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 3mka_1_J DATA FIRST_RESID -39 DATA SEQUENCE AVDLSSFTDF LRRQAPELLP ASISGXXXXX XXXXQLPHGX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX ATIVALKYPG DATA SEQUENCE GVVMAGDRRS TQGNMISGRD VRKVYITDDY TATGIAGTAA VAVEFARLYA DATA SEQUENCE VELEHYEKLE GVPLTFAGKI NRLAIMVRGN LAAAMQGLLA LPLLAGYDIH DATA SEQUENCE ASDPQSAGRI VSFDAAGGWN IEEEGYQAVG SGSLFAKSSM KKLYSQVTDG DATA SEQUENCE DSGLRVAVEA LYDAADDDSA TGGPDLVRGI FPTAVIIDAD GAVDVPESRI DATA SEQUENCE AELARAIIES RS 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 -39 A HA 0.000 nan 4.320 nan 0.000 0.244 -39 A C 0.000 177.597 177.584 0.021 0.000 1.274 -39 A CA 0.000 52.047 52.037 0.017 0.000 0.836 -39 A CB 0.000 19.012 19.000 0.020 0.000 0.831 -38 V N 1.281 121.209 119.914 0.025 0.000 2.409 -38 V HA 0.531 4.651 4.120 -0.001 0.000 0.291 -38 V C -0.743 175.374 176.094 0.038 0.000 1.020 -38 V CA -0.459 61.858 62.300 0.028 0.000 0.848 -38 V CB 1.272 33.111 31.823 0.027 0.000 0.990 -38 V HN 0.884 nan 8.190 nan 0.000 0.430 -37 D N 5.485 125.909 120.400 0.040 0.000 2.390 -37 D HA 0.137 4.776 4.640 -0.001 0.000 0.249 -37 D C 0.384 176.722 176.300 0.063 0.000 1.144 -37 D CA -0.267 53.764 54.000 0.052 0.000 0.880 -37 D CB 1.732 42.556 40.800 0.041 0.000 1.182 -37 D HN 0.461 nan 8.370 nan 0.000 0.451 -36 L N 1.901 123.176 121.223 0.086 0.000 2.664 -36 L HA 0.066 4.406 4.340 -0.001 0.000 0.233 -36 L C 1.087 178.062 176.870 0.177 0.000 1.113 -36 L CA 0.153 55.062 54.840 0.114 0.000 0.896 -36 L CB -1.142 40.973 42.059 0.094 0.000 1.163 -36 L HN 0.494 nan 8.230 nan 0.000 0.497 -35 S N 0.559 116.349 115.700 0.151 0.000 3.698 -35 S HA -0.156 4.314 4.470 -0.001 0.000 0.338 -35 S C 0.597 175.402 174.600 0.343 0.000 1.089 -35 S CA 0.960 59.264 58.200 0.174 0.000 0.991 -35 S CB -1.441 61.769 63.200 0.016 0.000 0.909 -35 S HN 0.557 nan 8.310 nan 0.000 0.485 -34 S N 0.082 115.942 115.700 0.268 0.000 2.438 -34 S HA 0.626 5.095 4.470 -0.001 0.000 0.316 -34 S C 0.531 175.208 174.600 0.127 0.000 1.084 -34 S CA -0.751 57.574 58.200 0.209 0.000 1.107 -34 S CB 0.581 63.848 63.200 0.112 0.000 0.981 -34 S HN 0.367 nan 8.310 nan 0.000 0.466 -33 F N 4.786 124.628 119.950 -0.180 0.000 2.234 -33 F HA 0.029 4.555 4.527 -0.001 0.000 0.299 -33 F C 2.082 177.816 175.800 -0.110 0.000 1.087 -33 F CA 1.887 59.618 58.000 -0.448 0.000 1.340 -33 F CB -0.759 37.842 39.000 -0.665 0.000 1.031 -33 F HN 0.635 nan 8.300 nan 0.000 0.500 -32 T N 0.003 114.406 114.554 -0.251 0.000 2.643 -32 T HA -0.245 4.105 4.350 -0.001 0.000 0.264 -32 T C 1.530 176.084 174.700 -0.244 0.000 1.045 -32 T CA 1.988 63.910 62.100 -0.297 0.000 1.155 -32 T CB -0.537 68.251 68.868 -0.134 0.000 0.863 -32 T HN 0.421 nan 8.240 nan 0.000 0.420 -31 D N -0.040 120.294 120.400 -0.110 0.000 2.116 -31 D HA -0.144 4.496 4.640 -0.001 0.000 0.193 -31 D C 1.822 178.078 176.300 -0.073 0.000 0.998 -31 D CA 1.165 55.125 54.000 -0.067 0.000 0.836 -31 D CB -0.365 40.438 40.800 0.005 0.000 0.951 -31 D HN 0.412 nan 8.370 nan 0.000 0.449 -30 F N -0.026 119.815 119.950 -0.183 0.000 2.126 -30 F HA -0.173 4.353 4.527 -0.001 0.000 0.299 -30 F C 1.875 177.532 175.800 -0.237 0.000 1.096 -30 F CA 0.905 58.808 58.000 -0.161 0.000 1.255 -30 F CB -0.146 38.790 39.000 -0.108 0.000 0.997 -30 F HN 0.025 nan 8.300 nan 0.000 0.479 -29 L N 0.700 121.663 121.223 -0.434 0.000 2.046 -29 L HA -0.163 4.177 4.340 -0.001 0.000 0.208 -29 L C 2.590 179.238 176.870 -0.369 0.000 1.077 -29 L CA 1.774 56.315 54.840 -0.497 0.000 0.747 -29 L CB -1.056 40.662 42.059 -0.568 0.000 0.896 -29 L HN 0.118 nan 8.230 nan 0.000 0.432 -28 R N -0.959 119.370 120.500 -0.285 0.000 2.081 -28 R HA -0.175 4.164 4.340 -0.001 0.000 0.235 -28 R C 2.373 178.556 176.300 -0.195 0.000 1.131 -28 R CA 1.317 57.298 56.100 -0.199 0.000 0.960 -28 R CB -0.026 30.187 30.300 -0.145 0.000 0.856 -28 R HN 0.104 nan 8.270 nan 0.000 