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 3jqj_1_B DATA FIRST_RESID 9 DATA SEQUENCE GRPRMVDVTE KPETFRTATA EAFVELTEEA LSALEKGGVG KGDPLVVAQL DATA SEQUENCE AGILAAKKTA DLIPLCHPLP LTGVEVRVEL LKAEKRVRIE ATVKTKAETG DATA SEQUENCE VEMEAMTACA VAALTVYDML KAASKGLVIS QVRLLHKAGG KSGEWRREQ 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 9 G HA2 0.000 nan 3.960 nan 0.000 0.244 9 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 9 G C 0.000 174.895 174.900 -0.009 0.000 0.946 9 G CA 0.000 45.096 45.100 -0.007 0.000 0.502 10 R N 1.130 121.624 120.500 -0.009 0.000 2.528 10 R HA 0.663 5.003 4.340 0.000 0.000 0.271 10 R C -2.593 173.699 176.300 -0.014 0.000 1.056 10 R CA -1.095 54.999 56.100 -0.011 0.000 1.117 10 R CB -0.099 30.195 30.300 -0.010 0.000 1.085 10 R HN -0.076 nan 8.270 nan 0.000 0.530 11 P HA 0.099 nan 4.420 nan 0.000 0.269 11 P C -1.222 176.062 177.300 -0.026 0.000 1.209 11 P CA -0.216 62.870 63.100 -0.022 0.000 0.776 11 P CB 0.542 32.228 31.700 -0.024 0.000 0.876 12 R N 1.016 121.496 120.500 -0.033 0.000 2.664 12 R HA 0.516 4.856 4.340 0.000 0.000 0.266 12 R C -1.241 175.021 176.300 -0.063 0.000 1.046 12 R CA -0.923 55.153 56.100 -0.039 0.000 0.885 12 R CB 0.938 31.224 30.300 -0.022 0.000 1.254 12 R HN 0.338 nan 8.270 nan 0.000 0.465 13 M N 3.795 123.339 119.600 -0.093 0.000 2.151 13 M HA 0.205 4.685 4.480 0.000 0.000 0.349 13 M C -0.688 175.564 176.300 -0.080 0.000 1.284 13 M CA -0.777 54.406 55.300 -0.195 0.000 1.173 13 M CB 1.050 33.478 32.600 -0.287 0.000 1.469 13 M HN 0.561 nan 8.290 nan 0.000 0.439 14 V N 4.365 124.286 119.914 0.013 0.000 2.742 14 V HA -0.165 3.955 4.120 0.000 0.000 0.302 14 V C 0.503 176.725 176.094 0.213 0.000 1.133 14 V CA 0.699 63.070 62.300 0.119 0.000 1.284 14 V CB -0.312 31.600 31.823 0.148 0.000 0.850 14 V HN 0.740 nan 8.190 nan 0.000 0.494 15 D N 4.712 125.177 120.400 0.108 0.000 2.338 15 D HA 0.219 4.859 4.640 0.000 0.000 0.255 15 D C 0.476 176.812 176.300 0.059 0.000 1.237 15 D CA -0.060 53.992 54.000 0.088 0.000 0.883 15 D CB 1.246 42.072 40.800 0.043 0.000 1.087 15 D HN 0.441 nan 8.370 nan 0.000 0.485 16 V N 1.164 121.104 119.914 0.043 0.000 3.078 16 V HA 0.166 4.286 4.120 0.000 0.000 0.344 16 V C 1.459 177.538 176.094 -0.024 0.000 1.409 16 V CA -0.196 62.088 62.300 -0.028 0.000 1.146 16 V CB -0.082 31.661 31.823 -0.134 0.000 1.126 16 V HN 0.393 nan 8.190 nan 0.000 0.513 17 T N 0.977 115.533 114.554 0.003 0.000 2.699 17 T HA -0.158 4.192 4.350 0.000 0.000 0.268 17 T C 1.486 176.182 174.700 -0.007 0.000 1.036 17 T CA 2.295 64.397 62.100 0.003 0.000 1.147 17 T CB -0.200 68.675 68.868 0.012 0.000 0.862 17 T HN 0.644 nan 8.240 nan 0.000 0.446 18 E N 0.811 121.006 120.200 -0.009 0.000 2.489 18 E HA 0.103 4.453 4.350 0.000 0.000 0.193 18 E C 0.329 176.918 176.600 -0.019 0.000 1.057 18 E CA 0.171 56.563 56.400 -0.012 0.000 0.866 18 E CB 0.170 29.865 29.700 -0.009 0.000 0.916 18 E HN 0.487 nan 8.360 nan 0.000 0.500 19 K N 2.497 122.881 120.400 -0.027 0.000 2.218 19 K HA 0.167 4.487 4.320 0.000 0.000 0.276 19 K C -2.254 174.325 176.600 -0.036 0.000 1.022 19 K CA -1.630 54.636 56.287 -0.035 0.000 0.946 19 K CB 0.701 33.172 32.500 -0.047 0.000 1.000 19 K HN -0.073 nan 8.250 nan 0.000 0.468 20 P HA 0.043 nan 4.420 nan 0.000 0.275 20 P C -1.003 176.269 177.300 -0.047 0.000 1.228 20 P CA -0.130 62.945 63.100 -0.042 0.000 0.786 20 P CB 0.739 32.411 31.700 -0.047 0.000 0.927 21 E N 0.923 121.096 120.200 -0.045 0.000 2.316 21 E HA 0.305 4.655 4.350 0.000 0.000 0.275 21 E C 0.232 176.792 176.600 -0.068 0.000 1.029 21 E CA 0.040 56.419 56.400 -0.036 0.000 0.871 21 E CB 0.634 30.325 29.700 -0.015 0.000 1.022 21 E HN 0.521 nan 8.360 nan 0.000 0.418 22 T N -0.473 114.055 114.554 -0.042 0.000 2.864 22 T HA 0.410 4.760 4.350 0.000 0.000 0.299 22 T C -0.316 174.436 174.700 0.087 0.000 1.166 22 T CA -0.858 61.190 62.100 -0.087 0.000 1.007 22 T CB 0.470 69.294 68.868 -0.073 0.000 1.219 22 T HN 0.273 nan 8.240 nan 0.000 0.506 23 F N 1.475 121.426 119.950 0.002 0.000 2.541 23 F HA 0.407 4.934 4.527 0.000 0.000 0.378 23 F C 1.390 177.196 175.800 0.011 0.000 1.068 23 F CA -0.762 57.243 58.000 0.008 0.000 1.199 23 F CB 0.596 39.604 39.000 0.013 0.000 1.091 23 F HN 0.267 nan 8.300 nan 0.000 0.555 24 R N 1.451 122.070 120.500 0.198 0.000 2.807 24 R HA 0.601 4.941 4.340 0.000 0.000 0.276 24 R C -0.672 175.680 176.300 0.086 0.000 0.979 24 R CA -0.861 55.305 56.100 0.110 0.000 0.928 24 R CB 2.447 32.786 30.300 0.065 0.000 1.191 24 R HN 0.525 nan 8.270 nan 0.000 0.471 25 T N -0.025 114.579 114.554 0.083 0.000 2.894 25 T HA 0.787 5.137 4.350 0.000 0.000 0.309 25 T C -1.908 172.850 174.700 0.097 0.000 1.208 25 T CA -0.482 61.674 62.100 0.094 0.000 1.016 25 T CB 1.675 70.625 68.868 0.137 0.000 1.192 25 T HN 0.686 nan 8.240 nan 0.000 0.491 26 A N 2.266 125.149 122.820 0.105 0.000 2.547 26 A HA 0.751 5.071 4.320 0.000 0.000 0.297 26 A C -0.718 176.943 177.584 0.128 0.000 1.056 26 A CA -0.656 51.447 52.037 0.109 0.000 0.688 26 A CB 1.904 20.934 19.000 0.049 0.000 1.282 26 A HN 0.757 nan 8.150 nan 0.000 0.400 27 T N 1.054 115.711 114.554 0.171 0.000 2.881 27 T HA 0.783 5.133 4.350 0.000 0.000 0.290 27 T