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 1p0z_1_A DATA FIRST_RESID 5 DATA SEQUENCE EERLHYQVGQ RALIQAMQIS AMPELVEAVQ KRDLARIKAL IDPMRSFSDA DATA SEQUENCE TYITVGDASG QRLYHVNPDE IGKSMEGGDS DEALINAKSY VSVRKGSLGS DATA SEQUENCE SLRGKSPIQD ATGKVIGIVS VGYTIEQLEH H 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 5 E HA 0.000 nan 4.350 nan 0.000 0.291 5 E C 0.000 176.562 176.600 -0.063 0.000 1.382 5 E CA 0.000 56.358 56.400 -0.069 0.000 0.976 5 E CB 0.000 29.668 29.700 -0.053 0.000 0.812 6 E N 1.006 121.177 120.200 -0.047 0.000 2.290 6 E HA 0.508 4.858 4.350 0.000 0.000 0.277 6 E C -0.247 176.329 176.600 -0.040 0.000 1.035 6 E CA -0.025 56.351 56.400 -0.039 0.000 0.873 6 E CB 1.020 30.705 29.700 -0.025 0.000 1.029 6 E HN 0.421 nan 8.360 nan 0.000 0.419 7 R N 1.871 122.343 120.500 -0.047 0.000 2.803 7 R HA 0.522 4.862 4.340 0.000 0.000 0.276 7 R C -0.672 175.586 176.300 -0.069 0.000 0.978 7 R CA -1.119 54.963 56.100 -0.031 0.000 0.939 7 R CB 1.445 31.729 30.300 -0.026 0.000 1.179 7 R HN 0.171 nan 8.270 nan 0.000 0.472 8 L N 3.371 124.574 121.223 -0.033 0.000 2.408 8 L HA 0.303 4.643 4.340 0.000 0.000 0.257 8 L C -0.764 176.076 176.870 -0.049 0.000 1.053 8 L CA -0.154 54.625 54.840 -0.101 0.000 0.922 8 L CB -0.035 42.041 42.059 0.027 0.000 1.261 8 L HN 0.638 nan 8.230 nan 0.000 0.458 9 H N 3.106 122.224 119.070 0.079 0.000 2.496 9 H HA -0.297 4.259 4.556 0.000 0.000 0.323 9 H C 0.823 176.170 175.328 0.032 0.000 1.054 9 H CA 1.284 57.366 56.048 0.056 0.000 1.095 9 H CB -1.369 28.407 29.762 0.023 0.000 1.595 9 H HN 0.780 nan 8.280 nan 0.000 0.388 10 Y N 1.373 121.674 120.300 0.002 0.000 2.081 10 Y HA -0.302 4.248 4.550 0.000 0.000 0.280 10 Y C 2.316 178.201 175.900 -0.025 0.000 1.163 10 Y CA 2.591 60.684 58.100 -0.012 0.000 1.135 10 Y CB 0.042 38.485 38.460 -0.027 0.000 0.970 10 Y HN 0.462 nan 8.280 nan 0.000 0.498 11 Q N -0.905 118.827 119.800 -0.112 0.000 2.124 11 Q HA -0.163 4.177 4.340 0.000 0.000 0.202 11 Q C 2.354 178.187 176.000 -0.278 0.000 0.977 11 Q CA 1.857 57.523 55.803 -0.228 0.000 0.850 11 Q CB -0.315 28.377 28.738 -0.077 0.000 0.901 11 Q HN 0.426 nan 8.270 nan 0.000 0.429 12 V N 0.457 120.235 119.914 -0.226 0.000 2.343 12 V HA -0.213 3.907 4.120 0.000 0.000 0.247 12 V C 2.268 178.121 176.094 -0.401 0.000 1.051 12 V CA 2.021 64.075 62.300 -0.411 0.000 1.036 12 V CB -1.152 30.452 31.823 -0.365 0.000 0.654 12 V HN 0.516 nan 8.190 nan 0.000 0.451 13 G N -1.056 107.592 108.800 -0.254 0.000 2.422 13 G HA2 -0.239 3.721 3.960 0.000 0.000 0.218 13 G HA3 -0.239 3.721 3.960 0.000 0.000 0.218 13 G C 1.495 176.253 174.900 -0.236 0.000 1.146 13 G CA 0.524 45.509 45.100 -0.192 0.000 0.769 13 G HN 0.452 nan 8.290 nan 0.000 0.547 14 Q N 0.106 119.689 119.800 -0.361 0.000 2.119 14 Q HA 0.024 4.364 4.340 0.000 0.000 0.201 14 Q C 2.764 178.642 176.000 -0.203 0.000 0.972 14 Q CA 0.620 56.236 55.803 -0.312 0.000 0.847 14 Q CB -0.344 28.125 28.738 -0.448 0.000 0.903 14 Q HN 0.302 nan 8.270 nan 0.000 0.433 15 R N 0.311 120.676 120.500 -0.225 0.000 2.081 15 R HA -0.028 4.312 4.340 0.000 0.000 0.235 15 R C 2.079 178.337 176.300 -0.069 0.000 1.131 15 R CA 1.259 57.265 56.100 -0.157 0.000 0.960 15 R CB -0.590 29.572 30.300 -0.229 0.000 0.856 15 R HN 0.256 nan 8.270 nan 0.000 0.436 16 A N 0.965 123.738 122.820 -0.079 0.000 1.898 16 A HA -0.147 4.173 4.320 0.000 0.000 0.216 16 A C 2.155 179.727 177.584 -0.021 0.000 1.181 16 A CA 1.048 53.122 52.037 0.062 0.000 0.620 16 A CB -0.503 18.544 19.000 0.078 0.000 0.819 16 A HN 0.234 nan 8.150 nan 0.000 0.442 17 L N -0.253 120.930 121.223 -0.066 0.000 2.027 17 L HA -0.054 4.286 4.340 0.000 0.000 0.206 17 L C 2.200 179.036 176.870 -0.057 0.000 1.074 17 L CA 1.887 56.683 54.840 -0.073 0.000 0.745 17 L CB -0.413 41.601 42.059 -0.076 0.000 0.898 17 L HN 0.472 nan 8.230 nan 0.000 0.433 18 I N -1.068 119.471 120.570 -0.053 0.000 2.315 18 I HA -0.331 3.839 4.170 0.000 0.000 0.248 18 I C 2.355 178.457 176.117 -0.026 0.000 1.117 18 I CA 1.303 62.581 61.300 -0.037 0.000 1.404 18 I CB 0.004 37.982 38.000 -0.036 0.000 1.071 18 I HN 0.476 nan 8.210 nan 0.000 0.419 19 Q N 0.435 120.223 119.800 -0.020 0.000 2.124 19 Q HA -0.180 4.160 4.340 0.000 0.000 0.202 19 Q C 2.314 178.297 176.000 -0.028 0.000 0.977 19 Q CA 1.704 57.499 55.803 -0.013 0.000 0.850 19 Q CB -0.240 28.498 28.738 -0.000 0.000 0.901 19 Q HN 0.659 nan 8.270 nan 0.000 0.429 20 A N 0.604 123.400 122.820 -0.040 0.000 1.930 20 A HA -0.162 4.158 4.320 0.000 0.000 0.217 20 A C 2.030 179.586 177.584 -0.046 0.000 1.175 20 A