0.436 -27 R N -0.186 120.182 120.500 -0.220 0.000 2.075 -27 R HA -0.043 4.297 4.340 -0.001 0.000 0.232 -27 R C 1.918 178.067 176.300 -0.252 0.000 1.126 -27 R CA 1.825 57.808 56.100 -0.196 0.000 0.963 -27 R CB 0.054 30.265 30.300 -0.149 0.000 0.858 -27 R HN 0.385 nan 8.270 nan 0.000 0.435 -26 Q N -2.305 117.243 119.800 -0.419 0.000 2.280 -26 Q HA 0.371 4.711 4.340 -0.001 0.000 0.244 -26 Q C -0.499 175.314 176.000 -0.312 0.000 0.847 -26 Q CA 0.342 55.915 55.803 -0.384 0.000 0.945 -26 Q CB 1.506 29.926 28.738 -0.530 0.000 1.115 -26 Q HN 0.168 nan 8.270 nan 0.000 0.513 -25 A N 1.188 123.807 122.820 -0.335 0.000 3.159 -25 A HA 0.383 4.702 4.320 -0.001 0.000 0.330 -25 A C -2.333 175.144 177.584 -0.178 0.000 1.032 -25 A CA -1.124 50.781 52.037 -0.220 0.000 0.841 -25 A CB 0.448 19.327 19.000 -0.201 0.000 1.093 -25 A HN -0.071 nan 8.150 nan 0.000 0.478 -24 P HA -0.199 nan 4.420 nan 0.000 0.217 -24 P C 1.516 178.768 177.300 -0.080 0.000 1.150 -24 P CA 1.586 64.620 63.100 -0.110 0.000 0.832 -24 P CB 0.255 31.902 31.700 -0.088 0.000 0.787 -23 E N -0.285 119.875 120.200 -0.066 0.000 2.077 -23 E HA -0.170 4.179 4.350 -0.001 0.000 0.193 -23 E C 1.604 178.185 176.600 -0.033 0.000 0.989 -23 E CA 1.157 57.533 56.400 -0.041 0.000 0.800 -23 E CB -1.255 28.426 29.700 -0.032 0.000 0.746 -23 E HN 0.140 nan 8.360 nan 0.000 0.452 -22 L N 0.769 121.966 121.223 -0.043 0.000 2.083 -22 L HA -0.022 4.318 4.340 -0.001 0.000 0.209 -22 L C 1.254 178.107 176.870 -0.028 0.000 1.083 -22 L CA 0.777 55.603 54.840 -0.023 0.000 0.752 -22 L CB -0.796 41.252 42.059 -0.017 0.000 0.899 -22 L HN 0.184 nan 8.230 nan 0.000 0.433 -21 L N 2.089 123.272 121.223 -0.068 0.000 2.490 -21 L HA 0.108 4.448 4.340 -0.001 0.000 0.274 -21 L C -1.803 175.052 176.870 -0.024 0.000 1.201 -21 L CA -1.076 53.720 54.840 -0.073 0.000 0.869 -21 L CB -0.153 41.840 42.059 -0.111 0.000 1.123 -21 L HN 0.014 nan 8.230 nan 0.000 0.484 -20 P HA 0.165 nan 4.420 nan 0.000 0.231 -20 P C -0.776 176.569 177.300 0.075 0.000 1.811 -20 P CA -0.123 63.020 63.100 0.072 0.000 1.051 -20 P CB 0.294 32.093 31.700 0.165 0.000 1.951 -19 A N 1.533 124.371 122.820 0.030 0.000 2.793 -19 A HA 0.255 4.575 4.320 -0.001 0.000 0.301 -19 A C 0.829 178.428 177.584 0.024 0.000 1.172 -19 A CA -0.297 51.753 52.037 0.022 0.000 0.973 -19 A CB -0.190 18.802 19.000 -0.014 0.000 1.164 -19 A HN 0.323 nan 8.150 nan 0.000 0.542 -18 S N 0.894 116.617 115.700 0.039 0.000 4.120 -18 S HA 0.418 4.888 4.470 -0.001 0.000 0.215 -18 S C -0.001 174.612 174.600 0.021 0.000 1.347 -18 S CA -0.273 57.942 58.200 0.025 0.000 0.889 -18 S CB -0.552 62.666 63.200 0.029 0.000 1.585 -18 S HN 0.604 nan 8.310 nan 0.000 0.447 -17 I N 1.784 122.363 120.570 0.015 0.000 2.433 -17 I HA 0.587 4.757 4.170 -0.001 0.000 0.292 -17 I C -0.624 175.495 176.117 0.003 0.000 1.001 -17 I CA -0.432 60.874 61.300 0.010 0.000 1.119 -17 I CB 1.870 39.877 38.000 0.012 0.000 1.289 -17 I HN 0.556 nan 8.210 nan 0.000 0.438 -16 S N 4.499 120.200 115.700 0.001 0.000 2.634 -16 S HA 0.748 5.217 4.470 -0.001 0.000 0.296 -16 S C 0.334 174.932 174.600 -0.003 0.000 1.104 -16 S CA -0.454 57.745 58.200 -0.002 0.000 0.920 -16 S CB 1.285 64.484 63.200 -0.002 0.000 1.111 -16 S HN 0.999 nan 8.310 nan 0.000 0.493 -4 L N 4.785 126.036 121.223 0.048 0.000 2.456 -4 L HA 0.352 4.692 4.340 -0.001 0.000 0.272 -4 L C -1.981 174.973 176.870 0.141 0.000 1.189 -4 L CA -1.597 53.280 54.840 0.062 0.000 0.846 -4 L CB 0.109 42.186 42.059 0.030 0.000 1.111 -4 L HN 0.506 nan 8.230 nan 0.000 0.475 -3 P HA 0.007 nan 4.420 nan 0.000 0.262 -3 P C -0.970 176.426 177.300 0.159 0.000 1.182 -3 P CA 0.609 63.768 63.100 0.098 0.000 0.761 -3 P CB 0.329 32.055 31.700 0.044 0.000 0.795 -2 H N 0.817 119.885 119.070 -0.004 0.000 2.902 -2 H HA 0.639 5.194 4.556 -0.001 0.000 0.297 -2 H C -0.149 175.178 175.328 -0.002 0.000 1.406 -2 H CA -0.489 55.555 56.048 -0.006 