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 3jqm_1_C DATA FIRST_RESID 9 DATA SEQUENCE GRPRMVDVTE KPETFRTATA EAFVELTEEA LSALEKGGVG KGDPLVVAQL DATA SEQUENCE AGILAAKKTA DLIPLCHPLP LTGVEVRVEL LKAEKRVRIE ATVKTKAETG DATA SEQUENCE VEMEAMTACA VAALTVYDML KAASKGLVIS QVRLLHKAGG KSGEWRR 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 3.958 3.960 -0.003 0.000 0.244 9 G C 0.000 174.893 174.900 -0.012 0.000 0.946 9 G CA 0.000 45.094 45.100 -0.011 0.000 0.502 10 R N 0.989 121.481 120.500 -0.013 0.000 2.368 10 R HA 0.702 5.040 4.340 -0.003 0.000 0.302 10 R C -2.486 173.803 176.300 -0.018 0.000 1.002 10 R CA -1.424 54.667 56.100 -0.014 0.000 0.929 10 R CB 0.789 31.081 30.300 -0.013 0.000 1.073 10 R HN 0.058 nan 8.270 nan 0.000 0.464 11 P HA -0.051 nan 4.420 nan 0.000 0.265 11 P C -0.977 176.304 177.300 -0.031 0.000 1.187 11 P CA 0.081 63.164 63.100 -0.028 0.000 0.766 11 P CB 0.484 32.166 31.700 -0.030 0.000 0.820 12 R N 2.584 123.061 120.500 -0.038 0.000 2.644 12 R HA 0.326 4.664 4.340 -0.003 0.000 0.257 12 R C -1.350 174.912 176.300 -0.064 0.000 1.082 12 R CA -0.861 55.214 56.100 -0.042 0.000 0.927 12 R CB 0.694 30.979 30.300 -0.025 0.000 1.258 12 R HN 0.461 nan 8.270 nan 0.000 0.459 13 M N 4.638 124.182 119.600 -0.094 0.000 2.341 13 M HA 0.117 4.595 4.480 -0.003 0.000 0.336 13 M C -0.649 175.612 176.300 -0.065 0.000 1.489 13 M CA -0.404 54.785 55.300 -0.185 0.000 1.278 13 M CB 0.553 32.984 32.600 -0.281 0.000 1.657 13 M HN 0.464 nan 8.290 nan 0.000 0.455 14 V N 6.352 126.267 119.914 0.002 0.000 2.644 14 V HA -0.154 3.965 4.120 -0.003 0.000 0.303 14 V C 0.436 176.653 176.094 0.204 0.000 1.058 14 V CA 0.581 62.935 62.300 0.091 0.000 1.228 14 V CB -0.660 31.223 31.823 0.099 0.000 0.861 14 V HN 0.851 nan 8.190 nan 0.000 0.484 15 D N 5.783 126.251 120.400 0.112 0.000 2.325 15 D HA 0.110 4.748 4.640 -0.003 0.000 0.251 15 D C 0.546 176.877 176.300 0.052 0.000 1.196 15 D CA -0.460 53.602 54.000 0.104 0.000 0.866 15 D CB 1.711 42.542 40.800 0.053 0.000 1.101 15 D HN 0.410 nan 8.370 nan 0.000 0.476 16 V N 0.334 120.254 119.914 0.010 0.000 3.110 16 V HA 0.103 4.221 4.120 -0.003 0.000 0.368 16 V C 1.319 177.385 176.094 -0.047 0.000 1.332 16 V CA -0.457 61.805 62.300 -0.063 0.000 1.287 16 V CB -0.494 31.215 31.823 -0.189 0.000 1.277 16 V HN 0.451 nan 8.190 nan 0.000 0.502 17 T N 1.342 115.887 114.554 -0.015 0.000 2.881 17 T HA -0.103 4.245 4.350 -0.003 0.000 0.270 17 T C 1.447 176.138 174.700 -0.014 0.000 1.068 17 T CA 2.122 64.216 62.100 -0.010 0.000 1.131 17 T CB -0.091 68.778 68.868 0.001 0.000 0.871 17 T HN 0.606 nan 8.240 nan 0.000 0.479 18 E N 0.611 120.802 120.200 -0.015 0.000 2.479 18 E HA 0.152 4.500 4.350 -0.003 0.000 0.193 18 E C 0.204 176.792 176.600 -0.018 0.000 1.049 18 E CA 0.290 56.682 56.400 -0.013 0.000 0.870 18 E CB 0.199 29.893 29.700 -0.010 0.000 0.944 18 E HN 0.428 nan 8.360 nan 0.000 0.492 19 K N 1.842 122.224 120.400 -0.029 0.000 2.185 19 K HA 0.328 4.646 4.320 -0.003 0.000 0.269 19 K C -2.429 174.153 176.600 -0.029 0.000 0.987 19 K CA -1.955 54.312 56.287 -0.033 0.000 0.865 19 K CB 1.431 33.899 32.500 -0.053 0.000 1.090 19 K HN -0.078 nan 8.250 nan 0.000 0.450 20 P HA 0.114 nan 4.420 nan 0.000 0.286 20 P C -0.927 176.367 177.300 -0.010 0.000 1.261 20 P CA -0.560 62.534 63.100 -0.011 0.000 0.821 20 P CB 0.797 32.496 31.700 -0.002 0.000 1.013 21 E N 1.310 121.506 120.200 -0.005 0.000 2.729 21 E HA 0.102 4.450 4.350 -0.003 0.000 0.246 21 E C 0.342 176.954 176.600 0.020 0.000 0.984 21 E CA 0.727 57.128 56.400 0.002 0.000 0.951 21 E CB -0.193 29.513 29.700 0.010 0.000 0.914 21 E HN 0.481 nan 8.360 nan 0.000 0.509 22 T N 0.380 114.947 114.554 0.021 0.000 2.903 22 T HA 0.366 4.714 4.350 -0.003 0.000 0.299 22 T C -0.408 174.340 174.700 0.080 0.000 1.093 22 T CA -1.020 61.114 62.100 0.056 0.000 1.002 22 T CB 0.850 69.739 68.868 0.034 0.000 1.127 22 T HN 0.297 nan 8.240 nan 0.000 0.488 23 F N 2.956 122.908 119.950 0.004 0.000 2.608 23 F HA 0.472 4.998 4.527 -0.002 0.000 0.380 23 F C 0.286 176.094 175.800 0.014 0.000 1.083 23 F CA -0.260 57.746 58.000 0.010 0.000 1.266 23 F CB 0.293 39.302 39.000 0.016 0.000 1.076 23 F HN 0.585 nan 8.300 nan 0.000 0.574 24 R N 4.354 124.370 120.500 -0.807 0.000 2.673 24 R HA 0.489 4.828 4.340 -0.003 0.000 0.281 24 R C -0.862 174.992 176.300 -0.743 0.000 0.991 24 R CA -0.961 54.706 56.100 -0.723 0.000 0.896 24 R CB 1.969 32.083 30.300 -0.309 0.000 1.201 24 R HN 0.772 nan 8.270 nan 0.000 0.457 25 T N -0.273 113.955 114.554 -0.542 0.000 2.838 25 T HA 0.877 5.225 4.350 -0.003 0.000 0.292 25 T C -1.694 172.948 174.700 -0.096 0.000 1.113 25 T CA -0.382 61.580 62.100 -0.230 0.000 1.008 25 T CB 2.056 70.881 68.868 -0.072 0.000 1.259 25 T HN 0.781 nan 8.240 nan 0.000 0.520 26 A N 1.001 123.831 122.820 0.016 0.000 2.583 26 A HA 0.682 5.001 4.320 -0.003 0.000 0.292 26 A C -0.947 176.697 177.584 0.100 0.000 1.045 26 A CA -0.681 51.375 52.037 0.032 0.000 0.672 26 A CB 1.301 20.283 19.000 -0.031 0.000 1.283 26 A HN 0.888 nan 8.150 nan 0.000 0.419 27 T N 0.247 114.878 114.554 0.130 0.000 2.933 27 T HA 0.819 5.168 4.350 -0.003 