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 2ig8_1_B DATA FIRST_RESID 1 DATA SEQUENCE MTAVRRIRAA ALPDLPDASW SNALLVGEEL VMSGMTAHPA TRQAAERGAA DATA SEQUENCE LDAHAQALVV LGKVKALLEA AGGHVGNLYK LNVYVTRIAD KDAIGRARQE DATA SEQUENCE FFAGQGTFPA STLVEVSGLV FPELLVEIDA WARLDIDLAN CDE 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 0.000 176.311 176.300 0.018 0.000 1.140 1 M CA 0.000 55.309 55.300 0.016 0.000 0.988 1 M CB 0.000 32.608 32.600 0.014 0.000 1.302 2 T N 3.050 117.616 114.554 0.021 0.000 2.797 2 T HA 0.720 5.164 4.350 0.157 0.000 0.279 2 T C -0.071 174.644 174.700 0.024 0.000 0.991 2 T CA -0.403 61.711 62.100 0.024 0.000 0.979 2 T CB 1.500 70.385 68.868 0.029 0.000 0.943 2 T HN 0.674 nan 8.240 nan 0.000 0.444 3 A N 2.575 125.409 122.820 0.023 0.000 2.401 3 A HA 0.607 5.021 4.320 0.157 0.000 0.259 3 A C 0.157 177.756 177.584 0.025 0.000 1.103 3 A CA -0.509 51.541 52.037 0.022 0.000 0.789 3 A CB 0.332 19.344 19.000 0.020 0.000 1.035 3 A HN 0.766 nan 8.150 nan 0.000 0.491 4 V N 4.159 124.087 119.914 0.023 0.000 2.540 4 V HA 0.830 5.044 4.120 0.157 0.000 0.302 4 V C -0.316 175.790 176.094 0.020 0.000 1.035 4 V CA -0.776 61.539 62.300 0.024 0.000 0.873 4 V CB 1.496 33.334 31.823 0.026 0.000 0.992 4 V HN 1.130 nan 8.190 nan 0.000 0.428 5 R N 5.307 125.819 120.500 0.020 0.000 2.628 5 R HA 0.624 5.059 4.340 0.157 0.000 0.288 5 R C -0.710 175.600 176.300 0.016 0.000 0.980 5 R CA -0.930 55.179 56.100 0.016 0.000 0.891 5 R CB 1.588 31.897 30.300 0.016 0.000 1.188 5 R HN 0.646 nan 8.270 nan 0.000 0.450 6 R N 3.548 124.055 120.500 0.011 0.000 2.401 6 R HA 0.197 4.631 4.340 0.157 0.000 0.299 6 R C -0.419 175.887 176.300 0.010 0.000 1.064 6 R CA -0.250 55.856 56.100 0.009 0.000 1.000 6 R CB 0.538 30.839 30.300 0.001 0.000 0.973 6 R HN 0.607 nan 8.270 nan 0.000 0.438 7 I N 5.699 126.276 120.570 0.013 0.000 2.321 7 I HA 0.306 4.571 4.170 0.157 0.000 0.291 7 I C 0.418 176.543 176.117 0.013 0.000 0.998 7 I CA -0.473 60.836 61.300 0.015 0.000 1.227 7 I CB 1.262 39.273 38.000 0.019 0.000 1.368 7 I HN 0.349 nan 8.210 nan 0.000 0.466 8 R N 4.714 125.219 120.500 0.010 0.000 2.288 8 R HA 0.664 5.098 4.340 0.157 0.000 0.326 8 R C -0.313 175.993 176.300 0.011 0.000 0.959 8 R CA -0.570 55.534 56.100 0.007 0.000 0.834 8 R CB 1.832 32.132 30.300 -0.000 0.000 1.157 8 R HN 0.715 nan 8.270 nan 0.000 0.470 9 A N 2.097 124.926 122.820 0.015 0.000 2.289 9 A HA 0.505 4.919 4.320 0.157 0.000 0.298 9 A C 1.190 178.781 177.584 0.012 0.000 1.208 9 A CA -0.283 51.763 52.037 0.016 0.000 0.845 9 A CB 1.014 20.028 19.000 0.022 0.000 1.125 9 A HN 0.907 nan 8.150 nan 0.000 0.517 10 A N 2.776 125.601 122.820 0.009 0.000 1.908 10 A HA 0.069 4.483 4.320 0.157 0.000 0.218 10 A C 2.193 179.779 177.584 0.003 0.000 1.181 10 A CA 2.263 54.302 52.037 0.004 0.000 0.627 10 A CB -0.757 18.245 19.000 0.002 0.000 0.818 10 A HN 1.719 nan 8.150 nan 0.000 0.445 11 A N -1.361 121.462 122.820 0.006 0.000 2.209 11 A HA 0.342 4.756 4.320 0.157 0.000 0.212 11 A C 0.960 178.549 177.584 0.009 0.000 1.158 11 A CA 0.633 52.672 52.037 0.004 0.000 0.742 11 A CB -0.311 18.692 19.000 0.005 0.000 0.790 11 A HN 0.422 nan 8.150 nan 0.000 0.472 12 L N 1.330 122.563 121.223 0.016 0.000 2.594 12 L HA 0.263 4.697 4.340 0.157 0.000 0.245 12 L C -2.670 174.216 176.870 0.027 0.000 1.460 12 L CA -1.725 53.133 54.840 0.031 0.000 0.865 12 L CB 1.396 43.480 42.059 0.042 0.000 1.131 12 L HN 0.039 nan 8.230 nan 0.000 0.506 13 P HA 0.020 nan 4.420 nan 0.000 0.267 13 P C -0.670 176.624 177.300 -0.010 0.000 1.205 13 P CA 0.008 63.106 63.100 -0.002 0.000 0.765 13 P CB 0.932 32.627 31.700 -0.009 0.000 0.828 14 D N 3.272 123.649 120.400 -0.038 0.000 2.371 14 D HA 0.136 4.870 4.640 0.157 0.000 0.256 14 D C 0.215 176.446 176.300 -0.114 0.000 1.193 14 D CA 0.199 54.139 54.000 -0.100 0.000 0.881 14 D CB 0.949 41.681 40.800 -0.115 0.000 1.143 14 D HN 0.277 nan 8.370 nan 0.000 0.473 15 L N 4.539 125.670 121.223 -0.153 0.000 2.275 15 L HA 0.200 4.634 4.340 0.157 0.000 0.288 15 L C -1.407 175.360 176.870 -0.172 0.000 1.046 15 L CA -1.843 52.924 54.840 -0.122 0.000 0.805 15 L CB 1.460 43.473 42.059 -0.075 0.000 1.193 15 L HN 0.092 nan 8.230 nan 0.000 0.426 16 P HA -0.190 nan 4.420 nan 0.000 0.224 16 P C 0.694 177.918 177.300 -0.127 0.000 1.142 16 P CA 1.003 64.032 63.100 -0.118 0.000 0.778 16 P CB 0.008 31.664 31.700 -0.074 0.000 0.764 17 D N -1.033 119.290 120.400 -0.128 0.000 2.347 17 D HA 0.001 4.735 4.640 0.157 0.000 0.215 17 D C 0.747 176.928 176.300 -0.198 0.000 0.976 17 D CA 0.143 54.074 54.000 -0.115 0.000 0.884 17 D CB -0.670 40.093 40.800 -0.063 0.000 0.915 17 D HN 0.044 nan 8.370 nan 0.000 0.526 18 A N 0.834 123.419 122.820 -0.391 0.000 2.425 18 A HA 0.392 4.806 4.320 0.157 0.000 0.249 18 A C 0.925 178.182 177.584 -0.546 0.000 1.084 18 A CA -0.111 51.430 52.037 -0.828 0.000 0.781 18 A CB 0.427 18.518 19.000 -1.514 0.000 1.019 18 A HN 0.202 nan 8.150 nan 0.000 0.490 19 