C -0.147 174.631 174.700 0.130 0.000 1.000 27 T CA 0.262 62.444 62.100 0.136 0.000 0.978 27 T CB 1.607 70.564 68.868 0.149 0.000 0.997 27 T HN 1.654 nan 8.240 nan 0.000 0.443 28 A N 2.772 125.639 122.820 0.078 0.000 2.530 28 A HA 0.987 5.307 4.320 0.000 0.000 0.288 28 A C -0.970 176.627 177.584 0.021 0.000 1.172 28 A CA -0.924 51.154 52.037 0.069 0.000 0.733 28 A CB 1.653 20.683 19.000 0.049 0.000 1.320 28 A HN 0.896 nan 8.150 nan 0.000 0.419 29 E N -0.945 119.259 120.200 0.006 0.000 2.449 29 E HA 0.795 5.145 4.350 0.000 0.000 0.278 29 E C -0.875 175.659 176.600 -0.109 0.000 0.992 29 E CA -0.788 55.554 56.400 -0.096 0.000 0.807 29 E CB 1.983 31.605 29.700 -0.130 0.000 1.350 29 E HN 1.646 nan 8.360 nan 0.000 0.462 30 A N 0.730 123.379 122.820 -0.285 0.000 2.612 30 A HA 0.720 5.040 4.320 0.000 0.000 0.293 30 A C -1.951 175.380 177.584 -0.423 0.000 1.075 30 A CA -0.806 51.132 52.037 -0.166 0.000 0.680 30 A CB 1.021 19.989 19.000 -0.054 0.000 1.279 30 A HN 0.442 nan 8.150 nan 0.000 0.411 31 F N -0.235 119.730 119.950 0.026 0.000 2.588 31 F HA 0.679 5.206 4.527 0.000 0.000 0.314 31 F C -0.149 175.670 175.800 0.031 0.000 1.069 31 F CA -0.808 57.209 58.000 0.027 0.000 0.931 31 F CB 2.606 41.620 39.000 0.024 0.000 1.260 31 F HN 0.311 nan 8.300 nan 0.000 0.465 32 V N 1.601 121.647 119.914 0.220 0.000 2.443 32 V HA 0.302 4.422 4.120 0.000 0.000 0.293 32 V C -0.651 175.531 176.094 0.148 0.000 1.021 32 V CA -0.985 61.408 62.300 0.155 0.000 0.848 32 V CB 1.511 33.406 31.823 0.120 0.000 0.998 32 V HN 0.683 nan 8.190 nan 0.000 0.424 33 E N 5.217 125.490 120.200 0.123 0.000 2.229 33 E HA 0.517 4.868 4.350 0.000 0.000 0.283 33 E C -0.938 175.709 176.600 0.078 0.000 1.030 33 E CA -0.394 56.060 56.400 0.089 0.000 0.836 33 E CB 1.679 31.415 29.700 0.061 0.000 1.068 33 E HN 0.498 nan 8.360 nan 0.000 0.401 34 L N 2.077 123.337 121.223 0.063 0.000 2.360 34 L HA 0.372 4.712 4.340 0.000 0.000 0.271 34 L C 0.878 177.770 176.870 0.036 0.000 1.057 34 L CA -0.800 54.070 54.840 0.049 0.000 0.803 34 L CB 1.206 43.289 42.059 0.041 0.000 1.207 34 L HN 0.585 nan 8.230 nan 0.000 0.445 35 T N -3.170 111.402 114.554 0.030 0.000 2.881 35 T HA 0.191 4.541 4.350 0.000 0.000 0.278 35 T C 0.708 175.417 174.700 0.015 0.000 0.982 35 T CA -0.603 61.510 62.100 0.022 0.000 0.989 35 T CB 1.761 70.641 68.868 0.019 0.000 1.058 35 T HN 0.585 nan 8.240 nan 0.000 0.529 36 E N 0.281 120.488 120.200 0.011 0.000 2.106 36 E HA -0.088 4.262 4.350 0.000 0.000 0.192 36 E C 1.844 178.447 176.600 0.005 0.000 0.984 36 E CA 1.323 57.728 56.400 0.008 0.000 0.806 36 E CB -0.297 29.407 29.700 0.007 0.000 0.750 36 E HN 0.782 nan 8.360 nan 0.000 0.458 37 E N 0.050 120.252 120.200 0.003 0.000 2.047 37 E HA -0.095 4.255 4.350 0.000 0.000 0.191 37 E C 1.956 178.553 176.600 -0.005 0.000 0.987 37 E CA 1.276 57.675 56.400 -0.002 0.000 0.799 37 E CB -0.508 29.190 29.700 -0.004 0.000 0.752 37 E HN 0.331 nan 8.360 nan 0.000 0.449 38 A N 1.052 123.870 122.820 -0.004 0.000 1.883 38 A HA -0.171 4.149 4.320 0.000 0.000 0.217 38 A C 2.196 179.779 177.584 -0.001 0.000 1.186 38 A CA 1.504 53.537 52.037 -0.008 0.000 0.624 38 A CB -0.799 18.201 19.000 -0.001 0.000 0.822 38 A HN 0.271 nan 8.150 nan 0.000 0.444 39 L N -0.106 121.121 121.223 0.007 0.000 2.042 39 L HA -0.125 4.215 4.340 0.000 0.000 0.210 39 L C 2.577 179.449 176.870 0.004 0.000 1.076 39 L CA 2.682 57.528 54.840 0.009 0.000 0.749 39 L CB -0.901 41.165 42.059 0.013 0.000 0.893 39 L HN 0.361 nan 8.230 nan 0.000 0.432 40 S N -0.872 114.829 115.700 0.002 0.000 2.348 40 S HA -0.176 4.294 4.470 0.000 0.000 0.221 40 S C 2.157 176.755 174.600 -0.003 0.000 1.033 40 S CA 1.322 59.522 58.200 -0.000 0.000 1.010 40 S CB -0.534 62.665 63.200 -0.001 0.000 0.891 40 S HN 0.678 nan 8.310 nan 0.000 0.442 41 A N 1.389 124.205 122.820 -0.007 0.000 1.902 41 A HA -0.030 4.290 4.320 0.000 0.000 0.217 41 A C 2.158 179.737 177.584 -0.010 0.000 1.181 41 A CA 1.721 53.751 52.037 -0.011 0.000 0.623 41 A CB -0.959 18.030 19.000 -0.018 0.000 0.818 41 A HN 0.566 nan 8.150 nan 0.000 0.443 42 L N 0.205 121.424 121.223 -0.007 0.000 2.012 42 L HA -0.170 4.170 4.340 0.000 0.000 0.210 42 L C 2.085 178.954 176.870 -0.001 0.000 1.073 42 L CA 2.531 57.369 54.840 -0.004 0.000 0.748 42 L CB -0.791 41.269 42.059 0.002 0.000 0.891 42 L HN 0.529 nan 8.230 nan 0.000 0.431 43 E N -0.810 119.390 120.200 0.000 0.000 2.333 43 E HA -0.197 4.153 4.350 0.000 0.000 0.198 43 E C 1.600 178.200 176.600 -0.001 0.000 1.007 43 E CA 0.793 57.194 56.400 0.001 0.000 0.845 43 E CB 0.004 29.706 29.700 0.003 0.000 0.766 43 E HN 0.469 nan 8.360 nan 0.000 0.507 44 K N -0.936 119.462 120.400 -0.003 0.000 2.404 44 K HA 0.097 4.417 4.320 0.000 0.000 0.194 44 K C 0.729 177.326 176.600 -0.005 0.000 1.023 44 K CA 0.424 56.709 56.287 -0.004 0.000 1.094 44 K CB 1.010 33.507 32.500 -0.005 0.000 0.841 44 K HN 0.203 nan 8.250 nan 0.000 0.523 45 G N 0.251 109.048 108.800 -0.005 0.000 2.179 45 G HA2 -0.144 3.816 3.960 0.000 0.000 0.220 45 G HA3 -0.144 3.816 3.960 0.000 0.000 0.220 45 G C 0.388 175.283 174.900 -0.009 0.000 0.990 45 G CA -0.253 44.843 45.100 -0.006 0.000 0.646 45 G HN 0.673 nan 8.290 nan 0.000 0.517 