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 1q5v_1_D DATA FIRST_RESID 1 DATA SEQUENCE MQRVTITLDD DLLETLDSLS QRRXYNNRSE AIRDILRSAL AQEATQQHGT DATA SEQUENCE QGFAVLSYVY EHEKRDLASR IVSTQHHHHD LSVATLHVHI NHDDCLEIAV DATA SEQUENCE LKGDMGDVQH FADDVIAQXG VRHGHLQCLP KE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.298 176.300 -0.003 0.000 1.140 1 M CA 0.000 55.298 55.300 -0.003 0.000 0.988 1 M CB 0.000 32.598 32.600 -0.003 0.000 1.302 2 Q N 1.021 120.818 119.800 -0.004 0.000 2.413 2 Q HA 0.733 5.076 4.340 0.004 0.000 0.276 2 Q C -0.787 175.209 176.000 -0.006 0.000 1.099 2 Q CA -0.494 55.306 55.803 -0.004 0.000 0.814 2 Q CB 2.268 31.004 28.738 -0.004 0.000 1.379 2 Q HN 0.958 nan 8.270 nan 0.000 0.436 3 R N 0.286 120.783 120.500 -0.006 0.000 2.198 3 R HA 0.619 4.962 4.340 0.004 0.000 0.339 3 R C -0.086 176.209 176.300 -0.007 0.000 1.020 3 R CA -0.476 55.620 56.100 -0.007 0.000 0.864 3 R CB 0.186 30.482 30.300 -0.006 0.000 1.105 3 R HN 0.492 nan 8.270 nan 0.000 0.463 4 V N 0.092 120.001 119.914 -0.009 0.000 2.850 4 V HA 0.877 4.999 4.120 0.004 0.000 0.315 4 V C -0.241 175.848 176.094 -0.009 0.000 1.064 4 V CA -0.343 61.952 62.300 -0.008 0.000 0.979 4 V CB 2.608 34.426 31.823 -0.009 0.000 1.039 4 V HN 0.749 nan 8.190 nan 0.000 0.452 5 T N 6.392 120.941 114.554 -0.008 0.000 2.809 5 T HA 0.631 4.984 4.350 0.004 0.000 0.284 5 T C -0.263 174.432 174.700 -0.008 0.000 0.992 5 T CA -0.119 61.977 62.100 -0.008 0.000 0.957 5 T CB 0.673 69.537 68.868 -0.006 0.000 0.942 5 T HN 0.913 nan 8.240 nan 0.000 0.439 6 I N 0.668 121.232 120.570 -0.009 0.000 2.797 6 I HA 0.863 5.035 4.170 0.004 0.000 0.307 6 I C -0.067 176.046 176.117 -0.007 0.000 1.033 6 I CA -1.003 60.292 61.300 -0.008 0.000 1.071 6 I CB 2.356 40.350 38.000 -0.010 0.000 1.255 6 I HN 0.550 nan 8.210 nan 0.000 0.445 7 T N 3.268 117.819 114.554 -0.006 0.000 2.791 7 T HA 0.704 5.056 4.350 0.004 0.000 0.288 7 T C -0.661 174.036 174.700 -0.004 0.000 0.999 7 T CA -0.631 61.467 62.100 -0.004 0.000 0.952 7 T CB 0.807 69.673 68.868 -0.003 0.000 0.938 7 T HN 0.580 nan 8.240 nan 0.000 0.444 8 L N 3.298 124.519 121.223 -0.003 0.000 2.342 8 L HA 0.538 4.881 4.340 0.004 0.000 0.271 8 L C 0.327 177.198 176.870 0.001 0.000 1.008 8 L CA -1.396 53.443 54.840 -0.002 0.000 0.818 8 L CB 1.514 43.571 42.059 -0.002 0.000 1.296 8 L HN 0.733 nan 8.230 nan 0.000 0.427 9 D N 0.089 120.491 120.400 0.002 0.000 2.378 9 D HA -0.069 4.574 4.640 0.004 0.000 0.238 9 D C -0.016 176.287 176.300 0.005 0.000 1.180 9 D CA -0.335 53.668 54.000 0.004 0.000 0.895 9 D CB 1.304 42.107 40.800 0.005 0.000 1.192 9 D HN 0.486 nan 8.370 nan 0.000 0.438 10 D N 0.831 121.234 120.400 0.005 0.000 2.178 10 D HA -0.160 4.482 4.640 0.004 0.000 0.201 10 D C 1.771 178.076 176.300 0.008 0.000 0.980 10 D CA 1.848 55.851 54.000 0.006 0.000 0.842 10 D CB -0.514 40.290 40.800 0.006 0.000 0.948 10 D HN 0.774 nan 8.370 nan 0.000 0.472 11 D N 1.363 121.769 120.400 0.009 0.000 2.077 11 D HA -0.075 4.568 4.640 0.004 0.000 0.196 11 D C 2.216 178.523 176.300 0.012 0.000 0.986 11 D CA 0.901 54.908 54.000 0.011 0.000 0.829 11 D CB -0.799 40.008 40.800 0.012 0.000 0.983 11 D HN 0.132 nan 8.370 nan 0.000 0.453 12 L N -0.451 120.779 121.223 0.012 0.000 2.013 12 L HA -0.119 4.223 4.340 0.004 0.000 0.212 12 L C 2.839 179.716 176.870 0.012 0.000 1.073 12 L CA 1.235 56.083 54.840 0.013 0.000 0.753 12 L CB -0.266 41.799 42.059 0.010 0.000 0.890 12 L HN 0.332 nan 8.230 nan 0.000 0.432 13 L N 0.042 121.270 121.223 0.009 0.000 2.187 13 L HA -0.233 4.110 4.340 0.004 0.000 0.213 13 L C 2.974 179.852 176.870 0.012 0.000 1.100 13 L CA 1.635 56.480 54.840 0.007 0.000 0.765 13 L CB -0.771 41.291 42.059 0.005 0.000 0.904 13 L HN 0.472 nan 8.230 nan 0.000 0.437 14 E N -0.732 119.476 120.200 0.013 0.000 2.112 14 E HA -0.145 4.207 4.350 0.004 0.000 0.190 14 E C 2.087 178.699 176.600 0.020 0.000 0.979 14 E CA 1.433 57.842 56.400 0.015 0.000 0.814 14 E CB -1.010 28.698 29.700 0.013 0.000 0.762 14 E HN 0.446 nan 8.360 nan 0.000 0.460 15 T N 0.697 115.263 114.554 0.020 0.000 2.867 15 T HA -0.052 4.301 4.350 0.004 0.000 0.268 15 T C 1.963 176.682 174.700 0.032 0.000 1.057 15 T CA 1.174 63.289 62.100 0.024 0.000 1.136 15 T CB -0.222 68.660 68.868 0.023 0.000 0.874 15 T HN 0.244 nan 8.240 nan 0.000 0.466 16 L N 1.619 122.859 121.223 0.029 0.000 2.027 16 L HA -0.030 4.313 4.340 0.004 0.000 0.206 16 