000 0.000 0.272 111 E C -1.620 174.957 176.600 -0.038 0.000 0.982 111 E CA -1.794 54.558 56.400 -0.079 0.000 0.842 111 E CB 1.544 31.188 29.700 -0.094 0.000 1.144 111 E HN 0.488 nan 8.360 nan 0.000 0.397 112 P HA 0.116 nan 4.420 nan 0.000 0.257 112 P C 0.773 178.015 177.300 -0.096 0.000 1.281 112 P CA 0.051 63.113 63.100 -0.063 0.000 0.826 112 P CB 0.057 31.739 31.700 -0.030 0.000 1.237 113 C N 0.425 119.634 119.300 -0.152 0.000 2.367 113 C HA -0.186 4.274 4.460 0.000 0.000 0.276 113 C C 2.810 177.502 174.990 -0.497 0.000 1.195 113 C CA 0.754 59.581 59.018 -0.319 0.000 1.756 113 C CB -1.630 25.843 27.740 -0.444 0.000 2.046 113 C HN 0.229 nan 8.230 nan 0.000 0.453 114 L N 0.686 121.630 121.223 -0.465 0.000 2.012 114 L HA -0.176 4.164 4.340 0.000 0.000 0.210 114 L C 2.696 179.453 176.870 -0.189 0.000 1.073 114 L CA 1.815 56.409 54.840 -0.409 0.000 0.748 114 L CB -0.879 40.967 42.059 -0.355 0.000 0.891 114 L HN 0.346 nan 8.230 nan 0.000 0.431 115 S N -0.105 115.513 115.700 -0.137 0.000 2.382 115 S HA -0.134 4.336 4.470 0.000 0.000 0.228 115 S C 1.733 176.334 174.600 0.002 0.000 1.027 115 S CA 1.272 59.431 58.200 -0.067 0.000 0.991 115 S CB -0.317 62.843 63.200 -0.067 0.000 0.823 115 S HN 0.436 nan 8.310 nan 0.000 0.469 116 N N 0.347 119.065 118.700 0.029 0.000 2.142 116 N HA -0.057 4.683 4.740 0.000 0.000 0.186 116 N C 1.201 176.832 175.510 0.203 0.000 1.023 116 N CA 0.897 54.014 53.050 0.111 0.000 0.852 116 N CB -0.414 38.153 38.487 0.134 0.000 0.998 116 N HN 0.447 nan 8.380 nan 0.000 0.424 117 W N 1.728 122.968 121.300 -0.100 0.000 2.363 117 W HA -0.024 4.636 4.660 0.000 0.000 0.296 117 W C 2.372 178.837 176.519 -0.089 0.000 1.212 117 W CA 0.890 58.156 57.345 -0.131 0.000 1.260 117 W CB -1.239 28.099 29.460 -0.204 0.000 1.131 117 W HN 0.036 nan 8.180 nan 0.000 0.530 118 T N -0.017 114.626 114.554 0.149 0.000 2.737 118 T HA -0.182 4.168 4.350 0.000 0.000 0.265 118 T C 1.473 176.223 174.700 0.083 0.000 1.038 118 T CA 1.811 63.954 62.100 0.072 0.000 1.144 118 T CB -0.232 68.639 68.868 0.006 0.000 0.866 118 T HN 0.219 nan 8.240 nan 0.000 0.434 119 E N 0.556 120.812 120.200 0.094 0.000 2.110 119 E HA -0.043 4.307 4.350 0.000 0.000 0.193 119 E C 2.127 178.838 176.600 0.184 0.000 0.988 119 E CA 0.802 57.282 56.400 0.133 0.000 0.804 119 E CB -0.250 29.516 29.700 0.109 0.000 0.745 119 E HN 0.472 nan 8.360 nan 0.000 0.458 120 I N 0.838 121.486 120.570 0.130 0.000 2.315 120 I HA -0.259 3.911 4.170 0.000 0.000 0.248 120 I C 2.195 178.351 176.117 0.064 0.000 1.117 120 I CA 0.967 62.321 61.300 0.090 0.000 1.404 120 I CB -0.087 37.897 38.000 -0.026 0.000 1.071 120 I HN 0.126 nan 8.210 nan 0.000 0.419 121 L N -0.145 121.112 121.223 0.058 0.000 2.156 121 L HA -0.150 4.190 4.340 0.000 0.000 0.208 121 L C 