46 G N -2.122 106.671 108.800 -0.011 0.000 2.396 46 G HA2 0.291 4.251 3.960 0.000 0.000 0.254 46 G HA3 0.291 4.251 3.960 0.000 0.000 0.254 46 G C 0.664 175.552 174.900 -0.020 0.000 1.248 46 G CA 1.177 46.267 45.100 -0.017 0.000 1.033 46 G HN 1.776 nan 8.290 nan 0.000 0.502 47 V N -2.638 117.261 119.914 -0.025 0.000 3.319 47 V HA 0.663 4.783 4.120 0.000 0.000 0.317 47 V C 1.561 177.642 176.094 -0.021 0.000 1.411 47 V CA 1.424 63.708 62.300 -0.026 0.000 1.112 47 V CB -0.119 31.681 31.823 -0.038 0.000 1.031 47 V HN 3.007 nan 8.190 nan 0.000 0.448 48 G N 1.063 109.852 108.800 -0.018 0.000 2.192 48 G HA2 -0.211 3.749 3.960 0.000 0.000 0.193 48 G HA3 -0.211 3.749 3.960 0.000 0.000 0.193 48 G C 0.658 175.550 174.900 -0.013 0.000 0.999 48 G CA 0.267 45.359 45.100 -0.014 0.000 0.659 48 G HN 0.499 nan 8.290 nan 0.000 0.503 49 K N 0.314 120.704 120.400 -0.016 0.000 2.352 49 K HA 0.495 4.815 4.320 0.000 0.000 0.194 49 K C 1.196 177.790 176.600 -0.011 0.000 1.038 49 K CA 0.699 56.978 56.287 -0.014 0.000 1.023 49 K CB 0.812 33.301 32.500 -0.018 0.000 0.840 49 K HN 1.289 nan 8.250 nan 0.000 0.519 50 G N 1.372 110.165 108.800 -0.011 0.000 2.354 50 G HA2 -0.164 3.796 3.960 0.000 0.000 0.582 50 G HA3 -0.164 3.796 3.960 0.000 0.000 0.582 50 G C -1.888 173.006 174.900 -0.009 0.000 1.316 50 G CA -0.965 44.130 45.100 -0.009 0.000 0.995 50 G HN 0.074 nan 8.290 nan 0.000 0.573 51 D N 0.861 121.257 120.400 -0.007 0.000 2.363 51 D HA 0.283 4.923 4.640 0.000 0.000 0.263 51 D C -0.739 175.558 176.300 -0.005 0.000 1.258 51 D CA -1.244 52.752 54.000 -0.006 0.000 0.907 51 D CB 1.347 42.144 40.800 -0.004 0.000 1.107 51 D HN -0.008 nan 8.370 nan 0.000 0.495 52 P HA -0.146 nan 4.420 nan 0.000 0.215 52 P C 1.638 178.938 177.300 -0.000 0.000 1.157 52 P CA 1.028 64.125 63.100 -0.005 0.000 0.874 52 P CB 0.230 31.926 31.700 -0.007 0.000 0.790 53 L N -1.695 119.527 121.223 -0.000 0.000 2.109 53 L HA -0.099 4.241 4.340 0.000 0.000 0.207 53 L C 2.352 179.220 176.870 -0.003 0.000 1.086 53 L CA 1.100 55.940 54.840 -0.001 0.000 0.760 53 L CB -1.104 40.954 42.059 -0.001 0.000 0.910 53 L HN -0.120 nan 8.230 nan 0.000 0.437 54 V N -0.377 119.536 119.914 -0.003 0.000 2.307 54 V HA -0.216 3.904 4.120 0.000 0.000 0.245 54 V C 2.472 178.565 176.094 -0.002 0.000 1.045 54 V CA 1.440 63.738 62.300 -0.003 0.000 1.024 54 V CB -0.162 31.659 31.823 -0.003 0.000 0.651 54 V HN 0.178 nan 8.190 nan 0.000 0.449 55 V N 0.330 120.243 119.914 -0.001 0.000 2.358 55 V HA -0.223 3.897 4.120 0.000 0.000 0.246 55 V C 2.685 178.780 176.094 0.003 0.000 1.047 55 V CA 1.906 64.207 62.300 0.001 0.000 1.035 55 V CB -1.111 30.713 31.823 0.001 0.000 0.658 55 V HN 0.550 nan 8.190 nan 0.000 0.452 56 A N -0.724 122.098 122.820 0.004 0.000 1.902 56 A HA -0.262 4.058 4.320 0.000 0.000 0.217 56 A C 2.265 179.849 177.584 -0.000 0.000 1.181 56 A CA 1.837 53.877 52.037 0.006 0.000 0.623 56 A CB -0.524 18.480 19.000 0.008 0.000 0.818 56 A HN 0.501 nan 8.150 nan 0.000 0.443 57 Q N -0.693 119.104 119.800 -0.004 0.000 2.084 57 Q HA -0.159 4.181 4.340 0.000 0.000 0.202 57 Q C 1.953 177.949 176.000 -0.006 0.000 0.978 57 Q CA 1.443 57.242 55.803 -0.008 0.000 0.844 57 Q CB -0.298 28.435 28.738 -0.010 0.000 0.898 57 Q HN 0.463 nan 8.270 nan 0.000 0.426 58 L N 0.704 121.925 121.223 -0.003 0.000 2.056 58 L HA -0.031 4.309 4.340 0.000 0.000 0.207 58 L C 2.407 179.277 176.870 -0.001 0.000 1.078 58 L CA 1.948 56.787 54.840 -0.002 0.000 0.749 58 L CB -1.354 40.704 42.059 -0.002 0.000 0.901 58 L HN 0.219 nan 8.230 nan 0.000 0.433 59 A N -0.837 121.984 122.820 0.002 0.000 1.978 59 A HA -0.116 4.204 4.320 0.000 0.000 0.220 59 A C 2.354 179.939 177.584 0.003 0.000 1.170 59 A CA 1.604 53.644 52.037 0.004 0.000 0.636 59 A CB -1.267 17.738 19.000 0.009 0.000 0.810 59 A HN 0.472 nan 8.150 nan 0.000 0.448 60 G N -0.047 108.753 108.800 -0.000 0.000 2.402 60 G HA2 -0.155 3.805 3.960 0.000 0.000 0.216 60 G HA3 -0.155 3.805 3.960 0.000 0.000 0.216 60 G C 1.521 176.420 174.900 -0.002 0.000 1.162 60 G CA 1.055 46.153 45.100 -0.003 0.000 0.777 60 G HN 0.482 nan 8.290 nan 0.000 0.539 61 I N 0.384 120.952 120.570 -0.003 0.000 2.179 61 I HA -0.142 4.028 4.170 0.000 0.000 0.242 61 I C 2.705 178.821 176.117 -0.001 0.000 1.088 61 I CA 0.764 62.063 61.300 -0.003 0.000 1.357 61 I CB -0.241 37.757 38.000 -0.004 0.000 1.051 61 I HN 0.123 nan 8.210 nan 0.000 0.409 62 L N 0.543 121.766 121.223 0.000 0.000 2.083 62 L HA -0.206 4.134 4.340 0.000 0.000 0.209 62 L C 2.852 179.724 176.870 0.002 0.000 1.083 62 L CA 1.339 56.180 54.840 0.002 0.000 0.752 62 L CB -0.815 41.245 42.059 0.002 0.000 0.899 62 L HN 0.239 nan 8.230 nan 0.000 0.433 63 A N 0.190 123.012 122.820 0.003 0.000 1.908 63 A HA -0.208 4.112 4.320 0.000 0.000 0.218 63 A C 2.580 180.166 177.584 0.003 0.000 1.181 63 A CA 1.826 53.864 52.037 0.003 0.000 0.627 63 A CB -0.787 18.214 19.000 0.003 0.000 0.818 63 A HN 0.402 nan 8.150 nan 0.000 0.445 64 A N -0.081 122.740 122.820 0.003 0.000 1.908 64 A HA -0.221 4.099 4.320 0.000 0.000 0.218 64 A C 2.086 179.674 177.584 0.006 0.000 1.181 64 A CA 2.039 54.079 52.037 0.004 0.000 0.627 64 A CB -0.461 18.541 19.000 0.004 0.000 0.818 64 A HN 