L C 1.878 178.778 176.870 0.050 0.000 1.074 16 L CA 1.804 56.665 54.840 0.036 0.000 0.745 16 L CB -0.569 41.500 42.059 0.016 0.000 0.898 16 L HN 0.101 nan 8.230 nan 0.000 0.433 17 D N -1.437 118.986 120.400 0.038 0.000 2.264 17 D HA -0.157 4.485 4.640 0.004 0.000 0.208 17 D C 2.243 178.572 176.300 0.049 0.000 0.966 17 D CA 1.222 55.248 54.000 0.044 0.000 0.864 17 D CB 0.135 40.953 40.800 0.029 0.000 0.933 17 D HN 0.388 nan 8.370 nan 0.000 0.499 18 S N 0.534 116.259 115.700 0.042 0.000 2.345 18 S HA -0.121 4.352 4.470 0.004 0.000 0.220 18 S C 1.850 176.477 174.600 0.044 0.000 1.031 18 S CA 0.361 58.582 58.200 0.035 0.000 0.996 18 S CB -0.185 63.032 63.200 0.027 0.000 0.882 18 S HN 0.144 nan 8.310 nan 0.000 0.445 19 L N 1.846 123.106 121.223 0.061 0.000 2.353 19 L HA 0.149 4.491 4.340 0.004 0.000 0.220 19 L C 1.932 178.871 176.870 0.115 0.000 1.133 19 L CA 1.459 56.345 54.840 0.077 0.000 0.798 19 L CB -0.673 41.448 42.059 0.103 0.000 0.922 19 L HN 0.207 nan 8.230 nan 0.000 0.445 20 S N -0.666 115.124 115.700 0.150 0.000 2.603 20 S HA -0.100 4.373 4.470 0.004 0.000 0.229 20 S C 1.539 176.196 174.600 0.094 0.000 0.972 20 S CA 0.891 59.222 58.200 0.218 0.000 0.935 20 S CB -0.244 63.064 63.200 0.179 0.000 0.769 20 S HN 0.800 nan 8.310 nan 0.000 0.536 21 Q N -0.139 119.682 119.800 0.035 0.000 2.280 21 Q HA 0.260 4.602 4.340 0.004 0.000 0.244 21 Q C 1.415 177.394 176.000 -0.035 0.000 0.847 21 Q CA -0.122 55.682 55.803 0.002 0.000 0.945 21 Q CB 0.029 28.773 28.738 0.010 0.000 1.115 21 Q HN 0.254 nan 8.270 nan 0.000 0.513 22 R N 0.167 120.638 120.500 -0.048 0.000 2.300 22 R HA 0.283 4.625 4.340 0.004 0.000 0.199 22 R C 0.297 176.514 176.300 -0.138 0.000 0.920 22 R CA 0.248 56.307 56.100 -0.068 0.000 1.046 22 R CB 0.559 30.834 30.300 -0.042 0.000 0.984 22 R HN 0.100 nan 8.270 nan 0.000 0.493 26 N N -1.425 117.405 118.700 0.217 0.000 2.505 26 N HA -0.018 4.725 4.740 0.004 0.000 0.300 26 N C -1.526 174.029 175.510 0.075 0.000 0.797 26 N CA 0.580 53.696 53.050 0.110 0.000 1.111 26 N CB 0.413 38.958 38.487 0.096 0.000 2.337 26 N HN 0.412 nan 8.380 nan 0.000 1.254 27 N N -0.430 118.308 118.700 0.063 0.000 2.859 27 N HA 0.359 5.102 4.740 0.004 0.000 0.250 27 N C -0.393 175.103 175.510 -0.023 0.000 1.341 27 N CA -0.763 52.299 53.050 0.020 0.000 0.881 27 N CB 1.352 39.844 38.487 0.007 0.000 1.516 27 N HN -0.110 nan 8.380 nan 0.000 0.503 28 R N 0.200 120.683 120.500 -0.028 0.000 2.112 28 R HA -0.157 4.185 4.340 0.004 0.000 0.242 28 R C 1.365 177.604 176.300 -0.103 0.000 1.137 28 R CA 2.305 58.369 56.100 -0.060 0.000 0.944 28 R CB -0.709 29.571 30.300 -0.034 0.000 0.857 28 R HN 0.642 nan 8.270 nan 0.000 0.435 29 S N 0.628 116.284 115.700 -0.073 0.000 2.368 29 S HA -0.254 4.218 4.470 0.004 0.000 0.226 29 S C 1.858 176.385 174.600 -0.122 0.000 1.044 29 S CA 1.646 59.800 58.200 -0.077 0.000 1.062 29 S CB -0.281 62.891 63.200 -0.047 0.000 0.931 29 S HN 0.421 nan 8.310 nan 0.000 0.440 30 E N 0.510 120.629 120.200 -0.135 0.000 2.150 30 E HA -0.081 4.272 4.350 0.004 0.000 0.193 30 E C 2.120 178.435 176.600 -0.474 0.000 0.985 30 E CA 0.774 57.063 56.400 -0.185 0.000 0.814 30 E CB -0.148 29.506 29.700 -0.077 0.000 0.752 30 E HN 0.491 nan 8.360 nan 0.000 0.466 31 A N 1.002 123.449 122.820 -0.622 0.000 1.872 31 A HA -0.118 4.205 4.320 0.004 0.000 0.214 31 A C 2.106 179.378 177.584 -0.521 0.000 1.187 31 A CA 0.891 52.290 52.037 -1.065 0.000 0.614 31 A CB -0.508 18.159 19.000 -0.556 0.000 0.826 31 A HN 0.249 nan 8.150 nan 0.000 0.442 32 I N -1.002 119.403 120.570 -0.274 0.000 2.226 32 I HA -0.256 3.916 4.170 0.004 0.000 0.245 32 I C 2.745 178.784 176.117 -0.129 0.000 1.100 32 I CA 1.576 62.787 61.300 -0.149 0.000 1.374 32 I CB -0.261 37.681 38.000 -0.096 0.000 1.057 32 I HN 0.357 nan 8.210 nan 0.000 0.413 33 R N 0.760 121.174 120.500 -0.143 0.000 2.080 33 R HA -0.247 4.096 4.340 0.004 0.000 0.236 33 R C 2.218 178.469 176.300 -0.081 0.000 1.137 33 R CA 2.229 58.272 56.100 -0.094 0.000 0.943 33 R CB -0.394 29.855 30.300 -0.085 0.000 0.846 33 R HN 0.398 nan 8.270 nan 0.000 0.431 34 D N 0.179 120.505 120.400 -0.124 0.000 2.097 34 D HA -0.173 4.469 4.640 0.004 0.000 0.195 34 D C 1.982 178.282 176.300 0.000 0.000 0.989 34 D CA 1.567 55.545 54.000 -0.036 0.000 0.827 34 D CB -0.001 40.815 40.800 0.027 0.000 0.966 34 D HN 0.309 nan 8.370 nan 0.000 0.456 35 I N 0.473 121.028 120.570 -0.025 