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 2qgr_1_A DATA FIRST_RESID 41 DATA SEQUENCE DETPASYNLA VRRAAPAVVN VYNRGXXXXX XXXXXXXXXG SGVIMDQRGY DATA SEQUENCE IITNKHVIND ADQIIVALQD GRVFEALLVG SDSLTDLAVL KINATGGLPT DATA SEQUENCE IPINARRVPH IGDVVLAIGN XXXXGQTITQ GIISATGXXX XXXXXXXXFL DATA SEQUENCE QTDASINHGN SGGALVNSLG ELMGINTLXX XXXXXXXXXX GIGFAIPFQL DATA SEQUENCE ATKIMDKLIR 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 41 D HA 0.000 nan 4.640 nan 0.000 0.175 41 D C 0.000 176.294 176.300 -0.010 0.000 2.045 41 D CA 0.000 53.995 54.000 -0.009 0.000 0.868 41 D CB 0.000 40.795 40.800 -0.009 0.000 0.688 42 E N 0.356 120.548 120.200 -0.012 0.000 2.819 42 E HA 0.664 5.003 4.350 -0.018 0.000 0.241 42 E C -0.704 175.885 176.600 -0.019 0.000 0.987 42 E CA -0.565 55.826 56.400 -0.015 0.000 1.024 42 E CB 0.520 30.211 29.700 -0.015 0.000 1.448 42 E HN -0.029 nan 8.360 nan 0.000 0.484 43 T N 2.501 117.041 114.554 -0.023 0.000 2.743 43 T HA 0.345 4.684 4.350 -0.018 0.000 0.292 43 T C -2.258 172.419 174.700 -0.039 0.000 0.972 43 T CA -1.100 60.982 62.100 -0.030 0.000 0.967 43 T CB 0.778 69.627 68.868 -0.031 0.000 0.926 43 T HN 0.273 nan 8.240 nan 0.000 0.459 44 P HA 0.428 nan 4.420 nan 0.000 0.276 44 P C -0.550 176.701 177.300 -0.082 0.000 1.235 44 P CA -0.610 62.459 63.100 -0.052 0.000 0.772 44 P CB 0.395 32.069 31.700 -0.043 0.000 0.871 45 A N 2.412 125.172 122.820 -0.100 0.000 2.566 45 A HA 0.400 4.710 4.320 -0.018 0.000 0.245 45 A C 0.545 177.991 177.584 -0.230 0.000 1.056 45 A CA 0.631 52.567 52.037 -0.168 0.000 0.757 45 A CB -0.526 18.380 19.000 -0.156 0.000 0.979 45 A HN 0.526 nan 8.150 nan 0.000 0.508 46 S N 1.479 116.981 115.700 -0.329 0.000 2.565 46 S HA 0.601 5.061 4.470 -0.018 0.000 0.269 46 S C -0.835 173.501 174.600 -0.440 0.000 1.153 46 S CA -0.508 57.501 58.200 -0.318 0.000 0.835 46 S CB 0.691 63.813 63.200 -0.131 0.000 1.122 46 S HN 0.555 nan 8.310 nan 0.000 0.462 47 Y N 2.253 122.550 120.300 -0.005 0.000 2.696 47 Y HA 0.390 4.930 4.550 -0.017 0.000 0.260 47 Y C 1.908 177.803 175.900 -0.007 0.000 1.165 47 Y CA -0.381 57.715 58.100 -0.007 0.000 1.189 47 Y CB 0.068 38.523 38.460 -0.008 0.000 1.180 47 Y HN 0.763 nan 8.280 nan 0.000 0.538 48 N N 0.731 119.477 118.700 0.078 0.000 2.205 48 N HA -0.209 4.520 4.740 -0.018 0.000 0.186 48 N C 1.942 177.480 175.510 0.047 0.000 1.015 48 N CA 0.855 53.935 53.050 0.051 0.000 0.862 48 N CB 0.064 38.562 38.487 0.019 0.000 0.986 48 N HN 0.424 nan 8.380 nan 0.000 0.429 49 L N 1.595 122.847 121.223 0.047 0.000 2.013 49 L HA -0.148 4.182 4.340 -0.018 0.000 0.212 49 L C 2.345 179.238 176.870 0.038 0.000 1.073 49 L CA 2.092 56.954 54.840 0.037 0.000 0.753 49 L CB -0.862 41.220 42.059 0.038 0.000 0.890 49 L HN 0.187 nan 8.230 nan 0.000 0.432 50 A N -1.677 121.178 122.820 0.058 0.000 2.067 50 A HA -0.080 4.230 4.320 -0.018 0.000 0.219 50 A C 2.191 179.788 177.584 0.021 0.000 1.158 50 A CA 1.619 53.676 52.037 0.032 0.000 0.661 50 A CB -0.833 18.185 19.000 0.030 0.000 0.801 50 A HN 0.346 nan 8.150 nan 0.000 0.452 51 V N 0.087 120.022 119.914 0.034 0.000 2.255 51 V HA -0.195 3.914 4.120 -0.018 0.000 0.243 51 V C 2.325 178.429 176.094 0.017 0.000 1.038 51 V CA 1.938 64.253 62.300 0.025 0.000 1.008 51 V CB -0.730 31.114 31.823 0.034 0.000 0.645 51 V HN 0.536 nan 8.190 nan 0.000 0.449 52 R N -0.202 120.309 120.500 0.018 0.000 2.357 52 R HA -0.038 4.291 4.340 -0.018 0.000 0.202 52 R C 2.173 178.478 176.300 0.009 0.000 1.047 52 R CA 0.637 56.745 56.100 0.013 0.000 1.034 52 R CB -0.196 30.111 30.300 0.013 0.000 0.875 52 R HN 0.408 nan 8.270 nan 0.000 0.473 53 R N -0.499 120.005 120.500 0.006 0.000 2.279 53 R HA 0.150 4.479 4.340 -0.018 0.000 0.195 53 R C 1.242 177.537 176.300 -0.007 0.000 0.905 53 R CA 0.680 56.780 56.100 -0.001 0.000 1.044 53 R CB 0.512 30.810 30.300 -0.003 0.000 1.056 53 R HN 0.160 nan 8.270 nan 0.000 0.535 54 A N -0.372 122.444 122.820 -0.007 0.000 2.009 54 A HA 0.356 4.665 4.320 -0.018 0.000 0.197 54 A C 1.911 179.492 177.584 -0.006 0.000 1.471 54 A CA 0.484 52.513 52.037 -0.013 0.000 0.973 54 A CB -0.109 18.877 19.000 -0.024 0.000 1.020 54 A HN 0.255 nan 8.150 nan 0.000 0.476 55 A N 1.205 124.026 122.820 0.001 0.000 1.917 55 A HA -0.064 4.245 4.320 -0.018 0.000 0.219 55 A C 0.025 177.615 177.584 0.011 0.000 1.182 55 A CA 2.231 54.272 52.037 0.007 0.000 0.633 55 A CB -1.724 17.283 19.000 0.012 0.000 0.819 55 A HN 0.411 nan 8.150 nan 0.000 0.448 56 P HA -0.133 nan 4.420 nan 0.000 0.217 56 P C 1.481 178.791 177.300 0.016 0.000 1.148 56 P CA 1.894 65.004 63.100 0.018 0.000 0.828 56 P CB -0.090 31.619 31.700 0.015 0.000 0.783 57 A N -1.204 121.620 122.820 0.007 0.000 2.119 57 A HA 0.056 4.366 4.320 -0.018 0.000 0.216 57 A C 0.935 178.520 177.584 0.002 0.000 1.152 57 A CA 0.449 52.487 52.037 0.002 0.000 0.708 57 A CB -0.743 18.254 19.000 -0.005 0.000 0.805 57 A HN 0.032 nan 8.150 nan 0.000 0.460 58 V N 1.366 121.282 119.914 0.004 0.000 2.498 58 V HA 0.410 4.519 4.120 -0.018 0.000 0.279 58 V C 0.383 176.483 176.094 0.010 0.000 1.048 58 V CA -0.171 62.130 62.300 0.002 0.000 0.967 58 V CB 0.822 32.644 31.823 -0.002 0.000 0.988 58 V HN 0.382 nan 8.190 nan 0.000 0.473 59 V N 2.353 122.269 119.914 0.003 0.000 3.158 59 V HA 0.749 4.859 4.120 -0.018 0.000 0.315 59 V C -0.570 175.509 176.094 -0.024 0.000 1.148 59 V CA -1.077 61.232 62.300 0.015 0.000 1.042 59 V CB 2.480 34.320 31.823 0.029 0.000 1.101 59 V HN 0.735 nan 8.190 nan 0.000 0.448 60 N N 0.324 119.006 118.700 -0.030 0.000 2.362 60 N HA 0.670 5.399 4.740 -0.018 0.000 0.298 60 N C -1.008 174.263 175.510 -0.398 0.000 1.048 60 N CA -0.279 52.647 53.050 -0.207 0.000 0.858 60 N CB 2.098 