S N 0.276 115.796 115.700 -0.300 0.000 2.506 19 S HA 0.438 5.002 4.470 0.157 0.000 0.245 19 S C -0.483 174.249 174.600 0.220 0.000 1.088 19 S CA -0.380 57.829 58.200 0.014 0.000 1.099 19 S CB -0.984 62.292 63.200 0.127 0.000 0.805 19 S HN 1.053 nan 8.310 nan 0.000 0.461 20 W N -1.065 120.229 121.300 -0.010 0.000 3.074 20 W HA 0.796 5.551 4.660 0.157 0.000 0.332 20 W C -1.391 175.121 176.519 -0.011 0.000 1.253 20 W CA -0.967 56.370 57.345 -0.014 0.000 1.180 20 W CB 0.435 29.882 29.460 -0.021 0.000 1.445 20 W HN -0.146 nan 8.180 nan 0.000 0.573 21 S N 1.229 117.024 115.700 0.158 0.000 2.451 21 S HA 0.190 4.754 4.470 0.157 0.000 0.301 21 S C 0.540 175.265 174.600 0.208 0.000 1.116 21 S CA -0.659 57.585 58.200 0.073 0.000 1.093 21 S CB 1.161 64.387 63.200 0.043 0.000 1.017 21 S HN 0.642 nan 8.310 nan 0.000 0.482 22 N N 1.679 120.477 118.700 0.163 0.000 2.120 22 N HA -0.015 4.819 4.740 0.157 0.000 0.188 22 N C 0.333 175.895 175.510 0.087 0.000 1.024 22 N CA 0.897 54.054 53.050 0.179 0.000 0.852 22 N CB 0.075 38.639 38.487 0.129 0.000 1.003 22 N HN 0.660 nan 8.380 nan 0.000 0.424 23 A N 0.293 123.144 122.820 0.052 0.000 2.488 23 A HA 0.651 5.065 4.320 0.157 0.000 0.298 23 A C -1.599 175.998 177.584 0.020 0.000 1.044 23 A CA -0.549 51.501 52.037 0.023 0.000 0.693 23 A CB 1.241 20.251 19.000 0.017 0.000 1.272 23 A HN 0.036 nan 8.150 nan 0.000 0.402 24 L N 2.279 123.510 121.223 0.014 0.000 2.409 24 L HA 0.488 4.923 4.340 0.157 0.000 0.272 24 L C -1.015 175.870 176.870 0.024 0.000 0.980 24 L CA -0.775 54.077 54.840 0.020 0.000 0.826 24 L CB 1.934 44.006 42.059 0.023 0.000 1.268 24 L HN 0.675 nan 8.230 nan 0.000 0.407 25 L N 4.961 126.200 121.223 0.027 0.000 2.260 25 L HA 0.447 4.881 4.340 0.157 0.000 0.289 25 L C -0.600 176.293 176.870 0.039 0.000 1.057 25 L CA 0.070 54.931 54.840 0.035 0.000 0.811 25 L CB 1.270 43.349 42.059 0.032 0.000 1.184 25 L HN 0.324 nan 8.230 nan 0.000 0.429 26 V N 7.342 127.286 119.914 0.050 0.000 2.284 26 V HA 0.666 4.880 4.120 0.157 0.000 0.274 26 V C 0.944 177.071 176.094 0.055 0.000 1.023 26 V CA 0.273 62.604 62.300 0.052 0.000 0.808 26 V CB 0.026 31.887 31.823 0.062 0.000 1.035 26 V HN 1.120 nan 8.190 nan 0.000 0.445 27 G N 4.768 113.595 108.800 0.044 0.000 2.602 27 G HA2 -0.267 3.787 3.960 0.157 0.000 0.310 27 G HA3 -0.267 3.787 3.960 0.157 0.000 0.310 27 G C 0.689 175.617 174.900 0.046 0.000 1.183 27 G CA 0.596 45.721 45.100 0.042 0.000 0.979 27 G HN 0.536 nan 8.290 nan 0.000 0.545 28 E N 1.554 121.785 120.200 0.051 0.000 2.447 28 E HA 0.159 4.603 4.350 0.157 0.000 0.195 28 E C 1.020 177.668 176.600 0.080 0.000 1.028 28 E CA 0.518 56.952 56.400 0.056 0.000 0.876 28 E CB 0.436 30.164 29.700 0.048 0.000 0.885 28 E HN 0.528 nan 8.360 nan 0.000 0.500 29 E N 1.231 121.489 120.200 0.096 0.000 2.223 29 E HA 0.121 4.565 4.350 0.157 0.000 0.282 29 E C -0.968 175.696 176.600 0.108 0.000 1.046 29 E CA -0.364 56.120 56.400 0.140 0.000 0.857 29 E CB 0.460 30.260 29.700 0.166 0.000 1.055 29 E HN -0.135 nan 8.360 nan 0.000 0.409 30 L N 6.622 127.907 121.223 0.103 0.000 2.282 30 L HA 0.286 4.720 4.340 0.157 0.000 0.287 30 L C -1.261 175.618 176.870 0.016 0.000 1.075 30 L CA -0.448 54.423 54.840 0.052 0.000 0.839 30 L CB 0.789 42.870 42.059 0.038 0.000 1.219 30 L HN 0.401 nan 8.230 nan 0.000 0.434 31 V N 6.719 126.631 119.914 -0.003 0.000 2.461 31 V HA 0.393 4.607 4.120 0.157 0.000 0.275 31 V C 0.433 176.462 176.094 -0.107 0.000 1.047 31 V CA -0.125 62.127 62.300 -0.081 0.000 0.955 31 V CB 1.056 32.858 31.823 -0.036 0.000 0.988 31 V HN 0.739 nan 8.190 nan 0.000 0.471 32 M N 2.831 122.307 119.600 -0.206 0.000 2.464 32 M HA 0.424 4.999 4.480 0.157 0.000 0.308 32 M C 0.012 176.205 176.300 -0.179 0.000 1.127 32 M CA -0.274 54.937 55.300 -0.149 0.000 0.913 32 M CB 2.483 34.997 32.600 -0.143 0.000 1.689 32 M HN 0.555 nan 8.290 nan 0.000 0.445 33 S N 0.828 116.481 115.700 -0.078 0.000 2.600 33 S HA 0.356 4.920 4.470 0.157 0.000 0.265 33 S C 0.396 174.923 174.600 -0.122 0.000 1.325 33 S CA -0.554 57.587 58.200 -0.098 0.000 1.002 33 S CB 0.764 63.955 63.200 -0.015 0.000 0.921 33 S HN 0.840 nan 8.310 nan 0.000 0.554 34 G N 1.832 110.541 108.800 -0.150 0.000 2.340 34 G HA2 0.324 4.378 3.960 0.157 0.000 0.245 34 G HA3 0.324 4.378 3.960 0.157 0.000 0.245 34 G C -0.364 174.495 174.900 -0.068 0.000 1.294 34 G CA -0.271 44.771 45.100 -0.097 0.000 0.896 34 G HN 0.401 nan 8.290 nan 0.000 0.522 35 M N 1.637 121.221 119.600 -0.027 0.000 2.404 35 M HA 0.457 5.031 4.480 0.157 0.000 0.338 35 M C 0.498 176.810 176.300 0.021 0.000 1.150 35 M CA -0.536 54.765 55.300 0.001 0.000 1.016 35 M CB 1.641 34.235 32.600 -0.010 0.000 1.672 35 M HN 0.711 nan 8.290 nan 0.000 0.448 36 T N -1.383 113.202 114.554 0.052 0.000 2.864 36 T HA 0.771 5.215 4.350 0.157 0.000 0.289 36 T C 0.368 175.114 174.700 0.078 0.000 1.082 36 T CA -0.520 61.626 62.100 0.077 0.000 1.009 36 T CB 1.695 70.641 68.868 0.131 0.000 1.234 36 T HN 