0.000 2.099 35 I HA -0.281 3.892 4.170 0.004 0.000 0.239 35 I C 2.650 178.771 176.117 0.007 0.000 1.066 35 I CA 0.523 61.831 61.300 0.013 0.000 1.324 35 I CB -0.366 37.636 38.000 0.002 0.000 1.037 35 I HN 0.102 nan 8.210 nan 0.000 0.401 36 L N 1.019 122.234 121.223 -0.013 0.000 2.043 36 L HA -0.246 4.097 4.340 0.004 0.000 0.212 36 L C 2.669 179.540 176.870 0.003 0.000 1.075 36 L CA 1.857 56.693 54.840 -0.006 0.000 0.752 36 L CB -0.811 41.237 42.059 -0.018 0.000 0.891 36 L HN 0.154 nan 8.230 nan 0.000 0.432 37 R N -1.516 118.985 120.500 0.001 0.000 2.075 37 R HA -0.113 4.229 4.340 0.004 0.000 0.232 37 R C 2.205 178.516 176.300 0.020 0.000 1.126 37 R CA 1.579 57.685 56.100 0.009 0.000 0.963 37 R CB -0.124 30.181 30.300 0.009 0.000 0.858 37 R HN 0.357 nan 8.270 nan 0.000 0.435 38 S N 0.253 115.969 115.700 0.026 0.000 2.387 38 S HA -0.037 4.436 4.470 0.004 0.000 0.226 38 S C 1.873 176.494 174.600 0.034 0.000 1.026 38 S CA 0.948 59.169 58.200 0.034 0.000 0.972 38 S CB 0.052 63.277 63.200 0.043 0.000 0.814 38 S HN 0.546 nan 8.310 nan 0.000 0.477 39 A N 1.269 124.108 122.820 0.032 0.000 1.929 39 A HA 0.118 4.440 4.320 0.004 0.000 0.216 39 A C 2.005 179.610 177.584 0.036 0.000 1.176 39 A CA 0.887 52.946 52.037 0.037 0.000 0.628 39 A CB -0.527 18.493 19.000 0.033 0.000 0.816 39 A HN 0.450 nan 8.150 nan 0.000 0.444 40 L N -0.888 120.350 121.223 0.026 0.000 2.240 40 L HA -0.066 4.277 4.340 0.004 0.000 0.211 40 L C 2.966 179.849 176.870 0.023 0.000 1.106 40 L CA 0.619 55.471 54.840 0.021 0.000 0.793 40 L CB -0.478 41.589 42.059 0.014 0.000 0.927 40 L HN 0.414 nan 8.230 nan 0.000 0.446 41 A N -0.294 122.542 122.820 0.025 0.000 1.986 41 A HA -0.230 4.093 4.320 0.004 0.000 0.220 41 A C 2.075 179.676 177.584 0.029 0.000 1.171 41 A CA 1.496 53.548 52.037 0.025 0.000 0.640 41 A CB -0.273 18.744 19.000 0.027 0.000 0.811 41 A HN 0.428 nan 8.150 nan 0.000 0.451 42 Q N -0.667 119.155 119.800 0.037 0.000 2.320 42 Q HA 0.072 4.415 4.340 0.004 0.000 0.201 42 Q C 0.115 176.132 176.000 0.028 0.000 0.910 42 Q CA 0.282 56.111 55.803 0.043 0.000 0.946 42 Q CB 0.476 29.258 28.738 0.073 0.000 1.062 42 Q HN 0.641 nan 8.270 nan 0.000 0.503 43 E N 0.213 120.425 120.200 0.021 0.000 2.651 43 E HA 0.254 4.606 4.350 0.004 0.000 0.208 43 E C -0.060 176.544 176.600 0.008 0.000 0.997 43 E CA -0.337 56.068 56.400 0.009 0.000 1.020 43 E CB 0.685 30.391 29.700 0.011 0.000 1.052 43 E HN 0.152 nan 8.360 nan 0.000 0.465 44 A N 0.867 123.694 122.820 0.011 0.000 2.492 44 A HA 0.148 4.471 4.320 0.004 0.000 0.236 44 A C 0.575 178.166 177.584 0.011 0.000 1.078 44 A CA 0.275 52.319 52.037 0.012 0.000 0.773 44 A CB 0.152 19.160 19.000 0.013 0.000 1.023 44 A HN 0.007 nan 8.150 nan 0.000 0.504 45 T N 3.005 117.568 114.554 0.014 0.000 2.761 45 T HA 0.235 4.587 4.350 0.004 0.000 0.296 45 T C 0.089 174.802 174.700 0.021 0.000 0.934 45 T CA -0.120 61.991 62.100 0.019 0.000 1.091 45 T CB 0.360 69.241 68.868 0.021 0.000 0.896 45 T HN 0.563 nan 8.240 nan 0.000 0.515 46 Q N 3.108 122.922 119.800 0.023 0.000 2.313 46 Q HA 0.148 4.491 4.340 0.004 0.000 0.266 46 Q C 0.210 176.229 176.000 0.032 0.000 0.989 46 Q CA -0.028 55.788 55.803 0.022 0.000 0.890 46 Q CB 0.717 29.467 28.738 0.019 0.000 1.200 46 Q HN 0.527 nan 8.270 nan 0.000 0.396 47 Q N 1.584 121.400 119.800 0.026 0.000 2.261 47 Q HA 0.088 4.430 4.340 0.004 0.000 0.252 47 Q C -0.057 175.972 176.000 0.049 0.000 0.915 47 Q CA -0.258 55.571 55.803 0.043 0.000 0.915 47 Q CB 0.900 29.657 28.738 0.032 0.000 1.204 47 Q HN 0.523 nan 8.270 nan 0.000 0.421 48 H N 0.623 119.687 119.070 -0.010 0.000 3.034 48 H HA 0.064 4.622 4.556 0.004 0.000 0.324 48 H C 0.748 176.067 175.328 -0.014 0.000 1.015 48 H CA 2.016 58.054 56.048 -0.016 0.000 1.429 48 H CB 0.446 30.194 29.762 -0.024 0.000 1.429 48 H HN 0.910 nan 8.280 nan 0.000 0.585 49 G N 3.649 112.222 108.800 -0.378 0.000 3.180 49 G HA2 -0.240 3.723 3.960 0.004 0.000 0.197 49 G HA3 -0.240 3.723 3.960 0.004 0.000 0.197 49 G C 0.141 174.949 174.900 -0.153 0.000 1.149 49 G CA 0.020 44.999 45.100 -0.203 0.000 0.847 49 G HN 0.812 nan 8.290 nan 0.000 0.469 50 T N 1.709 116.197 114.554 -0.110 0.000 2.913 50 T HA 0.642 4.994 4.350 0.004 0.000 0.297 50 T C -0.165 174.483 174.700 -0.087 0.000 1.029 50 T CA -0.129 61.928 62.100 -0.071 0.000 1.104 50 T CB 2.068 70.915 68.868 -0.035 0.000 0.964 50 T HN 0.388 nan 8.240 nan 0.000 0.532 51 