CA 1.188 53.194 52.037 -0.052 0.000 0.627 20 A CB -0.412 18.543 19.000 -0.076 0.000 0.815 20 A HN 0.277 nan 8.150 nan 0.000 0.443 21 M N -0.975 118.600 119.600 -0.042 0.000 2.086 21 M HA -0.226 4.254 4.480 0.000 0.000 0.261 21 M C 2.466 178.753 176.300 -0.022 0.000 1.067 21 M CA 1.745 57.026 55.300 -0.031 0.000 1.116 21 M CB -0.457 32.128 32.600 -0.025 0.000 1.348 21 M HN 0.485 nan 8.290 nan 0.000 0.407 22 Q N 0.295 120.083 119.800 -0.019 0.000 2.050 22 Q HA -0.134 4.206 4.340 0.000 0.000 0.202 22 Q C 2.012 178.001 176.000 -0.018 0.000 0.980 22 Q CA 1.388 57.183 55.803 -0.014 0.000 0.840 22 Q CB -0.182 28.552 28.738 -0.006 0.000 0.898 22 Q HN 0.551 nan 8.270 nan 0.000 0.424 23 I N 0.701 121.256 120.570 -0.025 0.000 2.252 23 I HA -0.243 3.927 4.170 0.000 0.000 0.245 23 I C 2.514 178.611 176.117 -0.033 0.000 1.102 23 I CA 1.247 62.526 61.300 -0.035 0.000 1.385 23 I CB -0.373 37.598 38.000 -0.048 0.000 1.064 23 I HN 0.217 nan 8.210 nan 0.000 0.414 24 S N 1.173 116.855 115.700 -0.030 0.000 2.447 24 S HA -0.041 4.429 4.470 0.000 0.000 0.233 24 S C 1.922 176.513 174.600 -0.016 0.000 1.006 24 S CA 0.779 58.966 58.200 -0.023 0.000 0.957 24 S CB -0.305 62.882 63.200 -0.022 0.000 0.773 24 S HN 0.396 nan 8.310 nan 0.000 0.507 25 A N 0.723 123.534 122.820 -0.016 0.000 2.275 25 A HA 0.495 4.815 4.320 0.000 0.000 0.212 25 A C 0.900 178.476 177.584 -0.012 0.000 1.201 25 A CA -0.340 51.690 52.037 -0.011 0.000 0.843 25 A CB -0.533 18.461 19.000 -0.009 0.000 0.873 25 A HN 0.575 nan 8.150 nan 0.000 0.492 26 M N 0.731 120.320 119.600 -0.018 0.000 2.268 26 M HA 0.102 4.582 4.480 0.000 0.000 0.349 26 M C -1.642 174.648 176.300 -0.017 0.000 1.485 26 M CA -1.249 54.039 55.300 -0.019 0.000 1.094 26 M CB 0.649 33.233 32.600 -0.027 0.000 1.843 26 M HN -0.036 nan 8.290 nan 0.000 0.460 27 P HA -0.188 nan 4.420 nan 0.000 0.216 27 P C 0.631 177.923 177.300 -0.012 0.000 1.150 27 P CA 1.362 64.456 63.100 -0.011 0.000 0.843 27 P CB 0.121 31.816 31.700 -0.010 0.000 0.787 28 E N -1.062 119.128 120.200 -0.017 0.000 2.153 28 E HA -0.168 4.182 4.350 0.000 0.000 0.194 28 E C 1.843 178.432 176.600 -0.019 0.000 0.988 28 E CA 0.729 57.118 56.400 -0.018 0.000 0.811 28 E CB -0.579 29.108 29.700 -0.022 0.000 0.746 28 E HN 0.149 nan 8.360 nan 0.000 0.466 29 L N 0.498 121.707 121.223 -0.024 0.000 2.072 29 L HA -0.107 4.233 4.340 0.000 0.000 0.205 29 L C 2.176 179.038 176.870 -0.014 0.000 1.079 29 L CA 1.132 55.956 54.840 -0.026 0.000 0.752 29 L CB -0.197 41.841 42.059 -0.036 0.000 0.906 29 L HN -0.093 nan 8.230 nan 0.000 0.436 30 V N 0.029 119.936 119.914 -0.011 0.000 2.287 30 V HA -0.339 3.781 4.120 0.000 0.000 0.248 30 V C 2.600 178.693 176.094 -0.002 0.000 1.053 30 V CA 2.173 64.470 62.300 -0.004 0.000 1.027 30 V CB -0.662 31.159 31.823 -0.003 0.000 0.646 30 V HN 0.619 nan 8.190 nan 0.000 0.447 31 E N 0.095 120.292 120.200 -0.004 0.000 2.077 31 E HA -0.218 4.132 4.350 0.000 0.000 0.193 31 E C 2.225 178.825 176.600 0.001 0.000 0.989 31 E CA 1.348 57.747 56.400 -0.001 0.000 0.800 31 E CB -0.250 29.448 29.700 -0.003 0.000 0.746 31 E HN 0.562 nan 8.360 nan 0.000 0.452 32 A N 0.428 123.247 122.820 -0.001 0.000 1.933 32 A HA -0.118 4.202 4.320 0.000 0.000 0.218 32 A C 2.354 179.943 177.584 0.009 0.000 1.175 32 A CA 1.324 53.363 52.037 0.003 0.000 0.628 32 A CB -0.472 18.527 19.000 -0.002 0.000 0.814 32 A HN 0.237 nan 8.150 nan 0.000 0.444 33 V N 0.056 119.974 119.914 0.008 0.000 2.379 33 V HA -0.244 3.876 4.120 0.000 0.000 0.245 33 V C 2.641 178.744 176.094 0.014 0.000 1.044 33 V CA 1.896 64.204 62.300 0.014 0.000 1.036 33 V CB -0.749 31.082 31.823 0.013 0.000 0.664 33 V HN 0.586 nan 8.190 nan 0.000 0.453 34 Q N 0.236 120.042 119.800 0.010 0.000 2.096 34 Q HA -0.237 4.103 4.340 0.000 0.000 0.204 34 Q C 2.108 178.114 176.000 0.010 0.000 0.982 34 Q CA 1.432 57.241 55.803 0.010 0.000 0.850 34 Q CB -0.260 28.482 28.738 0.007 0.000 0.901 34 Q HN 0.605 nan 8.270 nan 0.000 0.422 35 K N 0.175 120.580 120.400 0.009 0.000 2.459 35 K HA 0.077 4.397 4.320 0.000 0.000 0.193 35 K C 0.065 176.672 176.600 0.013 0.000 1.030 35 K CA -0.123 56.169 56.287 0.010 0.000 1.026 35 K CB 0.265 32.770 32.500 0.008 0.000 0.809 35 K HN 0.104 nan 8.250 nan 0.000 0.504 36 R N 1.593 122.103 120.500 0.016 0.000 3.422 36 R HA -0.148 4.192 4.340 0.000 0.000 0.267 36 R C -0.718 175.596 176.300 0.022 0.000 1.074 36 R CA 0.544 56.657 56.100 0.021 0.000 0.718 36 R CB -1.807 28.504 30.300 0.018 0.000 1.157 36 R HN 0.226 nan 8.270 nan 0.000 0.440 37 D N 1.032 121.445 120.400 0.021 0.000 