0.000 1.134 -2 H CB 0.814 30.569 29.762 -0.012 0.000 1.833 -2 H HN 0.740 nan 8.280 nan 0.000 0.527 302 T N 1.291 115.868 114.554 0.039 0.000 2.841 302 T HA 0.669 5.019 4.350 -0.001 0.000 0.285 302 T C -0.691 174.042 174.700 0.055 0.000 0.991 302 T CA -0.048 62.084 62.100 0.054 0.000 0.966 302 T CB 0.618 69.527 68.868 0.067 0.000 0.962 302 T HN 0.510 nan 8.240 nan 0.000 0.438 303 I N 3.405 124.012 120.570 0.061 0.000 2.498 303 I HA 0.625 4.795 4.170 -0.001 0.000 0.290 303 I C -0.206 175.959 176.117 0.080 0.000 1.032 303 I CA -1.245 60.094 61.300 0.066 0.000 1.073 303 I CB 1.994 40.032 38.000 0.064 0.000 1.251 303 I HN 0.403 nan 8.210 nan 0.000 0.426 304 V N 2.503 122.468 119.914 0.087 0.000 2.960 304 V HA 1.045 5.164 4.120 -0.001 0.000 0.315 304 V C -0.466 175.694 176.094 0.110 0.000 1.087 304 V CA -0.631 61.730 62.300 0.101 0.000 0.982 304 V CB 1.799 33.684 31.823 0.103 0.000 1.039 304 V HN 0.869 nan 8.190 nan 0.000 0.437 305 A N 3.344 126.238 122.820 0.124 0.000 2.517 305 A HA 0.927 5.246 4.320 -0.001 0.000 0.297 305 A C -1.233 176.439 177.584 0.146 0.000 1.050 305 A CA -0.516 51.598 52.037 0.129 0.000 0.694 305 A CB 1.595 20.666 19.000 0.118 0.000 1.277 305 A HN 2.150 nan 8.150 nan 0.000 0.400 306 L N -1.232 120.090 121.223 0.165 0.000 2.469 306 L HA 0.784 5.124 4.340 -0.001 0.000 0.256 306 L C -0.698 176.291 176.870 0.198 0.000 1.006 306 L CA -0.860 54.099 54.840 0.198 0.000 0.832 306 L CB 1.498 43.724 42.059 0.279 0.000 1.421 306 L HN 0.497 nan 8.230 nan 0.000 0.410 307 K N 1.089 121.617 120.400 0.213 0.000 2.159 307 K HA 0.632 4.952 4.320 -0.001 0.000 0.266 307 K C -1.512 175.250 176.600 0.270 0.000 0.975 307 K CA -0.602 55.768 56.287 0.139 0.000 0.865 307 K CB 1.515 34.070 32.500 0.092 0.000 1.087 307 K HN 0.715 nan 8.250 nan 0.000 0.446 308 Y N -0.118 120.285 120.300 0.170 0.000 2.602 308 Y HA 0.558 5.108 4.550 -0.001 0.000 0.342 308 Y C -2.987 172.971 175.900 0.097 0.000 1.029 308 Y CA -3.925 54.246 58.100 0.117 0.000 1.080 308 Y CB 0.251 38.764 38.460 0.088 0.000 1.284 308 Y HN 0.397 nan 8.280 nan 0.000 0.485 309 P HA 0.178 nan 4.420 nan 0.000 0.263 309 P C 0.635 178.100 177.300 0.275 0.000 1.195 309 P CA 1.906 65.142 63.100 0.226 0.000 0.762 309 P CB 0.597 32.406 31.700 0.182 0.000 0.799 310 G N 2.021 110.901 108.800 0.134 0.000 2.203 310 G HA2 -0.036 3.923 3.960 -0.001 0.000 0.263 310 G HA3 -0.036 3.923 3.960 -0.001 0.000 0.263 310 G C 0.407 175.379 174.900 0.119 0.000 1.012 310 G CA -0.024 45.196 45.100 0.200 0.000 0.749 310 G HN 0.958 nan 8.290 nan 0.000 0.512 311 G N -2.707 105.845 108.800 -0.414 0.000 2.608 311 G HA2 0.739 4.699 3.960 -0.001 0.000 0.291 311 G HA3 0.739 4.699 3.960 -0.001 0.000 0.291 311 G C -1.545 172.724 174.900 -1.051 0.000 1.425 311 G CA 0.167 44.605 45.100 -1.102 0.000 0.787 311 G HN 1.339 nan 8.290 nan 0.000 0.484 312 V N -0.817 118.758 119.914 -0.564 0.000 3.012 312 V HA 0.831 4.951 4.120 -0.001 0.000 0.307 312 V C -1.174 174.961 176.094 0.068 0.000 1.166 312 V CA -0.637 61.558 62.300 -0.176 0.000 0.974 312 V CB 2.065 33.869 31.823 -0.031 0.000 1.040 312 V HN 1.334 nan 8.190 nan 0.000 0.428 313 V N 6.793 126.807 119.914 0.167 0.000 2.925 313 V HA 0.832 4.952 4.120 -0.001 0.000 0.311 313 V C -0.910 175.275 176.094 0.152 0.000 1.104 313 V CA -0.484 61.935 62.300 0.199 0.000 0.954 313 V CB 2.028 34.003 31.823 0.254 0.000 1.022 313 V HN 1.054 nan 8.190 nan 0.000 0.427 314 M N 5.762 125.439 119.600 0.129 0.000 2.378 314 M HA 0.898 5.377 4.480 -0.001 0.000 0.289 314 M C -1.330 175.024 176.300 0.090 0.000 1.136 314 M CA -0.214 55.153 55.300 0.112 0.000 0.917 314 M CB 1.979 34.646 32.600 0.112 0.000 1.669 314 M HN 1.077 nan 8.290 nan 0.000 0.461 315 A N 2.604 125.473 122.820 0.082 0.000 2.587 315 A HA 1.009 5.328 4.320 -0.001 0.000 0.293 315 A C -0.969 176.649 177.584 0.056 0.000 1.087 315 A CA -0.308 51.768 52.037 0.065 0.000 0.692 