0.000 0.305 27 T C -0.157 174.601 174.700 0.098 0.000 1.092 27 T CA 0.293 62.462 62.100 0.116 0.000 1.008 27 T CB 1.721 70.677 68.868 0.146 0.000 1.102 27 T HN 1.998 nan 8.240 nan 0.000 0.469 28 A N 1.870 124.723 122.820 0.054 0.000 2.475 28 A HA 0.994 5.312 4.320 -0.003 0.000 0.281 28 A C -1.087 176.497 177.584 -0.002 0.000 1.263 28 A CA -0.704 51.357 52.037 0.040 0.000 0.776 28 A CB 1.875 20.886 19.000 0.018 0.000 1.347 28 A HN 0.843 nan 8.150 nan 0.000 0.443 29 E N -1.585 118.600 120.200 -0.025 0.000 2.401 29 E HA 0.635 4.983 4.350 -0.003 0.000 0.280 29 E C -1.364 175.153 176.600 -0.140 0.000 1.039 29 E CA -0.363 55.961 56.400 -0.126 0.000 0.814 29 E CB 2.019 31.637 29.700 -0.136 0.000 1.275 29 E HN 1.729 nan 8.360 nan 0.000 0.448 30 A N 1.571 124.203 122.820 -0.313 0.000 2.601 30 A HA 0.745 5.063 4.320 -0.003 0.000 0.291 30 A C -2.021 175.320 177.584 -0.405 0.000 1.075 30 A CA -0.695 51.234 52.037 -0.180 0.000 0.671 30 A CB 0.824 19.790 19.000 -0.056 0.000 1.277 30 A HN 0.388 nan 8.150 nan 0.000 0.417 31 F N -0.690 119.275 119.950 0.024 0.000 2.629 31 F HA 0.695 5.220 4.527 -0.003 0.000 0.316 31 F C -0.228 175.589 175.800 0.028 0.000 1.081 31 F CA -0.852 57.163 58.000 0.025 0.000 0.954 31 F CB 2.501 41.515 39.000 0.023 0.000 1.337 31 F HN 0.315 nan 8.300 nan 0.000 0.474 32 V N 1.415 121.474 119.914 0.241 0.000 2.409 32 V HA 0.326 4.445 4.120 -0.003 0.000 0.290 32 V C -0.739 175.440 176.094 0.141 0.000 1.017 32 V CA -0.907 61.488 62.300 0.158 0.000 0.841 32 V CB 1.207 33.106 31.823 0.127 0.000 1.003 32 V HN 0.536 nan 8.190 nan 0.000 0.426 33 E N 4.964 125.230 120.200 0.110 0.000 2.220 33 E HA 0.315 4.663 4.350 -0.003 0.000 0.272 33 E C -0.271 176.372 176.600 0.072 0.000 1.099 33 E CA 0.088 56.531 56.400 0.073 0.000 0.907 33 E CB 1.123 30.849 29.700 0.044 0.000 1.022 33 E HN 0.527 nan 8.360 nan 0.000 0.428 34 L N 2.109 123.369 121.223 0.062 0.000 2.439 34 L HA 0.287 4.626 4.340 -0.003 0.000 0.259 34 L C 1.231 178.123 176.870 0.038 0.000 1.129 34 L CA -0.395 54.477 54.840 0.052 0.000 0.803 34 L CB 0.778 42.864 42.059 0.045 0.000 1.161 34 L HN 0.509 nan 8.230 nan 0.000 0.462 35 T N -3.527 111.046 114.554 0.032 0.000 2.922 35 T HA 0.242 4.591 4.350 -0.003 0.000 0.281 35 T C 0.693 175.403 174.700 0.017 0.000 1.005 35 T CA -0.778 61.336 62.100 0.023 0.000 0.982 35 T CB 1.504 70.386 68.868 0.023 0.000 1.158 35 T HN 0.428 nan 8.240 nan 0.000 0.566 36 E N 0.217 120.425 120.200 0.012 0.000 2.208 36 E HA -0.049 4.300 4.350 -0.003 0.000 0.193 36 E C 1.811 178.414 176.600 0.007 0.000 0.988 36 E CA 0.930 57.336 56.400 0.009 0.000 0.828 36 E CB -0.033 29.672 29.700 0.007 0.000 0.763 36 E HN 0.660 nan 8.360 nan 0.000 0.478 37 E N 0.613 120.816 120.200 0.005 0.000 2.033 37 E HA -0.013 4.335 4.350 -0.003 0.000 0.189 37 E C 1.951 178.549 176.600 -0.002 0.000 0.979 37 E CA 1.149 57.549 56.400 0.000 0.000 0.802 37 E CB -0.451 29.247 29.700 -0.003 0.000 0.763 37 E HN 0.195 nan 8.360 nan 0.000 0.449 38 A N 0.864 123.684 122.820 -0.000 0.000 1.933 38 A HA -0.151 4.167 4.320 -0.003 0.000 0.218 38 A C 2.148 179.734 177.584 0.005 0.000 1.175 38 A CA 1.286 53.322 52.037 -0.002 0.000 0.628 38 A CB -0.609 18.394 19.000 0.005 0.000 0.814 38 A HN 0.250 nan 8.150 nan 0.000 0.444 39 L N -0.382 120.848 121.223 0.010 0.000 2.027 39 L HA -0.075 4.263 4.340 -0.003 0.000 0.206 39 L C 2.613 179.488 176.870 0.008 0.000 1.074 39 L CA 2.580 57.428 54.840 0.013 0.000 0.745 39 L CB -0.926 41.142 42.059 0.015 0.000 0.898 39 L HN 0.341 nan 8.230 nan 0.000 0.433 40 S N -0.707 114.996 115.700 0.005 0.000 2.353 40 S HA -0.220 4.248 4.470 -0.003 0.000 0.222 40 S C 2.169 176.770 174.600 0.001 0.000 1.035 40 S CA 1.516 59.718 58.200 0.003 0.000 1.025 40 S CB -0.611 62.589 63.200 0.001 0.000 0.902 40 S HN 0.660 nan 8.310 nan 0.000 0.440 41 A N 1.381 124.199 122.820 -0.002 0.000 1.908 41 A HA -0.058 4.260 4.320 -0.003 0.000 0.218 41 A C 2.184 179.765 177.584 -0.004 0.000 1.181 41 A CA 1.802 53.836 52.037 -0.006 0.000 0.627 41 A CB -1.024 17.968 19.000 -0.012 0.000 0.818 41 A HN 0.582 nan 8.150 nan 0.000 0.445 42 L N 0.347 121.570 121.223 -0.001 0.000 2.042 42 L HA -0.168 4.170 4.340 -0.003 0.000 0.210 42 L C 1.971 178.844 176.870 0.004 0.000 1.076 42 L CA 2.440 57.281 54.840 0.002 0.000 0.749 42 L CB -0.658 41.406 42.059 0.008 0.000 0.893 42 L HN 0.544 nan 8.230 nan 0.000 0.432 43 E N -0.663 119.540 120.200 0.005 0.000 2.478 43 E HA -0.104 4.245 4.350 -0.003 0.000 0.198 43 E C 0.628 177.230 176.600 0.003 0.000 1.046 43 E CA 0.420 56.823 56.400 0.005 0.000 0.870 43 E CB 0.030 29.734 29.700 0.006 0.000 0.818 43 E HN 0.507 nan 8.360 nan 0.000 0.527 44 K N -0.134 120.267 120.400 0.001 0.000 2.861 44 K HA 0.227 4.545 4.320 -0.003 0.000 0.210 44 K C 0.432 177.031 176.600 -0.002 0.000 1.112 44 K CA 0.226 56.513 56.287 -0.000 0.000 1.076 44 K CB 1.185 33.684 32.500 -0.001 0.000 0.853 44 K HN 0.145 nan 8.250 nan 0.000 0.463 45 G N 0.952 109.752 108.800 -0.001 0.000 2.148 45 G HA2 -0.224 3.734 3.960 -0.003 0.000 0.254 45 G HA3 -0.224 3.734 3.960 -0.003 0.000 0.254 45 G C 0.485 175.382 174.900 -0.005 0.000 