0.573 nan 8.150 nan 0.000 0.445 65 K N -0.311 120.091 120.400 0.005 0.000 2.211 65 K HA -0.046 4.274 4.320 0.000 0.000 0.203 65 K C 1.356 177.960 176.600 0.006 0.000 1.050 65 K CA 1.294 57.585 56.287 0.006 0.000 0.945 65 K CB -0.036 32.466 32.500 0.004 0.000 0.732 65 K HN 0.428 nan 8.250 nan 0.000 0.451 66 K N 0.172 120.575 120.400 0.005 0.000 2.417 66 K HA 0.091 4.411 4.320 0.000 0.000 0.196 66 K C 1.221 177.823 176.600 0.004 0.000 1.023 66 K CA 0.287 56.576 56.287 0.004 0.000 1.122 66 K CB 0.472 32.974 32.500 0.003 0.000 0.850 66 K HN 0.021 nan 8.250 nan 0.000 0.521 67 T N 1.655 116.212 114.554 0.005 0.000 2.665 67 T HA -0.228 4.122 4.350 0.000 0.000 0.268 67 T C 2.062 176.764 174.700 0.004 0.000 1.035 67 T CA 1.758 63.861 62.100 0.005 0.000 1.151 67 T CB -0.168 68.705 68.868 0.009 0.000 0.862 67 T HN 0.381 nan 8.240 nan 0.000 0.438 68 A N 1.079 123.903 122.820 0.007 0.000 2.070 68 A HA -0.106 4.214 4.320 0.000 0.000 0.220 68 A C 2.054 179.635 177.584 -0.006 0.000 1.159 68 A CA 1.788 53.827 52.037 0.003 0.000 0.656 68 A CB -0.570 18.436 19.000 0.010 0.000 0.800 68 A HN 0.470 nan 8.150 nan 0.000 0.453 69 D N -0.676 119.722 120.400 -0.003 0.000 2.234 69 D HA 0.016 4.656 4.640 0.000 0.000 0.205 69 D C 1.688 177.984 176.300 -0.007 0.000 0.962 69 D CA 0.760 54.757 54.000 -0.005 0.000 0.855 69 D CB -0.015 40.783 40.800 -0.002 0.000 0.951 69 D HN 0.451 nan 8.370 nan 0.000 0.500 70 L N -0.286 120.933 121.223 -0.006 0.000 2.357 70 L HA 0.177 4.517 4.340 0.000 0.000 0.211 70 L C 0.235 177.098 176.870 -0.011 0.000 1.075 70 L CA 0.100 54.936 54.840 -0.007 0.000 0.830 70 L CB 0.368 42.424 42.059 -0.005 0.000 0.996 70 L HN -0.025 nan 8.230 nan 0.000 0.467 71 I N 0.753 121.316 120.570 -0.012 0.000 2.330 71 I HA 0.225 4.395 4.170 0.000 0.000 0.286 71 I C -1.475 174.627 176.117 -0.026 0.000 1.025 71 I CA -2.415 58.875 61.300 -0.016 0.000 1.197 71 I CB 0.543 38.536 38.000 -0.012 0.000 1.358 71 I HN -0.221 nan 8.210 nan 0.000 0.467 72 P HA -0.197 nan 4.420 nan 0.000 0.218 72 P C 1.423 178.687 177.300 -0.060 0.000 1.165 72 P CA 1.742 64.819 63.100 -0.039 0.000 0.922 72 P CB 0.263 31.943 31.700 -0.033 0.000 0.794 73 L N -2.448 118.735 121.223 -0.068 0.000 2.611 73 L HA 0.123 4.463 4.340 0.000 0.000 0.229 73 L C 1.051 177.827 176.870 -0.157 0.000 1.137 73 L CA -0.524 54.249 54.840 -0.112 0.000 0.901 73 L CB -0.628 41.380 42.059 -0.086 0.000 1.098 73 L HN 0.068 nan 8.230 nan 0.000 0.456 74 C N 0.771 120.015 119.300 -0.092 0.000 2.644 74 C HA 0.164 4.624 4.460 0.000 0.000 0.417 74 C C 0.783 175.724 174.990 -0.081 0.000 1.304 74 C CA -0.348 58.645 59.018 -0.041 0.000 2.035 74 C CB -0.386 27.354 27.740 -0.000 0.000 2.673 74 C HN 0.367 nan 8.230 nan 0.000 0.602 75 H N 4.495 123.560 119.070 -0.008 0.000 2.610 75 H HA 0.347 4.903 4.556 0.000 0.000 0.336 75 H C -2.101 173.225 175.328 -0.003 0.000 1.087 75 H CA -0.791 55.254 56.048 -0.005 0.000 1.405 75 H CB 0.199 29.958 29.762 -0.005 0.000 1.460 75 H HN 0.536 nan 8.280 nan 0.000 0.538 76 P HA 0.165 nan 4.420 nan 0.000 0.281 76 P C -1.247 176.094 177.300 0.069 0.000 1.252 76 P CA -0.425 62.711 63.100 0.060 0.000 0.778 76 P CB 0.603 32.324 31.700 0.036 0.000 0.895 77 L N 1.487 122.741 121.223 0.050 0.000 2.540 77 L HA 0.766 5.106 4.340 0.000 0.000 0.256 77 L C -2.815 174.072 176.870 0.029 0.000 1.001 77 L CA -2.209 52.655 54.840 0.040 0.000 0.843 77 L CB 0.333 42.416 42.059 0.039 0.000 1.436 77 L HN 0.132 nan 8.230 nan 0.000 0.410 78 P HA 0.370 nan 4.420 nan 0.000 0.287 78 P C -0.932 176.378 177.300 0.017 0.000 1.307 78 P CA -0.108 63.003 63.100 0.020 0.000 0.777 78 P CB 0.896 32.608 31.700 0.020 0.000 0.883 79 L N 3.309 124.539 121.223 0.012 0.000 2.380 79 L HA 0.199 4.539 4.340 0.000 0.000 0.273 79 L C 1.719 178.588 176.870 -0.002 0.000 1.138 79 L CA -0.081 54.763 54.840 0.007 0.000 0.832 79 L CB 0.800 42.862 42.059 0.005 0.000 1.124 79 L HN 0.462 nan 8.230 nan 0.000 0.454 80 T N -2.231 112.316 114.554 -0.012 0.000 3.023 80 T HA 0.341 4.691 4.350 0.000 0.000 0.253 80 T C 0.510 175.187 174.700 -0.038 0.000 1.038 80 T CA 0.099 62.181 62.100 -0.030 0.000 0.962 80 T CB 0.558 69.394 68.868 -0.053 0.000 1.018 80 T HN 0.725 nan 8.240 nan 0.000 0.521 81 G N 0.185 108.968 108.800 -0.028 0.000 2.733 81 G HA2 0.530 4.490 3.960 0.000 0.000 0.297 81 G HA3 0.530 4.490 3.960 0.000 0.000 0.297 81 G C -2.042 172.849 174.900 -0.015 0.000 1.452 81 G CA -0.558 44.525 45.100 -0.027 0.000 0.940 81 G HN 0.253 nan 8.290 nan 0.000 0.547 82 V N 1.904 121.811 119.914 -0.013 0.000 2.655 82 V HA 0.557 4.677 4.120 0.000 0.000 0.301 82 V C -1.150 174.938 176.094 -0.009 0.000 1.082 82 V CA -0.905 61.390 62.300 -0.007 0.000 0.899 82 V CB 1.865 33.685 31.823 -0.005 0.000 1.014 82 V HN 0.735 nan 8.190 nan 0.000 0.429 83 E N 3.258 123.453 120.200 -0.008 0.000 2.210 83 E HA 0.725 5.075 4.350 0.000 0.000 0.266 83 E C -1.363 175.230 176.600 -0.011 0.000 0.883 83 E CA -0.486 55.907 56.400 -0.011 0.000 0.761 83 E CB 2.882 32.575 29.700 -0.012 0.000 1.156 83 E HN 0.399 nan 8.360 nan 0.000 0.412 84 V N 3.334 123.240 119.914 -0.014 0.000 2.638 84 V HA 0.460 4.580 4.120 0.000 0.000 0.306 84 V C -0.205 175.876 176.094 -0.022 0.000 1.052 