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 1o64_1_B DATA FIRST_RESID 2 DATA SEQUENCE LKLAIPKGRL EEKVMTYLKK TGVIFERESS ILREGKDIVC FMVRPFDVPT DATA SEQUENCE YLVHGVADIG FCGTDVLLEK ETSLIQPFFI PTNISRMVLA GPKGRGIPEG DATA SEQUENCE EKRIATKFPN VTQRYcESKG WHcRIIPLKG SVELAPIAGL SDLIVDITET DATA SEQUENCE GRTLKENNLE ILDEIFVIRT HVVVNPVSYR TKREEVVSFL EKLQEVIEHD 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 2 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.800 176.870 -0.117 0.000 1.165 2 L CA 0.000 54.783 54.840 -0.095 0.000 0.813 2 L CB 0.000 41.949 42.059 -0.184 0.000 0.961 3 K N 2.925 123.272 120.400 -0.088 0.000 2.274 3 K HA 0.724 5.044 4.320 -0.000 0.000 0.262 3 K C -1.323 175.216 176.600 -0.103 0.000 0.961 3 K CA -0.644 55.562 56.287 -0.136 0.000 0.833 3 K CB 1.973 34.492 32.500 0.031 0.000 1.102 3 K HN 0.170 nan 8.250 nan 0.000 0.436 4 L N 2.151 123.273 121.223 -0.169 0.000 2.317 4 L HA 0.514 4.854 4.340 -0.000 0.000 0.281 4 L C -0.267 176.624 176.870 0.036 0.000 1.024 4 L CA -0.475 54.347 54.840 -0.031 0.000 0.810 4 L CB 1.744 43.822 42.059 0.031 0.000 1.240 4 L HN 0.717 nan 8.230 nan 0.000 0.427 5 A N 4.908 127.807 122.820 0.132 0.000 2.280 5 A HA 0.670 4.990 4.320 -0.000 0.000 0.320 5 A C -0.515 177.180 177.584 0.184 0.000 1.366 5 A CA -0.413 51.701 52.037 0.129 0.000 0.938 5 A CB -0.314 18.758 19.000 0.119 0.000 1.157 5 A HN 0.447 nan 8.150 nan 0.000 0.536 6 I N 4.527 125.176 120.570 0.132 0.000 2.331 6 I HA 0.315 4.485 4.170 -0.000 0.000 0.292 6 I C -2.258 173.908 176.117 0.082 0.000 0.998 6 I CA -2.937 58.446 61.300 0.139 0.000 1.267 6 I CB 1.194 39.225 38.000 0.052 0.000 1.386 6 I HN 0.367 nan 8.210 nan 0.000 0.476 7 P HA 0.123 nan 4.420 nan 0.000 0.276 7 P C -0.177 177.153 177.300 0.050 0.000 1.264 7 P CA -0.461 62.687 63.100 0.080 0.000 0.769 7 P CB 0.730 32.492 31.700 0.104 0.000 0.840 8 K N 2.509 122.934 120.400 0.041 0.000 2.355 8 K HA 0.381 4.700 4.320 -0.000 0.000 0.270 8 K C 1.272 177.896 176.600 0.040 0.000 1.003 8 K CA 1.110 57.415 56.287 0.030 0.000 0.957 8 K CB 0.286 32.803 32.500 0.028 0.000 0.939 8 K HN 0.862 nan 8.250 nan 0.000 0.482 9 G N 0.683 109.500 108.800 0.029 0.000 2.501 9 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.213 9 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.213 9 G C 0.862 175.779 174.900 0.029 0.000 1.158 9 G CA 0.738 45.859 45.100 0.034 0.000 1.079 9 G HN 0.620 nan 8.290 nan 0.000 0.586 10 R N -0.328 120.196 120.500 0.039 0.000 2.103 10 R HA 0.218 4.557 4.340 -0.000 0.000 0.242 10 R C 2.727 179.045 176.300 0.029 0.000 1.142 10 R CA 2.703 58.825 56.100 0.036 0.000 0.960 10 R CB -1.231 nan 30.300 nan 0.000 0.858 10 R HN 0.963 nan 8.270 nan 0.000 0.439 11 L N -0.105 121.139 121.223 0.035 0.000 2.567 11 L HA 0.111 4.451 4.340 -0.000 0.000 0.225 11 L C 2.486 179.352 176.870 -0.008 0.000 1.119 11 L CA 0.612 55.469 54.840 0.027 0.000 0.871 11 L CB -0.010 42.085 42.059 0.060 0.000 1.036 11 L HN 0.604 nan 8.230 nan 0.000 0.459 12 E N 1.397 121.593 120.200 -0.007 0.000 2.026 12 E HA -0.337 4.012 4.350 -0.000 0.000 0.206 12 E C 1.958 178.531 176.600 -0.045 0.000 1.028 12 E CA 2.148 58.533 56.400 -0.025 0.000 0.845 12 E CB 0.095 29.788 29.700 -0.011 0.000 0.772 12 E HN 0.300 nan 8.360 nan 0.000 0.462 13 E N 0.648 120.823 120.200 -0.041 0.000 2.150 13 E HA -0.181 4.169 4.350 -0.000 0.000 0.193 13 E C 1.893 178.433 176.600 -0.099 0.000 0.985 13 E CA 1.418 57.786 56.400 -0.053 0.000 0.814 13 E CB -0.163 29.513 29.700 -0.040 0.000 0.752 13 E HN 0.275 nan 8.360 nan 0.000 0.466 14 K N -0.172 120.153 120.400 -0.124 0.000 2.009 14 K HA -0.152 4.168 4.320 -0.000 0.000 0.210 14 K C 1.952 178.385 176.600 -0.278 0.000 1.049 14 K CA 1.790 57.937 56.287 -0.233 0.000 0.929 14 K CB -0.243 32.155 32.500 -0.170 0.000 0.714 14 K HN 0.078 nan 8.250 nan 0.000 0.440 15 V N 1.540 121.360 119.914 -0.156 0.000 2.287 15 V HA -0.289 3.831 4.120 -0.000 0.000 0.248 15 V C 2.530 178.553 176.094 -0.118 0.000 1.053 15 V CA 1.690 63.877 62.300 -0.187 0.000 1.027 15 V CB -0.400 31.175 31.823 -0.413 0.000 0.646 15 V HN 0.426 nan 8.190 nan 0.000 0.447 16 M N 0.050 119.602 119.600 -0.079 0.000 2.159 16 M HA -0.130 4.350 4.480 -0.000 0.000 0.263 16 M C 2.355 178.665 176.300 0.017 0.000 1.063 16 M CA 2.390 57.699 55.300 0.015 0.000 1.110 16 M CB -1.991 30.631 32.600 0.038 0.000 1.374 16 M HN 0.598 nan 8.290 nan 0.000 0.411 17 T N -1.109 113.409 114.554 -0.060 0.000 2.737 17 T HA -0.183 4.167 4.350 -0.000 0.000 0.265 17 T C 1.804 176.496 174.700 -0.013 0.000 1.038 17 T CA 1.345 63.398 62.100 -0.078 0.000 1.144 17 T CB -0.585 68.174 68.868 -0.182 0.000 0.866 17 T HN 0.118 nan 8.240 nan 0.000 0.434 18 Y N 1.560 121.852 120.300 -0.013 0.000 2.128 18 Y HA -0.034 4.516 4.550 -0.000 0.000 0.284 18 Y C 2.491 178.400 175.900 0.016 0.000 1.154 18 Y CA 0.568 58.666 58.100 -0.003 0.000 1.149 18 Y CB -0.819 37.641 38.460 -0.001 0.000 0.976 18 Y HN 0.234 nan 8.280 nan 0.000 0.505 19 L N -0.241 121.107 121.223 0.208 0.000 2.042 19 L HA -0.267 4.072 4.340 -0.000 0.000 0.210 19 L C 2.714 179.636 176.870 0.087 0.000 1.076 19 L CA 1.986 56.944 54.840 0.197 0.000 0.749 19 L CB -1.183 40.997 42.059 0.202 0.000 0.893 19 L HN 0.208 nan 8.230 nan 0.000 0.432 20 K N 0.937 121.363 120.400 0.042 0.000 2.063 20 K HA -0.220 4.100 4.320 -0.000 0.000 0.208 20 K C 2.056 178.655 176.600 -0.002 0.000 1.048 20 K CA 1.881 58.160 56.287 -0.012 0.000 0.928 20 K CB -0.782 nan 32.500 nan 0.000 0.713 20 K HN 0.375 nan 8.250 nan 0.000 0.442 21 K N 0.364 120.784 120.400 0.032 0.000 2.209 21 K HA -0.102 4.218 4.320 -0.000 0.000 0.204 21 K C 2.552 179.150 176.600 -0.004 0.000 1.048 21 K CA 1.692 57.991 56.287 0.019 0.000 0.940 21 K CB -0.174 32.364 32.500 0.062 0.000 0.729 21 K HN 0.712 nan 8.250 nan 0.000 0.451 22 T N -2.728 111.832 114.554 0.011 0.000 3.035 22 T HA 0.025 4.374 4.350 -0.000 0.000 0.268 22 T C 1.334 176.031 174.700 -0.005 0.000 1.109 22 T CA 1.037 63.127 62.100 -0.016 0.000 1.119 22 T CB 0.155 69.009 68.868 -0.024 0.000 0.900 22 T HN 0.344 nan 8.240 nan 0.000 0.503 23 G N 0.138 108.930 108.800 -0.013 0.000 2.148 23 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.157 23 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.157 23 G C 0.023 174.886 174.900 -0.062 0.000 1.012 23 G CA -0.167 44.914 45.100 -0.032 0.000 0.677 23 G HN 0.737 nan 8.290 nan 0.000 0.506 24 V N 0.558 120.416 119.914 -0.093 0.000 2.872 24 V HA 0.604 4.724 4.120 -0.000 0.000 0.307 24 V C 0.786 176.672 176.094 -0.347 0.000 1.072 24 V CA 1.069 63.228 62.300 -0.235 0.000 1.148 24 V CB 1.071 32.680 31.823 -0.357 0.000 0.954 24 V HN 1.534 nan 8.190 nan 0.000 0.490 25 I N 6.312 126.650 120.570 -0.386 0.000 2.503 25 I HA 0.621 4.791 4.170 -0.000 0.000 0.282 25 I C -0.562 175.404 176.117 -0.252 0.000 1.059 25 I CA -0.724 60.405 61.300 -0.285 0.000 1.081 25 I CB 0.925 nan 38.000 nan 0.000 1.210 25 I HN 0.618 nan 8.210 nan 0.000 0.450 26 F N 2.504 122.454 119.950 0.000 0.000 