0.981 45 G CA 0.075 45.174 45.100 -0.002 0.000 0.670 45 G HN 0.815 nan 8.290 nan 0.000 0.528 46 G N -2.405 106.391 108.800 -0.006 0.000 2.685 46 G HA2 0.150 4.109 3.960 -0.003 0.000 0.387 46 G HA3 0.150 4.109 3.960 -0.003 0.000 0.387 46 G C 0.956 175.848 174.900 -0.015 0.000 1.324 46 G CA 1.195 46.288 45.100 -0.011 0.000 0.878 46 G HN 1.803 nan 8.290 nan 0.000 0.527 47 V N -2.012 117.889 119.914 -0.022 0.000 3.510 47 V HA 0.509 4.628 4.120 -0.003 0.000 0.270 47 V C 2.003 178.086 176.094 -0.019 0.000 1.201 47 V CA 2.001 64.286 62.300 -0.024 0.000 1.166 47 V CB -0.428 31.373 31.823 -0.037 0.000 0.825 47 V HN 2.950 nan 8.190 nan 0.000 0.484 48 G N 0.524 109.315 108.800 -0.015 0.000 2.480 48 G HA2 -0.198 3.761 3.960 -0.003 0.000 0.193 48 G HA3 -0.198 3.761 3.960 -0.003 0.000 0.193 48 G C 0.718 175.611 174.900 -0.011 0.000 1.004 48 G CA 0.090 45.183 45.100 -0.012 0.000 0.696 48 G HN 0.489 nan 8.290 nan 0.000 0.478 49 K N 0.773 121.165 120.400 -0.013 0.000 2.432 49 K HA 0.485 4.804 4.320 -0.003 0.000 0.196 49 K C 1.326 177.921 176.600 -0.008 0.000 1.038 49 K CA 0.844 57.124 56.287 -0.011 0.000 0.986 49 K CB 0.328 32.819 32.500 -0.014 0.000 0.782 49 K HN 1.299 nan 8.250 nan 0.000 0.485 50 G N 1.263 110.059 108.800 -0.007 0.000 2.343 50 G HA2 -0.178 3.781 3.960 -0.003 0.000 0.562 50 G HA3 -0.178 3.781 3.960 -0.003 0.000 0.562 50 G C -1.876 173.022 174.900 -0.004 0.000 1.269 50 G CA -0.835 44.263 45.100 -0.005 0.000 1.011 50 G HN 0.108 nan 8.290 nan 0.000 0.498 51 D N 0.953 121.352 120.400 -0.001 0.000 2.349 51 D HA 0.347 4.985 4.640 -0.003 0.000 0.266 51 D C -0.714 175.587 176.300 0.001 0.000 1.293 51 D CA -1.483 52.517 54.000 0.000 0.000 0.926 51 D CB 1.237 42.038 40.800 0.002 0.000 1.090 51 D HN 0.002 nan 8.370 nan 0.000 0.502 52 P HA -0.132 nan 4.420 nan 0.000 0.216 52 P C 1.490 178.795 177.300 0.009 0.000 1.150 52 P CA 1.019 64.121 63.100 0.004 0.000 0.843 52 P CB 0.253 31.955 31.700 0.002 0.000 0.787 53 L N -1.827 119.401 121.223 0.008 0.000 2.068 53 L HA -0.087 4.252 4.340 -0.003 0.000 0.204 53 L C 2.369 179.243 176.870 0.006 0.000 1.076 53 L CA 1.015 55.860 54.840 0.009 0.000 0.753 53 L CB -1.286 40.779 42.059 0.009 0.000 0.910 53 L HN -0.171 nan 8.230 nan 0.000 0.439 54 V N -0.196 119.721 119.914 0.005 0.000 2.332 54 V HA -0.242 3.877 4.120 -0.003 0.000 0.248 54 V C 2.461 178.558 176.094 0.005 0.000 1.055 54 V CA 1.632 63.935 62.300 0.004 0.000 1.038 54 V CB -0.329 31.496 31.823 0.004 0.000 0.651 54 V HN 0.204 nan 8.190 nan 0.000 0.450 55 V N 0.212 120.130 119.914 0.006 0.000 2.358 55 V HA -0.193 3.925 4.120 -0.003 0.000 0.246 55 V C 2.704 178.803 176.094 0.009 0.000 1.047 55 V CA 1.825 64.129 62.300 0.007 0.000 1.035 55 V CB -1.154 30.673 31.823 0.006 0.000 0.658 55 V HN 0.544 nan 8.190 nan 0.000 0.452 56 A N -0.738 122.089 122.820 0.011 0.000 1.940 56 A HA -0.293 4.026 4.320 -0.003 0.000 0.219 56 A C 2.269 179.857 177.584 0.008 0.000 1.176 56 A CA 2.011 54.056 52.037 0.013 0.000 0.631 56 A CB -0.557 18.453 19.000 0.017 0.000 0.814 56 A HN 0.533 nan 8.150 nan 0.000 0.446 57 Q N -0.288 119.515 119.800 0.005 0.000 2.084 57 Q HA -0.131 4.208 4.340 -0.003 0.000 0.202 57 Q C 2.056 178.058 176.000 0.003 0.000 0.978 57 Q CA 1.422 57.226 55.803 0.002 0.000 0.844 57 Q CB -0.211 28.528 28.738 0.001 0.000 0.898 57 Q HN 0.702 nan 8.270 nan 0.000 0.426 58 L N -0.012 121.214 121.223 0.005 0.000 2.093 58 L HA -0.129 4.209 4.340 -0.003 0.000 0.208 58 L C 2.562 179.435 176.870 0.006 0.000 1.085 58 L CA 0.913 55.756 54.840 0.005 0.000 0.755 58 L CB -0.734 41.328 42.059 0.006 0.000 0.904 58 L HN 0.209 nan 8.230 nan 0.000 0.435 59 A N 0.581 123.406 122.820 0.008 0.000 1.883 59 A HA -0.172 4.146 4.320 -0.003 0.000 0.217 59 A C 2.392 179.980 177.584 0.007 0.000 1.186 59 A CA 1.858 53.900 52.037 0.009 0.000 0.624 59 A CB -1.249 17.759 19.000 0.013 0.000 0.822 59 A HN 0.441 nan 8.150 nan 0.000 0.444 60 G N 0.107 108.909 108.800 0.005 0.000 2.491 60 G HA2 -0.265 3.694 3.960 -0.003 0.000 0.218 60 G HA3 -0.265 3.694 3.960 -0.003 0.000 0.218 60 G C 1.544 176.445 174.900 0.003 0.000 1.180 60 G CA 1.279 46.380 45.100 0.002 0.000 0.774 60 G HN 0.499 nan 8.290 nan 0.000 0.562 61 I N 0.331 120.904 120.570 0.004 0.000 2.142 61 I HA -0.146 4.022 4.170 -0.003 0.000 0.240 61 I C 2.788 178.908 176.117 0.006 0.000 1.078 61 I CA 0.761 62.065 61.300 0.006 0.000 1.343 61 I CB -0.307 37.697 38.000 0.007 0.000 1.046 61 I HN 0.124 nan 8.210 nan 0.000 0.405 62 L N 0.540 121.766 121.223 0.006 0.000 2.079 62 L HA -0.237 4.101 4.340 -0.003 0.000 0.210 62 L C 2.851 179.724 176.870 0.005 0.000 1.081 62 L CA 1.367 56.211 54.840 0.006 0.000 0.752 62 L CB -0.744 41.319 42.059 0.006 0.000 0.896 62 L HN 0.273 nan 8.230 nan 0.000 0.433 63 A N 0.058 122.881 122.820 0.004 0.000 1.877 63 A HA -0.201 4.118 4.320 -0.003 0.000 0.216 63 A C 2.566 180.151 177.584 0.002 0.000 1.186 63 A CA 1.743 53.781 52.037 0.003 0.000 0.620 63 A CB -0.800 18.201 19.000 0.002 0.000 0.822 63 A HN 0.402 nan 8.150 nan 0.000 0.443 64 A N -0.197 122.624 122.820 0.002 0.000 1.948 64 A HA -0.232 4.087 4.320 -0.003 0.000 0.220 64 A C 