315 A CB 1.954 21.000 19.000 0.075 0.000 1.291 315 A HN 1.096 nan 8.150 nan 0.000 0.407 316 G N 0.458 109.282 108.800 0.040 0.000 2.718 316 G HA2 0.560 4.520 3.960 -0.001 0.000 0.295 316 G HA3 0.560 4.520 3.960 -0.001 0.000 0.295 316 G C -1.099 173.817 174.900 0.028 0.000 1.421 316 G CA -0.119 45.000 45.100 0.032 0.000 0.902 316 G HN 0.945 nan 8.290 nan 0.000 0.501 317 D N -0.332 120.085 120.400 0.027 0.000 2.414 317 D HA 0.217 4.857 4.640 -0.001 0.000 0.251 317 D C 0.081 176.383 176.300 0.002 0.000 1.252 317 D CA -0.476 53.535 54.000 0.019 0.000 0.999 317 D CB 1.362 42.169 40.800 0.013 0.000 1.093 317 D HN 0.253 nan 8.370 nan 0.000 0.515 318 R N -0.768 119.727 120.500 -0.008 0.000 2.476 318 R HA 0.140 4.480 4.340 -0.001 0.000 0.276 318 R C 0.777 177.064 176.300 -0.022 0.000 0.941 318 R CA -0.419 55.672 56.100 -0.015 0.000 1.088 318 R CB -0.069 30.220 30.300 -0.018 0.000 1.216 318 R HN 0.491 nan 8.270 nan 0.000 0.533 319 R N 0.793 121.276 120.500 -0.029 0.000 2.531 319 R HA 0.282 4.622 4.340 -0.001 0.000 0.273 319 R C -0.676 175.598 176.300 -0.044 0.000 1.070 319 R CA 0.158 56.234 56.100 -0.040 0.000 1.112 319 R CB 0.903 31.172 30.300 -0.050 0.000 1.049 319 R HN -0.109 nan 8.270 nan 0.000 0.508 320 S N 1.151 116.819 115.700 -0.054 0.000 2.571 320 S HA 0.452 4.922 4.470 -0.001 0.000 0.284 320 S C -1.372 173.169 174.600 -0.098 0.000 1.128 320 S CA -0.597 57.562 58.200 -0.068 0.000 0.970 320 S CB 1.469 64.650 63.200 -0.031 0.000 1.039 320 S HN 0.741 nan 8.310 nan 0.000 0.485 321 T N 1.789 116.236 114.554 -0.177 0.000 2.907 321 T HA 0.633 4.982 4.350 -0.001 0.000 0.292 321 T C -1.109 173.496 174.700 -0.160 0.000 1.043 321 T CA -0.823 61.175 62.100 -0.170 0.000 1.003 321 T CB 1.733 70.487 68.868 -0.191 0.000 1.084 321 T HN 0.520 nan 8.240 nan 0.000 0.483 322 Q N 1.087 120.852 119.800 -0.058 0.000 2.464 322 Q HA 0.503 4.842 4.340 -0.001 0.000 0.256 322 Q C 0.735 176.751 176.000 0.028 0.000 1.020 322 Q CA -0.208 55.608 55.803 0.022 0.000 0.716 322 Q CB 1.135 29.889 28.738 0.027 0.000 1.230 322 Q HN 1.314 nan 8.270 nan 0.000 0.494 323 G N 2.914 111.755 108.800 0.068 0.000 2.536 323 G HA2 -0.358 3.602 3.960 -0.001 0.000 0.280 323 G HA3 -0.358 3.602 3.960 -0.001 0.000 0.280 323 G C 0.533 175.441 174.900 0.012 0.000 1.152 323 G CA 0.271 45.403 45.100 0.053 0.000 0.970 323 G HN 0.578 nan 8.290 nan 0.000 0.549 324 N N 0.695 119.398 118.700 0.005 0.000 2.392 324 N HA 0.172 4.912 4.740 -0.001 0.000 0.177 324 N C 1.152 176.650 175.510 -0.019 0.000 1.066 324 N CA 0.394 53.439 53.050 -0.009 0.000 0.895 324 N CB -0.016 38.468 38.487 -0.004 0.000 0.988 324 N HN 0.536 nan 8.380 nan 0.000 0.457 325 M N 0.904 120.495 119.600 -0.016 0.000 2.233 325 M HA 0.218 4.698 4.480 -0.001 0.000 0.350 325 M C 0.144 176.425 176.300 -0.032 0.000 1.176 325 M CA 0.014 55.302 55.300 -0.019 0.000 1.150 325 M CB 1.415 34.008 32.600 -0.011 0.000 1.530 325 M HN -0.180 nan 8.290 nan 0.000 0.459 326 I N 2.308 122.858 120.570 -0.033 0.000 2.379 326 I HA 0.004 4.174 4.170 -0.001 0.000 0.290 326 I C 1.042 177.141 176.117 -0.030 0.000 1.063 326 I CA 0.059 61.335 61.300 -0.040 0.000 1.351 326 I CB 0.980 38.957 38.000 -0.038 0.000 1.410 326 I HN 0.865 nan 8.210 nan 0.000 0.505 327 S N 3.716 119.396 115.700 -0.033 0.000 2.483 327 S HA 0.246 4.715 4.470 -0.001 0.000 0.221 327 S C 0.754 175.345 174.600 -0.015 0.000 1.030 327 S CA -0.018 58.171 58.200 -0.018 0.000 0.925 327 S CB 0.518 63.711 63.200 -0.012 0.000 0.795 327 S HN 0.650 nan 8.310 nan 0.000 0.511 328 G N 0.893 109.680 108.800 -0.022 0.000 2.667 328 G HA2 0.597 4.557 3.960 -0.001 0.000 0.298 328 G HA3 0.597 4.557 3.960 -0.001 0.000 0.298 328 G C -0.221 174.665 174.900 -0.023 0.000 1.377 328 G CA -1.128 43.963 45.100 -0.015 0.000 0.964 328 G HN 0.273 nan 8.290 nan 0.000 0.493 329 R N -0.070 120.418 120.500 -0.020 0.000 2.531 329 R HA 0.253 4.593 4.340 -0.001 