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 2j7v_1_A DATA FIRST_RESID 10 DATA SEQUENCE TLPPERPLTN LQQQIQQLVS RQPNLTAGLY FFNLDSGASL NVGGDQVFPA DATA SEQUENCE ASTIKFPILV AFFKAVDEGR VTLQERLTMR PDLIAPEAGT LQYQKPNSQY DATA SEQUENCE AALEVAELMI TISDNTATNM IIDRLGGAAE LNQQFQEWGL ENTVINNPLP DATA SEQUENCE DMKGTNTTSP RDLATLMLKI GQGEILSPRS RDRLLDIMRR TVTNTLLPAG DATA SEQUENCE LGKGATIAHK TGDIGIVVGD AGMVDMPNGQ RYVAAMMVKR PYNDPRGSEL DATA SEQUENCE IRQVSRMVYQ AFEKL 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 10 T HA 0.000 nan 4.350 nan 0.000 0.228 10 T C 0.000 174.729 174.700 0.048 0.000 1.109 10 T CA 0.000 62.120 62.100 0.033 0.000 1.349 10 T CB 0.000 68.882 68.868 0.023 0.000 0.612 11 L N 6.574 127.839 121.223 0.071 0.000 2.395 11 L HA 0.640 4.979 4.340 -0.002 0.000 0.269 11 L C -1.352 175.590 176.870 0.120 0.000 1.133 11 L CA -1.494 53.418 54.840 0.119 0.000 0.812 11 L CB 0.248 42.410 42.059 0.171 0.000 1.125 11 L HN 0.562 nan 8.230 nan 0.000 0.452 12 P HA 0.362 nan 4.420 nan 0.000 0.276 12 P C -2.756 174.664 177.300 0.201 0.000 1.252 12 P CA -1.332 61.837 63.100 0.116 0.000 0.802 12 P CB -0.112 31.616 31.700 0.047 0.000 1.035 13 P HA 0.193 nan 4.420 nan 0.000 0.274 13 P C -0.230 177.219 177.300 0.249 0.000 1.231 13 P CA -0.196 63.003 63.100 0.166 0.000 0.790 13 P CB 0.720 32.479 31.700 0.100 0.000 0.951 14 E N 1.319 121.695 120.200 0.294 0.000 2.529 14 E HA -0.043 4.306 4.350 -0.002 0.000 0.259 14 E C 0.646 177.365 176.600 0.198 0.000 0.966 14 E CA 0.413 57.025 56.400 0.353 0.000 0.937 14 E CB 0.289 30.158 29.700 0.281 0.000 0.923 14 E HN 0.352 nan 8.360 nan 0.000 0.468 15 R N 3.762 124.359 120.500 0.162 0.000 2.487 15 R HA 0.322 4.661 4.340 -0.002 0.000 0.288 15 R C -2.870 173.483 176.300 0.088 0.000 1.394 15 R CA -2.124 54.032 56.100 0.094 0.000 1.155 15 R CB 0.840 31.169 30.300 0.050 0.000 1.156 15 R HN 0.122 nan 8.270 nan 0.000 0.553 16 P HA -0.095 nan 4.420 nan 0.000 0.258 16 P C -0.258 177.071 177.300 0.048 0.000 1.172 16 P CA 0.321 63.471 63.100 0.083 0.000 0.762 16 P CB 0.515 32.263 31.700 0.080 0.000 0.764 17 L N 3.624 124.867 121.223 0.034 0.000 2.382 17 L HA 0.014 4.353 4.340 -0.002 0.000 0.259 17 L C 1.893 178.757 176.870 -0.009 0.000 1.291 17 L CA 0.001 54.843 54.840 0.003 0.000 1.176 17 L CB -0.850 41.197 42.059 -0.020 0.000 1.373 17 L HN 0.494 nan 8.230 nan 0.000 0.426 18 T N -2.353 112.202 114.554 0.003 0.000 2.720 18 T HA -0.186 4.163 4.350 -0.002 0.000 0.268 18 T C 1.624 176.318 174.700 -0.011 0.000 1.037 18 T CA 1.209 63.312 62.100 0.005 0.000 1.144 18 T CB -0.062 68.814 68.868 0.012 0.000 0.864 18 T HN 0.446 nan 8.240 nan 0.000 0.444 19 N N 1.262 119.950 118.700 -0.021 0.000 2.106 19 N HA 0.016 4.755 4.740 -0.002 0.000 0.188 19 N C 1.825 177.306 175.510 -0.048 0.000 1.029 19 N CA 1.001 54.033 53.050 -0.030 0.000 0.848 19 N CB -0.566 37.902 38.487 -0.031 0.000 1.007 19 N HN 0.277 nan 8.380 nan 0.000 0.423 20 L N 1.950 123.131 121.223 -0.069 0.000 2.083 20 L HA -0.109 4.230 4.340 -0.002 0.000 0.209 20 L C 2.371 179.182 176.870 -0.097 0.000 1.083 20 L CA 1.578 56.354 54.840 -0.107 0.000 0.752 20 L CB -0.814 41.148 42.059 -0.163 0.000 0.899 20 L HN 0.170 nan 8.230 nan 0.000 0.433 21 Q N -0.957 118.802 119.800 -0.067 0.000 2.061 21 Q HA -0.311 4.028 4.340 -0.002 0.000 0.204 21 Q C 2.345 178.333 176.000 -0.021 0.000 0.984 21 Q CA 2.289 58.070 55.803 -0.036 0.000 0.846 21 Q CB -0.205 28.533 28.738 -0.001 0.000 0.902 21 Q HN 0.680 nan 8.270 nan 0.000 0.421 22 Q N -0.217 119.572 119.800 -0.018 0.000 2.096 22 Q HA -0.258 4.081 4.340 -0.002 0.000 0.204 22 Q C 2.051 178.038 176.000 -0.021 0.000 0.982 22 Q CA 1.775 57.571 55.803 -0.012 0.000 0.850 22 Q CB 0.039 28.771 28.738 -0.010 0.000 0.901 22 Q HN 0.491 nan 8.270 nan 0.000 0.422 23 Q N -0.027 119.751 119.800 -0.037 0.000 2.050 23 Q HA -0.166 4.173 4.340 -0.002 0.000 0.202 23 Q C 2.159 178.133 176.000 -0.044 0.000 0.980 23 Q CA 1.557 57.334 55.803 -0.043 0.000 0.840 23 Q CB -0.089 28.611 28.738 -0.062 0.000 0.898 23 Q HN 0.481 nan 8.270 nan 0.000 0.424 24 I N 0.432 120.969 120.570 -0.056 0.000 2.226 24 I HA -0.296 3.873 4.170 -0.002 0.000 0.245 24 I C 2.594 178.704 176.117 -0.012 0.000 1.100 24 I CA 1.038 62.308 61.300 -0.049 0.000 1.374 24 I CB -0.232 37.724 38.000 -0.074 0.000 1.057 24 I HN 0.234 nan 8.210 nan 0.000 0.413 25 Q N 1.367 121.167 119.800 -0.001 0.000 2.045 25 Q HA -0.280 4.059 4.340 -0.002 0.000 0.206 25 Q C 2.085 178.093 176.000 0.012 0.000 0.991 25 Q CA 2.007 57.820 55.803 0.017 0.000 0.851 25 Q CB -0.359 28.391 28.738 0.020 0.000 0.911 25 Q HN 0.479 nan 8.270 nan 0.000 0.418 26 Q N -0.570 119.231 119.800 0.002 0.000 2.061 26 Q HA -0.168 4.171 4.340 -0.002 0.000 0.204 26 Q C 2.119 178.120 176.000 0.001 0.000 0.984 26 Q CA 1.572 57.376 55.803 0.001 0.000 0.846 26 Q CB -0.350 28.385 28.738 -0.006 0.000 0.902 26 Q HN 0.421 nan 8.270 nan 0.000 0.421 27 L N 0.607 121.826 121.223 -0.006 0.000 2.012 27 L HA -0.151 4.188 4.340 -0.002 0.000 0.210 27 L C 2.191 179.064 176.870 0.006 0.000 1.073 27 L CA 1.660 56.496 54.840 -0.006 0.000 0.748 27 L CB -0.490 41.558 42.059 -0.018 0.000 0.891 27 L HN 0.226 nan 8.230 nan 0.000 0.431 28 V N -2.897 117.026 119.914 0.015 0.000 3.217 28 V HA -0.004 4.115 4.120 -0.002 0.000 0.264 28 V C 2.015 178.130 176.094 0.035 0.000 1.135 28 V CA 1.298 63.615 62.300 0.030 0.000 1.142 28 V CB -1.099 30.751 31.823 0.045 0.000 0.754 28 V HN 0.657 nan 8.190 nan 0.000 0.484 29 S N 1.214 116.931 115.700 0.028 0.000 2.524 29 S HA 0.092 4.561 4.470 -0.002 0.000 0.215 29 S C 1.839 176.452 174.600 0.021 0.000 0.986 29 S CA 0.190 58.408 58.200 0.029 0.000 0.911 29 S CB -0.296 62.921 63.200 0.028 0.000 0.805 29 S HN 0.810 nan 8.310 nan 0.000 0.501 30 R N 0.501 121.011 120.500 0.016 0.000 2.317 30 R HA 0.285 4.624 4.340 -0.002 0.000 0.208 30 R C -0.576 175.732 176.300 0.013 0.000 0.914 30 R CA -0.181 55.926 56.100 0.012 0.000 1.060 30 R CB -0.174 30.130 30.300 0.007 0.000 1.015 30 R HN 0.306 nan 8.270 nan 0.000 0.498 31 Q N 2.213 122.023 119.800 0.017 0.000 2.293 31 Q HA 0.403 4.742 4.340 -0.002 0.000 0.261 31 Q C -2.440 173.573 176.000 0.022 0.000 0.960 31 Q CA -2.422 53.391 55.803 0.018 0.000 0.882 31 Q CB 1.983 30.732 28.738 0.018 0.000 1.275 31 Q HN 0.108 nan 8.270 nan 0.000 0.445 32 P HA 0.115 nan 4.420 nan 0.000 0.278 32 P C -0.840 176.476 177.300 0.027 0.000 1.238 32 P CA -0.152 62.962 63.100 0.022 0.000 0.794 32 P CB 0.652 32.364 31.700 0.019 0.000 0.955 33 N N -1.086 117.632 118.700 0.030 0.000 2.800 33 N HA -0.155 4.584 4.740 -0.002 0.000 0.250 33 N C -0.659 174.877 175.510 0.043 0.000 1.078 33 N CA 0.268 53.339 53.050 0.035 0.000 0.804 33 N CB -1.421 37.086 38.487 0.034 0.000 1.135 33 N HN 0.385 nan 8.380 nan 0.000 0.565 34 L N 0.620 121.871 121.223 0.046 0.000 2.322 34 L HA 0.515 4.854 4.340 -0.002 0.000 0.281 34 L C -0.027 176.888 176.870 0.076 0.000 1.014 34 L CA -0.450 54.425 54.840 0.060 0.000 0.815 34 L CB 1.891 43.980 42.059 0.050 0.000 1.247 34 L HN -0.057 nan 8.230 nan 0.000 0.421 35 T N 2.289 116.910 114.554 0.112 0.000 2.815 35 T HA 0.648 4.997 4.350 -0.002 0.000 0.289 35 T C -0.228 174.624 174.700 0.254 0.000 1.000 35 T CA -0.466 61.724 62.100 0.149 0.000 0.958 35 T CB 1.678 70.618 68.868 0.120 0.000 0.944 35 T HN 0.654 nan 8.240 nan 0.000 0.442 36 A N 2.460 125.410 122.820 0.218 0.000 2.337 36 A HA 0.987 5.306 4.320 -0.002 0.000 0.331 36 A C 0.211 177.965 177.584 0.285 0.000 1.137 36 A CA -0.819 51.335 52.037 0.195 0.000 0.807 36 A CB 1.400 20.457 19.000 0.096 0.000 1.250 36 A HN 0.975 nan 8.150 nan 0.000 0.468 37 G N -0.135 108.746 108.800 0.136 0.000 2.638 37 G HA2 0.718 4.677 3.960 -0.002 0.000 0.302 37 G HA3 0.718 4.677 3.960 -0.002 0.000 0.302 37 G C -1.245 173.663 174.900 0.014 0.000 1.365 37 G CA -0.408 44.786 45.100 0.157 0.000 0.987 37 G HN 1.641 nan 8.290 nan 0.000 0.495 38 L N -0.552 120.748 121.223 0.130 0.000 2.506 38 L HA 0.848 5.187 4.340 -0.002 0.000 0.257 38 L C -1.722 175.314 176.870 0.277 0.000 0.964 38 L CA -1.366 53.573 54.840 0.165 0.000 0.836 38 L CB 2.079 44.297 42.059 0.264 0.000 1.384 38 L HN 0.522 nan 8.230 nan 0.000 0.410 39 Y N 1.902 122.256 120.300 0.090 0.000 2.386 39 Y HA 0.815 5.364 4.550 -0.002 0.000 0.334 39 Y C -1.975 173.975 175.900 0.083 0.000 1.002 39 Y CA -1.079 57.106 58.100 0.142 0.000 1.068 39 Y CB 1.748 40.255 38.460 0.079 0.000 1.203 39 Y HN 0.588 nan 8.280 nan 0.000 0.443 40 F N 6.441 126.085 119.950 -0.511 0.000 2.563 40 F HA 0.619 5.146 4.527 -0.001 0.000 0.316 40 F C -1.339 174.267 175.800 -0.324 0.000 1.076 40 F CA -1.094 56.765 58.000 -0.235 0.000 0.921 40 F CB 2.031 40.992 39.000 -0.065 0.000 1.209 40 F HN 0.388 nan 8.300 nan 0.000 0.462 41 F N 3.411 123.371 119.950 0.018 0.000 2.607 41 F HA 0.353 4.880 4.527 -0.001 0.000 0.322 41 F C -1.163 174.686 175.800 0.081 0.000 1.176 41 F CA -0.741 57.268 58.000 0.015 0.000 0.977 41 F CB 1.079 40.123 39.000 0.073 0.000 1.242 41 F HN 0.415 nan 8.300 nan 0.000 0.465 42 N N 6.036 124.291 118.700 -0.743 0.000 2.419 42 N HA 0.166 4.905 4.740 -0.002 0.000 0.264 42 N C 0.437 175.386 175.510 -0.935 0.000 1.031 42 N CA -0.119 52.453 53.050 -0.796 0.000 0.951 42 N CB 1.412 39.195 38.487 -1.174 0.000 1.101 42 N HN 0.829 nan 8.380 nan 