2.384 26 F HA 0.545 5.072 4.527 -0.000 0.000 0.338 26 F C 1.364 177.162 175.800 -0.004 0.000 1.103 26 F CA 0.029 58.025 58.000 -0.007 0.000 1.157 26 F CB 1.818 40.813 39.000 -0.010 0.000 1.167 26 F HN 0.826 nan 8.300 nan 0.000 0.529 27 E N 1.363 121.691 120.200 0.214 0.000 2.372 27 E HA 0.239 4.589 4.350 -0.000 0.000 0.201 27 E C 0.386 177.035 176.600 0.081 0.000 0.938 27 E CA 0.301 56.767 56.400 0.110 0.000 0.944 27 E CB 0.579 30.325 29.700 0.078 0.000 0.937 27 E HN 0.598 nan 8.360 nan 0.000 0.495 28 R N 0.740 121.284 120.500 0.072 0.000 2.604 28 R HA 0.674 5.014 4.340 -0.000 0.000 0.281 28 R C -1.269 175.004 176.300 -0.045 0.000 1.020 28 R CA -0.534 55.577 56.100 0.018 0.000 0.899 28 R CB 0.963 nan 30.300 nan 0.000 1.205 28 R HN 0.205 nan 8.270 nan 0.000 0.450 29 E N 0.977 121.142 120.200 -0.058 0.000 2.290 29 E HA 0.539 4.888 4.350 -0.000 0.000 0.274 29 E C -0.900 175.653 176.600 -0.079 0.000 0.889 29 E CA -0.726 55.601 56.400 -0.122 0.000 0.760 29 E CB 2.344 31.972 29.700 -0.121 0.000 1.206 29 E HN 0.843 nan 8.360 nan 0.000 0.419 30 S N 0.270 115.917 115.700 -0.089 0.000 2.745 30 S HA 0.608 5.078 4.470 -0.000 0.000 0.306 30 S C 1.102 175.668 174.600 -0.056 0.000 1.137 30 S CA -0.105 58.064 58.200 -0.051 0.000 0.900 30 S CB 1.203 64.386 63.200 -0.028 0.000 1.176 30 S HN 0.552 nan 8.310 nan 0.000 0.520 31 S N 0.137 115.817 115.700 -0.033 0.000 2.419 31 S HA 0.080 4.550 4.470 -0.000 0.000 0.233 31 S C 1.593 176.178 174.600 -0.026 0.000 1.016 31 S CA 1.537 59.720 58.200 -0.028 0.000 0.974 31 S CB -1.074 nan 63.200 nan 0.000 0.786 31 S HN 0.949 nan 8.310 nan 0.000 0.492 32 I N -3.279 117.281 120.570 -0.017 0.000 4.139 32 I HA 0.581 4.751 4.170 -0.000 0.000 0.335 32 I C -0.210 175.917 176.117 0.016 0.000 1.327 32 I CA -0.363 60.938 61.300 0.001 0.000 1.112 32 I CB 0.729 38.742 38.000 0.021 0.000 1.058 32 I HN 0.185 nan 8.210 nan 0.000 0.396 33 L N 1.592 122.801 121.223 -0.023 0.000 2.526 33 L HA 0.594 4.934 4.340 -0.000 0.000 0.263 33 L C -1.407 175.358 176.870 -0.175 0.000 0.943 33 L CA -0.308 54.508 54.840 -0.041 0.000 0.859 33 L CB 2.156 44.248 42.059 0.054 0.000 1.313 33 L HN 0.094 nan 8.230 nan 0.000 0.406 34 R N 3.491 123.797 120.500 -0.324 0.000 2.476 34 R HA 0.604 4.943 4.340 -0.000 0.000 0.305 34 R C -1.324 174.690 176.300 -0.476 0.000 0.965 34 R CA -0.591 55.141 56.100 -0.615 0.000 0.867 34 R CB 1.851 31.471 30.300 -1.133 0.000 1.176 34 R HN 0.712 nan 8.270 nan 0.000 0.447 35 E N 1.710 121.793 120.200 -0.195 0.000 2.266 35 E HA 0.781 5.131 4.350 -0.000 0.000 0.268 35 E C -0.642 176.082 176.600 0.206 0.000 0.879 35 E CA -1.251 55.167 56.400 0.030 0.000 0.762 35 E CB 2.554 32.253 29.700 -0.001 0.000 1.199 35 E HN 0.586 nan 8.360 nan 0.000 0.422 36 G N 0.087 109.023 108.800 0.226 0.000 2.663 36 G HA2 0.533 4.493 3.960 -0.000 0.000 0.299 36 G HA3 0.533 4.493 3.960 -0.000 0.000 0.299 36 G C -1.045 173.899 174.900 0.073 0.000 1.372 36 G CA -0.521 44.679 45.100 0.166 0.000 0.781 36 G HN 0.613 nan 8.290 nan 0.000 0.491 37 K N 0.157 120.580 120.400 0.037 0.000 2.466 37 K HA 0.351 4.671 4.320 -0.000 0.000 0.278 37 K C 0.876 177.480 176.600 0.008 0.000 1.048 37 K CA 1.156 57.453 56.287 0.017 0.000 1.088 37 K CB -0.630 31.873 32.500 0.005 0.000 0.884 37 K HN 0.881 nan 8.250 nan 0.000 0.478 38 D N -0.972 119.433 120.400 0.008 0.000 2.921 38 D HA -0.169 4.471 4.640 -0.000 0.000 0.202 38 D C -0.112 176.178 176.300 -0.018 0.000 1.082 38 D CA 1.983 55.981 54.000 -0.002 0.000 1.014 38 D CB -0.918 39.881 40.800 -0.002 0.000 1.120 38 D HN 0.744 nan 8.370 nan 0.000 0.416 39 I N 0.403 120.969 120.570 -0.007 0.000 2.533 39 I HA 0.367 4.536 4.170 -0.000 0.000 0.290 39 I C -0.359 175.775 176.117 0.028 0.000 1.056 39 I CA -0.854 60.434 61.300 -0.020 0.000 1.057 39 I CB 2.604 40.585 38.000 -0.032 0.000 1.240 39 I HN -0.340 nan 8.210 nan 0.000 0.423 40 V N 4.981 124.843 119.914 -0.087 0.000 2.540 40 V HA 0.397 4.517 4.120 -0.000 0.000 0.302 40 V C -0.638 175.225 176.094 -0.385 0.000 1.035 40 V CA -0.538 61.635 62.300 -0.213 0.000 0.873 40 V CB 1.975 33.603 31.823 -0.324 0.000 0.992 40 V HN 0.786 nan 8.190 nan 0.000 0.428 41 C N 5.016 124.097 119.300 -0.366 0.000 2.322 41 C HA 0.624 5.084 4.460 -0.000 0.000 0.324 41 C C -0.174 174.583 174.990 -0.388 0.000 1.284 41 C CA -0.846 57.971 59.018 -0.336 0.000 1.606 41 C CB -0.027 27.622 27.740 -0.152 0.000 2.251 41 C HN 0.732 nan 8.230 nan 0.000 0.502 42 F N 4.295 124.195 119.950 -0.084 0.000 2.385 42 F HA 0.411 4.938 4.527 -0.000 0.000 0.360 42 F C 0.601 176.289 175.800 -0.187 0.000 1.122 42 F CA -0.686 57.214 58.000 -0.167 0.000 1.090 42 F CB 0.796 39.632 39.000 -0.275 0.000 1.150 42 F HN 0.283 nan 8.300 nan 0.000 0.472 43 M N 6.011 125.620 119.600 0.015 0.000 2.151 43 M HA 0.334 4.814 4.480 -0.000 0.000 0.349 43 M C -0.344 175.932 176.300 -0.041 0.000 1.284 43 M CA -0.448 54.839 55.300 -0.022 0.000 1.173 43 M CB 0.009 32.591 32.600 -0.030 0.000 1.469 43 M HN 0.406 nan 8.290 nan 0.000 0.439 44 V N 1.661 121.538 119.914 -0.061 0.000 3.158 44 V HA 0.736 4.856 4.120 -0.000 0.000 0.315 44 V C 0.209 176.316 176.094 0.021 0.000 1.148 44 V CA -1.333 60.929 62.300 -0.063 0.000 1.042 44 V CB 1.722 33.413 31.823 -0.220 0.000 1.101 44 V HN 0.665 nan 8.190 nan 0.000 0.448 45 R N 1.562 122.101 120.500 0.064 0.000 2.590 45 R HA 0.313 4.653 4.340 -0.000 0.000 0.274 45 R C -1.893 174.485 176.300 0.129 0.000 1.061 45 R CA -2.520 53.643 56.100 0.104 0.000 1.081 45 R CB -0.518 29.858 30.300 0.127 0.000 0.984 45 R HN 0.533 nan 8.270 nan 0.000 0.448 46 P HA -0.155 nan 4.420 nan 0.000 0.216 46 P C 0.934 178.282 177.300 0.079 0.000 1.154 46 P CA 1.391 64.553 63.100 0.104 0.000 0.865 46 P CB -0.048 31.720 31.700 0.113 0.000 0.789 47 F N -0.547 119.454 119.950 0.086 0.000 2.604 47 F HA -0.092 4.435 4.527 -0.000 0.000 0.298 47 F C 1.576 177.427 175.800 0.086 0.000 1.131 47 F CA 1.149 59.199 58.000 0.083 0.000 1.457 47 F CB -0.340 38.701 39.000 0.068 0.000 1.095 47 F HN -0.097 nan 8.300 nan 0.000 0.574 48 D N -0.933 119.612 120.400 0.241 0.000 2.349 48 D HA -0.024 4.616 4.640 -0.000 0.000 0.215 48 D C 2.425 178.869 176.300 0.240 0.000 1.016 48 D CA 0.432 54.577 54.000 0.241 0.000 0.870 48 D CB -0.105 40.857 40.800 0.270 0.000 0.917 48 D HN 0.068 nan 8.370 nan 0.000 0.524 49 V N 1.912 121.913 119.914 0.144 0.000 2.252 49 V HA -0.215 3.905 4.120 -0.000 0.000 0.249 49 V C -0.560 175.608 176.094 0.124 0.000 1.056 49 V CA 1.926 64.298 62.300 0.120 0.000 1.022 49 V CB -1.315 30.549 31.823 0.069 0.000 0.641 49 V HN 0.170 nan 8.190 nan 0.000 0.445 50 P HA -0.154 nan 4.420 nan 0.000 0.216 50 P C 1.935 179.269 177.300 0.056 0.000 1.150 50 P CA 2.108 65.229 63.100 0.035 0.000 0.837 50 P CB -0.228 31.472 31.700 -0.001 0.000 0.786 51 T N -3.277 111.333 114.554 0.093 0.000 2.962 51 T HA -0.165 4.185 4.350 -0.000 0.000 0.270 51 T C 1.488 176.187 174.700 -0.002 0.000 1.088 51 T CA 1.036 63.159 62.100 0.039 0.000 1.127 51 T CB -0.907 67.978 68.868 0.028 0.000 