Q N 0.415 120.180 119.800 -0.058 0.000 2.297 51 Q HA 0.807 5.149 4.340 0.004 0.000 0.269 51 Q C 0.300 176.293 176.000 -0.011 0.000 1.051 51 Q CA -0.693 55.072 55.803 -0.063 0.000 0.869 51 Q CB 2.178 30.882 28.738 -0.057 0.000 1.346 51 Q HN 1.123 nan 8.270 nan 0.000 0.457 52 G N -0.300 108.487 108.800 -0.022 0.000 2.360 52 G HA2 0.416 4.379 3.960 0.004 0.000 0.276 52 G HA3 0.416 4.379 3.960 0.004 0.000 0.276 52 G C -1.748 173.188 174.900 0.059 0.000 1.256 52 G CA -0.737 44.439 45.100 0.126 0.000 0.890 52 G HN 0.349 nan 8.290 nan 0.000 0.486 53 F N -0.112 119.834 119.950 -0.006 0.000 2.740 53 F HA 0.887 5.416 4.527 0.004 0.000 0.357 53 F C 0.553 176.357 175.800 0.006 0.000 1.141 53 F CA -0.174 57.826 58.000 0.000 0.000 1.044 53 F CB 2.430 41.432 39.000 0.004 0.000 1.430 53 F HN 1.016 nan 8.300 nan 0.000 0.518 54 A N 0.077 123.036 122.820 0.232 0.000 2.605 54 A HA 0.687 5.009 4.320 0.004 0.000 0.294 54 A C -2.251 175.409 177.584 0.126 0.000 1.062 54 A CA -0.628 51.488 52.037 0.131 0.000 0.682 54 A CB 1.349 20.396 19.000 0.078 0.000 1.278 54 A HN 0.430 nan 8.150 nan 0.000 0.410 55 V N 1.856 121.825 119.914 0.092 0.000 2.350 55 V HA 0.520 4.643 4.120 0.004 0.000 0.285 55 V C -0.808 175.334 176.094 0.080 0.000 1.014 55 V CA -0.353 62.003 62.300 0.092 0.000 0.831 55 V CB 1.097 32.974 31.823 0.090 0.000 1.000 55 V HN 0.874 nan 8.190 nan 0.000 0.433 56 L N 6.298 127.582 121.223 0.102 0.000 2.280 56 L HA 0.816 5.158 4.340 0.004 0.000 0.287 56 L C 0.167 177.138 176.870 0.168 0.000 1.023 56 L CA 0.349 55.263 54.840 0.124 0.000 0.819 56 L CB 1.589 43.735 42.059 0.145 0.000 1.212 56 L HN 0.715 nan 8.230 nan 0.000 0.420 57 S N 4.326 120.142 115.700 0.193 0.000 2.526 57 S HA 0.909 5.381 4.470 0.004 0.000 0.293 57 S C -0.876 173.884 174.600 0.266 0.000 1.092 57 S CA -0.487 57.787 58.200 0.123 0.000 0.980 57 S CB 1.503 64.755 63.200 0.086 0.000 1.048 57 S HN 0.791 nan 8.310 nan 0.000 0.483 58 Y N -1.439 118.901 120.300 0.067 0.000 2.750 58 Y HA 0.800 5.352 4.550 0.004 0.000 0.335 58 Y C -1.789 174.203 175.900 0.154 0.000 1.252 58 Y CA -1.537 56.624 58.100 0.103 0.000 1.064 58 Y CB 0.569 39.063 38.460 0.056 0.000 1.321 58 Y HN 0.529 nan 8.280 nan 0.000 0.451 59 V N 1.950 122.089 119.914 0.375 0.000 2.735 59 V HA 0.712 4.834 4.120 0.004 0.000 0.310 59 V C -1.396 174.970 176.094 0.453 0.000 1.061 59 V CA -0.742 61.746 62.300 0.315 0.000 0.913 59 V CB 1.650 33.648 31.823 0.291 0.000 1.005 59 V HN 0.959 nan 8.190 nan 0.000 0.428 60 Y N 0.540 120.946 120.300 0.176 0.000 2.604 60 Y HA 0.594 5.146 4.550 0.003 0.000 0.331 60 Y C -0.869 175.141 175.900 0.183 0.000 1.158 60 Y CA -1.443 56.761 58.100 0.174 0.000 1.056 60 Y CB 1.076 39.658 38.460 0.203 0.000 1.330 60 Y HN 0.627 nan 8.280 nan 0.000 0.457 61 E N 3.132 123.384 120.200 0.085 0.000 2.180 61 E HA 0.063 4.416 4.350 0.004 0.000 0.283 61 E C -0.028 176.589 176.600 0.029 0.000 1.061 61 E CA -0.320 56.096 56.400 0.026 0.000 0.861 61 E CB 0.246 29.985 29.700 0.065 0.000 1.056 61 E HN 0.779 nan 8.360 nan 0.000 0.407 62 H N 2.130 121.049 119.070 -0.252 0.000 2.566 62 H HA 0.100 4.657 4.556 0.003 0.000 0.280 62 H C 1.035 176.358 175.328 -0.007 0.000 1.042 62 H CA 0.668 56.667 56.048 -0.080 0.000 1.168 62 H CB -0.345 29.364 29.762 -0.088 0.000 1.340 62 H HN 0.608 nan 8.280 nan 0.000 0.597 63 E N 1.661 121.728 120.200 -0.221 0.000 2.447 63 E HA 0.073 4.425 4.350 0.004 0.000 0.195 63 E C 0.498 177.062 176.600 -0.061 0.000 1.028 63 E CA 0.015 56.281 56.400 -0.222 0.000 0.876 63 E CB 0.145 29.729 29.700 -0.193 0.000 0.885 63 E HN 0.545 nan 8.360 nan 0.000 0.500 64 K N 0.688 121.103 120.400 0.024 0.000 2.263 64 K HA 0.410 4.732 4.320 0.004 0.000 0.272 64 K C 0.715 177.365 176.600 0.084 0.000 1.033 64 K CA -0.565 55.755 56.287 0.056 0.000 0.884 64 K CB 1.700 34.251 32.500 0.086 0.000 1.107 64 K HN 0.083 nan 8.250 nan 0.000 0.460 65 R N 1.638 122.169 120.500 0.052 0.000 2.148 65 R HA -0.148 4.195 4.340 0.004 0.000 0.227 65 R C 1.896 178.232 176.300 0.061 0.000 1.103 65 R CA 1.748 57.882 56.100 0.058 0.000 0.983 65 R CB -0.484 29.835 30.300 0.032 0.000 0.874 65 R HN 0.818 nan 8.270 nan 0.000 0.451 66 D N 1.619 122.049 120.400 0.051 0.000 2.084 66 D HA -0.114 4.528 4.640 0.004 0.000 0.194 66 D C 1.886 178.213 176.300 0.046 0.000 0.990 66 D CA 1.142 55.166 54.000 0.039 0.000 0.826 66 D CB -0.268 40.549 40.800 0.029 0.000 0.971 66 D HN 0.073 