2.295 179.210 176.870 0.075 0.000 1.095 121 L CA 1.022 55.895 54.840 0.055 0.000 0.770 121 L CB -0.236 41.861 42.059 0.064 0.000 0.914 121 L HN 0.267 nan 8.230 nan 0.000 0.439 122 L N -2.051 119.237 121.223 0.109 0.000 2.189 122 L HA -0.106 4.234 4.340 0.000 0.000 0.199 122 L C 2.275 179.265 176.870 0.201 0.000 1.074 122 L CA 0.960 55.881 54.840 0.136 0.000 0.783 122 L CB -0.466 41.675 42.059 0.137 0.000 0.955 122 L HN 0.441 nan 8.230 nan 0.000 0.460 123 W N 0.101 121.416 121.300 0.025 0.000 2.640 123 W HA 0.126 4.786 4.660 0.000 0.000 0.271 123 W C 1.096 177.635 176.519 0.034 0.000 1.218 123 W CA 1.100 58.462 57.345 0.027 0.000 1.382 123 W CB 0.776 30.252 29.460 0.026 0.000 1.067 123 W HN 0.330 nan 8.180 nan 0.000 0.590 124 G N 1.214 110.041 108.800 0.045 0.000 2.255 124 G HA2 -0.208 3.752 3.960 0.000 0.000 0.196 124 G HA3 -0.208 3.752 3.960 0.000 0.000 0.196 124 G C -0.226 174.717 174.900 0.071 0.000 0.998 124 G CA 0.082 45.148 45.100 -0.056 0.000 0.656 124 G HN 0.438 nan 8.290 nan 0.000 0.490 125 E N -0.625 119.716 120.200 0.234 0.000 2.388 125 E HA 0.669 5.019 4.350 0.000 0.000 0.280 125 E C -0.052 176.724 176.600 0.294 0.000 1.019 125 E CA -0.592 55.964 56.400 0.260 0.000 0.806 125 E CB 0.840 30.686 29.700 0.244 0.000 1.246 125 E HN 1.292 nan 8.360 nan 0.000 0.443 126 A N 1.683 124.621 122.820 0.198 0.000 2.520 126 A HA 0.218 4.538 4.320 0.000 0.000 0.235 126 A C 0.266 177.920 177.584 0.116 0.000 1.065 126 A CA 0.018 52.142 52.037 0.145 0.000 0.764 126 A CB 0.212 19.285 19.000 0.121 0.000 1.002 126 A HN 0.596 nan 8.150 nan 0.000 0.502 127 K N -0.132 120.299 120.400 0.051 0.000 2.589 127 K HA 0.091 4.411 4.320 0.000 0.000 0.218 127 K C -0.694 175.889 176.600 -0.030 0.000 1.468 127 K CA 0.264 56.541 56.287 -0.016 0.000 1.002 127 K CB 0.485 32.910 32.500 -0.125 0.000 1.200 127 K HN 0.743 nan 8.250 nan 0.000 0.614 128 D N 1.489 121.881 120.400 -0.014 0.000 2.689 128 D HA -0.114 4.526 4.640 0.000 0.000 0.237 128 D C 0.307 176.583 176.300 -0.040 0.000 1.148 128 D CA 1.322 55.309 54.000 -0.022 0.000 0.656 128 D CB -1.500 39.292 40.800 -0.013 0.000 1.050 128 D HN 0.345 nan 8.370 nan 0.000 0.426 129 S N -1.880 113.788 115.700 -0.053 0.000 2.603 129 S HA 0.330 4.800 4.470 0.000 0.000 0.232 129 S C 0.621 175.190 174.600 -0.052 0.000 1.016 129 S CA -0.531 57.630 58.200 -0.064 0.000 0.976 129 S CB 0.751 63.892 63.200 -0.099 0.000 0.921 129 S HN 0.294 nan 8.310 nan 0.000 0.516 130 L N 1.759 122.954 121.223 -0.047 0.000 2.334 130 L HA 0.657 4.997 4.340 0.000 0.000 0.276 130 L C -0.936 175.903 176.870 -0.051 0.000 1.014 130 L CA -1.138 53.674 54.840 -0.046 0.000 0.815 130 L CB 2.092 44.122 42.059 -0.048 0.000 1.268 130 L HN -0.063 nan 8.230 nan 0.000 0.428 131 V N 4.033 123.917 119.914 -0.051 0.000 