0.883 51 T HN 0.010 nan 8.240 nan 0.000 0.493 52 Y N 0.556 120.861 120.300 0.009 0.000 2.517 52 Y HA 0.444 4.993 4.550 -0.000 0.000 0.281 52 Y C 1.290 177.202 175.900 0.020 0.000 1.125 52 Y CA 0.132 58.239 58.100 0.011 0.000 1.283 52 Y CB 0.115 38.600 38.460 0.042 0.000 1.042 52 Y HN 0.204 nan 8.280 nan 0.000 0.547 53 L N 1.592 122.891 121.223 0.126 0.000 2.934 53 L HA 0.214 4.554 4.340 -0.000 0.000 0.233 53 L C -0.320 176.536 176.870 -0.022 0.000 1.358 53 L CA -0.452 54.423 54.840 0.058 0.000 1.233 53 L CB -0.566 41.508 42.059 0.026 0.000 1.594 53 L HN -0.083 nan 8.230 nan 0.000 0.439 54 V N -4.739 115.141 119.914 -0.056 0.000 3.001 54 V HA 0.602 4.722 4.120 -0.000 0.000 0.314 54 V C 0.759 176.763 176.094 -0.149 0.000 1.099 54 V CA -0.764 61.405 62.300 -0.218 0.000 0.989 54 V CB 1.578 33.194 31.823 -0.345 0.000 1.040 54 V HN 0.457 nan 8.190 nan 0.000 0.434 55 H N 2.511 121.585 119.070 0.007 0.000 1.452 55 H HA -0.262 4.293 4.556 -0.000 0.000 0.090 55 H C 1.246 176.587 175.328 0.022 0.000 0.957 55 H CA 2.055 58.108 56.048 0.008 0.000 1.901 55 H CB -1.581 28.177 29.762 -0.005 0.000 2.257 55 H HN 1.344 nan 8.280 nan 0.000 0.961 56 G N 0.876 109.786 108.800 0.184 0.000 3.814 56 G HA2 0.386 4.346 3.960 -0.000 0.000 0.293 56 G HA3 0.386 4.346 3.960 -0.000 0.000 0.293 56 G C 1.153 176.122 174.900 0.115 0.000 1.243 56 G CA 0.621 45.789 45.100 0.114 0.000 1.053 56 G HN 0.520 nan 8.290 nan 0.000 0.562 57 V N -0.595 119.390 119.914 0.118 0.000 2.484 57 V HA 0.732 4.852 4.120 -0.000 0.000 0.236 57 V C 0.986 177.232 176.094 0.255 0.000 1.062 57 V CA 1.390 63.773 62.300 0.138 0.000 1.081 57 V CB 0.401 32.247 31.823 0.039 0.000 0.751 57 V HN 0.378 nan 8.190 nan 0.000 0.484 58 A N -0.296 122.669 122.820 0.241 0.000 2.384 58 A HA 0.671 4.990 4.320 -0.000 0.000 0.312 58 A C 0.108 177.772 177.584 0.133 0.000 1.113 58 A CA -0.029 52.170 52.037 0.270 0.000 0.779 58 A CB 1.420 20.636 19.000 0.360 0.000 1.307 58 A HN 0.472 nan 8.150 nan 0.000 0.436 59 D N -0.111 120.336 120.400 0.079 0.000 2.490 59 D HA 0.216 4.856 4.640 -0.000 0.000 0.244 59 D C 0.058 176.354 176.300 -0.007 0.000 0.979 59 D CA 1.267 55.285 54.000 0.031 0.000 0.924 59 D CB 0.364 41.166 40.800 0.003 0.000 1.075 59 D HN 0.494 nan 8.370 nan 0.000 0.488 60 I N 0.319 120.861 120.570 -0.048 0.000 2.545 60 I HA 0.534 4.704 4.170 -0.000 0.000 0.292 60 I C 0.095 176.125 176.117 -0.145 0.000 1.040 60 I CA -0.761 60.465 61.300 -0.123 0.000 1.068 60 I CB 2.615 40.525 38.000 -0.151 0.000 1.251 60 I HN -0.135 nan 8.210 nan 0.000 0.424 61 G N 3.987 112.627 108.800 -0.268 0.000 2.733 61 G HA2 0.811 4.771 3.960 -0.000 0.000 0.288 61 G HA3 0.811 4.771 3.960 -0.000 0.000 0.288 61 G C -1.798 172.800 174.900 -0.504 0.000 1.373 61 G CA -0.438 44.544 45.100 -0.196 0.000 0.895 61 G HN 0.287 nan 8.290 nan 0.000 0.479 62 F N 0.116 120.097 119.950 0.051 0.000 2.539 62 F HA 0.640 5.167 4.527 -0.000 0.000 0.318 62 F C 0.441 176.267 175.800 0.045 0.000 1.135 62 F CA -0.963 57.077 58.000 0.067 0.000 0.915 62 F CB 1.996 41.058 39.000 0.103 0.000 1.176 62 F HN 0.734 nan 8.300 nan 0.000 0.440 63 C N 0.100 119.504 119.300 0.173 0.000 3.239 63 C HA 0.898 5.358 4.460 -0.000 0.000 0.329 63 C C 0.277 175.299 174.990 0.054 0.000 1.252 63 C CA -1.031 58.031 59.018 0.074 0.000 1.323 63 C CB 1.061 28.778 27.740 -0.037 0.000 1.663 63 C HN 1.205 nan 8.230 nan 0.000 0.487 64 G N 1.248 110.056 108.800 0.013 0.000 2.636 64 G HA2 0.441 4.401 3.960 -0.000 0.000 0.246 64 G HA3 0.441 4.401 3.960 -0.000 0.000 0.246 64 G C 0.737 175.558 174.900 -0.131 0.000 1.216 64 G CA 0.512 45.627 45.100 0.025 0.000 0.854 64 G HN 1.085 nan 8.290 nan 0.000 0.572 65 T N 0.733 115.226 114.554 -0.101 0.000 2.759 65 T HA -0.186 4.164 4.350 -0.000 0.000 0.269 65 T C 2.148 176.653 174.700 -0.326 0.000 1.042 65 T CA 1.857 63.758 62.100 -0.332 0.000 1.140 65 T CB -0.285 68.483 68.868 -0.168 0.000 0.864 65 T HN 0.797 nan 8.240 nan 0.000 0.455 66 D N 1.795 122.136 120.400 -0.099 0.000 2.106 66 D HA -0.132 4.508 4.640 -0.000 0.000 0.191 66 D C 2.133 178.356 176.300 -0.127 0.000 0.997 66 D CA 1.127 55.096 54.000 -0.052 0.000 0.834 66 D CB -0.985 39.760 40.800 -0.092 0.000 0.956 66 D HN 0.329 nan 8.370 nan 0.000 0.448 67 V N 1.259 120.977 119.914 -0.326 0.000 2.287 67 V HA -0.239 3.881 4.120 -0.000 0.000 0.248 67 V C 2.923 178.830 176.094 -0.312 0.000 1.053 67 V CA 1.411 63.346 62.300 -0.609 0.000 1.027 67 V CB -0.619 30.798 31.823 -0.677 0.000 0.646 67 V HN 0.224 nan 8.190 nan 0.000 0.447 68 L N -0.938 120.097 121.223 -0.313 0.000 2.046 68 L HA -0.168 4.172 4.340 -0.000 0.000 0.208 68 L C 2.354 179.091 176.870 -0.222 0.000 1.077 68 L CA 1.480 56.147 54.840 -0.288 0.000 0.747 68 L CB -0.454 41.342 42.059 -0.438 0.000 0.896 68 L HN 0.315 nan 8.230 nan 0.000 0.432 69 L N -0.675 120.394 121.223 -0.255 0.000 2.240 69 L HA -0.136 4.204 4.340 -0.000 0.000 0.211 69 L C 2.509 179.369 176.870 -0.017 0.000 1.106 69 L CA 0.492 55.217 54.840 -0.191 0.000 0.793 69 L CB -0.216 41.617 42.059 -0.376 0.000 0.927 69 L HN 0.221 nan 8.230 nan 0.000 0.446 70 E N 0.923 121.174 120.200 0.085 0.000 2.076 70 E HA -0.087 4.263 4.350 -0.000 0.000 0.190 70 E C 0.729 177.443 176.600 0.191 0.000 0.979 70 E CA 1.045 57.594 56.400 0.247 0.000 0.807 70 E CB 0.268 30.301 29.700 0.555 0.000 0.761 70 E HN 0.077 nan 8.360 nan 0.000 0.454 71 K N 0.338 120.820 120.400 0.138 0.000 2.240 71 K HA 0.352 4.671 4.320 -0.000 0.000 0.271 71 K C -1.088 175.525 176.600 0.022 0.000 1.018 71 K CA 0.188 56.536 56.287 0.101 0.000 0.874 71 K CB 1.255 33.826 32.500 0.117 0.000 1.098 71 K HN 0.094 nan 8.250 nan 0.000 0.458 72 E N 2.184 122.396 120.200 0.021 0.000 2.265 72 E HA 0.094 4.444 4.350 -0.000 0.000 0.272 72 E C -0.112 176.476 176.600 -0.019 0.000 1.067 72 E CA -0.352 56.043 56.400 -0.008 0.000 0.900 72 E CB 0.291 nan 29.700 nan 0.000 1.017 72 E HN 0.632 nan 8.360 nan 0.000 0.431 73 T N -1.349 113.179 114.554 -0.043 0.000 2.924 73 T HA 0.654 5.004 4.350 -0.000 0.000 0.291 73 T C 0.127 174.794 174.700 -0.055 0.000 1.045 73 T CA -0.142 61.928 62.100 -0.050 0.000 1.015 73 T CB 1.658 70.485 68.868 -0.069 0.000 1.103 73 T HN 0.819 nan 8.240 nan 0.000 0.496 74 S N 2.362 118.029 115.700 -0.055 0.000 2.516 74 S HA 0.622 5.092 4.470 -0.000 0.000 0.268 74 S C -0.586 173.974 174.600 -0.067 0.000 1.251 74 S CA -0.846 57.321 58.200 -0.056 0.000 1.153 74 S CB -0.682 62.491 63.200 -0.045 0.000 1.009 74 S HN 0.691 nan 8.310 nan 0.000 0.479 75 L N 2.928 124.103 121.223 -0.079 0.000 2.381 75 L HA 0.611 4.951 4.340 -0.000 0.000 0.268 75 L C -0.285 176.517 176.870 -0.113 0.000 0.997 75 L CA -1.140 53.645 54.840 -0.093 0.000 0.818 75 L CB 1.992 43.992 42.059 -0.099 0.000 1.310 75 L HN 0.509 nan 8.230 nan 0.000 0.416 76 I N 2.006 122.489 120.570 -0.145 0.000 2.529 76 I HA 0.106 4.276 4.170 -0.000 0.000 0.284 76 I C -0.072 175.930 176.117 -0.192 0.000 1.082 76 I CA 0.071 61.248 61.300 -0.204 0.000 1.406 76 I CB 0.866 38.661 38.000 -0.342 