2.099 179.685 177.584 0.004 0.000 1.177 64 A CA 1.997 54.036 52.037 0.003 0.000 0.636 64 A CB -0.449 18.554 19.000 0.005 0.000 0.815 64 A HN 0.579 nan 8.150 nan 0.000 0.449 65 K N -0.630 119.773 120.400 0.005 0.000 2.228 65 K HA -0.028 4.290 4.320 -0.003 0.000 0.202 65 K C 1.179 177.782 176.600 0.004 0.000 1.051 65 K CA 1.183 57.474 56.287 0.006 0.000 0.960 65 K CB -0.040 32.464 32.500 0.007 0.000 0.743 65 K HN 0.400 nan 8.250 nan 0.000 0.458 66 K N 0.407 120.808 120.400 0.003 0.000 2.437 66 K HA 0.079 4.397 4.320 -0.003 0.000 0.198 66 K C 1.261 177.860 176.600 -0.002 0.000 1.024 66 K CA 0.164 56.452 56.287 0.001 0.000 1.148 66 K CB 0.515 33.015 32.500 0.001 0.000 0.860 66 K HN -0.009 nan 8.250 nan 0.000 0.515 67 T N 1.077 115.630 114.554 -0.002 0.000 2.737 67 T HA -0.155 4.193 4.350 -0.003 0.000 0.265 67 T C 2.024 176.719 174.700 -0.008 0.000 1.038 67 T CA 1.504 63.601 62.100 -0.005 0.000 1.144 67 T CB -0.113 68.752 68.868 -0.005 0.000 0.866 67 T HN 0.356 nan 8.240 nan 0.000 0.434 68 A N 1.115 123.932 122.820 -0.005 0.000 2.125 68 A HA -0.108 4.211 4.320 -0.003 0.000 0.219 68 A C 1.930 179.505 177.584 -0.016 0.000 1.156 68 A CA 1.744 53.775 52.037 -0.009 0.000 0.671 68 A CB -0.513 18.487 19.000 0.000 0.000 0.794 68 A HN 0.486 nan 8.150 nan 0.000 0.459 69 D N -1.432 118.961 120.400 -0.012 0.000 2.350 69 D HA 0.146 4.784 4.640 -0.003 0.000 0.213 69 D C 1.470 177.762 176.300 -0.014 0.000 1.031 69 D CA 0.376 54.369 54.000 -0.013 0.000 0.861 69 D CB 0.049 40.844 40.800 -0.008 0.000 0.926 69 D HN 0.421 nan 8.370 nan 0.000 0.520 70 L N -0.655 120.559 121.223 -0.015 0.000 2.500 70 L HA 0.273 4.611 4.340 -0.003 0.000 0.219 70 L C -0.050 176.808 176.870 -0.021 0.000 1.057 70 L CA -0.015 54.816 54.840 -0.015 0.000 0.854 70 L CB 0.703 42.755 42.059 -0.012 0.000 1.078 70 L HN -0.069 nan 8.230 nan 0.000 0.480 71 I N 0.831 121.387 120.570 -0.024 0.000 2.306 71 I HA 0.216 4.384 4.170 -0.003 0.000 0.288 71 I C -1.472 174.621 176.117 -0.040 0.000 1.036 71 I CA -2.349 58.933 61.300 -0.031 0.000 1.221 71 I CB 1.004 38.986 38.000 -0.030 0.000 1.385 71 I HN -0.202 nan 8.210 nan 0.000 0.472 72 P HA -0.184 nan 4.420 nan 0.000 0.219 72 P C 0.899 178.155 177.300 -0.074 0.000 1.158 72 P CA 1.588 64.657 63.100 -0.050 0.000 0.895 72 P CB 0.111 31.786 31.700 -0.043 0.000 0.792 73 L N -2.167 119.006 121.223 -0.083 0.000 2.912 73 L HA 0.169 4.507 4.340 -0.003 0.000 0.240 73 L C 0.028 176.792 176.870 -0.176 0.000 1.262 73 L CA -0.525 54.237 54.840 -0.129 0.000 1.058 73 L CB -0.399 41.598 42.059 -0.103 0.000 1.383 73 L HN -0.038 nan 8.230 nan 0.000 0.512 74 C N -0.077 119.143 119.300 -0.133 0.000 2.307 74 C HA 0.327 4.786 4.460 -0.003 0.000 0.340 74 C C 0.641 175.563 174.990 -0.114 0.000 1.275 74 C CA -0.635 58.329 59.018 -0.091 0.000 1.811 74 C CB -0.099 27.623 27.740 -0.029 0.000 2.372 74 C HN 0.414 nan 8.230 nan 0.000 0.531 75 H N 4.286 123.342 119.070 -0.024 0.000 2.886 75 H HA 0.210 4.765 4.556 -0.003 0.000 0.329 75 H C -1.836 173.482 175.328 -0.017 0.000 1.044 75 H CA -0.360 55.676 56.048 -0.020 0.000 1.456 75 H CB 0.087 29.836 29.762 -0.021 0.000 1.464 75 H HN 0.508 nan 8.280 nan 0.000 0.573 76 P HA 0.096 nan 4.420 nan 0.000 0.271 76 P C -0.667 176.665 177.300 0.054 0.000 1.220 76 P CA 0.116 63.245 63.100 0.049 0.000 0.768 76 P CB 1.091 32.808 31.700 0.028 0.000 0.848 77 L N 4.446 125.691 121.223 0.036 0.000 2.376 77 L HA 0.551 4.889 4.340 -0.003 0.000 0.258 77 L C -2.189 174.692 176.870 0.018 0.000 1.013 77 L CA -2.057 52.798 54.840 0.025 0.000 0.822 77 L CB 2.649 44.719 42.059 0.018 0.000 1.388 77 L HN 0.278 nan 8.230 nan 0.000 0.413 78 P HA 0.360 nan 4.420 nan 0.000 0.294 78 P C -1.116 176.197 177.300 0.020 0.000 1.389 78 P CA -0.364 62.747 63.100 0.017 0.000 0.875 78 P CB 0.798 32.509 31.700 0.017 0.000 1.018 79 L N 3.112 124.347 121.223 0.020 0.000 2.380 79 L HA 0.214 4.552 4.340 -0.003 0.000 0.273 79 L C 1.621 178.511 176.870 0.033 0.000 1.138 79 L CA -0.071 54.784 54.840 0.025 0.000 0.832 79 L CB 0.769 42.841 42.059 0.021 0.000 1.124 79 L HN 0.431 nan 8.230 nan 0.000 0.454 80 T N -1.997 112.586 114.554 0.048 0.000 3.092 80 T HA 0.397 4.745 4.350 -0.003 0.000 0.258 80 T C 0.477 175.212 174.700 0.058 0.000 1.031 80 T CA 0.005 62.138 62.100 0.055 0.000 0.925 80 T CB 0.332 69.245 68.868 0.075 0.000 1.036 80 T HN 0.791 nan 8.240 nan 0.000 0.544 81 G N 0.170 109.003 108.800 0.054 0.000 2.476 81 G HA2 0.476 4.435 3.960 -0.003 0.000 0.309 81 G HA3 0.476 4.435 3.960 -0.003 0.000 0.309 81 G C -1.909 173.018 174.900 0.045 0.000 1.575 81 G CA -0.607 44.525 45.100 0.052 0.000 0.913 81 G HN 0.292 nan 8.290 nan 0.000 0.623 82 V N 1.312 121.246 119.914 0.034 0.000 2.612 82 V HA 0.637 4.755 4.120 -0.003 0.000 0.301 82 V C -0.523 175.585 176.094 0.023 0.000 1.059 82 V CA -0.681 61.635 62.300 0.027 0.000 0.886 82 V CB 1.902 33.736 31.823 0.019 0.000 1.007 82 V HN 0.849 nan 8.190 nan 0.000 0.426 83 E N 2.896 123.110 120.200 0.023 0.000 2.218 83 E HA 0.764 5.113 4.350 -0.003 0.000 0.263 83 E C -1.590 175.016 176.600 0.010 0.000 0.879 83 E CA -0.337 56.073 56.400 0.017 0.000 0.762 83 E CB 