0.608 nan 8.240 nan 0.000 0.526 37 A N 0.098 122.965 122.820 0.078 0.000 2.278 37 A HA 0.196 4.610 4.320 0.157 0.000 0.212 37 A C 0.855 178.471 177.584 0.053 0.000 1.213 37 A CA -0.175 51.891 52.037 0.047 0.000 0.840 37 A CB -1.010 18.008 19.000 0.029 0.000 0.866 37 A HN 0.903 nan 8.150 nan 0.000 0.489 38 H N 1.217 120.282 119.070 -0.008 0.000 2.582 38 H HA 0.210 4.860 4.556 0.156 0.000 0.345 38 H C -1.835 173.442 175.328 -0.086 0.000 1.104 38 H CA -1.063 54.928 56.048 -0.096 0.000 1.390 38 H CB 1.592 31.244 29.762 -0.183 0.000 1.461 38 H HN 0.113 nan 8.280 nan 0.000 0.551 39 P HA 0.076 nan 4.420 nan 0.000 0.255 39 P C 0.963 178.027 177.300 -0.394 0.000 1.248 39 P CA 0.406 62.922 63.100 -0.972 0.000 0.807 39 P CB 0.127 31.337 31.700 -0.818 0.000 1.150 40 A N 1.323 124.016 122.820 -0.212 0.000 1.940 40 A HA -0.195 4.219 4.320 0.157 0.000 0.219 40 A C 2.283 179.819 177.584 -0.081 0.000 1.176 40 A CA 2.690 54.657 52.037 -0.116 0.000 0.631 40 A CB -1.868 17.090 19.000 -0.072 0.000 0.814 40 A HN 0.389 nan 8.150 nan 0.000 0.446 41 T N -1.863 112.658 114.554 -0.054 0.000 2.788 41 T HA -0.195 4.249 4.350 0.157 0.000 0.268 41 T C 1.962 176.660 174.700 -0.004 0.000 1.044 41 T CA 1.436 63.534 62.100 -0.003 0.000 1.139 41 T CB -0.304 68.596 68.868 0.052 0.000 0.867 41 T HN 0.551 nan 8.240 nan 0.000 0.454 42 R N 1.058 121.540 120.500 -0.029 0.000 2.066 42 R HA -0.060 4.375 4.340 0.157 0.000 0.232 42 R C 2.800 179.076 176.300 -0.040 0.000 1.131 42 R CA 1.441 57.529 56.100 -0.020 0.000 0.955 42 R CB -0.395 29.883 30.300 -0.035 0.000 0.851 42 R HN 0.627 nan 8.270 nan 0.000 0.432 43 Q N 0.025 119.781 119.800 -0.073 0.000 2.061 43 Q HA -0.215 4.219 4.340 0.157 0.000 0.204 43 Q C 1.874 177.854 176.000 -0.035 0.000 0.984 43 Q CA 2.047 57.816 55.803 -0.057 0.000 0.846 43 Q CB -0.233 28.462 28.738 -0.071 0.000 0.902 43 Q HN 0.463 nan 8.270 nan 0.000 0.421 44 A N 0.861 123.662 122.820 -0.032 0.000 1.877 44 A HA -0.106 4.308 4.320 0.157 0.000 0.216 44 A C 2.324 179.902 177.584 -0.010 0.000 1.186 44 A CA 1.867 53.892 52.037 -0.020 0.000 0.620 44 A CB -1.056 17.934 19.000 -0.018 0.000 0.822 44 A HN 0.600 nan 8.150 nan 0.000 0.443 45 A N -0.289 122.529 122.820 -0.003 0.000 1.898 45 A HA -0.163 4.251 4.320 0.157 0.000 0.216 45 A C 1.914 179.499 177.584 0.002 0.000 1.181 45 A CA 1.594 53.634 52.037 0.005 0.000 0.620 45 A CB -0.580 18.430 19.000 0.016 0.000 0.819 45 A HN 0.628 nan 8.150 nan 0.000 0.442 46 E N -0.534 119.665 120.200 -0.002 0.000 2.118 46 E HA -0.184 4.260 4.350 0.157 0.000 0.195 46 E C 2.002 178.599 176.600 -0.005 0.000 0.992 46 E CA 0.834 57.232 56.400 -0.003 0.000 0.804 46 E CB -0.168 29.528 29.700 -0.007 0.000 0.741 46 E HN 0.343 nan 8.360 nan 0.000 0.458 47 R N -0.340 120.155 120.500 -0.008 0.000 2.328 47 R HA -0.039 4.395 4.340 0.157 0.000 0.207 47 R C 1.144 177.441 176.300 -0.006 0.000 1.056 47 R CA 0.827 56.922 56.100 -0.009 0.000 1.016 47 R CB -0.052 30.240 30.300 -0.013 0.000 0.872 47 R HN 0.337 nan 8.270 nan 0.000 0.471 48 G N 0.074 108.872 108.800 -0.003 0.000 2.182 48 G HA2 -0.267 3.787 3.960 0.157 0.000 0.248 48 G HA3 -0.267 3.787 3.960 0.157 0.000 0.248 48 G C 0.217 175.116 174.900 -0.002 0.000 1.042 48 G CA 0.288 45.387 45.100 -0.001 0.000 0.775 48 G HN 0.496 nan 8.290 nan 0.000 0.501 49 A N -0.959 121.859 122.820 -0.003 0.000 3.045 49 A HA 0.879 5.293 4.320 0.157 0.000 0.244 49 A C 0.849 178.430 177.584 -0.004 0.000 0.917 49 A CA 1.004 53.038 52.037 -0.005 0.000 1.075 49 A CB -0.063 18.931 19.000 -0.009 0.000 1.202 49 A HN 2.203 nan 8.150 nan 0.000 0.486 50 A N 0.552 123.372 122.820 0.001 0.000 2.565 50 A HA 0.421 4.836 4.320 0.157 0.000 0.237 50 A C 0.309 177.896 177.584 0.004 0.000 1.053 50 A CA 0.412 52.453 52.037 0.006 0.000 0.755 50 A CB -0.183 18.825 19.000 0.012 0.000 0.980 50 A HN 0.725 nan 8.150 nan 0.000 0.506 51 L N 2.978 124.204 121.223 0.005 0.000 2.360 51 L HA 0.212 4.647 4.340 0.157 0.000 0.276 51 L C 0.502 177.380 176.870 0.015 0.000 1.121 51 L CA -0.762 54.080 54.840 0.002 0.000 0.845 51 L CB 0.501 42.560 42.059 -0.001 0.000 1.143 51 L HN 0.923 nan 8.230 nan 0.000 0.452 52 D N 2.575 122.984 120.400 0.016 0.000 2.414 52 D HA 0.154 4.888 4.640 0.157 0.000 0.251 52 D C 0.962 177.292 176.300 0.050 0.000 1.252 52 D CA -0.084 53.936 54.000 0.033 0.000 0.999 52 D CB 0.821 41.644 40.800 0.039 0.000 1.093 52 D HN 0.465 nan 8.370 nan 0.000 0.515 53 A N -0.968 121.891 122.820 0.065 0.000 1.902 53 A HA -0.226 4.188 4.320 0.157 0.000 0.217 53 A C 2.192 179.844 177.584 0.113 0.000 1.181 53 A CA 2.014 54.092 52.037 0.069 0.000 0.623 53 A CB -1.381 17.651 19.000 0.053 0.000 0.818 53 A HN 0.837 nan 8.150 nan 0.000 0.443 54 H N -0.572 118.502 119.070 0.007 0.000 2.293 54 H HA -0.066 4.589 4.556 0.164 0.000 0.300 54 H C 2.312 177.642 175.328 0.003 0.000 1.082 54 H CA 1.191 57.244 56.048 0.008 0.000 1.308 54 H CB -0.026 29.744 29.762 0.013 0.000 1.375 54 H HN 0.451 nan 8.280 nan 0.000 0.495 