0.000 1.405 76 I HN 0.600 nan 8.210 nan 0.000 0.548 77 Q N 7.403 127.108 119.800 -0.160 0.000 2.607 77 Q HA 0.241 4.581 4.340 -0.000 0.000 0.247 77 Q C -1.605 174.317 176.000 -0.131 0.000 1.033 77 Q CA -1.455 54.275 55.803 -0.123 0.000 0.769 77 Q CB 1.352 30.075 28.738 -0.025 0.000 1.169 77 Q HN 0.484 nan 8.270 nan 0.000 0.508 78 P HA -0.093 nan 4.420 nan 0.000 0.216 78 P C -0.142 177.162 177.300 0.005 0.000 1.153 78 P CA 1.232 64.239 63.100 -0.156 0.000 0.844 78 P CB 0.233 31.794 31.700 -0.231 0.000 0.787 79 F N -2.021 117.911 119.950 -0.031 0.000 3.194 79 F HA 0.595 5.122 4.527 -0.000 0.000 0.327 79 F C -1.328 174.468 175.800 -0.007 0.000 1.141 79 F CA -1.932 56.016 58.000 -0.086 0.000 0.862 79 F CB 0.074 38.961 39.000 -0.188 0.000 1.447 79 F HN -0.133 nan 8.300 nan 0.000 0.479 80 F N -0.408 119.646 119.950 0.172 0.000 2.675 80 F HA 0.875 5.402 4.527 -0.000 0.000 0.324 80 F C -1.468 174.408 175.800 0.127 0.000 1.106 80 F CA -1.717 56.294 58.000 0.019 0.000 0.970 80 F CB 0.833 39.656 39.000 -0.296 0.000 1.385 80 F HN 0.306 nan 8.300 nan 0.000 0.489 81 I N 2.774 123.551 120.570 0.344 0.000 2.342 81 I HA 0.351 4.521 4.170 -0.000 0.000 0.291 81 I C -1.635 174.670 176.117 0.314 0.000 1.010 81 I CA -2.723 58.720 61.300 0.238 0.000 1.308 81 I CB 0.879 39.054 38.000 0.292 0.000 1.400 81 I HN 0.425 nan 8.210 nan 0.000 0.488 82 P HA -0.119 nan 4.420 nan 0.000 0.216 82 P C 0.669 178.089 177.300 0.200 0.000 1.150 82 P CA 0.832 64.058 63.100 0.210 0.000 0.837 82 P CB -0.129 31.617 31.700 0.077 0.000 0.786 83 T N 1.103 115.757 114.554 0.167 0.000 2.849 83 T HA -0.068 4.282 4.350 -0.000 0.000 0.289 83 T C 0.348 175.117 174.700 0.114 0.000 1.010 83 T CA 0.009 62.186 62.100 0.128 0.000 1.161 83 T CB -0.954 67.985 68.868 0.119 0.000 0.989 83 T HN -0.092 nan 8.240 nan 0.000 0.523 84 N N 4.338 123.089 118.700 0.085 0.000 2.739 84 N HA 0.287 5.026 4.740 -0.000 0.000 0.266 84 N C 1.314 176.858 175.510 0.056 0.000 1.168 84 N CA 0.311 53.400 53.050 0.066 0.000 1.055 84 N CB 0.029 38.547 38.487 0.051 0.000 1.393 84 N HN 0.702 nan 8.380 nan 0.000 0.514 85 I N -0.521 120.087 120.570 0.063 0.000 2.315 85 I HA -0.040 4.130 4.170 -0.000 0.000 0.248 85 I C 1.219 177.361 176.117 0.042 0.000 1.117 85 I CA 1.602 62.935 61.300 0.056 0.000 1.404 85 I CB -0.842 nan 38.000 nan 0.000 1.071 85 I HN 0.565 nan 8.210 nan 0.000 0.419 86 S N -2.078 113.645 115.700 0.038 0.000 2.654 86 S HA 0.711 5.181 4.470 -0.000 0.000 0.267 86 S C -0.796 173.805 174.600 0.001 0.000 1.151 86 S CA -0.831 57.380 58.200 0.018 0.000 0.873 86 S CB 1.221 64.435 63.200 0.023 0.000 1.181 86 S HN 0.681 nan 8.310 nan 0.000 0.489 87 R N -0.650 119.825 120.500 -0.041 0.000 2.698 87 R HA 0.593 4.933 4.340 -0.000 0.000 0.275 87 R C -1.530 174.637 176.300 -0.221 0.000 1.001 87 R CA -0.720 55.319 56.100 -0.101 0.000 0.896 87 R CB 1.955 32.203 30.300 -0.087 0.000 1.218 87 R HN 0.672 nan 8.270 nan 0.000 0.462 88 M N 3.487 122.816 119.600 -0.452 0.000 2.108 88 M HA 0.337 4.817 4.480 -0.000 0.000 0.354 88 M C -0.995 174.989 176.300 -0.527 0.000 1.229 88 M CA -0.438 54.456 55.300 -0.677 0.000 1.081 88 M CB 1.140 32.839 32.600 -1.502 0.000 1.606 88 M HN 0.473 nan 8.290 nan 0.000 0.467 89 V N 3.459 123.164 119.914 -0.349 0.000 3.102 89 V HA 0.742 4.862 4.120 -0.000 0.000 0.312 89 V C -1.414 174.530 176.094 -0.249 0.000 1.135 89 V CA -1.259 60.881 62.300 -0.268 0.000 1.022 89 V CB 1.869 33.600 31.823 -0.153 0.000 1.056 89 V HN 0.863 nan 8.190 nan 0.000 0.436 90 L N 2.652 123.738 121.223 -0.228 0.000 2.275 90 L HA 0.938 5.278 4.340 -0.000 0.000 0.288 90 L C 0.101 176.944 176.870 -0.045 0.000 1.046 90 L CA 0.298 55.046 54.840 -0.154 0.000 0.805 90 L CB 0.485 42.465 42.059 -0.131 0.000 1.193 90 L HN 1.313 nan 8.230 nan 0.000 0.426 91 A N 3.133 125.945 122.820 -0.014 0.000 2.515 91 A HA 0.992 5.312 4.320 -0.000 0.000 0.296 91 A C -0.515 177.080 177.584 0.019 0.000 1.094 91 A CA -0.019 52.020 52.037 0.003 0.000 0.718 91 A CB 1.636 20.632 19.000 -0.008 0.000 1.307 91 A HN 1.053 nan 8.150 nan 0.000 0.408 92 G N -0.474 108.336 108.800 0.017 0.000 2.623 92 G HA2 0.647 4.607 3.960 -0.000 0.000 0.290 92 G HA3 0.647 4.607 3.960 -0.000 0.000 0.290 92 G C -3.482 171.423 174.900 0.009 0.000 1.437 92 G CA -1.235 43.874 45.100 0.015 0.000 0.798 92 G HN 0.472 nan 8.290 nan 0.000 0.488 93 P HA 0.074 nan 4.420 nan 0.000 0.261 93 P C 0.017 177.320 177.300 0.004 0.000 1.183 93 P CA 0.093 63.195 63.100 0.003 0.000 0.761 93 P CB 0.450 32.150 31.700 0.001 0.000 0.785 94 K N 3.040 123.443 120.400 0.004 0.000 2.477 94 K HA -0.016 4.304 4.320 -0.000 0.000 0.275 94 K C 1.458 178.061 176.600 0.004 0.000 1.054 94 K CA 1.440 57.730 56.287 0.005 0.000 1.135 94 K CB -0.769 31.733 32.500 0.004 0.000 0.854 94 K HN 0.812 nan 8.250 nan 0.000 0.484 95 G N 1.815 110.619 108.800 0.005 0.000 2.304 95 G HA2 -0.435 3.525 3.960 -0.000 0.000 0.252 95 G HA3 -0.435 3.525 3.960 -0.000 0.000 0.252 95 G C 1.077 175.978 174.900 0.002 0.000 1.014 95 G CA 0.714 45.817 45.100 0.004 0.000 0.619 95 G HN 0.750 nan 8.290 nan 0.000 0.525 96 R N 0.578 121.077 120.500 -0.000 0.000 2.148 96 R HA 0.532 4.872 4.340 -0.000 0.000 0.227 96 R C 3.021 179.316 176.300 -0.009 0.000 1.103 96 R CA 1.965 58.062 56.100 -0.006 0.000 0.983 96 R CB -1.168 nan 30.300 nan 0.000 0.874 96 R HN 2.661 nan 8.270 nan 0.000 0.451 97 G N -0.482 108.318 108.800 -0.001 0.000 2.575 97 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.267 97 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.267 97 G C -0.022 174.867 174.900 -0.019 0.000 1.264 97 G CA 0.125 45.226 45.100 0.001 0.000 0.935 97 G HN 0.747 nan 8.290 nan 0.000 0.568 98 I N 3.315 123.861 120.570 -0.040 0.000 2.315 98 I HA 0.342 4.512 4.170 -0.000 0.000 0.291 98 I C -1.280 174.745 176.117 -0.153 0.000 1.006 98 I CA -1.625 59.601 61.300 -0.122 0.000 1.265 98 I CB 1.543 39.440 38.000 -0.171 0.000 1.387 98 I HN 0.431 nan 8.210 nan 0.000 0.475 99 P HA 0.200 nan 4.420 nan 0.000 0.271 99 P C -0.241 176.952 177.300 -0.179 0.000 1.218 99 P CA -0.152 62.866 63.100 -0.136 0.000 0.780 99 P CB 0.497 32.132 31.700 -0.110 0.000 0.901 100 E N 0.995 121.122 120.200 -0.122 0.000 2.390 100 E HA 0.457 4.807 4.350 -0.000 0.000 0.261 100 E C 1.014 177.552 176.600 -0.103 0.000 1.076 100 E CA 0.049 56.380 56.400 -0.114 0.000 0.905 100 E CB -0.284 nan 29.700 nan 0.000 0.984 100 E HN 0.896 nan 8.360 nan 0.000 0.427 101 G N 0.398 109.148 108.800 -0.084 0.000 2.531 101 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.274 101 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.274 101 G C 0.426 175.307 174.900 -0.032 0.000 1.159 101 G CA 0.269 45.349 45.100 -0.034 0.000 0.969 101 G HN 1.075 nan 8.290 nan 0.000 0.554 102 E N 1.328 121.522 120.200 -0.010 0.000 2.290 102 E HA 0.454 4.804 4.350 -0.000 0.000 0.277 102 E C -0.387 176.197 176.600 -0.027 0.000 1.035 102 E CA -0.187 56.226 56.400 0.022 0.000 0.873 102 E CB 0.250 29.966 29.700 0.027 0.000 1.029 102 E HN 0.316 