40.497 38.487 -0.146 0.000 1.218 60 N HN 0.648 nan 8.380 nan 0.000 0.488 61 V N 2.456 122.041 119.914 -0.548 0.000 2.547 61 V HA 0.525 4.634 4.120 -0.018 0.000 0.299 61 V C -0.839 174.851 176.094 -0.674 0.000 1.040 61 V CA -0.432 61.612 62.300 -0.426 0.000 0.913 61 V CB 0.544 32.243 31.823 -0.207 0.000 0.992 61 V HN 0.543 nan 8.190 nan 0.000 0.449 62 Y N 1.653 121.963 120.300 0.016 0.000 2.669 62 Y HA 0.574 5.114 4.550 -0.017 0.000 0.335 62 Y C -0.057 175.850 175.900 0.012 0.000 1.116 62 Y CA -1.267 56.842 58.100 0.014 0.000 1.081 62 Y CB 1.731 40.200 38.460 0.015 0.000 1.297 62 Y HN 0.592 nan 8.280 nan 0.000 0.484 63 N N 0.921 119.741 118.700 0.199 0.000 2.519 63 N HA 0.217 4.947 4.740 -0.018 0.000 0.286 63 N C -1.656 173.903 175.510 0.082 0.000 1.079 63 N CA -0.795 52.319 53.050 0.107 0.000 0.878 63 N CB 1.220 39.750 38.487 0.071 0.000 1.375 63 N HN 0.655 nan 8.380 nan 0.000 0.514 64 R N 3.635 124.172 120.500 0.061 0.000 2.235 64 R HA 0.448 4.778 4.340 -0.018 0.000 0.338 64 R C 0.576 176.891 176.300 0.025 0.000 1.087 64 R CA 0.217 56.337 56.100 0.034 0.000 0.948 64 R CB -0.482 29.832 30.300 0.024 0.000 1.099 64 R HN 0.805 nan 8.270 nan 0.000 0.483 81 S N -1.671 113.965 115.700 -0.107 0.000 2.704 81 S HA 0.968 5.427 4.470 -0.018 0.000 0.305 81 S C 0.227 174.779 174.600 -0.080 0.000 1.107 81 S CA -0.025 58.121 58.200 -0.090 0.000 0.993 81 S CB 1.873 65.044 63.200 -0.049 0.000 1.110 81 S HN 1.652 nan 8.310 nan 0.000 0.534 82 G N -0.328 108.437 108.800 -0.059 0.000 2.677 82 G HA2 0.603 4.552 3.960 -0.018 0.000 0.291 82 G HA3 0.603 4.552 3.960 -0.018 0.000 0.291 82 G C -2.059 172.828 174.900 -0.022 0.000 1.435 82 G CA -0.474 44.602 45.100 -0.041 0.000 0.826 82 G HN 0.633 nan 8.290 nan 0.000 0.491 83 V N 1.039 120.946 119.914 -0.012 0.000 2.577 83 V HA 0.387 4.497 4.120 -0.018 0.000 0.303 83 V C -0.042 176.053 176.094 0.001 0.000 1.042 83 V CA -0.602 61.695 62.300 -0.004 0.000 0.872 83 V CB 1.724 33.548 31.823 0.001 0.000 0.998 83 V HN 0.691 nan 8.190 nan 0.000 0.423 84 I N 5.917 126.484 120.570 -0.005 0.000 2.421 84 I HA 0.075 4.235 4.170 -0.018 0.000 0.291 84 I C 1.137 177.259 176.117 0.008 0.000 1.089 84 I CA -0.086 61.209 61.300 -0.008 0.000 1.354 84 I CB 0.950 38.934 38.000 -0.026 0.000 1.413 84 I HN 0.637 nan 8.210 nan 0.000 0.513 85 M N 4.179 123.799 119.600 0.032 0.000 2.155 85 M HA 0.039 4.508 4.480 -0.018 0.000 0.258 85 M C 0.509 176.836 176.300 0.043 0.000 1.092 85 M CA 1.405 56.731 55.300 0.044 0.000 1.153 85 M CB -1.028 31.612 32.600 0.067 0.000 1.316 85 M HN 0.575 nan 8.290 nan 0.000 0.431 86 D N -1.394 119.047 120.400 0.068 0.000 2.533 86 D HA 0.210 4.839 4.640 -0.018 0.000 0.247 86 D C 0.596 176.914 176.300 0.030 0.000 1.056 86 D CA -0.558 53.478 54.000 0.059 0.000 1.054 86 D CB 0.675 41.531 40.800 0.095 0.000 1.400 86 D HN -0.080 nan 8.370 nan 0.000 0.533 87 Q N -0.306 119.504 119.800 0.017 0.000 2.226 87 Q HA -0.049 4.280 4.340 -0.018 0.000 0.204 87 Q C 1.738 177.715 176.000 -0.040 0.000 0.975 87 Q CA 0.953 56.748 55.803 -0.014 0.000 0.866 87 Q CB -0.125 28.610 28.738 -0.005 0.000 0.915 87 Q HN 0.509 nan 8.270 nan 0.000 0.440 88 R N -0.742 119.755 120.500 -0.005 0.000 2.159 88 R HA -0.110 4.219 4.340 -0.018 0.000 0.237 88 R C 1.189 177.329 176.300 -0.267 0.000 1.131 88 R CA 0.936 56.995 56.100 -0.069 0.000 0.982 88 R CB -0.036 30.324 30.300 0.101 0.000 0.868 88 R HN 0.378 nan 8.270 nan 0.000 0.453 89 G N -0.734 107.927 108.800 -0.231 0.000 2.141 89 G HA2 -0.236 3.713 3.960 -0.018 0.000 0.164 89 G HA3 -0.236 3.713 3.960 -0.018 0.000 0.164 89 G C -0.479 174.218 174.900 -0.339 0.000 1.009 89 G CA -0.662 44.255 45.100 -0.304 0.000 0.677 89 G HN 0.249 nan 8.290 nan 0.000 0.508 90 Y N -0.147 120.118 120.300 -0.059 0.000 2.316 90 Y HA 0.674 5.216 4.550 -0.013 0.000 0.331 90 Y C 1.077 176.951 175.900 -0.043 0.000 1.083 90 Y CA -0.560 57.514 58.100 -0.044 0.000 1.206 90 Y CB 1.041 39.485 38.460 -0.028 0.000 1.195 90 Y HN 0.124 nan 8.280 nan 0.000 0.497 91 I N 5.099 125.734 120.570 0.110 0.000 2.447 91 I HA 0.321 4.480 4.170 -0.018 0.000 0.287 91 I C -0.704 175.439 176.117 0.044 0.000 1.023 91 I CA -0.619 60.708 61.300 0.045 0.000 1.083 91 I CB 1.586 39.585 38.000 -0.003 0.000 1.245 91 I HN 0.463 nan 8.210 nan 0.000 0.434 92 I N 5.234 125.823 120.570 0.031 0.000 2.395 92 I HA 0.305 4.465 4.170 -0.018 0.000 0.289 92 I C 0.505 176.621 176.117 -0.003 0.000 1.023 92 I CA 0.378 61.688 61.300 0.018 0.000 1.350 92 I CB 1.593 39.606 38.000 0.022 0.000 1.409 92 I HN 0.618 nan 8.210 nan 0.000 0.507 93 T N 4.718 119.263 114.554 -0.016 0.000 2.590 93 T HA 0.403 4.742 4.350 -0.018 0.000 0.282 93 T C -0.842 173.823 174.700 -0.058 0.000 0.989 93 T CA -0.641 61.431 62.100 -0.046 0.000 1.091 93 T CB 1.355 70.184 68.868 -0.066 0.000 1.460 93 T HN 0.471 nan 8.240 nan 0.000 0.499 94 N N 0.943 119.569 118.700 -0.124 0.000 2.430 94 N HA 0.468 5.197 4.740 -0.018 0.000 0.298 94 N C 0.706 176.103 175.510 -0.188 0.000 1.130 94 N CA -0.661 52.294 53.050 -0.158 0.000 0.894 94 N CB 1.670 39.987 38.487 -0.284 0.000 1.209 94 N HN 0.485 nan 8.380 nan 0.000 0.503 95 K N 0.267 120.621 120.400 -0.076 0.000 2.025 95 K HA -0.127 4.182 4.320 -0.018 0.000 0.207 95 K C 1.492 178.064 176.600 -0.046 0.000 1.049 95 K CA 1.104 57.373 56.287 -0.028 0.000 0.933 95 K CB -0.224 32.301 32.500 0.043 0.000 0.714 95 K HN 0.638 nan 8.250 nan 0.000 0.438 96 H N -0.177 118.902 119.070 0.015 0.000 2.543 96 H HA -0.027 4.518 4.556 -0.019 0.000 0.286 96 H C 1.566 176.908 175.328 0.023 0.000 1.037 96 H CA 0.781 56.842 56.048 0.022 0.000 1.250 96 H CB -0.333 29.447 29.762 0.030 0.000 1.373 96 H HN -0.051 nan 8.280 nan 0.000 0.580 97 V N 1.851 