55 A N 0.809 123.641 122.820 0.021 0.000 1.902 55 A HA -0.214 4.200 4.320 0.157 0.000 0.217 55 A C 2.322 179.904 177.584 -0.004 0.000 1.181 55 A CA 1.715 53.715 52.037 -0.061 0.000 0.623 55 A CB -0.598 18.359 19.000 -0.072 0.000 0.818 55 A HN 0.619 nan 8.150 nan 0.000 0.443 56 Q N -0.774 119.039 119.800 0.022 0.000 2.084 56 Q HA -0.135 4.299 4.340 0.157 0.000 0.202 56 Q C 2.459 178.467 176.000 0.013 0.000 0.978 56 Q CA 1.406 57.221 55.803 0.020 0.000 0.844 56 Q CB -0.389 28.368 28.738 0.033 0.000 0.898 56 Q HN 0.689 nan 8.270 nan 0.000 0.426 57 A N 0.904 123.743 122.820 0.032 0.000 1.933 57 A HA -0.150 4.264 4.320 0.157 0.000 0.218 57 A C 2.076 179.632 177.584 -0.046 0.000 1.175 57 A CA 1.034 53.072 52.037 0.002 0.000 0.628 57 A CB -0.618 18.399 19.000 0.028 0.000 0.814 57 A HN 0.273 nan 8.150 nan 0.000 0.444 58 L N -0.664 120.559 121.223 0.001 0.000 2.056 58 L HA -0.151 4.283 4.340 0.157 0.000 0.207 58 L C 2.530 179.359 176.870 -0.069 0.000 1.078 58 L CA 0.984 55.804 54.840 -0.034 0.000 0.749 58 L CB -0.528 41.548 42.059 0.028 0.000 0.901 58 L HN 0.247 nan 8.230 nan 0.000 0.433 59 V N -0.677 119.211 119.914 -0.042 0.000 2.332 59 V HA -0.266 3.949 4.120 0.157 0.000 0.248 59 V C 2.431 178.490 176.094 -0.058 0.000 1.055 59 V CA 1.566 63.843 62.300 -0.038 0.000 1.038 59 V CB -0.277 31.533 31.823 -0.023 0.000 0.651 59 V HN 0.189 nan 8.190 nan 0.000 0.450 60 V N -0.216 119.657 119.914 -0.069 0.000 2.261 60 V HA -0.275 3.939 4.120 0.157 0.000 0.246 60 V C 2.314 178.310 176.094 -0.163 0.000 1.047 60 V CA 2.179 64.431 62.300 -0.080 0.000 1.015 60 V CB -0.544 31.244 31.823 -0.059 0.000 0.642 60 V HN 0.447 nan 8.190 nan 0.000 0.446 61 L N 0.340 121.374 121.223 -0.315 0.000 2.083 61 L HA -0.109 4.325 4.340 0.157 0.000 0.209 61 L C 2.642 179.246 176.870 -0.444 0.000 1.083 61 L CA 1.684 56.120 54.840 -0.673 0.000 0.752 61 L CB -1.178 40.025 42.059 -1.427 0.000 0.899 61 L HN 0.484 nan 8.230 nan 0.000 0.433 62 G N -0.001 108.692 108.800 -0.179 0.000 2.442 62 G HA2 -0.247 3.807 3.960 0.157 0.000 0.219 62 G HA3 -0.247 3.807 3.960 0.157 0.000 0.219 62 G C 1.701 176.613 174.900 0.021 0.000 1.141 62 G CA 0.629 45.745 45.100 0.026 0.000 0.763 62 G HN 0.320 nan 8.290 nan 0.000 0.554 63 K N -0.080 120.308 120.400 -0.020 0.000 2.026 63 K HA -0.009 4.405 4.320 0.157 0.000 0.208 63 K C 2.605 179.210 176.600 0.009 0.000 1.048 63 K CA 1.071 57.358 56.287 -0.000 0.000 0.929 63 K CB -0.400 32.098 32.500 -0.003 0.000 0.713 63 K HN 0.198 nan 8.250 nan 0.000 0.439 64 V N 2.123 122.027 119.914 -0.018 0.000 2.282 64 V HA -0.317 3.897 4.120 0.157 0.000 0.249 64 V C 2.403 178.538 176.094 0.068 0.000 1.057 64 V CA 1.985 64.288 62.300 0.006 0.000 1.032 64 V CB -0.463 31.343 31.823 -0.029 0.000 0.645 64 V HN 0.368 nan 8.190 nan 0.000 0.447 65 K N 0.222 120.700 120.400 0.129 0.000 2.097 65 K HA -0.175 4.239 4.320 0.157 0.000 0.206 65 K C 2.166 178.822 176.600 0.094 0.000 1.049 65 K CA 1.522 57.910 56.287 0.168 0.000 0.933 65 K CB -0.360 32.297 32.500 0.260 0.000 0.717 65 K HN 0.428 nan 8.250 nan 0.000 0.442 66 A N 1.254 124.116 122.820 0.070 0.000 1.902 66 A HA -0.133 4.281 4.320 0.157 0.000 0.217 66 A C 2.105 179.714 177.584 0.042 0.000 1.181 66 A CA 1.431 53.497 52.037 0.048 0.000 0.623 66 A CB -0.625 18.397 19.000 0.036 0.000 0.818 66 A HN 0.327 nan 8.150 nan 0.000 0.443 67 L N -0.820 120.427 121.223 0.039 0.000 2.017 67 L HA -0.179 4.255 4.340 0.157 0.000 0.208 67 L C 2.609 179.500 176.870 0.035 0.000 1.073 67 L CA 1.100 55.960 54.840 0.032 0.000 0.745 67 L CB -0.620 41.453 42.059 0.023 0.000 0.894 67 L HN 0.361 nan 8.230 nan 0.000 0.432 68 L N -0.359 120.891 121.223 0.044 0.000 2.012 68 L HA -0.251 4.183 4.340 0.157 0.000 0.210 68 L C 2.614 179.512 176.870 0.047 0.000 1.073 68 L CA 1.514 56.381 54.840 0.044 0.000 0.748 68 L CB -0.510 41.583 42.059 0.056 0.000 0.891 68 L HN 0.289 nan 8.230 nan 0.000 0.431 69 E N -0.196 120.037 120.200 0.055 0.000 2.110 69 E HA -0.220 4.224 4.350 0.157 0.000 0.193 69 E C 2.259 178.884 176.600 0.041 0.000 0.988 69 E CA 1.048 57.480 56.400 0.052 0.000 0.804 69 E CB -0.189 29.541 29.700 0.050 0.000 0.745 69 E HN 0.518 nan 8.360 nan 0.000 0.458 70 A N 1.219 124.060 122.820 0.035 0.000 2.019 70 A HA -0.065 4.349 4.320 0.157 0.000 0.219 70 A C 2.216 179.817 177.584 0.028 0.000 1.164 70 A CA 1.532 53.586 52.037 0.028 0.000 0.644 70 A CB -0.289 18.726 19.000 0.024 0.000 0.805 70 A HN 0.263 nan 8.150 nan 0.000 0.449 71 A N -1.984 120.855 122.820 0.031 0.000 2.275 71 A HA 0.442 4.856 4.320 0.157 0.000 0.212 71 A C 1.643 179.249 177.584 0.036 0.000 1.201 71 A CA 1.049 53.104 52.037 0.031 0.000 0.843 71 A CB -0.790 18.228 19.000 0.030 0.000 0.873 71 A HN 1.842 nan 8.150 nan 0.000 0.492 72 G N -1.783 107.042 108.800 0.042 0.000 2.136 72 G HA2 -0.032 4.022 3.960 0.157 0.000 0.242 72 G HA3 -0.032 4.022 3.960 0.157 0.000 0.242 72 G C 0.682 175.627 174.900 0.075 0.000 0.989 72 G CA 0.442 45.574 45.100 