84 V CA -0.847 61.442 62.300 -0.018 0.000 0.885 84 V CB 2.251 34.065 31.823 -0.016 0.000 0.999 84 V HN 0.415 nan 8.190 nan 0.000 0.424 85 R N 2.831 123.313 120.500 -0.030 0.000 2.439 85 R HA 0.690 5.030 4.340 0.000 0.000 0.310 85 R C -1.592 174.682 176.300 -0.043 0.000 0.955 85 R CA -0.465 55.616 56.100 -0.032 0.000 0.853 85 R CB 2.102 32.382 30.300 -0.033 0.000 1.171 85 R HN 0.514 nan 8.270 nan 0.000 0.449 86 V N 4.456 124.350 119.914 -0.033 0.000 2.376 86 V HA 0.324 4.444 4.120 0.000 0.000 0.287 86 V C -0.108 175.972 176.094 -0.023 0.000 1.015 86 V CA -0.676 61.603 62.300 -0.035 0.000 0.834 86 V CB 1.600 33.409 31.823 -0.023 0.000 1.001 86 V HN 0.745 nan 8.190 nan 0.000 0.428 87 E N 5.046 125.232 120.200 -0.024 0.000 2.343 87 E HA 0.607 4.957 4.350 0.000 0.000 0.270 87 E C -1.381 175.225 176.600 0.011 0.000 0.895 87 E CA -0.977 55.420 56.400 -0.005 0.000 0.767 87 E CB 3.024 32.722 29.700 -0.004 0.000 1.248 87 E HN 0.471 nan 8.360 nan 0.000 0.440 88 L N 3.411 124.645 121.223 0.018 0.000 2.290 88 L HA 0.311 4.651 4.340 0.000 0.000 0.284 88 L C -0.832 176.061 176.870 0.039 0.000 1.078 88 L CA -0.731 54.127 54.840 0.030 0.000 0.815 88 L CB 0.480 42.552 42.059 0.023 0.000 1.162 88 L HN 0.645 nan 8.230 nan 0.000 0.435 89 L N 6.378 127.636 121.223 0.057 0.000 2.494 89 L HA 0.202 4.542 4.340 0.000 0.000 0.251 89 L C 1.283 178.180 176.870 0.046 0.000 1.119 89 L CA -0.270 54.605 54.840 0.059 0.000 1.026 89 L CB 0.814 42.928 42.059 0.092 0.000 1.370 89 L HN 0.737 nan 8.230 nan 0.000 0.426 90 K N 2.186 122.606 120.400 0.033 0.000 2.032 90 K HA -0.298 4.022 4.320 0.000 0.000 0.218 90 K C 1.996 178.610 176.600 0.023 0.000 1.054 90 K CA 2.300 58.602 56.287 0.025 0.000 0.941 90 K CB 0.050 32.561 32.500 0.018 0.000 0.720 90 K HN 0.647 nan 8.250 nan 0.000 0.449 91 A N 0.872 123.704 122.820 0.020 0.000 1.940 91 A HA -0.208 4.112 4.320 0.000 0.000 0.219 91 A C 1.681 179.275 177.584 0.015 0.000 1.176 91 A CA 1.992 54.038 52.037 0.016 0.000 0.631 91 A CB -0.448 18.560 19.000 0.013 0.000 0.814 91 A HN 0.576 nan 8.150 nan 0.000 0.446 92 E N -0.860 119.353 120.200 0.022 0.000 2.489 92 E HA 0.052 4.402 4.350 0.000 0.000 0.193 92 E C -0.284 176.330 176.600 0.024 0.000 1.057 92 E CA -0.003 56.408 56.400 0.018 0.000 0.866 92 E CB -0.005 29.709 29.700 0.024 0.000 0.916 92 E HN 0.509 nan 8.360 nan 0.000 0.500 93 K N 0.671 121.089 120.400 0.031 0.000 3.035 93 K HA -0.227 4.093 4.320 0.000 0.000 0.262 93 K C -0.399 176.232 176.600 0.052 0.000 1.024 93 K CA 0.537 56.845 56.287 0.034 0.000 0.748 93 K CB -1.052 31.462 32.500 0.024 0.000 1.247 93 K HN 0.099 nan 8.250 nan 0.000 0.482 94 R N -0.324 120.221 120.500 0.075 0.000 2.744 94 R HA 0.542 4.883 4.340 0.000 0.000 0.279 94 R C -0.835 175.548 176.300 0.139 0.000 0.977 94 R CA -0.904 55.273 56.100 0.128 0.000 0.906 94 R CB 2.345 32.750 30.300 0.174 0.000 1.197 94 R HN -0.069 nan 8.270 nan 0.000 0.463 95 V N 2.682 122.686 119.914 0.150 0.000 2.417 95 V HA 0.455 4.575 4.120 0.000 0.000 0.291 95 V C -0.259 175.877 176.094 0.070 0.000 1.024 95 V CA -0.657 61.696 62.300 0.089 0.000 0.861 95 V CB 1.607 33.464 31.823 0.057 0.000 0.985 95 V HN 0.600 nan 8.190 nan 0.000 0.436 96 R N 4.446 124.935 120.500 -0.019 0.000 2.445 96 R HA 0.746 5.086 4.340 0.000 0.000 0.308 96 R C -1.512 174.642 176.300 -0.243 0.000 0.961 96 R CA -0.579 55.359 56.100 -0.269 0.000 0.862 96 R CB 1.336 31.517 30.300 -0.199 0.000 1.144 96 R HN 0.654 nan 8.270 nan 0.000 0.447 97 I N 2.977 123.343 120.570 -0.339 0.000 2.474 97 I HA 0.330 4.500 4.170 0.000 0.000 0.294 97 I C -0.645 175.350 176.117 -0.203 0.000 1.005 97 I CA -0.399 60.782 61.300 -0.198 0.000 1.113 97 I CB 2.206 40.124 38.000 -0.136 0.000 1.289 97 I HN 0.594 nan 8.210 nan 0.000 0.436 98 E N 4.625 124.752 120.200 -0.120 0.000 2.293 98 E HA 0.859 5.209 4.350 0.000 0.000 0.270 98 E C -1.317 175.256 176.600 -0.045 0.000 0.879 98 E CA -1.110 55.240 56.400 -0.083 0.000 0.756 98 E CB 2.584 32.244 29.700 -0.067 0.000 1.208 98 E HN 0.611 nan 8.360 nan 0.000 0.428 99 A N 1.695 124.501 122.820 -0.022 0.000 2.459 99 A HA 0.660 4.980 4.320 0.000 0.000 0.296 99 A C -0.975 176.616 177.584 0.012 0.000 1.039 99 A CA -0.642 51.390 52.037 -0.008 0.000 0.698 99 A CB 1.891 20.886 19.000 -0.008 0.000 1.261 99 A HN 0.416 nan 8.150 nan 0.000 0.405 100 T N 1.808 116.369 114.554 0.012 0.000 2.809 100 T HA 0.583 4.933 4.350 0.000 0.000 0.284 100 T C -0.630 174.082 174.700 0.020 0.000 0.992 100 T CA -0.303 61.813 62.100 0.028 0.000 0.957 100 T CB 1.222 70.104 68.868 0.023 0.000 0.942 100 T HN 0.578 nan 8.240 nan 0.000 0.439 101 V N 3.989 123.920 119.914 0.028 0.000 2.715 101 V HA 0.643 4.763 4.120 0.000 0.000 0.310 101 V C -0.260 175.848 176.094 0.022 0.000 1.054 101 V CA -0.907 61.404 62.300 0.018 0.000 0.928 101 V CB 2.150 33.983 31.823 0.017 0.000 1.007 101 V HN 0.746 nan 8.190 nan 0.000 0.437 102 K N 1.166 121.571 120.400 0.008 0.000 2.482 102 K HA 0.843 5.164 4.320 0.000 0.000 0.257 102 K C -0.875 175.725 176.600 0.001 0.000 0.969 102 K CA -0.664 55.626 56.287 0.004 0.000 0.842 102 K CB 2.456 34.941 32.500 -0.025 0.000 1.359 102 K HN 0.759 nan 8.250 nan 0.000 0.441 103 T N -0.008 114.555 