121.526 119.914 -0.399 0.000 2.878 97 V HA -0.096 4.013 4.120 -0.018 0.000 0.250 97 V C 2.540 178.573 176.094 -0.102 0.000 1.075 97 V CA 1.329 63.479 62.300 -0.249 0.000 1.096 97 V CB -0.285 31.353 31.823 -0.309 0.000 0.724 97 V HN 0.589 nan 8.190 nan 0.000 0.467 98 I N -3.492 117.030 120.570 -0.079 0.000 4.139 98 I HA 0.342 4.502 4.170 -0.018 0.000 0.335 98 I C 0.360 176.475 176.117 -0.004 0.000 1.327 98 I CA -0.235 61.046 61.300 -0.032 0.000 1.112 98 I CB -0.096 37.886 38.000 -0.029 0.000 1.058 98 I HN 0.049 nan 8.210 nan 0.000 0.396 99 N N 3.715 122.419 118.700 0.007 0.000 2.365 99 N HA -0.064 4.665 4.740 -0.018 0.000 0.265 99 N C -0.219 175.305 175.510 0.024 0.000 1.288 99 N CA 0.985 54.050 53.050 0.024 0.000 0.869 99 N CB -0.117 38.397 38.487 0.045 0.000 1.071 99 N HN 0.269 nan 8.380 nan 0.000 0.480 100 D N -0.739 119.673 120.400 0.021 0.000 2.718 100 D HA -0.178 4.451 4.640 -0.018 0.000 0.242 100 D C -0.672 175.641 176.300 0.021 0.000 1.123 100 D CA 0.580 54.592 54.000 0.021 0.000 0.690 100 D CB -1.016 39.797 40.800 0.022 0.000 1.059 100 D HN 0.585 nan 8.370 nan 0.000 0.429 101 A N 0.625 123.456 122.820 0.019 0.000 2.276 101 A HA 0.367 4.677 4.320 -0.018 0.000 0.300 101 A C 1.146 178.743 177.584 0.022 0.000 1.235 101 A CA -0.506 51.543 52.037 0.021 0.000 0.867 101 A CB 0.797 19.807 19.000 0.017 0.000 1.137 101 A HN -0.031 nan 8.150 nan 0.000 0.527 102 D N 1.142 121.557 120.400 0.025 0.000 2.103 102 D HA -0.017 4.612 4.640 -0.018 0.000 0.199 102 D C 0.204 176.520 176.300 0.026 0.000 0.978 102 D CA 1.545 55.559 54.000 0.023 0.000 0.829 102 D CB 0.209 41.023 40.800 0.023 0.000 0.981 102 D HN 0.727 nan 8.370 nan 0.000 0.464 103 Q N -0.069 119.751 119.800 0.033 0.000 2.280 103 Q HA 0.397 4.726 4.340 -0.018 0.000 0.259 103 Q C -0.993 175.038 176.000 0.051 0.000 0.964 103 Q CA -0.243 55.582 55.803 0.038 0.000 0.844 103 Q CB 2.756 31.515 28.738 0.035 0.000 1.334 103 Q HN 0.032 nan 8.270 nan 0.000 0.423 104 I N 3.451 124.050 120.570 0.048 0.000 2.395 104 I HA 0.324 4.484 4.170 -0.018 0.000 0.289 104 I C -0.240 175.926 176.117 0.081 0.000 1.023 104 I CA -0.370 60.963 61.300 0.055 0.000 1.350 104 I CB 0.527 38.548 38.000 0.034 0.000 1.409 104 I HN 0.379 nan 8.210 nan 0.000 0.507 105 I N 6.903 127.544 120.570 0.119 0.000 2.545 105 I HA 0.427 4.586 4.170 -0.018 0.000 0.292 105 I C -0.265 175.971 176.117 0.198 0.000 1.040 105 I CA -0.742 60.660 61.300 0.170 0.000 1.068 105 I CB 2.038 40.161 38.000 0.205 0.000 1.251 105 I HN 0.152 nan 8.210 nan 0.000 0.424 106 V N 4.486 124.524 119.914 0.206 0.000 2.495 106 V HA 0.778 4.888 4.120 -0.018 0.000 0.298 106 V C 0.010 176.262 176.094 0.263 0.000 1.031 106 V CA -0.583 61.833 62.300 0.193 0.000 0.871 106 V CB 1.885 33.794 31.823 0.142 0.000 0.988 106 V HN 0.880 nan 8.190 nan 0.000 0.432 107 A N 5.668 128.635 122.820 0.246 0.000 2.332 107 A HA 0.829 5.138 4.320 -0.018 0.000 0.300 107 A C -0.992 176.697 177.584 0.175 0.000 1.153 107 A CA -0.425 51.755 52.037 0.237 0.000 0.764 107 A CB 0.752 19.947 19.000 0.325 0.000 1.174 107 A HN 0.650 nan 8.150 nan 0.000 0.467 108 L N 1.098 122.424 121.223 0.172 0.000 2.456 108 L HA 0.285 4.615 4.340 -0.018 0.000 0.257 108 L C 1.629 178.555 176.870 0.094 0.000 1.162 108 L CA 0.094 55.012 54.840 0.129 0.000 0.808 108 L CB 0.457 42.610 42.059 0.157 0.000 1.136 108 L HN 0.715 nan 8.230 nan 0.000 0.466 109 Q N 0.524 120.366 119.800 0.070 0.000 2.369 109 Q HA -0.115 4.214 4.340 -0.018 0.000 0.206 109 Q C 1.024 177.051 176.000 0.046 0.000 0.963 109 Q CA 0.902 56.737 55.803 0.054 0.000 0.894 109 Q CB -0.204 28.558 28.738 0.041 0.000 0.965 109 Q HN 0.817 nan 8.270 nan 0.000 0.475 110 D N -1.286 119.145 120.400 0.052 0.000 2.347 110 D HA 0.046 4.676 4.640 -0.018 0.000 0.213 110 D C 1.230 177.549 176.300 0.032 0.000 0.985 110 D CA 1.008 55.033 54.000 0.041 0.000 0.879 110 D CB 0.067 40.896 40.800 0.047 0.000 0.919 110 D HN 0.236 nan 8.370 nan 0.000 0.526 111 G N -0.318 108.504 108.800 0.036 0.000 2.253 111 G HA2 -0.250 3.699 3.960 -0.018 0.000 0.209 111 G HA3 -0.250 3.699 3.960 -0.018 0.000 0.209 111 G C 0.306 175.201 174.900 -0.007 0.000 0.997 111 G CA -0.323 44.785 45.100 0.013 0.000 0.640 111 G HN 0.358 nan 8.290 nan 0.000 0.496 112 R N 0.241 120.748 120.500 0.011 0.000 2.623 112 R HA 0.460 4.789 4.340 -0.018 0.000 0.271 112 R C -0.271 175.974 176.300 -0.091 0.000 1.043 112 R CA 0.404 56.464 56.100 -0.067 0.000 1.083 112 R CB 1.074 31.416 30.300 0.069 0.000 0.974 112 R HN 0.124 nan 8.270 nan 0.000 0.436 113 V N 4.396 124.107 119.914 -0.339 0.000 2.656 113 V HA 0.523 4.633 4.120 -0.018 0.000 0.307 113 V C -0.771 175.024 176.094 -0.499 0.000 1.051 113 V CA -0.660 61.508 62.300 -0.219 0.000 0.893 113 V CB 1.587 33.334 31.823 -0.127 0.000 0.999 113 V HN 0.543 nan 8.190 nan 0.000 0.426 114 F N 1.005 120.971 119.950 0.027 0.000 2.620 114 F HA 0.551 5.068 4.527 -0.017 0.000 0.320 114 F C 0.086 175.899 175.800 0.023 0.000 1.069 114 F CA -0.794 57.215 58.000 0.016 0.000 0.953 114 F CB 1.938 40.942 39.000 0.006 0.000 1.322 114 F HN 0.452 nan 8.300 nan 0.000 0.479 115 E N 1.326 121.655 120.200 0.216 0.000 2.134 115 E HA 0.667 5.006 4.350 -0.018 0.000 0.278 115 E C -1.132 175.535 176.600 0.112 0.000 0.959 115 E CA -0.625 55.853 56.400 0.129 0.000 0.783 115 E CB 1.227 30.975 29.700 0.081 0.000 1.095 115 E HN 0.710 nan 8.360 nan 0.000 0.399 116 A N 4.202 127.072 122.820 0.083 0.000 2.293 116 A HA 0.496 4.805 4.320 -0.018 0.000 0.302 116 A C -1.062 176.538 177.584 0.027 0.000 1.119 116 A CA -0.648 51.414 52.037 0.042 0.000 0.823 116 A CB 0.773 19.794 19.000 0.034 0.000 1.097 116 A HN 0.608 nan 8.150 nan 0.000 0.491 117 L N 1.672 122.901 