0.000 0.316 329 R C 0.006 176.291 176.300 -0.026 0.000 0.955 329 R CA 0.081 56.163 56.100 -0.030 0.000 1.120 329 R CB 0.706 30.983 30.300 -0.038 0.000 1.361 329 R HN 0.474 nan 8.270 nan 0.000 0.534 330 D N 0.258 120.652 120.400 -0.010 0.000 2.500 330 D HA 0.036 4.676 4.640 -0.001 0.000 0.217 330 D C 0.278 176.584 176.300 0.010 0.000 1.159 330 D CA -0.255 53.746 54.000 0.001 0.000 0.828 330 D CB 0.194 41.000 40.800 0.010 0.000 1.039 330 D HN -0.104 nan 8.370 nan 0.000 0.512 331 V N 1.611 121.531 119.914 0.009 0.000 2.681 331 V HA -0.088 4.031 4.120 -0.001 0.000 0.306 331 V C 0.814 176.909 176.094 0.002 0.000 1.077 331 V CA 0.392 62.704 62.300 0.020 0.000 1.224 331 V CB -0.050 31.782 31.823 0.016 0.000 0.879 331 V HN 0.193 nan 8.190 nan 0.000 0.494 332 R N 4.228 124.729 120.500 0.001 0.000 2.294 332 R HA 0.422 4.762 4.340 -0.001 0.000 0.319 332 R C 0.383 176.578 176.300 -0.174 0.000 0.984 332 R CA -0.568 55.464 56.100 -0.112 0.000 0.861 332 R CB 0.760 30.966 30.300 -0.156 0.000 1.104 332 R HN 0.725 nan 8.270 nan 0.000 0.451 333 K N 2.320 122.597 120.400 -0.205 0.000 2.438 333 K HA 0.199 4.519 4.320 -0.001 0.000 0.206 333 K C -0.664 175.833 176.600 -0.172 0.000 1.081 333 K CA -0.083 56.133 56.287 -0.117 0.000 1.053 333 K CB 1.610 34.097 32.500 -0.021 0.000 0.908 333 K HN 0.229 nan 8.250 nan 0.000 0.556 334 V N 1.917 121.629 119.914 -0.337 0.000 2.448 334 V HA 0.374 4.493 4.120 -0.001 0.000 0.295 334 V C -1.244 174.594 176.094 -0.427 0.000 1.025 334 V CA -0.779 61.391 62.300 -0.216 0.000 0.859 334 V CB 0.794 32.564 31.823 -0.090 0.000 0.988 334 V HN 0.041 nan 8.190 nan 0.000 0.431 335 Y N 3.502 123.855 120.300 0.089 0.000 2.442 335 Y HA 0.568 5.118 4.550 -0.001 0.000 0.344 335 Y C 0.175 176.133 175.900 0.097 0.000 0.976 335 Y CA -1.022 57.130 58.100 0.087 0.000 1.040 335 Y CB 1.895 40.410 38.460 0.091 0.000 1.228 335 Y HN 0.473 nan 8.280 nan 0.000 0.451 336 I N 2.897 123.624 120.570 0.262 0.000 2.452 336 I HA 0.045 4.214 4.170 -0.001 0.000 0.287 336 I C 0.888 177.110 176.117 0.176 0.000 1.079 336 I CA 0.391 61.796 61.300 0.175 0.000 1.387 336 I CB 0.923 38.990 38.000 0.112 0.000 1.404 336 I HN 0.833 nan 8.210 nan 0.000 0.522 337 T N 0.130 114.788 114.554 0.174 0.000 3.022 337 T HA 0.157 4.506 4.350 -0.001 0.000 0.250 337 T C 0.045 174.776 174.700 0.052 0.000 1.060 337 T CA -0.119 62.065 62.100 0.139 0.000 1.013 337 T CB -0.030 68.986 68.868 0.246 0.000 0.982 337 T HN 0.744 nan 8.240 nan 0.000 0.508 338 D N -0.599 119.840 120.400 0.066 0.000 2.792 338 D HA 0.101 4.740 4.640 -0.001 0.000 0.335 338 D C -0.504 175.811 176.300 0.025 0.000 1.353 338 D CA -0.639 53.384 54.000 0.039 0.000 0.839 338 D CB 0.085 40.908 40.800 0.038 0.000 1.396 338 D HN -0.159 nan 8.370 nan 0.000 0.479 339 D N -1.126 119.264 120.400 -0.016 0.000 2.263 339 D HA -0.119 4.521 4.640 -0.001 0.000 0.208 339 D C 0.221 176.241 176.300 -0.467 0.000 0.971 339 D CA 1.325 55.189 54.000 -0.226 0.000 0.867 339 D CB 0.297 40.937 40.800 -0.267 0.000 0.929 339 D HN 0.324 nan 8.370 nan 0.000 0.492 340 Y N -0.348 120.026 120.300 0.123 0.000 2.707 340 Y HA 0.136 4.685 4.550 -0.001 0.000 0.249 340 Y C 0.451 176.477 175.900 0.210 0.000 1.166 340 Y CA -0.371 57.829 58.100 0.166 0.000 1.184 340 Y CB 0.918 39.505 38.460 0.212 0.000 1.240 340 Y HN -0.189 nan 8.280 nan 0.000 0.547 341 T N -1.864 112.857 114.554 0.278 0.000 2.868 341 T HA 0.918 5.268 4.350 -0.001 0.000 0.306 341 T C -0.921 173.921 174.700 0.236 0.000 1.224 341 T CA -0.685 61.594 62.100 0.299 0.000 1.012 341 T CB 2.093 71.176 68.868 0.359 0.000 1.221 341 T HN 0.089 nan 8.240 nan 0.000 0.499 342 A N 1.381 124.349 122.820 0.247 0.000 2.539 342 A HA 0.968 5.288 4.320 -0.001 0.000 0.296 342 A C -0.128 177.596 177.584 0.232 0.000 1.073 342 A CA -0.681 51.489 52.037 0.222 0.000 0.700 342 A CB 1.666 20.768 19.000 0.171 0.000 1.296 342 A HN 1.706 nan 8.150 nan 