2.468 37 D HA 0.129 4.769 4.640 0.000 0.000 0.218 37 D C 1.356 177.676 176.300 0.033 0.000 1.155 37 D CA -0.187 53.827 54.000 0.022 0.000 0.924 37 D CB 0.425 41.234 40.800 0.016 0.000 1.029 37 D HN 0.245 nan 8.370 nan 0.000 0.515 38 L N 2.517 123.764 121.223 0.040 0.000 2.042 38 L HA -0.203 4.137 4.340 0.000 0.000 0.210 38 L C 2.409 179.321 176.870 0.070 0.000 1.076 38 L CA 1.407 56.283 54.840 0.060 0.000 0.749 38 L CB -0.466 41.624 42.059 0.052 0.000 0.893 38 L HN 0.372 nan 8.230 nan 0.000 0.432 39 A N 0.075 122.924 122.820 0.049 0.000 1.930 39 A HA -0.226 4.094 4.320 0.000 0.000 0.217 39 A C 2.365 179.974 177.584 0.043 0.000 1.175 39 A CA 1.670 53.736 52.037 0.047 0.000 0.627 39 A CB -0.440 18.579 19.000 0.031 0.000 0.815 39 A HN 0.277 nan 8.150 nan 0.000 0.443 40 R N 0.406 120.924 120.500 0.030 0.000 2.081 40 R HA 0.003 4.343 4.340 0.000 0.000 0.235 40 R C 1.721 178.028 176.300 0.010 0.000 1.131 40 R CA 1.764 57.873 56.100 0.015 0.000 0.960 40 R CB -0.847 29.458 30.300 0.009 0.000 0.856 40 R HN 0.555 nan 8.270 nan 0.000 0.436 41 I N 0.568 121.152 120.570 0.024 0.000 2.226 41 I HA -0.286 3.884 4.170 0.000 0.000 0.245 41 I C 2.476 178.587 176.117 -0.010 0.000 1.100 41 I CA 1.607 62.909 61.300 0.004 0.000 1.374 41 I CB -0.374 37.654 38.000 0.047 0.000 1.057 41 I HN 0.253 nan 8.210 nan 0.000 0.413 42 K N 1.414 121.881 120.400 0.110 0.000 2.063 42 K HA -0.210 4.110 4.320 0.000 0.000 0.208 42 K C 2.189 178.830 176.600 0.069 0.000 1.048 42 K CA 1.614 58.020 56.287 0.198 0.000 0.928 42 K CB -0.135 32.500 32.500 0.224 0.000 0.713 42 K HN 0.299 nan 8.250 nan 0.000 0.442 43 A N 1.047 123.888 122.820 0.035 0.000 1.972 43 A HA -0.106 4.214 4.320 0.000 0.000 0.219 43 A C 2.057 179.625 177.584 -0.027 0.000 1.169 43 A CA 1.222 53.264 52.037 0.009 0.000 0.635 43 A CB -0.403 18.601 19.000 0.006 0.000 0.810 43 A HN 0.326 nan 8.150 nan 0.000 0.446 44 L N -0.677 120.513 121.223 -0.056 0.000 2.127 44 L HA -0.044 4.296 4.340 0.000 0.000 0.203 44 L C 2.205 178.995 176.870 -0.133 0.000 1.080 44 L CA 0.478 55.269 54.840 -0.083 0.000 0.768 44 L CB -0.251 41.759 42.059 -0.082 0.000 0.924 44 L HN 0.278 nan 8.230 nan 0.000 0.444 45 I N -0.573 119.852 120.570 -0.242 0.000 2.480 45 I HA -0.155 4.015 4.170 0.000 0.000 0.251 45 I C 2.008 177.984 176.117 -0.236 0.000 1.124 45 I CA 0.974 62.044 61.300 -0.383 0.000 1.444 45 I CB -1.046 36.383 38.000 -0.951 0.000 1.098 45 I HN 0.200 nan 8.210 nan 0.000 0.428 46 D N 1.553 121.893 120.400 -0.100 0.000 2.116 46 D HA -0.161 4.479 4.640 0.000 0.000 0.193 46 D C -0.484 175.833 176.300 0.028 0.000 0.998 46 D CA 1.698 55.732 54.000 0.056 0.000 0.836 46 D CB -1.529 39.333 40.800 0.102 0.000 0.951 46 D HN 0.239 nan 8.370 nan 0.000 0.449 47 P HA -0.058 nan 4.420 nan 0.000 0.218 47 P C 1.634 178.957 177.300 0.038 0.000 1.149 47 P CA 1.089 64.193 63.100 0.007 0.000 0.817 47 P CB -0.066 31.616 31.700 -0.030 0.000 0.785 48 M N -1.577 118.028 119.600 0.009 0.000 2.200 48 M HA -0.086 4.394 4.480 0.000 0.000 0.265 48 M C 2.394 178.724 176.300 0.050 0.000 1.066 48 M CA 1.351 56.679 55.300 0.047 0.000 1.127 48 M CB -0.564 32.027 32.600 -0.016 0.000 1.379 48 M HN -0.150 nan 8.290 nan 0.000 0.420 49 R N 0.572 121.079 120.500 0.012 0.000 2.081 49 R HA -0.072 4.268 4.340 0.000 0.000 0.235 49 R C 1.967 178.283 176.300 0.028 0.000 1.131 49 R CA 1.728 57.836 56.100 0.014 0.000 0.960 49 R CB -0.427 29.915 30.300 0.070 0.000 0.856 49 R HN 0.257 nan 8.270 nan 0.000 0.436 50 S N 0.473 116.211 115.700 0.064 0.000 2.355 50 S HA -0.114 4.357 4.470 0.000 0.000 0.222 50 S C 1.514 176.184 174.600 0.117 0.000 1.031 50 S CA 1.218 59.462 58.200 0.074 0.000 0.993 50 S CB -0.385 62.864 63.200 0.081 0.000 0.859 50 S HN 0.367 nan 8.310 nan 0.000 0.453 51 F N 2.317 122.250 119.950 -0.029 0.000 2.206 51 F HA 0.185 4.712 4.527 0.000 0.000 0.298 51 F C 1.440 177.222 175.800 -0.030 0.000 1.090 51 F CA 0.500 58.484 58.000 -0.026 0.000 1.323 51 F CB -0.612 38.373 39.000 -0.025 0.000 1.028 51 F HN 0.061 nan 8.300 nan 0.000 0.492 52 S N 0.473 116.128 115.700 -0.076 0.000 2.593 52 S HA 0.009 4.479 4.470 0.000 0.000 0.269 52 S C 0.867 175.357 174.600 -0.184 0.000 1.334 52 S CA -0.061 58.032 58.200 -0.179 0.000 1.015 52 S CB 0.447 63.579 63.200 -0.113 0.000 0.912 52 S HN 0.475 nan 8.310 nan 0.000 0.541 53 D N 1.610 121.914 120.400 -0.160 0.000 2.339 53 D HA 0.197 4.837 4.640 0.000 0.000 0.217 53 D C 0.693 176.830 176.300 -0.271 0.000 1.050 53 D CA -0.007 53.920 54.000 -0.120 0.000 0.856 53 D CB -0.662 40.129 40.800 -0.014 0.000 0.922 53 