121.223 0.009 0.000 2.322 117 L HA 0.514 4.844 4.340 -0.018 0.000 0.281 117 L C -0.637 176.247 176.870 0.023 0.000 1.014 117 L CA -0.673 54.175 54.840 0.014 0.000 0.815 117 L CB 1.598 43.659 42.059 0.004 0.000 1.247 117 L HN 0.650 nan 8.230 nan 0.000 0.421 118 L N 6.072 127.311 121.223 0.026 0.000 2.407 118 L HA 0.201 4.531 4.340 -0.018 0.000 0.282 118 L C 0.555 177.450 176.870 0.042 0.000 1.110 118 L CA 0.565 55.423 54.840 0.030 0.000 0.863 118 L CB 0.851 42.923 42.059 0.022 0.000 1.207 118 L HN 0.635 nan 8.230 nan 0.000 0.454 119 V N 4.600 124.551 119.914 0.061 0.000 2.488 119 V HA 0.344 4.453 4.120 -0.018 0.000 0.246 119 V C 1.226 177.346 176.094 0.045 0.000 1.046 119 V CA 1.151 63.498 62.300 0.079 0.000 1.053 119 V CB -0.923 30.984 31.823 0.140 0.000 0.679 119 V HN 1.017 nan 8.190 nan 0.000 0.458 120 G N -0.734 108.085 108.800 0.032 0.000 2.358 120 G HA2 0.445 4.394 3.960 -0.018 0.000 0.303 120 G HA3 0.445 4.394 3.960 -0.018 0.000 0.303 120 G C -0.935 173.972 174.900 0.012 0.000 1.537 120 G CA 0.015 45.125 45.100 0.018 0.000 0.928 120 G HN 0.500 nan 8.290 nan 0.000 0.656 121 S N -0.792 114.914 115.700 0.010 0.000 2.667 121 S HA 0.826 5.286 4.470 -0.018 0.000 0.292 121 S C -1.619 172.987 174.600 0.010 0.000 1.126 121 S CA -0.745 57.461 58.200 0.010 0.000 0.881 121 S CB 2.795 66.001 63.200 0.011 0.000 1.132 121 S HN 0.810 nan 8.310 nan 0.000 0.492 122 D N 0.277 120.686 120.400 0.015 0.000 2.421 122 D HA 0.395 5.024 4.640 -0.018 0.000 0.254 122 D C 1.136 177.452 176.300 0.026 0.000 1.238 122 D CA -0.340 53.669 54.000 0.016 0.000 0.919 122 D CB 1.402 42.210 40.800 0.014 0.000 1.152 122 D HN 0.477 nan 8.370 nan 0.000 0.552 123 S N 2.904 118.617 115.700 0.023 0.000 2.420 123 S HA -0.234 4.226 4.470 -0.018 0.000 0.237 123 S C 1.843 176.463 174.600 0.032 0.000 1.023 123 S CA 0.535 58.752 58.200 0.029 0.000 0.991 123 S CB -0.197 63.015 63.200 0.021 0.000 0.792 123 S HN 0.488 nan 8.310 nan 0.000 0.488 124 L N 3.013 124.251 121.223 0.025 0.000 1.976 124 L HA -0.035 4.295 4.340 -0.018 0.000 0.209 124 L C 2.523 179.427 176.870 0.057 0.000 1.071 124 L CA 2.625 57.478 54.840 0.022 0.000 0.746 124 L CB -1.435 40.626 42.059 0.002 0.000 0.890 124 L HN 0.603 nan 8.230 nan 0.000 0.432 125 T N -4.404 110.195 114.554 0.075 0.000 3.144 125 T HA 0.140 4.479 4.350 -0.018 0.000 0.249 125 T C 0.863 175.635 174.700 0.120 0.000 1.089 125 T CA 0.457 62.642 62.100 0.141 0.000 0.989 125 T CB -0.406 68.543 68.868 0.136 0.000 0.992 125 T HN 0.459 nan 8.240 nan 0.000 0.540 126 D N -0.042 120.412 120.400 0.089 0.000 2.945 126 D HA -0.148 4.482 4.640 -0.018 0.000 0.225 126 D C -0.447 175.893 176.300 0.068 0.000 1.158 126 D CA 0.470 54.525 54.000 0.092 0.000 0.805 126 D CB -1.795 39.075 40.800 0.118 0.000 1.098 126 D HN 0.584 nan 8.370 nan 0.000 0.426 127 L N -0.620 120.632 121.223 0.049 0.000 2.352 127 L HA 0.838 5.167 4.340 -0.018 0.000 0.269 127 L C 0.593 177.471 176.870 0.012 0.000 1.034 127 L CA -0.341 54.515 54.840 0.027 0.000 0.806 127 L CB 1.684 43.762 42.059 0.031 0.000 1.244 127 L HN 0.161 nan 8.230 nan 0.000 0.447 128 A N 1.601 124.422 122.820 0.000 0.000 2.549 128 A HA 0.755 5.064 4.320 -0.018 0.000 0.297 128 A C -1.446 176.143 177.584 0.007 0.000 1.061 128 A CA -0.442 51.595 52.037 -0.000 0.000 0.690 128 A CB 1.951 20.943 19.000 -0.014 0.000 1.287 128 A HN 0.314 nan 8.150 nan 0.000 0.402 129 V N 2.417 122.344 119.914 0.020 0.000 2.495 129 V HA 0.535 4.644 4.120 -0.018 0.000 0.298 129 V C -0.206 175.929 176.094 0.069 0.000 1.031 129 V CA -0.306 62.023 62.300 0.047 0.000 0.871 129 V CB 1.218 33.068 31.823 0.044 0.000 0.988 129 V HN 0.787 nan 8.190 nan 0.000 0.432 130 L N 3.418 124.685 121.223 0.074 0.000 2.304 130 L HA 0.782 5.112 4.340 -0.018 0.000 0.268 130 L C -0.463 176.440 176.870 0.055 0.000 1.010 130 L CA -0.992 53.879 54.840 0.053 0.000 0.813 130 L CB 2.036 44.104 42.059 0.015 0.000 1.315 130 L HN 0.552 nan 8.230 nan 0.000 0.445 131 K N 2.026 122.416 120.400 -0.017 0.000 2.565 131 K HA 0.611 4.921 4.320 -0.018 0.000 0.249 131 K C -1.380 175.134 176.600 -0.143 0.000 0.958 131 K CA -0.348 55.854 56.287 -0.142 0.000 0.806 131 K CB 1.290 33.704 32.500 -0.144 0.000 1.194 131 K HN 0.536 nan 8.250 nan 0.000 0.434 132 I N 0.526 120.964 120.570 -0.219 0.000 2.846 132 I HA 0.588 4.748 4.170 -0.018 0.000 0.307 132 I C -0.518 175.454 176.117 -0.241 0.000 1.053 132 I CA -1.225 59.949 61.300 -0.209 0.000 1.050 132 I CB 1.890 39.685 38.000 -0.342 0.000 1.239 132 I HN 0.638 nan 8.210 nan 0.000 0.439 133 N N 3.491 122.108 118.700 -0.139 0.000 2.399 133 N HA 0.117 4.846 4.740 -0.018 0.000 0.284 133 N C 0.002 175.424 175.510 -0.147 0.000 1.283 133 N CA -0.192 52.804 53.050 -0.091 0.000 0.972 133 N CB 0.305 38.810 38.487 0.031 0.000 1.328 133 N HN 0.836 nan 8.380 nan 0.000 0.486 134 A N 2.817 125.531 122.820 -0.177 0.000 2.526 134 A HA 0.236 4.545 4.320 -0.018 0.000 0.267 134 A C 0.529 178.068 177.584 -0.076 0.000 1.095 134 A CA -0.080 51.859 52.037 -0.162 0.000 0.775 134 A CB -0.554 18.360 19.000 -0.144 0.000 1.036 134 A HN 0.715 nan 8.150 nan 0.000 0.510 135 T N 1.844 116.369 114.554 -0.049 0.000 2.880 135 T HA 0.575 4.914 4.350 -0.018 0.000 0.279 135 T C 0.957 175.664 174.700 0.011 0.000 0.990 135 T CA 0.176 62.289 62.100 0.022 0.000 0.938 135 T CB 0.960 69.894 68.868 0.111 0.000 1.206 135 T HN 0.899 nan 8.240 nan 0.000 0.573 136 G N -0.363 108.453 108.800 0.027 0.000 2.389 136 G HA2 0.446 4.395 3.960 -0.018 0.000 0.287 136 G HA3 0.446 4.395 3.960 -0.018 0.000 0.287 136 G C 0.620 175.534 174.900 0.024 0.000 1.126 136 G CA 0.069 45.181 45.100 0.019 0.000 1.073 136 G HN 1.272 nan 8.290 nan 0.000 0.429 137 G N 1.390 