0.000 0.405 343 T N -1.237 113.454 114.554 0.228 0.000 2.893 343 T HA 0.775 5.125 4.350 -0.001 0.000 0.293 343 T C -0.112 174.687 174.700 0.165 0.000 1.027 343 T CA -0.113 62.100 62.100 0.187 0.000 0.988 343 T CB 1.783 70.741 68.868 0.151 0.000 1.043 343 T HN 1.696 nan 8.240 nan 0.000 0.461 344 G N 1.807 110.683 108.800 0.127 0.000 2.530 344 G HA2 0.680 4.639 3.960 -0.001 0.000 0.316 344 G HA3 0.680 4.639 3.960 -0.001 0.000 0.316 344 G C -1.014 173.939 174.900 0.089 0.000 1.298 344 G CA -0.931 44.226 45.100 0.095 0.000 0.948 344 G HN 0.902 nan 8.290 nan 0.000 0.486 345 I N 1.682 122.300 120.570 0.080 0.000 2.436 345 I HA 0.582 4.752 4.170 -0.001 0.000 0.289 345 I C 0.293 176.429 176.117 0.032 0.000 1.010 345 I CA -0.843 60.486 61.300 0.049 0.000 1.098 345 I CB 2.174 40.198 38.000 0.040 0.000 1.266 345 I HN 0.572 nan 8.210 nan 0.000 0.434 346 A N 4.250 127.083 122.820 0.022 0.000 2.337 346 A HA 1.018 5.337 4.320 -0.001 0.000 0.331 346 A C 0.182 177.767 177.584 0.001 0.000 1.137 346 A CA 0.116 52.167 52.037 0.023 0.000 0.807 346 A CB 1.545 20.567 19.000 0.038 0.000 1.250 346 A HN 1.025 nan 8.150 nan 0.000 0.468 347 G N -0.626 108.188 108.800 0.022 0.000 2.292 347 G HA2 0.302 4.261 3.960 -0.001 0.000 0.194 347 G HA3 0.302 4.261 3.960 -0.001 0.000 0.194 347 G C -0.316 174.612 174.900 0.046 0.000 1.329 347 G CA -0.065 45.039 45.100 0.007 0.000 1.100 347 G HN 1.146 nan 8.290 nan 0.000 0.470 348 T N 1.822 116.371 114.554 -0.008 0.000 2.870 348 T HA 0.495 4.845 4.350 -0.001 0.000 0.300 348 T C 1.700 176.409 174.700 0.016 0.000 0.989 348 T CA 0.878 62.992 62.100 0.023 0.000 1.139 348 T CB 1.428 70.276 68.868 -0.032 0.000 0.920 348 T HN 1.476 nan 8.240 nan 0.000 0.537 349 A N 3.297 126.148 122.820 0.051 0.000 1.902 349 A HA 0.064 4.384 4.320 -0.001 0.000 0.217 349 A C 2.518 180.123 177.584 0.035 0.000 1.181 349 A CA 1.595 53.657 52.037 0.042 0.000 0.623 349 A CB -1.048 17.980 19.000 0.047 0.000 0.818 349 A HN 0.932 nan 8.150 nan 0.000 0.443 350 A N -0.531 122.306 122.820 0.029 0.000 1.902 350 A HA -0.001 4.319 4.320 -0.001 0.000 0.217 350 A C 2.222 179.821 177.584 0.026 0.000 1.181 350 A CA 1.836 53.892 52.037 0.033 0.000 0.623 350 A CB -0.937 18.081 19.000 0.030 0.000 0.818 350 A HN 0.420 nan 8.150 nan 0.000 0.443 351 V N -0.135 119.766 119.914 -0.021 0.000 2.358 351 V HA -0.217 3.902 4.120 -0.001 0.000 0.246 351 V C 3.025 179.029 176.094 -0.151 0.000 1.047 351 V CA 1.850 64.097 62.300 -0.088 0.000 1.035 351 V CB -1.310 30.388 31.823 -0.208 0.000 0.658 351 V HN 0.607 nan 8.190 nan 0.000 0.452 352 A N -0.223 122.521 122.820 -0.127 0.000 1.902 352 A HA -0.177 4.142 4.320 -0.001 0.000 0.217 352 A C 2.484 180.120 177.584 0.087 0.000 1.181 352 A CA 2.038 54.030 52.037 -0.075 0.000 0.623 352 A CB -0.794 18.192 19.000 -0.023 0.000 0.818 352 A HN 0.363 nan 8.150 nan 0.000 0.443 353 V N 0.059 120.036 119.914 0.106 0.000 2.407 353 V HA -0.248 3.872 4.120 -0.001 0.000 0.248 353 V C 2.164 178.326 176.094 0.113 0.000 1.055 353 V CA 2.806 65.185 62.300 0.132 0.000 1.049 353 V CB -0.572 31.319 31.823 0.114 0.000 0.662 353 V HN 0.714 nan 8.190 nan 0.000 0.455 354 E N -0.683 119.606 120.200 0.148 0.000 2.077 354 E HA -0.178 4.171 4.350 -0.001 0.000 0.193 354 E C 2.025 178.780 176.600 0.258 0.000 0.989 354 E CA 1.650 58.157 56.400 0.179 0.000 0.800 354 E CB -0.227 29.589 29.700 0.195 0.000 0.746 354 E HN 0.669 nan 8.360 nan 0.000 0.452 355 F N 0.715 120.676 119.950 0.019 0.000 2.134 355 F HA -0.139 4.387 4.527 -0.001 0.000 0.299 355 F C 2.313 178.138 175.800 0.042 0.000 1.097 355 F CA 1.064 59.073 58.000 0.015 0.000 1.264 355 F CB -0.883 38.103 39.000 -0.023 0.000 1.001 355 F HN 0.011 nan 8.300 nan 0.000 0.479 356 A N -0.369 122.593 122.820 0.236 0.000 1.902 356 A HA -0.203 4.117 4.320 -0.001 0.000 0.217 356 A C 2.385 180.012 177.584 0.071 0.000 1.181 356 A CA 1.720 53.855 52.037 0.164 