2.240 31.952 29.700 0.021 0.000 1.166 83 E HN 0.481 nan 8.360 nan 0.000 0.415 84 V N 4.364 124.280 119.914 0.004 0.000 2.656 84 V HA 0.579 4.697 4.120 -0.003 0.000 0.307 84 V C -0.531 175.559 176.094 -0.007 0.000 1.051 84 V CA -0.797 61.501 62.300 -0.004 0.000 0.893 84 V CB 2.055 33.876 31.823 -0.004 0.000 0.999 84 V HN 0.630 nan 8.190 nan 0.000 0.426 85 R N 2.721 123.212 120.500 -0.015 0.000 2.575 85 R HA 0.777 5.115 4.340 -0.003 0.000 0.293 85 R C -1.714 174.570 176.300 -0.026 0.000 0.983 85 R CA -0.705 55.385 56.100 -0.016 0.000 0.887 85 R CB 2.554 32.845 30.300 -0.015 0.000 1.184 85 R HN 0.469 nan 8.270 nan 0.000 0.445 86 V N 3.115 123.018 119.914 -0.017 0.000 2.376 86 V HA 0.299 4.418 4.120 -0.003 0.000 0.287 86 V C -0.329 175.761 176.094 -0.007 0.000 1.015 86 V CA -0.646 61.643 62.300 -0.018 0.000 0.834 86 V CB 1.504 33.322 31.823 -0.008 0.000 1.001 86 V HN 0.756 nan 8.190 nan 0.000 0.428 87 E N 3.242 123.438 120.200 -0.007 0.000 2.281 87 E HA 0.629 4.977 4.350 -0.003 0.000 0.262 87 E C -1.293 175.323 176.600 0.027 0.000 0.933 87 E CA -1.141 55.265 56.400 0.010 0.000 0.809 87 E CB 2.759 32.466 29.700 0.011 0.000 1.242 87 E HN 0.407 nan 8.360 nan 0.000 0.418 88 L N 2.297 123.539 121.223 0.032 0.000 2.280 88 L HA 0.307 4.646 4.340 -0.003 0.000 0.287 88 L C -1.346 175.553 176.870 0.049 0.000 1.023 88 L CA -0.118 54.747 54.840 0.041 0.000 0.819 88 L CB 0.624 42.701 42.059 0.031 0.000 1.212 88 L HN 0.477 nan 8.230 nan 0.000 0.420 89 L N 6.691 127.956 121.223 0.069 0.000 2.449 89 L HA 0.284 4.623 4.340 -0.003 0.000 0.255 89 L C 1.301 178.201 176.870 0.051 0.000 1.167 89 L CA -0.422 54.460 54.840 0.069 0.000 1.090 89 L CB 0.088 42.210 42.059 0.106 0.000 1.385 89 L HN 0.738 nan 8.230 nan 0.000 0.411 90 K N 1.660 122.082 120.400 0.037 0.000 2.049 90 K HA -0.289 4.029 4.320 -0.003 0.000 0.219 90 K C 2.064 178.678 176.600 0.023 0.000 1.056 90 K CA 2.025 58.329 56.287 0.028 0.000 0.946 90 K CB -0.220 32.293 32.500 0.022 0.000 0.723 90 K HN 0.663 nan 8.250 nan 0.000 0.453 91 A N 1.442 124.275 122.820 0.020 0.000 2.019 91 A HA -0.185 4.133 4.320 -0.003 0.000 0.219 91 A C 1.519 179.110 177.584 0.011 0.000 1.164 91 A CA 1.481 53.526 52.037 0.014 0.000 0.644 91 A CB -0.289 18.718 19.000 0.012 0.000 0.805 91 A HN 0.393 nan 8.150 nan 0.000 0.449 92 E N -0.569 119.641 120.200 0.016 0.000 2.463 92 E HA 0.095 4.443 4.350 -0.003 0.000 0.193 92 E C -0.529 176.079 176.600 0.013 0.000 1.041 92 E CA -0.242 56.162 56.400 0.006 0.000 0.879 92 E CB 0.007 29.708 29.700 0.002 0.000 0.997 92 E HN 0.505 nan 8.360 nan 0.000 0.478 93 K N 1.409 121.822 120.400 0.022 0.000 3.278 93 K HA -0.250 4.068 4.320 -0.003 0.000 0.270 93 K C -0.396 176.228 176.600 0.041 0.000 0.955 93 K CA 0.705 57.008 56.287 0.027 0.000 0.723 93 K CB -1.497 31.014 32.500 0.018 0.000 1.382 93 K HN 0.324 nan 8.250 nan 0.000 0.461 94 R N -2.629 117.908 120.500 0.062 0.000 2.690 94 R HA 0.528 4.867 4.340 -0.003 0.000 0.269 94 R C -1.318 175.060 176.300 0.130 0.000 1.037 94 R CA -1.182 54.977 56.100 0.099 0.000 0.877 94 R CB 1.164 31.526 30.300 0.105 0.000 1.255 94 R HN -0.068 nan 8.270 nan 0.000 0.467 95 V N 1.688 121.689 119.914 0.145 0.000 2.472 95 V HA 0.540 4.658 4.120 -0.003 0.000 0.290 95 V C 0.087 176.260 176.094 0.133 0.000 1.037 95 V CA -0.785 61.583 62.300 0.114 0.000 0.908 95 V CB 1.543 33.410 31.823 0.072 0.000 0.985 95 V HN 0.678 nan 8.190 nan 0.000 0.454 96 R N 3.992 124.521 120.500 0.049 0.000 2.589 96 R HA 0.766 5.105 4.340 -0.003 0.000 0.293 96 R C -1.509 174.674 176.300 -0.196 0.000 0.963 96 R CA -0.621 55.376 56.100 -0.171 0.000 0.905 96 R CB 1.359 31.589 30.300 -0.116 0.000 1.144 96 R HN 0.718 nan 8.270 nan 0.000 0.459 97 I N 3.074 123.456 120.570 -0.314 0.000 2.478 97 I HA 0.313 4.481 4.170 -0.003 0.000 0.287 97 I C -0.789 175.217 176.117 -0.186 0.000 1.042 97 I CA -0.582 60.608 61.300 -0.183 0.000 1.067 97 I CB 2.247 40.175 38.000 -0.120 0.000 1.233 97 I HN 0.572 nan 8.210 nan 0.000 0.431 98 E N 4.721 124.854 120.200 -0.113 0.000 2.256 98 E HA 0.872 5.220 4.350 -0.003 0.000 0.267 98 E C -1.078 175.500 176.600 -0.037 0.000 0.892 98 E CA -1.032 55.321 56.400 -0.077 0.000 0.775 98 E CB 2.858 32.521 29.700 -0.063 0.000 1.207 98 E HN 0.650 nan 8.360 nan 0.000 0.420 99 A N 1.581 124.391 122.820 -0.017 0.000 2.517 99 A HA 0.645 4.963 4.320 -0.003 0.000 0.297 99 A C -1.018 176.578 177.584 0.021 0.000 1.050 99 A CA -0.645 51.392 52.037 0.000 0.000 0.694 99 A CB 1.926 20.923 19.000 -0.004 0.000 1.277 99 A HN 0.423 nan 8.150 nan 0.000 0.400 100 T N 1.504 116.076 114.554 0.030 0.000 2.848 100 T HA 0.609 4.958 4.350 -0.003 0.000 0.285 100 T C -0.757 173.969 174.700 0.044 0.000 0.995 100 T CA -0.357 61.773 62.100 0.050 0.000 0.970 100 T CB 1.404 70.310 68.868 0.063 0.000 0.976 100 T HN 0.633 nan 8.240 nan 0.000 0.441 101 V N 3.742 123.680 119.914 0.039 0.000 2.769 101 V HA 0.623 4.742 4.120 -0.003 0.000 0.312 101 V C -0.377 175.737 176.094 0.033 0.000 1.061 101 V CA -0.899 61.419 62.300 0.031 0.000 0.931 101 V CB 2.178 34.008 31.823 0.013 0.000 1.010 101 V HN 0.735 nan 8.190 nan 0.000 0.433 102 K N 