nan 8.360 nan 0.000 0.419 103 K N 3.614 123.999 120.400 -0.025 0.000 2.213 103 K HA 0.314 4.634 4.320 -0.000 0.000 0.270 103 K C -0.658 175.958 176.600 0.027 0.000 1.002 103 K CA -0.388 55.869 56.287 -0.051 0.000 0.868 103 K CB 1.340 33.757 32.500 -0.138 0.000 1.093 103 K HN 0.316 nan 8.250 nan 0.000 0.454 104 R N 3.225 123.734 120.500 0.015 0.000 2.216 104 R HA 0.359 4.699 4.340 -0.000 0.000 0.332 104 R C -0.276 176.051 176.300 0.046 0.000 1.056 104 R CA -0.131 55.989 56.100 0.032 0.000 0.901 104 R CB 0.274 30.584 30.300 0.016 0.000 1.039 104 R HN 0.515 nan 8.270 nan 0.000 0.456 105 I N 2.384 122.996 120.570 0.070 0.000 2.418 105 I HA 0.359 4.529 4.170 -0.000 0.000 0.287 105 I C 0.069 176.223 176.117 0.061 0.000 1.008 105 I CA -0.883 60.465 61.300 0.080 0.000 1.104 105 I CB 1.935 40.014 38.000 0.133 0.000 1.264 105 I HN 0.594 nan 8.210 nan 0.000 0.438 106 A N 4.396 127.242 122.820 0.043 0.000 2.304 106 A HA 0.838 5.157 4.320 -0.000 0.000 0.301 106 A C -0.077 177.527 177.584 0.033 0.000 1.132 106 A CA -0.229 51.824 52.037 0.027 0.000 0.819 106 A CB 1.416 20.424 19.000 0.012 0.000 1.094 106 A HN 0.712 nan 8.150 nan 0.000 0.492 107 T N -0.116 114.446 114.554 0.014 0.000 2.775 107 T HA 0.352 4.701 4.350 -0.000 0.000 0.320 107 T C -0.077 174.568 174.700 -0.092 0.000 1.597 107 T CA -0.500 61.612 62.100 0.021 0.000 1.022 107 T CB 1.015 69.943 68.868 0.100 0.000 1.485 107 T HN 0.574 nan 8.240 nan 0.000 0.494 108 K N 0.741 120.994 120.400 -0.245 0.000 2.367 108 K HA 0.286 4.606 4.320 -0.000 0.000 0.194 108 K C -0.523 175.582 176.600 -0.826 0.000 1.027 108 K CA 0.375 56.300 56.287 -0.603 0.000 1.075 108 K CB 0.252 32.236 32.500 -0.860 0.000 0.845 108 K HN 0.407 nan 8.250 nan 0.000 0.529 109 F N 1.051 121.013 119.950 0.020 0.000 2.449 109 F HA 0.253 4.780 4.527 -0.000 0.000 0.329 109 F C -1.883 173.956 175.800 0.065 0.000 1.245 109 F CA -2.469 55.575 58.000 0.072 0.000 1.193 109 F CB 1.102 40.178 39.000 0.127 0.000 1.425 109 F HN -0.137 nan 8.300 nan 0.000 0.544 110 P HA -0.147 nan 4.420 nan 0.000 0.216 110 P C 0.987 178.368 177.300 0.134 0.000 1.153 110 P CA 1.481 64.646 63.100 0.108 0.000 0.848 110 P CB 0.468 32.198 31.700 0.050 0.000 0.787 111 N N -0.058 118.730 118.700 0.147 0.000 2.106 111 N HA -0.087 4.653 4.740 -0.000 0.000 0.188 111 N C 1.997 177.602 175.510 0.158 0.000 1.029 111 N CA 0.857 53.988 53.050 0.135 0.000 0.848 111 N CB -1.351 37.211 38.487 0.125 0.000 1.007 111 N HN -0.010 nan 8.380 nan 0.000 0.423 112 V N 1.459 121.501 119.914 0.213 0.000 2.332 112 V HA -0.236 3.884 4.120 -0.000 0.000 0.248 112 V C 2.185 178.402 176.094 0.205 0.000 1.055 112 V CA 1.924 64.358 62.300 0.223 0.000 1.038 112 V CB -0.955 31.030 31.823 0.271 0.000 0.651 112 V HN 0.383 nan 8.190 nan 0.000 0.450 113 T N -0.930 113.741 114.554 0.195 0.000 2.777 113 T HA -0.249 4.101 4.350 -0.000 0.000 0.266 113 T C 1.904 176.726 174.700 0.204 0.000 1.040 113 T CA 1.708 63.924 62.100 0.193 0.000 1.141 113 T CB -0.240 68.728 68.868 0.167 0.000 0.868 113 T HN 0.441 nan 8.240 nan 0.000 0.444 114 Q N 1.477 121.369 119.800 0.154 0.000 2.050 114 Q HA -0.043 4.297 4.340 -0.000 0.000 0.202 114 Q C 2.328 178.384 176.000 0.094 0.000 0.980 114 Q CA 1.627 57.501 55.803 0.118 0.000 0.840 114 Q CB -0.231 28.563 28.738 0.093 0.000 0.898 114 Q HN 0.384 nan 8.270 nan 0.000 0.424 115 R N -1.123 119.436 120.500 0.099 0.000 2.096 115 R HA -0.173 4.167 4.340 -0.000 0.000 0.235 115 R C 2.279 178.607 176.300 0.046 0.000 1.127 115 R CA 1.476 57.614 56.100 0.064 0.000 0.968 115 R CB -0.568 29.776 30.300 0.074 0.000 0.861 115 R HN 0.435 nan 8.270 nan 0.000 0.440 116 Y N 0.764 121.052 120.300 -0.019 0.000 2.114 116 Y HA -0.321 4.229 4.550 -0.000 0.000 0.284 116 Y C 2.490 178.281 175.900 -0.183 0.000 1.143 116 Y CA 1.526 59.573 58.100 -0.088 0.000 1.135 116 Y CB -0.420 38.001 38.460 -0.064 0.000 0.980 116 Y HN 0.018 nan 8.280 nan 0.000 0.499 117 c N 0.995 119.554 118.600 -0.069 0.000 2.413 117 c HA -0.205 4.365 4.570 -0.000 0.000 0.276 117 c C 2.537 176.486 174.090 -0.235 0.000 1.236 117 c CA 1.648 57.891 56.329 -0.143 0.000 1.735 117 c CB -1.106 41.490 42.510 0.144 0.000 2.031 117 c HN 0.644 nan 8.230 nan 0.000 0.474 118 E N 1.130 121.249 120.200 -0.134 0.000 2.085 118 E HA -0.200 4.149 4.350 -0.000 0.000 0.194 118 E C 2.218 178.692 176.600 -0.211 0.000 0.994 118 E CA 1.773 58.094 56.400 -0.131 0.000 0.801 118 E CB -0.303 29.358 29.700 -0.064 0.000 0.743 118 E HN 0.804 nan 8.360 nan 0.000 0.453 119 S N 0.522 116.059 115.700 -0.272 0.000 2.442 119 S HA -0.069 4.401 4.470 -0.000 0.000 0.236 119 S C 1.680 176.027 174.600 -0.421 0.000 1.007 119 S CA 0.767 58.788 58.200 -0.297 0.000 0.965 119 S CB 0.073 63.113 63.200 -0.267 0.000 0.773 119 S HN -0.002 nan 8.310 nan 0.000 0.504 120 K N 0.637 120.643 120.400 -0.656 0.000 2.361 120 K HA 0.294 4.614 4.320 -0.000 0.000 0.194 120 K C 1.383 177.704 176.600 -0.464 0.000 1.032 120 K CA 0.620 56.424 56.287 -0.804 0.000 1.048 120 K CB -0.412 31.009 32.500 -1.798 0.000 0.842 120 K HN 0.579 nan 8.250 nan 0.000 0.526 121 G N 1.295 109.914 108.800 -0.302 0.000 2.160 121 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.244 121 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.244 121 G C -0.605 174.290 174.900 -0.008 0.000 1.022 121 G CA -0.153 44.870 45.100 -0.128 0.000 0.741 121 G HN 0.043 nan 8.290 nan 0.000 0.508 122 W N 0.692 121.862 121.300 -0.217 0.000 2.449 122 W HA 0.599 5.259 4.660 -0.000 0.000 0.331 122 W C 0.610 176.980 176.519 -0.249 0.000 1.119 122 W CA -1.387 55.843 57.345 -0.193 0.000 1.240 122 W CB 0.413 29.827 29.460 -0.077 0.000 1.251 122 W HN 0.168 nan 8.180 nan 0.000 0.576 123 H N 2.228 121.428 119.070 0.217 0.000 2.652 123 H HA 0.323 4.879 4.556 -0.000 0.000 0.298 123 H C -0.351 175.054 175.328 0.129 0.000 1.076 123 H CA -0.085 56.040 56.048 0.127 0.000 1.360 123 H CB 0.817 30.619 29.762 0.066 0.000 1.421 123 H HN 0.125 nan 8.280 nan 0.000 0.464 124 c N 3.064 121.801 118.600 0.228 0.000 2.561 124 c HA 0.422 4.992 4.570 -0.000 0.000 0.319 124 c C 0.646 174.817 174.090 0.135 0.000 1.198 124 c CA -0.937 55.505 56.329 0.187 0.000 1.665 124 c CB 1.737 44.386 42.510 0.231 0.000 2.258 124 c HN 0.791 nan 8.230 nan 0.000 0.493 125 R N 2.048 122.610 120.500 0.103 0.000 2.275 125 R HA 0.647 4.986 4.340 -0.000 0.000 0.326 125 R C -1.212 175.131 176.300 0.072 0.000 0.973 125 R CA -0.082 56.062 56.100 0.074 0.000 0.854 125 R CB -0.092 30.237 30.300 0.050 0.000 1.156 125 R HN 0.727 nan 8.270 nan 0.000 0.487 126 I N 5.983 126.598 120.570 0.074 0.000 2.371 126 I HA 0.272 4.442 4.170 -0.000 0.000 0.290 126 I C -0.021 176.122 176.117 0.043 0.000 1.028 126 I CA -0.400 60.941 61.300 0.069 0.000 1.345 126 I CB 1.195 39.243 38.000 0.080 0.000 1.407 126 I HN 0.542 nan 8.210 nan 0.000 0.501 127 I N 8.649 129.239 120.570 0.034 0.000 2.405 127 I HA 0.297 4.466 4.170 -0.000 0.000 0.280 127 I C -2.331 173.785 176.117 -0.002 0.000 1.027 127 I CA -1.996 59.312 61.300 