nan 8.370 nan 0.000 0.453 67 L N 0.356 121.622 121.223 0.072 0.000 2.072 67 L HA 0.285 4.627 4.340 0.004 0.000 0.205 67 L C 2.930 179.841 176.870 0.069 0.000 1.079 67 L CA 2.101 56.983 54.840 0.069 0.000 0.752 67 L CB -0.836 41.300 42.059 0.129 0.000 0.906 67 L HN 0.306 nan 8.230 nan 0.000 0.436 68 A N -1.415 121.507 122.820 0.170 0.000 1.892 68 A HA -0.289 4.034 4.320 0.004 0.000 0.218 68 A C 2.562 180.209 177.584 0.104 0.000 1.188 68 A CA 2.277 54.445 52.037 0.219 0.000 0.631 68 A CB -1.244 17.921 19.000 0.275 0.000 0.822 68 A HN 0.533 nan 8.150 nan 0.000 0.447 69 S N -1.182 114.561 115.700 0.072 0.000 2.406 69 S HA -0.144 4.329 4.470 0.004 0.000 0.228 69 S C 2.163 176.777 174.600 0.023 0.000 1.020 69 S CA 1.323 59.548 58.200 0.041 0.000 0.965 69 S CB -0.349 62.868 63.200 0.027 0.000 0.798 69 S HN 0.610 nan 8.310 nan 0.000 0.488 70 R N 0.356 120.862 120.500 0.010 0.000 2.066 70 R HA -0.036 4.306 4.340 0.004 0.000 0.232 70 R C 2.508 178.794 176.300 -0.023 0.000 1.131 70 R CA 1.686 57.781 56.100 -0.010 0.000 0.955 70 R CB -0.780 29.505 30.300 -0.025 0.000 0.851 70 R HN 0.490 nan 8.270 nan 0.000 0.432 71 I N 0.057 120.586 120.570 -0.069 0.000 2.315 71 I HA 0.016 4.189 4.170 0.004 0.000 0.248 71 I C 2.600 178.738 176.117 0.034 0.000 1.117 71 I CA 2.035 63.276 61.300 -0.100 0.000 1.404 71 I CB -1.686 36.139 38.000 -0.292 0.000 1.071 71 I HN 0.323 nan 8.210 nan 0.000 0.419 72 V N 0.137 120.088 119.914 0.060 0.000 2.548 72 V HA 0.007 4.129 4.120 0.004 0.000 0.249 72 V C 2.776 178.948 176.094 0.130 0.000 1.055 72 V CA 3.070 65.442 62.300 0.120 0.000 1.065 72 V CB -1.141 30.734 31.823 0.085 0.000 0.681 72 V HN 0.736 nan 8.190 nan 0.000 0.462 73 S N -0.806 114.950 115.700 0.094 0.000 2.357 73 S HA -0.191 4.282 4.470 0.004 0.000 0.221 73 S C 2.284 177.006 174.600 0.204 0.000 1.031 73 S CA 2.190 60.453 58.200 0.106 0.000 0.982 73 S CB -0.774 62.453 63.200 0.045 0.000 0.853 73 S HN 0.547 nan 8.310 nan 0.000 0.458 74 T N 0.457 115.136 114.554 0.207 0.000 2.962 74 T HA -0.084 4.269 4.350 0.004 0.000 0.270 74 T C 1.983 176.957 174.700 0.457 0.000 1.088 74 T CA 1.478 63.776 62.100 0.330 0.000 1.127 74 T CB -0.267 68.753 68.868 0.254 0.000 0.883 74 T HN 0.594 nan 8.240 nan 0.000 0.493 75 Q N -0.684 119.351 119.800 0.392 0.000 1.965 75 Q HA -0.113 4.230 4.340 0.004 0.000 0.200 75 Q C 2.246 178.434 176.000 0.313 0.000 0.981 75 Q CA 1.874 57.913 55.803 0.393 0.000 0.834 75 Q CB -0.219 28.738 28.738 0.364 0.000 0.900 75 Q HN 0.610 nan 8.270 nan 0.000 0.426 76 H N -0.895 118.298 119.070 0.206 0.000 2.352 76 H HA -0.147 4.411 4.556 0.004 0.000 0.299 76 H C 1.893 177.375 175.328 0.256 0.000 1.097 76 H CA 1.868 58.033 56.048 0.195 0.000 1.311 76 H CB -0.176 29.672 29.762 0.142 0.000 1.377 76 H HN 0.293 nan 8.280 nan 0.000 0.504 77 H N -1.041 118.178 119.070 0.249 0.000 2.518 77 H HA -0.094 4.464 4.556 0.004 0.000 0.289 77 H C 0.722 176.048 175.328 -0.003 0.000 1.051 77 H CA 1.352 57.480 56.048 0.133 0.000 1.280 77 H CB 0.070 29.895 29.762 0.105 0.000 1.380 77 H HN 0.343 nan 8.280 nan 0.000 0.566 78 H N -0.873 118.142 119.070 -0.092 0.000 2.562 78 H HA 0.068 4.626 4.556 0.004 0.000 0.249 78 H C 0.888 175.945 175.328 -0.452 0.000 1.195 78 H CA 0.352 56.173 56.048 -0.379 0.000 0.938 78 H CB -0.286 29.198 29.762 -0.463 0.000 1.891 78 H HN 0.721 nan 8.280 nan 0.000 0.595 79 H N -1.611 117.384 119.070 -0.124 0.000 2.492 79 H HA -0.102 4.457 4.556 0.005 0.000 0.296 79 H C 1.624 176.870 175.328 -0.137 0.000 1.095 79 H CA 1.646 57.608 56.048 -0.145 0.000 1.281 79 H CB -0.405 29.253 29.762 -0.173 0.000 1.374 79 H HN 0.417 nan 8.280 nan 0.000 0.545 80 D N 1.927 121.957 120.400 -0.618 0.000 2.182 80 D HA -0.075 4.567 4.640 0.004 0.000 0.201 80 D C 2.181 178.352 176.300 -0.215 0.000 0.986 80 D CA 1.624 55.403 54.000 -0.369 0.000 0.847 80 D CB -0.578 40.013 40.800 -0.349 0.000 0.942 80 D HN 0.552 nan 8.370 nan 0.000 0.467 81 L N -0.042 121.031 121.223 -0.251 0.000 2.418 81 L HA 0.124 4.466 4.340 0.004 0.000 0.218 81 L C 1.725 178.489 176.870 -0.178 0.000 1.125 81 L CA 0.206 54.897 54.840 -0.250 0.000 0.835 81 L CB 0.147 41.976 42.059 -0.383 0.000 0.953 81 L HN 0.171 nan 8.230 nan 0.000 0.454 82 S N -0.673 114.944 115.700 -0.138 0.000 2.528 82 S HA 0.221 4.693 4.470 0.004 0.000 0.277 82 S C 0.835 175.429 174.600 -0.009 0.000 1.297 82 S CA -0.592 57.583 58.200 -0.041 0.000 1.052 82 S