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 1z5g_1_B DATA FIRST_RESID 6 DATA SEQUENCE STLNPGTNVA KLAEQAPVHW VSVAQIENSL TGRPPMAVGF DIDDTVLFSS DATA SEQUENCE PGFWRGKKTY SPDSDDYLKN PAFWEKMNNG WDEFSIPKEA ARQLIDMHVR DATA SEQUENCE RGDSIYFVTG RSQTKTETVS KTLADNFHIP AANMNPVIFA GDKPEQNTKV DATA SEQUENCE QWLQEKNMRI FYGDSDNDIT AARDCGIRGI RILRAANSTY KPLPQAGAFG DATA SEQUENCE EEVIVNSEY 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 6 S HA 0.000 nan 4.470 nan 0.000 0.327 6 S C 0.000 174.602 174.600 0.004 0.000 1.055 6 S CA 0.000 58.203 58.200 0.005 0.000 1.107 6 S CB 0.000 63.203 63.200 0.005 0.000 0.593 7 T N 2.861 117.417 114.554 0.003 0.000 2.910 7 T HA 0.363 4.713 4.350 0.000 0.000 0.293 7 T C 1.204 175.906 174.700 0.002 0.000 1.015 7 T CA -0.057 62.045 62.100 0.003 0.000 1.094 7 T CB 1.101 69.971 68.868 0.003 0.000 0.968 7 T HN 0.443 nan 8.240 nan 0.000 0.521 8 L N 1.992 123.217 121.223 0.002 0.000 2.017 8 L HA 0.033 4.373 4.340 0.000 0.000 0.208 8 L C 0.666 177.536 176.870 0.001 0.000 1.073 8 L CA 1.809 56.649 54.840 0.001 0.000 0.745 8 L CB -0.167 41.892 42.059 0.001 0.000 0.894 8 L HN 0.522 nan 8.230 nan 0.000 0.432 9 N N 0.087 118.787 118.700 0.001 0.000 2.851 9 N HA 0.262 5.002 4.740 0.000 0.000 0.248 9 N C -1.760 173.751 175.510 0.001 0.000 1.221 9 N CA -0.642 52.409 53.050 0.000 0.000 0.847 9 N CB 0.923 39.410 38.487 -0.000 0.000 1.150 9 N HN 0.284 nan 8.380 nan 0.000 0.507 10 P HA 0.020 nan 4.420 nan 0.000 0.221 10 P C 0.832 178.133 177.300 0.002 0.000 1.150 10 P CA 0.713 63.814 63.100 0.002 0.000 0.800 10 P CB 0.598 32.299 31.700 0.002 0.000 0.787 11 G N -0.670 108.130 108.800 0.001 0.000 2.749 11 G HA2 -0.118 3.842 3.960 0.000 0.000 0.242 11 G HA3 -0.118 3.842 3.960 0.000 0.000 0.242 11 G C -0.429 174.472 174.900 0.001 0.000 1.364 11 G CA 0.070 45.170 45.100 0.001 0.000 0.888 11 G HN 0.653 nan 8.290 nan 0.000 0.566 12 T N -1.104 113.451 114.554 0.001 0.000 2.711 12 T HA 0.640 4.990 4.350 0.000 0.000 0.302 12 T C -0.803 173.898 174.700 0.002 0.000 1.373 12 T CA 0.520 62.622 62.100 0.002 0.000 1.000 12 T CB 1.433 70.302 68.868 0.002 0.000 1.483 12 T HN 2.014 nan 8.240 nan 0.000 0.499 13 N N -0.551 118.151 118.700 0.003 0.000 2.525 13 N HA 0.451 5.191 4.740 0.000 0.000 0.270 13 N C 0.344 175.856 175.510 0.003 0.000 1.321 13 N CA -0.661 52.391 53.050 0.003 0.000 0.797 13 N CB 1.138 39.627 38.487 0.003 0.000 1.529 13 N HN 0.296 nan 8.380 nan 0.000 0.491 14 V N -0.017 119.898 119.914 0.003 0.000 2.759 14 V HA -0.041 4.079 4.120 0.000 0.000 0.256 14 V C 1.962 178.059 176.094 0.005 0.000 1.080 14 V CA 2.230 64.532 62.300 0.003 0.000 1.101 14 V CB -1.156 30.669 31.823 0.002 0.000 0.698 14 V HN 0.845 nan 8.190 nan 0.000 0.477 15 A N -0.102 122.722 122.820 0.006 0.000 1.897 15 A HA -0.182 4.138 4.320 0.000 0.000 0.215 15 A C 2.186 179.776 177.584 0.009 0.000 1.181 15 A CA 1.964 54.005 52.037 0.007 0.000 0.620 15 A CB -0.509 18.495 19.000 0.007 0.000 0.821 15 A HN 0.505 nan 8.150 nan 0.000 0.443 16 K N 0.174 120.580 120.400 0.009 0.000 2.057 16 K HA 0.061 4.381 4.320 0.000 0.000 0.206 16 K C 1.729 178.336 176.600 0.011 0.000 1.050 16 K CA 1.202 57.495 56.287 0.010 0.000 0.935 16 K CB -0.578 31.927 32.500 0.009 0.000 0.715 16 K HN 0.448 nan 8.250 nan 0.000 0.439 17 L N -0.188 121.040 121.223 0.008 0.000 2.079 17 L HA -0.129 4.211 4.340 0.000 0.000 0.210 17 L C 2.137 179.011 176.870 0.007 0.000 1.081 17 L CA 1.441 56.284 54.840 0.006 0.000 0.752 17 L CB -0.451 41.610 42.059 0.003 0.000 0.896 17 L HN 0.254 nan 8.230 nan 0.000 0.433 18 A N -1.111 121.715 122.820 0.009 0.000 2.275 18 A HA -0.005 4.315 4.320 0.000 0.000 0.212 18 A C 0.941 178.536 177.584 0.019 0.000 1.201 18 A CA -0.258 51.786 52.037 0.011 0.000 0.843 18 A CB -0.283 18.723 19.000 0.009 0.000 0.873 18 A HN 0.343 nan 8.150 nan 0.000 0.492 19 E N 1.187 121.400 120.200 0.021 0.000 2.465 19 E HA 0.086 4.436 4.350 0.000 0.000 0.260 19 E C -0.589 176.037 176.600 0.043 0.000 0.980 19 E CA 0.201 56.619 56.400 0.029 0.000 0.927 19 E CB 0.298 30.013 29.700 0.025 0.000 0.934 19 E HN 0.323 nan 8.360 nan 0.000 0.459 20 Q N 1.634 121.467 119.800 0.054 0.000 2.365 20 Q HA 0.485 4.825 4.340 0.000 0.000 0.269 20 Q C -0.889 175.165 176.000 0.089 0.000 1.061 20 Q CA -0.778 55.077 55.803 0.087 0.000 0.816 20 Q CB 2.085 30.881 28.738 0.098 0.000 1.325 20 Q HN 0.618 nan 8.270 nan 0.000 0.446 21 A N 3.341 126.234 122.820 0.121 0.000 2.340 21 A HA 0.528 4.848 4.320 0.000 0.000 0.268 21 A C -1.897 175.733 177.584 0.076 0.000 1.100 21 A CA -1.138 50.949 52.037 0.083 0.000 0.803 21 A CB -0.141 18.909 19.000 0.084 0.000 1.043 21 A HN 0.456 nan 8.150 nan 0.000 0.488 22 P HA 0.298 nan 4.420 nan 0.000 0.252 22 P C -0.974 176.298 177.300 -0.047 0.000 1.727 22 P CA 0.191 63.294 63.100 0.005 0.000 1.134 22 P CB 0.115 31.810 31.700 -0.007 0.000 1.876 23 V N 2.885 122.752 119.914 -0.078 0.000 2.769 23 V HA 0.234 4.354 4.120 0.000 0.000 0.312 23 V C 0.229 176.179 176.094 -0.240 0.000 1.061 23 V CA -0.848 61.285 62.300 -0.278 0.000 0.931 23 V CB 2.077 33.515 31.823 -0.641 0.000 1.010 23 V HN 0.496 nan 8.190 nan 0.000 0.433 24 H N 3.306 122.178 119.070 -0.330 0.000 2.908 24 H HA 0.247 4.803 4.556 0.000 0.000 0.269 24 H C -1.064 174.151 175.328 -0.189 0.000 1.303 24 H CA -0.682 55.264 56.048 -0.171 0.000 1.341 24 H CB 0.238 29.943 29.762 -0.094 0.000 1.519 24 H HN 0.649 nan 8.280 nan 0.000 0.505 25 W N 5.332 126.757 121.300 0.208 0.000 2.261 25 W HA 0.335 4.995 4.660 0.000 0.000 0.323 25 W C -0.317 176.249 176.519 0.078 0.000 1.243 25 W CA -0.477 56.922 57.345 0.091 0.000 1.210 25 W CB 1.071 30.576 29.460 0.074 0.000 1.149 25 W HN 0.283 nan 8.180 nan 0.000 0.562 26 V N -0.055 120.017 119.914 0.263 0.000 3.130 26 V HA 0.818 4.938 4.120 0.000 0.000 0.310 26 V C -0.272 175.904 176.094 0.137 0.000 1.158 26 V CA -1.185 61.200 62.300 0.142 0.000 1.029 26 V CB 1.336 33.166 31.823 0.011 0.000 1.057 26 V HN 0.548 nan 8.190 nan 0.000 0.436 27 S N 0.693 116.448 115.700 0.093 0.000 2.664 27 S HA 0.630 5.100 4.470 0.000 0.000 0.304 27 S C 0.740 175.368 174.600 0.048 0.000 1.099 27 S CA -0.112 58.127 58.200 0.064 0.000 1.003 27 S CB 1.539 64.767 63.200 0.046 0.000 1.092 27 S HN 1.030 nan 8.310 nan 0.000 0.525 28 V N 1.443 121.375 119.914 0.029 0.000 2.407 28 V HA -0.151 3.969 4.120 0.000 0.000 0.248 28 V C 2.948 179.048 176.094 0.009 0.000 1.055 28 V CA 2.405 64.714 62.300 0.015 0.000 1.049 28 V CB -1.664 30.154 31.823 -0.009 0.000 0.662 28 V HN 1.010 nan 8.190 nan 0.000 0.455 29 A N -0.821 122.006 122.820 0.012 0.000 1.933 29 A HA -0.278 4.042 4.320 0.000 0.000 0.218 29 A C 2.179 179.774 177.584 0.018 0.000 1.175 29 A CA 1.866 53.909 52.037 0.010 0.000 0.628 29 A CB -0.406 18.602 19.000 0.013 0.000 0.814 29 A HN 0.642 nan 8.150 nan 0.000 0.444 30 Q N -0.661 119.157 119.800 0.030 0.000 2.123 30 Q HA -0.013 4.327 4.340 0.000 0.000 0.199 30 Q C 1.972 177.991 176.000 0.032 0.000 0.966 30 Q CA 1.230 57.056 55.803 0.038 0.000 0.845 30 Q CB -0.247 28.525 28.738 0.056 0.000 0.907 30 Q HN 0.742 nan 8.270 nan 0.000 0.439 31 I N 0.837 121.426 120.570 0.032 0.000 2.179 31 I HA -0.278 3.892 4.170 0.000 0.000 0.242 31 I C 2.519 178.644 176.117 0.014 0.000 1.088 31 I CA 1.263 62.583 61.300 0.034 