D HN 0.514 nan 8.370 nan 0.000 0.518 54 A N 0.400 122.906 122.820 -0.523 0.000 2.466 54 A HA 0.254 4.575 4.320 0.000 0.000 0.238 54 A C 1.481 178.676 177.584 -0.649 0.000 1.074 54 A CA 0.139 51.482 52.037 -1.157 0.000 0.774 54 A CB 0.254 18.701 19.000 -0.921 0.000 1.015 54 A HN 0.136 nan 8.150 nan 0.000 0.498 55 T N 0.252 114.405 114.554 -0.668 0.000 2.821 55 T HA 0.125 4.475 4.350 0.000 0.000 0.267 55 T C 0.178 174.807 174.700 -0.119 0.000 1.046 55 T CA 2.256 64.191 62.100 -0.274 0.000 1.139 55 T CB -0.482 68.314 68.868 -0.120 0.000 0.871 55 T HN 0.831 nan 8.240 nan 0.000 0.454 56 Y N -1.441 118.721 120.300 -0.229 0.000 2.689 56 Y HA 0.703 5.253 4.550 0.000 0.000 0.333 56 Y C -1.941 173.875 175.900 -0.140 0.000 1.208 56 Y CA -2.334 55.666 58.100 -0.167 0.000 1.055 56 Y CB 0.914 39.257 38.460 -0.194 0.000 1.304 56 Y HN -0.122 nan 8.280 nan 0.000 0.455 57 I N 1.676 122.358 120.570 0.187 0.000 2.569 57 I HA 0.506 4.676 4.170 0.000 0.000 0.290 57 I C -1.100 175.179 176.117 0.270 0.000 1.088 57 I CA -0.720 60.665 61.300 0.141 0.000 1.047 57 I CB 2.689 40.702 38.000 0.020 0.000 1.237 57 I HN 0.759 nan 8.210 nan 0.000 0.421 58 T N 4.994 119.690 114.554 0.235 0.000 2.841 58 T HA 0.611 4.961 4.350 0.000 0.000 0.283 58 T C -0.597 174.213 174.700 0.183 0.000 1.000 58 T CA -0.511 61.723 62.100 0.223 0.000 0.977 58 T CB 2.293 71.266 68.868 0.175 0.000 0.979 58 T HN 0.185 nan 8.240 nan 0.000 0.446 59 V N 2.182 122.224 119.914 0.213 0.000 2.487 59 V HA 0.836 4.956 4.120 0.000 0.000 0.298 59 V C 0.475 176.643 176.094 0.124 0.000 1.028 59 V CA -0.618 61.759 62.300 0.128 0.000 0.860 59 V CB 1.822 33.702 31.823 0.095 0.000 0.991 59 V HN 1.045 nan 8.190 nan 0.000 0.427 60 G N 2.430 111.282 108.800 0.086 0.000 2.537 60 G HA2 0.667 4.627 3.960 0.000 0.000 0.308 60 G HA3 0.667 4.627 3.960 0.000 0.000 0.308 60 G C -1.059 173.874 174.900 0.055 0.000 1.237 60 G CA -0.551 44.594 45.100 0.074 0.000 0.968 60 G HN 0.722 nan 8.290 nan 0.000 0.481 61 D N -0.526 119.902 120.400 0.047 0.000 2.478 61 D HA 0.437 5.077 4.640 0.000 0.000 0.274 61 D C 1.646 177.967 176.300 0.035 0.000 1.234 61 D CA 0.123 54.145 54.000 0.037 0.000 1.069 61 D CB 0.583 41.403 40.800 0.032 0.000 1.113 61 D HN 0.448 nan 8.370 nan 0.000 0.571 62 A N -0.520 122.318 122.820 0.030 0.000 2.019 62 A HA -0.109 4.212 4.320 0.000 0.000 0.219 62 A C 1.956 179.558 177.584 0.030 0.000 1.164 62 A CA 2.165 54.219 52.037 0.029 0.000 0.644 62 A CB -0.993 18.021 19.000 0.024 0.000 0.805 62 A HN 0.607 nan 8.150 nan 0.000 0.449 63 S N -2.381 113.336 115.700 0.028 0.000 2.575 63 S HA 0.408 4.878 4.470 0.000 0.000 0.215 63 S C 1.274 175.892 174.600 0.030 0.000 0.966 63 S CA 0.971 59.187 58.200 0.026 0.000 0.911 63 S CB -0.125 63.088 63.200 0.020 0.000 0.780 63 S HN 1.899 nan 8.310 nan 0.000 0.514 64 G N 0.923 109.745 108.800 0.036 0.000 2.141 64 G HA2 -0.283 3.677 3.960 0.000 0.000 0.242 64 G HA3 -0.283 3.677 3.960 0.000 0.000 0.242 64 G C -0.202 174.720 174.900 0.036 0.000 0.982 64 G CA 0.161 45.285 45.100 0.041 0.000 0.662 64 G HN 0.739 nan 8.290 nan 0.000 0.527 65 Q N 0.538 120.357 119.800 0.031 0.000 2.286 65 Q HA 0.432 4.772 4.340 0.000 0.000 0.257 65 Q C 0.674 176.696 176.000 0.038 0.000 0.941 65 Q CA -0.631 55.188 55.803 0.025 0.000 0.912 65 Q CB 0.408 29.157 28.738 0.019 0.000 1.192 65 Q HN 0.482 nan 8.270 nan 0.000 0.410 66 R N 4.099 124.621 120.500 0.036 0.000 2.449 66 R HA 0.056 4.396 4.340 0.000 0.000 0.296 66 R C 0.560 176.900 176.300 0.067 0.000 1.047 66 R CA 0.116 56.254 56.100 0.063 0.000 1.018 66 R CB 0.485 30.820 30.300 0.059 0.000 0.962 66 R HN 0.719 nan 8.270 nan 0.000 0.428 67 L N 2.546 123.829 121.223 0.101 0.000 2.556 67 L HA 0.199 4.539 4.340 0.000 0.000 0.226 67 L C -0.100 176.882 176.870 0.186 0.000 1.089 67 L CA 0.152 55.058 54.840 0.110 0.000 0.864 67 L CB 0.221 42.338 42.059 0.097 0.000 1.067 67 L HN 0.560 nan 8.230 nan 0.000 0.477 68 Y N -0.167 120.166 120.300 0.055 0.000 2.480 68 Y HA 0.519 5.069 4.550 0.000 0.000 0.329 68 Y C -1.221 174.748 175.900 0.115 0.000 1.127 68 Y CA -1.052 57.086 58.100 0.064 0.000 1.037 68 Y CB 1.186 39.668 38.460 0.037 0.000 1.320 68 Y HN -0.104 nan 8.280 nan 0.000 0.446 69 H N 4.174 122.918 119.070 -0.543 0.000 3.046 69 H HA 0.331 4.887 4.556 0.000 0.000 0.361 69 H C 0.119 175.102 175.328 -0.575 0.000 1.235 69 H CA 0.119 55.957 56.048 -0.350 0.000 1.146 69 H CB 2.276 31.925 29.762 -0.188 0.000 1.859 69 H HN 0.680 nan 8.280 nan 0.000 0.548 70 V N 0.413 120.072 119.914 -0.426 0.000 2.626 70 V HA 0.014 4.134 4.120 0.000 