CB 1.690 64.889 63.200 -0.001 0.000 0.917 82 S HN 0.004 nan 8.310 nan 0.000 0.492 83 V N 3.876 123.807 119.914 0.027 0.000 2.908 83 V HA 0.569 4.691 4.120 0.004 0.000 0.240 83 V C 0.740 176.871 176.094 0.062 0.000 1.117 83 V CA 0.934 63.265 62.300 0.050 0.000 1.133 83 V CB -0.211 31.676 31.823 0.107 0.000 0.857 83 V HN 1.072 nan 8.190 nan 0.000 0.478 84 A N -0.988 121.875 122.820 0.073 0.000 2.586 84 A HA 0.612 4.934 4.320 0.004 0.000 0.296 84 A C -0.707 176.927 177.584 0.083 0.000 1.040 84 A CA -0.281 51.800 52.037 0.074 0.000 0.701 84 A CB 0.958 19.998 19.000 0.066 0.000 1.277 84 A HN 0.015 nan 8.150 nan 0.000 0.413 85 T N 1.569 116.182 114.554 0.098 0.000 2.861 85 T HA 0.612 4.964 4.350 0.004 0.000 0.287 85 T C -1.028 173.731 174.700 0.098 0.000 1.003 85 T CA -0.341 61.812 62.100 0.089 0.000 0.977 85 T CB 1.318 70.270 68.868 0.140 0.000 0.996 85 T HN 0.997 nan 8.240 nan 0.000 0.448 86 L N 3.463 124.692 121.223 0.010 0.000 2.329 86 L HA 0.634 4.977 4.340 0.004 0.000 0.279 86 L C -1.194 175.634 176.870 -0.069 0.000 1.014 86 L CA -0.333 54.520 54.840 0.023 0.000 0.814 86 L CB 0.961 43.013 42.059 -0.011 0.000 1.257 86 L HN 0.668 nan 8.230 nan 0.000 0.424 87 H N 2.979 121.993 119.070 -0.092 0.000 2.495 87 H HA 0.810 5.370 4.556 0.007 0.000 0.348 87 H C -1.141 174.051 175.328 -0.228 0.000 1.113 87 H CA -0.597 55.355 56.048 -0.160 0.000 1.195 87 H CB 2.077 31.734 29.762 -0.175 0.000 1.521 87 H HN 0.371 nan 8.280 nan 0.000 0.509 88 V N 3.586 123.398 119.914 -0.170 0.000 2.655 88 V HA 0.101 4.224 4.120 0.004 0.000 0.301 88 V C -0.665 175.285 176.094 -0.239 0.000 1.082 88 V CA -0.959 61.218 62.300 -0.206 0.000 0.899 88 V CB 1.401 33.159 31.823 -0.108 0.000 1.014 88 V HN 0.830 nan 8.190 nan 0.000 0.429 89 H N 5.512 124.514 119.070 -0.114 0.000 3.026 89 H HA 0.249 4.806 4.556 0.003 0.000 0.289 89 H C 1.114 176.397 175.328 -0.076 0.000 1.022 89 H CA 0.273 56.229 56.048 -0.153 0.000 1.477 89 H CB 1.129 30.806 29.762 -0.141 0.000 1.510 89 H HN 0.781 nan 8.280 nan 0.000 0.535 90 I N 0.212 120.808 120.570 0.043 0.000 3.603 90 I HA 0.081 4.254 4.170 0.004 0.000 0.297 90 I C -0.054 176.093 176.117 0.050 0.000 1.269 90 I CA -0.119 61.199 61.300 0.030 0.000 1.361 90 I CB 0.143 38.146 38.000 0.004 0.000 1.063 90 I HN 0.369 nan 8.210 nan 0.000 0.448 91 N N -1.486 117.259 118.700 0.075 0.000 3.261 91 N HA 0.049 4.791 4.740 0.004 0.000 0.248 91 N C 0.331 175.912 175.510 0.118 0.000 1.498 91 N CA -0.648 52.457 53.050 0.091 0.000 0.884 91 N CB 0.419 38.953 38.487 0.079 0.000 1.428 91 N HN -0.056 nan 8.380 nan 0.000 0.517 92 H N -1.086 118.001 119.070 0.028 0.000 2.426 92 H HA -0.017 4.541 4.556 0.004 0.000 0.298 92 H C 0.067 175.421 175.328 0.043 0.000 1.107 92 H CA 2.463 58.519 56.048 0.014 0.000 1.298 92 H CB 0.196 29.952 29.762 -0.009 0.000 1.377 92 H HN 0.555 nan 8.280 nan 0.000 0.519 93 D N -0.824 119.622 120.400 0.077 0.000 2.423 93 D HA 0.015 4.658 4.640 0.004 0.000 0.212 93 D C -0.266 176.111 176.300 0.128 0.000 1.060 93 D CA 0.164 54.179 54.000 0.025 0.000 0.872 93 D CB 0.415 41.232 40.800 0.030 0.000 1.012 93 D HN 0.330 nan 8.370 nan 0.000 0.503 94 D N 0.531 120.996 120.400 0.109 0.000 2.177 94 D HA 0.160 4.802 4.640 0.004 0.000 0.247 94 D C -0.500 175.785 176.300 -0.025 0.000 1.063 94 D CA -0.240 53.789 54.000 0.049 0.000 0.867 94 D CB 2.378 43.210 40.800 0.053 0.000 1.168 94 D HN -0.074 nan 8.370 nan 0.000 0.445 95 C N 2.986 122.162 119.300 -0.206 0.000 2.322 95 C HA 0.551 5.013 4.460 0.004 0.000 0.324 95 C C -0.591 174.286 174.990 -0.189 0.000 1.284 95 C CA -0.809 58.035 59.018 -0.290 0.000 1.606 95 C CB -0.225 27.189 27.740 -0.543 0.000 2.251 95 C HN 0.525 nan 8.230 nan 0.000 0.502 96 L N 5.571 126.704 121.223 -0.150 0.000 2.257 96 L HA 0.583 4.926 4.340 0.004 0.000 0.290 96 L C -0.128 176.596 176.870 -0.245 0.000 1.044 96 L CA 0.640 55.397 54.840 -0.138 0.000 0.810 96 L CB 0.666 42.666 42.059 -0.099 0.000 1.193 96 L HN 0.784 nan 8.230 nan 0.000 0.425 97 E N 5.001 124.961 120.200 -0.400 0.000 2.151 97 E HA 0.524 4.877 4.350 0.004 0.000 0.275 97 E C -1.250 175.033 176.600 -0.529 0.000 0.936 97 E CA -0.441 55.584 56.400 -0.625 0.000 0.777 97 E CB 1.139 30.292 29.700 -0.911 0.000 1.108 97 E HN 0.692 nan 8.360 nan 0.000 0.401 98 I N 3.513 123.887 120.570 -0.326 0.000 2.411 98 I HA 0.431 4.603 4.170 0.004 0.000 0.284 98 I C -0.492 175.579 176.117 -0.075 0.000 1.012 