0.000 1.357 31 I CB -0.277 37.764 38.000 0.069 0.000 1.051 31 I HN 0.287 nan 8.210 nan 0.000 0.409 32 E N 1.326 121.521 120.200 -0.008 0.000 2.085 32 E HA -0.303 4.048 4.350 0.000 0.000 0.194 32 E C 2.067 178.664 176.600 -0.004 0.000 0.994 32 E CA 1.456 57.841 56.400 -0.026 0.000 0.801 32 E CB -0.188 29.490 29.700 -0.036 0.000 0.743 32 E HN 0.414 nan 8.360 nan 0.000 0.453 33 N N 0.333 119.038 118.700 0.007 0.000 2.223 33 N HA -0.157 4.583 4.740 0.000 0.000 0.185 33 N C 1.879 177.400 175.510 0.017 0.000 1.016 33 N CA 1.627 54.685 53.050 0.013 0.000 0.863 33 N CB -0.090 38.408 38.487 0.018 0.000 0.983 33 N HN 0.223 nan 8.380 nan 0.000 0.429 34 S N -0.086 115.626 115.700 0.020 0.000 2.515 34 S HA 0.028 4.498 4.470 0.000 0.000 0.231 34 S C 1.875 176.488 174.600 0.022 0.000 0.987 34 S CA 0.290 58.504 58.200 0.022 0.000 0.936 34 S CB -0.180 63.034 63.200 0.024 0.000 0.766 34 S HN 0.329 nan 8.310 nan 0.000 0.528 35 L N 1.157 122.393 121.223 0.021 0.000 2.616 35 L HA 0.188 4.528 4.340 0.000 0.000 0.229 35 L C 0.375 177.259 176.870 0.024 0.000 1.110 35 L CA -0.168 54.688 54.840 0.028 0.000 0.884 35 L CB -0.543 41.538 42.059 0.037 0.000 1.115 35 L HN 0.160 nan 8.230 nan 0.000 0.481 36 T N 0.986 115.551 114.554 0.018 0.000 2.849 36 T HA 0.144 4.494 4.350 0.000 0.000 0.289 36 T C 1.299 176.010 174.700 0.018 0.000 1.010 36 T CA 1.245 63.355 62.100 0.016 0.000 1.161 36 T CB 0.634 69.511 68.868 0.014 0.000 0.989 36 T HN 0.635 nan 8.240 nan 0.000 0.523 37 G N 3.576 112.388 108.800 0.019 0.000 2.253 37 G HA2 -0.275 3.685 3.960 0.000 0.000 0.251 37 G HA3 -0.275 3.685 3.960 0.000 0.000 0.251 37 G C 0.281 175.194 174.900 0.022 0.000 0.998 37 G CA -0.116 44.995 45.100 0.019 0.000 0.621 37 G HN 0.740 nan 8.290 nan 0.000 0.524 38 R N 1.537 122.053 120.500 0.026 0.000 2.389 38 R HA 0.416 4.756 4.340 0.000 0.000 0.295 38 R C -2.112 174.209 176.300 0.035 0.000 1.075 38 R CA -1.276 54.841 56.100 0.029 0.000 1.005 38 R CB 0.351 30.671 30.300 0.034 0.000 0.987 38 R HN 0.200 nan 8.270 nan 0.000 0.452 39 P HA 0.088 nan 4.420 nan 0.000 0.271 39 P C -2.384 174.944 177.300 0.047 0.000 1.233 39 P CA -1.101 62.021 63.100 0.036 0.000 0.789 39 P CB -0.042 31.676 31.700 0.030 0.000 0.951 40 P HA 0.058 nan 4.420 nan 0.000 0.266 40 P C -0.368 176.969 177.300 0.062 0.000 1.193 40 P CA 0.788 63.925 63.100 0.063 0.000 0.770 40 P CB 0.144 31.877 31.700 0.055 0.000 0.836 41 M N 0.039 119.682 119.600 0.073 0.000 2.755 41 M HA 0.808 5.288 4.480 0.000 0.000 0.273 41 M C -1.584 174.761 176.300 0.075 0.000 1.278 41 M CA -1.361 53.978 55.300 0.064 0.000 0.819 41 M CB 1.931 34.562 32.600 0.051 0.000 1.694 41 M HN 0.176 nan 8.290 nan 0.000 0.460 42 A N 1.514 124.385 122.820 0.084 0.000 2.309 42 A HA 0.757 5.077 4.320 0.000 0.000 0.298 42 A C -0.337 177.285 177.584 0.063 0.000 1.165 42 A CA -0.539 51.587 52.037 0.149 0.000 0.821 42 A CB 0.566 19.679 19.000 0.188 0.000 1.102 42 A HN 1.299 nan 8.150 nan 0.000 0.500 43 V N -0.109 119.838 119.914 0.054 0.000 2.962 43 V HA 0.990 5.111 4.120 0.000 0.000 0.313 43 V C 0.066 176.166 176.094 0.010 0.000 1.099 43 V CA -0.066 62.180 62.300 -0.091 0.000 0.971 43 V CB 1.513 33.101 31.823 -0.392 0.000 1.028 43 V HN 1.412 nan 8.190 nan 0.000 0.430 44 G N 1.562 110.343 108.800 -0.032 0.000 2.519 44 G HA2 0.801 4.761 3.960 0.000 0.000 0.307 44 G HA3 0.801 4.761 3.960 0.000 0.000 0.307 44 G C -1.876 172.806 174.900 -0.363 0.000 1.266 44 G CA -0.696 44.464 45.100 0.100 0.000 0.970 44 G HN 0.607 nan 8.290 nan 0.000 0.481 45 F N -0.071 119.722 119.950 -0.261 0.000 2.556 45 F HA 0.360 4.887 4.527 0.000 0.000 0.314 45 F C 0.088 175.776 175.800 -0.187 0.000 1.106 45 F CA -0.810 56.984 58.000 -0.343 0.000 0.911 45 F CB 2.572 41.467 39.000 -0.176 0.000 1.190 45 F HN 0.566 nan 8.300 nan 0.000 0.448 46 D N 1.670 121.998 120.400 -0.120 0.000 2.358 46 D HA 0.307 4.947 4.640 0.000 0.000 0.244 46 D C 0.659 177.096 176.300 0.228 0.000 1.163 46 D CA 0.117 54.204 54.000 0.145 0.000 0.945 46 D CB 0.909 41.782 40.800 0.123 0.000 1.152 46 D HN 0.474 nan 8.370 nan 0.000 0.451 47 I N -0.236 120.460 120.570 0.211 0.000 2.726 47 I HA 0.023 4.193 4.170 0.000 0.000 0.243 47 I C 0.268 176.491 176.117 0.178 0.000 1.082 47 I CA -0.036 61.375 61.300 0.185 0.000 1.447 47 I CB -0.114 37.957 38.000 0.118 0.000 1.250 47 I HN 0.340 nan 8.210 nan 0.000 0.453 48 D N 2.788 123.297 120.400 0.181 0.000 2.401 48 D HA -0.014 4.626 4.640 0.000 0.000 0.254 48 D C -0.134 176.266 176.300 0.166 0.000 1.192 48 D CA 0.730 54.832 54.000 0.170 0.000 0.885 48 D CB 0.825 41.705 40.800 0.134 0.000 1.147 48 D HN 0.228 nan 8.370 nan 0.000 0.478 49 D N 1.190 121.696 120.400 0.177 0.000 3.079 49 D HA -0.151 4.489 4.640 0.000 0.000 0.214 49 D C 0.900 177.315 176.300 0.191 0.000 1.145 49 D CA 1.296 55.420 54.000 0.207 0.000 0.958 49 D CB -0.846 40.073 40.800 0.198 0.000 1.117 49 D HN 0.407 nan 8.370 nan 0.000 0.416 50 T N -1.549 113.113 114.554 0.180 0.000 3.151 50 T HA 0.120 4.471 4.350 0.000 0.000 0.239 50 T C 1.911 176.705 174.700 0.156 0.000 0.979 50 T CA 1.112 63.310 62.100 0.163 0.000 1.194 50 T CB 0.544 69.508 68.868 0.161 0.000 0.982 50 T HN 0.129 nan 8.240 nan 0.000 0.428 51 V N -1.347 118.662 119.914 0.159 0.000 3.570 51 V HA 0.541 4.661 4.120 0.000 0.000 0.257 51 V C 0.283 176.535 176.094 0.264 0.000 1.272 51 V CA -0.012 62.359 62.300 0.119 0.000 1.079 51 V CB -0.124 31.668 31.823 -0.052 0.000 0.829 51 V HN 0.204 nan 8.190 nan 0.000 0.454 52 L N 0.581 121.944 121.223 0.234 0.000 2.386 52 L HA 0.540 4.880 4.340 0.000 0.000 0.271 52 L C -1.114 175.922 176.870 0.276 0.000 0.993 52 L CA -0.706 54.283 54.840 0.249 0.000 0.819 52 L CB 2.521 44.698 42.059 0.196 0.000 1.294 52 L HN 0.206 nan 8.230 nan 0.000 0.414 53 F N 2.323 122.370 119.950 0.161 0.000 2.462 53 F HA 0.167 4.694 4.527 0.000 0.000 0.354 53 F C 1.099 177.018 175.800 0.199 0.000 1.192 53 F CA -0.518 57.579 58.000 0.162 0.000 1.173 53 F CB 0.694 39.774 39.000 0.134 0.000 1.402 53 F HN 0.483 nan 8.300 nan 0.000 0.595 54 S N 0.804 116.467 115.700 -0.062 0.000 2.577 54 S HA -0.002 4.468 4.470 0.000 0.000 0.219 54 S C 1.782 176.456 174.600 0.123 0.000 0.962 54 S CA 0.247 58.519 58.200 0.120 0.000 0.921 54 S CB -0.133 63.287 63.200 0.366 0.000 0.789 54 S HN 0.517 nan 8.310 nan 0.000 0.497 55 S N 3.513 118.986 115.700 -0.379 0.000 2.402 55 S HA -0.018 4.452 4.470 0.000 0.000 0.233 55 S C -0.792 173.847 174.600 0.066 0.000 1.030 55 S CA 1.413 59.501 58.200 -0.187 0.000 1.003 55 S CB -1.264 61.615 63.200 -0.534 0.000 0.813 55 S HN 0.492 nan 8.310 nan 0.000 0.477 56 P HA -0.095 nan 4.420 nan 0.000 0.215 56 P C 1.722 179.047 177.300 0.041 0.000 1.157 56 P CA 1.427 64.570 63.100 0.072 0.000 0.874 56 P CB -0.414 31.340 31.700 0.090 0.000 0.790 57 G N -1.745 107.110 108.800 0.091 0.000 2.402 57 G HA2 -0.227 3.733 3.960 0.000 0.000 0.216 57 G HA3 -0.227 3.733 3.960 0.000 0.000 0.216 57 G C 1.200 176.211 174.900 0.184 0.000 1.162 57 G CA 0.351 45.485 45.100 0.057 0.000 0.777 57 G HN 0.167 nan 8.290 nan 0.000 0.539 58 F N -0.453 119.661 119.950 0.273 0.000 2.186 58 F HA 0.078 4.605 4.527 0.000 0.000 0.299 58 F C 2.392 178.171 175.800 -0.035 0.000 1.090 58 F CA 0.770 58.926 58.000 0.260 0.000 1.307 58 F CB -0.277 38.880 