0.013 0.000 1.161 127 I CB 1.072 39.078 38.000 0.010 0.000 1.300 127 I HN 0.260 nan 8.210 nan 0.000 0.463 128 P HA 0.288 nan 4.420 nan 0.000 0.271 128 P C -0.762 176.501 177.300 -0.062 0.000 1.220 128 P CA 0.106 63.178 63.100 -0.047 0.000 0.768 128 P CB 0.762 32.431 31.700 -0.052 0.000 0.848 129 L N 2.965 124.133 121.223 -0.091 0.000 2.327 129 L HA 0.439 4.779 4.340 -0.000 0.000 0.258 129 L C 1.181 177.968 176.870 -0.138 0.000 1.024 129 L CA -0.902 53.884 54.840 -0.090 0.000 0.825 129 L CB 2.251 44.271 42.059 -0.065 0.000 1.386 129 L HN 0.159 nan 8.230 nan 0.000 0.417 130 K N 0.461 120.790 120.400 -0.118 0.000 2.354 130 K HA 0.398 4.718 4.320 -0.000 0.000 0.194 130 K C 0.347 176.875 176.600 -0.121 0.000 1.045 130 K CA 0.253 56.455 56.287 -0.141 0.000 1.026 130 K CB 1.341 33.778 32.500 -0.106 0.000 0.866 130 K HN 0.804 nan 8.250 nan 0.000 0.530 131 G N -0.677 108.072 108.800 -0.085 0.000 2.349 131 G HA2 0.212 4.172 3.960 -0.000 0.000 0.294 131 G HA3 0.212 4.172 3.960 -0.000 0.000 0.294 131 G C -1.044 173.836 174.900 -0.033 0.000 1.380 131 G CA -0.441 44.626 45.100 -0.055 0.000 0.811 131 G HN -0.143 nan 8.290 nan 0.000 0.519 132 S N -1.403 114.289 115.700 -0.015 0.000 3.559 132 S HA -0.205 4.265 4.470 -0.000 0.000 0.369 132 S C 1.695 176.291 174.600 -0.008 0.000 0.987 132 S CA 0.649 58.845 58.200 -0.006 0.000 1.187 132 S CB -1.287 61.908 63.200 -0.008 0.000 0.914 132 S HN 1.373 nan 8.310 nan 0.000 0.480 133 V N 1.302 121.213 119.914 -0.005 0.000 2.594 133 V HA -0.222 3.898 4.120 -0.000 0.000 0.253 133 V C 2.656 178.753 176.094 0.005 0.000 1.069 133 V CA 2.027 64.325 62.300 -0.003 0.000 1.082 133 V CB -0.393 31.433 31.823 0.005 0.000 0.680 133 V HN 0.896 nan 8.190 nan 0.000 0.469 134 E N 0.573 120.778 120.200 0.008 0.000 2.333 134 E HA -0.240 4.110 4.350 -0.000 0.000 0.198 134 E C 2.035 178.637 176.600 0.004 0.000 1.007 134 E CA 1.193 57.598 56.400 0.008 0.000 0.845 134 E CB -0.413 29.292 29.700 0.009 0.000 0.766 134 E HN 0.532 nan 8.360 nan 0.000 0.507 135 L N 0.954 122.177 121.223 0.001 0.000 2.217 135 L HA 0.122 4.462 4.340 -0.000 0.000 0.211 135 L C 2.375 179.245 176.870 -0.001 0.000 1.107 135 L CA 1.466 56.306 54.840 -0.001 0.000 0.783 135 L CB -0.620 41.437 42.059 -0.003 0.000 0.919 135 L HN 0.136 nan 8.230 nan 0.000 0.442 136 A N 0.693 123.513 122.820 -0.000 0.000 1.859 136 A HA -0.137 4.183 4.320 -0.000 0.000 0.217 136 A C 0.025 177.610 177.584 0.002 0.000 1.198 136 A CA 2.110 54.148 52.037 0.001 0.000 0.629 136 A CB -2.116 16.886 19.000 0.002 0.000 0.830 136 A HN 0.435 nan 8.150 nan 0.000 0.446 137 P HA -0.133 nan 4.420 nan 0.000 0.216 137 P C 1.317 178.617 177.300 0.001 0.000 1.150 137 P CA 0.945 64.046 63.100 0.003 0.000 0.837 137 P CB -0.160 31.543 31.700 0.005 0.000 0.786 138 I N -0.251 120.320 120.570 0.001 0.000 2.252 138 I HA -0.143 4.026 4.170 -0.000 0.000 0.245 138 I C 2.123 178.239 176.117 -0.001 0.000 1.102 138 I CA 1.556 62.855 61.300 -0.000 0.000 1.385 138 I CB -2.058 35.942 38.000 0.000 0.000 1.064 138 I HN -0.086 nan 8.210 nan 0.000 0.414 139 A N -0.048 122.771 122.820 -0.002 0.000 2.208 139 A HA 0.336 4.656 4.320 -0.000 0.000 0.209 139 A C 1.933 179.515 177.584 -0.003 0.000 1.161 139 A CA 0.922 52.958 52.037 -0.003 0.000 0.782 139 A CB -0.628 18.370 19.000 -0.003 0.000 0.816 139 A HN 0.593 nan 8.150 nan 0.000 0.477 140 G N -1.504 107.294 108.800 -0.002 0.000 2.143 140 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.249 140 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.249 140 G C 0.730 175.628 174.900 -0.002 0.000 0.981 140 G CA 0.574 45.672 45.100 -0.003 0.000 0.665 140 G HN 0.897 nan 8.290 nan 0.000 0.528 141 L N 1.094 122.316 121.223 -0.001 0.000 2.179 141 L HA 0.473 4.813 4.340 -0.000 0.000 0.208 141 L C 1.403 178.275 176.870 0.003 0.000 1.096 141 L CA 2.394 57.234 54.840 -0.000 0.000 0.779 141 L CB -0.045 42.013 42.059 -0.002 0.000 0.922 141 L HN 0.988 nan 8.230 nan 0.000 0.443 142 S N -3.282 112.420 115.700 0.004 0.000 2.638 142 S HA 0.386 4.856 4.470 -0.000 0.000 0.274 142 S C 0.003 174.605 174.600 0.005 0.000 1.157 142 S CA -0.523 57.682 58.200 0.008 0.000 0.826 142 S CB 0.953 64.163 63.200 0.017 0.000 1.139 142 S HN 0.107 nan 8.310 nan 0.000 0.474 143 D N 0.310 120.712 120.400 0.004 0.000 2.201 143 D HA 0.297 4.937 4.640 -0.000 0.000 0.209 143 D C 0.506 176.809 176.300 0.004 0.000 0.961 143 D CA 0.996 54.993 54.000 -0.005 0.000 0.861 143 D CB 0.020 40.808 40.800 -0.021 0.000 0.997 143 D HN 0.427 nan 8.370 nan 0.000 0.486 144 L N 0.175 121.410 121.223 0.020 0.000 2.303 144 L HA 0.544 4.884 4.340 -0.000 0.000 0.256 144 L C -0.480 176.415 176.870 0.041 0.000 1.034 144 L CA -1.191 53.670 54.840 0.036 0.000 0.832 144 L CB 2.710 44.808 42.059 0.065 0.000 1.403 144 L HN -0.138 nan 8.230 nan 0.000 0.419 145 I N -1.696 118.897 120.570 0.037 0.000 2.828 145 I HA 0.729 4.899 4.170 -0.000 0.000 0.302 145 I C -1.314 174.813 176.117 0.017 0.000 1.101 145 I CA -0.983 60.337 61.300 0.033 0.000 1.031 145 I CB 2.407 40.422 38.000 0.026 0.000 1.231 145 I HN 0.178 nan 8.210 nan 0.000 0.427 146 V N 3.405 123.335 119.914 0.026 0.000 2.376 146 V HA 0.590 4.710 4.120 -0.000 0.000 0.287 146 V C -0.992 175.149 176.094 0.078 0.000 1.015 146 V CA 0.120 62.409 62.300 -0.017 0.000 0.834 146 V CB 1.187 32.992 31.823 -0.029 0.000 1.001 146 V HN 0.879 nan 8.190 nan 0.000 0.428 147 D N 3.059 123.473 120.400 0.025 0.000 2.639 147 D HA 0.480 5.120 4.640 -0.000 0.000 0.271 147 D C -0.894 175.406 176.300 0.000 0.000 1.254 147 D CA -0.505 53.573 54.000 0.131 0.000 0.810 147 D CB 2.022 42.888 40.800 0.109 0.000 1.351 147 D HN 0.326 nan 8.370 nan 0.000 0.427 148 I N 0.740 121.352 120.570 0.070 0.000 2.472 148 I HA 0.324 4.493 4.170 -0.000 0.000 0.290 148 I C 0.537 176.656 176.117 0.003 0.000 1.016 148 I CA 0.018 61.310 61.300 -0.014 0.000 1.348 148 I CB 1.637 39.668 38.000 0.053 0.000 1.417 148 I HN 0.133 nan 8.210 nan 0.000 0.521 149 T N 4.052 118.589 114.554 -0.028 0.000 2.893 149 T HA 0.289 4.638 4.350 -0.000 0.000 0.293 149 T C 0.129 174.826 174.700 -0.006 0.000 1.027 149 T CA -0.390 61.702 62.100 -0.012 0.000 0.988 149 T CB 1.841 70.694 68.868 -0.024 0.000 1.043 149 T HN 0.832 nan 8.240 nan 0.000 0.461 150 E N 1.415 121.619 120.200 0.007 0.000 2.538 150 E HA 0.068 4.418 4.350 -0.000 0.000 0.188 150 E C 1.681 178.286 176.600 0.008 0.000 1.014 150 E CA 0.720 57.127 56.400 0.011 0.000 1.140 150 E CB 0.134 29.847 29.700 0.021 0.000 1.262 150 E HN 0.719 nan 8.360 nan 0.000 0.488 151 T N -2.964 111.596 114.554 0.010 0.000 3.035 151 T HA 0.276 4.626 4.350 -0.000 0.000 0.259 151 T C 1.503 176.206 174.700 0.005 0.000 1.078 151 T CA 0.821 62.925 62.100 0.008 0.000 1.132 151 T CB 0.613 69.487 68.868 0.009 0.000 0.900 151 T HN 0.477 nan 8.240 nan 0.000 0.480 152 G N 0.878 109.680 108.800 0.004 0.000 2.175 152 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.244 152 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.244 152 G C 1.112 