0.000 0.488 43 L N 3.012 123.948 121.223 -0.478 0.000 2.376 43 L HA -0.024 4.315 4.340 -0.002 0.000 0.219 43 L C 1.737 178.479 176.870 -0.212 0.000 1.133 43 L CA 1.091 55.784 54.840 -0.246 0.000 0.816 43 L CB -0.103 41.952 42.059 -0.007 0.000 0.933 43 L HN 0.571 nan 8.230 nan 0.000 0.449 44 D N -1.568 118.672 120.400 -0.268 0.000 2.290 44 D HA -0.025 4.614 4.640 -0.002 0.000 0.224 44 D C 2.129 178.307 176.300 -0.203 0.000 0.967 44 D CA 1.538 55.422 54.000 -0.192 0.000 0.893 44 D CB 0.192 40.883 40.800 -0.181 0.000 1.037 44 D HN 0.360 nan 8.370 nan 0.000 0.477 45 S N -0.525 115.000 115.700 -0.292 0.000 2.501 45 S HA 0.221 4.690 4.470 -0.002 0.000 0.220 45 S C 1.845 176.314 174.600 -0.218 0.000 0.997 45 S CA 0.856 58.917 58.200 -0.231 0.000 0.919 45 S CB 0.581 63.629 63.200 -0.254 0.000 0.778 45 S HN 0.313 nan 8.310 nan 0.000 0.523 46 G N 1.404 109.989 108.800 -0.359 0.000 2.189 46 G HA2 -0.214 3.745 3.960 -0.002 0.000 0.267 46 G HA3 -0.214 3.745 3.960 -0.002 0.000 0.267 46 G C 0.335 175.084 174.900 -0.251 0.000 0.975 46 G CA 0.118 45.025 45.100 -0.323 0.000 0.644 46 G HN 1.382 nan 8.290 nan 0.000 0.537 47 A N 0.126 122.774 122.820 -0.286 0.000 2.546 47 A HA 0.610 4.929 4.320 -0.002 0.000 0.243 47 A C 0.863 178.428 177.584 -0.031 0.000 1.063 47 A CA 1.335 53.312 52.037 -0.101 0.000 0.757 47 A CB 0.232 19.203 19.000 -0.049 0.000 0.991 47 A HN 2.093 nan 8.150 nan 0.000 0.503 48 S N 1.917 117.677 115.700 0.101 0.000 2.599 48 S HA 0.823 5.292 4.470 -0.002 0.000 0.287 48 S C -0.929 173.718 174.600 0.079 0.000 1.105 48 S CA -0.777 57.508 58.200 0.142 0.000 0.899 48 S CB 1.283 64.653 63.200 0.285 0.000 1.100 48 S HN 0.666 nan 8.310 nan 0.000 0.482 49 L N 2.208 123.445 121.223 0.023 0.000 2.438 49 L HA 0.597 4.936 4.340 -0.002 0.000 0.270 49 L C -1.003 175.924 176.870 0.095 0.000 0.972 49 L CA -0.607 54.252 54.840 0.032 0.000 0.831 49 L CB 2.102 44.133 42.059 -0.047 0.000 1.273 49 L HN 0.791 nan 8.230 nan 0.000 0.405 50 N N 3.001 121.805 118.700 0.174 0.000 2.609 50 N HA 0.344 5.083 4.740 -0.002 0.000 0.268 50 N C -1.760 173.867 175.510 0.195 0.000 1.106 50 N CA -0.211 53.010 53.050 0.284 0.000 0.823 50 N CB 1.940 40.657 38.487 0.385 0.000 1.263 50 N HN 0.239 nan 8.380 nan 0.000 0.533 51 V N 2.273 122.298 119.914 0.185 0.000 2.284 51 V HA 0.509 4.628 4.120 -0.002 0.000 0.274 51 V C 1.233 177.425 176.094 0.164 0.000 1.023 51 V CA -0.132 62.252 62.300 0.140 0.000 0.808 51 V CB 0.776 32.662 31.823 0.105 0.000 1.035 51 V HN 0.826 nan 8.190 nan 0.000 0.445 52 G N 3.859 112.756 108.800 0.161 0.000 2.179 52 G HA2 -0.254 3.705 3.960 -0.002 0.000 0.257 52 G HA3 -0.254 3.705 3.960 -0.002 0.000 0.257 52 G C 1.053 176.096 174.900 0.238 0.000 1.010 52 G CA 0.579 45.792 45.100 0.189 0.000 0.736 52 G HN 1.123 nan 8.290 nan 0.000 0.513 53 G N -0.300 108.631 108.800 0.218 0.000 2.470 53 G HA2 -0.005 3.954 3.960 -0.002 0.000 0.220 53 G HA3 -0.005 3.954 3.960 -0.002 0.000 0.220 53 G C 1.120 176.115 174.900 0.157 0.000 1.121 53 G CA 1.355 46.587 45.100 0.219 0.000 0.766 53 G HN 0.519 nan 8.290 nan 0.000 0.553 54 D N 0.066 120.543 120.400 0.129 0.000 2.349 54 D HA 0.041 4.680 4.640 -0.002 0.000 0.215 54 D C 1.061 177.423 176.300 0.103 0.000 1.016 54 D CA 0.185 54.232 54.000 0.079 0.000 0.870 54 D CB 0.296 41.123 40.800 0.045 0.000 0.917 54 D HN 0.400 nan 8.370 nan 0.000 0.524 55 Q N 0.704 120.602 119.800 0.163 0.000 2.340 55 Q HA 0.250 4.589 4.340 -0.002 0.000 0.249 55 Q C -0.147 175.929 176.000 0.128 0.000 0.957 55 Q CA -0.240 55.617 55.803 0.091 0.000 0.882 55 Q CB 2.429 31.185 28.738 0.030 0.000 1.235 55 Q HN -0.081 nan 8.270 nan 0.000 0.439 56 V N 3.155 123.050 119.914 -0.032 0.000 2.498 56 V HA 0.409 4.528 4.120 -0.002 0.000 0.279 56 V C -1.231 174.774 176.094 -0.148 0.000 1.048 56 V CA 0.021 62.329 62.300 0.013 0.000 0.967 56 V CB 0.085 31.905 31.823 -0.005 0.000 0.988 56 V HN 0.549 nan 8.190 nan 0.000 0.473 57 F N 5.453 125.417 119.950 0.024 0.000 2.588 57 F HA 0.605 5.131 4.527 -0.002 0.000 0.314 57 F C -2.192 173.623 175.800 0.025 0.000 1.069 57 F CA -2.400 55.616 58.000 0.026 0.000 0.931 57 F CB 2.072 41.090 39.000 0.029 0.000 1.260 57 F HN 0.350 nan 8.300 nan 0.000 0.465 58 P HA 0.020 nan 4.420 nan 0.000 0.261 58 P C -0.176 177.215 177.300 0.150 0.000 1.183 58 P CA 0.507 63.694 63.100 0.145 0.000 0.761 58 P CB 0.745 32.519 31.700 0.123 0.000 0.785 59 A N 4.579 127.462 122.820 0.104 0.000 1.929 59 A HA 0.244 4.563 4.320 -0.002 0.000 0.216 59 A C 1.234 178.853 177.584 0.058 0.000 1.176 59 A CA 1.581 53.664 52.037 0.077 0.000 0.628 59 A CB -1.178 17.855 19.000 0.056 0.000 0.816 59 A HN 0.719 nan 8.150 nan 0.000 0.444 60 A N -1.740 121.115 122.820 0.058 0.000 5.821 60 A HA -0.226 4.093 4.320 -0.002 0.000 0.282 60 A C 1.379 178.985 177.584 0.038 0.000 2.032 60 A CA 1.231 53.295 52.037 0.045 0.000 0.715 60 A CB -1.843 17.179 19.000 0.036 0.000 1.178 60 A HN 0.999 nan 8.150 nan 0.000 0.370 61 S N 0.358 116.076 115.700 0.029 0.000 2.607 61 S HA 0.069 4.538 4.470 -0.002 0.000 0.224 61 S C 1.856 176.478 174.600 0.037 0.000 0.969 61 S CA 1.614 59.830 58.200 0.027 0.000 0.927 61 S CB -0.699 62.509 63.200 0.013 0.000 0.772 61 S HN 1.601 nan 8.310 nan 0.000 0.533 62 T N 0.234 114.813 114.554 0.041 0.000 2.881 62 T HA -0.028 4.321 4.350 -0.002 0.000 0.270 62 T C 1.606 176.352 174.700 0.076 0.000 1.068 62 T CA 0.621 62.759 62.100 0.063 0.000 1.131 62 T CB -0.515 68.384 68.868 0.051 0.000 0.871 62 T HN 0.317 nan 8.240 nan 0.000 0.479 63 I N 1.184 121.779 120.570 0.042 0.000 2.567 63 I HA -0.056 4.113 4.170 -0.002 0.000 0.257 63 I C 2.216 178.354 176.117 0.036 0.000 1.184 63 I CA 1.237 62.542 61.300 0.010 0.000 1.451 63 I CB -0.214 37.806 38.000 0.032 0.000 1.089 63 I HN 0.176 nan 8.210 nan 0.000 0.441 64 K N -0.586 119.857 120.400 0.072 0.000 2.283 64 K HA -0.176 4.143 4.320 -0.002 0.000 0.202 64 K C 1.923 178.615 176.600 0.153 0.000 1.048 64 K CA 1.201 57.541 56.287 0.088 0.000 0.948 64 K CB -0.344 32.188 32.500 0.054 0.000 0.742 64 K HN 0.309 nan 8.250 nan 0.000 0.458 65 F N 2.692 122.639 119.950 -0.003 0.000 2.031 65 F HA -0.066 4.460 4.527 -0.002 0.000 0.295 65 F C -1.283 174.536 175.800 0.032 0.000 1.133 65 F CA 0.447 58.449 58.000 0.003 0.000 1.188 65 F CB -1.526 37.458 39.000 -0.027 0.000 0.974 65 F HN -0.094 nan 8.300 nan 0.000 0.473 66 P HA -0.218 nan 4.420 nan 0.000 0.217 66 P C 2.173 179.562 177.300 0.149 0.000 1.151 66 P CA 2.329 65.194 63.100 -0.391 0.000 0.849 66 P CB -0.230 30.982 31.700 -0.812 0.000 0.787 67 I N -1.857 118.831 120.570 0.196 0.000 2.226 67 I HA -0.221 3.948 4.170 -0.002 0.000 0.245 67 I C 2.257 178.539 176.117 0.275 0.000 1.100 67 I CA 0.968 62.455 61.300 0.311 0.000 1.374 67 I CB -0.612 37.517 38.000 0.215 0.000 1.057 67 I HN -0.072 nan 8.210 nan 0.000 0.413 68 L N 0.429 121.790 121.223 0.230 0.000 2.046 68 L HA -0.165 4.174 4.340 -0.002 0.000 0.208 68 L C 2.444 179.558 176.870 0.406 0.000 1.077 68 L CA 1.696 56.701 54.840 0.275 0.000 0.747 68 L CB -0.375 41.868 42.059 0.306 0.000 0.896 68 L HN -0.021 nan 8.230 nan 0.000 0.432 69 V N 0.028 120.135 119.914 0.321 0.000 2.287 69 V HA -0.343 3.776 4.120 -0.002 0.000 0.248 69 V C 2.764 179.100 176.094 0.403 0.000 1.053 69 V CA 1.798 64.245 62.300 0.245 0.000 1.027 69 V CB -1.498 30.207 31.823 -0.197 0.000 0.646 69 V HN 0.611 nan 8.190 nan 0.000 0.447 70 A N -0.678 122.476 122.820 0.556 0.000 1.969 70 A HA -0.195 4.124 4.320 -0.002 0.000 0.218 70 A C 2.080 179.839 177.584 0.292 0.000 1.169 70 A CA 1.759 54.102 52.037 0.511 0.000 0.635 70 A CB -0.659 18.587 19.000 0.410 0.000 0.810 70 A HN 0.527 nan 8.150 nan 0.000 0.445 71 F N -0.065 119.941 119.950 0.094 0.000 2.046 71 F HA -0.190 4.336 4.527 -0.002 0.000 0.297 71 F C 1.847 177.577 175.800 -0.116 0.000 1.123 71 F CA 1.894 59.841 58.000 -0.089 0.000 1.199 71 F CB -0.513 38.333 39.000 -0.256 0.000 0.972 71 F HN 0.211 nan 8.300 nan 0.000 0.474 72 F N 0.991 120.993 119.950 0.087 0.000 2.216 72 F HA -0.122 4.404 4.527 -0.001 0.000 0.300 72 F C 2.490 178.262 175.800 -0.048 0.000 1.085 72 F CA 1.677 59.654 58.000 -0.037 0.000 1.326 72 F CB -0.968 38.093 39.000 0.101 0.000 1.027 72 F HN -0.001 nan 8.300 nan 0.000 0.497 73 K N 0.508 121.027 120.400 0.198 0.000 2.057 73 K HA -0.159 4.160 4.320 -0.002 0.000 0.207 73 K C 2.252 178.882 176.600 0.050 0.000 1.049 73 K CA 1.294 57.675 56.287 0.157 0.000 0.931 73 K CB -0.264 32.398 32.500 0.270 0.000 0.714 73 K HN 0.192 nan 8.250 nan 0.000 0.440 74 A N 0.631 123.432 122.820 -0.032 0.000 1.930 74 A HA -0.066 4.253 4.320 -0.002 0.000 0.217 74 A C 2.211 179.709 177.584 -0.145 0.000 1.175 74 A CA 1.382 53.362 52.037 -0.094 0.000 0.627 74 A CB -0.525 18.394 19.000 -0.135 0.000 0.815 74 A HN 0.166 nan 8.150 nan 0.000 0.443 75 V N 0.831 120.594 119.914 -0.252 0.000 2.287 75 V HA -0.278 3.841 4.120 -0.002 0.000 0.248 75 V C 2.183 178.251 176.094 -0.044 0.000 1.053 75 V CA 2.362 64.549 62.300 -0.188 0.000 1.027 75 V CB -0.880 30.809 31.823 -0.225 0.000 0.646 75 V HN 0.485 nan 8.190 nan 0.000 0.447 76 D N 0.047 120.453 120.400 0.010 0.000 2.149 76 D HA -0.167 4.472 4.640 -0.002 0.000 0.198 76 D C 2.078 178.385 176.300 0.012 0.000 0.990 76 D CA 1.328 55.345 54.000 0.029 0.000 0.839 76 D CB -0.198 40.633 