0.000 0.252 70 V C 0.332 176.398 176.094 -0.047 0.000 1.067 70 V CA 1.032 63.204 62.300 -0.213 0.000 1.081 70 V CB -0.453 31.296 31.823 -0.124 0.000 0.686 70 V HN 0.405 nan 8.190 nan 0.000 0.468 71 N N 1.969 120.796 118.700 0.212 0.000 2.457 71 N HA 0.354 5.094 4.740 0.000 0.000 0.250 71 N C -1.770 173.723 175.510 -0.029 0.000 0.982 71 N CA -1.878 51.215 53.050 0.073 0.000 0.941 71 N CB 1.536 40.059 38.487 0.061 0.000 1.120 71 N HN 0.211 nan 8.380 nan 0.000 0.505 72 P HA -0.181 nan 4.420 nan 0.000 0.217 72 P C 0.291 177.540 177.300 -0.086 0.000 1.151 72 P CA 1.351 64.401 63.100 -0.082 0.000 0.849 72 P CB 0.524 32.188 31.700 -0.061 0.000 0.787 73 D N -0.298 120.048 120.400 -0.091 0.000 2.264 73 D HA -0.103 4.537 4.640 0.000 0.000 0.208 73 D C 1.825 178.047 176.300 -0.130 0.000 0.966 73 D CA 0.759 54.703 54.000 -0.094 0.000 0.864 73 D CB -0.286 40.464 40.800 -0.084 0.000 0.933 73 D HN 0.305 nan 8.370 nan 0.000 0.499 74 E N 0.303 120.379 120.200 -0.207 0.000 2.358 74 E HA 0.009 4.359 4.350 0.000 0.000 0.195 74 E C 0.959 177.461 176.600 -0.163 0.000 1.010 74 E CA -0.001 56.228 56.400 -0.285 0.000 0.856 74 E CB 0.496 29.773 29.700 -0.704 0.000 0.795 74 E HN 0.396 nan 8.360 nan 0.000 0.504 75 I N 0.908 121.416 120.570 -0.104 0.000 2.598 75 I HA 0.016 4.187 4.170 0.000 0.000 0.284 75 I C 1.455 177.550 176.117 -0.036 0.000 1.140 75 I CA 0.870 62.143 61.300 -0.045 0.000 1.420 75 I CB 0.584 38.563 38.000 -0.036 0.000 1.387 75 I HN 0.193 nan 8.210 nan 0.000 0.553 76 G N 4.768 113.558 108.800 -0.017 0.000 2.213 76 G HA2 -0.222 3.739 3.960 0.000 0.000 0.236 76 G HA3 -0.222 3.739 3.960 0.000 0.000 0.236 76 G C 0.253 175.140 174.900 -0.021 0.000 0.991 76 G CA -0.409 44.682 45.100 -0.014 0.000 0.629 76 G HN 0.549 nan 8.290 nan 0.000 0.517 77 K N 0.669 121.046 120.400 -0.038 0.000 2.095 77 K HA 0.623 4.943 4.320 0.000 0.000 0.252 77 K C 0.234 176.817 176.600 -0.028 0.000 0.977 77 K CA -0.106 56.156 56.287 -0.042 0.000 0.900 77 K CB 1.662 34.119 32.500 -0.072 0.000 1.060 77 K HN 0.134 nan 8.250 nan 0.000 0.449 78 S N 1.380 117.068 115.700 -0.020 0.000 2.580 78 S HA 0.209 4.679 4.470 0.000 0.000 0.274 78 S C 0.021 174.618 174.600 -0.004 0.000 1.329 78 S CA -0.602 57.595 58.200 -0.005 0.000 1.036 78 S CB 0.295 63.495 63.200 -0.000 0.000 0.919 78 S HN 0.406 nan 8.310 nan 0.000 0.515 79 M N 4.368 123.978 119.600 0.016 0.000 2.193 79 M HA 0.193 4.673 4.480 0.000 0.000 0.342 79 M C 0.544 176.860 176.300 0.025 0.000 1.413 79 M CA -0.009 55.307 55.300 0.027 0.000 1.191 79 M CB 0.533 33.164 32.600 0.053 0.000 1.633 79 M HN 0.646 nan 8.290 nan 0.000 0.458 80 E N 2.026 122.234 120.200 0.014 0.000 2.476 80 E HA 0.118 4.468 4.350 0.000 0.000 0.196 80 E C 1.672 178.286 176.600 0.023 0.000 1.029 80 E CA 0.008 56.417 56.400 0.015 0.000 0.896 80 E CB 0.562 30.264 29.700 0.002 0.000 1.012 80 E HN 0.965 nan 8.360 nan 0.000 0.475 81 G N 0.928 109.748 108.800 0.034 0.000 2.470 81 G HA2 -0.116 3.844 3.960 0.000 0.000 0.220 81 G HA3 -0.116 3.844 3.960 0.000 0.000 0.220 81 G C 1.275 176.204 174.900 0.049 0.000 1.121 81 G CA 0.710 45.836 45.100 0.043 0.000 0.766 81 G HN 0.417 nan 8.290 nan 0.000 0.553 82 G N 0.576 109.407 108.800 0.050 0.000 2.176 82 G HA2 -0.286 3.674 3.960 0.000 0.000 0.253 82 G HA3 -0.286 3.674 3.960 0.000 0.000 0.253 82 G C 0.662 175.599 174.900 0.061 0.000 0.979 82 G CA 0.845 45.974 45.100 0.047 0.000 0.641 82 G HN 0.811 nan 8.290 nan 0.000 0.530 83 D N -0.377 120.079 120.400 0.093 0.000 2.501 83 D HA 0.411 5.051 4.640 0.000 0.000 0.226 83 D C 1.193 177.625 176.300 0.221 0.000 1.198 83 D CA 0.515 54.596 54.000 0.135 0.000 0.830 83 D CB -0.011 40.885 40.800 0.159 0.000 1.014 83 D HN 0.153 nan 8.370 nan 0.000 0.496 84 S N -0.029 115.773 115.700 0.169 0.000 2.540 84 S HA 0.039 4.509 4.470 0.000 0.000 0.222 84 S C 0.972 175.676 174.600 0.174 0.000 1.008 84 S CA -0.280 58.040 58.200 0.200 0.000 0.939 84 S CB 0.517 63.794 63.200 0.128 0.000 0.865 84 S HN 0.066 nan 8.310 nan 0.000 0.499 85 D N 2.399 122.864 120.400 0.108 0.000 2.123 85 D HA -0.098 4.542 4.640 0.000 0.000 0.196 85 D C 1.899 178.238 176.300 0.066 0.000 0.992 85 D CA 1.052 55.092 54.000 0.067 0.000 0.833 85 D CB -0.034 40.783 40.800 0.028 0.000 0.954 85 D HN 0.207 nan 8.370 nan 0.000 0.455 86 E N 0.132 120.352 120.200 0.034 0.000 2.204 86 E HA -0.070 4.280 4.350 0.000 0.000 0.194 86 E C 1.944 178.646 176.600 0.170 0.000 0.989 86 E CA 0.768 57.166 56.400 -0.003 0.000 0.824 86 E CB -0.214 29.312 29.700 -0.290 0.000 0.756 86 E HN 0.287 nan 8.360 nan 0.000 0.477 87 