39.000 0.262 0.000 1.019 58 F HN 0.274 nan 8.300 nan 0.000 0.489 59 W N 1.798 123.103 121.300 0.009 0.000 2.355 59 W HA -0.217 4.443 4.660 0.000 0.000 0.309 59 W C 2.421 178.779 176.519 -0.268 0.000 1.206 59 W CA 1.687 58.949 57.345 -0.138 0.000 1.284 59 W CB -0.570 28.830 29.460 -0.100 0.000 1.145 59 W HN 0.001 nan 8.180 nan 0.000 0.502 60 R N 0.556 120.843 120.500 -0.354 0.000 2.115 60 R HA -0.085 4.255 4.340 0.000 0.000 0.230 60 R C 2.530 178.545 176.300 -0.476 0.000 1.111 60 R CA 1.809 57.560 56.100 -0.582 0.000 0.976 60 R CB -0.918 28.914 30.300 -0.780 0.000 0.870 60 R HN 0.233 nan 8.270 nan 0.000 0.445 61 G N 0.975 109.634 108.800 -0.236 0.000 2.418 61 G HA2 -0.301 3.659 3.960 0.000 0.000 0.217 61 G HA3 -0.301 3.659 3.960 0.000 0.000 0.217 61 G C 1.359 175.820 174.900 -0.731 0.000 1.158 61 G CA 0.785 45.815 45.100 -0.118 0.000 0.771 61 G HN 0.318 nan 8.290 nan 0.000 0.545 62 K N 0.316 119.933 120.400 -1.306 0.000 2.026 62 K HA -0.103 4.217 4.320 0.000 0.000 0.208 62 K C 2.445 178.615 176.600 -0.716 0.000 1.048 62 K CA 1.556 57.071 56.287 -1.288 0.000 0.929 62 K CB -0.138 31.698 32.500 -1.106 0.000 0.713 62 K HN 0.152 nan 8.250 nan 0.000 0.439 63 K N 0.193 120.122 120.400 -0.785 0.000 2.057 63 K HA -0.079 4.241 4.320 0.000 0.000 0.207 63 K C 1.816 178.134 176.600 -0.471 0.000 1.049 63 K CA 2.166 58.053 56.287 -0.668 0.000 0.931 63 K CB -0.326 31.677 32.500 -0.828 0.000 0.714 63 K HN 0.196 nan 8.250 nan 0.000 0.440 64 T N -0.780 113.474 114.554 -0.500 0.000 2.809 64 T HA -0.044 4.306 4.350 0.000 0.000 0.260 64 T C 1.183 175.567 174.700 -0.527 0.000 1.039 64 T CA 1.362 63.139 62.100 -0.538 0.000 1.141 64 T CB -0.256 68.182 68.868 -0.717 0.000 0.869 64 T HN 0.162 nan 8.240 nan 0.000 0.437 65 Y N 0.828 121.042 120.300 -0.143 0.000 2.524 65 Y HA 0.385 4.935 4.550 0.000 0.000 0.270 65 Y C 1.217 177.074 175.900 -0.071 0.000 1.094 65 Y CA -0.439 57.618 58.100 -0.072 0.000 1.276 65 Y CB 0.599 39.054 38.460 -0.008 0.000 1.130 65 Y HN -0.008 nan 8.280 nan 0.000 0.536 66 S N 0.997 116.690 115.700 -0.012 0.000 2.512 66 S HA 0.166 4.636 4.470 0.000 0.000 0.161 66 S C -2.102 172.439 174.600 -0.098 0.000 1.383 66 S CA -0.783 57.418 58.200 0.001 0.000 1.248 66 S CB 0.754 64.036 63.200 0.135 0.000 1.488 66 S HN 0.051 nan 8.310 nan 0.000 0.382 67 P HA -0.167 nan 4.420 nan 0.000 0.217 67 P C 0.250 177.489 177.300 -0.101 0.000 1.148 67 P CA 1.513 64.508 63.100 -0.175 0.000 0.834 67 P CB 0.109 31.716 31.700 -0.154 0.000 0.783 68 D N -0.981 119.391 120.400 -0.046 0.000 2.369 68 D HA 0.070 4.710 4.640 0.000 0.000 0.211 68 D C 1.220 177.531 176.300 0.018 0.000 1.077 68 D CA 0.451 54.445 54.000 -0.011 0.000 0.842 68 D CB 0.614 41.412 40.800 -0.002 0.000 0.947 68 D HN 0.343 nan 8.370 nan 0.000 0.509 69 S N -0.768 114.952 115.700 0.033 0.000 2.843 69 S HA 0.280 4.750 4.470 0.000 0.000 0.301 69 S C -0.806 173.881 174.600 0.145 0.000 1.206 69 S CA -0.752 57.492 58.200 0.074 0.000 0.875 69 S CB 1.820 65.057 63.200 0.063 0.000 1.248 69 S HN -0.252 nan 8.310 nan 0.000 0.555 70 D N 0.597 121.083 120.400 0.144 0.000 2.525 70 D HA 0.252 4.892 4.640 0.000 0.000 0.229 70 D C -0.134 176.174 176.300 0.014 0.000 1.202 70 D CA -0.020 54.074 54.000 0.157 0.000 0.828 70 D CB 0.103 40.943 40.800 0.067 0.000 1.008 70 D HN 0.412 nan 8.370 nan 0.000 0.493 71 D N 0.194 120.647 120.400 0.088 0.000 2.264 71 D HA -0.146 4.494 4.640 0.000 0.000 0.208 71 D C 2.010 178.312 176.300 0.002 0.000 0.966 71 D CA 0.568 54.590 54.000 0.037 0.000 0.864 71 D CB -0.022 40.814 40.800 0.061 0.000 0.933 71 D HN 0.493 nan 8.370 nan 0.000 0.499 72 Y N 0.464 120.702 120.300 -0.103 0.000 2.315 72 Y HA -0.084 4.466 4.550 0.000 0.000 0.288 72 Y C 1.943 177.684 175.900 -0.265 0.000 1.154 72 Y CA 0.601 58.566 58.100 -0.225 0.000 1.229 72 Y CB -1.108 37.121 38.460 -0.385 0.000 0.980 72 Y HN -0.093 nan 8.280 nan 0.000 0.540 73 L N 0.158 120.860 121.223 -0.869 0.000 2.549 73 L HA -0.085 4.255 4.340 0.000 0.000 0.230 73 L C 1.672 178.687 176.870 0.242 0.000 1.162 73 L CA 1.057 55.670 54.840 -0.378 0.000 0.834 73 L CB -0.330 41.539 42.059 -0.318 0.000 0.947 73 L HN 0.199 nan 8.230 nan 0.000 0.452 74 K N -0.995 119.468 120.400 0.104 0.000 2.374 74 K HA 0.148 4.468 4.320 0.000 0.000 0.202 74 K C 0.312 177.006 176.600 0.155 0.000 1.040 74 K CA -0.040 56.352 56.287 0.176 0.000 1.085 74 K CB 0.178 32.725 32.500 0.079 0.000 0.873 74 K HN 0.070 nan 8.250 nan 0.000 0.539 75 N N 2.588 121.339 118.700 0.085 0.000 2.411 75 N HA 0.084 4.824 4.740 0.000 0.000 0.259 75 N C -2.130 173.401 175.510 0.035 0.000 1.103 75 N CA -1.645 51.395 53.050 -0.018 0.000 0.954 75 N CB 1.658 40.026 38.487 -0.199 0.000 1.085 75 N HN -0.179 nan 8.380 nan 0.000 0.485 76 P HA -0.102 nan 4.420 nan 0.000 0.218 76 P C 0.810 178.082 177.300 -0.047 0.000 1.148 76 P CA 1.234 64.380 63.100 0.076 0.000 0.822 76 P CB 0.265 31.977 31.700 0.019 0.000 0.784 77 A N -1.037 121.669 122.820 -0.189 0.000 1.933 77 A HA -0.218 4.102 4.320 0.000 0.000 0.218 77 A C 2.068 179.436 177.584 -0.361 0.000 1.175 77 A CA 1.396 53.268 52.037 -0.275 0.000 0.628 77 A CB -1.791 16.997 19.000 -0.353 0.000 0.814 77 A HN 0.171 nan 8.150 nan 0.000 0.444 78 F N -0.631 118.917 119.950 -0.669 0.000 2.075 78 F HA -0.169 4.358 4.527 0.000 0.000 0.297 78 F C 1.939 177.444 175.800 -0.492 0.000 1.113 78 F CA 1.488 59.168 58.000 -0.533 0.000 1.218 78 F CB -0.815 37.869 39.000 -0.526 0.000 0.984 78 F HN 0.382 nan 8.300 nan 0.000 0.472 79 W N 0.955 121.944 121.300 -0.519 0.000 2.374 79 W HA -0.139 4.521 4.660 0.000 0.000 0.288 79 W C 2.379 178.614 176.519 -0.473 0.000 1.218 79 W CA 0.829 57.838 57.345 -0.559 0.000 1.245 79 W CB -0.330 28.982 29.460 -0.247 0.000 1.126 79 W HN -0.009 nan 8.180 nan 0.000 0.545 80 E N 0.724 120.799 120.200 -0.208 0.000 2.051 80 E HA -0.172 4.178 4.350 0.000 0.000 0.192 80 E C 2.013 178.395 176.600 -0.362 0.000 0.991 80 E CA 1.206 57.475 56.400 -0.217 0.000 0.799 80 E CB -0.404 29.190 29.700 -0.177 0.000 0.748 80 E HN 0.239 nan 8.360 nan 0.000 0.449 81 K N 0.269 120.307 120.400 -0.604 0.000 2.025 81 K HA -0.061 4.259 4.320 0.000 0.000 0.207 81 K C 2.150 178.125 176.600 -1.041 0.000 1.049 81 K CA 0.718 56.398 56.287 -1.012 0.000 0.933 81 K CB -0.490 31.007 32.500 -1.672 0.000 0.714 81 K HN 0.097 nan 8.250 nan 0.000 0.438 82 M N 2.098 121.115 119.600 -0.972 0.000 2.108 82 M HA -0.114 4.367 4.480 0.000 0.000 0.261 82 M C 0.963 177.157 176.300 -0.176 0.000 1.066 82 M CA 1.636 56.605 55.300 -0.551 0.000 1.107 82 M CB -0.283 31.708 32.600 -1.015 0.000 1.356 82 M HN 0.036 nan 8.290 nan 0.000 0.406 83 N N -0.141 118.486 118.700 -0.123 0.000 2.398 83 N HA 0.064 4.804 4.740 0.000 0.000 0.188 83 N C -0.133 175.369 175.510 -0.013 0.000 1.122 83 N CA 0.365 53.434 53.050 0.031 0.000 0.866 83 N CB -0.100 38.448 38.487 0.103 0.000 0.970 83 N HN 0.445 nan 8.380 nan 0.000 0.462 84 N N -0.372 118.271 118.700 -0.096 0.000 2.497 84 N HA 0.244 4.984 4.740 0.000 0.000 0.284 84 N C 0.578 176.058 175.510 -0.050 0.000 1.459 84 N CA 0.116 53.123 53.050 -0.072 0.000 0.899 84 N CB 1.597 40.023 38.487 -0.101 0.000 1.316 84 N HN 0.259 nan 8.380 nan 0.000 0.500 85 G N -0.431 108.376 108.800 0.013 0.000 3.382 85 G HA2 -0.154 3.806 3.960 0.000 0.000 0.214 