40.800 0.051 0.000 0.948 76 D HN 0.580 nan 8.370 nan 0.000 0.460 77 E N -0.714 119.488 120.200 0.003 0.000 2.489 77 E HA 0.217 4.566 4.350 -0.002 0.000 0.193 77 E C 1.174 177.767 176.600 -0.012 0.000 1.057 77 E CA 0.298 56.699 56.400 0.001 0.000 0.866 77 E CB 0.350 30.054 29.700 0.007 0.000 0.916 77 E HN 0.279 nan 8.360 nan 0.000 0.500 78 G N 1.822 110.608 108.800 -0.023 0.000 2.162 78 G HA2 -0.379 3.580 3.960 -0.002 0.000 0.260 78 G HA3 -0.379 3.580 3.960 -0.002 0.000 0.260 78 G C 0.972 175.852 174.900 -0.033 0.000 0.976 78 G CA 0.567 45.652 45.100 -0.024 0.000 0.655 78 G HN 0.273 nan 8.290 nan 0.000 0.533 79 R N -0.953 119.521 120.500 -0.044 0.000 2.240 79 R HA 0.418 4.757 4.340 -0.002 0.000 0.203 79 R C 0.540 176.807 176.300 -0.054 0.000 1.011 79 R CA 1.096 57.170 56.100 -0.043 0.000 1.007 79 R CB 0.483 30.758 30.300 -0.041 0.000 0.911 79 R HN 0.367 nan 8.270 nan 0.000 0.468 80 V N 0.151 120.013 119.914 -0.088 0.000 2.932 80 V HA 0.243 4.362 4.120 -0.002 0.000 0.307 80 V C -0.282 175.745 176.094 -0.112 0.000 1.147 80 V CA -0.963 61.273 62.300 -0.107 0.000 0.951 80 V CB 2.293 33.990 31.823 -0.209 0.000 1.031 80 V HN 0.230 nan 8.190 nan 0.000 0.426 81 T N 0.967 115.489 114.554 -0.053 0.000 2.950 81 T HA 0.653 5.002 4.350 -0.002 0.000 0.288 81 T C 0.876 175.590 174.700 0.023 0.000 1.035 81 T CA -0.696 61.390 62.100 -0.023 0.000 1.028 81 T CB 1.511 70.383 68.868 0.007 0.000 1.109 81 T HN 0.348 nan 8.240 nan 0.000 0.514 82 L N 0.132 121.390 121.223 0.059 0.000 2.217 82 L HA -0.006 4.333 4.340 -0.002 0.000 0.211 82 L C 2.396 179.343 176.870 0.128 0.000 1.107 82 L CA 0.906 55.830 54.840 0.140 0.000 0.783 82 L CB -0.294 41.859 42.059 0.155 0.000 0.919 82 L HN 0.617 nan 8.230 nan 0.000 0.442 83 Q N 0.075 119.926 119.800 0.085 0.000 2.247 83 Q HA 0.074 4.413 4.340 -0.002 0.000 0.211 83 Q C 0.204 176.238 176.000 0.056 0.000 0.861 83 Q CA -0.010 55.835 55.803 0.069 0.000 0.949 83 Q CB 0.347 29.116 28.738 0.053 0.000 1.115 83 Q HN 0.602 nan 8.270 nan 0.000 0.507 84 E N 0.887 121.122 120.200 0.057 0.000 2.418 84 E HA 0.090 4.439 4.350 -0.002 0.000 0.261 84 E C -0.324 176.309 176.600 0.054 0.000 1.070 84 E CA -0.130 56.297 56.400 0.046 0.000 0.931 84 E CB 0.725 30.449 29.700 0.041 0.000 0.954 84 E HN -0.199 nan 8.360 nan 0.000 0.439 85 R N 2.552 123.073 120.500 0.035 0.000 2.265 85 R HA 0.340 4.679 4.340 -0.002 0.000 0.314 85 R C -0.391 175.935 176.300 0.043 0.000 1.053 85 R CA -0.480 55.637 56.100 0.028 0.000 0.931 85 R CB 0.483 30.779 30.300 -0.005 0.000 1.024 85 R HN 0.555 nan 8.270 nan 0.000 0.457 86 L N 2.275 123.541 121.223 0.071 0.000 2.317 86 L HA 0.394 4.733 4.340 -0.002 0.000 0.281 86 L C 0.282 177.211 176.870 0.098 0.000 1.024 86 L CA -0.704 54.186 54.840 0.082 0.000 0.810 86 L CB 1.980 44.096 42.059 0.095 0.000 1.240 86 L HN 0.455 nan 8.230 nan 0.000 0.427 87 T N 3.147 117.745 114.554 0.072 0.000 2.806 87 T HA 0.247 4.596 4.350 -0.002 0.000 0.290 87 T C 0.242 175.000 174.700 0.097 0.000 0.966 87 T CA -0.320 61.826 62.100 0.076 0.000 1.060 87 T CB 1.163 70.055 68.868 0.039 0.000 0.927 87 T HN 0.511 nan 8.240 nan 0.000 0.485 88 M N 4.905 124.592 119.600 0.145 0.000 3.254 88 M HA 0.141 4.620 4.480 -0.002 0.000 0.257 88 M C 0.261 176.598 176.300 0.060 0.000 1.490 88 M CA -0.316 55.046 55.300 0.103 0.000 1.620 88 M CB -0.327 32.359 32.600 0.143 0.000 1.157 88 M HN 0.425 nan 8.290 nan 0.000 0.541 89 R N 3.299 123.822 120.500 0.038 0.000 2.679 89 R HA 0.071 4.410 4.340 -0.002 0.000 0.268 89 R C -1.792 174.517 176.300 0.014 0.000 1.044 89 R CA -1.254 54.860 56.100 0.023 0.000 1.105 89 R CB -0.217 30.093 30.300 0.016 0.000 0.989 89 R HN 0.391 nan 8.270 nan 0.000 0.447 90 P HA -0.231 nan 4.420 nan 0.000 0.217 90 P C 0.560 177.859 177.300 -0.002 0.000 1.151 90 P CA 1.487 64.590 63.100 0.004 0.000 0.849 90 P CB 0.065 31.768 31.700 0.005 0.000 0.787 91 D N -0.952 119.448 120.400 -0.000 0.000 2.348 91 D HA -0.087 4.552 4.640 -0.002 0.000 0.216 91 D C 1.565 177.861 176.300 -0.007 0.000 0.970 91 D CA 0.809 54.807 54.000 -0.003 0.000 0.889 91 D CB -0.613 40.186 40.800 -0.002 0.000 0.912 91 D HN 0.264 nan 8.370 nan 0.000 0.524 92 L N 0.129 121.348 121.223 -0.007 0.000 2.513 92 L HA 0.248 4.587 4.340 -0.002 0.000 0.222 92 L C 1.170 178.024 176.870 -0.027 0.000 1.096 92 L CA -0.159 54.673 54.840 -0.013 0.000 0.857 92 L CB 0.156 42.211 42.059 -0.007 0.000 1.026 92 L HN -0.152 nan 8.230 nan 0.000 0.469 93 I N 1.011 121.563 120.570 -0.029 0.000 2.648 93 I HA 0.207 4.376 4.170 -0.002 0.000 0.284 93 I C 0.389 176.474 176.117 -0.052 0.000 1.153 93 I CA 0.105 61.375 61.300 -0.049 0.000 1.426 93 I CB 0.709 38.682 38.000 -0.045 0.000 1.381 93 I HN 0.025 nan 8.210 nan 0.000 0.571 94 A N 8.449 131.226 122.820 -0.073 0.000 2.539 94 A HA 0.848 5.167 4.320 -0.002 0.000 0.296 94 A C -2.638 174.894 177.584 -0.087 0.000 1.073 94 A CA -1.284 50.716 52.037 -0.062 0.000 0.700 94 A CB 1.727 20.698 19.000 -0.048 0.000 1.296 94 A HN 0.454 nan 8.150 nan 0.000 0.405 95 P HA 0.469 nan 4.420 nan 0.000 0.312 95 P C -0.351 176.917 177.300 -0.054 0.000 1.308 95 P CA 0.255 63.314 63.100 -0.069 0.000 0.743 95 P CB 0.351 32.032 31.700 -0.033 0.000 1.364 96 E N -2.856 117.327 120.200 -0.029 0.000 3.335 96 E HA -0.214 4.135 4.350 -0.002 0.000 0.245 96 E C 0.216 176.803 176.600 -0.021 0.000 1.424 96 E CA 1.171 57.568 56.400 -0.006 0.000 2.044 96 E CB -2.182 27.520 29.700 0.003 0.000 2.060 96 E HN 0.731 nan 8.360 nan 0.000 0.514 97 A N 0.817 123.630 122.820 -0.012 0.000 2.498 97 A HA 0.474 4.793 4.320 -0.002 0.000 0.239 97 A C 0.812 178.369 177.584 -0.044 0.000 1.068 97 A CA 1.541 53.571 52.037 -0.011 0.000 0.766 97 A CB 0.043 19.039 19.000 -0.007 0.000 1.003 97 A HN 1.581 nan 8.150 nan 0.000 0.497 98 G N -0.057 108.723 108.800 -0.033 0.000 2.335 98 G HA2 0.380 4.339 3.960 -0.002 0.000 0.592 98 G HA3 0.380 4.339 3.960 -0.002 0.000 0.592 98 G C 0.104 174.974 174.900 -0.051 0.000 1.442 98 G CA 0.518 45.579 45.100 -0.066 0.000 0.976 98 G HN 1.754 nan 8.290 nan 0.000 0.652 99 T N -0.928 113.608 114.554 -0.031 0.000 3.015 99 T HA 0.230 4.579 4.350 -0.002 0.000 0.250 99 T C 2.457 177.130 174.700 -0.046 0.000 1.057 99 T CA 0.955 63.101 62.100 0.076 0.000 1.066 99 T CB -0.074 68.845 68.868 0.085 0.000 0.959 99 T HN 0.465 nan 8.240 nan 0.000 0.488 100 L N 1.836 122.952 121.223 -0.178 0.000 2.079 100 L HA -0.180 4.159 4.340 -0.002 0.000 0.210 100 L C 3.164 179.912 176.870 -0.204 0.000 1.081 100 L CA 1.984 56.670 54.840 -0.256 0.000 0.752 100 L CB -0.812 41.034 42.059 -0.355 0.000 0.896 100 L HN 0.521 nan 8.230 nan 0.000 0.433 101 Q N -0.519 119.098 119.800 -0.305 0.000 2.297 101 Q HA -0.241 4.098 4.340 -0.002 0.000 0.208 101 Q C 1.615 177.430 176.000 -0.308 0.000 0.981 101 Q CA 1.794 57.391 55.803 -0.343 0.000 0.876 101 Q CB -0.535 27.918 28.738 -0.475 0.000 0.921 101 Q HN 0.488 nan 8.270 nan 0.000 0.446 102 Y N 1.118 121.407 120.300 -0.017 0.000 2.546 102 Y HA 0.114 4.664 4.550 -0.000 0.000 0.287 102 Y C 1.063 176.973 175.900 0.018 0.000 1.158 102 Y CA 0.074 58.174 58.100 -0.000 0.000 1.307 102 Y CB 0.062 38.520 38.460 -0.003 0.000 1.036 102 Y HN 0.099 nan 8.280 nan 0.000 0.532 103 Q N 0.766 120.644 119.800 0.130 0.000 2.249 103 Q HA 0.182 4.521 4.340 -0.002 0.000 0.226 103 Q C -0.112 175.955 176.000 0.111 0.000 0.983 103 Q CA -0.523 55.364 55.803 0.141 0.000 0.930 103 Q CB 0.757 29.615 28.738 0.200 0.000 1.193 103 Q HN 0.202 nan 8.270 nan 0.000 0.508 104 K N 1.699 122.166 120.400 0.112 0.000 2.368 104 K HA 0.189 4.508 4.320 -0.002 0.000 0.282 104 K C -2.238 174.410 176.600 0.080 0.000 1.035 104 K CA -1.314 55.020 56.287 0.078 0.000 0.973 104 K CB -0.059 32.477 32.500 0.059 0.000 0.957 104 K HN 0.251 nan 8.250 nan 0.000 0.474 105 P HA -0.081 nan 4.420 nan 0.000 0.266 105 P C -0.469 176.861 177.300 0.049 0.000 1.193 105 P CA 0.319 63.448 63.100 0.049 0.000 0.770 105 P CB 0.405 32.122 31.700 0.030 0.000 0.836 106 N N -1.919 116.813 118.700 0.053 0.000 2.863 106 N HA -0.150 4.589 4.740 -0.002 0.000 0.245 106 N C -0.121 175.406 175.510 0.028 0.000 1.001 106 N CA 1.340 54.413 53.050 0.040 0.000 0.901 106 N CB -1.836 36.664 38.487 0.021 0.000 1.124 106 N HN 0.596 nan 8.380 nan 0.000 0.582 107 S N -0.266 115.465 115.700 0.051 0.000 2.600 107 S HA 0.408 4.877 4.470 -0.002 0.000 0.265 107 S C 0.256 174.797 174.600 -0.098 0.000 1.325 107 S CA -0.265 57.916 58.200 -0.032 0.000 1.002 107 S CB 1.926 65.137 63.200 0.018 0.000 0.921 107 S HN 0.208 nan 8.310 nan 0.000 0.554 108 Q N 0.224 119.756 119.800 -0.446 0.000 2.413 108 Q HA 0.589 4.928 4.340 -0.002 0.000 0.276 108 Q C -1.830 173.615 176.000 -0.925 0.000 1.099 108 Q CA -0.630 54.938 55.803 -0.393 0.000 0.814 108 Q CB 2.058 30.681 28.738 -0.192 0.000 1.379 108 Q HN 0.795 nan 8.270 nan 0.000 0.436 109 Y N -0.831 119.472 120.300 0.005 0.000 2.544 109 Y HA 0.514 5.063 4.550 -0.002 0.000 0.342 109 Y C -0.351 175.555 175.900 0.010 0.000 1.062 109 Y CA -1.132 56.971 58.100 0.004 0.000 1.023 109 Y CB 1.666 40.123 38.460 -0.006 0.000 1.308 109 Y HN 0.722 nan 8.280 nan 0.000 0.457 110 A N 1.177 124.082 122.820 0.142 0.000 2.511 110 A HA 0.470 4.789 4.320 -0.002 0.000 0.242 110 A C 1.336 178.988 177.584 0.114 0.000 1.069 110 A CA 0.367 52.467 52.037 0.105 0.000 