2.311 131 V HA 0.283 4.403 4.120 0.000 0.000 0.275 131 V C -0.375 175.671 176.094 -0.080 0.000 1.022 131 V CA -0.366 61.898 62.300 -0.059 0.000 0.830 131 V CB 1.536 33.332 31.823 -0.045 0.000 1.012 131 V HN 0.394 nan 8.190 nan 0.000 0.452 132 L N 7.048 128.210 121.223 -0.103 0.000 2.295 132 L HA 0.588 4.928 4.340 0.000 0.000 0.281 132 L C 0.136 176.914 176.870 -0.154 0.000 1.018 132 L CA -0.192 54.566 54.840 -0.136 0.000 0.841 132 L CB 0.755 42.721 42.059 -0.155 0.000 1.218 132 L HN 0.372 nan 8.230 nan 0.000 0.424 133 K N 3.401 123.708 120.400 -0.156 0.000 2.138 133 K HA 0.235 4.555 4.320 0.000 0.000 0.251 133 K C -0.168 176.310 176.600 -0.202 0.000 1.015 133 K CA -0.441 55.748 56.287 -0.163 0.000 0.917 133 K CB 0.515 32.922 32.500 -0.155 0.000 1.021 133 K HN 0.470 nan 8.250 nan 0.000 0.485 134 K N 0.628 120.904 120.400 -0.206 0.000 2.451 134 K HA 0.107 4.427 4.320 0.000 0.000 0.280 134 K C 0.456 176.940 176.600 -0.194 0.000 1.020 134 K CA 0.850 56.986 56.287 -0.253 0.000 1.008 134 K CB 0.222 32.599 32.500 -0.205 0.000 0.917 134 K HN 0.704 nan 8.250 nan 0.000 0.478 135 A N 1.415 124.113 122.820 -0.203 0.000 3.172 135 A HA -0.162 4.158 4.320 0.000 0.000 0.263 135 A C 0.747 178.233 177.584 -0.164 0.000 1.215 135 A CA 1.010 52.957 52.037 -0.150 0.000 1.065 135 A CB -2.280 16.659 19.000 -0.103 0.000 1.148 135 A HN 0.890 nan 8.150 nan 0.000 0.904 139 G N 6.265 114.855 108.800 -0.350 0.000 2.487 139 G HA2 0.796 4.756 3.960 0.000 0.000 0.314 139 G HA3 0.796 4.756 3.960 0.000 0.000 0.314 139 G C -1.172 173.052 174.900 -1.126 0.000 1.267 139 G CA -0.371 44.261 45.100 -0.780 0.000 0.937 139 G HN 0.377 nan 8.290 nan 0.000 0.481 140 L N 1.141 121.934 121.223 -0.717 0.000 2.341 140 L HA 0.621 4.961 4.340 0.000 0.000 0.267 140 L C -0.096 176.798 176.870 0.040 0.000 1.009 140 L CA -1.109 53.546 54.840 -0.308 0.000 0.819 140 L CB 2.884 44.862 42.059 -0.135 0.000 1.323 140 L HN 0.394 nan 8.230 nan 0.000 0.425 141 K N 2.186 122.705 120.400 0.200 0.000 2.339 141 K HA 0.577 4.897 4.320 0.000 0.000 0.264 141 K C -1.576 175.103 176.600 0.131 0.000 0.986 141 K CA -0.652 55.773 56.287 0.229 0.000 0.866 141 K CB 1.186 33.842 32.500 0.260 0.000 1.103 141 K HN 0.310 nan 8.250 nan 0.000 0.441 142 L N 5.591 126.882 121.223 0.113 0.000 2.322 142 L HA 0.496 4.836 4.340 0.000 0.000 0.279 142 L C -2.107 174.812 176.870 0.081 0.000 1.036 142 L CA -2.108 52.790 54.840 0.096 0.000 0.807 142 L CB 0.867 42.994 42.059 0.112 0.000 1.226 142 L HN 0.626 nan 8.230 nan 0.000 0.433 143 P HA 0.101 nan 4.420 nan 0.000 0.269 143 P C 0.283 177.611 177.300 0.045 0.000 1.209 143 P CA -0.342 62.787 63.100 0.048 0.000 0.776 143 P CB 0.526 32.247 31.700 0.035 0.000 0.876 144 E N 2.147 122.370 120.200 0.038 0.000 2.051 144 E HA -0.029 