85 G HA3 -0.154 3.806 3.960 0.000 0.000 0.214 85 G C 0.443 175.533 174.900 0.317 0.000 1.025 85 G CA -0.448 44.718 45.100 0.109 0.000 0.869 85 G HN 0.213 nan 8.290 nan 0.000 0.458 86 W N 2.543 123.894 121.300 0.086 0.000 2.525 86 W HA 0.250 4.911 4.660 0.000 0.000 0.259 86 W C 1.355 177.997 176.519 0.206 0.000 1.253 86 W CA 0.809 58.268 57.345 0.189 0.000 1.262 86 W CB -0.149 29.353 29.460 0.070 0.000 1.122 86 W HN 0.209 nan 8.180 nan 0.000 0.607 87 D N -0.032 120.554 120.400 0.309 0.000 2.363 87 D HA -0.095 4.545 4.640 0.000 0.000 0.226 87 D C 1.570 177.936 176.300 0.109 0.000 1.020 87 D CA 0.655 54.776 54.000 0.200 0.000 0.892 87 D CB 0.067 40.946 40.800 0.131 0.000 0.900 87 D HN 0.243 nan 8.370 nan 0.000 0.531 88 E N -0.271 119.965 120.200 0.059 0.000 2.338 88 E HA -0.092 4.258 4.350 0.000 0.000 0.197 88 E C 1.123 177.563 176.600 -0.266 0.000 1.007 88 E CA 0.445 56.754 56.400 -0.152 0.000 0.849 88 E CB -0.070 29.460 29.700 -0.282 0.000 0.774 88 E HN 0.406 nan 8.360 nan 0.000 0.506 89 F N 0.568 120.556 119.950 0.063 0.000 2.727 89 F HA 0.131 4.658 4.527 0.000 0.000 0.302 89 F C 0.932 176.782 175.800 0.083 0.000 1.097 89 F CA -0.071 57.957 58.000 0.048 0.000 1.330 89 F CB 0.431 39.433 39.000 0.004 0.000 1.084 89 F HN -0.326 nan 8.300 nan 0.000 0.578 90 S N 1.426 117.261 115.700 0.226 0.000 2.523 90 S HA 0.389 4.859 4.470 0.000 0.000 0.275 90 S C 0.071 174.772 174.600 0.169 0.000 1.281 90 S CA -0.331 57.995 58.200 0.210 0.000 1.050 90 S CB 0.523 63.832 63.200 0.182 0.000 0.937 90 S HN 0.018 nan 8.310 nan 0.000 0.492 91 I N 6.004 126.723 120.570 0.247 0.000 2.304 91 I HA 0.272 4.442 4.170 0.000 0.000 0.291 91 I C -1.984 174.237 176.117 0.174 0.000 1.018 91 I CA -2.399 59.013 61.300 0.187 0.000 1.260 91 I CB 1.133 39.265 38.000 0.219 0.000 1.390 91 I HN 0.327 nan 8.210 nan 0.000 0.475 92 P HA 0.112 nan 4.420 nan 0.000 0.271 92 P C -1.011 176.391 177.300 0.169 0.000 1.216 92 P CA -0.346 62.802 63.100 0.079 0.000 0.776 92 P CB 0.736 32.254 31.700 -0.303 0.000 0.881 93 K N 2.314 122.875 120.400 0.267 0.000 2.205 93 K HA 0.109 4.429 4.320 0.000 0.000 0.279 93 K C 1.413 178.117 176.600 0.172 0.000 1.027 93 K CA -0.502 55.901 56.287 0.195 0.000 0.932 93 K CB 0.803 33.401 32.500 0.163 0.000 1.032 93 K HN 0.357 nan 8.250 nan 0.000 0.466 94 E N 1.626 121.889 120.200 0.106 0.000 2.153 94 E HA -0.186 4.164 4.350 0.000 0.000 0.194 94 E C 1.755 178.355 176.600 0.000 0.000 0.988 94 E CA 1.171 57.615 56.400 0.072 0.000 0.811 94 E CB -0.129 29.621 29.700 0.083 0.000 0.746 94 E HN 0.744 nan 8.360 nan 0.000 0.466 95 A N 1.296 124.069 122.820 -0.078 0.000 1.930 95 A HA -0.022 4.298 4.320 0.000 0.000 0.217 95 A C 2.394 179.945 177.584 -0.055 0.000 1.175 95 A CA 1.753 53.736 52.037 -0.090 0.000 0.627 95 A CB -0.410 18.521 19.000 -0.116 0.000 0.815 95 A HN 0.258 nan 8.150 nan 0.000 0.443 96 A N -0.331 122.469 122.820 -0.033 0.000 1.898 96 A HA -0.126 4.194 4.320 0.000 0.000 0.216 96 A C 2.230 179.700 177.584 -0.191 0.000 1.181 96 A CA 1.578 53.525 52.037 -0.151 0.000 0.620 96 A CB -0.491 18.394 19.000 -0.191 0.000 0.819 96 A HN 0.525 nan 8.150 nan 0.000 0.442 97 R N -0.417 120.117 120.500 0.056 0.000 2.083 97 R HA -0.213 4.127 4.340 0.000 0.000 0.237 97 R C 2.395 178.723 176.300 0.047 0.000 1.137 97 R CA 2.059 58.260 56.100 0.167 0.000 0.951 97 R CB -0.302 30.147 30.300 0.247 0.000 0.851 97 R HN 0.706 nan 8.270 nan 0.000 0.434 98 Q N -0.002 119.807 119.800 0.015 0.000 2.084 98 Q HA -0.147 4.193 4.340 0.000 0.000 0.202 98 Q C 2.256 178.236 176.000 -0.033 0.000 0.978 98 Q CA 1.494 57.295 55.803 -0.004 0.000 0.844 98 Q CB -0.044 28.684 28.738 -0.015 0.000 0.898 98 Q HN 0.380 nan 8.270 nan 0.000 0.426 99 L N 0.045 121.232 121.223 -0.061 0.000 2.056 99 L HA -0.179 4.161 4.340 0.000 0.000 0.207 99 L C 2.266 179.162 176.870 0.043 0.000 1.078 99 L CA 0.945 55.756 54.840 -0.049 0.000 0.749 99 L CB -0.276 41.715 42.059 -0.113 0.000 0.901 99 L HN 0.255 nan 8.230 nan 0.000 0.433 100 I N -0.288 120.243 120.570 -0.065 0.000 2.252 100 I HA -0.289 3.881 4.170 0.000 0.000 0.245 100 I C 2.051 178.185 176.117 0.029 0.000 1.102 100 I CA 1.145 62.401 61.300 -0.072 0.000 1.385 100 I CB -0.348 37.450 38.000 -0.338 0.000 1.064 100 I HN 0.242 nan 8.210 nan 0.000 0.414 101 D N 0.446 120.861 120.400 0.024 0.000 2.149 101 D HA -0.225 4.415 4.640 0.000 0.000 0.198 101 D C 2.078 178.393 176.300 0.025 0.000 0.990 101 D CA 1.184 55.211 54.000 0.046 0.000 0.839 101 D CB -0.216 40.614 40.800 0.049 0.000 0.948 101 D HN 0.209 nan 8.370 nan 0.000 0.460 102 M N 0.039 119.629 119.600 -0.017 0.000 2.099 102 M HA -0.162 4.319 4.480 0.000 0.000 0.262 102 M C 1.805 178.056 176.300 -0.082 0.000 1.067 102 M CA 1.591 56.845 55.300 -0.076 0.000 1.124 102 M CB -0.436 32.073 32.600 -0.152 0.000 1.353 102 M HN 0.116 nan 8.290 nan 0.000 0.410 103 H N -0.564 118.540 119.070 0.056 0.000 2.423 103 H HA -0.048 4.508 4.556 0.000 0.000 0.297 103 H C 2.296 177.653 175.328 0.047 0.000 1.075 103 H CA 1.571 57.661 56.048 0.070 0.000 1.342 103 H CB -0.426 29.405 29.762 0.116 0.000 1.395 103 H HN 0.264 nan 8.280 nan 0.000 0.530 104 V N 1.041 121.038 119.914 0.139 0.000 2.427 104 V HA -0.209 3.911 4.120 0.000 0.000 0.248 104 V C 2.533 178.667 176.094 0.067 0.000 1.051 104 V CA 1.407 63.761 62.300 0.090 0.000 1.048 104 V CB -0.297 31.571 31.823 0.076 0.000 0.666 104 V HN 0.337 nan 8.190 nan 0.000 0.456 105 R N -0.289 120.242 120.500 0.051 0.000 2.120 105 R HA -0.090 4.250 4.340 0.000 0.000 0.234 105 R C 2.422 178.745 176.300 0.039 0.000 1.123 105 R CA 1.150 57.272 56.100 0.035 0.000 0.975 105 R CB -0.262 30.050 30.300 0.019 0.000 0.866 105 R HN 0.469 nan 8.270 nan 0.000 0.446 106 R N -0.679 119.852 120.500 0.051 0.000 2.236 106 R HA -0.001 4.339 4.340 0.000 0.000 0.208 106 R C 1.059 177.400 176.300 0.068 0.000 1.036 106 R CA 0.726 56.862 56.100 0.060 0.000 1.001 106 R CB 0.246 30.595 30.300 0.082 0.000 0.896 106 R HN 0.414 nan 8.270 nan 0.000 0.464 107 G N 1.622 110.466 108.800 0.072 0.000 2.137 107 G HA2 -0.205 3.755 3.960 0.000 0.000 0.237 107 G HA3 -0.205 3.755 3.960 0.000 0.000 0.237 107 G C -0.493 174.448 174.900 0.068 0.000 1.002 107 G CA 0.022 45.158 45.100 0.061 0.000 0.702 107 G HN 0.254 nan 8.290 nan 0.000 0.515 108 D N 0.496 120.955 120.400 0.099 0.000 2.357 108 D HA 0.452 5.092 4.640 0.000 0.000 0.242 108 D C 0.537 176.862 176.300 0.041 0.000 1.153 108 D CA 0.353 54.407 54.000 0.091 0.000 0.918 108 D CB 1.060 41.946 40.800 0.143 0.000 1.181 108 D HN 0.113 nan 8.370 nan 0.000 0.435 109 S N 0.627 116.342 115.700 0.025 0.000 2.430 109 S HA 0.352 4.822 4.470 0.000 0.000 0.289 109 S C 0.383 174.906 174.600 -0.127 0.000 1.143 109 S CA -0.576 57.589 58.200 -0.058 0.000 1.067 109 S CB 0.276 63.481 63.200 0.009 0.000 0.964 109 S HN 0.209 nan 8.310 nan 0.000 0.485 110 I N 4.022 124.442 120.570 -0.249 0.000 2.331 110 I HA 0.345 4.515 4.170 0.000 0.000 0.292 110 I C -0.905 174.887 176.117 -0.543 0.000 0.998 110 I CA -0.498 60.629 61.300 -0.289 0.000 1.267 110 I CB 0.589 38.435 38.000 -0.257 0.000 1.386 110 I HN 0.544 nan 8.210 nan 0.000 0.476 111 Y N 5.438 125.582 120.300 -0.260 0.000 2.468 111 Y HA 0.554 5.104 4.550 0.000 0.000 0.342 111 Y C -0.600 175.063 175.900 -0.395 0.000 