110.197 108.800 0.012 0.000 2.894 137 G HA2 -0.131 3.818 3.960 -0.018 0.000 0.263 137 G HA3 -0.131 3.818 3.960 -0.018 0.000 0.263 137 G C -0.366 174.542 174.900 0.013 0.000 1.013 137 G CA -0.577 44.532 45.100 0.015 0.000 1.226 137 G HN 0.806 nan 8.290 nan 0.000 0.563 138 L N 3.455 124.675 121.223 -0.006 0.000 2.322 138 L HA 0.577 4.907 4.340 -0.018 0.000 0.281 138 L C -1.677 175.187 176.870 -0.010 0.000 1.014 138 L CA -2.278 52.551 54.840 -0.019 0.000 0.815 138 L CB 2.431 44.454 42.059 -0.061 0.000 1.247 138 L HN 0.273 nan 8.230 nan 0.000 0.421 139 P HA 0.152 nan 4.420 nan 0.000 0.280 139 P C -0.730 176.566 177.300 -0.007 0.000 1.300 139 P CA -0.277 62.824 63.100 0.000 0.000 0.785 139 P CB 0.647 32.353 31.700 0.011 0.000 0.874 140 T N 1.095 115.645 114.554 -0.007 0.000 2.902 140 T HA 0.433 4.772 4.350 -0.018 0.000 0.283 140 T C 0.326 175.021 174.700 -0.009 0.000 1.009 140 T CA -1.037 61.059 62.100 -0.007 0.000 1.051 140 T CB 1.030 69.896 68.868 -0.003 0.000 0.999 140 T HN 0.143 nan 8.240 nan 0.000 0.474 141 I N 3.434 123.999 120.570 -0.009 0.000 2.587 141 I HA 0.267 4.426 4.170 -0.018 0.000 0.284 141 I C -2.256 173.844 176.117 -0.030 0.000 1.134 141 I CA -2.358 58.931 61.300 -0.019 0.000 1.410 141 I CB 0.189 38.180 38.000 -0.016 0.000 1.392 141 I HN 0.480 nan 8.210 nan 0.000 0.545 142 P HA 0.165 nan 4.420 nan 0.000 0.261 142 P C -0.876 176.368 177.300 -0.093 0.000 1.203 142 P CA 0.519 63.585 63.100 -0.056 0.000 0.767 142 P CB 0.067 31.732 31.700 -0.059 0.000 0.785 143 I N 3.401 123.923 120.570 -0.080 0.000 2.474 143 I HA 0.375 4.534 4.170 -0.018 0.000 0.294 143 I C 0.220 176.276 176.117 -0.102 0.000 1.005 143 I CA -0.645 60.587 61.300 -0.112 0.000 1.113 143 I CB 2.077 40.063 38.000 -0.023 0.000 1.289 143 I HN 0.198 nan 8.210 nan 0.000 0.436 144 N N 4.200 122.791 118.700 -0.182 0.000 2.609 144 N HA 0.393 5.122 4.740 -0.018 0.000 0.268 144 N C 0.144 175.679 175.510 0.042 0.000 1.106 144 N CA -0.354 52.645 53.050 -0.085 0.000 0.823 144 N CB 1.865 40.283 38.487 -0.114 0.000 1.263 144 N HN 0.712 nan 8.380 nan 0.000 0.533 145 A N 2.977 125.892 122.820 0.159 0.000 2.209 145 A HA -0.036 4.274 4.320 -0.018 0.000 0.212 145 A C 1.941 179.636 177.584 0.185 0.000 1.158 145 A CA 0.758 52.962 52.037 0.278 0.000 0.742 145 A CB -0.168 18.927 19.000 0.159 0.000 0.790 145 A HN 0.676 nan 8.150 nan 0.000 0.472 146 R N -0.931 119.638 120.500 0.114 0.000 2.223 146 R HA 0.083 4.412 4.340 -0.018 0.000 0.198 146 R C 0.716 177.060 176.300 0.073 0.000 0.984 146 R CA -0.097 56.048 56.100 0.074 0.000 1.018 146 R CB 0.003 30.328 30.300 0.042 0.000 0.945 146 R HN 0.259 nan 8.270 nan 0.000 0.479 147 R N 0.844 121.393 120.500 0.081 0.000 2.449 147 R HA 0.100 4.429 4.340 -0.018 0.000 0.296 147 R C -1.275 175.079 176.300 0.089 0.000 1.047 147 R CA 0.173 56.297 56.100 0.040 0.000 1.018 147 R CB 0.962 31.239 30.300 -0.040 0.000 0.962 147 R HN -0.073 nan 8.270 nan 0.000 0.428 148 V N 8.611 128.490 119.914 -0.058 0.000 2.328 148 V HA 0.330 4.439 4.120 -0.018 0.000 0.278 148 V C -2.052 173.826 176.094 -0.359 0.000 1.021 148 V CA -2.045 60.160 62.300 -0.158 0.000 0.838 148 V CB 1.487 33.190 31.823 -0.201 0.000 0.999 148 V HN 0.813 nan 8.190 nan 0.000 0.447 149 P HA 0.159 nan 4.420 nan 0.000 0.264 149 P C -0.392 176.836 177.300 -0.120 0.000 1.236 149 P CA 0.352 63.403 63.100 -0.081 0.000 0.811 149 P CB -0.158 31.580 31.700 0.063 0.000 0.840 150 H N 1.541 120.636 119.070 0.041 0.000 2.482 150 H HA 0.351 4.896 4.556 -0.018 0.000 0.344 150 H C 0.688 176.027 175.328 0.018 0.000 1.151 150 H CA -1.025 55.040 56.048 0.027 0.000 1.300 150 H CB 0.878 30.652 29.762 0.021 0.000 1.494 150 H HN 0.291 nan 8.280 nan 0.000 0.542 151 I N 1.777 122.440 120.570 0.155 0.000 2.533 151 I HA 0.061 4.220 4.170 -0.018 0.000 0.284 151 I C 1.133 177.285 176.117 0.059 0.000 1.109 151 I CA 0.993 62.339 61.300 0.077 0.000 1.412 151 I CB 0.581 38.613 38.000 0.054 0.000 1.396 151 I HN 1.073 nan 8.210 nan 0.000 0.543 152 G N 3.987 112.807 108.800 0.035 0.000 2.201 152 G HA2 -0.195 3.754 3.960 -0.018 0.000 0.212 152 G HA3 -0.195 3.754 3.960 -0.018 0.000 0.212 152 G C -0.127 174.784 174.900 0.018 0.000 0.994 152 G CA -0.637 44.475 45.100 0.021 0.000 0.644 152 G HN 0.572 nan 8.290 nan 0.000 0.508 153 D N 0.931 121.347 120.400 0.027 0.000 2.455 153 D HA 0.396 5.025 4.640 -0.018 0.000 0.241 153 D C 0.896 177.173 176.300 -0.039 0.000 1.138 153 D CA -0.035 53.970 54.000 0.008 0.000 0.877 153 D CB 1.624 42.433 40.800 0.015 0.000 1.187 153 D HN 0.166 nan 8.370 nan 0.000 0.451 154 V N 2.733 122.605 119.914 -0.070 0.000 2.585 154 V HA 0.209 4.318 4.120 -0.018 0.000 0.296 154 V C 0.467 176.441 176.094 -0.200 0.000 1.035 154 V CA -0.072 62.130 62.300 -0.163 0.000 1.084 154 V CB 0.889 32.555 31.823 -0.263 0.000 0.953 154 V HN 0.402 nan 8.190 nan 0.000 0.483 155 V N 4.281 124.075 119.914 -0.200 0.000 2.841 155 V HA 0.703 4.813 4.120 -0.018 0.000 0.310 155 V C -0.853 175.136 176.094 -0.175 0.000 1.090 155 V CA -0.965 61.235 62.300 -0.167 0.000 0.930 155 V CB 1.972 33.734 31.823 -0.102 0.000 1.014 155 V HN 0.587 nan 8.190 nan 0.000 0.425 156 L N 3.335 124.469 121.223 -0.148 0.000 2.325 156 L HA 0.908 5.237 4.340 -0.018 0.000 0.278 156 L C 0.389 177.218 176.870 -0.069 0.000 1.023 156 L CA -0.791 53.985 54.840 -0.107 0.000 0.811 156 L CB 1.947 43.952 42.059 -0.090 0.000 1.249 156 L HN 0.955 nan 8.230 nan 0.000 0.431 157 A N 4.793 127.582 122.820 -0.052 0.000 2.258 157 A HA 0.709 5.019 4.320 -0.018 0.000 0.316 157 A C -0.482 177.087 177.584 -0.024 0.000 1.279 157 A CA -0.382 51.632 52.037 -0.039 0.000 0.876 157 A CB 0.105 19.081 19.000 -0.040 0.000 1.170 157 A HN 0.654 nan 8.150 