A N 0.702 123.720 122.820 0.330 0.000 1.878 87 A HA 0.011 4.331 4.320 0.000 0.000 0.213 87 A C 2.325 179.988 177.584 0.131 0.000 1.192 87 A CA 0.511 52.703 52.037 0.257 0.000 0.619 87 A CB -0.502 18.616 19.000 0.197 0.000 0.837 87 A HN 0.156 nan 8.150 nan 0.000 0.446 88 L N -0.661 120.630 121.223 0.113 0.000 2.093 88 L HA -0.075 4.265 4.340 0.000 0.000 0.208 88 L C 2.258 179.162 176.870 0.057 0.000 1.085 88 L CA 1.086 55.970 54.840 0.073 0.000 0.755 88 L CB -0.287 41.812 42.059 0.067 0.000 0.904 88 L HN 0.377 nan 8.230 nan 0.000 0.435 89 I N -1.083 119.521 120.570 0.056 0.000 2.810 89 I HA -0.058 4.112 4.170 0.000 0.000 0.262 89 I C 1.274 177.413 176.117 0.036 0.000 1.131 89 I CA 0.527 61.850 61.300 0.039 0.000 1.453 89 I CB 0.036 38.054 38.000 0.029 0.000 1.161 89 I HN 0.206 nan 8.210 nan 0.000 0.444 90 N N 0.995 119.722 118.700 0.044 0.000 2.203 90 N HA 0.250 4.990 4.740 0.000 0.000 0.207 90 N C 0.737 176.279 175.510 0.054 0.000 1.130 90 N CA 0.657 53.730 53.050 0.039 0.000 0.861 90 N CB 1.080 39.581 38.487 0.022 0.000 1.005 90 N HN 0.194 nan 8.380 nan 0.000 0.507 91 A N 0.480 123.342 122.820 0.070 0.000 2.832 91 A HA -0.227 4.093 4.320 0.000 0.000 0.280 91 A C 0.067 177.707 177.584 0.094 0.000 1.464 91 A CA 1.044 53.124 52.037 0.072 0.000 0.804 91 A CB -1.633 17.396 19.000 0.047 0.000 1.020 91 A HN 0.073 nan 8.150 nan 0.000 0.563 92 K N 0.408 120.897 120.400 0.148 0.000 2.144 92 K HA 0.618 4.938 4.320 0.000 0.000 0.270 92 K C 0.078 176.851 176.600 0.287 0.000 1.005 92 K CA -0.147 56.264 56.287 0.206 0.000 0.932 92 K CB 1.296 33.919 32.500 0.206 0.000 1.021 92 K HN 0.335 nan 8.250 nan 0.000 0.462 93 S N 1.718 117.546 115.700 0.213 0.000 2.472 93 S HA 0.692 5.162 4.470 0.000 0.000 0.303 93 S C -1.040 173.652 174.600 0.154 0.000 1.099 93 S CA -0.750 57.484 58.200 0.057 0.000 1.077 93 S CB 0.485 63.688 63.200 0.005 0.000 1.031 93 S HN 0.554 nan 8.310 nan 0.000 0.487 94 Y N -1.184 119.127 120.300 0.018 0.000 2.741 94 Y HA 0.678 5.228 4.550 0.000 0.000 0.339 94 Y C -1.503 174.408 175.900 0.020 0.000 1.226 94 Y CA -1.473 56.638 58.100 0.019 0.000 1.072 94 Y CB 0.245 38.720 38.460 0.025 0.000 1.331 94 Y HN 0.268 nan 8.280 nan 0.000 0.453 95 V N 2.627 122.650 119.914 0.181 0.000 2.427 95 V HA 0.740 4.860 4.120 0.000 0.000 0.286 95 V C -0.180 176.055 176.094 0.236 0.000 1.034 95 V CA 0.092 62.459 62.300 0.112 0.000 0.893 95 V CB 1.110 32.973 31.823 0.066 0.000 0.982 95 V HN 0.977 nan 8.190 nan 0.000 0.452 96 S N 3.612 119.428 115.700 0.193 0.000 2.661 96 S HA 0.841 5.311 4.470 0.000 0.000 0.285 96 S C -1.027 173.663 174.600 0.150 0.000 1.138 96 S CA -0.841 57.489 58.200 0.217 0.000 0.855 96 S CB 2.095 65.480 63.200 0.309 0.000 1.136 96 S HN 0.733 nan 8.310 nan 0.000 0.484 97 V N 0.821 120.817 119.914 0.136 0.000 2.638 97 V HA 0.884 5.004 4.120 0.000 0.000 0.306 97 V C -0.926 175.237 176.094 0.115 0.000 1.052 97 V CA -0.425 61.950 62.300 0.124 0.000 0.885 97 V CB 1.682 33.575 31.823 0.116 0.000 0.999 97 V HN 1.090 nan 8.190 nan 0.000 0.424 98 R N 3.981 124.553 120.500 0.119 0.000 2.687 98 R HA 0.353 4.693 4.340 0.000 0.000 0.265 98 R C -1.582 174.778 176.300 0.100 0.000 1.048 98 R CA -0.835 55.326 56.100 0.102 0.000 0.884 98 R CB 1.801 32.162 30.300 0.101 0.000 1.258 98 R HN 0.735 nan 8.270 nan 0.000 0.469 99 K N 1.834 122.279 120.400 0.075 0.000 2.244 99 K HA 0.309 4.629 4.320 0.000 0.000 0.263 99 K C -0.104 176.523 176.600 0.044 0.000 1.103 99 K CA -0.197 56.127 56.287 0.063 0.000 0.966 99 K CB 0.744 33.275 32.500 0.050 0.000 1.429 99 K HN 0.692 nan 8.250 nan 0.000 0.434 100 G N 0.530 109.354 108.800 0.039 0.000 2.509 100 G HA2 -0.020 3.940 3.960 0.000 0.000 0.269 100 G HA3 -0.020 3.940 3.960 0.000 0.000 0.269 100 G C 0.879 175.771 174.900 -0.013 0.000 1.416 100 G CA -0.110 44.994 45.100 0.006 0.000 1.052 100 G HN 0.596 nan 8.290 nan 0.000 0.542 101 S N -1.031 114.646 115.700 -0.037 0.000 2.419 101 S HA -0.090 4.380 4.470 0.000 0.000 0.235 101 S C 1.984 176.566 174.600 -0.029 0.000 1.019 101 S CA 1.191 59.368 58.200 -0.039 0.000 0.982 101 S CB -0.340 62.822 63.200 -0.064 0.000 0.789 101 S HN 0.337 nan 8.310 nan 0.000 0.490 102 L N 1.363 122.554 121.223 -0.053 0.000 2.592 102 L HA 0.402 4.742 4.340 0.000 0.000 0.227 102 L C 1.253 178.141 176.870 0.030 0.000 1.127 102 L CA 0.144 54.966 54.840 -0.030 0.000 0.884 102 L CB -0.835 41.156 42.059 -0.113 0.000 1.065 102 L HN 0.649 nan 8.230 nan 0.000 0.457 103 G N -0.444 108.377 108.800 0.034 0.000 2.555 103 G HA2 -0.189 3.771 3.960 0.000 0.000 0.686 103 G HA3 -0.189 3.771 3.960 0.000 0.000 0.686 103 G C -0.463 174.486 174.900 0.083 0.000 1.275 103 G CA -0.494 44.639 45.100 0.055 0.000 0.871 103 G HN -0.055 nan 8.290 nan 0.000 0.603 104 S N -0.024 115.722 115.700 0.077 0.000 2.555 104 S HA 0.517 4.987 4.470 0.000 0.000 0.293 104 S C 0.763 175.429 174.600 0.111 0.000 1.248 104 S CA 1.005 59.259 58.200 0.090 0.000 1.096 104 S CB -0.646 62.601 63.200 0.078 0.000 0.881 104 S HN 2.134 nan 8.310 nan 0.000 0.498 105 S N 5.119 120.903 115.700 0.140 0.000 2.564 105 S HA 0.602 5.072 4.470 0.000 0.000 0.274 105 S C -0.828 173.858 174.600 0.144 0.000 1.124 105 S CA -1.091 57.204 58.200 0.157 0.000 0.869 105 S CB 0.934 64.296 63.200 0.270 0.000 1.105 105 S HN 0.608 nan 8.310 nan 0.000 0.472 106 L N 1.638 122.932 121.223 0.119 0.000 2.326 106 L HA 0.587 4.927 4.340 0.000 0.000 0.278 106 L C -0.207 176.717 176.870 0.089 0.000 1.092 106 L CA -0.544 54.358 54.840 0.104 0.000 0.810 106 L CB 1.065 43.170 42.059 0.075 0.000 1.153 106 L HN 0.710 nan 8.230 nan 0.000 0.439 107 R N 1.638 122.187 120.500 0.080 0.000 2.686 107 R HA 0.570 4.910 4.340 0.000 0.000 0.286 107 R C -0.284 176.011 176.300 -0.008 0.000 0.969 107 R CA -0.526 55.599 56.100 0.041 0.000 0.898 107 R CB 1.890 32.243 30.300 0.089 0.000 1.183 107 R HN 0.660 nan 8.270 nan 0.000 0.456 108 G N 2.205 110.977 108.800 -0.048 0.000 2.368 108 G HA2 0.470 4.430 3.960 0.000 0.000 0.320 108 G HA3 0.470 4.430 3.960 0.000 0.000 0.320 108 G C -0.813 173.987 174.900 -0.167 0.000 1.158 108 G CA -0.567 44.471 45.100 -0.103 0.000 0.912 108 G HN 0.267 nan 8.290 nan 0.000 0.456 109 K N 1.048 121.242 120.400 -0.344 0.000 2.316 109 K HA 0.707 5.027 4.320 0.000 0.000 0.251 109 K C -1.044 175.331 176.600 -0.374 0.000 0.934 109 K CA -0.790 55.259 56.287 -0.396 0.000 0.802 109 K CB 2.378 34.479 32.500 -0.664 0.000 1.171 109 K HN 0.459 nan 8.250 nan 0.000 0.426 110 S N 2.101 117.686 115.700 -0.191 0.000 2.533 110 S HA 0.514 4.984 4.470 0.000 0.000 0.271 110 S C -2.892 171.681 174.600 -0.044 0.000 1.143 110 S CA -1.281 56.855 58.200 -0.107 0.000 0.891 110 S CB 1.694 64.849 63.200 -0.074 0.000 1.105 110 S HN 0.326 nan 8.310 nan 0.000 0.468 111 P HA 0.367 nan 4.420 nan 0.000 0.276 111 P C -0.844 176.460 177.300 0.007 0.000 1.244 111 P CA -0.583 62.526 63.100 0.015 0.000 0.801 111 P CB 0.428 32.150 31.700 0.035 0.000 1.006 112 I N 2.145 122.722 120.570 0.010 0.000 2.353 112 I HA 0.313 4.483 4.170 0.000 0.000 0.293 112 I C 0.682 176.806 176.117 0.011 0.000 0.992 112 I CA -0.201 61.103 61.300 0.006 0.000 1.268 112 I CB 0.685 38.689 38.000 0.007 0.000 1.387 112 I HN 0.381 nan 8.210 nan 0.000 0.478 113 Q N 3.461 123.266 119.800 0.009 0.000 2.394 113 Q HA 0.307 4.647 4.340 0.000 0.000 0.273 113 Q C -0.786 175.218 176.000 0.008 0.000 1.089 113 Q CA -0.935 54.875 55.803 0.011 0.000 0.812 113 Q CB 2.742 31.488 28.738 0.012 0.000 1.353 113 Q HN 0.645 nan 8.270 nan 0.000 0.438 114 D N 0.328 120.733 120.400 0.009 0.000 2.414 114 D HA 0.186 4.826 4.640 0.000 0.000 0.259 114 D C 0.636 176.940 176.300 0.006 0.000 1.269 114 D CA -0.188 53.816 54.000 0.007 0.000 1.028 114 D CB 0.402 41.206 40.800 0.007 0.000 1.093 114 D HN 0.526 nan 8.370 nan 0.000 0.545 115 A N -0.872 121.951 122.820 0.005 0.000 2.019 115 A HA -0.099 4.221 4.320 0.000 0.000 0.219 115 A C 1.904 179.492 177.584 0.006 0.000 1.164 115 A CA 1.696 53.736 52.037 0.004 0.000 0.644 115 A CB -1.078 17.924 19.000 0.003 0.000 0.805 115 A HN 0.641 nan 8.150 nan 0.000 0.449 116 T N -1.320 113.238 114.554 0.007 0.000 3.129 116 T HA 0.369 4.720 4.350 0.000 0.000 0.251 116 T C 1.432 176.137 174.700 0.009 0.000 1.117 116 T CA 0.981 63.085 62.100 0.007 0.000 1.034 116 T CB 0.139 69.012 68.868 0.007 0.000 0.968 116 T HN 1.384 nan 8.240 nan 0.000 0.526 117 G N 1.890 110.696 108.800 0.010 0.000 2.176 117 G HA2 -0.251 3.709 3.960 0.000 0.000 0.232 117 G HA3 -0.251 3.709 3.960 0.000 0.000 0.232 117 G C 0.130 175.038 174.900 0.014 0.000 0.986 117 G CA -0.019 45.088 45.100 0.012 0.000 0.643 117 G HN 0.572 nan 8.290 nan 0.000 0.522 118 K N 1.112 121.520 120.400 0.013 0.000 2.412 118 K HA 0.429 4.749 4.320 0.000 0.000 0.281 118 K C 0.687 177.297 176.600 0.017 0.000 1.027 118 K CA -0.352 55.944 56.287 0.015 0.000 0.989 118 K CB 0.551 33.059 32.500 0.013 0.000 0.935 118 K HN 0.039 nan 8.250 nan 0.000 0.475 119 V N 7.278 127.204 119.914 0.021 0.000 2.508 119 V HA 0.020 4.140 4.120 0.000 0.000 0.281 119 V C 1.068 177.175 176.094 0.022 0.000 1.041 119 V CA 0.158 62.472 62.300 0.024 0.000 1.016 119 V CB 0.536 32.378 31.823 