1.021 111 Y CA -0.680 57.288 58.100 -0.220 0.000 1.079 111 Y CB 1.702 40.129 38.460 -0.054 0.000 1.226 111 Y HN 0.284 nan 8.280 nan 0.000 0.460 112 F N 1.680 121.747 119.950 0.196 0.000 2.449 112 F HA 0.599 5.126 4.527 0.000 0.000 0.342 112 F C -0.710 175.124 175.800 0.057 0.000 1.127 112 F CA -1.120 56.953 58.000 0.122 0.000 0.975 112 F CB 1.433 40.437 39.000 0.007 0.000 1.146 112 F HN 0.035 nan 8.300 nan 0.000 0.444 113 V N 2.555 122.630 119.914 0.268 0.000 2.409 113 V HA 0.608 4.728 4.120 0.000 0.000 0.291 113 V C -0.144 176.013 176.094 0.104 0.000 1.020 113 V CA -0.475 61.900 62.300 0.124 0.000 0.848 113 V CB 1.731 33.679 31.823 0.209 0.000 0.990 113 V HN 0.805 nan 8.190 nan 0.000 0.430 114 T N 2.684 117.183 114.554 -0.091 0.000 2.907 114 T HA 0.600 4.950 4.350 0.000 0.000 0.292 114 T C 0.916 175.581 174.700 -0.058 0.000 1.043 114 T CA 0.300 62.354 62.100 -0.077 0.000 1.003 114 T CB 1.828 70.561 68.868 -0.225 0.000 1.084 114 T HN 0.806 nan 8.240 nan 0.000 0.483 115 G N 2.160 110.977 108.800 0.028 0.000 3.042 115 G HA2 0.164 4.124 3.960 0.000 0.000 0.212 115 G HA3 0.164 4.124 3.960 0.000 0.000 0.212 115 G C 0.566 175.455 174.900 -0.017 0.000 1.166 115 G CA -0.261 44.859 45.100 0.034 0.000 0.767 115 G HN 0.630 nan 8.290 nan 0.000 0.546 116 R N 0.734 121.214 120.500 -0.032 0.000 2.734 116 R HA 0.248 4.588 4.340 0.000 0.000 0.266 116 R C 0.122 176.139 176.300 -0.471 0.000 1.044 116 R CA -0.073 55.864 56.100 -0.271 0.000 1.128 116 R CB 0.460 30.786 30.300 0.043 0.000 1.010 116 R HN 0.086 nan 8.270 nan 0.000 0.461 117 S N 1.567 116.456 115.700 -1.352 0.000 2.562 117 S HA -0.028 4.442 4.470 0.000 0.000 0.281 117 S C 0.100 174.379 174.600 -0.535 0.000 1.333 117 S CA -0.344 57.296 58.200 -0.933 0.000 1.052 117 S CB 0.935 63.299 63.200 -1.393 0.000 0.884 117 S HN 0.416 nan 8.310 nan 0.000 0.506 118 Q N 1.985 121.559 119.800 -0.376 0.000 2.304 118 Q HA 0.308 4.649 4.340 0.000 0.000 0.260 118 Q C -0.096 175.627 176.000 -0.461 0.000 0.965 118 Q CA -0.303 55.143 55.803 -0.595 0.000 0.898 118 Q CB 0.493 28.974 28.738 -0.428 0.000 1.196 118 Q HN 0.757 nan 8.270 nan 0.000 0.402 119 T N 0.318 114.556 114.554 -0.527 0.000 2.942 119 T HA 0.375 4.725 4.350 0.000 0.000 0.289 119 T C 0.529 175.061 174.700 -0.281 0.000 1.044 119 T CA -0.940 60.981 62.100 -0.298 0.000 1.023 119 T CB 1.398 70.142 68.868 -0.206 0.000 1.123 119 T HN 0.661 nan 8.240 nan 0.000 0.512 120 K N 0.395 120.689 120.400 -0.177 0.000 2.147 120 K HA 0.023 4.343 4.320 0.000 0.000 0.205 120 K C 1.097 177.621 176.600 -0.126 0.000 1.049 120 K CA 1.336 57.541 56.287 -0.137 0.000 0.936 120 K CB -0.177 32.268 32.500 -0.092 0.000 0.722 120 K HN 0.871 nan 8.250 nan 0.000 0.446 121 T N -0.352 114.128 114.554 -0.124 0.000 2.916 121 T HA 0.503 4.853 4.350 0.000 0.000 0.292 121 T C -1.224 173.420 174.700 -0.094 0.000 1.055 121 T CA -1.088 60.958 62.100 -0.090 0.000 1.009 121 T CB 2.263 71.093 68.868 -0.063 0.000 1.118 121 T HN 0.105 nan 8.240 nan 0.000 0.497 122 E N -0.718 119.456 120.200 -0.043 0.000 2.378 122 E HA 0.460 4.811 4.350 0.000 0.000 0.283 122 E C -0.109 176.511 176.600 0.034 0.000 0.979 122 E CA -0.827 55.579 56.400 0.010 0.000 0.795 122 E CB 0.973 30.721 29.700 0.080 0.000 1.221 122 E HN 0.669 nan 8.360 nan 0.000 0.428 123 T N -1.175 113.399 114.554 0.034 0.000 3.085 123 T HA 0.169 4.519 4.350 0.000 0.000 0.264 123 T C 1.178 175.892 174.700 0.024 0.000 1.019 123 T CA 0.380 62.492 62.100 0.021 0.000 0.910 123 T CB -0.120 68.752 68.868 0.006 0.000 1.059 123 T HN 0.230 nan 8.240 nan 0.000 0.542 124 V N 1.843 121.789 119.914 0.053 0.000 2.343 124 V HA -0.169 3.951 4.120 0.000 0.000 0.247 124 V C 2.894 178.964 176.094 -0.040 0.000 1.051 124 V CA 2.107 64.420 62.300 0.023 0.000 1.036 124 V CB -1.056 30.803 31.823 0.060 0.000 0.654 124 V HN 0.528 nan 8.190 nan 0.000 0.451 125 S N -0.404 115.291 115.700 -0.007 0.000 2.370 125 S HA -0.276 4.194 4.470 0.000 0.000 0.226 125 S C 2.026 176.603 174.600 -0.039 0.000 1.033 125 S CA 2.049 60.233 58.200 -0.027 0.000 1.011 125 S CB -0.316 62.904 63.200 0.033 0.000 0.852 125 S HN 0.661 nan 8.310 nan 0.000 0.457 126 K N 0.762 121.149 120.400 -0.022 0.000 2.062 126 K HA -0.081 4.239 4.320 0.000 0.000 0.205 126 K C 2.032 178.599 176.600 -0.055 0.000 1.051 126 K CA 1.529 57.801 56.287 -0.026 0.000 0.941 126 K CB -0.360 32.131 32.500 -0.015 0.000 0.719 126 K HN 0.244 nan 8.250 nan 0.000 0.440 127 T N 2.127 116.642 114.554 -0.064 0.000 2.684 127 T HA -0.148 4.202 4.350 0.000 0.000 0.267 127 T C 1.811 176.428 174.700 -0.138 0.000 1.036 127 T CA 1.558 63.602 62.100 -0.093 0.000 1.148 127 T CB -0.169 68.658 68.868 -0.068 0.000 0.863 127 T HN 0.161 nan 8.240 nan 0.000 0.436 128 L N 0.633 121.770 121.223 -0.144 0.000 2.027 128 L HA -0.063 4.277 4.340 0.000 0.000 0.206 128 L C 3.083 179.936 176.870 -0.028 0.000 1.074 128 L CA 1.275 56.033 54.840 -0.136 0.000 0.745 128 L CB -0.707 41.068 42.059 -0.474 0.000 0.898 128 L HN 0.237 nan 8.230 nan 0.000 0.433 129 A N -0.303 122.494 122.820 -0.038 0.000 1.933 129 A HA -0.222 4.098 4.320 0.000 0.000 0.218 129 A C 1.953 179.516 177.584 -0.036 0.000 1.175 129 A CA 1.943 53.989 52.037 0.016 0.000 0.628 129 A CB -0.465 18.548 19.000 0.022 0.000 0.814 129 A HN 0.381 nan 8.150 nan 0.000 0.444 130 D N -0.012 120.333 120.400 -0.092 0.000 2.091 130 D HA -0.112 4.528 4.640 0.000 0.000 0.199 130 D C 1.604 177.691 176.300 -0.354 0.000 0.980 130 D CA 1.133 55.052 54.000 -0.136 0.000 0.831 130 D CB -0.414 40.325 40.800 -0.101 0.000 0.987 130 D HN 0.314 nan 8.370 nan 0.000 0.460 131 N N 0.293 118.740 118.700 -0.422 0.000 2.104 131 N HA -0.126 4.614 4.740 0.000 0.000 0.190 131 N C 1.382 176.312 175.510 -0.966 0.000 1.024 131 N CA 0.756 53.389 53.050 -0.694 0.000 0.853 131 N CB -0.356 37.644 38.487 -0.811 0.000 1.008 131 N HN 0.192 nan 8.380 nan 0.000 0.424 132 F N -0.379 119.333 119.950 -0.397 0.000 2.727 132 F HA 0.184 4.711 4.527 0.000 0.000 0.302 132 F C 0.118 175.792 175.800 -0.210 0.000 1.097 132 F CA -0.376 57.450 58.000 -0.289 0.000 1.330 132 F CB -0.854 38.058 39.000 -0.147 0.000 1.084 132 F HN 0.056 nan 8.300 nan 0.000 0.578 133 H N -0.371 118.753 119.070 0.091 0.000 2.604 133 H HA -0.184 4.372 4.556 0.000 0.000 0.321 133 H C -0.071 175.305 175.328 0.080 0.000 1.132 133 H CA 0.030 56.115 56.048 0.061 0.000 1.129 133 H CB -2.051 27.734 29.762 0.039 0.000 1.526 133 H HN 0.234 nan 8.280 nan 0.000 0.415 134 I N 1.670 122.328 120.570 0.148 0.000 2.352 134 I HA 0.181 4.351 4.170 0.000 0.000 0.290 134 I C -1.559 174.611 176.117 0.088 0.000 1.036 134 I CA -1.872 59.499 61.300 0.119 0.000 1.336 134 I CB 0.791 38.863 38.000 0.120 0.000 1.407 134 I HN 0.033 nan 8.210 nan 0.000 0.497 135 P HA 0.043 nan 4.420 nan 0.000 0.269 135 P C 0.517 177.840 177.300 0.038 0.000 1.209 135 P CA -0.105 63.027 63.100 0.053 0.000 0.776 135 P CB 0.900 32.627 31.700 0.045 0.000 0.876 136 A N 3.380 126.219 122.820 0.032 0.000 1.958 136 A HA -0.252 4.068 4.320 0.000 0.000 0.221 136 A C 2.085 179.676 177.584 0.013 0.000 1.178 136 A CA 2.349 54.400 52.037 0.023 0.000 0.642 136 A CB -1.627 17.386 19.000 0.022 0.000 0.816 136 A HN 0.581 nan 8.150 nan 0.000 0.453 137 A N -0.418 122.411 122.820 0.014 0.000 2.067 137 A HA -0.104 