0.053 0.000 0.682 72 G HN 1.297 nan 8.290 nan 0.000 0.522 73 G N -0.759 108.081 108.800 0.066 0.000 2.702 73 G HA2 0.857 4.911 3.960 0.157 0.000 0.254 73 G HA3 0.857 4.911 3.960 0.157 0.000 0.254 73 G C -0.219 174.753 174.900 0.120 0.000 1.380 73 G CA 0.023 45.155 45.100 0.054 0.000 1.042 73 G HN 1.343 nan 8.290 nan 0.000 0.557 74 H N -3.357 115.743 119.070 0.049 0.000 2.948 74 H HA 0.223 4.871 4.556 0.154 0.000 0.315 74 H C 0.933 176.297 175.328 0.060 0.000 1.360 74 H CA 0.066 56.134 56.048 0.034 0.000 1.125 74 H CB 1.041 30.811 29.762 0.013 0.000 1.844 74 H HN 0.750 nan 8.280 nan 0.000 0.529 75 V N -1.553 118.456 119.914 0.158 0.000 2.759 75 V HA 0.056 4.270 4.120 0.157 0.000 0.256 75 V C 2.153 178.381 176.094 0.224 0.000 1.080 75 V CA 1.922 64.304 62.300 0.137 0.000 1.101 75 V CB -1.253 30.506 31.823 -0.106 0.000 0.698 75 V HN 0.847 nan 8.190 nan 0.000 0.477 76 G N 0.807 109.768 108.800 0.269 0.000 2.498 76 G HA2 -0.225 3.830 3.960 0.157 0.000 0.219 76 G HA3 -0.225 3.830 3.960 0.157 0.000 0.219 76 G C 1.283 176.200 174.900 0.029 0.000 1.119 76 G CA 0.848 46.072 45.100 0.207 0.000 0.766 76 G HN 0.578 nan 8.290 nan 0.000 0.552 77 N N 0.120 118.720 118.700 -0.167 0.000 2.459 77 N HA 0.030 4.864 4.740 0.157 0.000 0.181 77 N C 0.843 176.420 175.510 0.112 0.000 1.046 77 N CA 0.092 53.099 53.050 -0.073 0.000 0.904 77 N CB -0.035 38.358 38.487 -0.156 0.000 0.964 77 N HN 0.281 nan 8.380 nan 0.000 0.444 78 L N 1.648 122.956 121.223 0.141 0.000 2.410 78 L HA -0.010 4.425 4.340 0.157 0.000 0.273 78 L C 0.994 177.968 176.870 0.174 0.000 1.144 78 L CA -0.110 54.823 54.840 0.155 0.000 0.863 78 L CB 0.271 42.494 42.059 0.274 0.000 1.140 78 L HN 0.256 nan 8.230 nan 0.000 0.463 79 Y N 1.023 121.401 120.300 0.131 0.000 2.432 79 Y HA 0.457 5.099 4.550 0.155 0.000 0.252 79 Y C 0.187 176.133 175.900 0.077 0.000 1.097 79 Y CA -0.857 57.289 58.100 0.076 0.000 1.250 79 Y CB 0.342 38.833 38.460 0.052 0.000 1.245 79 Y HN 0.410 nan 8.280 nan 0.000 0.522 80 K N 1.301 121.611 120.400 -0.150 0.000 2.542 80 K HA 0.588 5.002 4.320 0.157 0.000 0.259 80 K C -2.266 174.405 176.600 0.118 0.000 0.932 80 K CA -0.685 55.593 56.287 -0.015 0.000 0.820 80 K CB 1.809 34.226 32.500 -0.139 0.000 1.345 80 K HN 0.245 nan 8.250 nan 0.000 0.432 81 L N 3.693 124.983 121.223 0.111 0.000 2.406 81 L HA 0.425 4.859 4.340 0.157 0.000 0.270 81 L C -0.989 175.909 176.870 0.047 0.000 0.982 81 L CA -1.067 53.840 54.840 0.110 0.000 0.843 81 L CB 1.729 43.852 42.059 0.106 0.000 1.225 81 L HN 0.524 nan 8.230 nan 0.000 0.412 82 N N 2.655 121.386 118.700 0.051 0.000 2.426 82 N HA 0.462 5.296 4.740 0.157 0.000 0.275 82 N C -0.744 174.542 175.510 -0.374 0.000 1.019 82 N CA -0.272 52.696 53.050 -0.137 0.000 0.941 82 N CB 2.492 40.951 38.487 -0.046 0.000 1.123 82 N HN 0.154 nan 8.380 nan 0.000 0.486 83 V N 3.416 123.047 119.914 -0.473 0.000 2.448 83 V HA 0.386 4.600 4.120 0.157 0.000 0.295 83 V C -1.048 174.730 176.094 -0.527 0.000 1.025 83 V CA -0.723 61.354 62.300 -0.372 0.000 0.859 83 V CB 0.607 32.335 31.823 -0.160 0.000 0.988 83 V HN 0.454 nan 8.190 nan 0.000 0.431 84 Y N 3.904 124.205 120.300 0.001 0.000 2.328 84 Y HA 0.660 5.307 4.550 0.161 0.000 0.333 84 Y C 0.144 176.039 175.900 -0.007 0.000 0.958 84 Y CA -1.016 57.081 58.100 -0.006 0.000 1.167 84 Y CB 1.944 40.395 38.460 -0.016 0.000 1.151 84 Y HN 0.541 nan 8.280 nan 0.000 0.470 85 V N -0.616 119.364 119.914 0.110 0.000 2.815 85 V HA 0.557 4.771 4.120 0.157 0.000 0.314 85 V C 0.646 176.776 176.094 0.061 0.000 1.064 85 V CA -0.369 61.971 62.300 0.066 0.000 0.952 85 V CB 1.681 33.521 31.823 0.030 0.000 1.020 85 V HN 0.841 nan 8.190 nan 0.000 0.439 86 T N 0.262 114.842 114.554 0.044 0.000 3.067 86 T HA 0.235 4.679 4.350 0.157 0.000 0.261 86 T C 0.729 175.443 174.700 0.024 0.000 1.110 86 T CA 0.357 62.476 62.100 0.031 0.000 1.113 86 T CB -0.202 68.681 68.868 0.025 0.000 0.917 86 T HN 0.762 nan 8.240 nan 0.000 0.499 87 R N -0.033 120.481 120.500 0.023 0.000 2.473 87 R HA 0.494 4.928 4.340 0.157 0.000 0.303 87 R C -0.051 176.257 176.300 0.013 0.000 1.002 87 R CA -0.601 55.509 56.100 0.017 0.000 0.884 87 R CB 1.350 31.660 30.300 0.016 0.000 1.173 87 R HN -0.015 nan 8.270 nan 0.000 0.464 88 I N 2.907 123.483 120.570 0.010 0.000 2.454 88 I HA -0.215 4.049 4.170 0.157 0.000 0.254 88 I C 2.042 178.158 176.117 -0.001 0.000 1.156 88 I CA 1.595 62.898 61.300 0.004 0.000 1.433 88 I CB 0.083 38.084 38.000 0.003 0.000 1.082 88 I HN 0.846 nan 8.210 nan 0.000 0.432 89 A N -0.460 122.361 122.820 0.002 0.000 2.076 89 A HA -0.212 4.202 4.320 0.157 0.000 0.220 89 A C 1.779 179.362 177.584 -0.001 0.000 1.160 89 A CA 1.909 53.946 52.037 0.000 0.000 0.653 89 A CB -0.691 18.311 19.000 0.004 0.000 0.801 89 A HN 0.460 nan 8.150 nan 0.000 0.455 90 D N -0.169 120.232 120.400 0.003 0.000 2.349 90 D HA -0.042 4.692 4.640 0.157 0.000 0.224 90 D C 1.851 178.145 176.300 -0.009 0.000 1.029 90 D CA 0.913 54.915 54.000 0.003 0.000 