nan 0.000 0.520 158 I N 3.508 124.065 120.570 -0.021 0.000 2.328 158 I HA 0.547 4.707 4.170 -0.018 0.000 0.287 158 I C 0.882 176.993 176.117 -0.009 0.000 1.012 158 I CA -0.046 61.247 61.300 -0.012 0.000 1.195 158 I CB 1.458 39.451 38.000 -0.011 0.000 1.350 158 I HN 0.743 nan 8.210 nan 0.000 0.464 159 G N 5.312 114.110 108.800 -0.004 0.000 3.265 159 G HA2 0.336 4.285 3.960 -0.018 0.000 0.171 159 G HA3 0.336 4.285 3.960 -0.018 0.000 0.171 159 G C -1.232 173.670 174.900 0.003 0.000 1.110 159 G CA -0.147 44.951 45.100 -0.003 0.000 0.855 159 G HN 0.493 nan 8.290 nan 0.000 0.658 166 Q N 0.789 120.611 119.800 0.037 0.000 2.317 166 Q HA 0.205 4.534 4.340 -0.018 0.000 0.286 166 Q C -0.247 175.767 176.000 0.024 0.000 1.198 166 Q CA 0.617 56.437 55.803 0.029 0.000 0.973 166 Q CB -0.083 28.673 28.738 0.030 0.000 1.207 166 Q HN 0.423 nan 8.270 nan 0.000 0.416 167 T N 4.669 119.235 114.554 0.020 0.000 2.859 167 T HA 0.519 4.859 4.350 -0.018 0.000 0.281 167 T C -0.253 174.455 174.700 0.012 0.000 1.005 167 T CA -0.649 61.462 62.100 0.017 0.000 1.025 167 T CB 0.946 69.825 68.868 0.018 0.000 0.977 167 T HN 0.388 nan 8.240 nan 0.000 0.458 168 I N 3.817 124.395 120.570 0.013 0.000 2.410 168 I HA 0.319 4.479 4.170 -0.018 0.000 0.286 168 I C 0.686 176.808 176.117 0.009 0.000 1.009 168 I CA -0.761 60.545 61.300 0.010 0.000 1.111 168 I CB 0.974 38.985 38.000 0.018 0.000 1.262 168 I HN 0.736 nan 8.210 nan 0.000 0.443 169 T N 3.092 117.644 114.554 -0.004 0.000 2.895 169 T HA 0.557 4.896 4.350 -0.018 0.000 0.283 169 T C -0.292 174.394 174.700 -0.023 0.000 1.014 169 T CA -0.718 61.377 62.100 -0.008 0.000 1.037 169 T CB 2.865 71.724 68.868 -0.015 0.000 1.006 169 T HN 0.548 nan 8.240 nan 0.000 0.468 170 Q N 0.751 120.540 119.800 -0.019 0.000 2.301 170 Q HA 0.706 5.036 4.340 -0.018 0.000 0.267 170 Q C -0.305 175.663 176.000 -0.052 0.000 1.035 170 Q CA -0.469 55.306 55.803 -0.046 0.000 0.856 170 Q CB 1.698 30.436 28.738 -0.000 0.000 1.337 170 Q HN 1.171 nan 8.270 nan 0.000 0.450 171 G N 1.539 110.287 108.800 -0.086 0.000 2.364 171 G HA2 0.418 4.368 3.960 -0.018 0.000 0.286 171 G HA3 0.418 4.368 3.960 -0.018 0.000 0.286 171 G C -1.376 173.471 174.900 -0.087 0.000 1.241 171 G CA -0.103 44.955 45.100 -0.071 0.000 0.887 171 G HN 0.779 nan 8.290 nan 0.000 0.484 172 I N -2.328 118.200 120.570 -0.070 0.000 3.174 172 I HA 0.718 4.878 4.170 -0.018 0.000 0.313 172 I C -0.784 175.300 176.117 -0.055 0.000 1.155 172 I CA -1.602 59.661 61.300 -0.061 0.000 0.977 172 I CB 2.231 40.208 38.000 -0.038 0.000 1.248 172 I HN 0.453 nan 8.210 nan 0.000 0.453 173 I N 2.693 123.241 120.570 -0.037 0.000 2.421 173 I HA 0.107 4.267 4.170 -0.018 0.000 0.291 173 I C 0.967 177.072 176.117 -0.020 0.000 1.089 173 I CA 0.231 61.516 61.300 -0.024 0.000 1.354 173 I CB 1.141 39.143 38.000 0.003 0.000 1.413 173 I HN 0.675 nan 8.210 nan 0.000 0.513 174 S N 4.681 120.356 115.700 -0.041 0.000 2.336 174 S HA 0.144 4.603 4.470 -0.018 0.000 0.216 174 S C 0.726 175.319 174.600 -0.011 0.000 1.032 174 S CA 0.852 59.029 58.200 -0.039 0.000 0.973 174 S CB 0.160 63.312 63.200 -0.079 0.000 0.888 174 S HN 0.804 nan 8.310 nan 0.000 0.455 175 A N 0.588 123.407 122.820 -0.002 0.000 2.569 175 A HA 0.654 4.964 4.320 -0.018 0.000 0.290 175 A C -0.652 176.966 177.584 0.058 0.000 1.136 175 A CA -0.438 51.618 52.037 0.033 0.000 0.710 175 A CB 1.127 20.154 19.000 0.045 0.000 1.303 175 A HN 0.259 nan 8.150 nan 0.000 0.413 176 T N -1.206 113.391 114.554 0.071 0.000 3.542 176 T HA 0.592 4.931 4.350 -0.018 0.000 0.276 176 T C 0.392 175.141 174.700 0.082 0.000 1.412 176 T CA 0.271 62.420 62.100 0.083 0.000 1.664 176 T CB 0.099 69.005 68.868 0.064 0.000 0.863 176 T HN 1.407 nan 8.240 nan 0.000 0.661 190 L N 1.490 122.923 121.223 0.350 0.000 2.482 190 L HA 0.705 5.034 4.340 -0.018 0.000 0.269 190 L C -0.356 176.564 176.870 0.082 0.000 0.967 190 L CA -0.062 54.882 54.840 0.172 0.000 0.851 190 L CB 1.394 43.516 42.059 0.107 0.000 1.242 190 L HN 0.758 nan 8.230 nan 0.000 0.404 191 Q N 1.750 121.541 119.800 -0.016 0.000 2.235 191 Q HA 0.791 5.121 4.340 -0.018 0.000 0.250 191 Q C -0.499 175.380 176.000 -0.201 0.000 0.909 191 Q CA -0.201 55.437 55.803 -0.275 0.000 0.910 191 Q CB 1.898 30.457 28.738 -0.297 0.000 1.223 191 Q HN 0.598 nan 8.270 nan 0.000 0.432 192 T N -0.300 114.097 114.554 -0.261 0.000 2.923 192 T HA 0.429 4.769 4.350 -0.018 0.000 0.311 192 T C -0.722 173.878 174.700 -0.166 0.000 1.183 192 T CA 0.136 62.138 62.100 -0.164 0.000 1.020 192 T CB 1.283 70.079 68.868 -0.120 0.000 1.165 192 T HN 0.784 nan 8.240 nan 0.000 0.482 193 D N 2.089 122.420 120.400 -0.116 0.000 2.340 193 D HA 0.266 4.895 4.640 -0.018 0.000 0.220 193 D C 0.894 177.149 176.300 -0.076 0.000 1.039 193 D CA -0.200 53.743 54.000 -0.095 0.000 0.866 193 D CB -0.261 40.497 40.800 -0.069 0.000 0.913 193 D HN 0.627 nan 8.370 nan 0.000 0.523 194 A N 0.449 123.222 122.820 -0.079 0.000 2.520 194 A HA 0.306 4.615 4.320 -0.018 0.000 0.245 194 A C 0.605 178.154 177.584 -0.058 0.000 1.072 194 A CA -0.350 51.650 52.037 -0.063 0.000 0.761 194 A CB 0.102 19.062 19.000 -0.067 0.000 1.004 194 A HN 0.148 nan 8.150 nan 0.000 0.499 195 S N 2.359 118.035 115.700 -0.040 0.000 2.571 195 S HA 0.213 4.672 4.470 -0.018 0.000 0.297 195 S C 0.114 174.695 174.600 -0.032 0.000 1.234 195 S CA 0.207 58.389 58.200 -0.032 0.000 1.120 195 S CB -0.481 62.710 63.200 -0.016 0.000 0.923 195 S HN 0.441 nan 8.310 nan 0.000 0.504 196 I N 3.705 124.251 120.570 -0.040 0.000 2.530 196 I HA 0.564 4.723 4.170 -0.018 0.000 0.297 196 I C 0.358 176.450 176.117 -0.043 0.000 1.011 196 I CA -0.576 60.698 61.300 -0.042 0.000 1.107 196 I CB 1.902 39.869 38.000 -0.055 