176.014 174.900 0.003 0.000 0.982 152 G CA 0.660 45.761 45.100 0.001 0.000 0.641 152 G HN 0.880 nan 8.290 nan 0.000 0.527 153 R N -0.019 120.485 120.500 0.006 0.000 2.066 153 R HA 0.156 4.496 4.340 -0.000 0.000 0.232 153 R C 2.622 178.926 176.300 0.007 0.000 1.131 153 R CA 2.667 58.771 56.100 0.006 0.000 0.955 153 R CB -1.771 nan 30.300 nan 0.000 0.851 153 R HN 0.668 nan 8.270 nan 0.000 0.432 154 T N 1.594 116.153 114.554 0.009 0.000 2.720 154 T HA -0.070 4.280 4.350 -0.000 0.000 0.268 154 T C 2.092 176.797 174.700 0.008 0.000 1.037 154 T CA 1.525 63.631 62.100 0.010 0.000 1.144 154 T CB -0.275 68.601 68.868 0.014 0.000 0.864 154 T HN 0.349 nan 8.240 nan 0.000 0.444 155 L N 0.406 121.633 121.223 0.006 0.000 2.005 155 L HA -0.044 4.295 4.340 -0.000 0.000 0.207 155 L C 2.765 179.637 176.870 0.004 0.000 1.072 155 L CA 1.377 56.219 54.840 0.004 0.000 0.744 155 L CB -0.534 41.525 42.059 0.001 0.000 0.895 155 L HN 0.151 nan 8.230 nan 0.000 0.433 156 K N 0.580 120.982 120.400 0.004 0.000 2.044 156 K HA -0.222 4.098 4.320 -0.000 0.000 0.210 156 K C 1.801 178.403 176.600 0.004 0.000 1.049 156 K CA 1.793 58.082 56.287 0.004 0.000 0.927 156 K CB 0.005 32.508 32.500 0.004 0.000 0.713 156 K HN 0.348 nan 8.250 nan 0.000 0.443 157 E N -0.195 120.008 120.200 0.004 0.000 2.482 157 E HA -0.044 4.306 4.350 -0.000 0.000 0.196 157 E C 0.609 177.212 176.600 0.004 0.000 1.047 157 E CA 0.207 56.610 56.400 0.004 0.000 0.869 157 E CB 0.184 29.886 29.700 0.005 0.000 0.836 157 E HN 0.268 nan 8.360 nan 0.000 0.520 158 N N 0.835 119.537 118.700 0.004 0.000 2.234 158 N HA 0.084 4.824 4.740 -0.000 0.000 0.227 158 N C -0.705 174.807 175.510 0.003 0.000 1.151 158 N CA 0.031 53.083 53.050 0.004 0.000 0.865 158 N CB 0.449 38.939 38.487 0.004 0.000 1.066 158 N HN 0.159 nan 8.380 nan 0.000 0.515 159 N N 0.726 119.428 118.700 0.003 0.000 2.740 159 N HA -0.172 4.568 4.740 -0.000 0.000 0.248 159 N C -1.079 174.433 175.510 0.004 0.000 1.062 159 N CA 0.303 53.355 53.050 0.003 0.000 0.704 159 N CB -1.052 37.436 38.487 0.002 0.000 0.968 159 N HN 0.255 nan 8.380 nan 0.000 0.547 160 L N 0.986 122.212 121.223 0.004 0.000 2.329 160 L HA 0.429 4.768 4.340 -0.000 0.000 0.279 160 L C 0.492 177.365 176.870 0.004 0.000 1.014 160 L CA -0.663 54.180 54.840 0.005 0.000 0.814 160 L CB 1.537 43.598 42.059 0.005 0.000 1.257 160 L HN 0.157 nan 8.230 nan 0.000 0.424 161 E N 2.815 123.019 120.200 0.006 0.000 2.244 161 E HA 0.574 4.924 4.350 -0.000 0.000 0.266 161 E C -0.919 175.685 176.600 0.006 0.000 0.914 161 E CA -0.930 55.474 56.400 0.006 0.000 0.794 161 E CB 2.391 32.096 29.700 0.009 0.000 1.210 161 E HN 0.409 nan 8.360 nan 0.000 0.414 162 I N 2.809 123.380 120.570 0.002 0.000 2.471 162 I HA -0.019 4.151 4.170 -0.000 0.000 0.286 162 I C 0.716 176.840 176.117 0.012 0.000 1.079 162 I CA -0.057 61.241 61.300 -0.003 0.000 1.398 162 I CB 0.503 38.495 38.000 -0.013 0.000 1.403 162 I HN 0.572 nan 8.210 nan 0.000 0.530 163 L N 4.432 125.669 121.223 0.024 0.000 2.556 163 L HA 0.302 4.642 4.340 -0.000 0.000 0.226 163 L C -0.076 176.836 176.870 0.070 0.000 1.089 163 L CA 0.394 55.269 54.840 0.059 0.000 0.864 163 L CB 0.085 42.201 42.059 0.095 0.000 1.067 163 L HN 0.611 nan 8.230 nan 0.000 0.477 164 D N -0.527 119.890 120.400 0.028 0.000 2.747 164 D HA 0.110 4.750 4.640 -0.000 0.000 0.218 164 D C -1.230 175.038 176.300 -0.054 0.000 1.230 164 D CA -0.393 53.622 54.000 0.025 0.000 0.774 164 D CB 1.594 42.456 40.800 0.104 0.000 1.667 164 D HN -0.170 nan 8.370 nan 0.000 0.499 165 E N 3.733 123.910 120.200 -0.039 0.000 2.130 165 E HA 0.269 4.618 4.350 -0.000 0.000 0.284 165 E C 0.899 177.443 176.600 -0.094 0.000 1.018 165 E CA -0.260 56.091 56.400 -0.083 0.000 0.817 165 E CB 1.555 31.229 29.700 -0.043 0.000 1.078 165 E HN 0.506 nan 8.360 nan 0.000 0.396 166 I N 2.592 123.027 120.570 -0.225 0.000 2.339 166 I HA -0.042 4.128 4.170 -0.000 0.000 0.245 166 I C 0.484 176.571 176.117 -0.051 0.000 1.096 166 I CA 0.895 62.078 61.300 -0.195 0.000 1.408 166 I CB 0.178 37.916 38.000 -0.437 0.000 1.092 166 I HN 0.375 nan 8.210 nan 0.000 0.423 167 F N -2.328 117.575 119.950 -0.079 0.000 2.703 167 F HA 0.572 5.099 4.527 -0.000 0.000 0.308 167 F C -1.122 174.632 175.800 -0.077 0.000 1.126 167 F CA -1.509 56.449 58.000 -0.071 0.000 0.959 167 F CB 0.201 39.154 39.000 -0.078 0.000 1.297 167 F HN -0.475 nan 8.300 nan 0.000 0.441 168 V N 2.998 123.035 119.914 0.204 0.000 2.649 168 V HA 0.354 4.474 4.120 -0.000 0.000 0.292 168 V C 0.208 176.413 176.094 0.184 0.000 1.055 168 V CA -0.395 61.973 62.300 0.113 0.000 1.023 168 V CB 1.451 33.305 31.823 0.052 0.000 0.992 168 V HN 0.655 nan 8.190 nan 0.000 0.480 169 I N 5.456 126.103 120.570 0.128 0.000 2.336 169 I HA 0.524 4.694 4.170 -0.000 0.000 0.292 169 I C 0.335 176.493 176.117 0.068 0.000 0.991 169 I CA -0.128 61.249 61.300 0.128 0.000 1.227 169 I CB 0.988 39.056 38.000 0.113 0.000 1.366 169 I HN 0.531 nan 8.210 nan 0.000 0.466 170 R N 2.849 123.378 120.500 0.048 0.000 2.867 170 R HA 0.526 4.866 4.340 -0.000 0.000 0.268 170 R C -0.930 175.456 176.300 0.144 0.000 1.014 170 R CA -0.893 55.223 56.100 0.028 0.000 0.946 170 R CB 2.337 32.530 30.300 -0.177 0.000 1.208 170 R HN 0.430 nan 8.270 nan 0.000 0.477 171 T N 2.493 117.158 114.554 0.184 0.000 2.738 171 T HA 0.178 4.527 4.350 -0.000 0.000 0.294 171 T C -0.258 174.614 174.700 0.287 0.000 0.914 171 T CA -0.133 62.124 62.100 0.263 0.000 1.052 171 T CB -0.266 68.764 68.868 0.271 0.000 0.897 171 T HN 0.274 nan 8.240 nan 0.000 0.522 172 H N 1.608 120.747 119.070 0.116 0.000 2.525 172 H HA 0.289 4.845 4.556 -0.000 0.000 0.339 172 H C -0.034 175.288 175.328 -0.010 0.000 1.109 172 H CA -0.695 55.402 56.048 0.082 0.000 1.352 172 H CB 1.170 30.913 29.762 -0.032 0.000 1.461 172 H HN 0.262 nan 8.280 nan 0.000 0.533 173 V N 4.685 124.566 119.914 -0.054 0.000 2.461 173 V HA 0.113 4.233 4.120 -0.000 0.000 0.275 173 V C 0.432 176.323 176.094 -0.339 0.000 1.047 173 V CA -0.419 61.652 62.300 -0.381 0.000 0.955 173 V CB 0.959 32.383 31.823 -0.666 0.000 0.988 173 V HN 0.502 nan 8.190 nan 0.000 0.471 174 V N 3.507 123.224 119.914 -0.327 0.000 2.769 174 V HA 0.878 4.998 4.120 -0.000 0.000 0.312 174 V C -0.607 175.354 176.094 -0.221 0.000 1.061 174 V CA -0.747 61.417 62.300 -0.227 0.000 0.931 174 V CB 1.960 33.692 31.823 -0.151 0.000 1.010 174 V HN 0.450 nan 8.190 nan 0.000 0.433 175 V N 2.350 122.160 119.914 -0.173 0.000 2.709 175 V HA 0.471 4.590 4.120 -0.000 0.000 0.308 175 V C -0.195 175.854 176.094 -0.075 0.000 1.062 175 V CA -0.626 61.605 62.300 -0.116 0.000 0.901 175 V CB 1.874 33.630 31.823 -0.112 0.000 1.003 175 V HN 1.036 nan 8.190 nan 0.000 0.425 176 N N 5.625 124.308 118.700 -0.027 0.000 2.452 176 N HA 0.164 4.904 4.740 -0.000 0.000 0.266 176 N C -1.728 173.795 175.510 0.021 0.000 1.209 176 N CA -1.478 51.566 53.050 -0.011 0.000 0.929 176 N CB 1.659 40.152 38.487 0.010 0.000 1.063 176 N HN 0.263 nan 8.380 nan 0.000 0.472 177 P HA -0.147 nan 4.420 