0.879 90 D CB -0.075 40.734 40.800 0.014 0.000 0.906 90 D HN 0.811 nan 8.370 nan 0.000 0.528 91 K N 0.642 121.032 120.400 -0.016 0.000 2.103 91 K HA -0.171 4.243 4.320 0.157 0.000 0.207 91 K C 0.930 177.504 176.600 -0.042 0.000 1.048 91 K CA 1.217 57.486 56.287 -0.029 0.000 0.930 91 K CB -0.037 32.444 32.500 -0.031 0.000 0.716 91 K HN -0.127 nan 8.250 nan 0.000 0.444 92 D N 1.060 121.436 120.400 -0.041 0.000 2.269 92 D HA -0.001 4.733 4.640 0.157 0.000 0.208 92 D C 1.938 178.189 176.300 -0.082 0.000 0.963 92 D CA 1.191 55.157 54.000 -0.057 0.000 0.864 92 D CB 0.008 40.781 40.800 -0.045 0.000 0.936 92 D HN 0.434 nan 8.370 nan 0.000 0.505 93 A N 0.555 123.335 122.820 -0.066 0.000 1.897 93 A HA -0.113 4.301 4.320 0.157 0.000 0.215 93 A C 2.060 179.571 177.584 -0.122 0.000 1.181 93 A CA 0.720 52.701 52.037 -0.094 0.000 0.620 93 A CB -0.397 18.602 19.000 -0.001 0.000 0.821 93 A HN 0.076 nan 8.150 nan 0.000 0.443 94 I N 0.533 121.068 120.570 -0.058 0.000 2.226 94 I HA -0.149 4.115 4.170 0.157 0.000 0.245 94 I C 2.655 178.739 176.117 -0.055 0.000 1.100 94 I CA 1.133 62.410 61.300 -0.040 0.000 1.374 94 I CB -1.177 36.808 38.000 -0.025 0.000 1.057 94 I HN 0.297 nan 8.210 nan 0.000 0.413 95 G N 0.050 108.803 108.800 -0.078 0.000 2.476 95 G HA2 -0.287 3.767 3.960 0.157 0.000 0.218 95 G HA3 -0.287 3.767 3.960 0.157 0.000 0.218 95 G C 1.955 176.800 174.900 -0.092 0.000 1.164 95 G CA 0.769 45.814 45.100 -0.091 0.000 0.768 95 G HN 0.286 nan 8.290 nan 0.000 0.560 96 R N 0.326 120.719 120.500 -0.178 0.000 2.081 96 R HA 0.005 4.439 4.340 0.157 0.000 0.235 96 R C 3.092 179.265 176.300 -0.211 0.000 1.131 96 R CA 1.135 57.080 56.100 -0.259 0.000 0.960 96 R CB -0.398 29.573 30.300 -0.549 0.000 0.856 96 R HN 0.365 nan 8.270 nan 0.000 0.436 97 A N 1.230 123.913 122.820 -0.229 0.000 1.883 97 A HA -0.206 4.208 4.320 0.157 0.000 0.217 97 A C 2.104 179.791 177.584 0.171 0.000 1.186 97 A CA 1.391 53.472 52.037 0.074 0.000 0.624 97 A CB -0.435 18.633 19.000 0.113 0.000 0.822 97 A HN 0.245 nan 8.150 nan 0.000 0.444 98 R N -0.959 119.657 120.500 0.193 0.000 2.081 98 R HA -0.125 4.309 4.340 0.157 0.000 0.235 98 R C 2.445 179.119 176.300 0.624 0.000 1.131 98 R CA 1.378 57.753 56.100 0.457 0.000 0.960 98 R CB -0.309 30.245 30.300 0.424 0.000 0.856 98 R HN 0.574 nan 8.270 nan 0.000 0.436 99 Q N 0.650 120.680 119.800 0.383 0.000 2.135 99 Q HA -0.188 4.246 4.340 0.157 0.000 0.204 99 Q C 1.841 178.040 176.000 0.331 0.000 0.981 99 Q CA 1.592 57.641 55.803 0.410 0.000 0.856 99 Q CB -0.019 28.841 28.738 0.205 0.000 0.902 99 Q HN 0.527 nan 8.270 nan 0.000 0.425 100 E N -0.349 120.004 120.200 0.255 0.000 2.072 100 E HA -0.117 4.328 4.350 0.157 0.000 0.190 100 E C 1.725 178.431 176.600 0.178 0.000 0.982 100 E CA 0.501 57.023 56.400 0.202 0.000 0.803 100 E CB -0.174 29.654 29.700 0.213 0.000 0.755 100 E HN 0.185 nan 8.360 nan 0.000 0.453 101 F N 0.367 120.320 119.950 0.005 0.000 2.171 101 F HA -0.119 4.495 4.527 0.146 0.000 0.300 101 F C 1.081 176.688 175.800 -0.321 0.000 1.090 101 F CA 1.106 58.982 58.000 -0.207 0.000 1.293 101 F CB 0.117 38.897 39.000 -0.366 0.000 1.013 101 F HN -0.107 nan 8.300 nan 0.000 0.486 102 F N 0.062 120.083 119.950 0.118 0.000 2.798 102 F HA 0.379 4.988 4.527 0.136 0.000 0.291 102 F C 1.779 177.505 175.800 -0.123 0.000 1.174 102 F CA 0.144 58.079 58.000 -0.108 0.000 1.392 102 F CB -1.088 37.782 39.000 -0.217 0.000 0.966 102 F HN 0.024 nan 8.300 nan 0.000 0.509 103 A N 0.239 123.094 122.820 0.059 0.000 2.024 103 A HA -0.095 4.319 4.320 0.157 0.000 0.220 103 A C 2.488 180.073 177.584 0.002 0.000 1.164 103 A CA 1.741 53.807 52.037 0.049 0.000 0.643 103 A CB -1.002 18.020 19.000 0.038 0.000 0.806 103 A HN 0.465 nan 8.150 nan 0.000 0.451 104 G N -1.099 107.681 108.800 -0.034 0.000 2.985 104 G HA2 0.314 4.368 3.960 0.157 0.000 0.209 104 G HA3 0.314 4.368 3.960 0.157 0.000 0.209 104 G C 0.428 175.301 174.900 -0.045 0.000 1.165 104 G CA 0.528 45.603 45.100 -0.042 0.000 0.776 104 G HN 0.790 nan 8.290 nan 0.000 0.541 105 Q N -2.243 117.514 119.800 -0.071 0.000 2.462 105 Q HA 0.558 4.992 4.340 0.157 0.000 0.285 105 Q C 0.386 176.260 176.000 -0.209 0.000 1.035 105 Q CA -0.588 55.146 55.803 -0.115 0.000 0.799 105 Q CB 1.275 29.950 28.738 -0.105 0.000 1.452 105 Q HN -0.056 nan 8.270 nan 0.000 0.404 106 G N 0.682 109.388 108.800 -0.156 0.000 2.595 106 G HA2 0.076 4.130 3.960 0.157 0.000 0.213 106 G HA3 0.076 4.130 3.960 0.157 0.000 0.213 106 G C 0.045 174.857 174.900 -0.147 0.000 1.141 106 G CA 0.346 45.378 45.100 -0.114 0.000 0.806 106 G HN 0.517 nan 8.290 nan 0.000 0.530 107 T N 1.632 116.066 114.554 -0.200 0.000 2.744 107 T HA 0.544 4.988 4.350 0.157 0.000 0.291 107 T C -0.919 173.594 174.700 -0.313 0.000 0.957 107 T CA -0.299 61.725 62.100 -0.126 0.000 1.002 107 T CB 1.115 69.944 68.868 -0.064 0.000 0.919 107 T HN 0.032 nan 8.240 nan 0.000 0.468 108 F N 3.267 123.095 119.950 -0.204 0.000 2.399 108 F HA 0.447 4.993 