0.000 0.623 356 A CB -0.726 18.369 19.000 0.158 0.000 0.818 356 A HN 0.297 nan 8.150 nan 0.000 0.443 357 R N -1.152 119.345 120.500 -0.006 0.000 2.075 357 R HA -0.092 4.248 4.340 -0.001 0.000 0.232 357 R C 2.096 178.411 176.300 0.024 0.000 1.126 357 R CA 1.494 57.572 56.100 -0.038 0.000 0.963 357 R CB -0.369 29.899 30.300 -0.055 0.000 0.858 357 R HN 0.469 nan 8.270 nan 0.000 0.435 358 L N -0.226 121.040 121.223 0.072 0.000 2.017 358 L HA -0.193 4.147 4.340 -0.001 0.000 0.208 358 L C 1.986 178.934 176.870 0.132 0.000 1.073 358 L CA 1.744 56.648 54.840 0.106 0.000 0.745 358 L CB -0.742 41.343 42.059 0.044 0.000 0.894 358 L HN 0.190 nan 8.230 nan 0.000 0.432 359 Y N 0.119 120.400 120.300 -0.031 0.000 2.274 359 Y HA -0.151 4.399 4.550 -0.001 0.000 0.290 359 Y C 2.280 178.173 175.900 -0.012 0.000 1.145 359 Y CA 1.265 59.345 58.100 -0.033 0.000 1.203 359 Y CB -0.510 37.930 38.460 -0.034 0.000 0.984 359 Y HN 0.271 nan 8.280 nan 0.000 0.533 360 A N -1.109 121.712 122.820 0.003 0.000 1.929 360 A HA -0.072 4.248 4.320 -0.001 0.000 0.216 360 A C 2.348 179.848 177.584 -0.139 0.000 1.176 360 A CA 1.606 53.579 52.037 -0.107 0.000 0.628 360 A CB -1.130 17.852 19.000 -0.030 0.000 0.816 360 A HN 0.284 nan 8.150 nan 0.000 0.444 361 V N 0.085 119.924 119.914 -0.125 0.000 2.358 361 V HA -0.241 3.879 4.120 -0.001 0.000 0.246 361 V C 2.559 178.546 176.094 -0.178 0.000 1.047 361 V CA 2.368 64.531 62.300 -0.229 0.000 1.035 361 V CB -0.608 30.965 31.823 -0.416 0.000 0.658 361 V HN 0.800 nan 8.190 nan 0.000 0.452 362 E N -0.027 120.140 120.200 -0.055 0.000 2.118 362 E HA -0.248 4.102 4.350 -0.001 0.000 0.195 362 E C 1.950 178.538 176.600 -0.021 0.000 0.992 362 E CA 1.460 57.886 56.400 0.043 0.000 0.804 362 E CB -0.195 29.546 29.700 0.069 0.000 0.741 362 E HN 0.380 nan 8.360 nan 0.000 0.458 363 L N 0.922 122.032 121.223 -0.188 0.000 2.044 363 L HA -0.036 4.303 4.340 -0.001 0.000 0.205 363 L C 2.349 179.201 176.870 -0.030 0.000 1.075 363 L CA 2.020 56.749 54.840 -0.184 0.000 0.747 363 L CB -0.675 41.167 42.059 -0.361 0.000 0.903 363 L HN 0.257 nan 8.230 nan 0.000 0.435 364 E N -1.879 118.295 120.200 -0.044 0.000 2.208 364 E HA -0.263 4.087 4.350 -0.001 0.000 0.193 364 E C 2.092 178.705 176.600 0.022 0.000 0.988 364 E CA 0.734 57.125 56.400 -0.015 0.000 0.828 364 E CB 0.061 29.730 29.700 -0.051 0.000 0.763 364 E HN 0.594 nan 8.360 nan 0.000 0.478 365 H N -0.975 118.050 119.070 -0.075 0.000 2.326 365 H HA -0.185 4.371 4.556 -0.001 0.000 0.301 365 H C 1.800 177.134 175.328 0.010 0.000 1.081 365 H CA 2.129 58.141 56.048 -0.060 0.000 1.334 365 H CB -0.264 29.469 29.762 -0.048 0.000 1.385 365 H HN 0.261 nan 8.280 nan 0.000 0.504 366 Y N 1.027 121.365 120.300 0.063 0.000 2.274 366 Y HA -0.175 4.375 4.550 -0.000 0.000 0.290 366 Y C 2.581 178.450 175.900 -0.052 0.000 1.145 366 Y CA 1.886 59.987 58.100 0.001 0.000 1.203 366 Y CB -0.065 38.403 38.460 0.012 0.000 0.984 366 Y HN 0.411 nan 8.280 nan 0.000 0.533 367 E N 0.148 120.423 120.200 0.124 0.000 2.072 367 E HA -0.214 4.135 4.350 -0.001 0.000 0.191 367 E C 1.993 178.546 176.600 -0.078 0.000 0.985 367 E CA 1.318 57.745 56.400 0.046 0.000 0.801 367 E CB -0.016 29.723 29.700 0.064 0.000 0.750 367 E HN 0.476 nan 8.360 nan 0.000 0.452 368 K N 0.131 120.463 120.400 -0.113 0.000 2.097 368 K HA -0.077 4.243 4.320 -0.001 0.000 0.205 368 K C 2.268 178.740 176.600 -0.213 0.000 1.050 368 K CA 0.920 57.117 56.287 -0.150 0.000 0.938 368 K CB -0.026 32.377 32.500 -0.161 0.000 0.718 368 K HN 0.204 nan 8.250 nan 0.000 0.442 369 L N 0.850 121.890 121.223 -0.306 0.000 2.093 369 L HA -0.132 4.208 4.340 -0.001 0.000 0.208 369 L C 1.747 178.432 176.870 -0.309 0.000 1.085 369 L CA 1.012 55.657 54.840 -0.326 0.000 0.755 369 L CB -0.083 41.742 42.059 -0.390 0.000 0.904 369 L HN 0.129 nan 8.230 nan 0.000 0.435 370 E N -0.515 119.449 120.200 -0.393 0.000 2.498 370 E HA 0.125 