0.000 1.285 196 I HN 0.508 nan 8.210 nan 0.000 0.436 197 N N 1.661 120.336 118.700 -0.042 0.000 3.364 197 N HA 0.289 5.018 4.740 -0.018 0.000 0.294 197 N C 0.453 175.922 175.510 -0.068 0.000 1.562 197 N CA -0.449 52.569 53.050 -0.054 0.000 0.862 197 N CB 0.635 39.142 38.487 0.033 0.000 1.691 197 N HN 0.436 nan 8.380 nan 0.000 0.572 198 H N -0.836 118.249 119.070 0.025 0.000 2.518 198 H HA 0.102 4.647 4.556 -0.017 0.000 0.289 198 H C 1.566 176.921 175.328 0.044 0.000 1.051 198 H CA 1.759 57.835 56.048 0.047 0.000 1.280 198 H CB -0.065 29.721 29.762 0.041 0.000 1.380 198 H HN 0.572 nan 8.280 nan 0.000 0.566 199 G N 1.221 110.097 108.800 0.126 0.000 2.434 199 G HA2 -0.272 3.678 3.960 -0.018 0.000 0.214 199 G HA3 -0.272 3.678 3.960 -0.018 0.000 0.214 199 G C 1.379 176.302 174.900 0.037 0.000 1.202 199 G CA 0.824 45.967 45.100 0.072 0.000 0.788 199 G HN 0.511 nan 8.290 nan 0.000 0.539 200 N N 0.942 119.656 118.700 0.023 0.000 2.383 200 N HA 0.034 4.763 4.740 -0.018 0.000 0.192 200 N C 0.738 176.251 175.510 0.004 0.000 1.141 200 N CA 0.454 53.507 53.050 0.005 0.000 0.851 200 N CB -0.266 38.219 38.487 -0.004 0.000 0.976 200 N HN 0.226 nan 8.380 nan 0.000 0.465 201 S N -0.529 115.186 115.700 0.024 0.000 2.519 201 S HA 0.454 4.914 4.470 -0.018 0.000 0.310 201 S C 1.229 175.850 174.600 0.035 0.000 1.201 201 S CA -0.105 58.126 58.200 0.052 0.000 1.179 201 S CB -0.307 62.972 63.200 0.133 0.000 1.104 201 S HN 0.663 nan 8.310 nan 0.000 0.527 202 G N 2.180 110.985 108.800 0.010 0.000 2.192 202 G HA2 -0.049 3.900 3.960 -0.018 0.000 0.193 202 G HA3 -0.049 3.900 3.960 -0.018 0.000 0.193 202 G C 0.441 175.327 174.900 -0.023 0.000 0.999 202 G CA -0.263 44.824 45.100 -0.021 0.000 0.659 202 G HN 1.211 nan 8.290 nan 0.000 0.503 203 G N 0.012 108.802 108.800 -0.016 0.000 2.508 203 G HA2 0.789 4.739 3.960 -0.018 0.000 0.278 203 G HA3 0.789 4.739 3.960 -0.018 0.000 0.278 203 G C 0.489 175.382 174.900 -0.012 0.000 1.389 203 G CA 0.442 45.532 45.100 -0.016 0.000 1.050 203 G HN 1.452 nan 8.290 nan 0.000 0.522 204 A N -1.518 121.294 122.820 -0.014 0.000 2.269 204 A HA 0.710 5.020 4.320 -0.018 0.000 0.319 204 A C -1.045 176.526 177.584 -0.021 0.000 1.110 204 A CA -0.439 51.589 52.037 -0.014 0.000 0.847 204 A CB 1.454 20.443 19.000 -0.018 0.000 1.161 204 A HN 1.017 nan 8.150 nan 0.000 0.497 205 L N 1.759 122.968 121.223 -0.023 0.000 2.446 205 L HA 0.605 4.935 4.340 -0.018 0.000 0.268 205 L C -0.669 176.170 176.870 -0.052 0.000 0.975 205 L CA -0.357 54.463 54.840 -0.034 0.000 0.848 205 L CB 1.671 43.718 42.059 -0.021 0.000 1.225 205 L HN 0.856 nan 8.230 nan 0.000 0.410 206 V N 1.991 121.863 119.914 -0.071 0.000 2.914 206 V HA 0.767 4.877 4.120 -0.018 0.000 0.314 206 V C -0.212 175.819 176.094 -0.105 0.000 1.084 206 V CA -0.707 61.537 62.300 -0.094 0.000 0.963 206 V CB 1.763 33.536 31.823 -0.084 0.000 1.025 206 V HN 0.861 nan 8.190 nan 0.000 0.432 207 N N 1.676 120.309 118.700 -0.112 0.000 2.366 207 N HA 0.181 4.910 4.740 -0.018 0.000 0.277 207 N C 1.302 176.748 175.510 -0.107 0.000 1.275 207 N CA 0.081 53.063 53.050 -0.112 0.000 0.964 207 N CB 0.078 38.511 38.487 -0.090 0.000 1.167 207 N HN 0.980 nan 8.380 nan 0.000 0.568 208 S N -1.210 114.430 115.700 -0.100 0.000 2.469 208 S HA -0.071 4.388 4.470 -0.018 0.000 0.238 208 S C 1.563 176.178 174.600 0.025 0.000 0.998 208 S CA 0.518 58.702 58.200 -0.026 0.000 0.957 208 S CB -0.727 62.515 63.200 0.070 0.000 0.764 208 S HN 0.522 nan 8.310 nan 0.000 0.514 209 L N 0.425 121.641 121.223 -0.011 0.000 2.446 209 L HA 0.294 4.623 4.340 -0.018 0.000 0.219 209 L C 2.155 179.009 176.870 -0.027 0.000 1.116 209 L CA 0.564 55.398 54.840 -0.012 0.000 0.844 209 L CB -0.717 41.327 42.059 -0.026 0.000 0.970 209 L HN 0.611 nan 8.230 nan 0.000 0.457 210 G N 0.063 108.836 108.800 -0.046 0.000 2.179 210 G HA2 -0.230 3.720 3.960 -0.018 0.000 0.220 210 G HA3 -0.230 3.720 3.960 -0.018 0.000 0.220 210 G C 0.060 174.907 174.900 -0.088 0.000 0.990 210 G CA -0.363 44.705 45.100 -0.053 0.000 0.646 210 G HN 0.419 nan 8.290 nan 0.000 0.517 211 E N 0.516 120.645 120.200 -0.118 0.000 2.366 211 E HA 0.370 4.709 4.350 -0.018 0.000 0.266 211 E C 0.451 176.897 176.600 -0.256 0.000 1.015 211 E CA -0.614 55.672 56.400 -0.191 0.000 0.906 211 E CB 1.190 30.762 29.700 -0.212 0.000 0.979 211 E HN 0.279 nan 8.360 nan 0.000 0.443 212 L N 4.391 125.437 121.223 -0.295 0.000 2.534 212 L HA -0.088 4.241 4.340 -0.018 0.000 0.271 212 L C 0.507 177.093 176.870 -0.474 0.000 1.178 212 L CA 0.841 55.515 54.840 -0.277 0.000 0.907 212 L CB 0.336 42.287 42.059 -0.180 0.000 1.164 212 L HN 0.736 nan 8.230 nan 0.000 0.482 213 M N 3.558 123.045 119.600 -0.189 0.000 2.567 213 M HA 0.405 4.874 4.480 -0.018 0.000 0.261 213 M C 0.779 177.241 176.300 0.270 0.000 1.180 213 M CA 0.638 55.943 55.300 0.009 0.000 1.143 213 M CB -0.108 32.493 32.600 0.002 0.000 1.319 213 M HN 0.715 nan 8.290 nan 0.000 0.490 214 G N 0.137 109.020 108.800 0.139 0.000 2.441 214 G HA2 0.484 4.434 3.960 -0.018 0.000 0.294 214 G HA3 0.484 4.434 3.960 -0.018 0.000 0.294 214 G C -1.707 173.233 174.900 0.067 0.000 1.393 214 G CA -0.631 44.551 45.100 0.137 0.000 0.796 214 G HN -0.020 nan 8.290 nan 0.000 0.494 215 I N 2.015 122.615 120.570 0.050 0.000 2.355 215 I HA 0.283 4.442 4.170 -0.018 0.000 0.288 215 I C -0.507 175.605 176.117 -0.008 0.000 0.999 215 I CA -1.147 60.165 61.300 0.020 0.000 1.163 215 I CB 1.147 39.162 38.000 0.026 0.000 1.316 215 I HN 0.338 nan 8.210 nan 0.000 0.454 216 N N 5.022 123.713 118.700 -0.015 0.000 2.454 216 N HA 0.205 4.934 4.740 -0.018 0.000 0.254 216 N C 0.458 175.953 175.510 -0.024 0.000 1.228 216 N CA 0.308 53.342 53.050 -0.027 0.000 