0.031 0.000 0.984 119 V HN 0.787 nan 8.190 nan 0.000 0.478 120 I N 1.660 122.242 120.570 0.020 0.000 4.154 120 I HA 0.750 4.920 4.170 0.000 0.000 0.334 120 I C 0.648 176.779 176.117 0.023 0.000 1.371 120 I CA 0.183 61.495 61.300 0.020 0.000 1.110 120 I CB 0.533 38.542 38.000 0.016 0.000 1.085 120 I HN 0.669 nan 8.210 nan 0.000 0.398 121 G N 1.460 110.275 108.800 0.026 0.000 2.325 121 G HA2 0.473 4.434 3.960 0.000 0.000 0.295 121 G HA3 0.473 4.434 3.960 0.000 0.000 0.295 121 G C -2.131 172.787 174.900 0.030 0.000 1.274 121 G CA -0.379 44.739 45.100 0.030 0.000 0.857 121 G HN 0.170 nan 8.290 nan 0.000 0.499 122 I N -0.748 119.842 120.570 0.032 0.000 2.841 122 I HA 0.681 4.851 4.170 0.000 0.000 0.298 122 I C -1.357 174.772 176.117 0.022 0.000 1.304 122 I CA -1.037 60.279 61.300 0.026 0.000 1.019 122 I CB 2.217 40.241 38.000 0.040 0.000 1.282 122 I HN 0.475 nan 8.210 nan 0.000 0.432 123 V N 4.962 124.875 119.914 -0.001 0.000 2.540 123 V HA 0.557 4.677 4.120 0.000 0.000 0.302 123 V C -0.409 175.677 176.094 -0.014 0.000 1.035 123 V CA -0.470 61.829 62.300 -0.002 0.000 0.873 123 V CB 1.797 33.605 31.823 -0.025 0.000 0.992 123 V HN 0.700 nan 8.190 nan 0.000 0.428 124 S N 3.778 119.492 115.700 0.024 0.000 2.605 124 S HA 0.720 5.190 4.470 0.000 0.000 0.308 124 S C -1.069 173.539 174.600 0.013 0.000 1.113 124 S CA -0.434 57.783 58.200 0.029 0.000 1.049 124 S CB 1.455 64.725 63.200 0.118 0.000 1.001 124 S HN 0.467 nan 8.310 nan 0.000 0.480 125 V N 4.535 124.405 119.914 -0.074 0.000 2.384 125 V HA 0.792 4.912 4.120 0.000 0.000 0.287 125 V C 0.803 176.706 176.094 -0.319 0.000 1.020 125 V CA -0.284 61.905 62.300 -0.186 0.000 0.850 125 V CB 1.328 33.085 31.823 -0.111 0.000 0.987 125 V HN 0.964 nan 8.190 nan 0.000 0.436 126 G N 3.272 111.567 108.800 -0.843 0.000 2.524 126 G HA2 0.674 4.634 3.960 0.000 0.000 0.310 126 G HA3 0.674 4.634 3.960 0.000 0.000 0.310 126 G C -1.962 172.431 174.900 -0.844 0.000 1.279 126 G CA -0.434 44.083 45.100 -0.971 0.000 0.974 126 G HN 0.448 nan 8.290 nan 0.000 0.484 127 Y N 0.735 120.818 120.300 -0.363 0.000 2.326 127 Y HA 0.382 4.932 4.550 0.000 0.000 0.329 127 Y C 0.883 176.724 175.900 -0.098 0.000 0.973 127 Y CA -0.880 57.095 58.100 -0.209 0.000 1.162 127 Y CB 2.019 40.380 38.460 -0.165 0.000 1.147 127 Y HN 0.634 nan 8.280 nan 0.000 0.456 128 T N 0.782 115.375 114.554 0.066 0.000 2.799 128 T HA 0.215 4.565 4.350 0.000 0.000 0.296 128 T C 1.337 176.055 174.700 0.030 0.000 0.947 128 T CA -0.256 61.893 62.100 0.082 0.000 1.141 128 T CB 0.447 69.363 68.868 0.079 0.000 0.891 128 T HN 0.662 nan 8.240 nan 0.000 0.533 129 I N 1.729 122.308 120.570 0.015 0.000 2.226 129 I HA -0.145 4.025 4.170 0.000 0.000 0.245 129 I C 2.839 178.939 176.117 -0.027 0.000 1.100 129 I CA 1.471 62.734 61.300 -0.061 0.000 1.374 129 I CB -0.299 37.680 38.000 -0.035 0.000 1.057 129 I HN 0.801 nan 8.210 nan 0.000 0.413 130 E N 1.487 121.702 120.200 0.024 0.000 2.265 130 E HA -0.254 4.096 4.350 0.000 0.000 0.196 130 E C 1.680 178.291 176.600 0.018 0.000 0.996 130 E CA 1.360 57.790 56.400 0.050 0.000 0.832 130 E CB -0.038 29.692 29.700 0.050 0.000 0.756 130 E HN 0.612 nan 8.360 nan 0.000 0.491 131 Q N 0.263 120.051 119.800 -0.021 0.000 2.360 131 Q HA 0.228 4.568 4.340 0.000 0.000 0.202 131 Q C 0.443 176.364 176.000 -0.132 0.000 0.915 131 Q CA -0.272 55.499 55.803 -0.052 0.000 0.943 131 Q CB 0.417 29.140 28.738 -0.026 0.000 1.064 131 Q HN 0.246 nan 8.270 nan 0.000 0.511 132 L N 1.395 122.490 121.223 -0.213 0.000 2.483 132 L HA 0.019 4.359 4.340 0.000 0.000 0.276 132 L C 0.404 176.923 176.870 -0.585 0.000 1.213 132 L CA -0.053 54.580 54.840 -0.346 0.000 0.843 132 L CB 0.310 42.126 42.059 -0.404 0.000 1.107 132 L HN 0.022 nan 8.230 nan 0.000 0.487 133 E N 2.450 122.382 120.200 -0.447 0.000 2.044 133 E HA 0.135 4.486 4.350 0.000 0.000 0.282 133 E C -0.467 175.799 176.600 -0.557 0.000 1.031 133 E CA -0.318 55.831 56.400 -0.418 0.000 0.824 133 E CB 0.220 29.765 29.700 -0.258 0.000 1.076 133 E HN 0.230 nan 8.360 nan 0.000 0.395 134 H N 3.287 122.229 119.070 -0.212 0.000 2.757 134 H HA 0.126 4.682 4.556 0.000 0.000 0.370 134 H C 0.377 175.503 175.328 -0.337 0.000 1.172 134 H CA 0.354 56.272 56.048 -0.217 0.000 1.426 134 H CB 0.533 30.258 29.762 -0.061 0.000 1.438 134 H HN 0.591 nan 8.280 nan 0.000 0.612 135 H N 0.000 119.164 119.070 0.156 0.000 2.539 135 H HA 0.000 4.556 4.556 0.000 0.000 0.296 135 H CA 0.000 56.100 56.048 0.086 0.000 1.023 135 H CB 0.000 29.800 29.762 0.064 0.000 1.292 135 H HN 0.000 nan 8.280 nan 0.000 0.496