1.436 121.866 120.400 0.049 0.000 2.426 102 K HA 0.805 5.123 4.320 -0.003 0.000 0.251 102 K C -0.789 175.847 176.600 0.060 0.000 0.941 102 K CA -0.579 55.751 56.287 0.070 0.000 0.808 102 K CB 2.492 35.105 32.500 0.190 0.000 1.265 102 K HN 0.771 nan 8.250 nan 0.000 0.432 103 T N 0.388 114.966 114.554 0.040 0.000 2.671 103 T HA 0.410 4.759 4.350 -0.003 0.000 0.300 103 T C -1.721 173.023 174.700 0.073 0.000 1.238 103 T CA -0.730 61.396 62.100 0.044 0.000 1.020 103 T CB 1.193 70.060 68.868 -0.002 0.000 1.503 103 T HN 0.506 nan 8.240 nan 0.000 0.497 104 K N 1.153 121.588 120.400 0.058 0.000 2.920 104 K HA 0.710 5.028 4.320 -0.003 0.000 0.175 104 K C -0.767 175.846 176.600 0.022 0.000 1.099 104 K CA -0.526 55.802 56.287 0.069 0.000 0.939 104 K CB 1.143 33.695 32.500 0.087 0.000 1.148 104 K HN 0.668 nan 8.250 nan 0.000 0.613 105 A N 0.768 123.582 122.820 -0.011 0.000 2.525 105 A HA 0.533 4.852 4.320 -0.003 0.000 0.291 105 A C -0.646 176.902 177.584 -0.059 0.000 1.268 105 A CA -0.685 51.332 52.037 -0.033 0.000 0.712 105 A CB 0.775 19.749 19.000 -0.043 0.000 1.320 105 A HN 0.353 nan 8.150 nan 0.000 0.456 106 E N -0.176 119.972 120.200 -0.088 0.000 2.465 106 E HA 0.283 4.631 4.350 -0.003 0.000 0.195 106 E C -0.287 176.222 176.600 -0.152 0.000 1.028 106 E CA 0.358 56.696 56.400 -0.104 0.000 0.899 106 E CB 0.856 30.496 29.700 -0.099 0.000 1.032 106 E HN 0.330 nan 8.360 nan 0.000 0.468 107 T N 0.041 114.497 114.554 -0.163 0.000 2.876 107 T HA 0.587 4.935 4.350 -0.003 0.000 0.289 107 T C 0.296 174.928 174.700 -0.114 0.000 1.014 107 T CA -0.606 61.388 62.100 -0.178 0.000 0.986 107 T CB 1.417 70.105 68.868 -0.299 0.000 1.021 107 T HN 0.214 nan 8.240 nan 0.000 0.458 108 G N 0.479 109.219 108.800 -0.100 0.000 2.683 108 G HA2 0.419 4.377 3.960 -0.003 0.000 0.260 108 G HA3 0.419 4.377 3.960 -0.003 0.000 0.260 108 G C 0.581 175.439 174.900 -0.071 0.000 1.238 108 G CA -0.034 45.006 45.100 -0.099 0.000 0.934 108 G HN 0.978 nan 8.290 nan 0.000 0.534 109 V N -2.828 117.042 119.914 -0.074 0.000 2.909 109 V HA 0.353 4.472 4.120 -0.003 0.000 0.362 109 V C 0.902 176.969 176.094 -0.045 0.000 1.356 109 V CA -0.149 62.122 62.300 -0.048 0.000 1.195 109 V CB 0.092 31.890 31.823 -0.041 0.000 1.256 109 V HN 0.557 nan 8.190 nan 0.000 0.567 110 E N 0.578 120.741 120.200 -0.061 0.000 2.106 110 E HA -0.078 4.271 4.350 -0.003 0.000 0.192 110 E C 1.966 178.538 176.600 -0.046 0.000 0.984 110 E CA 1.672 58.034 56.400 -0.064 0.000 0.806 110 E CB -0.231 29.406 29.700 -0.105 0.000 0.750 110 E HN 0.431 nan 8.360 nan 0.000 0.458 111 M N 0.503 120.079 119.600 -0.041 0.000 2.117 111 M HA -0.137 4.342 4.480 -0.003 0.000 0.262 111 M C 1.923 178.211 176.300 -0.020 0.000 1.065 111 M CA 1.537 56.819 55.300 -0.030 0.000 1.114 111 M CB -0.872 31.713 32.600 -0.024 0.000 1.361 111 M HN 0.002 nan 8.290 nan 0.000 0.408 112 E N 0.541 120.731 120.200 -0.015 0.000 2.085 112 E HA -0.099 4.249 4.350 -0.003 0.000 0.194 112 E C 2.131 178.727 176.600 -0.007 0.000 0.994 112 E CA 1.781 58.176 56.400 -0.008 0.000 0.801 112 E CB -0.444 29.253 29.700 -0.005 0.000 0.743 112 E HN 0.527 nan 8.360 nan 0.000 0.453 113 A N 0.391 123.206 122.820 -0.007 0.000 1.872 113 A HA -0.132 4.186 4.320 -0.003 0.000 0.214 113 A C 2.097 179.677 177.584 -0.006 0.000 1.187 113 A CA 1.289 53.325 52.037 -0.001 0.000 0.614 113 A CB -0.321 18.683 19.000 0.007 0.000 0.826 113 A HN 0.112 nan 8.150 nan 0.000 0.442 114 M N -0.040 119.553 119.600 -0.011 0.000 2.108 114 M HA -0.129 4.349 4.480 -0.003 0.000 0.261 114 M C 2.192 178.484 176.300 -0.012 0.000 1.066 114 M CA 2.153 57.445 55.300 -0.013 0.000 1.107 114 M CB -1.846 30.742 32.600 -0.021 0.000 1.356 114 M HN 0.469 nan 8.290 nan 0.000 0.406 115 T N 0.917 115.463 114.554 -0.013 0.000 2.777 115 T HA -0.026 4.323 4.350 -0.003 0.000 0.266 115 T C 1.906 176.602 174.700 -0.007 0.000 1.040 115 T CA 1.519 63.613 62.100 -0.010 0.000 1.141 115 T CB -0.374 68.488 68.868 -0.010 0.000 0.868 115 T HN 0.486 nan 8.240 nan 0.000 0.444 116 A N 0.561 123.377 122.820 -0.006 0.000 1.940 116 A HA -0.157 4.162 4.320 -0.003 0.000 0.219 116 A C 2.675 180.254 177.584 -0.009 0.000 1.176 116 A CA 1.614 53.648 52.037 -0.005 0.000 0.631 116 A CB -1.321 17.677 19.000 -0.003 0.000 0.814 116 A HN 0.630 nan 8.150 nan 0.000 0.446 117 C N -1.457 117.834 119.300 -0.015 0.000 2.466 117 C HA 0.192 4.650 4.460 -0.003 0.000 0.278 117 C C 3.327 178.307 174.990 -0.016 0.000 1.288 117 C CA 0.517 59.520 59.018 -0.025 0.000 1.722 117 C CB -1.198 26.520 27.740 -0.037 0.000 2.017 117 C HN 0.716 nan 8.230 nan 0.000 0.488 118 A N 0.346 123.160 122.820 -0.010 0.000 1.933 118 A HA -0.104 4.215 4.320 -0.003 0.000 0.218 118 A C 2.224 179.809 177.584 0.000 0.000 1.175 118 A CA 2.231 54.265 52.037 -0.005 0.000 0.628 118 A CB -0.616 18.379 19.000 -0.008 0.000 0.814 118 A HN 0.383 nan 8.150 nan 0.000 0.444 119 V N -0.456 119.459 119.914 0.001 0.000 2.407 119 V HA -0.123 3.996 4.120 -0.003 0.000 0.245 119 V C 3.015 179.119 176.094 0.016 0.000 1.041 119 V CA 1.558 63.863 62.300 0.009 0.000 1.040 119 V CB -1.180 30.646 31.823 0.007 0.000 0.671 119 V HN 0.585 