0.763 110 A CB -0.022 19.032 19.000 0.091 0.000 1.001 110 A HN 1.157 nan 8.150 nan 0.000 0.498 111 A N 2.311 125.206 122.820 0.125 0.000 1.917 111 A HA -0.153 4.166 4.320 -0.002 0.000 0.219 111 A C 1.967 179.587 177.584 0.060 0.000 1.182 111 A CA 2.028 54.155 52.037 0.151 0.000 0.633 111 A CB -0.621 18.558 19.000 0.299 0.000 0.819 111 A HN 1.338 nan 8.150 nan 0.000 0.448 112 L N -0.039 121.271 121.223 0.145 0.000 2.046 112 L HA -0.140 4.199 4.340 -0.002 0.000 0.208 112 L C 2.258 179.114 176.870 -0.024 0.000 1.077 112 L CA 2.658 57.547 54.840 0.082 0.000 0.747 112 L CB -0.724 41.441 42.059 0.177 0.000 0.896 112 L HN 0.605 nan 8.230 nan 0.000 0.432 113 E N -0.909 119.304 120.200 0.021 0.000 2.085 113 E HA -0.210 4.139 4.350 -0.002 0.000 0.194 113 E C 2.058 178.619 176.600 -0.065 0.000 0.994 113 E CA 1.872 58.277 56.400 0.007 0.000 0.801 113 E CB -0.027 29.715 29.700 0.070 0.000 0.743 113 E HN 0.428 nan 8.360 nan 0.000 0.453 114 V N 1.175 121.036 119.914 -0.088 0.000 2.295 114 V HA -0.279 3.840 4.120 -0.002 0.000 0.246 114 V C 2.473 178.412 176.094 -0.259 0.000 1.049 114 V CA 1.875 64.081 62.300 -0.157 0.000 1.024 114 V CB -0.878 30.876 31.823 -0.115 0.000 0.648 114 V HN 0.423 nan 8.190 nan 0.000 0.447 115 A N -0.544 122.001 122.820 -0.459 0.000 1.933 115 A HA -0.250 4.069 4.320 -0.002 0.000 0.218 115 A C 2.182 179.590 177.584 -0.293 0.000 1.175 115 A CA 1.937 53.595 52.037 -0.632 0.000 0.628 115 A CB -0.471 17.631 19.000 -1.497 0.000 0.814 115 A HN 0.636 nan 8.150 nan 0.000 0.444 116 E N -0.205 119.888 120.200 -0.178 0.000 2.031 116 E HA -0.177 4.172 4.350 -0.002 0.000 0.193 116 E C 1.992 178.550 176.600 -0.071 0.000 0.994 116 E CA 1.336 57.697 56.400 -0.064 0.000 0.800 116 E CB -0.339 29.351 29.700 -0.017 0.000 0.752 116 E HN 0.625 nan 8.360 nan 0.000 0.447 117 L N 0.692 121.861 121.223 -0.089 0.000 2.079 117 L HA -0.221 4.118 4.340 -0.002 0.000 0.210 117 L C 2.769 179.588 176.870 -0.085 0.000 1.081 117 L CA 1.048 55.838 54.840 -0.084 0.000 0.752 117 L CB -0.403 41.592 42.059 -0.108 0.000 0.896 117 L HN 0.291 nan 8.230 nan 0.000 0.433 118 M N -0.514 119.024 119.600 -0.104 0.000 2.143 118 M HA -0.278 4.201 4.480 -0.002 0.000 0.258 118 M C 1.981 178.250 176.300 -0.053 0.000 1.071 118 M CA 1.924 57.175 55.300 -0.083 0.000 1.088 118 M CB 0.079 32.617 32.600 -0.104 0.000 1.360 118 M HN 0.153 nan 8.290 nan 0.000 0.404 119 I N -0.446 120.094 120.570 -0.050 0.000 2.685 119 I HA -0.106 4.063 4.170 -0.002 0.000 0.251 119 I C 2.616 178.695 176.117 -0.064 0.000 1.102 119 I CA 1.652 62.927 61.300 -0.041 0.000 1.442 119 I CB -1.498 36.492 38.000 -0.016 0.000 1.194 119 I HN 0.442 nan 8.210 nan 0.000 0.448 120 T N 0.783 115.303 114.554 -0.056 0.000 2.746 120 T HA -0.136 4.213 4.350 -0.002 0.000 0.267 120 T C 1.566 176.236 174.700 -0.051 0.000 1.039 120 T CA 1.568 63.633 62.100 -0.057 0.000 1.142 120 T CB -0.648 68.197 68.868 -0.038 0.000 0.866 120 T HN 0.492 nan 8.240 nan 0.000 0.444 121 I N -3.137 117.407 120.570 -0.043 0.000 4.154 121 I HA 0.572 4.741 4.170 -0.002 0.000 0.334 121 I C 0.885 176.983 176.117 -0.032 0.000 1.371 121 I CA -0.301 60.980 61.300 -0.031 0.000 1.110 121 I CB 0.391 38.379 38.000 -0.021 0.000 1.085 121 I HN 0.212 nan 8.210 nan 0.000 0.398 122 S N 2.031 117.708 115.700 -0.039 0.000 3.672 122 S HA -0.193 4.276 4.470 -0.002 0.000 0.319 122 S C 0.269 174.847 174.600 -0.038 0.000 1.151 122 S CA 0.819 59.000 58.200 -0.033 0.000 0.911 122 S CB -1.771 61.416 63.200 -0.022 0.000 0.939 122 S HN 0.812 nan 8.310 nan 0.000 0.524 123 D N 1.236 121.604 120.400 -0.054 0.000 2.412 123 D HA 0.089 4.728 4.640 -0.002 0.000 0.257 123 D C 1.344 177.603 176.300 -0.070 0.000 1.217 123 D CA 0.081 54.038 54.000 -0.071 0.000 0.897 123 D CB 0.282 41.025 40.800 -0.096 0.000 1.132 123 D HN 0.439 nan 8.370 nan 0.000 0.493 124 N N 2.381 121.041 118.700 -0.066 0.000 2.171 124 N HA -0.109 4.630 4.740 -0.002 0.000 0.184 124 N C 1.516 176.988 175.510 -0.063 0.000 1.021 124 N CA 0.920 53.938 53.050 -0.053 0.000 0.854 124 N CB -0.050 38.411 38.487 -0.043 0.000 0.994 124 N HN 0.435 nan 8.380 nan 0.000 0.426 125 T N 1.617 116.118 114.554 -0.089 0.000 2.684 125 T HA -0.104 4.245 4.350 -0.002 0.000 0.267 125 T C 2.069 176.716 174.700 -0.090 0.000 1.036 125 T CA 1.488 63.533 62.100 -0.092 0.000 1.148 125 T CB -0.363 68.429 68.868 -0.126 0.000 0.863 125 T HN 0.324 nan 8.240 nan 0.000 0.436 126 A N 1.378 124.130 122.820 -0.113 0.000 1.908 126 A HA -0.175 4.144 4.320 -0.002 0.000 0.218 126 A C 2.567 180.097 177.584 -0.091 0.000 1.181 126 A CA 2.296 54.262 52.037 -0.119 0.000 0.627 126 A CB -1.367 17.548 19.000 -0.141 0.000 0.818 126 A HN 0.503 nan 8.150 nan 0.000 0.445 127 T N 0.792 115.305 114.554 -0.069 0.000 2.708 127 T HA -0.144 4.205 4.350 -0.002 0.000 0.266 127 T C 1.798 176.485 174.700 -0.022 0.000 1.037 127 T CA 1.521 63.597 62.100 -0.040 0.000 1.146 127 T CB -0.439 68.418 68.868 -0.018 0.000 0.865 127 T HN 0.525 nan 8.240 nan 0.000 0.435 128 N N 1.008 119.694 118.700 -0.024 0.000 2.244 128 N HA 0.049 4.788 4.740 -0.002 0.000 0.183 128 N C 1.854 177.358 175.510 -0.010 0.000 1.016 128 N CA 0.930 53.973 53.050 -0.013 0.000 0.866 128 N CB -0.368 38.109 38.487 -0.016 0.000 0.980 128 N HN 0.426 nan 8.380 nan 0.000 0.430 129 M N 0.188 119.776 119.600 -0.020 0.000 2.086 129 M HA -0.103 4.376 4.480 -0.002 0.000 0.261 129 M C 1.652 177.953 176.300 0.002 0.000 1.067 129 M CA 1.161 56.456 55.300 -0.009 0.000 1.116 129 M CB -0.155 32.434 32.600 -0.018 0.000 1.348 129 M HN 0.027 nan 8.290 nan 0.000 0.407 130 I N 0.414 120.973 120.570 -0.018 0.000 2.179 130 I HA -0.247 3.922 4.170 -0.002 0.000 0.242 130 I C 2.360 178.504 176.117 0.045 0.000 1.088 130 I CA 1.770 63.075 61.300 0.008 0.000 1.357 130 I CB -1.110 36.854 38.000 -0.060 0.000 1.051 130 I HN 0.318 nan 8.210 nan 0.000 0.409 131 I N 0.640 121.227 120.570 0.029 0.000 2.163 131 I HA -0.336 3.833 4.170 -0.002 0.000 0.243 131 I C 2.499 178.623 176.117 0.012 0.000 1.085 131 I CA 1.728 63.044 61.300 0.027 0.000 1.347 131 I CB -0.488 37.526 38.000 0.023 0.000 1.044 131 I HN 0.321 nan 8.210 nan 0.000 0.408 132 D N 0.928 121.334 120.400 0.010 0.000 2.104 132 D HA -0.267 4.372 4.640 -0.002 0.000 0.194 132 D C 2.252 178.560 176.300 0.013 0.000 0.994 132 D CA 1.453 55.457 54.000 0.006 0.000 0.830 132 D CB 0.070 40.873 40.800 0.007 0.000 0.959 132 D HN 0.060 nan 8.370 nan 0.000 0.452 133 R N 0.552 121.070 120.500 0.030 0.000 2.120 133 R HA 0.001 4.340 4.340 -0.002 0.000 0.234 133 R C 2.095 178.415 176.300 0.033 0.000 1.123 133 R CA 0.805 56.929 56.100 0.041 0.000 0.975 133 R CB -0.574 29.772 30.300 0.077 0.000 0.866 133 R HN 0.276 nan 8.270 nan 0.000 0.446 134 L N -1.089 120.154 121.223 0.034 0.000 2.611 134 L HA 0.297 4.636 4.340 -0.002 0.000 0.229 134 L C 0.943 177.797 176.870 -0.026 0.000 1.137 134 L CA 0.476 55.325 54.840 0.014 0.000 0.901 134 L CB 0.201 42.284 42.059 0.040 0.000 1.098 134 L HN 0.572 nan 8.230 nan 0.000 0.456 135 G N -0.709 108.076 108.800 -0.025 0.000 2.184 135 G HA2 -0.035 3.924 3.960 -0.002 0.000 0.206 135 G HA3 -0.035 3.924 3.960 -0.002 0.000 0.206 135 G C 0.546 175.416 174.900 -0.051 0.000 0.995 135 G CA -0.248 44.826 45.100 -0.042 0.000 0.651 135 G HN 0.806 nan 8.290 nan 0.000 0.511 136 G N -1.345 107.427 108.800 -0.047 0.000 2.661 136 G HA2 0.409 4.368 3.960 -0.002 0.000 0.685 136 G HA3 0.409 4.368 3.960 -0.002 0.000 0.685 136 G C 0.985 175.839 174.900 -0.076 0.000 1.298 136 G CA 0.846 45.918 45.100 -0.048 0.000 0.855 136 G HN 1.828 nan 8.290 nan 0.000 0.560 137 A N -0.188 122.595 122.820 -0.061 0.000 1.877 137 A HA 0.295 4.614 4.320 -0.002 0.000 0.216 137 A C 3.013 180.520 177.584 -0.130 0.000 1.186 137 A CA 3.703 55.696 52.037 -0.074 0.000 0.620 137 A CB -1.061 17.922 19.000 -0.029 0.000 0.822 137 A HN 2.527 nan 8.150 nan 0.000 0.443 138 A N -0.223 122.534 122.820 -0.105 0.000 1.908 138 A HA -0.204 4.115 4.320 -0.002 0.000 0.218 138 A C 1.989 179.467 177.584 -0.176 0.000 1.181 138 A CA 2.219 54.184 52.037 -0.120 0.000 0.627 138 A CB -0.560 18.390 19.000 -0.083 0.000 0.818 138 A HN 0.653 nan 8.150 nan 0.000 0.445 139 E N 0.125 120.221 120.200 -0.173 0.000 2.051 139 E HA -0.142 4.207 4.350 -0.002 0.000 0.192 139 E C 1.841 178.242 176.600 -0.331 0.000 0.991 139 E CA 1.401 57.680 56.400 -0.202 0.000 0.799 139 E CB -0.361 29.250 29.700 -0.149 0.000 0.748 139 E HN 0.593 nan 8.360 nan 0.000 0.449 140 L N 0.596 121.575 121.223 -0.406 0.000 2.093 140 L HA -0.133 4.206 4.340 -0.002 0.000 0.208 140 L C 2.135 178.274 176.870 -1.218 0.000 1.085 140 L CA 0.842 55.223 54.840 -0.765 0.000 0.755 140 L CB -0.566 41.121 42.059 -0.620 0.000 0.904 140 L HN 0.194 nan 8.230 nan 0.000 0.435 141 N N -0.004 118.277 118.700 -0.698 0.000 2.166 141 N HA -0.224 4.515 4.740 -0.002 0.000 0.186 141 N C 1.842 177.133 175.510 -0.365 0.000 1.019 141 N CA 1.080 53.859 53.050 -0.452 0.000 0.856 141 N CB -0.235 38.150 38.487 -0.171 0.000 0.993 141 N HN 0.304 nan 8.380 nan 0.000 0.426 142 Q N 1.463 121.052 119.800 -0.352 0.000 2.030 142 Q HA -0.119 4.220 4.340 -0.002 0.000 0.204 142 Q C 1.808 177.583 176.000 -0.374 0.000 0.986 142 Q CA 1.723 57.357 55.803 -0.281 0.000 0.843 142 Q CB -0.375 28.221 28.738 -0.235 0.000 0.904 142 Q HN 