114.554 0.015 0.000 2.700 103 T HA 0.278 4.628 4.350 0.000 0.000 0.307 103 T C -2.028 172.723 174.700 0.086 0.000 1.580 103 T CA -0.813 61.305 62.100 0.030 0.000 0.992 103 T CB 1.401 70.288 68.868 0.032 0.000 1.577 103 T HN 0.517 nan 8.240 nan 0.000 0.496 104 K N 1.493 121.958 120.400 0.108 0.000 2.507 104 K HA 0.764 5.084 4.320 0.000 0.000 0.253 104 K C -0.968 175.690 176.600 0.096 0.000 0.969 104 K CA -0.439 55.963 56.287 0.193 0.000 0.908 104 K CB 0.709 33.362 32.500 0.255 0.000 1.127 104 K HN 0.821 nan 8.250 nan 0.000 0.437 105 A N 3.314 126.172 122.820 0.064 0.000 2.506 105 A HA 0.345 4.665 4.320 0.000 0.000 0.305 105 A C -0.718 176.855 177.584 -0.018 0.000 1.166 105 A CA -0.627 51.418 52.037 0.014 0.000 0.638 105 A CB 0.877 19.878 19.000 0.002 0.000 1.336 105 A HN 0.631 nan 8.150 nan 0.000 0.493 106 E N 0.030 120.196 120.200 -0.057 0.000 2.472 106 E HA 0.194 4.544 4.350 0.000 0.000 0.196 106 E C 0.335 176.860 176.600 -0.125 0.000 1.033 106 E CA 1.052 57.401 56.400 -0.084 0.000 0.886 106 E CB 0.523 30.167 29.700 -0.094 0.000 0.944 106 E HN 0.740 nan 8.360 nan 0.000 0.492 107 T N -2.791 111.678 114.554 -0.142 0.000 2.896 107 T HA 0.680 5.030 4.350 0.000 0.000 0.297 107 T C 0.568 175.223 174.700 -0.075 0.000 1.108 107 T CA -0.735 61.272 62.100 -0.155 0.000 1.004 107 T CB 1.750 70.430 68.868 -0.313 0.000 1.159 107 T HN 0.004 nan 8.240 nan 0.000 0.499 108 G N -0.226 108.541 108.800 -0.055 0.000 2.667 108 G HA2 0.452 4.412 3.960 0.000 0.000 0.250 108 G HA3 0.452 4.412 3.960 0.000 0.000 0.250 108 G C 0.578 175.470 174.900 -0.012 0.000 1.212 108 G CA -0.268 44.815 45.100 -0.029 0.000 0.874 108 G HN 1.545 nan 8.290 nan 0.000 0.561 109 V N -1.740 118.173 119.914 -0.001 0.000 2.982 109 V HA 0.301 4.421 4.120 0.000 0.000 0.368 109 V C 1.087 177.184 176.094 0.005 0.000 1.350 109 V CA -0.183 62.122 62.300 0.008 0.000 1.251 109 V CB -0.074 31.760 31.823 0.018 0.000 1.284 109 V HN 0.579 nan 8.190 nan 0.000 0.533 110 E N 0.553 120.745 120.200 -0.013 0.000 2.110 110 E HA -0.105 4.245 4.350 0.000 0.000 0.193 110 E C 1.984 178.576 176.600 -0.013 0.000 0.988 110 E CA 1.552 57.938 56.400 -0.023 0.000 0.804 110 E CB -0.243 29.415 29.700 -0.070 0.000 0.745 110 E HN 0.411 nan 8.360 nan 0.000 0.458 111 M N 0.377 119.971 119.600 -0.009 0.000 2.159 111 M HA -0.116 4.364 4.480 0.000 0.000 0.263 111 M C 1.835 178.137 176.300 0.003 0.000 1.063 111 M CA 1.459 56.757 55.300 -0.003 0.000 1.110 111 M CB -0.753 31.849 32.600 0.003 0.000 1.374 111 M HN 0.004 nan 8.290 nan 0.000 0.411 112 E N 0.505 120.710 120.200 0.008 0.000 2.077 112 E HA -0.068 4.282 4.350 0.000 0.000 0.193 112 E C 2.136 178.742 176.600 0.009 0.000 0.989 112 E CA 1.668 58.074 56.400 0.010 0.000 0.800 112 E CB -0.425 29.283 29.700 0.013 0.000 0.746 112 E HN 0.502 nan 8.360 nan 0.000 0.452 113 A N 0.517 123.344 122.820 0.013 0.000 1.873 113 A HA -0.167 4.153 4.320 0.000 0.000 0.215 113 A C 2.100 179.691 177.584 0.012 0.000 1.186 113 A CA 1.431 53.478 52.037 0.017 0.000 0.616 113 A CB -0.341 18.678 19.000 0.032 0.000 0.823 113 A HN 0.124 nan 8.150 nan 0.000 0.442 114 M N -0.370 119.236 119.600 0.010 0.000 2.117 114 M HA -0.106 4.374 4.480 0.000 0.000 0.262 114 M C 2.201 178.503 176.300 0.004 0.000 1.065 114 M CA 2.028 57.333 55.300 0.008 0.000 1.114 114 M CB -1.837 30.765 32.600 0.003 0.000 1.361 114 M HN 0.439 nan 8.290 nan 0.000 0.408 115 T N 1.138 115.693 114.554 0.002 0.000 2.821 115 T HA -0.036 4.314 4.350 0.000 0.000 0.267 115 T C 1.926 176.627 174.700 0.001 0.000 1.046 115 T CA 1.493 63.594 62.100 0.001 0.000 1.139 115 T CB -0.310 68.559 68.868 0.001 0.000 0.871 115 T HN 0.478 nan 8.240 nan 0.000 0.454 116 A N 0.657 123.477 122.820 0.001 0.000 1.908 116 A HA -0.146 4.174 4.320 0.000 0.000 0.218 116 A C 2.697 180.277 177.584 -0.007 0.000 1.181 116 A CA 1.617 53.653 52.037 -0.002 0.000 0.627 116 A CB -1.317 17.682 19.000 -0.002 0.000 0.818 116 A HN 0.631 nan 8.150 nan 0.000 0.445 117 C N -1.223 118.071 119.300 -0.010 0.000 2.446 117 C HA 0.128 4.589 4.460 0.000 0.000 0.277 117 C C 3.337 178.319 174.990 -0.013 0.000 1.275 117 C CA 0.635 59.640 59.018 -0.022 0.000 1.727 117 C CB -1.315 26.408 27.740 -0.029 0.000 2.010 117 C HN 0.707 nan 8.230 nan 0.000 0.486 118 A N 0.384 123.202 122.820 -0.004 0.000 1.877 118 A HA -0.112 4.208 4.320 0.000 0.000 0.216 118 A C 2.259 179.845 177.584 0.004 0.000 1.186 118 A CA 2.216 54.253 52.037 0.001 0.000 0.620 118 A CB -0.759 18.241 19.000 0.001 0.000 0.822 118 A HN 0.368 nan 8.150 nan 0.000 0.443 119 V N -0.230 119.687 119.914 0.004 0.000 2.515 119 V HA -0.179 3.941 4.120 0.000 0.000 0.250 119 V C 2.995 179.098 176.094 0.015 0.000 1.058 119 V CA 1.671 63.977 62.300 0.010 0.000 1.064 119 V CB -1.139 30.688 31.823 0.007 0.000 0.675 119 V HN 0.614 nan 8.190 nan 0.000 0.461 120 A N 0.230 123.054 122.820 0.007 0.000 1.902 120 A HA -0.106 4.215 4.320 0.000 0.000 0.217 120 A C 2.436 180.031 177.584 0.019 0.000 1.181 120 A CA 2.007 54.047 52.037 0.006 0.000 0.623 120 A CB -0.728 18.266 19.000 -0.009 0.000 0.818 120 A HN 0.550 nan 8.150 nan 0.000 0.443 121 A N -0.328 122.502 122.820 0.018 0.000 1.902 121 A HA -0.026 4.294 4.320 0.000 0.000 0.217 