98 I CA -0.766 60.442 61.300 -0.154 0.000 1.119 98 I CB 1.699 39.650 38.000 -0.082 0.000 1.261 98 I HN 0.454 nan 8.210 nan 0.000 0.448 99 A N 6.729 129.552 122.820 0.005 0.000 2.258 99 A HA 0.655 4.977 4.320 0.004 0.000 0.316 99 A C -0.348 177.302 177.584 0.109 0.000 1.279 99 A CA -0.476 51.613 52.037 0.087 0.000 0.876 99 A CB 0.862 19.973 19.000 0.185 0.000 1.170 99 A HN 0.463 nan 8.150 nan 0.000 0.520 100 V N 4.846 124.822 119.914 0.103 0.000 2.408 100 V HA 0.253 4.376 4.120 0.004 0.000 0.267 100 V C 0.111 176.278 176.094 0.122 0.000 1.047 100 V CA 0.196 62.573 62.300 0.128 0.000 0.937 100 V CB 0.264 32.170 31.823 0.139 0.000 0.999 100 V HN 0.739 nan 8.190 nan 0.000 0.472 101 L N 5.032 126.324 121.223 0.115 0.000 2.334 101 L HA 0.747 5.089 4.340 0.004 0.000 0.270 101 L C -0.119 176.707 176.870 -0.073 0.000 1.018 101 L CA -0.611 54.249 54.840 0.034 0.000 0.811 101 L CB 1.614 43.713 42.059 0.066 0.000 1.271 101 L HN 0.549 nan 8.230 nan 0.000 0.443 102 K N 0.489 120.751 120.400 -0.230 0.000 2.546 102 K HA 0.729 5.051 4.320 0.004 0.000 0.264 102 K C -0.637 175.746 176.600 -0.362 0.000 0.937 102 K CA 0.101 56.071 56.287 -0.529 0.000 0.833 102 K CB 2.406 34.404 32.500 -0.836 0.000 1.378 102 K HN 0.801 nan 8.250 nan 0.000 0.432 103 G N 2.050 110.634 108.800 -0.359 0.000 2.225 103 G HA2 -0.113 3.850 3.960 0.004 0.000 0.203 103 G HA3 -0.113 3.850 3.960 0.004 0.000 0.203 103 G C -1.604 173.191 174.900 -0.175 0.000 1.335 103 G CA -0.480 44.481 45.100 -0.231 0.000 1.183 103 G HN 0.640 nan 8.290 nan 0.000 0.488 104 D N 1.460 121.769 120.400 -0.151 0.000 2.358 104 D HA 0.222 4.865 4.640 0.004 0.000 0.258 104 D C 1.877 178.113 176.300 -0.107 0.000 1.223 104 D CA -0.419 53.483 54.000 -0.163 0.000 0.886 104 D CB 0.612 41.286 40.800 -0.210 0.000 1.120 104 D HN 0.275 nan 8.370 nan 0.000 0.482 105 M N 3.252 122.799 119.600 -0.088 0.000 2.267 105 M HA -0.085 4.397 4.480 0.004 0.000 0.263 105 M C 2.010 178.307 176.300 -0.005 0.000 1.063 105 M CA 0.878 56.156 55.300 -0.036 0.000 1.090 105 M CB -1.048 31.539 32.600 -0.021 0.000 1.392 105 M HN 0.526 nan 8.290 nan 0.000 0.422 106 G N 0.081 108.878 108.800 -0.005 0.000 2.403 106 G HA2 -0.172 3.790 3.960 0.004 0.000 0.216 106 G HA3 -0.172 3.790 3.960 0.004 0.000 0.216 106 G C 1.212 176.175 174.900 0.103 0.000 1.154 106 G CA 0.585 45.728 45.100 0.070 0.000 0.784 106 G HN 0.370 nan 8.290 nan 0.000 0.538 107 D N 0.306 120.752 120.400 0.077 0.000 2.123 107 D HA -0.047 4.596 4.640 0.004 0.000 0.200 107 D C 2.792 179.125 176.300 0.055 0.000 0.976 107 D CA 0.438 54.482 54.000 0.074 0.000 0.831 107 D CB -0.325 40.487 40.800 0.021 0.000 0.974 107 D HN 0.153 nan 8.370 nan 0.000 0.469 108 V N 1.197 121.120 119.914 0.015 0.000 2.287 108 V HA -0.272 3.850 4.120 0.004 0.000 0.248 108 V C 2.623 178.771 176.094 0.090 0.000 1.053 108 V CA 1.881 64.207 62.300 0.043 0.000 1.027 108 V CB -0.510 31.317 31.823 0.008 0.000 0.646 108 V HN 0.223 nan 8.190 nan 0.000 0.447 109 Q N -0.848 118.989 119.800 0.061 0.000 2.119 109 Q HA -0.269 4.074 4.340 0.004 0.000 0.201 109 Q C 2.236 178.259 176.000 0.038 0.000 0.972 109 Q CA 2.046 57.869 55.803 0.035 0.000 0.847 109 Q CB -0.168 28.587 28.738 0.029 0.000 0.903 109 Q HN 0.856 nan 8.270 nan 0.000 0.433 110 H N -0.342 118.734 119.070 0.009 0.000 2.321 110 H HA -0.166 4.392 4.556 0.004 0.000 0.300 110 H C 1.626 176.955 175.328 0.002 0.000 1.087 110 H CA 2.091 58.142 56.048 0.006 0.000 1.319 110 H CB -0.518 29.260 29.762 0.026 0.000 1.379 110 H HN 0.387 nan 8.280 nan 0.000 0.501 111 F N 0.671 120.521 119.950 -0.165 0.000 2.075 111 F HA -0.178 4.351 4.527 0.003 0.000 0.297 111 F C 2.548 178.223 175.800 -0.208 0.000 1.113 111 F CA 1.704 59.562 58.000 -0.237 0.000 1.218 111 F CB -0.671 38.165 39.000 -0.274 0.000 0.984 111 F HN 0.281 nan 8.300 nan 0.000 0.472 112 A N 0.097 122.703 122.820 -0.358 0.000 1.940 112 A HA -0.223 4.099 4.320 0.004 0.000 0.219 112 A C 1.869 179.222 177.584 -0.385 0.000 1.176 112 A CA 2.040 53.828 52.037 -0.414 0.000 0.631 112 A CB -1.011 17.896 19.000 -0.156 0.000 0.814 112 A HN 0.513 nan 8.150 nan 0.000 0.446 113 D N 0.171 120.392 120.400 -0.297 0.000 2.219 113 D HA -0.105 4.538 4.640 0.004 0.000 0.205 113 D C 1.238 177.356 176.300 -0.303 0.000 0.970 113 D CA 1.111 54.960 54.000 -0.252 0.000 0.851 113 D CB -0.330 40.359 40.800 -0.185 0.000 0.943 113 D HN 0.412 nan 8.370 nan 0.000 0.488 