4.527 0.030 0.000 0.328 108 F C -1.682 173.953 175.800 -0.275 0.000 1.084 108 F CA -2.497 55.273 58.000 -0.383 0.000 1.053 108 F CB 0.394 39.218 39.000 -0.293 0.000 1.209 108 F HN 0.349 nan 8.300 nan 0.000 0.502 109 P HA 0.109 nan 4.420 nan 0.000 0.269 109 P C -0.858 176.462 177.300 0.033 0.000 1.217 109 P CA -0.315 62.777 63.100 -0.013 0.000 0.783 109 P CB 0.348 32.055 31.700 0.012 0.000 0.898 110 A N 1.514 124.362 122.820 0.048 0.000 2.448 110 A HA 0.455 4.869 4.320 0.157 0.000 0.239 110 A C 0.402 177.993 177.584 0.012 0.000 1.080 110 A CA 0.547 52.599 52.037 0.024 0.000 0.779 110 A CB -0.241 18.773 19.000 0.024 0.000 1.026 110 A HN 0.473 nan 8.150 nan 0.000 0.499 111 S N -1.108 114.585 115.700 -0.012 0.000 2.537 111 S HA 0.681 5.245 4.470 0.157 0.000 0.270 111 S C -0.859 173.714 174.600 -0.045 0.000 1.142 111 S CA -0.375 57.810 58.200 -0.024 0.000 0.870 111 S CB 1.572 64.757 63.200 -0.025 0.000 1.112 111 S HN 0.945 nan 8.310 nan 0.000 0.466 112 T N 3.465 117.979 114.554 -0.066 0.000 2.848 112 T HA 0.604 5.048 4.350 0.157 0.000 0.285 112 T C -1.272 173.348 174.700 -0.132 0.000 0.995 112 T CA -0.424 61.628 62.100 -0.081 0.000 0.970 112 T CB 1.222 70.049 68.868 -0.068 0.000 0.976 112 T HN 0.585 nan 8.240 nan 0.000 0.441 113 L N 4.666 125.825 121.223 -0.107 0.000 2.406 113 L HA 0.845 5.279 4.340 0.157 0.000 0.272 113 L C -0.930 175.895 176.870 -0.075 0.000 0.980 113 L CA -0.783 53.985 54.840 -0.120 0.000 0.831 113 L CB 1.056 43.065 42.059 -0.083 0.000 1.253 113 L HN 0.591 nan 8.230 nan 0.000 0.406 114 V N 0.838 120.714 119.914 -0.064 0.000 3.078 114 V HA 0.575 4.789 4.120 0.157 0.000 0.311 114 V C -0.788 175.337 176.094 0.052 0.000 1.138 114 V CA -0.817 61.489 62.300 0.011 0.000 1.007 114 V CB 1.918 33.774 31.823 0.054 0.000 1.045 114 V HN 0.832 nan 8.190 nan 0.000 0.432 115 E N 1.792 122.022 120.200 0.049 0.000 2.167 115 E HA 0.543 4.987 4.350 0.157 0.000 0.284 115 E C -0.291 176.349 176.600 0.066 0.000 1.016 115 E CA -0.578 55.854 56.400 0.054 0.000 0.817 115 E CB 1.735 31.452 29.700 0.029 0.000 1.080 115 E HN 0.964 nan 8.360 nan 0.000 0.397 116 V N 1.814 121.775 119.914 0.079 0.000 3.134 116 V HA 0.313 4.527 4.120 0.157 0.000 0.313 116 V C 0.952 177.054 176.094 0.014 0.000 1.069 116 V CA 0.178 62.504 62.300 0.044 0.000 1.048 116 V CB 1.535 33.374 31.823 0.027 0.000 1.119 116 V HN 0.729 nan 8.190 nan 0.000 0.461 117 S N -0.259 115.435 115.700 -0.009 0.000 2.524 117 S HA 0.516 5.080 4.470 0.157 0.000 0.216 117 S C 0.756 175.341 174.600 -0.024 0.000 0.987 117 S CA 0.294 58.486 58.200 -0.013 0.000 0.909 117 S CB -0.244 62.946 63.200 -0.017 0.000 0.781 117 S HN 1.929 nan 8.310 nan 0.000 0.521 118 G N 0.270 109.047 108.800 -0.039 0.000 2.616 118 G HA2 0.549 4.603 3.960 0.157 0.000 0.294 118 G HA3 0.549 4.603 3.960 0.157 0.000 0.294 118 G C -1.588 173.265 174.900 -0.078 0.000 1.489 118 G CA -0.940 44.128 45.100 -0.052 0.000 0.836 118 G HN 0.231 nan 8.290 nan 0.000 0.527 119 L N 0.754 121.930 121.223 -0.078 0.000 2.279 119 L HA 0.481 4.915 4.340 0.157 0.000 0.262 119 L C 1.922 178.686 176.870 -0.176 0.000 1.019 119 L CA -1.169 53.604 54.840 -0.110 0.000 0.823 119 L CB 2.055 44.086 42.059 -0.047 0.000 1.358 119 L HN 0.578 nan 8.230 nan 0.000 0.432 120 V N -2.884 116.863 119.914 -0.278 0.000 2.720 120 V HA -0.035 4.179 4.120 0.157 0.000 0.256 120 V C 0.159 175.749 176.094 -0.842 0.000 1.082 120 V CA 1.156 63.131 62.300 -0.543 0.000 1.101 120 V CB -0.910 30.505 31.823 -0.680 0.000 0.693 120 V HN 0.371 nan 8.190 nan 0.000 0.479 121 F N 0.124 119.990 119.950 -0.141 0.000 2.563 121 F HA 0.612 5.233 4.527 0.156 0.000 0.316 121 F C -1.480 174.278 175.800 -0.070 0.000 1.076 121 F CA -2.407 55.506 58.000 -0.145 0.000 0.921 121 F CB 1.562 40.399 39.000 -0.271 0.000 1.209 121 F HN -0.243 nan 8.300 nan 0.000 0.462 122 P HA -0.093 nan 4.420 nan 0.000 0.223 122 P C 0.463 177.810 177.300 0.080 0.000 1.151 122 P CA 1.274 64.419 63.100 0.074 0.000 0.787 122 P CB 0.317 32.054 31.700 0.061 0.000 0.788 123 E N -0.406 119.860 120.200 0.111 0.000 2.427 123 E HA 0.056 4.500 4.350 0.157 0.000 0.196 123 E C 0.738 177.389 176.600 0.085 0.000 1.028 123 E CA 0.104 56.556 56.400 0.088 0.000 0.864 123 E CB -0.477 29.277 29.700 0.090 0.000 0.813 123 E HN 0.308 nan 8.360 nan 0.000 0.514 124 L N 1.053 122.339 121.223 0.104 0.000 2.416 124 L HA 0.124 4.558 4.340 0.157 0.000 0.272 124 L C 0.937 177.843 176.870 0.060 0.000 1.161 124 L CA 0.032 54.927 54.840 0.091 0.000 0.845 124 L CB 0.720 42.844 42.059 0.107 0.000 1.119 124 L HN 0.131 nan 8.230 nan 0.000 0.464 125 L N 3.553 124.809 121.223 0.055 0.000 2.672 125 L HA 0.311 4.746 4.340 0.157 0.000 0.236 125 L C -0.007 176.892 176.870 0.049 0.000 1.092 125 L CA 0.154 55.022 54.840 0.046 0.000 0.887 125 L CB 1.077 43.160 42.059 0.041 0.000 1.168 125 L HN 0.416 nan 8.230 nan 0.000 0.502 126 V N -0.132 119.815 119.914 0.055 0.000 3.077 126 V HA 0.438 4.652 4.120 0.157 0.000 0.299 126 