4.216 4.320 0.000 0.000 0.219 137 A C 1.626 179.207 177.584 -0.006 0.000 1.158 137 A CA 1.631 53.673 52.037 0.008 0.000 0.661 137 A CB -0.538 18.471 19.000 0.016 0.000 0.801 137 A HN 0.696 nan 8.150 nan 0.000 0.452 138 N N -1.909 116.787 118.700 -0.007 0.000 2.282 138 N HA 0.217 4.957 4.740 0.000 0.000 0.185 138 N C 0.269 175.733 175.510 -0.076 0.000 1.099 138 N CA -0.011 53.021 53.050 -0.031 0.000 0.878 138 N CB 0.123 38.612 38.487 0.002 0.000 0.993 138 N HN 0.453 nan 8.380 nan 0.000 0.481 139 M N 1.015 120.590 119.600 -0.042 0.000 2.274 139 M HA 0.286 4.766 4.480 0.000 0.000 0.344 139 M C -1.238 175.008 176.300 -0.090 0.000 1.161 139 M CA -0.110 55.171 55.300 -0.032 0.000 1.126 139 M CB 0.625 33.245 32.600 0.034 0.000 1.522 139 M HN -0.023 nan 8.290 nan 0.000 0.461 140 N N 3.634 122.271 118.700 -0.105 0.000 2.242 140 N HA 0.511 5.251 4.740 0.000 0.000 0.292 140 N C -2.869 172.661 175.510 0.032 0.000 1.125 140 N CA -1.187 51.791 53.050 -0.120 0.000 0.783 140 N CB 1.854 40.069 38.487 -0.453 0.000 1.558 140 N HN 0.402 nan 8.380 nan 0.000 0.472 141 P HA 0.037 nan 4.420 nan 0.000 0.265 141 P C -0.039 177.325 177.300 0.106 0.000 1.193 141 P CA -0.155 62.997 63.100 0.087 0.000 0.765 141 P CB 0.622 32.368 31.700 0.077 0.000 0.823 142 V N 4.842 124.820 119.914 0.108 0.000 2.720 142 V HA -0.088 4.033 4.120 0.000 0.000 0.307 142 V C 0.824 176.892 176.094 -0.043 0.000 1.071 142 V CA 0.830 63.152 62.300 0.037 0.000 1.199 142 V CB -0.302 31.468 31.823 -0.088 0.000 0.900 142 V HN 0.366 nan 8.190 nan 0.000 0.494 143 I N 5.393 125.849 120.570 -0.190 0.000 2.330 143 I HA 0.341 4.511 4.170 0.000 0.000 0.289 143 I C -0.668 175.215 176.117 -0.390 0.000 1.001 143 I CA -0.189 60.893 61.300 -0.364 0.000 1.193 143 I CB 0.990 38.578 38.000 -0.687 0.000 1.345 143 I HN 0.406 nan 8.210 nan 0.000 0.461 144 F N 5.598 125.402 119.950 -0.242 0.000 2.375 144 F HA 0.500 5.027 4.527 0.000 0.000 0.362 144 F C 0.802 176.543 175.800 -0.098 0.000 1.129 144 F CA -0.439 57.477 58.000 -0.140 0.000 1.154 144 F CB 0.823 39.754 39.000 -0.114 0.000 1.205 144 F HN 0.411 nan 8.300 nan 0.000 0.513 145 A N 2.490 125.340 122.820 0.049 0.000 2.304 145 A HA 0.913 5.234 4.320 0.000 0.000 0.301 145 A C 0.337 178.003 177.584 0.136 0.000 1.132 145 A CA 0.232 52.371 52.037 0.171 0.000 0.819 145 A CB 0.739 19.843 19.000 0.174 0.000 1.094 145 A HN 0.928 nan 8.150 nan 0.000 0.492 146 G N -0.473 108.415 108.800 0.147 0.000 2.490 146 G HA2 0.435 4.396 3.960 0.000 0.000 0.308 146 G HA3 0.435 4.396 3.960 0.000 0.000 0.308 146 G C -0.660 174.275 174.900 0.058 0.000 1.286 146 G CA -0.108 45.038 45.100 0.076 0.000 0.825 146 G HN 0.396 nan 8.290 nan 0.000 0.479 147 D N 0.023 120.441 120.400 0.030 0.000 2.301 147 D HA 0.070 4.710 4.640 0.000 0.000 0.206 147 D C 0.568 176.875 176.300 0.011 0.000 0.979 147 D CA 0.370 54.380 54.000 0.016 0.000 0.874 147 D CB 0.257 41.062 40.800 0.009 0.000 0.968 147 D HN 0.092 nan 8.370 nan 0.000 0.510 148 K N 2.337 122.744 120.400 0.011 0.000 2.586 148 K HA -0.056 4.264 4.320 0.000 0.000 0.280 148 K C -1.493 175.112 176.600 0.008 0.000 0.972 148 K CA -0.559 55.731 56.287 0.005 0.000 1.040 148 K CB 0.179 32.679 32.500 0.001 0.000 0.870 148 K HN 0.073 nan 8.250 nan 0.000 0.497 149 P HA -0.088 nan 4.420 nan 0.000 0.234 149 P C -0.126 177.174 177.300 -0.000 0.000 1.167 149 P CA 1.071 64.168 63.100 -0.006 0.000 0.763 149 P CB 0.306 32.000 31.700 -0.009 0.000 0.835 150 E N -0.281 119.925 120.200 0.010 0.000 2.474 150 E HA 0.028 4.378 4.350 0.000 0.000 0.195 150 E C 0.962 177.595 176.600 0.056 0.000 1.039 150 E CA -0.020 56.392 56.400 0.020 0.000 0.881 150 E CB 0.055 29.761 29.700 0.009 0.000 0.970 150 E HN 0.521 nan 8.360 nan 0.000 0.486 151 Q N -0.334 119.505 119.800 0.066 0.000 2.615 151 Q HA 0.432 4.772 4.340 0.000 0.000 0.298 151 Q C -1.111 174.948 176.000 0.098 0.000 1.023 151 Q CA -0.977 54.913 55.803 0.146 0.000 0.768 151 Q CB 1.145 29.991 28.738 0.180 0.000 1.500 151 Q HN -0.106 nan 8.270 nan 0.000 0.441 152 N N -0.051 118.751 118.700 0.171 0.000 2.432 152 N HA 0.440 5.180 4.740 0.000 0.000 0.292 152 N C -0.691 174.883 175.510 0.108 0.000 1.193 152 N CA -0.511 52.492 53.050 -0.078 0.000 0.878 152 N CB 1.845 39.907 38.487 -0.707 0.000 1.252 152 N HN 0.760 nan 8.380 nan 0.000 0.520 153 T N -2.286 112.262 114.554 -0.010 0.000 2.816 153 T HA 0.115 4.465 4.350 0.000 0.000 0.282 153 T C 1.171 175.954 174.700 0.138 0.000 0.993 153 T CA -0.394 61.742 62.100 0.061 0.000 0.994 153 T CB 1.453 70.312 68.868 -0.015 0.000 1.025 153 T HN 0.542 nan 8.240 nan 0.000 0.529 154 K N 0.045 120.502 120.400 0.094 0.000 2.032 154 K HA -0.111 4.209 4.320 0.000 0.000 0.209 154 K C 2.049 178.614 176.600 -0.057 0.000 1.048 154 K CA 1.593 57.902 56.287 0.037 0.000 0.927 154 K CB -0.623 31.835 32.500 -0.070 0.000 0.712 154 K HN 0.485 nan 8.250 nan 0.000 0.441 155 V N 1.767 121.622 119.914 -0.098 0.000 2.332 155 V HA -0.277 3.843 4.120 0.000 0.000 0.248 155 V C 2.383 178.399 176.094 -0.131 0.000 1.055 155 V CA 1.937 64.155 62.300 -0.136 0.000 1.038 155 V CB -0.549 31.202 31.823 -0.120 0.000 0.651 155 V HN 0.450 nan 8.190 nan 0.000 0.450 156 Q N -1.509 118.204 119.800 -0.146 0.000 2.084 156 Q HA -0.255 4.085 4.340 0.000 0.000 0.202 156 Q C 2.142 177.977 176.000 -0.275 0.000 0.978 156 Q CA 2.242 57.898 55.803 -0.245 0.000 0.844 156 Q CB -0.274 28.258 28.738 -0.345 0.000 0.898 156 Q HN 0.755 nan 8.270 nan 0.000 0.426 157 W N 0.803 122.021 121.300 -0.137 0.000 2.388 157 W HA -0.067 4.593 4.660 0.000 0.000 0.294 157 W C 1.938 178.329 176.519 -0.213 0.000 1.212 157 W CA 0.366 57.618 57.345 -0.156 0.000 1.271 157 W CB -0.107 29.275 29.460 -0.130 0.000 1.126 157 W HN 0.081 nan 8.180 nan 0.000 0.535 158 L N -0.034 121.175 121.223 -0.023 0.000 2.083 158 L HA -0.258 4.082 4.340 0.000 0.000 0.209 158 L C 2.419 179.219 176.870 -0.118 0.000 1.083 158 L CA 1.390 56.151 54.840 -0.131 0.000 0.752 158 L CB -0.930 40.987 42.059 -0.235 0.000 0.899 158 L HN 0.130 nan 8.230 nan 0.000 0.433 159 Q N -0.394 119.335 119.800 -0.118 0.000 2.049 159 Q HA -0.225 4.115 4.340 0.000 0.000 0.198 159 Q C 2.124 178.057 176.000 -0.111 0.000 0.971 159 Q CA 1.290 57.024 55.803 -0.114 0.000 0.833 159 Q CB -0.063 28.602 28.738 -0.122 0.000 0.896 159 Q HN 0.459 nan 8.270 nan 0.000 0.434 160 E N 0.810 120.933 120.200 -0.129 0.000 2.085 160 E HA -0.189 4.161 4.350 0.000 0.000 0.194 160 E C 1.175 177.726 176.600 -0.081 0.000 0.994 160 E CA 0.898 57.225 56.400 -0.122 0.000 0.801 160 E CB 0.296 29.880 29.700 -0.194 0.000 0.743 160 E HN 0.023 nan 8.360 nan 0.000 0.453 161 K N 0.688 121.024 120.400 -0.107 0.000 2.404 161 K HA -0.012 4.308 4.320 0.000 0.000 0.194 161 K C 0.438 176.954 176.600 -0.141 0.000 1.023 161 K CA 0.145 56.312 56.287 -0.199 0.000 1.094 161 K CB -0.173 31.981 32.500 -0.577 0.000 0.841 161 K HN 0.120 nan 8.250 nan 0.000 0.523 162 N N 1.413 120.053 118.700 -0.099 0.000 2.714 162 N HA -0.192 4.548 4.740 0.000 0.000 0.252 162 N C -0.821 174.654 175.510 -0.059 0.000 1.014 162 N CA 0.426 53.436 53.050 -0.067 0.000 0.735 162 N CB -1.404 37.062 38.487 -0.037 0.000 0.924 162 N HN 0.262 nan 8.380 nan 0.000 0.540 163 M N 0.253 119.802 119.600 -0.084 0.000 2.239 163 M HA 0.075 4.555 4.480 0.000 