0.900 216 N CB 0.981 39.454 38.487 -0.023 0.000 1.089 216 N HN 0.551 nan 8.380 nan 0.000 0.449 217 T N 0.545 115.074 114.554 -0.043 0.000 2.541 217 T HA 0.643 4.982 4.350 -0.018 0.000 0.222 217 T C 0.285 174.961 174.700 -0.041 0.000 0.819 217 T CA -0.567 61.513 62.100 -0.034 0.000 1.203 217 T CB 0.710 69.499 68.868 -0.132 0.000 1.640 217 T HN 0.189 nan 8.240 nan 0.000 0.507 232 I N 1.205 121.730 120.570 -0.075 0.000 2.686 232 I HA 0.799 4.958 4.170 -0.018 0.000 0.295 232 I C 0.268 176.234 176.117 -0.251 0.000 1.114 232 I CA -0.645 60.552 61.300 -0.172 0.000 1.038 232 I CB 1.992 39.859 38.000 -0.220 0.000 1.238 232 I HN 0.077 nan 8.210 nan 0.000 0.420 233 G N 4.979 113.600 108.800 -0.299 0.000 2.462 233 G HA2 0.622 4.572 3.960 -0.018 0.000 0.319 233 G HA3 0.622 4.572 3.960 -0.018 0.000 0.319 233 G C -1.514 173.090 174.900 -0.493 0.000 1.171 233 G CA -0.318 44.625 45.100 -0.261 0.000 0.920 233 G HN 0.397 nan 8.290 nan 0.000 0.499 234 F N -0.209 119.665 119.950 -0.126 0.000 2.556 234 F HA 0.679 5.196 4.527 -0.017 0.000 0.314 234 F C 0.464 176.121 175.800 -0.239 0.000 1.106 234 F CA -0.436 57.446 58.000 -0.197 0.000 0.911 234 F CB 2.697 41.529 39.000 -0.281 0.000 1.190 234 F HN 0.719 nan 8.300 nan 0.000 0.448 235 A N 3.025 125.818 122.820 -0.046 0.000 2.532 235 A HA 0.896 5.206 4.320 -0.018 0.000 0.290 235 A C -1.406 176.111 177.584 -0.113 0.000 1.143 235 A CA -0.738 51.249 52.037 -0.084 0.000 0.728 235 A CB 1.403 20.388 19.000 -0.025 0.000 1.317 235 A HN 0.666 nan 8.150 nan 0.000 0.414 236 I N 1.438 121.986 120.570 -0.037 0.000 2.378 236 I HA 0.324 4.484 4.170 -0.018 0.000 0.291 236 I C -2.360 173.817 176.117 0.102 0.000 0.992 236 I CA -2.206 59.137 61.300 0.072 0.000 1.154 236 I CB 2.055 40.108 38.000 0.088 0.000 1.315 236 I HN 0.331 nan 8.210 nan 0.000 0.448 237 P HA -0.102 nan 4.420 nan 0.000 0.261 237 P C 0.636 177.937 177.300 0.002 0.000 1.173 237 P CA 0.179 63.306 63.100 0.045 0.000 0.760 237 P CB 0.177 31.850 31.700 -0.044 0.000 0.783 238 F N 2.176 122.132 119.950 0.011 0.000 2.250 238 F HA -0.229 4.291 4.527 -0.012 0.000 0.301 238 F C 1.705 177.507 175.800 0.002 0.000 1.077 238 F CA 1.084 59.086 58.000 0.003 0.000 1.348 238 F CB -1.134 37.861 39.000 -0.007 0.000 1.040 238 F HN 0.177 nan 8.300 nan 0.000 0.509 239 Q N 1.115 120.388 119.800 -0.880 0.000 2.050 239 Q HA -0.147 4.182 4.340 -0.018 0.000 0.202 239 Q C 2.415 178.275 176.000 -0.233 0.000 0.980 239 Q CA 1.617 57.071 55.803 -0.583 0.000 0.840 239 Q CB -0.973 27.389 28.738 -0.625 0.000 0.898 239 Q HN 0.545 nan 8.270 nan 0.000 0.424 240 L N 0.829 121.949 121.223 -0.171 0.000 2.027 240 L HA -0.039 4.290 4.340 -0.018 0.000 0.206 240 L C 2.220 179.071 176.870 -0.031 0.000 1.074 240 L CA 2.124 56.921 54.840 -0.073 0.000 0.745 240 L CB -1.023 41.021 42.059 -0.026 0.000 0.898 240 L HN 0.142 nan 8.230 nan 0.000 0.433 241 A N -1.646 121.172 122.820 -0.004 0.000 1.940 241 A HA -0.232 4.078 4.320 -0.018 0.000 0.219 241 A C 2.275 179.866 177.584 0.011 0.000 1.176 241 A CA 2.338 54.389 52.037 0.023 0.000 0.631 241 A CB -1.243 17.790 19.000 0.055 0.000 0.814 241 A HN 0.528 nan 8.150 nan 0.000 0.446 242 T N -0.128 114.431 114.554 0.008 0.000 2.684 242 T HA -0.154 4.185 4.350 -0.018 0.000 0.267 242 T C 1.953 176.639 174.700 -0.024 0.000 1.036 242 T CA 1.810 63.913 62.100 0.005 0.000 1.148 242 T CB -0.201 68.678 68.868 0.019 0.000 0.863 242 T HN 0.576 nan 8.240 nan 0.000 0.436 243 K N 0.576 120.956 120.400 -0.034 0.000 1.991 243 K HA -0.023 4.287 4.320 -0.018 0.000 0.212 243 K C 2.253 178.830 176.600 -0.037 0.000 1.049 243 K CA 1.427 57.690 56.287 -0.039 0.000 0.932 243 K CB -0.444 32.031 32.500 -0.043 0.000 0.717 243 K HN 0.325 nan 8.250 nan 0.000 0.441 244 I N 1.227 121.780 120.570 -0.028 0.000 2.248 244 I HA -0.329 3.831 4.170 -0.018 0.000 0.248 244 I C 2.722 178.820 176.117 -0.033 0.000 1.107 244 I CA 1.181 62.468 61.300 -0.023 0.000 1.373 244 I CB -0.307 37.691 38.000 -0.005 0.000 1.055 244 I HN 0.300 nan 8.210 nan 0.000 0.418 245 M N 0.973 120.551 119.600 -0.038 0.000 2.086 245 M HA -0.247 4.223 4.480 -0.018 0.000 0.261 245 M C 1.681 177.915 176.300 -0.111 0.000 1.067 245 M CA 2.095 57.356 55.300 -0.064 0.000 1.116 245 M CB -0.238 32.327 32.600 -0.057 0.000 1.348 245 M HN 0.122 nan 8.290 nan 0.000 0.407 246 D N 0.413 120.751 120.400 -0.102 0.000 2.149 246 D HA -0.191 4.438 4.640 -0.018 0.000 0.198 246 D C 1.848 178.090 176.300 -0.096 0.000 0.990 246 D CA 1.398 55.327 54.000 -0.118 0.000 0.839 246 D CB -0.345 40.405 40.800 -0.084 0.000 0.948 246 D HN 0.467 nan 8.370 nan 0.000 0.460 247 K N 0.360 120.720 120.400 -0.067 0.000 2.155 247 K HA 0.024 4.333 4.320 -0.018 0.000 0.203 247 K C 1.921 178.492 176.600 -0.048 0.000 1.052 247 K CA 0.408 56.665 56.287 -0.050 0.000 0.948 247 K CB -0.001 32.477 32.500 -0.037 0.000 0.728 247 K HN 0.092 nan 8.250 nan 0.000 0.448 248 L N 1.119 122.310 121.223 -0.053 0.000 2.465 248 L HA 0.010 4.340 4.340 -0.018 0.000 0.224 248 L C 0.998 177.841 176.870 -0.047 0.000 1.145 248 L CA 0.413 55.229 54.840 -0.039 0.000 0.834 248 L CB -0.061 41.980 42.059 -0.030 0.000 0.944 248 L HN 0.192 nan 8.230 nan 0.000 0.451 249 I N 1.084 121.602 120.570 -0.086 0.000 3.525 249 I HA 0.040 4.199 4.170 -0.018 0.000 0.311 249 I C 0.846 176.934 176.117 -0.048 0.000 1.329 249 I CA -0.028 61.217 61.300 -0.091 0.000 1.382 249 I CB -0.657 37.216 38.000 -0.212 0.000 1.328 249 I HN 0.294 nan 8.210 nan 0.000 0.493 250 R N 0.000 120.484 120.500 -0.027 0.000 2.786 250 R HA 0.000 4.329 4.340 -0.018 0.000 0.208 250 R CA 0.000 56.090 56.100 -0.016 0.000 0.921 250 R CB 0.000 30.289 30.300 -0.018 0.000 0.687 250 R HN 0.000 nan 8.270 nan 0.000 0.535