4.321 4.350 0.000 0.000 0.189 144 E C 0.168 176.780 176.600 0.019 0.000 0.979 144 E CA 0.742 57.163 56.400 0.035 0.000 0.803 144 E CB -0.131 29.588 29.700 0.032 0.000 0.761 144 E HN 0.360 nan 8.360 nan 0.000 0.451 145 I N 1.443 122.020 120.570 0.012 0.000 2.392 145 I HA 0.446 4.616 4.170 0.000 0.000 0.295 145 I C 0.618 176.733 176.117 -0.002 0.000 0.985 145 I CA -0.001 61.300 61.300 0.001 0.000 1.221 145 I CB 1.600 39.600 38.000 -0.000 0.000 1.366 145 I HN 0.405 nan 8.210 nan 0.000 0.467 146 G N 3.731 112.523 108.800 -0.012 0.000 2.828 146 G HA2 -0.207 3.753 3.960 0.000 0.000 0.463 146 G HA3 -0.207 3.753 3.960 0.000 0.000 0.463 146 G C -0.261 174.631 174.900 -0.015 0.000 1.394 146 G CA -0.309 44.782 45.100 -0.015 0.000 0.862 146 G HN 0.756 nan 8.290 nan 0.000 0.540 147 S N 0.781 116.472 115.700 -0.016 0.000 2.564 147 S HA 0.532 5.002 4.470 0.000 0.000 0.278 147 S C -0.106 174.496 174.600 0.003 0.000 1.333 147 S CA -0.177 58.016 58.200 -0.012 0.000 1.048 147 S CB 1.090 64.287 63.200 -0.006 0.000 0.900 147 S HN 0.642 nan 8.310 nan 0.000 0.505 148 P HA 0.084 nan 4.420 nan 0.000 0.249 148 P C -0.066 177.250 177.300 0.027 0.000 1.229 148 P CA 0.043 63.160 63.100 0.028 0.000 0.788 148 P CB -0.089 31.640 31.700 0.048 0.000 1.072 149 V N 1.531 121.457 119.914 0.021 0.000 2.509 149 V HA 0.207 4.327 4.120 0.000 0.000 0.297 149 V C 1.842 177.943 176.094 0.011 0.000 1.014 149 V CA 1.460 63.775 62.300 0.025 0.000 1.127 149 V CB -0.762 31.098 31.823 0.061 0.000 0.925 149 V HN 0.490 nan 8.190 nan 0.000 0.480 150 G N 5.047 113.854 108.800 0.011 0.000 2.175 150 G HA2 -0.322 3.638 3.960 0.000 0.000 0.265 150 G HA3 -0.322 3.638 3.960 0.000 0.000 0.265 150 G C 0.782 175.681 174.900 -0.002 0.000 0.979 150 G CA 0.742 45.833 45.100 -0.016 0.000 0.663 150 G HN 0.719 nan 8.290 nan 0.000 0.533 151 R N -0.427 120.084 120.500 0.018 0.000 2.549 151 R HA 0.302 4.642 4.340 0.000 0.000 0.344 151 R C 0.647 176.973 176.300 0.044 0.000 0.979 151 R CA 0.288 56.403 56.100 0.024 0.000 1.140 151 R CB 0.706 31.015 30.300 0.016 0.000 1.377 151 R HN 0.290 nan 8.270 nan 0.000 0.541 152 S N 0.656 116.389 115.700 0.055 0.000 2.707 152 S HA 0.357 4.827 4.470 0.000 0.000 0.276 152 S C 0.003 174.648 174.600 0.075 0.000 1.179 152 S CA -0.450 57.791 58.200 0.067 0.000 0.992 152 S CB 1.555 64.796 63.200 0.068 0.000 1.030 152 S HN 0.078 nan 8.310 nan 0.000 0.554 156 W N 2.953 124.061 121.300 -0.321 0.000 3.274 156 W HA 0.737 5.397 4.660 0.000 0.000 0.327 156 W C -2.430 174.009 176.519 -0.133 0.000 1.172 156 W CA -2.018 55.256 57.345 -0.119 0.000 1.217 156 W CB 2.115 31.562 29.460 -0.022 0.000 1.376 156 W HN 0.083 nan 8.180 nan 0.000 0.507 157 L N 5.246 126.588 121.223 0.198 0.000 2.639 157 L HA 0.692 5.032 4.340 0.000 0.000 0.264 157 L C -1.352 175.501 176.870 -0.028 0.000 0.948 157 L CA 0.076 54.890 54.840 -0.043 0.000 0.912 157 L CB 1.714 43.774 42.059 0.002 0.000 1.294 157 L HN 0.382 nan 8.230 nan 0.000 0.412 158 T N 5.789 120.221 114.554 -0.203 0.000 2.932 158 T HA 0.791 5.141 4.350 0.000 0.000 0.318 158 T C -3.093 171.529 174.700 -0.129 0.000 1.265 158 T CA -0.819 61.236 62.100 -0.076 0.000 1.036 158 T CB 2.031 70.891 68.868 -0.013 0.000 1.209 158 T HN 0.583 nan 8.240 nan 0.000 0.484 159 P HA 0.470 nan 4.420 nan 0.000 0.283 159 P C -2.409 174.786 177.300 -0.175 0.000 1.271 159 P CA -1.665 61.331 63.100 -0.172 0.000 0.841 159 P CB 1.119 32.670 31.700 -0.249 0.000 1.122 160 P HA -0.169 nan 4.420 nan 0.000 0.215 160 P C 1.650 178.862 177.300 -0.146 0.000 1.153 160 P CA 1.797 64.818 63.100 -0.130 0.000 0.853 160 P CB -0.213 31.417 31.700 -0.116 0.000 0.788 161 R N -1.304 119.025 120.500 -0.284 0.000 2.139 161 R HA -0.192 4.148 4.340 0.000 0.000 0.243 161 R C 1.220 177.341 176.300 -0.297 0.000 1.145 161 R CA 1.702 57.566 56.100 -0.394 0.000 0.976 161 R CB -1.670 28.165 30.300 -0.775 0.000 0.866 161 R HN 0.198 nan 8.270 nan 0.000 0.449 162 Y N 0.721 120.940 120.300 -0.135 0.000 2.477 162 Y HA 0.245 4.795 4.550 0.000 0.000 0.303 162 Y C 1.426 177.345 175.900 0.032 0.000 1.202 162 Y CA -0.366 57.703 58.100 -0.052 0.000 1.282 162 Y CB 0.158 38.605 38.460 -0.022 0.000 1.071 162 Y HN 0.042 nan 8.280 nan 0.000 0.510 163 L N -0.961 120.349 121.223 0.145 0.000 2.664 163 L HA 0.191 4.531 4.340 0.000 0.000 0.233 163 L C 0.380 177.327 176.870 0.128 0.000 1.113 163 L CA 0.113 55.043 54.840 0.150 0.000 0.896 163 L CB 0.279 42.406 42.059 0.113 0.000 1.163 163 L HN 0.031 nan 8.230 nan 0.000 0.497 164 L N 0.105 121.392 121.223 0.105 0.000 2.466 164 L HA 0.064 4.404 4.340 0.000 0.000 0.257 164 L C 1.472 178.410 176.870 0.114 0.000 1.189 164 L CA -0.533 54.367 54.840 0.099 0.000 0.813 164 L CB 0.634 42.745 42.059 0.086 0.000 1.118 164 L HN 0.037 nan 8.230 nan 0.000 0.471 165 L N -0.680 120.601 121.223 0.096 0.000 2.201 165 L HA 0.054 4.395 4.340 0.000 0.000 0.212 165 L C 0.502 177.426 176.870 0.091 0.000 1.105 165 L CA 1.090 55.983 54.840 0.088 0.000 0.775 165 L CB -0.713 41.388 42.059 0.069 0.000 0.913 165 L HN 0.750 nan 8.230 nan 0.000 0.440 166 E N -1.623 118.639 120.200 0.103 0.000 2.375 166 E HA 0.471 4.821 4.350 0.000 0.000 0.280 166 E C -1.072 175.631 176.600 0.171 0.000 0.972 166 E CA -0.926 55.542 56.400 0.115 0.000 0.782 166 E CB 1.483 31.224 29.700 0.068 0.000 1.229 166 E HN 0.227 nan 8.360 nan 0.000 0.439 167 H N 0.000 119.108 119.070 0.064 0.000 2.539 167 H HA 0.000 4.556 4.556 0.000 0.000 0.296 167 H CA 0.000 56.083 56.048 0.059 0.000 1.023 167 H CB 0.000 29.808 29.762 0.077 0.000 1.292 167 H HN 0.000 nan 8.280 nan 0.000 0.496