121 A C 2.151 179.781 177.584 0.076 0.000 1.181 121 A CA 1.455 53.515 52.037 0.039 0.000 0.623 121 A CB -0.581 18.437 19.000 0.029 0.000 0.818 121 A HN 0.469 nan 8.150 nan 0.000 0.443 122 L N -0.744 120.515 121.223 0.060 0.000 2.083 122 L HA -0.147 4.193 4.340 0.000 0.000 0.209 122 L C 2.688 179.638 176.870 0.133 0.000 1.083 122 L CA 1.668 56.561 54.840 0.088 0.000 0.752 122 L CB -0.659 41.425 42.059 0.042 0.000 0.899 122 L HN 0.343 nan 8.230 nan 0.000 0.433 123 T N -0.940 113.663 114.554 0.081 0.000 2.857 123 T HA -0.110 4.240 4.350 0.000 0.000 0.266 123 T C 2.004 176.742 174.700 0.063 0.000 1.048 123 T CA 0.958 63.097 62.100 0.065 0.000 1.139 123 T CB -0.049 68.840 68.868 0.035 0.000 0.874 123 T HN 0.046 nan 8.240 nan 0.000 0.455 124 V N 0.667 120.623 119.914 0.070 0.000 2.295 124 V HA -0.178 3.942 4.120 0.000 0.000 0.246 124 V C 2.009 178.141 176.094 0.064 0.000 1.049 124 V CA 1.601 63.934 62.300 0.055 0.000 1.024 124 V CB -0.710 31.149 31.823 0.060 0.000 0.648 124 V HN 0.500 nan 8.190 nan 0.000 0.447 125 Y N 1.584 121.890 120.300 0.010 0.000 2.128 125 Y HA -0.318 4.232 4.550 0.000 0.000 0.284 125 Y C 2.368 178.273 175.900 0.009 0.000 1.154 125 Y CA 2.318 60.425 58.100 0.012 0.000 1.149 125 Y CB -0.497 37.970 38.460 0.013 0.000 0.976 125 Y HN 0.436 nan 8.280 nan 0.000 0.505 126 D N -0.672 119.757 120.400 0.048 0.000 2.149 126 D HA -0.194 4.446 4.640 0.000 0.000 0.198 126 D C 1.796 178.042 176.300 -0.091 0.000 0.990 126 D CA 1.630 55.615 54.000 -0.025 0.000 0.839 126 D CB -0.099 40.736 40.800 0.058 0.000 0.948 126 D HN 0.283 nan 8.370 nan 0.000 0.460 127 M N -0.463 119.100 119.600 -0.061 0.000 2.619 127 M HA 0.103 4.583 4.480 0.000 0.000 0.251 127 M C 1.108 177.359 176.300 -0.083 0.000 1.106 127 M CA 0.685 55.952 55.300 -0.055 0.000 1.086 127 M CB 0.032 32.617 32.600 -0.025 0.000 1.465 127 M HN 0.197 nan 8.290 nan 0.000 0.506 128 L N -0.773 120.365 121.223 -0.141 0.000 3.174 128 L HA 0.075 4.415 4.340 0.000 0.000 0.283 128 L C 1.934 178.674 176.870 -0.218 0.000 1.187 128 L CA -0.060 54.696 54.840 -0.141 0.000 1.018 128 L CB 0.056 42.058 42.059 -0.095 0.000 1.433 128 L HN 0.215 nan 8.230 nan 0.000 0.593 129 K N 1.266 121.438 120.400 -0.380 0.000 2.280 129 K HA -0.053 4.267 4.320 0.000 0.000 0.202 129 K C 1.781 178.256 176.600 -0.209 0.000 1.047 129 K CA 1.337 57.352 56.287 -0.452 0.000 0.942 129 K CB -0.183 31.864 32.500 -0.754 0.000 0.739 129 K HN 0.176 nan 8.250 nan 0.000 0.457 130 A N 1.240 123.973 122.820 -0.146 0.000 2.067 130 A HA 0.049 4.369 4.320 0.000 0.000 0.219 130 A C 2.303 179.849 177.584 -0.064 0.000 1.158 130 A CA 1.453 53.441 52.037 -0.082 0.000 0.661 130 A CB -0.464 18.499 19.000 -0.062 0.000 0.801 130 A HN 0.531 nan 8.150 nan 0.000 0.452 131 A N -1.673 121.102 122.820 -0.074 0.000 1.956 131 A HA 0.447 4.768 4.320 0.000 0.000 0.212 131 A C 0.868 178.426 177.584 -0.043 0.000 1.188 131 A CA 0.999 53.006 52.037 -0.049 0.000 0.675 131 A CB 0.195 19.168 19.000 -0.045 0.000 0.845 131 A HN 0.385 nan 8.150 nan 0.000 0.455 132 S N -0.310 115.352 115.700 -0.063 0.000 2.652 132 S HA 0.280 4.750 4.470 0.000 0.000 0.273 132 S C -0.139 174.436 174.600 -0.042 0.000 1.172 132 S CA -0.741 57.439 58.200 -0.033 0.000 1.009 132 S CB 1.609 64.803 63.200 -0.011 0.000 1.094 132 S HN 0.247 nan 8.310 nan 0.000 0.471 133 K N 1.602 122.007 120.400 0.008 0.000 2.366 133 K HA 0.054 4.374 4.320 0.000 0.000 0.198 133 K C 1.775 178.491 176.600 0.194 0.000 1.044 133 K CA 0.707 57.044 56.287 0.084 0.000 0.973 133 K CB -0.323 32.229 32.500 0.086 0.000 0.767 133 K HN 0.750 nan 8.250 nan 0.000 0.475 134 G N 1.184 110.058 108.800 0.123 0.000 2.744 134 G HA2 -0.010 3.950 3.960 0.000 0.000 0.211 134 G HA3 -0.010 3.950 3.960 0.000 0.000 0.211 134 G C 0.664 175.656 174.900 0.153 0.000 1.143 134 G CA -0.279 44.894 45.100 0.122 0.000 0.788 134 G HN 0.118 nan 8.290 nan 0.000 0.534 135 L N 1.103 122.452 121.223 0.210 0.000 2.593 135 L HA 0.060 4.400 4.340 0.000 0.000 0.287 135 L C -0.079 176.918 176.870 0.211 0.000 1.243 135 L CA 0.041 55.013 54.840 0.220 0.000 0.890 135 L CB 0.576 42.793 42.059 0.263 0.000 1.134 135 L HN -0.164 nan 8.230 nan 0.000 0.502 136 V N 5.121 125.111 119.914 0.126 0.000 2.495 136 V HA 0.392 4.512 4.120 0.000 0.000 0.298 136 V C 0.249 176.386 176.094 0.073 0.000 1.031 136 V CA -0.483 61.858 62.300 0.068 0.000 0.871 136 V CB 1.996 33.847 31.823 0.046 0.000 0.988 136 V HN 0.469 nan 8.190 nan 0.000 0.432 137 I N 4.780 125.370 120.570 0.033 0.000 2.342 137 I HA 0.468 4.638 4.170 0.000 0.000 0.291 137 I C 0.408 176.563 176.117 0.063 0.000 1.010 137 I CA 0.410 61.742 61.300 0.054 0.000 1.308 137 I CB 1.433 39.440 38.000 0.010 0.000 1.400 137 I HN 0.809 nan 8.210 nan 0.000 0.488 138 S N 5.048 120.818 115.700 0.117 0.000 2.627 138 S HA 0.406 4.876 4.470 0.000 0.000 0.283 138 S C -0.533 174.185 174.600 0.196 0.000 1.127 138 S CA -0.719 57.551 58.200 0.116 0.000 0.863 138 S CB 2.091 65.337 63.200 0.076 0.000 1.121 138 S HN 0.567 nan 8.310 nan 0.000 0.479 139 Q N -0.144 119.745 119.800 0.147 0.000 2.452 139 Q HA -0.110 4.230 4.340 0.000 0.000 0.318 139 Q C -0.611 175.515 176.000 0.210 0.000 1.386 139 Q CA 0.493 56.410 55.803 