0.434 nan 8.270 nan 0.000 0.420 143 Q N -0.957 118.505 119.800 -0.562 0.000 2.096 143 Q HA -0.151 4.188 4.340 -0.002 0.000 0.204 143 Q C 1.897 177.344 176.000 -0.922 0.000 0.982 143 Q CA 1.485 56.802 55.803 -0.811 0.000 0.850 143 Q CB -0.250 27.945 28.738 -0.905 0.000 0.901 143 Q HN 0.379 nan 8.270 nan 0.000 0.422 144 F N 1.302 120.876 119.950 -0.628 0.000 2.102 144 F HA -0.199 4.327 4.527 -0.002 0.000 0.298 144 F C 2.459 178.140 175.800 -0.198 0.000 1.105 144 F CA 0.973 58.765 58.000 -0.346 0.000 1.239 144 F CB -1.036 37.883 39.000 -0.136 0.000 0.991 144 F HN 0.071 nan 8.300 nan 0.000 0.474 145 Q N 0.664 120.455 119.800 -0.014 0.000 2.096 145 Q HA -0.210 4.129 4.340 -0.002 0.000 0.204 145 Q C 2.098 178.074 176.000 -0.039 0.000 0.982 145 Q CA 1.559 57.351 55.803 -0.018 0.000 0.850 145 Q CB -0.723 27.986 28.738 -0.048 0.000 0.901 145 Q HN 0.560 nan 8.270 nan 0.000 0.422 146 E N -0.680 119.432 120.200 -0.147 0.000 2.153 146 E HA -0.166 4.183 4.350 -0.002 0.000 0.194 146 E C 1.358 177.989 176.600 0.051 0.000 0.988 146 E CA 0.618 56.954 56.400 -0.106 0.000 0.811 146 E CB -0.048 29.530 29.700 -0.203 0.000 0.746 146 E HN 0.446 nan 8.360 nan 0.000 0.466 147 W N 0.130 121.457 121.300 0.045 0.000 3.292 147 W HA 0.228 4.887 4.660 -0.001 0.000 0.263 147 W C 1.217 177.740 176.519 0.007 0.000 1.318 147 W CA 0.873 58.235 57.345 0.027 0.000 1.663 147 W CB -0.364 29.116 29.460 0.034 0.000 1.114 147 W HN 0.182 nan 8.180 nan 0.000 0.706 148 G N 0.638 109.550 108.800 0.187 0.000 2.136 148 G HA2 -0.295 3.664 3.960 -0.002 0.000 0.242 148 G HA3 -0.295 3.664 3.960 -0.002 0.000 0.242 148 G C 0.086 175.038 174.900 0.086 0.000 0.989 148 G CA -0.262 44.900 45.100 0.103 0.000 0.682 148 G HN 0.205 nan 8.290 nan 0.000 0.522 149 L N 1.626 122.923 121.223 0.123 0.000 2.387 149 L HA 0.242 4.581 4.340 -0.002 0.000 0.267 149 L C 1.869 178.778 176.870 0.066 0.000 1.197 149 L CA 0.031 54.921 54.840 0.083 0.000 1.070 149 L CB -0.057 42.057 42.059 0.092 0.000 1.349 149 L HN 0.514 nan 8.230 nan 0.000 0.422 150 E N 0.282 120.506 120.200 0.039 0.000 2.267 150 E HA -0.187 4.162 4.350 -0.002 0.000 0.197 150 E C 0.356 176.977 176.600 0.035 0.000 0.998 150 E CA 0.955 57.373 56.400 0.031 0.000 0.830 150 E CB 0.061 29.770 29.700 0.015 0.000 0.751 150 E HN 0.610 nan 8.360 nan 0.000 0.491 151 N N 0.469 119.191 118.700 0.038 0.000 2.241 151 N HA 0.065 4.804 4.740 -0.002 0.000 0.238 151 N C -0.848 174.694 175.510 0.052 0.000 1.244 151 N CA 0.083 53.159 53.050 0.044 0.000 0.880 151 N CB 1.605 40.118 38.487 0.044 0.000 1.179 151 N HN -0.050 nan 8.380 nan 0.000 0.513 152 T N 1.353 115.940 114.554 0.054 0.000 2.762 152 T HA 0.452 4.801 4.350 -0.002 0.000 0.303 152 T C -0.055 174.752 174.700 0.178 0.000 0.977 152 T CA -0.209 61.914 62.100 0.038 0.000 0.961 152 T CB 1.382 70.175 68.868 -0.125 0.000 0.944 152 T HN -0.244 nan 8.240 nan 0.000 0.481 153 V N 5.089 125.098 119.914 0.158 0.000 2.668 153 V HA 0.423 4.542 4.120 -0.002 0.000 0.304 153 V C -0.345 175.840 176.094 0.153 0.000 1.071 153 V CA -0.931 61.472 62.300 0.172 0.000 0.894 153 V CB 1.990 33.867 31.823 0.091 0.000 1.008 153 V HN 0.804 nan 8.190 nan 0.000 0.425 154 I N 4.425 125.095 120.570 0.168 0.000 2.301 154 I HA 0.352 4.521 4.170 -0.002 0.000 0.292 154 I C 0.913 177.064 176.117 0.057 0.000 1.046 154 I CA -0.074 61.295 61.300 0.114 0.000 1.282 154 I CB 0.756 38.830 38.000 0.122 0.000 1.409 154 I HN 0.606 nan 8.210 nan 0.000 0.484 155 N N 4.388 123.117 118.700 0.048 0.000 2.414 155 N HA 0.150 4.889 4.740 -0.002 0.000 0.177 155 N C 0.081 175.604 175.510 0.022 0.000 1.062 155 N CA 0.498 53.566 53.050 0.029 0.000 0.890 155 N CB 0.410 38.914 38.487 0.029 0.000 1.070 155 N HN 0.569 nan 8.380 nan 0.000 0.454 156 N N 0.050 118.766 118.700 0.028 0.000 2.525 156 N HA 0.385 5.124 4.740 -0.002 0.000 0.270 156 N C -2.822 172.702 175.510 0.022 0.000 1.321 156 N CA -1.016 52.047 53.050 0.020 0.000 0.797 156 N CB 2.329 40.828 38.487 0.020 0.000 1.529 156 N HN -0.172 nan 8.380 nan 0.000 0.491 157 P HA 0.157 nan 4.420 nan 0.000 0.272 157 P C -0.129 177.180 177.300 0.014 0.000 1.240 157 P CA -0.366 62.742 63.100 0.012 0.000 0.791 157 P CB 0.725 32.427 31.700 0.004 0.000 0.978 158 L N 2.875 124.104 121.223 0.011 0.000 2.418 158 L HA 0.175 4.514 4.340 -0.002 0.000 0.265 158 L C -1.218 175.651 176.870 -0.001 0.000 1.143 158 L CA -1.613 53.232 54.840 0.009 0.000 0.809 158 L CB 0.256 42.318 42.059 0.006 0.000 1.124 158 L HN 0.324 nan 8.230 nan 0.000 0.456 159 P HA -0.060 nan 4.420 nan 0.000 0.233 159 P C 0.056 177.370 177.300 0.023 0.000 1.167 159 P CA 0.267 63.373 63.100 0.010 0.000 0.770 159 P CB 0.102 31.808 31.700 0.010 0.000 0.837 160 D N -1.207 119.207 120.400 0.023 0.000 2.735 160 D HA -0.176 4.463 4.640 -0.002 0.000 0.235 160 D C 0.835 177.159 176.300 0.040 0.000 1.175 160 D CA 0.293 54.312 54.000 0.031 0.000 0.683 160 D CB -0.966 39.854 40.800 0.035 0.000 1.008 160 D HN -0.095 nan 8.370 nan 0.000 0.416 161 M N 0.376 120.002 119.600 0.042 0.000 2.374 161 M HA -0.074 4.405 4.480 -0.002 0.000 0.264 161 M C 2.049 178.388 176.300 0.065 0.000 1.067 161 M CA 1.353 56.689 55.300 0.060 0.000 1.103 161 M CB -0.688 31.952 32.600 0.066 0.000 1.402 161 M HN 0.301 nan 8.290 nan 0.000 0.444 162 K N 0.852 121.282 120.400 0.049 0.000 2.209 162 K HA -0.049 4.270 4.320 -0.002 0.000 0.204 162 K C 0.970 177.601 176.600 0.051 0.000 1.048 162 K CA 1.587 57.901 56.287 0.046 0.000 0.940 162 K CB -0.335 32.184 32.500 0.032 0.000 0.729 162 K HN 0.430 nan 8.250 nan 0.000 0.451 163 G N -0.041 108.791 108.800 0.053 0.000 2.204 163 G HA2 -0.262 3.697 3.960 -0.002 0.000 0.244 163 G HA3 -0.262 3.697 3.960 -0.002 0.000 0.244 163 G C 0.594 175.525 174.900 0.051 0.000 1.062 163 G CA 0.702 45.837 45.100 0.058 0.000 0.798 163 G HN 0.496 nan 8.290 nan 0.000 0.496 164 T N -2.461 112.119 114.554 0.043 0.000 2.942 164 T HA 0.061 4.410 4.350 -0.002 0.000 0.265 164 T C 1.047 175.774 174.700 0.045 0.000 1.062 164 T CA 0.931 63.053 62.100 0.038 0.000 1.139 164 T CB 0.088 68.974 68.868 0.030 0.000 0.883 164 T HN 0.320 nan 8.240 nan 0.000 0.468 165 N N 3.211 121.942 118.700 0.052 0.000 2.492 165 N HA 0.293 5.032 4.740 -0.002 0.000 0.262 165 N C 0.079 175.630 175.510 0.068 0.000 1.202 165 N CA 0.295 53.383 53.050 0.062 0.000 0.926 165 N CB 1.166 39.692 38.487 0.066 0.000 1.078 165 N HN 0.708 nan 8.380 nan 0.000 0.454 166 T N -2.307 112.290 114.554 0.071 0.000 2.916 166 T HA 0.758 5.107 4.350 -0.002 0.000 0.292 166 T C 0.076 174.819 174.700 0.071 0.000 1.055 166 T CA -0.713 61.434 62.100 0.078 0.000 1.009 166 T CB 2.372 71.279 68.868 0.066 0.000 1.118 166 T HN 0.372 nan 8.240 nan 0.000 0.497 167 T N -0.204 114.406 114.554 0.093 0.000 2.648 167 T HA 0.736 5.085 4.350 -0.002 0.000 0.304 167 T C -1.506 173.272 174.700 0.130 0.000 1.312 167 T CA -0.180 61.961 62.100 0.068 0.000 1.023 167 T CB 1.138 70.019 68.868 0.022 0.000 1.612 167 T HN 1.382 nan 8.240 nan 0.000 0.487 168 S N 0.316 116.078 115.700 0.103 0.000 2.595 168 S HA 0.638 5.107 4.470 -0.002 0.000 0.281 168 S C -2.480 172.166 174.600 0.077 0.000 1.117 168 S CA -1.245 57.048 58.200 0.154 0.000 0.873 168 S CB 1.690 64.963 63.200 0.121 0.000 1.108 168 S HN 0.457 nan 8.310 nan 0.000 0.477 169 P HA -0.089 nan 4.420 nan 0.000 0.215 169 P C 1.594 178.931 177.300 0.062 0.000 1.153 169 P CA 1.056 64.175 63.100 0.032 0.000 0.853 169 P CB 0.046 31.765 31.700 0.031 0.000 0.788 170 R N 0.234 120.745 120.500 0.017 0.000 2.073 170 R HA -0.151 4.188 4.340 -0.002 0.000 0.234 170 R C 1.740 177.979 176.300 -0.102 0.000 1.134 170 R CA 1.954 57.961 56.100 -0.155 0.000 0.952 170 R CB -1.351 28.806 30.300 -0.239 0.000 0.850 170 R HN 0.030 nan 8.270 nan 0.000 0.433 171 D N 0.214 120.590 120.400 -0.040 0.000 2.106 171 D HA -0.180 4.459 4.640 -0.002 0.000 0.191 171 D C 1.917 178.212 176.300 -0.007 0.000 0.997 171 D CA 1.693 55.678 54.000 -0.026 0.000 0.834 171 D CB -0.253 40.537 40.800 -0.017 0.000 0.956 171 D HN 0.261 nan 8.370 nan 0.000 0.448 172 L N 0.379 121.621 121.223 0.031 0.000 2.017 172 L HA -0.153 4.186 4.340 -0.002 0.000 0.208 172 L C 2.510 179.492 176.870 0.187 0.000 1.073 172 L CA 1.280 56.190 54.840 0.115 0.000 0.745 172 L CB -0.451 41.684 42.059 0.127 0.000 0.894 172 L HN -0.008 nan 8.230 nan 0.000 0.432 173 A N -0.571 122.330 122.820 0.135 0.000 1.930 173 A HA -0.170 4.149 4.320 -0.002 0.000 0.217 173 A C 2.349 180.026 177.584 0.155 0.000 1.175 173 A CA 2.205 54.348 52.037 0.176 0.000 0.627 173 A CB -0.829 18.363 19.000 0.320 0.000 0.815 173 A HN 0.396 nan 8.150 nan 0.000 0.443 174 T N 0.046 114.638 114.554 0.064 0.000 2.857 174 T HA -0.082 4.267 4.350 -0.002 0.000 0.266 174 T C 1.809 176.517 174.700 0.014 0.000 1.048 174 T CA 1.299 63.400 62.100 0.001 0.000 1.139 174 T CB -0.309 68.507 68.868 -0.087 0.000 0.874 174 T HN 0.282 nan 8.240 nan 0.000 0.455 175 L N 1.087 122.319 121.223 0.016 0.000 2.012 175 L HA 0.007 4.346 4.340 -0.002 0.000 0.210 175 L C 2.347 179.274 176.870 0.095 0.000 1.073 175 L CA 1.839 56.651 54.840 -0.048 0.000 0.748 175 L CB -0.745 41.167 42.059 -0.245 0.000 0.891 175 L HN 0.163 nan 8.230 nan 0.000 0.431 176 M N -1.211 118.566 119.600 0.294 0.000 2.159 176 M HA -0.156 4.323 4.480 -0.002 0.000 0.263 176 M C 1.985 