0.000 0.348 163 M C 1.518 177.788 176.300 -0.050 0.000 1.239 163 M CA -0.018 55.251 55.300 -0.053 0.000 1.114 163 M CB 0.684 33.257 32.600 -0.045 0.000 1.641 163 M HN 0.045 nan 8.290 nan 0.000 0.453 164 R N 2.489 122.963 120.500 -0.043 0.000 2.237 164 R HA 0.417 4.757 4.340 0.000 0.000 0.195 164 R C 0.243 176.491 176.300 -0.085 0.000 0.956 164 R CA 0.681 56.750 56.100 -0.051 0.000 1.029 164 R CB -0.066 30.218 30.300 -0.028 0.000 0.972 164 R HN 0.610 nan 8.270 nan 0.000 0.493 165 I N -0.173 120.321 120.570 -0.126 0.000 2.769 165 I HA 0.342 4.512 4.170 0.000 0.000 0.298 165 I C -1.347 174.616 176.117 -0.257 0.000 1.128 165 I CA -1.125 60.025 61.300 -0.251 0.000 1.031 165 I CB 2.677 40.453 38.000 -0.374 0.000 1.235 165 I HN -0.236 nan 8.210 nan 0.000 0.423 166 F N 5.279 124.929 119.950 -0.499 0.000 2.557 166 F HA 0.556 5.083 4.527 0.000 0.000 0.316 166 F C -1.476 174.030 175.800 -0.490 0.000 1.141 166 F CA -0.649 57.102 58.000 -0.414 0.000 0.922 166 F CB 1.263 40.130 39.000 -0.222 0.000 1.194 166 F HN 0.189 nan 8.300 nan 0.000 0.443 167 Y N 3.473 123.199 120.300 -0.957 0.000 2.360 167 Y HA 0.752 5.302 4.550 0.000 0.000 0.337 167 Y C 0.594 176.118 175.900 -0.628 0.000 1.039 167 Y CA -0.676 57.035 58.100 -0.649 0.000 1.109 167 Y CB 2.000 40.072 38.460 -0.646 0.000 1.201 167 Y HN 0.783 nan 8.280 nan 0.000 0.458 168 G N 0.928 109.664 108.800 -0.106 0.000 2.601 168 G HA2 0.239 4.199 3.960 0.000 0.000 0.291 168 G HA3 0.239 4.199 3.960 0.000 0.000 0.291 168 G C -0.844 174.102 174.900 0.076 0.000 1.456 168 G CA -0.723 44.370 45.100 -0.013 0.000 0.804 168 G HN 0.553 nan 8.290 nan 0.000 0.499 169 D N -1.053 119.410 120.400 0.107 0.000 2.392 169 D HA 0.110 4.750 4.640 0.000 0.000 0.206 169 D C 0.770 177.128 176.300 0.096 0.000 1.046 169 D CA 0.237 54.299 54.000 0.104 0.000 0.865 169 D CB 0.508 41.377 40.800 0.115 0.000 0.969 169 D HN 0.189 nan 8.370 nan 0.000 0.509 170 S N 0.793 116.566 115.700 0.121 0.000 2.654 170 S HA 0.158 4.628 4.470 0.000 0.000 0.283 170 S C 0.472 175.158 174.600 0.144 0.000 1.180 170 S CA -0.650 57.620 58.200 0.116 0.000 1.021 170 S CB 2.049 65.341 63.200 0.154 0.000 1.018 170 S HN -0.030 nan 8.310 nan 0.000 0.532 171 D N 2.044 122.543 120.400 0.164 0.000 2.117 171 D HA -0.134 4.506 4.640 0.000 0.000 0.197 171 D C 1.613 177.978 176.300 0.108 0.000 0.987 171 D CA 1.389 55.549 54.000 0.266 0.000 0.829 171 D CB -0.490 40.529 40.800 0.365 0.000 0.961 171 D HN 0.697 nan 8.370 nan 0.000 0.460 172 N N 0.629 119.386 118.700 0.095 0.000 2.453 172 N HA -0.134 4.606 4.740 0.000 0.000 0.183 172 N C 0.916 176.452 175.510 0.043 0.000 1.041 172 N CA 0.940 54.014 53.050 0.040 0.000 0.900 172 N CB -0.131 38.396 38.487 0.067 0.000 0.961 172 N HN 0.058 nan 8.380 nan 0.000 0.443 173 D N 0.410 120.884 120.400 0.124 0.000 2.149 173 D HA -0.019 4.621 4.640 0.000 0.000 0.201 173 D C 1.783 178.179 176.300 0.159 0.000 0.972 173 D CA 0.619 54.767 54.000 0.246 0.000 0.835 173 D CB 0.081 41.080 40.800 0.332 0.000 0.966 173 D HN 0.254 nan 8.370 nan 0.000 0.476 174 I N 1.471 122.069 120.570 0.047 0.000 2.286 174 I HA -0.158 4.012 4.170 0.000 0.000 0.245 174 I C 2.596 178.577 176.117 -0.225 0.000 1.104 174 I CA 1.181 62.447 61.300 -0.057 0.000 1.397 174 I CB -1.595 36.386 38.000 -0.032 0.000 1.072 174 I HN 0.050 nan 8.210 nan 0.000 0.417 175 T N -0.316 114.024 114.554 -0.356 0.000 2.915 175 T HA -0.009 4.342 4.350 0.000 0.000 0.269 175 T C 2.023 176.590 174.700 -0.220 0.000 1.071 175 T CA 1.032 62.900 62.100 -0.386 0.000 1.132 175 T CB -0.409 68.222 68.868 -0.395 0.000 0.878 175 T HN 0.263 nan 8.240 nan 0.000 0.479 176 A N 1.895 124.612 122.820 -0.171 0.000 1.898 176 A HA 0.376 4.696 4.320 0.000 0.000 0.216 176 A C 2.834 180.303 177.584 -0.191 0.000 1.181 176 A CA 1.693 53.621 52.037 -0.181 0.000 0.620 176 A CB -1.390 17.473 19.000 -0.229 0.000 0.819 176 A HN 0.717 nan 8.150 nan 0.000 0.442 177 A N -0.510 122.213 122.820 -0.163 0.000 1.902 177 A HA -0.140 4.180 4.320 0.000 0.000 0.217 177 A C 2.220 179.732 177.584 -0.121 0.000 1.181 177 A CA 1.441 53.402 52.037 -0.128 0.000 0.623 177 A CB -0.437 18.535 19.000 -0.046 0.000 0.818 177 A HN 0.374 nan 8.150 nan 0.000 0.443 178 R N 0.267 120.686 120.500 -0.136 0.000 2.081 178 R HA -0.114 4.226 4.340 0.000 0.000 0.235 178 R C 1.462 177.696 176.300 -0.111 0.000 1.131 178 R CA 1.555 57.581 56.100 -0.124 0.000 0.960 178 R CB -0.961 29.242 30.300 -0.161 0.000 0.856 178 R HN 0.525 nan 8.270 nan 0.000 0.436 179 D N -0.159 120.166 120.400 -0.125 0.000 2.182 179 D HA -0.118 4.522 4.640 0.000 0.000 0.201 179 D C 1.553 177.794 176.300 -0.098 0.000 0.986 179 D CA 0.916 54.852 54.000 -0.106 0.000 0.847 179 D CB -0.164 40.569 40.800 -0.111 0.000 0.942 179 D HN 0.218 nan 8.370 nan 0.000 0.467 180 C N -0.459 118.775 119.300 -0.109 0.000 2.697 180 C HA 0.396 4.856 4.460 0.000 0.000 0.267 180 C C 1.724 176.663 174.990 -0.084 0.000 1.278 180 C CA 0.156 59.113 59.018 -0.102 0.000 1.708 180 C CB -0.692 26.975 27.740 -0.122 0.000 1.860 180 C HN 0.512 nan 8.230 nan 0.000 0.589 181 G N 1.906 110.658 108.800 -0.080 0.000 2.176 181 G HA2 -0.250 3.710 3.960 0.000 0.000 0.252 181 G HA3 -0.250 3.710 3.960 0.000 0.000 0.252 181 G C -0.050 174.812 174.900 -0.063 0.000 1.024 181 G CA 0.710 45.772 45.100 -0.065 0.000 0.755 181 G HN 0.766 nan 8.290 nan 0.000 0.507 182 I N -3.920 116.605 120.570 -0.074 0.000 3.217 182 I HA 0.805 4.976 4.170 0.000 0.000 0.308 182 I C 0.488 176.559 176.117 -0.077 0.000 1.091 182 I CA -1.974 59.283 61.300 -0.072 0.000 1.013 182 I CB 1.361 39.315 38.000 -0.077 0.000 1.250 182 I HN -0.013 nan 8.210 nan 0.000 0.496 183 R N 1.493 121.940 120.500 -0.088 0.000 2.288 183 R HA 0.403 4.743 4.340 0.000 0.000 0.330 183 R C -0.248 175.964 176.300 -0.147 0.000 1.069 183 R CA -0.072 55.962 56.100 -0.109 0.000 0.941 183 R CB 0.353 30.582 30.300 -0.118 0.000 0.998 183 R HN 0.963 nan 8.270 nan 0.000 0.452 184 G N 5.336 114.068 108.800 -0.113 0.000 2.322 184 G HA2 0.476 4.436 3.960 0.000 0.000 0.309 184 G HA3 0.476 4.436 3.960 0.000 0.000 0.309 184 G C -0.448 174.372 174.900 -0.133 0.000 1.121 184 G CA -0.611 44.428 45.100 -0.101 0.000 0.886 184 G HN 0.568 nan 8.290 nan 0.000 0.447 185 I N 1.551 122.003 120.570 -0.198 0.000 2.436 185 I HA 0.362 4.532 4.170 0.000 0.000 0.289 185 I C 0.075 176.181 176.117 -0.018 0.000 1.010 185 I CA -1.035 60.187 61.300 -0.130 0.000 1.098 185 I CB 2.334 40.223 38.000 -0.185 0.000 1.266 185 I HN 0.390 nan 8.210 nan 0.000 0.434 186 R N 6.161 126.667 120.500 0.011 0.000 2.357 186 R HA 0.513 4.853 4.340 0.000 0.000 0.296 186 R C -1.062 175.288 176.300 0.082 0.000 1.052 186 R CA -0.147 55.979 56.100 0.045 0.000 0.988 186 R CB 0.605 30.915 30.300 0.018 0.000 1.025 186 R HN 0.432 nan 8.270 nan 0.000 0.469 187 I N 5.870 126.499 120.570 0.097 0.000 2.441 187 I HA 0.253 4.423 4.170 0.000 0.000 0.295 187 I C -0.069 176.114 176.117 0.110 0.000 0.994 187 I CA -0.864 60.502 61.300 0.110 0.000 1.144 187 I CB 1.558 39.624 38.000 0.111 0.000 1.314 187 I HN 0.620 nan 8.210 nan 0.000 0.445 188 L N 5.567 126.865 121.223 0.125 0.000 2.410 188 L HA 0.292 4.632 4.340 0.000 0.000 0.273 188 L C 0.868 177.814 176.870 0.127 0.000 1.152 188 L CA -0.243 54.676 54.840 0.132 0.000 0.855 188 