nan 8.190 nan 0.000 0.455 120 A N 0.206 123.031 122.820 0.009 0.000 1.978 120 A HA -0.159 4.160 4.320 -0.003 0.000 0.220 120 A C 2.365 179.962 177.584 0.022 0.000 1.170 120 A CA 2.255 54.298 52.037 0.010 0.000 0.636 120 A CB -0.632 18.367 19.000 -0.003 0.000 0.810 120 A HN 0.569 nan 8.150 nan 0.000 0.448 121 A N -0.541 122.291 122.820 0.021 0.000 1.898 121 A HA 0.104 4.423 4.320 -0.003 0.000 0.214 121 A C 2.127 179.754 177.584 0.072 0.000 1.183 121 A CA 1.177 53.239 52.037 0.041 0.000 0.622 121 A CB -0.530 18.487 19.000 0.029 0.000 0.824 121 A HN 0.438 nan 8.150 nan 0.000 0.444 122 L N -0.397 120.858 121.223 0.054 0.000 2.079 122 L HA -0.197 4.142 4.340 -0.003 0.000 0.210 122 L C 2.772 179.718 176.870 0.126 0.000 1.081 122 L CA 1.827 56.714 54.840 0.077 0.000 0.752 122 L CB -0.699 41.383 42.059 0.039 0.000 0.896 122 L HN 0.366 nan 8.230 nan 0.000 0.433 123 T N -0.844 113.758 114.554 0.080 0.000 2.746 123 T HA -0.150 4.198 4.350 -0.003 0.000 0.267 123 T C 1.984 176.726 174.700 0.070 0.000 1.039 123 T CA 1.321 63.461 62.100 0.066 0.000 1.142 123 T CB -0.183 68.708 68.868 0.038 0.000 0.866 123 T HN 0.067 nan 8.240 nan 0.000 0.444 124 V N 0.699 120.658 119.914 0.075 0.000 2.255 124 V HA -0.221 3.897 4.120 -0.003 0.000 0.247 124 V C 2.018 178.163 176.094 0.085 0.000 1.051 124 V CA 1.897 64.238 62.300 0.068 0.000 1.018 124 V CB -0.810 31.056 31.823 0.073 0.000 0.641 124 V HN 0.503 nan 8.190 nan 0.000 0.445 125 Y N 1.538 121.846 120.300 0.014 0.000 2.114 125 Y HA -0.341 4.208 4.550 -0.002 0.000 0.282 125 Y C 2.381 178.287 175.900 0.011 0.000 1.165 125 Y CA 2.323 60.431 58.100 0.014 0.000 1.148 125 Y CB -0.583 37.886 38.460 0.015 0.000 0.972 125 Y HN 0.460 nan 8.280 nan 0.000 0.504 126 D N -0.623 119.812 120.400 0.059 0.000 2.123 126 D HA -0.217 4.421 4.640 -0.003 0.000 0.196 126 D C 1.865 178.112 176.300 -0.087 0.000 0.992 126 D CA 1.915 55.899 54.000 -0.027 0.000 0.833 126 D CB -0.124 40.706 40.800 0.051 0.000 0.954 126 D HN 0.281 nan 8.370 nan 0.000 0.455 127 M N -0.399 119.172 119.600 -0.048 0.000 2.557 127 M HA 0.060 4.538 4.480 -0.003 0.000 0.259 127 M C 1.191 177.446 176.300 -0.075 0.000 1.086 127 M CA 0.808 56.080 55.300 -0.046 0.000 1.096 127 M CB -0.173 32.417 32.600 -0.017 0.000 1.424 127 M HN 0.233 nan 8.290 nan 0.000 0.488 128 L N -0.785 120.360 121.223 -0.131 0.000 3.086 128 L HA 0.069 4.407 4.340 -0.003 0.000 0.274 128 L C 1.750 178.484 176.870 -0.227 0.000 1.184 128 L CA -0.091 54.667 54.840 -0.136 0.000 1.002 128 L CB 0.034 42.043 42.059 -0.082 0.000 1.383 128 L HN 0.233 nan 8.230 nan 0.000 0.582 129 K N 1.021 121.179 120.400 -0.403 0.000 2.442 129 K HA -0.084 4.234 4.320 -0.003 0.000 0.199 129 K C 1.777 178.243 176.600 -0.224 0.000 1.044 129 K CA 1.294 57.285 56.287 -0.494 0.000 0.941 129 K CB -0.223 31.846 32.500 -0.718 0.000 0.759 129 K HN 0.210 nan 8.250 nan 0.000 0.472 130 A N 1.738 124.466 122.820 -0.154 0.000 1.898 130 A HA 0.040 4.358 4.320 -0.003 0.000 0.216 130 A C 2.525 180.069 177.584 -0.067 0.000 1.181 130 A CA 1.428 53.413 52.037 -0.088 0.000 0.620 130 A CB -0.774 18.187 19.000 -0.066 0.000 0.819 130 A HN 0.468 nan 8.150 nan 0.000 0.442 131 A N -0.387 122.392 122.820 -0.069 0.000 1.873 131 A HA 0.207 4.525 4.320 -0.003 0.000 0.215 131 A C 1.317 178.878 177.584 -0.037 0.000 1.186 131 A CA 1.772 53.783 52.037 -0.044 0.000 0.616 131 A CB -0.563 18.414 19.000 -0.037 0.000 0.823 131 A HN 1.316 nan 8.150 nan 0.000 0.442 132 S N -2.363 113.306 115.700 -0.052 0.000 2.566 132 S HA 0.511 4.979 4.470 -0.003 0.000 0.273 132 S C -0.299 174.284 174.600 -0.028 0.000 1.157 132 S CA -0.855 57.331 58.200 -0.023 0.000 0.938 132 S CB 1.717 64.921 63.200 0.005 0.000 1.087 132 S HN 0.145 nan 8.310 nan 0.000 0.474 133 K N 1.982 122.391 120.400 0.016 0.000 2.459 133 K HA 0.145 4.464 4.320 -0.003 0.000 0.193 133 K C 1.634 178.351 176.600 0.196 0.000 1.030 133 K CA 0.885 57.224 56.287 0.087 0.000 1.026 133 K CB -0.433 32.117 32.500 0.084 0.000 0.809 133 K HN 0.851 nan 8.250 nan 0.000 0.504 134 G N 1.028 109.905 108.800 0.129 0.000 2.712 134 G HA2 0.011 3.969 3.960 -0.003 0.000 0.212 134 G HA3 0.011 3.969 3.960 -0.003 0.000 0.212 134 G C 0.708 175.699 174.900 0.152 0.000 1.142 134 G CA -0.318 44.854 45.100 0.121 0.000 0.789 134 G HN 0.108 nan 8.290 nan 0.000 0.535 135 L N 0.885 122.238 121.223 0.217 0.000 2.581 135 L HA 0.064 4.403 4.340 -0.003 0.000 0.299 135 L C -0.123 176.859 176.870 0.186 0.000 1.261 135 L CA 0.208 55.184 54.840 0.226 0.000 0.866 135 L CB 0.620 42.858 42.059 0.298 0.000 1.113 135 L HN -0.128 nan 8.230 nan 0.000 0.514 136 V N 4.294 124.276 119.914 0.113 0.000 2.656 136 V HA 0.420 4.539 4.120 -0.003 0.000 0.307 136 V C 0.022 176.148 176.094 0.053 0.000 1.051 136 V CA -0.531 61.797 62.300 0.046 0.000 0.893 136 V CB 2.067 33.909 31.823 0.032 0.000 0.999 136 V HN 0.457 nan 8.190 nan 0.000 0.426 137 I N 4.181 124.757 120.570 0.010 0.000 2.342 137 I HA 0.560 4.729 4.170 -0.003 0.000 0.291 137 I C 0.304 176.451 176.117 0.050 0.000 1.010 137 I CA 0.295 61.617 61.300 0.037 0.000 1.308 137 I CB 1.604 39.600 38.000 -0.006 0.000 1.400 137 I