178.358 176.300 0.121 0.000 1.063 176 M CA 1.670 57.130 55.300 0.267 0.000 1.110 176 M CB -0.727 31.957 32.600 0.141 0.000 1.374 176 M HN 0.347 nan 8.290 nan 0.000 0.411 177 L N 0.180 121.469 121.223 0.109 0.000 2.017 177 L HA -0.205 4.134 4.340 -0.002 0.000 0.208 177 L C 2.070 178.967 176.870 0.046 0.000 1.073 177 L CA 2.015 56.911 54.840 0.094 0.000 0.745 177 L CB -0.817 41.297 42.059 0.092 0.000 0.894 177 L HN 0.299 nan 8.230 nan 0.000 0.432 178 K N -0.672 119.732 120.400 0.007 0.000 2.032 178 K HA -0.175 4.144 4.320 -0.002 0.000 0.209 178 K C 2.018 178.594 176.600 -0.040 0.000 1.048 178 K CA 1.604 57.870 56.287 -0.035 0.000 0.927 178 K CB -0.292 32.152 32.500 -0.093 0.000 0.712 178 K HN 0.277 nan 8.250 nan 0.000 0.441 179 I N 0.712 121.265 120.570 -0.029 0.000 2.202 179 I HA -0.137 4.032 4.170 -0.002 0.000 0.242 179 I C 2.536 178.646 176.117 -0.010 0.000 1.091 179 I CA 1.479 62.764 61.300 -0.025 0.000 1.368 179 I CB -1.801 36.221 38.000 0.037 0.000 1.058 179 I HN 0.262 nan 8.210 nan 0.000 0.410 180 G N 0.487 109.293 108.800 0.011 0.000 2.469 180 G HA2 -0.243 3.716 3.960 -0.002 0.000 0.220 180 G HA3 -0.243 3.716 3.960 -0.002 0.000 0.220 180 G C 1.451 176.355 174.900 0.006 0.000 1.136 180 G CA 0.355 45.459 45.100 0.007 0.000 0.759 180 G HN 0.368 nan 8.290 nan 0.000 0.562 181 Q N -0.126 119.682 119.800 0.012 0.000 2.472 181 Q HA 0.120 4.459 4.340 -0.002 0.000 0.208 181 Q C 1.808 177.806 176.000 -0.004 0.000 0.958 181 Q CA 0.800 56.610 55.803 0.012 0.000 0.932 181 Q CB 0.235 28.987 28.738 0.022 0.000 1.007 181 Q HN 0.632 nan 8.270 nan 0.000 0.508 182 G N 1.108 109.898 108.800 -0.017 0.000 2.134 182 G HA2 -0.216 3.743 3.960 -0.002 0.000 0.209 182 G HA3 -0.216 3.743 3.960 -0.002 0.000 0.209 182 G C -0.217 174.665 174.900 -0.029 0.000 0.993 182 G CA -0.028 45.058 45.100 -0.024 0.000 0.669 182 G HN 0.353 nan 8.290 nan 0.000 0.519 183 E N -0.918 119.258 120.200 -0.040 0.000 2.280 183 E HA 0.745 5.094 4.350 -0.002 0.000 0.264 183 E C 1.608 178.154 176.600 -0.089 0.000 1.064 183 E CA -0.337 56.032 56.400 -0.050 0.000 0.900 183 E CB 1.134 30.804 29.700 -0.050 0.000 1.123 183 E HN 0.324 nan 8.360 nan 0.000 0.418 184 I N -1.803 118.719 120.570 -0.079 0.000 4.519 184 I HA -0.417 3.752 4.170 -0.002 0.000 0.056 184 I C 0.150 176.244 176.117 -0.038 0.000 0.610 184 I CA 1.189 62.428 61.300 -0.101 0.000 0.951 184 I CB -1.065 36.727 38.000 -0.347 0.000 0.858 184 I HN 0.421 nan 8.210 nan 0.000 0.164 185 L N 1.935 123.125 121.223 -0.056 0.000 2.360 185 L HA 0.440 4.779 4.340 -0.002 0.000 0.271 185 L C 0.890 177.746 176.870 -0.023 0.000 1.057 185 L CA -0.287 54.540 54.840 -0.021 0.000 0.803 185 L CB 1.582 43.617 42.059 -0.040 0.000 1.207 185 L HN 0.401 nan 8.230 nan 0.000 0.445 186 S N 1.136 116.830 115.700 -0.010 0.000 2.576 186 S HA 0.134 4.603 4.470 -0.002 0.000 0.272 186 S C -1.910 172.665 174.600 -0.041 0.000 1.352 186 S CA -0.887 57.303 58.200 -0.016 0.000 1.021 186 S CB 0.623 63.821 63.200 -0.003 0.000 0.887 186 S HN 0.433 nan 8.310 nan 0.000 0.542 187 P HA -0.124 nan 4.420 nan 0.000 0.216 187 P C 1.686 178.947 177.300 -0.065 0.000 1.153 187 P CA 1.130 64.203 63.100 -0.045 0.000 0.858 187 P CB 0.077 31.760 31.700 -0.029 0.000 0.789 188 R N -0.724 119.742 120.500 -0.056 0.000 2.066 188 R HA 0.000 4.339 4.340 -0.002 0.000 0.232 188 R C 2.378 178.594 176.300 -0.140 0.000 1.131 188 R CA 1.384 57.444 56.100 -0.067 0.000 0.955 188 R CB -1.633 28.651 30.300 -0.027 0.000 0.851 188 R HN 0.210 nan 8.270 nan 0.000 0.432 189 S N 0.796 116.402 115.700 -0.156 0.000 2.368 189 S HA -0.113 4.356 4.470 -0.002 0.000 0.225 189 S C 1.919 176.216 174.600 -0.505 0.000 1.030 189 S CA 1.073 59.051 58.200 -0.371 0.000 0.999 189 S CB -0.168 62.953 63.200 -0.132 0.000 0.844 189 S HN 0.324 nan 8.310 nan 0.000 0.459 190 R N 1.164 121.513 120.500 -0.252 0.000 2.094 190 R HA -0.180 4.159 4.340 -0.002 0.000 0.239 190 R C 1.343 177.525 176.300 -0.197 0.000 1.137 190 R CA 2.119 58.105 56.100 -0.189 0.000 0.943 190 R CB -0.422 29.814 30.300 -0.106 0.000 0.850 190 R HN 0.256 nan 8.270 nan 0.000 0.433 191 D N -0.556 119.742 120.400 -0.170 0.000 2.178 191 D HA -0.122 4.517 4.640 -0.002 0.000 0.202 191 D C 1.962 178.174 176.300 -0.148 0.000 0.974 191 D CA 0.934 54.860 54.000 -0.125 0.000 0.841 191 D CB -0.127 40.621 40.800 -0.086 0.000 0.953 191 D HN 0.137 nan 8.370 nan 0.000 0.478 192 R N 0.556 120.914 120.500 -0.236 0.000 2.073 192 R HA 0.031 4.370 4.340 -0.002 0.000 0.229 192 R C 2.206 178.378 176.300 -0.214 0.000 1.120 192 R CA 0.623 56.596 56.100 -0.212 0.000 0.967 192 R CB -0.767 29.375 30.300 -0.264 0.000 0.862 192 R HN 0.205 nan 8.270 nan 0.000 0.436 193 L N 0.054 121.022 121.223 -0.424 0.000 2.043 193 L HA -0.178 4.161 4.340 -0.002 0.000 0.212 193 L C 1.871 178.711 176.870 -0.050 0.000 1.075 193 L CA 1.643 56.399 54.840 -0.140 0.000 0.752 193 L CB -0.238 41.747 42.059 -0.124 0.000 0.891 193 L HN 0.285 nan 8.230 nan 0.000 0.432 194 L N -0.421 120.748 121.223 -0.090 0.000 2.056 194 L HA -0.205 4.134 4.340 -0.002 0.000 0.207 194 L C 2.288 179.124 176.870 -0.057 0.000 1.078 194 L CA 1.442 56.238 54.840 -0.073 0.000 0.749 194 L CB -0.776 41.240 42.059 -0.073 0.000 0.901 194 L HN 0.410 nan 8.230 nan 0.000 0.433 195 D N 0.875 121.245 120.400 -0.049 0.000 2.106 195 D HA -0.245 4.394 4.640 -0.002 0.000 0.191 195 D C 2.095 178.386 176.300 -0.016 0.000 0.997 195 D CA 1.751 55.734 54.000 -0.028 0.000 0.834 195 D CB -0.072 40.716 40.800 -0.020 0.000 0.956 195 D HN 0.263 nan 8.370 nan 0.000 0.448 196 I N -0.275 120.297 120.570 0.003 0.000 2.226 196 I HA -0.237 3.932 4.170 -0.002 0.000 0.245 196 I C 2.412 178.511 176.117 -0.031 0.000 1.100 196 I CA 0.920 62.229 61.300 0.016 0.000 1.374 196 I CB -0.253 37.798 38.000 0.085 0.000 1.057 196 I HN 0.154 nan 8.210 nan 0.000 0.413 197 M N -0.362 119.205 119.600 -0.054 0.000 2.619 197 M HA -0.057 4.422 4.480 -0.002 0.000 0.251 197 M C 1.788 178.011 176.300 -0.127 0.000 1.106 197 M CA 1.057 56.279 55.300 -0.130 0.000 1.086 197 M CB -0.134 32.364 32.600 -0.170 0.000 1.465 197 M HN 0.127 nan 8.290 nan 0.000 0.506 198 R N -0.324 120.137 120.500 -0.064 0.000 2.317 198 R HA 0.093 4.432 4.340 -0.002 0.000 0.208 198 R C 0.833 177.121 176.300 -0.021 0.000 0.914 198 R CA 0.313 56.399 56.100 -0.025 0.000 1.060 198 R CB 0.246 30.536 30.300 -0.016 0.000 1.015 198 R HN 0.275 nan 8.270 nan 0.000 0.498 199 R N 0.685 121.160 120.500 -0.041 0.000 2.652 199 R HA 0.061 4.400 4.340 -0.002 0.000 0.372 199 R C -0.016 176.258 176.300 -0.045 0.000 1.104 199 R CA -0.093 55.990 56.100 -0.027 0.000 1.072 199 R CB 1.098 31.388 30.300 -0.016 0.000 1.367 199 R HN 0.079 nan 8.270 nan 0.000 0.577 200 T N -2.433 112.070 114.554 -0.085 0.000 2.868 200 T HA 0.135 4.484 4.350 -0.002 0.000 0.292 200 T C 1.341 176.016 174.700 -0.042 0.000 1.028 200 T CA -0.636 61.400 62.100 -0.107 0.000 1.059 200 T CB 1.690 70.408 68.868 -0.250 0.000 0.991 200 T HN -0.006 nan 8.240 nan 0.000 0.531 201 V N -1.230 118.666 119.914 -0.030 0.000 3.647 201 V HA 0.342 4.461 4.120 -0.002 0.000 0.279 201 V C 0.625 176.728 176.094 0.014 0.000 1.314 201 V CA 0.000 62.298 62.300 -0.003 0.000 1.125 201 V CB -0.586 31.233 31.823 -0.006 0.000 0.907 201 V HN 0.918 nan 8.190 nan 0.000 0.434 202 T N 3.019 117.588 114.554 0.025 0.000 2.963 202 T HA 0.463 4.812 4.350 -0.002 0.000 0.343 202 T C 0.099 174.887 174.700 0.148 0.000 1.146 202 T CA -0.196 61.938 62.100 0.056 0.000 1.016 202 T CB 0.330 69.220 68.868 0.036 0.000 1.046 202 T HN 0.384 nan 8.240 nan 0.000 0.496 203 N N 1.247 120.006 118.700 0.098 0.000 2.351 203 N HA 0.080 4.819 4.740 -0.002 0.000 0.254 203 N C 0.915 176.416 175.510 -0.014 0.000 1.241 203 N CA -0.107 52.985 53.050 0.070 0.000 0.883 203 N CB 1.172 39.696 38.487 0.060 0.000 1.202 203 N HN 0.351 nan 8.380 nan 0.000 0.512 204 T N 0.404 114.958 114.554 -0.000 0.000 3.100 204 T HA 0.254 4.603 4.350 -0.002 0.000 0.253 204 T C 1.621 176.304 174.700 -0.029 0.000 1.118 204 T CA 0.513 62.603 62.100 -0.017 0.000 1.058 204 T CB 0.485 69.349 68.868 -0.007 0.000 0.953 204 T HN 0.132 nan 8.240 nan 0.000 0.515 205 L N -0.624 120.576 121.223 -0.038 0.000 2.714 205 L HA 0.379 4.718 4.340 -0.002 0.000 0.184 205 L C 2.076 178.904 176.870 -0.070 0.000 1.317 205 L CA -0.171 54.645 54.840 -0.040 0.000 2.279 205 L CB -0.641 41.407 42.059 -0.019 0.000 2.140 205 L HN -0.003 nan 8.230 nan 0.000 1.029 206 L N 0.356 121.517 121.223 -0.102 0.000 2.043 206 L HA -0.162 4.177 4.340 -0.002 0.000 0.212 206 L C -0.378 176.412 176.870 -0.135 0.000 1.075 206 L CA 1.647 56.432 54.840 -0.091 0.000 0.752 206 L CB -1.659 40.331 42.059 -0.115 0.000 0.891 206 L HN 0.293 nan 8.230 nan 0.000 0.432 207 P HA -0.149 nan 4.420 nan 0.000 0.220 207 P C 1.285 178.497 177.300 -0.146 0.000 1.148 207 P CA 1.524 64.496 63.100 -0.214 0.000 0.803 207 P CB -0.020 31.530 31.700 -0.250 0.000 0.782 208 A N -0.350 122.402 122.820 -0.113 0.000 2.172 208 A HA 0.052 4.371 4.320 -0.002 0.000 0.216 208 A C 2.149 179.679 177.584 -0.090 0.000 1.154 208 A CA 1.561 53.546 52.037 -0.088 0.000 0.701 208 A CB -1.457 17.506 19.000 -0.061 0.000 0.789 208 A HN 0.306 nan 8.150 nan 0.000 0.465 209 G N -0.995 107.753 108.800 -0.087 0.000 3.088 209 G HA2 0.411 4.370 3.960 -0.002 0.000 0.217 209 G HA3 0.411 4.370 3.960 -0.002 0.000 0.217 209 G C 0.374 175.166 174.900 -0.181 0.000 1.159 209 G CA -0.287 44.763 45.100 -0.084 0.000 0.760 209 G HN 0.361 nan 8.290 nan 0.000 0.550 210 L N 0.716 121.763 121.223 -0.293 0.000 2.379 210 L HA 0.596 4.935 4.340 -0.002 0.000 0.269 210 L C 1.150 177.582 176.870 -0.730 0.000 1.084 210 L CA -0.978 53.448 54.840 -0.690 0.000 0.802 210 L CB 1.313 43.108 42.059 -0.440 0.000 1.175 210 L HN 0.088 nan 8.230 nan 0.000 0.448 211 G N 0.500 108.548 108.800 -1.253 0.000 2.562 211 G HA2 0.184 4.143 3.960 -0.002 0.000 0.275 211 G HA3 0.184 4.143 3.960 -0.002 0.000 0.275 211 G C -0.534 174.238 174.900 -0.214 0.000 1.196 211 G CA -0.571 44.251 45.100 -0.464 0.000 0.908 211 G HN 0.595 nan 8.290 nan 0.000 0.524 212 K N -0.366 119.992 120.400 -0.070 0.000 2.451 212 K HA 0.365 4.684 4.320 -0.002 0.000 0.280 212 K C 1.292 177.900 176.600 0.013 0.000 1.020 212 K CA 1.203 57.472 56.287 -0.030 0.000 1.008 212 K CB 0.149 32.644 32.500 -0.009 0.000 0.917 212 K HN 1.017 nan 8.250 nan 0.000 0.478 213 G N 1.945 110.748 108.800 0.005 0.000 2.234 213 G HA2 -0.270 3.689 3.960 -0.002 0.000 0.235 213 G HA3 -0.270 3.689 3.960 -0.002 0.000 0.235 213 G C 0.100 175.026 174.900 0.043 0.000 0.997 213 G CA -0.029 45.088 45.100 0.028 0.000 0.623 213 G HN 0.899 nan 8.290 nan 0.000 0.514 214 A N 0.569 123.419 122.820 0.051 0.000 2.407 214 A HA 0.725 5.044 4.320 -0.002 0.000 0.248 214 A C 0.774 178.364 177.584 0.010 0.000 1.082 214 A CA 1.401 53.486 52.037 0.079 0.000 0.785 214 A CB 0.331 19.404 19.000 0.123 0.000 1.020 214 A HN 1.830 nan 8.150 nan 0.000 0.489 215 T N -0.726 113.831 114.554 0.004 0.000 2.907 215 T HA 0.696 5.045 4.350 -0.002 0.000 0.292 215 T C -0.540 174.134 174.700 -0.044 0.000 1.043 215 T CA -0.527 61.561 62.100 -0.020 0.000 1.003 215 T CB 1.292 70.151 68.868 -0.015 0.000 1.084 215 T HN 1.050 nan 8.240 nan 0.000 0.483 216 I N 1.050 121.597 120.570 -0.038 0.000 2.610 216 I HA 0.642 4.811 4.170 -0.002 0.000 0.289 216 I C -1.169 174.969 176.117 0.034 0.000 1.163 216 I CA -1.076 60.195 61.300 -0.049 0.000 1.044 216 I CB 1.540 39.469 38.000 -0.119 0.000 1.251 216 I HN 1.060 nan 8.210 nan 0.000 0.424 217 A N 7.568 130.381 122.820 -0.011 0.000 2.260 217 A HA 0.751 5.070 4.320 -0.002 0.000 0.308 217 A C -0.698 176.862 177.584 -0.040 0.000 1.254 217 A CA -0.080 51.937 52.037 -0.033 0.000 0.874 217 A CB 0.081 19.021 19.000 -0.100 0.000 1.153 217 A HN 0.885 nan 8.150 nan 0.000 0.527 218 H N 0.435 119.386 119.070 -0.198 0.000 2.948 218 H HA 0.788 5.343 4.556 -0.002 0.000 0.315 218 H C -1.829 173.385 175.328 -0.190 0.000 1.360 218 H CA -1.142 54.771 56.048 -0.225 0.000 1.125 218 H CB 1.387 31.058 29.762 -0.153 0.000 1.844 218 H HN 0.402 nan 8.280 nan 0.000 0.529 219 K N 1.416 121.671 120.400 -0.242 0.000 2.565 219 K HA 0.292 4.611 4.320 -0.002 0.000 0.249 219 K C -0.874 175.712 176.600 -0.024 0.000 0.958 219 K CA -0.135 56.032 56.287 -0.200 0.000 0.806 219 K CB 1.525 33.963 32.500 -0.103 0.000 1.194 219 K HN 0.949 nan 8.250 nan 0.000 0.434 220 T N -0.008 114.542 114.554 -0.006 0.000 2.874 220 T HA 0.793 5.142 4.350 -0.002 0.000 0.281 220 T C 0.368 175.077 174.700 0.015 0.000 0.994 220 T CA -0.565 61.560 62.100 0.043 0.000 1.015 220 T CB 1.463 70.368 68.868 0.060 0.000 1.028 220 T HN 0.572 nan 8.240 nan 0.000 0.523 221 G N 0.269 109.077 108.800 0.014 0.000 2.701 221 G HA2 0.536 4.495 3.960 -0.002 0.000 0.300 221 G HA3 0.536 4.495 3.960 -0.002 0.000 0.300 221 G C -2.023 172.880 174.900 0.004 0.000 1.410 221 G CA -0.629 44.478 45.100 0.011 0.000 1.014 221 G HN 0.799 nan 8.290 nan 0.000 0.509 222 D N 1.250 121.651 120.400 0.002 0.000 2.764 222 D HA 0.244 4.883 4.640 -0.002 0.000 0.227 222 D C 0.561 176.856 176.300 -0.008 0.000 1.347 222 D CA -0.567 53.425 54.000 -0.013 0.000 0.953 222 D CB 1.453 42.238 40.800 -0.025 0.000 1.476 222 D HN 0.466 nan 8.370 nan 0.000 0.585 223 I N 1.024 121.591 120.570 -0.005 0.000 3.966 223 I HA 0.597 4.766 4.170 -0.002 0.000 0.324 223 I C 1.105 177.223 176.117 0.001 0.000 1.517 223 I CA -0.093 61.220 61.300 0.021 0.000 1.117 223 I CB 0.718 38.751 38.000 0.055 0.000 1.190 223 I HN 0.525 nan 8.210 nan 0.000 0.466 224 G N 3.585 112.301 108.800 -0.140 0.000 3.586 224 G HA2 -0.373 3.586 3.960 -0.002 0.000 0.212 224 G HA3 -0.373 3.586 3.960 -0.002 0.000 0.212 224 G C 0.867 175.641 174.900 -0.209 0.000 1.411 224 G CA 0.514 45.343 45.100 -0.452 0.000 0.898 224 G HN 0.607 nan 8.290 nan 0.000 0.575 225 I N 0.032 120.618 120.570 0.026 0.000 3.111 225 I HA 0.510 4.679 4.170 -0.002 0.000 0.272 225 I C 0.334 176.487 176.117 0.060 0.000 1.268 225 I CA 0.487 61.833 61.300 0.076 0.000 1.467 225 I CB -0.057 38.017 38.000 0.124 0.000 1.087 225 I HN 0.208 nan 8.210 nan 0.000 0.467 226 V N 1.010 120.948 119.914 0.040 0.000 2.932 226 V HA 0.531 4.650 4.120 -0.002 0.000 0.307 226 V C -0.727 175.375 176.094 0.014 0.000 1.147 226 V CA -0.766 61.571 62.300 0.060 0.000 0.951 226 V CB 2.238 34.130 31.823 0.115 0.000 1.031 226 V HN 0.035 nan 8.190 nan 0.000 0.426 227 V N 2.614 122.528 119.914 0.001 0.000 2.841 227 V HA 1.056 5.175 4.120 -0.002 0.000 0.310 227 V C -0.022 176.049 176.094 -0.039 0.000 1.090 227 V CA 0.714 63.002 62.300 -0.020 0.000 0.930 227 V CB 1.859 33.664 31.823 -0.030 0.000 1.014 227 V HN 1.306 nan 8.190 nan 0.000 0.425 228 G N 3.572 112.351 108.800 -0.036 0.000 2.550 228 G HA2 0.622 4.581 3.960 -0.002 0.000 0.293 228 G HA3 0.622 4.581 3.960 -0.002 0.000 0.293 228 G C -2.272 172.614 174.900 -0.022 0.000 1.402 228 G CA -0.261 44.805 45.100 -0.056 0.000 0.784 228 G HN 0.829 nan 8.290 nan 0.000 0.482 229 D N -1.388 118.996 120.400 -0.027 0.000 2.663 229 D HA 0.714 5.353 4.640 -0.002 0.000 0.233 229 D C -0.825 175.462 176.300 -0.022 0.000 1.240 229 D CA 0.467 54.474 54.000 0.011 0.000 0.774 229 D CB 2.082 42.896 40.800 0.023 0.000 1.443 229 D HN 1.131 nan 8.370 nan 0.000 0.441 230 A N 0.699 123.516 122.820 -0.005 0.000 2.547 230 A HA 0.916 5.235 4.320 -0.002 0.000 0.297 230 A C -0.244 177.292 177.584 -0.079 0.000 1.056 230 A CA 0.197 52.206 52.037 -0.045 0.000 0.688 230 A CB 1.681 20.687 19.000 0.010 0.000 1.282 230 A HN 0.907 nan 8.150 nan 0.000 0.400 231 G N -0.204 108.531 108.800 -0.109 0.000 2.348 231 G HA2 0.580 4.539 3.960 -0.002 0.000 0.296 231 G HA3 0.580 4.539 3.960 -0.002 0.000 0.296 231 G C -1.494 173.328 174.900 -0.130 0.000 1.258 231 G CA 0.020 45.031 45.100 -0.150 0.000 0.868 231 G HN 1.294 nan 8.290 nan 0.000 0.488 232 M N 0.874 120.389 119.600 -0.142 0.000 2.327 232 M HA 0.674 5.153 4.480 -0.002 0.000 0.298 232 M C -1.519 174.658 176.300 -0.205 0.000 1.065 232 M CA -0.712 54.499 55.300 -0.148 0.000 0.916 232 M CB 2.122 34.663 32.600 -0.098 0.000 1.630 232 M HN 0.360 nan 8.290 nan 0.000 0.442 233 V N 4.026 123.718 119.914 -0.369 0.000 2.459 233 V HA 0.446 4.565 4.120 -0.002 0.000 0.295 233 V C -0.687 175.243 176.094 -0.275 0.000 1.029 233 V CA -0.732 61.328 62.300 -0.400 0.000 0.874 233 V CB 1.801 33.141 31.823 -0.805 0.000 0.985 233 V HN 0.746 nan 8.190 nan 0.000 0.438 234 D N 5.116 125.448 120.400 -0.113 0.000 2.233 234 D HA 0.493 5.132 4.640 -0.002 0.000 0.240 234 D C -0.258 176.069 176.300 0.046 0.000 1.074 234 D CA -0.171 53.808 54.000 -0.035 0.000 0.838 234 D CB 1.879 42.665 40.800 -0.023 0.000 1.124 234 D HN 0.393 nan 8.370 nan 0.000 0.475 235 M N 2.710 122.360 119.600 0.083 0.000 2.314 235 M HA 0.219 4.698 4.480 -0.002 0.000 0.342 235 M C -1.406 174.946 176.300 0.088 0.000 1.171 235 M CA -1.803 53.585 55.300 0.147 0.000 1.098 235 M CB 1.524 34.163 32.600 0.066 0.000 1.559 235 M HN 0.036 nan 8.290 nan 0.000 0.459 236 P HA -0.130 nan 4.420 nan 0.000 0.225 236 P C 0.390 177.712 177.300 0.036 0.000 1.148 236 P CA 1.330 64.470 63.100 0.066 0.000 0.779 236 P CB -0.406 31.342 31.700 0.080 0.000 0.780 237 N N -0.641 118.074 118.700 0.025 0.000 2.571 237 N HA 0.016 4.755 4.740 -0.002 0.000 0.189 237 N C 1.361 176.864 175.510 -0.013 0.000 1.154 237 N CA 1.186 54.236 53.050 -0.001 0.000 0.907 237 N CB -0.943 37.532 38.487 -0.019 0.000 0.977 237 N HN 0.240 nan 8.380 nan 0.000 0.449 238 G N -1.256 107.540 108.800 -0.007 0.000 2.259 238 G HA2 -0.266 3.693 3.960 -0.002 0.000 0.217 238 G HA3 -0.266 3.693 3.960 -0.002 0.000 0.217 238 G C -0.170 174.713 174.900 -0.027 0.000 1.001 238 G CA 0.005 45.095 45.100 -0.016 0.000 0.627 238 G HN 0.479 nan 8.290 nan 0.000 0.501 239 Q N 0.099 119.878 119.800 -0.036 0.000 2.417 239 Q HA 0.599 4.938 4.340 -0.002 0.000 0.241 239 Q C 0.348 176.337 176.000 -0.020 0.000 1.008 239 Q CA 0.018 55.785 55.803 -0.059 0.000 0.901 239 Q CB 0.927 29.603 28.738 -0.104 0.000 1.259 239 Q HN 0.460 nan 8.270 nan 0.000 0.489 240 R N 1.117 121.597 120.500 -0.034 0.000 2.673 240 R HA 0.450 4.789 4.340 -0.002 0.000 0.281 240 R C -1.882 174.446 176.300 0.047 0.000 0.991 240 R CA -0.473 55.620 56.100 -0.013 0.000 0.896 240 R CB 1.208 31.492 30.300 -0.028 0.000 1.201 240 R HN 0.698 nan 8.270 nan 0.000 0.457 241 Y N 0.747 121.031 120.300 -0.026 0.000 2.597 241 Y HA 0.633 5.182 4.550 -0.002 0.000 0.340 241 Y C -1.226 174.735 175.900 0.101 0.000 1.097 241 Y CA -1.279 56.830 58.100 0.016 0.000 1.037 241 Y CB 1.067 39.572 38.460 0.074 0.000 1.305 241 Y HN 0.289 nan 8.280 