L CB 0.245 42.403 42.059 0.166 0.000 1.129 188 L HN 0.525 nan 8.230 nan 0.000 0.463 189 R N 3.104 123.674 120.500 0.117 0.000 2.340 189 R HA 0.453 4.793 4.340 0.000 0.000 0.300 189 R C -0.117 176.273 176.300 0.150 0.000 1.069 189 R CA -0.514 55.668 56.100 0.137 0.000 0.984 189 R CB 0.981 31.338 30.300 0.094 0.000 1.003 189 R HN 0.744 nan 8.270 nan 0.000 0.459 190 A N 3.515 126.455 122.820 0.200 0.000 2.520 190 A HA 0.209 4.529 4.320 0.000 0.000 0.235 190 A C 1.224 178.901 177.584 0.154 0.000 1.065 190 A CA 0.566 52.703 52.037 0.166 0.000 0.764 190 A CB 0.329 19.411 19.000 0.137 0.000 1.002 190 A HN 1.022 nan 8.150 nan 0.000 0.502 191 A N 1.965 124.841 122.820 0.094 0.000 2.019 191 A HA -0.136 4.184 4.320 0.000 0.000 0.219 191 A C 1.465 179.102 177.584 0.089 0.000 1.164 191 A CA 1.690 53.773 52.037 0.076 0.000 0.644 191 A CB -0.597 18.429 19.000 0.043 0.000 0.805 191 A HN 1.020 nan 8.150 nan 0.000 0.449 192 N N -0.270 118.491 118.700 0.101 0.000 2.314 192 N HA 0.058 4.798 4.740 0.000 0.000 0.200 192 N C 0.334 176.041 175.510 0.329 0.000 1.135 192 N CA 0.588 53.718 53.050 0.133 0.000 0.835 192 N CB -0.572 37.938 38.487 0.039 0.000 0.989 192 N HN 0.189 nan 8.380 nan 0.000 0.478 193 S N 0.218 116.150 115.700 0.386 0.000 2.572 193 S HA 0.100 4.570 4.470 0.000 0.000 0.279 193 S C 1.288 176.001 174.600 0.189 0.000 1.341 193 S CA -0.002 58.404 58.200 0.343 0.000 1.043 193 S CB 0.448 63.819 63.200 0.285 0.000 0.887 193 S HN 0.482 nan 8.310 nan 0.000 0.516 194 T N 1.957 116.593 114.554 0.138 0.000 3.129 194 T HA 0.093 4.443 4.350 0.000 0.000 0.251 194 T C 0.248 175.089 174.700 0.234 0.000 1.117 194 T CA 0.051 62.255 62.100 0.173 0.000 1.034 194 T CB -0.300 68.700 68.868 0.221 0.000 0.968 194 T HN 0.592 nan 8.240 nan 0.000 0.526 195 Y N 2.747 123.069 120.300 0.036 0.000 2.595 195 Y HA 0.610 5.160 4.550 0.000 0.000 0.347 195 Y C -0.111 175.819 175.900 0.051 0.000 1.025 195 Y CA -2.089 56.025 58.100 0.023 0.000 1.295 195 Y CB -0.378 38.057 38.460 -0.041 0.000 1.147 195 Y HN 0.135 nan 8.280 nan 0.000 0.515 196 K N 4.593 125.112 120.400 0.197 0.000 2.400 196 K HA 0.598 4.918 4.320 0.000 0.000 0.246 196 K C -2.339 174.288 176.600 0.045 0.000 0.995 196 K CA -1.911 54.405 56.287 0.049 0.000 0.840 196 K CB 1.153 33.699 32.500 0.076 0.000 1.293 196 K HN 0.392 nan 8.250 nan 0.000 0.445 197 P HA 0.128 nan 4.420 nan 0.000 0.272 197 P C -0.770 176.485 177.300 -0.075 0.000 1.230 197 P CA -0.417 62.672 63.100 -0.017 0.000 0.788 197 P CB 0.410 32.106 31.700 -0.007 0.000 0.949 198 L N 2.745 123.943 121.223 -0.042 0.000 2.461 198 L HA 0.228 4.568 4.340 0.000 0.000 0.272 198 L C -1.536 175.298 176.870 -0.060 0.000 1.197 198 L CA -1.512 53.298 54.840 -0.050 0.000 0.836 198 L CB -0.273 41.787 42.059 0.002 0.000 1.105 198 L HN 0.379 nan 8.230 nan 0.000 0.477 199 P HA 0.125 nan 4.420 nan 0.000 0.278 199 P C -1.349 175.932 177.300 -0.030 0.000 1.266 199 P CA -0.703 62.367 63.100 -0.051 0.000 0.807 199 P CB 0.805 32.479 31.700 -0.043 0.000 1.094 200 Q N 0.161 119.932 119.800 -0.048 0.000 2.490 200 Q HA 0.405 4.745 4.340 0.000 0.000 0.226 200 Q C -0.010 175.942 176.000 -0.081 0.000 1.132 200 Q CA -0.282 55.481 55.803 -0.065 0.000 0.928 200 Q CB 0.415 29.094 28.738 -0.099 0.000 1.299 200 Q HN 0.477 nan 8.270 nan 0.000 0.528 201 A N 0.860 123.648 122.820 -0.054 0.000 2.520 201 A HA 0.443 4.763 4.320 0.000 0.000 0.245 201 A C 1.270 178.760 177.584 -0.157 0.000 1.072 201 A CA 0.862 52.854 52.037 -0.075 0.000 0.761 201 A CB -0.060 18.905 19.000 -0.059 0.000 1.004 201 A HN 0.939 nan 8.150 nan 0.000 0.499 202 G N 0.699 109.412 108.800 -0.144 0.000 2.175 202 G HA2 0.032 3.992 3.960 0.000 0.000 0.244 202 G HA3 0.032 3.992 3.960 0.000 0.000 0.244 202 G C 1.025 175.825 174.900 -0.166 0.000 0.982 202 G CA 0.788 45.785 45.100 -0.173 0.000 0.641 202 G HN 1.995 nan 8.290 nan 0.000 0.527 203 A N -0.699 121.975 122.820 -0.245 0.000 2.172 203 A HA 0.490 4.810 4.320 0.000 0.000 0.216 203 A C 1.438 178.648 177.584 -0.623 0.000 1.154 203 A CA 1.723 53.487 52.037 -0.456 0.000 0.701 203 A CB -0.359 18.265 19.000 -0.627 0.000 0.789 203 A HN 0.763 nan 8.150 nan 0.000 0.465 204 F N -1.510 118.416 119.950 -0.041 0.000 2.683 204 F HA 0.405 4.932 4.527 0.000 0.000 0.306 204 F C 1.621 177.402 175.800 -0.032 0.000 1.102 204 F CA 0.046 58.028 58.000 -0.031 0.000 1.244 204 F CB 0.258 39.242 39.000 -0.026 0.000 1.029 204 F HN 0.262 nan 8.300 nan 0.000 0.545 205 G N 0.614 109.449 108.800 0.058 0.000 2.148 205 G HA2 -0.276 3.684 3.960 0.000 0.000 0.254 205 G HA3 -0.276 3.684 3.960 0.000 0.000 0.254 205 G C 0.331 175.264 174.900 0.055 0.000 0.981 205 G CA 0.408 45.533 45.100 0.042 0.000 0.670 205 G HN 0.406 nan 8.290 nan 0.000 0.528 206 E N 1.085 121.315 120.200 0.051 0.000 2.371 206 E HA 0.366 4.716 4.350 0.000 0.000 0.257 206 E C 0.035 176.584 176.600 -0.085 0.000 1.134 206 E CA -0.431 55.972 56.400 0.005 0.000 0.919 206 E CB 0.852 30.571 29.700 0.031 0.000 1.025 206 E HN 0.480 nan 8.360 nan 0.000 0.438 207 E N 0.285 120.385 120.200 -0.166 0.000 2.384 207 E HA 0.242 4.593 4.350 0.000 0.000 0.266 207 E C -0.731 175.762 176.600 -0.179 0.000 1.012 207 E CA -0.262 55.955 56.400 -0.305 0.000 0.901 207 E CB 1.316 30.816 29.700 -0.334 0.000 0.967 207 E HN 0.257 nan 8.360 nan 0.000 0.435 208 V N 4.661 124.461 119.914 -0.190 0.000 2.487 208 V HA 0.285 4.405 4.120 0.000 0.000 0.298 208 V C -0.008 176.159 176.094 0.121 0.000 1.028 208 V CA -0.729 61.505 62.300 -0.111 0.000 0.860 208 V CB 1.426 32.998 31.823 -0.418 0.000 0.991 208 V HN 0.571 nan 8.190 nan 0.000 0.427 209 I N 5.033 125.704 120.570 0.169 0.000 2.471 209 I HA 0.176 4.346 4.170 0.000 0.000 0.286 209 I C 0.513 176.814 176.117 0.307 0.000 1.079 209 I CA -0.300 61.125 61.300 0.207 0.000 1.398 209 I CB 1.391 39.468 38.000 0.128 0.000 1.403 209 I HN 0.596 nan 8.210 nan 0.000 0.530 210 V N 4.821 124.903 119.914 0.279 0.000 2.740 210 V HA 0.117 4.237 4.120 0.000 0.000 0.303 210 V C 0.817 176.910 176.094 -0.002 0.000 1.054 210 V CA -0.705 61.656 62.300 0.100 0.000 1.106 210 V CB 0.534 32.328 31.823 -0.048 0.000 0.957 210 V HN 1.009 nan 8.190 nan 0.000 0.486 211 N N 1.942 120.606 118.700 -0.059 0.000 2.708 211 N HA -0.195 4.545 4.740 0.000 0.000 0.249 211 N C 0.911 176.300 175.510 -0.202 0.000 1.097 211 N CA 1.363 54.365 53.050 -0.081 0.000 0.710 211 N CB -1.819 36.620 38.487 -0.080 0.000 1.032 211 N HN 1.287 nan 8.380 nan 0.000 0.551 212 S N -0.836 114.825 115.700 -0.065 0.000 2.634 212 S HA 0.011 4.481 4.470 0.000 0.000 0.221 212 S C 1.400 175.979 174.600 -0.035 0.000 0.952 212 S CA -0.015 58.136 58.200 -0.083 0.000 0.930 212 S CB 0.288 63.502 63.200 0.024 0.000 0.780 212 S HN 0.447 nan 8.310 nan 0.000 0.498 213 E N 1.204 121.410 120.200 0.011 0.000 2.427 213 E HA -0.048 4.302 4.350 0.000 0.000 0.196 213 E C 0.361 177.053 176.600 0.153 0.000 1.028 213 E CA 0.283 56.752 56.400 0.114 0.000 0.864 213 E CB -0.487 29.312 29.700 0.164 0.000 0.813 213 E HN 0.863 nan 8.360 nan 0.000 0.514 214 Y N 0.000 120.320 120.300 0.033 0.000 2.660 214 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 214 Y CA 0.000 58.107 58.100 0.012 0.000 1.940 214 Y CB 0.000 38.444 38.460 -0.027 0.000 1.050 214 Y HN 0.000 nan 8.280 nan 0.000 0.758