V C -1.915 174.221 176.094 0.070 0.000 1.276 126 V CA -0.378 61.958 62.300 0.060 0.000 0.993 126 V CB 2.743 34.589 31.823 0.039 0.000 1.076 126 V HN 0.200 nan 8.190 nan 0.000 0.434 127 E N 4.655 124.917 120.200 0.104 0.000 2.292 127 E HA 0.688 5.132 4.350 0.157 0.000 0.272 127 E C -1.773 174.913 176.600 0.142 0.000 0.881 127 E CA -0.668 55.800 56.400 0.114 0.000 0.754 127 E CB 2.122 31.888 29.700 0.110 0.000 1.201 127 E HN 0.699 nan 8.360 nan 0.000 0.425 128 I N 2.932 123.545 120.570 0.072 0.000 2.436 128 I HA 0.270 4.534 4.170 0.157 0.000 0.289 128 I C -0.925 175.209 176.117 0.028 0.000 1.010 128 I CA -0.956 60.362 61.300 0.031 0.000 1.098 128 I CB 1.883 39.871 38.000 -0.020 0.000 1.266 128 I HN 0.488 nan 8.210 nan 0.000 0.434 129 D N 5.803 126.233 120.400 0.049 0.000 2.373 129 D HA 0.538 5.272 4.640 0.157 0.000 0.227 129 D C -0.563 175.678 176.300 -0.098 0.000 1.091 129 D CA -0.050 53.935 54.000 -0.025 0.000 0.840 129 D CB 1.467 42.335 40.800 0.114 0.000 1.060 129 D HN 0.600 nan 8.370 nan 0.000 0.502 130 A N 3.734 126.425 122.820 -0.214 0.000 2.317 130 A HA 0.637 5.051 4.320 0.157 0.000 0.327 130 A C -1.215 176.150 177.584 -0.365 0.000 1.178 130 A CA -0.756 51.194 52.037 -0.146 0.000 0.817 130 A CB 0.582 19.543 19.000 -0.065 0.000 1.189 130 A HN 0.553 nan 8.150 nan 0.000 0.489 131 W N 1.222 122.368 121.300 -0.256 0.000 2.587 131 W HA 0.667 5.419 4.660 0.153 0.000 0.324 131 W C 0.109 176.266 176.519 -0.603 0.000 1.040 131 W CA -0.038 57.036 57.345 -0.451 0.000 1.222 131 W CB 2.040 31.071 29.460 -0.715 0.000 1.381 131 W HN 0.972 nan 8.180 nan 0.000 0.483 132 A N 3.075 125.857 122.820 -0.064 0.000 2.587 132 A HA 0.941 5.355 4.320 0.157 0.000 0.293 132 A C -1.162 176.615 177.584 0.322 0.000 1.087 132 A CA -1.181 50.929 52.037 0.122 0.000 0.692 132 A CB 1.738 20.779 19.000 0.067 0.000 1.291 132 A HN 0.670 nan 8.150 nan 0.000 0.407 133 R N 1.046 121.739 120.500 0.323 0.000 2.575 133 R HA 0.444 4.878 4.340 0.157 0.000 0.293 133 R C 0.032 176.387 176.300 0.092 0.000 0.983 133 R CA -0.712 55.508 56.100 0.201 0.000 0.887 133 R CB 1.613 32.011 30.300 0.164 0.000 1.184 133 R HN 0.678 nan 8.270 nan 0.000 0.445 134 L N 1.602 122.861 121.223 0.059 0.000 2.465 134 L HA -0.091 4.343 4.340 0.157 0.000 0.224 134 L C 0.882 177.770 176.870 0.030 0.000 1.145 134 L CA 0.966 55.820 54.840 0.023 0.000 0.834 134 L CB -0.212 41.867 42.059 0.034 0.000 0.944 134 L HN 0.655 nan 8.230 nan 0.000 0.451 135 D N 0.301 120.724 120.400 0.039 0.000 2.424 135 D HA 0.118 4.853 4.640 0.157 0.000 0.220 135 D C 0.401 176.723 176.300 0.038 0.000 1.150 135 D CA -0.155 53.868 54.000 0.039 0.000 0.831 135 D CB -0.120 40.698 40.800 0.030 0.000 0.981 135 D HN 0.389 nan 8.370 nan 0.000 0.500 136 I N -3.611 116.983 120.570 0.040 0.000 2.892 136 I HA 0.707 4.972 4.170 0.157 0.000 0.306 136 I C -1.643 174.516 176.117 0.069 0.000 1.078 136 I CA -1.052 60.276 61.300 0.046 0.000 1.032 136 I CB 2.783 40.805 38.000 0.037 0.000 1.229 136 I HN -0.340 nan 8.210 nan 0.000 0.435 137 D N 3.672 124.127 120.400 0.091 0.000 2.479 137 D HA 0.301 5.035 4.640 0.157 0.000 0.246 137 D C 0.117 176.470 176.300 0.089 0.000 1.336 137 D CA -0.449 53.639 54.000 0.145 0.000 0.967 137 D CB 1.965 42.894 40.800 0.215 0.000 1.275 137 D HN 0.587 nan 8.370 nan 0.000 0.577 138 L N 3.213 124.481 121.223 0.075 0.000 2.191 138 L HA 0.004 4.438 4.340 0.157 0.000 0.212 138 L C 2.419 179.290 176.870 0.002 0.000 1.103 138 L CA 1.682 56.539 54.840 0.027 0.000 0.769 138 L CB -0.564 41.493 42.059 -0.003 0.000 0.908 138 L HN 0.623 nan 8.230 nan 0.000 0.438 139 A N -0.575 122.255 122.820 0.016 0.000 2.024 139 A HA -0.221 4.193 4.320 0.157 0.000 0.220 139 A C 2.034 179.616 177.584 -0.002 0.000 1.164 139 A CA 1.667 53.700 52.037 -0.006 0.000 0.643 139 A CB -0.594 18.407 19.000 0.003 0.000 0.806 139 A HN 0.510 nan 8.150 nan 0.000 0.451 140 N N -0.302 118.406 118.700 0.013 0.000 2.443 140 N HA -0.112 4.722 4.740 0.157 0.000 0.184 140 N C 1.335 176.846 175.510 0.002 0.000 1.037 140 N CA 1.330 54.386 53.050 0.009 0.000 0.896 140 N CB -0.684 37.813 38.487 0.017 0.000 0.959 140 N HN 0.561 nan 8.380 nan 0.000 0.442 141 C N 0.740 120.039 119.300 -0.001 0.000 2.481 141 C HA 0.071 4.625 4.460 0.157 0.000 0.275 141 C C 0.423 175.410 174.990 -0.005 0.000 1.419 141 C CA -0.876 58.140 59.018 -0.003 0.000 1.773 141 C CB -0.842 26.895 27.740 -0.004 0.000 1.862 141 C HN 0.262 nan 8.230 nan 0.000 0.530 142 D N 2.311 122.705 120.400 -0.010 0.000 2.493 142 D HA 0.208 4.942 4.640 0.157 0.000 0.240 142 D C 0.420 176.719 176.300 -0.002 0.000 1.142 142 D CA 0.814 54.809 54.000 -0.009 0.000 0.872 142 D CB 0.400 41.190 40.800 -0.016 0.000 1.173 142 D HN 0.689 nan 8.370 nan 0.000 0.467 143 E N 0.000 120.202 120.200 0.003 0.000 2.725 143 E HA 0.000 4.444 4.350 0.157 0.000 0.291 143 E CA 0.000 56.403 56.400 0.005 0.000 0.976 143 E CB 0.000 29.703 29.700 0.005 0.000 0.812 143 E HN 0.000 nan 8.360 nan 0.000 0.440