nan 0.000 0.463 242 V N -0.030 120.076 119.914 0.320 0.000 2.713 242 V HA 1.033 5.152 4.120 -0.002 0.000 0.307 242 V C -0.288 175.911 176.094 0.175 0.000 1.052 242 V CA -0.471 61.946 62.300 0.194 0.000 0.967 242 V CB 0.854 32.807 31.823 0.216 0.000 1.019 242 V HN 1.532 nan 8.190 nan 0.000 0.459 243 A N 2.482 125.258 122.820 -0.073 0.000 2.488 243 A HA 1.003 5.322 4.320 -0.002 0.000 0.298 243 A C -0.452 176.899 177.584 -0.389 0.000 1.044 243 A CA -0.123 51.589 52.037 -0.543 0.000 0.693 243 A CB 1.606 20.365 19.000 -0.401 0.000 1.272 243 A HN 2.498 nan 8.150 nan 0.000 0.402 244 A N 1.919 124.454 122.820 -0.475 0.000 2.488 244 A HA 0.806 5.125 4.320 -0.002 0.000 0.295 244 A C -0.931 176.539 177.584 -0.189 0.000 1.045 244 A CA -0.084 51.829 52.037 -0.206 0.000 0.703 244 A CB 1.245 20.217 19.000 -0.047 0.000 1.271 244 A HN 1.756 nan 8.150 nan 0.000 0.400 245 M N 3.309 122.827 119.600 -0.136 0.000 2.421 245 M HA 0.741 5.220 4.480 -0.002 0.000 0.287 245 M C -2.041 174.147 176.300 -0.186 0.000 1.183 245 M CA -0.535 54.699 55.300 -0.110 0.000 0.916 245 M CB 1.863 34.463 32.600 0.000 0.000 1.701 245 M HN 0.660 nan 8.290 nan 0.000 0.470 246 M N 4.189 123.576 119.600 -0.356 0.000 2.457 246 M HA 0.626 5.105 4.480 -0.002 0.000 0.300 246 M C -1.512 174.539 176.300 -0.414 0.000 1.141 246 M CA -0.792 54.204 55.300 -0.506 0.000 0.901 246 M CB 1.973 33.949 32.600 -1.041 0.000 1.687 246 M HN 0.488 nan 8.290 nan 0.000 0.449 247 V N 2.544 122.367 119.914 -0.152 0.000 2.482 247 V HA 0.397 4.516 4.120 -0.002 0.000 0.295 247 V C -0.169 176.001 176.094 0.127 0.000 1.026 247 V CA -1.010 61.306 62.300 0.026 0.000 0.856 247 V CB 2.222 34.055 31.823 0.016 0.000 1.001 247 V HN 0.731 nan 8.190 nan 0.000 0.424 248 K N 5.155 125.707 120.400 0.253 0.000 2.249 248 K HA 0.701 5.020 4.320 -0.002 0.000 0.280 248 K C -0.052 176.615 176.600 0.111 0.000 1.033 248 K CA -0.503 55.900 56.287 0.193 0.000 0.946 248 K CB 1.128 33.742 32.500 0.189 0.000 1.005 248 K HN 0.823 nan 8.250 nan 0.000 0.469 249 R N 1.384 121.930 120.500 0.078 0.000 2.781 249 R HA 0.475 4.814 4.340 -0.002 0.000 0.269 249 R C -3.115 173.219 176.300 0.056 0.000 1.025 249 R CA -2.231 53.901 56.100 0.053 0.000 0.914 249 R CB 0.313 30.629 30.300 0.026 0.000 1.236 249 R HN 0.232 nan 8.270 nan 0.000 0.465 250 P HA -0.067 nan 4.420 nan 0.000 0.268 250 P C -1.039 176.315 177.300 0.090 0.000 1.205 250 P CA -0.102 63.047 63.100 0.081 0.000 0.771 250 P CB 0.115 31.856 31.700 0.069 0.000 0.858 251 Y N 3.626 123.941 120.300 0.025 0.000 2.916 251 Y HA -0.245 4.304 4.550 -0.001 0.000 0.344 251 Y C 1.036 176.949 175.900 0.022 0.000 1.282 251 Y CA 1.107 59.221 58.100 0.024 0.000 1.604 251 Y CB -0.684 37.788 38.460 0.020 0.000 1.207 251 Y HN 0.449 nan 8.280 nan 0.000 0.561 252 N N 2.143 120.468 118.700 -0.624 0.000 2.708 252 N HA -0.300 4.439 4.740 -0.002 0.000 0.251 252 N C -0.979 174.446 175.510 -0.142 0.000 1.123 252 N CA 1.379 54.177 53.050 -0.420 0.000 0.739 252 N CB -1.281 36.926 38.487 -0.467 0.000 1.113 252 N HN 0.713 nan 8.380 nan 0.000 0.561 253 D N 0.633 120.986 120.400 -0.077 0.000 2.412 253 D HA 0.041 4.680 4.640 -0.002 0.000 0.257 253 D C -0.992 175.291 176.300 -0.028 0.000 1.217 253 D CA -1.263 52.723 54.000 -0.023 0.000 0.897 253 D CB 0.879 41.679 40.800 0.001 0.000 1.132 253 D HN 0.168 nan 8.370 nan 0.000 0.493 254 P HA -0.093 nan 4.420 nan 0.000 0.225 254 P C 1.110 178.403 177.300 -0.011 0.000 1.148 254 P CA 0.627 63.716 63.100 -0.018 0.000 0.779 254 P CB 0.346 32.039 31.700 -0.011 0.000 0.780 255 R N -0.151 120.346 120.500 -0.004 0.000 2.105 255 R HA -0.065 4.274 4.340 -0.002 0.000 0.239 255 R C 2.655 178.955 176.300 0.001 0.000 1.135 255 R CA 1.608 57.709 56.100 0.000 0.000 0.967 255 R CB -1.299 29.005 30.300 0.007 0.000 0.861 255 R HN 0.251 nan 8.270 nan 0.000 0.442 256 G N 0.746 109.546 108.800 -0.001 0.000 2.421 256 G HA2 -0.304 3.655 3.960 -0.002 0.000 0.216 256 G HA3 -0.304 3.655 3.960 -0.002 0.000 0.216 256 G C 1.552 176.448 174.900 -0.006 0.000 1.171 256 G CA 1.041 46.142 45.100 0.001 0.000 0.775 256 G HN 0.461 nan 8.290 nan 0.000 0.543 257 S N 0.723 116.415 115.700 -0.014 0.000 2.383 257 S HA -0.085 4.384 4.470 -0.002 0.000 0.227 257 S C 2.061 176.655 174.600 -0.010 0.000 1.026 257 S CA 1.737 59.928 58.200 -0.015 0.000 0.981 257 S CB -0.192 62.996 63.200 -0.021 0.000 0.818 257 S HN 0.350 nan 8.310 nan 0.000 0.472 258 E N 1.367 121.561 120.200 -0.009 0.000 2.150 258 E HA -0.021 4.328 4.350 -0.002 0.000 0.193 258 E C 1.816 178.413 176.600 -0.006 0.000 0.985 258 E CA 0.782 57.176 56.400 -0.009 0.000 0.814 258 E CB -0.610 29.085 29.700 -0.008 0.000 0.752 258 E HN 0.496 nan 8.360 nan 0.000 0.466 259 L N 0.138 121.361 121.223 -0.001 0.000 2.093 259 L HA -0.001 4.338 4.340 -0.002 0.000 0.208 259 L C 2.073 178.950 176.870 0.011 0.000 1.085 259 L CA 1.367 56.209 54.840 0.004 0.000 0.755 259 L CB -0.279 41.787 42.059 0.011 0.000 0.904 259 L HN 0.226 nan 8.230 nan 0.000 0.435 260 I N -0.821 119.756 120.570 0.012 0.000 2.179 260 I HA -0.326 3.843 4.170 -0.002 0.000 0.242 260 I C 2.621 178.755 176.117 0.029 0.000 1.088 260 I CA 1.311 62.628 61.300 0.028 0.000 1.357 260 I CB -0.397 37.611 38.000 0.013 0.000 1.051 260 I HN 0.222 nan 8.210 nan 0.000 0.409 261 R N 0.329 120.832 120.500 0.005 0.000 2.096 261 R HA -0.270 4.069 4.340 -0.002 0.000 0.240 261 R C 2.357 178.651 176.300 -0.010 0.000 1.139 261 R CA 1.953 58.048 56.100 -0.007 0.000 0.952 261 R CB -0.425 29.864 30.300 -0.020 0.000 0.854 261 R HN 0.307 nan 8.270 nan 0.000 0.436 262 Q N 0.604 120.396 119.800 -0.014 0.000 2.050 262 Q HA -0.115 4.224 4.340 -0.002 0.000 0.202 262 Q C 1.956 177.931 176.000 -0.042 0.000 0.980 262 Q CA 1.705 57.492 55.803 -0.027 0.000 0.840 262 Q CB -0.160 28.564 28.738 -0.025 0.000 0.898 262 Q HN 0.149 nan 8.270 nan 0.000 0.424 263 V N 0.125 120.023 119.914 -0.028 0.000 2.427 263 V HA -0.231 3.888 4.120 -0.002 0.000 0.248 263 V C 2.376 178.409 176.094 -0.103 0.000 1.051 263 V CA 1.743 64.002 62.300 -0.069 0.000 1.048 263 V CB -0.838 30.984 31.823 -0.002 0.000 0.666 263 V HN 0.486 nan 8.190 nan 0.000 0.456 264 S N -0.487 115.232 115.700 0.033 0.000 2.359 264 S HA -0.288 4.181 4.470 -0.002 0.000 0.223 264 S C 2.213 176.828 174.600 0.024 0.000 1.039 264 S CA 2.080 60.344 58.200 0.106 0.000 1.042 264 S CB -0.289 62.988 63.200 0.128 0.000 0.915 264 S HN 0.521 nan 8.310 nan 0.000 0.439 265 R N -0.122 120.370 120.500 -0.013 0.000 2.094 265 R HA -0.088 4.251 4.340 -0.002 0.000 0.239 265 R C 2.573 178.838 176.300 -0.059 0.000 1.137 265 R CA 2.176 58.264 56.100 -0.020 0.000 0.943 265 R CB -0.350 29.927 30.300 -0.038 0.000 0.850 265 R HN 0.488 nan 8.270 nan 0.000 0.433 266 M N -0.494 119.027 119.600 -0.132 0.000 2.080 266 M HA -0.212 4.267 4.480 -0.002 0.000 0.260 266 M C 2.248 178.343 176.300 -0.342 0.000 1.068 266 M CA 1.654 56.833 55.300 -0.201 0.000 1.109 266 M CB -0.197 32.276 32.600 -0.212 0.000 1.342 266 M HN 0.049 nan 8.290 nan 0.000 0.405 267 V N -0.946 118.669 119.914 -0.498 0.000 2.295 267 V HA -0.290 3.829 4.120 -0.002 0.000 0.246 267 V C 2.105 177.709 176.094 -0.816 0.000 1.049 267 V CA 1.940 63.713 62.300 -0.879 0.000 1.024 267 V CB -0.972 30.086 31.823 -1.275 0.000 0.648 267 V HN 0.400 nan 8.190 nan 0.000 0.447 268 Y N 1.060 121.100 120.300 -0.434 0.000 2.128 268 Y HA -0.317 4.232 4.550 -0.002 0.000 0.284 268 Y C 2.707 178.520 175.900 -0.144 0.000 1.154 268 Y CA 2.210 60.217 58.100 -0.154 0.000 1.149 268 Y CB -0.229 38.264 38.460 0.055 0.000 0.976 268 Y HN 0.306 nan 8.280 nan 0.000 0.505 269 Q N -0.659 119.136 119.800 -0.008 0.000 2.167 269 Q HA -0.130 4.209 4.340 -0.002 0.000 0.202 269 Q C 2.502 178.414 176.000 -0.146 0.000 0.970 269 Q CA 1.092 56.876 55.803 -0.032 0.000 0.855 269 Q CB -0.305 28.429 28.738 -0.007 0.000 0.911 269 Q HN 0.599 nan 8.270 nan 0.000 0.438 270 A N 0.578 123.236 122.820 -0.271 0.000 1.902 270 A HA -0.164 4.155 4.320 -0.002 0.000 0.217 270 A C 1.652 179.135 177.584 -0.169 0.000 1.181 270 A CA 1.156 53.028 52.037 -0.276 0.000 0.623 270 A CB -0.591 18.152 19.000 -0.429 0.000 0.818 270 A HN 0.284 nan 8.150 nan 0.000 0.443 271 F N 0.425 120.200 119.950 -0.292 0.000 2.293 271 F HA -0.040 4.486 4.527 -0.002 0.000 0.300 271 F C 2.318 177.962 175.800 -0.260 0.000 1.086 271 F CA 0.836 58.654 58.000 -0.304 0.000 1.375 271 F CB -0.904 37.851 39.000 -0.407 0.000 1.045 271 F HN 0.373 nan 8.300 nan 0.000 0.516 272 E N 0.277 120.412 120.200 -0.109 0.000 2.047 272 E HA -0.194 4.155 4.350 -0.002 0.000 0.191 272 E C 2.172 178.742 176.600 -0.050 0.000 0.987 272 E CA 1.043 57.383 56.400 -0.101 0.000 0.799 272 E CB -0.141 29.505 29.700 -0.092 0.000 0.752 272 E HN 0.353 nan 8.360 nan 0.000 0.449 273 K N 0.469 120.841 120.400 -0.046 0.000 2.044 273 K HA -0.131 4.188 4.320 -0.002 0.000 0.210 273 K C 1.223 177.807 176.600 -0.028 0.000 1.049 273 K CA 0.753 57.019 56.287 -0.035 0.000 0.927 273 K CB -0.231 32.243 32.500 -0.043 0.000 0.713 273 K HN 0.046 nan 8.250 nan 0.000 0.443 274 L N 0.000 121.212 121.223 -0.019 0.000 2.949 274 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 274 L CA 0.000 54.828 54.840 -0.019 0.000 0.813 274 L CB 0.000 42.060 42.059 0.002 0.000 0.961 274 L HN 0.000 nan 8.230 nan 0.000 0.502