nan 0.000 0.216 177 P C 1.311 178.662 177.300 0.086 0.000 1.150 177 P CA 0.776 63.902 63.100 0.044 0.000 0.837 177 P CB 0.311 32.013 31.700 0.004 0.000 0.786 178 V N -0.204 119.739 119.914 0.049 0.000 2.255 178 V HA -0.254 3.866 4.120 -0.000 0.000 0.247 178 V C 2.355 178.490 176.094 0.068 0.000 1.051 178 V CA 2.494 64.826 62.300 0.054 0.000 1.018 178 V CB -1.593 30.256 31.823 0.043 0.000 0.641 178 V HN 0.152 nan 8.190 nan 0.000 0.445 179 S N -1.340 114.403 115.700 0.072 0.000 2.383 179 S HA -0.258 4.212 4.470 -0.000 0.000 0.229 179 S C 1.848 176.506 174.600 0.097 0.000 1.030 179 S CA 1.861 60.105 58.200 0.073 0.000 1.002 179 S CB -0.553 62.688 63.200 0.068 0.000 0.829 179 S HN 0.685 nan 8.310 nan 0.000 0.467 180 Y N 2.021 122.320 120.300 -0.002 0.000 2.333 180 Y HA -0.082 4.468 4.550 -0.000 0.000 0.290 180 Y C 2.422 178.326 175.900 0.007 0.000 1.144 180 Y CA 1.148 59.249 58.100 0.002 0.000 1.228 180 Y CB 0.068 38.525 38.460 -0.006 0.000 0.985 180 Y HN 0.099 nan 8.280 nan 0.000 0.542 181 R N -1.072 119.449 120.500 0.034 0.000 2.057 181 R HA -0.075 4.265 4.340 -0.000 0.000 0.224 181 R C 2.301 178.574 176.300 -0.046 0.000 1.136 181 R CA 1.833 57.921 56.100 -0.020 0.000 0.968 181 R CB -0.678 29.640 30.300 0.031 0.000 0.863 181 R HN 0.384 nan 8.270 nan 0.000 0.433 182 T N -1.295 113.252 114.554 -0.013 0.000 3.067 182 T HA 0.070 4.420 4.350 -0.000 0.000 0.261 182 T C 1.030 175.717 174.700 -0.022 0.000 1.110 182 T CA 0.625 62.718 62.100 -0.011 0.000 1.113 182 T CB 0.155 69.030 68.868 0.012 0.000 0.917 182 T HN 0.079 nan 8.240 nan 0.000 0.499 183 K N 0.203 120.583 120.400 -0.032 0.000 3.123 183 K HA 0.386 4.706 4.320 -0.000 0.000 0.209 183 K C 1.301 177.861 176.600 -0.067 0.000 1.132 183 K CA -0.670 55.599 56.287 -0.030 0.000 0.992 183 K CB 0.601 33.100 32.500 -0.002 0.000 0.773 183 K HN -0.134 nan 8.250 nan 0.000 0.458 184 R N 1.774 122.188 120.500 -0.143 0.000 2.136 184 R HA -0.255 4.085 4.340 -0.000 0.000 0.242 184 R C 2.193 178.407 176.300 -0.142 0.000 1.131 184 R CA 2.672 58.616 56.100 -0.259 0.000 0.937 184 R CB -0.358 29.765 30.300 -0.295 0.000 0.863 184 R HN 0.562 nan 8.270 nan 0.000 0.435 185 E N 0.868 121.019 120.200 -0.080 0.000 2.058 185 E HA -0.220 4.130 4.350 -0.000 0.000 0.194 185 E C 1.887 178.492 176.600 0.009 0.000 0.997 185 E CA 1.679 58.060 56.400 -0.032 0.000 0.801 185 E CB -0.642 nan 29.700 nan 0.000 0.746 185 E HN 0.691 nan 8.360 nan 0.000 0.450 186 E N -0.343 119.865 120.200 0.014 0.000 2.072 186 E HA -0.114 4.236 4.350 -0.000 0.000 0.191 186 E C 2.279 178.933 176.600 0.091 0.000 0.985 186 E CA 1.141 57.568 56.400 0.045 0.000 0.801 186 E CB -0.054 29.661 29.700 0.024 0.000 0.750 186 E HN 0.381 nan 8.360 nan 0.000 0.452 187 V N 0.409 120.370 119.914 0.078 0.000 2.261 187 V HA -0.245 3.875 4.120 -0.000 0.000 0.246 187 V C 2.411 178.635 176.094 0.216 0.000 1.047 187 V CA 1.437 63.827 62.300 0.150 0.000 1.015 187 V CB -0.331 31.585 31.823 0.156 0.000 0.642 187 V HN 0.191 nan 8.190 nan 0.000 0.446 188 V N -0.314 119.691 119.914 0.151 0.000 2.287 188 V HA -0.278 3.842 4.120 -0.000 0.000 0.248 188 V C 2.701 178.875 176.094 0.133 0.000 1.053 188 V CA 2.398 64.790 62.300 0.154 0.000 1.027 188 V CB -0.759 31.119 31.823 0.091 0.000 0.646 188 V HN 0.631 nan 8.190 nan 0.000 0.447 189 S N -0.549 115.218 115.700 0.111 0.000 2.365 189 S HA -0.274 4.196 4.470 -0.000 0.000 0.225 189 S C 1.939 176.618 174.600 0.131 0.000 1.039 189 S CA 2.297 60.555 58.200 0.096 0.000 1.033 189 S CB -0.492 62.757 63.200 0.083 0.000 0.887 189 S HN 0.603 nan 8.310 nan 0.000 0.447 190 F N 1.783 121.764 119.950 0.052 0.000 2.102 190 F HA 0.009 4.535 4.527 -0.000 0.000 0.298 190 F C 1.876 177.736 175.800 0.101 0.000 1.105 190 F CA 1.541 59.580 58.000 0.066 0.000 1.239 190 F CB -0.317 38.725 39.000 0.070 0.000 0.991 190 F HN 0.190 nan 8.300 nan 0.000 0.474 191 L N 0.245 121.548 121.223 0.134 0.000 2.079 191 L HA -0.233 4.107 4.340 -0.000 0.000 0.210 191 L C 2.347 179.227 176.870 0.017 0.000 1.081 191 L CA 1.761 56.681 54.840 0.133 0.000 0.752 191 L CB -0.840 41.406 42.059 0.312 0.000 0.896 191 L HN 0.232 nan 8.230 nan 0.000 0.433 192 E N 0.267 120.458 120.200 -0.015 0.000 2.051 192 E HA -0.227 4.123 4.350 -0.000 0.000 0.192 192 E C 2.199 178.703 176.600 -0.160 0.000 0.991 192 E CA 1.204 57.552 56.400 -0.086 0.000 0.799 192 E CB -0.012 29.662 29.700 -0.044 0.000 0.748 192 E HN 0.427 nan 8.360 nan 0.000 0.449 193 K N 0.497 120.794 120.400 -0.172 0.000 2.063 193 K HA -0.179 4.141 4.320 -0.000 0.000 0.208 193 K C 2.175 178.616 176.600 -0.266 0.000 1.048 193 K CA 0.964 57.133 56.287 -0.196 0.000 0.928 193 K CB -0.187 32.209 32.500 -0.172 0.000 0.713 193 K HN 0.029 nan 8.250 nan 0.000 0.442 194 L N 1.653 122.640 121.223 -0.393 0.000 2.017 194 L HA -0.203 4.137 4.340 -0.000 0.000 0.208 194 L C 2.433 179.114 176.870 -0.315 0.000 1.073 194 L CA 1.762 56.397 54.840 -0.341 0.000 0.745 194 L CB -0.602 41.254 42.059 -0.338 0.000 0.894 194 L HN 0.191 nan 8.230 nan 0.000 0.432 195 Q N -0.584 118.973 119.800 -0.406 0.000 2.124 195 Q HA -0.238 4.101 4.340 -0.000 0.000 0.202 195 Q C 1.952 177.718 176.000 -0.390 0.000 0.977 195 Q CA 2.034 57.452 55.803 -0.640 0.000 0.850 195 Q CB -0.061 28.150 28.738 -0.877 0.000 0.901 195 Q HN 0.694 nan 8.270 nan 0.000 0.429 196 E N -0.631 119.409 120.200 -0.267 0.000 2.072 196 E HA -0.154 4.195 4.350 -0.000 0.000 0.191 196 E C 2.060 178.581 176.600 -0.132 0.000 0.985 196 E CA 1.391 57.686 56.400 -0.175 0.000 0.801 196 E CB 0.040 29.659 29.700 -0.136 0.000 0.750 196 E HN 0.175 nan 8.360 nan 0.000 0.452 197 V N 1.534 121.358 119.914 -0.149 0.000 2.343 197 V HA -0.253 3.867 4.120 -0.000 0.000 0.247 197 V C 2.222 178.277 176.094 -0.065 0.000 1.051 197 V CA 1.481 63.736 62.300 -0.074 0.000 1.036 197 V CB -0.387 31.406 31.823 -0.050 0.000 0.654 197 V HN 0.262 nan 8.190 nan 0.000 0.451 198 I N -0.173 120.240 120.570 -0.262 0.000 2.127 198 I HA -0.280 3.890 4.170 -0.000 0.000 0.241 198 I C 2.543 178.591 176.117 -0.114 0.000 1.075 198 I CA 2.020 63.139 61.300 -0.302 0.000 1.334 198 I CB -0.364 37.395 38.000 -0.402 0.000 1.040 198 I HN 0.427 nan 8.210 nan 0.000 0.405 199 E N 0.729 120.848 120.200 -0.135 0.000 2.007 199 E HA -0.348 4.002 4.350 -0.000 0.000 0.203 199 E C 2.326 178.922 176.600 -0.007 0.000 1.020 199 E CA 1.812 58.160 56.400 -0.086 0.000 0.845 199 E CB -0.342 29.296 29.700 -0.104 0.000 0.779 199 E HN 0.462 nan 8.360 nan 0.000 0.466 200 H N 1.093 120.124 119.070 -0.064 0.000 2.266 200 H HA -0.221 4.335 4.556 -0.000 0.000 0.286 200 H C 0.901 176.227 175.328 -0.003 0.000 1.102 200 H CA 2.103 58.132 56.048 -0.032 0.000 1.182 200 H CB -0.787 28.958 29.762 -0.027 0.000 1.345 200 H HN 0.243 nan 8.280 nan 0.000 0.485 201 D N 0.000 120.515 120.400 0.191 0.000 6.856 201 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 201 D CA 0.000 54.087 54.000 0.146 0.000 0.868 201 D CB 0.000 40.979 40.800 0.299 0.000 0.688 201 D HN 0.000 nan 8.370 nan 0.000 0.683