114 D N 0.297 120.458 120.400 -0.397 0.000 2.084 114 D HA -0.097 4.546 4.640 0.004 0.000 0.194 114 D C 2.364 178.450 176.300 -0.356 0.000 0.990 114 D CA 0.508 54.300 54.000 -0.347 0.000 0.826 114 D CB -0.224 40.375 40.800 -0.335 0.000 0.971 114 D HN 0.049 nan 8.370 nan 0.000 0.453 115 V N 1.762 121.370 119.914 -0.509 0.000 2.233 115 V HA -0.248 3.875 4.120 0.004 0.000 0.247 115 V C 2.612 178.431 176.094 -0.458 0.000 1.050 115 V CA 1.341 63.308 62.300 -0.556 0.000 1.010 115 V CB -0.519 30.827 31.823 -0.796 0.000 0.637 115 V HN 0.184 nan 8.190 nan 0.000 0.444 116 I N 0.407 120.739 120.570 -0.397 0.000 2.381 116 I HA -0.292 3.880 4.170 0.004 0.000 0.255 116 I C 2.313 178.316 176.117 -0.190 0.000 1.140 116 I CA 1.571 62.714 61.300 -0.261 0.000 1.404 116 I CB -0.439 37.453 38.000 -0.179 0.000 1.075 116 I HN 0.343 nan 8.210 nan 0.000 0.433 117 A N -0.831 121.873 122.820 -0.193 0.000 2.115 117 A HA 0.058 4.380 4.320 0.004 0.000 0.211 117 A C 1.428 178.935 177.584 -0.128 0.000 1.169 117 A CA 0.043 51.998 52.037 -0.138 0.000 0.787 117 A CB -0.057 18.869 19.000 -0.124 0.000 0.858 117 A HN 0.325 nan 8.150 nan 0.000 0.474 121 V N 1.791 121.705 119.914 0.001 0.000 2.637 121 V HA 0.599 4.721 4.120 0.004 0.000 0.296 121 V C 0.490 176.587 176.094 0.005 0.000 1.046 121 V CA 0.075 62.387 62.300 0.020 0.000 1.066 121 V CB 0.903 32.633 31.823 -0.155 0.000 0.968 121 V HN 0.358 nan 8.190 nan 0.000 0.483 122 R N 1.953 122.484 120.500 0.052 0.000 2.888 122 R HA 0.594 4.936 4.340 0.004 0.000 0.266 122 R C 0.145 176.423 176.300 -0.037 0.000 1.020 122 R CA -0.966 55.062 56.100 -0.120 0.000 0.963 122 R CB 0.744 30.888 30.300 -0.259 0.000 1.197 122 R HN 0.783 nan 8.270 nan 0.000 0.481 123 H N -1.479 117.648 119.070 0.094 0.000 2.781 123 H HA -0.156 4.402 4.556 0.004 0.000 0.301 123 H C 0.187 175.598 175.328 0.138 0.000 1.124 123 H CA 0.892 56.998 56.048 0.097 0.000 1.154 123 H CB -1.665 28.148 29.762 0.084 0.000 1.355 123 H HN 0.831 nan 8.280 nan 0.000 0.385 124 G N 0.343 109.250 108.800 0.179 0.000 2.343 124 G HA2 0.263 4.225 3.960 0.004 0.000 0.254 124 G HA3 0.263 4.225 3.960 0.004 0.000 0.254 124 G C -0.331 174.681 174.900 0.186 0.000 1.277 124 G CA 0.083 45.291 45.100 0.179 0.000 0.909 124 G HN 0.513 nan 8.290 nan 0.000 0.502 125 H N 1.579 120.709 119.070 0.100 0.000 2.771 125 H HA 0.567 5.126 4.556 0.004 0.000 0.361 125 H C -1.386 173.978 175.328 0.060 0.000 1.108 125 H CA -0.949 55.139 56.048 0.066 0.000 1.201 125 H CB 1.885 31.687 29.762 0.066 0.000 1.681 125 H HN 0.477 nan 8.280 nan 0.000 0.534 126 L N 4.186 125.024 121.223 -0.642 0.000 2.349 126 L HA 0.403 4.746 4.340 0.004 0.000 0.278 126 L C -1.016 175.536 176.870 -0.530 0.000 0.996 126 L CA -0.248 54.352 54.840 -0.402 0.000 0.825 126 L CB 1.642 43.577 42.059 -0.208 0.000 1.243 126 L HN 0.788 nan 8.230 nan 0.000 0.412 127 Q N 5.433 125.092 119.800 -0.236 0.000 2.462 127 Q HA 0.334 4.676 4.340 0.004 0.000 0.247 127 Q C -1.232 174.766 176.000 -0.002 0.000 1.044 127 Q CA -0.579 55.186 55.803 -0.064 0.000 0.803 127 Q CB 0.796 29.598 28.738 0.106 0.000 1.190 127 Q HN 0.835 nan 8.270 nan 0.000 0.507 128 C N 4.125 123.419 119.300 -0.010 0.000 2.637 128 C HA 0.246 4.709 4.460 0.004 0.000 0.418 128 C C 0.467 175.484 174.990 0.046 0.000 1.319 128 C CA -0.174 58.857 59.018 0.022 0.000 1.949 128 C CB -0.444 27.302 27.740 0.010 0.000 2.639 128 C HN 0.750 nan 8.230 nan 0.000 0.594 129 L N 5.251 126.517 121.223 0.073 0.000 2.529 129 L HA 0.279 4.622 4.340 0.004 0.000 0.246 129 L C -2.306 174.622 176.870 0.097 0.000 1.394 129 L CA -1.285 53.603 54.840 0.080 0.000 0.906 129 L CB 0.388 42.501 42.059 0.089 0.000 1.170 129 L HN 0.421 nan 8.230 nan 0.000 0.501 130 P HA -0.053 nan 4.420 nan 0.000 0.267 130 P C -0.216 177.123 177.300 0.065 0.000 1.200 130 P CA -0.083 63.051 63.100 0.056 0.000 0.772 130 P CB 0.560 32.279 31.700 0.032 0.000 0.855 131 K N 3.165 123.607 120.400 0.070 0.000 2.485 131 K HA 0.006 4.328 4.320 0.004 0.000 0.277 131 K C 0.229 176.852 176.600 0.038 0.000 0.990 131 K CA 0.316 56.643 56.287 0.067 0.000 0.994 131 K CB 0.343 32.879 32.500 0.060 0.000 0.906 131 K HN 0.518 nan 8.250 nan 0.000 0.488 132 E N 0.000 120.218 120.200 0.029 0.000 2.725 132 E HA 0.000 4.353 4.350 0.004 0.000 0.291 132 E CA 0.000 56.411 56.400 0.018 0.000 0.976 132 E CB 0.000 29.708 29.700 0.014 0.000 0.812 132 E HN 0.000 nan 8.360 nan 0.000 0.440