HN 0.841 nan 8.210 nan 0.000 0.488 138 S N 4.800 120.564 115.700 0.106 0.000 2.588 138 S HA 0.398 4.867 4.470 -0.003 0.000 0.275 138 S C -0.391 174.329 174.600 0.200 0.000 1.130 138 S CA -0.700 57.567 58.200 0.112 0.000 0.855 138 S CB 2.135 65.380 63.200 0.075 0.000 1.116 138 S HN 0.577 nan 8.310 nan 0.000 0.472 139 Q N -0.411 119.483 119.800 0.156 0.000 2.481 139 Q HA -0.120 4.219 4.340 -0.003 0.000 0.272 139 Q C -0.392 175.722 176.000 0.189 0.000 1.157 139 Q CA 0.599 56.524 55.803 0.204 0.000 0.935 139 Q CB -2.322 26.605 28.738 0.314 0.000 1.338 139 Q HN 0.779 nan 8.270 nan 0.000 0.494 140 V N 1.781 121.760 119.914 0.109 0.000 2.450 140 V HA 0.149 4.267 4.120 -0.003 0.000 0.281 140 V C 1.052 177.184 176.094 0.063 0.000 1.019 140 V CA 0.930 63.265 62.300 0.060 0.000 1.062 140 V CB 0.090 31.930 31.823 0.028 0.000 0.979 140 V HN 0.364 nan 8.190 nan 0.000 0.477 141 R N 3.934 124.476 120.500 0.070 0.000 2.710 141 R HA 0.728 5.066 4.340 -0.003 0.000 0.270 141 R C -1.564 174.794 176.300 0.096 0.000 1.021 141 R CA -1.174 54.978 56.100 0.087 0.000 0.889 141 R CB 1.443 31.821 30.300 0.131 0.000 1.243 141 R HN 0.388 nan 8.270 nan 0.000 0.464 142 L N 1.883 123.175 121.223 0.115 0.000 2.371 142 L HA 0.297 4.635 4.340 -0.003 0.000 0.272 142 L C 0.027 177.102 176.870 0.342 0.000 1.124 142 L CA -0.117 54.820 54.840 0.163 0.000 0.816 142 L CB 1.009 43.094 42.059 0.044 0.000 1.129 142 L HN 0.840 nan 8.230 nan 0.000 0.448 143 L N 3.254 124.658 121.223 0.302 0.000 2.433 143 L HA 0.251 4.589 4.340 -0.003 0.000 0.200 143 L C 0.243 177.302 176.870 0.316 0.000 1.059 143 L CA -0.079 54.918 54.840 0.262 0.000 0.835 143 L CB -0.024 42.129 42.059 0.157 0.000 1.076 143 L HN 0.644 nan 8.230 nan 0.000 0.481 144 H N 0.457 119.671 119.070 0.240 0.000 3.016 144 H HA 0.450 5.005 4.556 -0.002 0.000 0.362 144 H C -1.801 173.677 175.328 0.249 0.000 1.233 144 H CA -0.603 55.583 56.048 0.229 0.000 1.124 144 H CB 2.953 32.770 29.762 0.090 0.000 1.850 144 H HN -0.151 nan 8.280 nan 0.000 0.549 145 K N 2.487 122.397 120.400 -0.817 0.000 2.527 145 K HA 0.684 5.003 4.320 -0.003 0.000 0.260 145 K C -2.121 174.091 176.600 -0.646 0.000 0.937 145 K CA -0.431 55.539 56.287 -0.529 0.000 0.826 145 K CB 2.481 34.896 32.500 -0.142 0.000 1.359 145 K HN 0.735 nan 8.250 nan 0.000 0.434 146 A N 1.198 123.830 122.820 -0.312 0.000 2.609 146 A HA 0.841 5.160 4.320 -0.003 0.000 0.291 146 A C -0.479 177.007 177.584 -0.163 0.000 1.096 146 A CA -0.187 51.774 52.037 -0.127 0.000 0.684 146 A CB 1.259 20.316 19.000 0.095 0.000 1.282 146 A HN 1.268 nan 8.150 nan 0.000 0.412 147 G N -0.951 107.790 108.800 -0.099 0.000 2.733 147 G HA2 0.599 4.558 3.960 -0.003 0.000 0.686 147 G HA3 0.599 4.558 3.960 -0.003 0.000 0.686 147 G C 1.167 176.014 174.900 -0.087 0.000 1.373 147 G CA 0.652 45.681 45.100 -0.119 0.000 0.838 147 G HN 3.174 nan 8.290 nan 0.000 0.588 148 G N -0.072 108.691 108.800 -0.062 0.000 2.781 148 G HA2 0.086 4.044 3.960 -0.003 0.000 0.683 148 G HA3 0.086 4.044 3.960 -0.003 0.000 0.683 148 G C 0.828 175.709 174.900 -0.031 0.000 1.390 148 G CA 0.558 45.625 45.100 -0.055 0.000 0.850 148 G HN 1.451 nan 8.290 nan 0.000 0.557 149 K N 0.071 120.453 120.400 -0.030 0.000 2.020 149 K HA -0.103 4.216 4.320 -0.003 0.000 0.212 149 K C 2.849 179.443 176.600 -0.009 0.000 1.050 149 K CA 1.942 58.219 56.287 -0.017 0.000 0.929 149 K CB -0.442 32.046 32.500 -0.020 0.000 0.714 149 K HN 0.410 nan 8.250 nan 0.000 0.443 150 S N 0.531 116.219 115.700 -0.020 0.000 2.444 150 S HA -0.134 4.335 4.470 -0.003 0.000 0.244 150 S C 1.155 175.768 174.600 0.022 0.000 1.025 150 S CA 0.913 59.109 58.200 -0.007 0.000 0.995 150 S CB -0.823 62.355 63.200 -0.038 0.000 0.781 150 S HN 0.670 nan 8.310 nan 0.000 0.496 151 G N 1.092 109.900 108.800 0.013 0.000 2.698 151 G HA2 -0.287 3.672 3.960 -0.003 0.000 0.233 151 G HA3 -0.287 3.672 3.960 -0.003 0.000 0.233 151 G C -0.396 174.532 174.900 0.046 0.000 1.352 151 G CA -0.068 45.051 45.100 0.032 0.000 0.879 151 G HN 0.465 nan 8.290 nan 0.000 0.567 152 E N -0.999 119.243 120.200 0.070 0.000 2.383 152 E HA 0.456 4.805 4.350 -0.003 0.000 0.264 152 E C -0.442 176.241 176.600 0.139 0.000 1.050 152 E CA -0.470 55.981 56.400 0.086 0.000 0.896 152 E CB 0.581 30.367 29.700 0.144 0.000 0.982 152 E HN 0.638 nan 8.360 nan 0.000 0.424 153 W N 3.171 124.407 121.300 -0.107 0.000 2.975 153 W HA 0.554 5.212 4.660 -0.002 0.000 0.342 153 W C -1.327 175.175 176.519 -0.027 0.000 1.168 153 W CA -0.795 56.508 57.345 -0.069 0.000 1.141 153 W CB 1.422 30.822 29.460 -0.099 0.000 1.445 153 W HN 0.512 nan 8.180 nan 0.000 0.560 154 R N 3.231 123.170 120.500 -0.934 0.000 2.604 154 R HA 0.348 4.686 4.340 -0.003 0.000 0.261 154 R C -0.636 174.879 176.300 -1.309 0.000 1.080 154 R CA -0.836 54.835 56.100 -0.714 0.000 0.917 154 R CB 1.740 31.887 30.300 -0.255 0.000 1.252 154 R HN 0.723 nan 8.270 nan 0.000 0.456 155 R N 0.000 119.988 120.500 -0.853 0.000 2.786 155 R HA 0.000 4.338 4.340 -0.003 0.000 0.208 155 R CA 0.000 55.753 56.100 -0.578 0.000 0.921 155 R CB 0.000 30.218 30.300 -0.137 0.000 0.687 155 R HN 0.000 nan 8.270 nan 0.000 0.535