0.189 0.000 0.872 139 Q CB -2.227 26.649 28.738 0.232 0.000 1.151 139 Q HN 0.735 nan 8.270 nan 0.000 0.417 140 V N 1.954 121.943 119.914 0.124 0.000 2.415 140 V HA 0.298 4.418 4.120 0.000 0.000 0.267 140 V C 0.996 177.142 176.094 0.086 0.000 1.042 140 V CA 0.547 62.897 62.300 0.084 0.000 1.000 140 V CB 0.403 32.255 31.823 0.047 0.000 1.015 140 V HN 0.432 nan 8.190 nan 0.000 0.478 141 R N 3.946 124.505 120.500 0.099 0.000 2.710 141 R HA 0.698 5.038 4.340 0.000 0.000 0.270 141 R C -1.687 174.689 176.300 0.128 0.000 1.021 141 R CA -1.140 55.028 56.100 0.114 0.000 0.889 141 R CB 1.587 31.976 30.300 0.148 0.000 1.243 141 R HN 0.409 nan 8.270 nan 0.000 0.464 142 L N 1.942 123.256 121.223 0.152 0.000 2.349 142 L HA 0.293 4.633 4.340 0.000 0.000 0.275 142 L C 0.128 177.230 176.870 0.385 0.000 1.115 142 L CA -0.101 54.864 54.840 0.208 0.000 0.820 142 L CB 1.064 43.180 42.059 0.094 0.000 1.135 142 L HN 0.812 nan 8.230 nan 0.000 0.445 143 L N 3.655 125.083 121.223 0.343 0.000 2.577 143 L HA 0.300 4.640 4.340 0.000 0.000 0.225 143 L C 0.057 177.135 176.870 0.346 0.000 1.053 143 L CA -0.168 54.841 54.840 0.282 0.000 0.866 143 L CB 0.095 42.254 42.059 0.165 0.000 1.132 143 L HN 0.627 nan 8.230 nan 0.000 0.486 144 H N 0.784 120.039 119.070 0.308 0.000 3.060 144 H HA 0.412 4.968 4.556 0.000 0.000 0.330 144 H C -1.831 173.666 175.328 0.282 0.000 1.305 144 H CA -0.676 55.546 56.048 0.290 0.000 1.209 144 H CB 2.410 32.242 29.762 0.117 0.000 1.913 144 H HN -0.004 nan 8.280 nan 0.000 0.534 145 K N 2.454 122.572 120.400 -0.470 0.000 2.578 145 K HA 0.798 5.118 4.320 0.000 0.000 0.269 145 K C -2.249 174.117 176.600 -0.389 0.000 0.941 145 K CA -0.235 55.893 56.287 -0.266 0.000 0.847 145 K CB 1.710 34.174 32.500 -0.061 0.000 1.397 145 K HN 0.713 nan 8.250 nan 0.000 0.422 146 A N 0.867 123.608 122.820 -0.132 0.000 2.609 146 A HA 0.947 5.268 4.320 0.000 0.000 0.291 146 A C -0.154 177.450 177.584 0.033 0.000 1.096 146 A CA -0.433 51.589 52.037 -0.026 0.000 0.684 146 A CB 0.990 20.039 19.000 0.081 0.000 1.282 146 A HN 2.079 nan 8.150 nan 0.000 0.412 147 G N -0.874 107.951 108.800 0.041 0.000 2.712 147 G HA2 0.632 4.592 3.960 0.000 0.000 0.686 147 G HA3 0.632 4.592 3.960 0.000 0.000 0.686 147 G C 0.965 175.873 174.900 0.013 0.000 1.181 147 G CA 0.605 45.731 45.100 0.043 0.000 0.762 147 G HN 3.151 nan 8.290 nan 0.000 0.641 148 G N 0.985 109.786 108.800 0.002 0.000 2.707 148 G HA2 0.278 4.238 3.960 0.000 0.000 0.686 148 G HA3 0.278 4.238 3.960 0.000 0.000 0.686 148 G C 1.004 175.898 174.900 -0.011 0.000 1.315 148 G CA 0.453 45.545 45.100 -0.014 0.000 0.832 148 G HN 1.970 nan 8.290 nan 0.000 0.573 149 K N -0.296 120.095 120.400 -0.016 0.000 2.044 149 K HA -0.174 4.146 4.320 0.000 0.000 0.210 149 K C 2.684 179.283 176.600 -0.002 0.000 1.049 149 K CA 2.577 58.858 56.287 -0.011 0.000 0.927 149 K CB -0.695 31.796 32.500 -0.014 0.000 0.713 149 K HN 1.220 nan 8.250 nan 0.000 0.443 150 S N 0.821 116.518 115.700 -0.005 0.000 2.420 150 S HA -0.026 4.444 4.470 0.000 0.000 0.237 150 S C 1.339 175.955 174.600 0.026 0.000 1.023 150 S CA 0.677 58.880 58.200 0.006 0.000 0.991 150 S CB -0.975 62.219 63.200 -0.010 0.000 0.792 150 S HN 0.835 nan 8.310 nan 0.000 0.488 151 G N 0.999 109.812 108.800 0.021 0.000 2.527 151 G HA2 -0.240 3.720 3.960 0.000 0.000 0.227 151 G HA3 -0.240 3.720 3.960 0.000 0.000 0.227 151 G C -0.564 174.364 174.900 0.046 0.000 1.291 151 G CA -0.054 45.067 45.100 0.034 0.000 0.904 151 G HN 0.692 nan 8.290 nan 0.000 0.577 152 E N -0.916 119.319 120.200 0.058 0.000 2.343 152 E HA 0.546 4.896 4.350 0.000 0.000 0.269 152 E C -0.781 175.892 176.600 0.122 0.000 1.047 152 E CA -0.639 55.793 56.400 0.054 0.000 0.874 152 E CB 0.796 30.545 29.700 0.082 0.000 1.033 152 E HN 0.734 nan 8.360 nan 0.000 0.409 153 W N 3.866 125.073 121.300 -0.154 0.000 3.138 153 W HA 0.466 5.126 4.660 0.000 0.000 0.331 153 W C -1.586 174.890 176.519 -0.073 0.000 1.166 153 W CA -0.773 56.517 57.345 -0.092 0.000 1.212 153 W CB 1.281 30.686 29.460 -0.091 0.000 1.399 153 W HN 0.481 nan 8.180 nan 0.000 0.514 154 R N 4.592 124.634 120.500 -0.763 0.000 2.584 154 R HA 0.401 4.741 4.340 0.000 0.000 0.276 154 R C -1.048 174.613 176.300 -1.065 0.000 1.046 154 R CA -0.995 54.731 56.100 -0.623 0.000 0.906 154 R CB 1.819 32.035 30.300 -0.139 0.000 1.215 154 R HN 0.714 nan 8.270 nan 0.000 0.449 155 R N 2.789 122.791 120.500 -0.831 0.000 2.401 155 R HA 0.049 4.389 4.340 0.000 0.000 0.299 155 R C -0.253 175.885 176.300 -0.271 0.000 1.064 155 R CA 0.181 55.964 56.100 -0.528 0.000 1.000 155 R CB 0.773 30.985 30.300 -0.146 0.000 0.973 155 R HN 0.634 nan 8.270 nan 0.000 0.438 156 E N 3.062 123.129 120.200 -0.221 0.000 2.526 156 E HA -0.050 4.300 4.350 0.000 0.000 0.208 156 E C 0.281 176.840 176.600 -0.068 0.000 0.997 156 E CA -0.238 56.084 56.400 -0.128 0.000 0.961 156 E CB 0.211 29.835 29.700 -0.128 0.000 1.030 156 E HN 0.731 nan 8.360 nan 0.000 0.483 157 Q N 0.000 119.771 119.800 -0.049 0.000 2.315 157 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 157 Q CA 0.000 55.795 55.803 -0.014 0.000 1.022 157 Q CB 0.000 28.739 28.738 0.002 0.000 1.108 157 Q HN 0.000 nan 8.270 nan 0.000 0.481