4.475 4.350 -0.001 0.000 0.203 370 E C 1.488 177.974 176.600 -0.191 0.000 1.013 370 E CA 0.703 56.887 56.400 -0.360 0.000 0.927 370 E CB 0.807 30.111 29.700 -0.660 0.000 1.012 370 E HN 0.401 nan 8.360 nan 0.000 0.482 371 G N 1.347 110.060 108.800 -0.144 0.000 2.189 371 G HA2 -0.280 3.679 3.960 -0.001 0.000 0.267 371 G HA3 -0.280 3.679 3.960 -0.001 0.000 0.267 371 G C 0.219 175.108 174.900 -0.018 0.000 0.975 371 G CA 0.765 45.823 45.100 -0.069 0.000 0.644 371 G HN 0.298 nan 8.290 nan 0.000 0.537 372 V N 1.313 121.228 119.914 0.002 0.000 2.851 372 V HA 0.744 4.864 4.120 -0.001 0.000 0.307 372 V C -2.259 173.934 176.094 0.165 0.000 1.129 372 V CA -1.543 60.804 62.300 0.079 0.000 0.932 372 V CB 2.692 34.566 31.823 0.085 0.000 1.024 372 V HN 0.093 nan 8.190 nan 0.000 0.426 373 P HA 0.188 nan 4.420 nan 0.000 0.272 373 P C -0.612 176.762 177.300 0.123 0.000 1.223 373 P CA -0.370 62.828 63.100 0.163 0.000 0.784 373 P CB 0.766 32.547 31.700 0.135 0.000 0.923 374 L N 2.383 123.608 121.223 0.002 0.000 2.483 374 L HA 0.092 4.432 4.340 -0.001 0.000 0.276 374 L C 1.425 178.212 176.870 -0.139 0.000 1.213 374 L CA 0.686 55.400 54.840 -0.210 0.000 0.843 374 L CB -0.496 41.340 42.059 -0.373 0.000 1.107 374 L HN 0.563 nan 8.230 nan 0.000 0.487 375 T N 0.038 114.485 114.554 -0.179 0.000 2.802 375 T HA 0.030 4.380 4.350 -0.001 0.000 0.305 375 T C 1.239 175.866 174.700 -0.122 0.000 1.053 375 T CA -0.176 61.816 62.100 -0.179 0.000 1.058 375 T CB 0.171 68.927 68.868 -0.187 0.000 0.988 375 T HN 0.397 nan 8.240 nan 0.000 0.539 376 F N 1.887 121.750 119.950 -0.146 0.000 2.091 376 F HA -0.037 4.490 4.527 -0.001 0.000 0.299 376 F C 2.656 178.383 175.800 -0.121 0.000 1.103 376 F CA 1.914 59.860 58.000 -0.090 0.000 1.228 376 F CB -1.119 37.840 39.000 -0.069 0.000 0.984 376 F HN 0.771 nan 8.300 nan 0.000 0.477 377 A N -0.032 122.685 122.820 -0.171 0.000 1.978 377 A HA -0.116 4.203 4.320 -0.001 0.000 0.220 377 A C 2.476 179.851 177.584 -0.348 0.000 1.170 377 A CA 1.789 53.656 52.037 -0.284 0.000 0.636 377 A CB -1.772 17.132 19.000 -0.160 0.000 0.810 377 A HN 0.526 nan 8.150 nan 0.000 0.448 378 G N -0.479 108.150 108.800 -0.286 0.000 2.403 378 G HA2 -0.155 3.804 3.960 -0.001 0.000 0.216 378 G HA3 -0.155 3.804 3.960 -0.001 0.000 0.216 378 G C 1.634 176.357 174.900 -0.294 0.000 1.154 378 G CA 0.865 45.797 45.100 -0.281 0.000 0.784 378 G HN 0.582 nan 8.290 nan 0.000 0.538 379 K N -0.014 120.192 120.400 -0.323 0.000 2.097 379 K HA 0.044 4.364 4.320 -0.001 0.000 0.206 379 K C 2.358 178.851 176.600 -0.177 0.000 1.049 379 K CA 0.773 56.919 56.287 -0.235 0.000 0.933 379 K CB -0.203 32.142 32.500 -0.259 0.000 0.717 379 K HN 0.320 nan 8.250 nan 0.000 0.442 380 I N 1.573 121.904 120.570 -0.399 0.000 2.142 380 I HA -0.295 3.874 4.170 -0.001 0.000 0.240 380 I C 2.401 178.354 176.117 -0.274 0.000 1.078 380 I CA 0.995 62.095 61.300 -0.333 0.000 1.343 380 I CB -0.362 37.255 38.000 -0.639 0.000 1.046 380 I HN 0.251 nan 8.210 nan 0.000 0.405 381 N N 0.824 119.297 118.700 -0.379 0.000 2.149 381 N HA -0.237 4.502 4.740 -0.001 0.000 0.188 381 N C 2.013 177.453 175.510 -0.116 0.000 1.019 381 N CA 1.457 54.349 53.050 -0.263 0.000 0.857 381 N CB -0.054 38.295 38.487 -0.231 0.000 0.997 381 N HN 0.193 nan 8.380 nan 0.000 0.426 382 R N 0.634 121.076 120.500 -0.097 0.000 2.075 382 R HA -0.020 4.320 4.340 -0.001 0.000 0.232 382 R C 2.192 178.481 176.300 -0.018 0.000 1.126 382 R CA 0.702 56.785 56.100 -0.028 0.000 0.963 382 R CB -0.721 29.577 30.300 -0.004 0.000 0.858 382 R HN 0.149 nan 8.270 nan 0.000 0.435 383 L N 0.309 121.499 121.223 -0.056 0.000 2.046 383 L HA 0.003 4.342 4.340 -0.001 0.000 0.208 383 L C 2.054 178.689 176.870 -0.392 0.000 1.077 383 L CA 2.191 56.801 54.840 -0.382 0.000 0.747 383 L CB -0.969 40.646 42.059 -0.740 0.000 0.896 383 L HN 0.274 nan 8.230 nan 0.000 0.432 384 A N -0.462 122.260 122.820 -0.163 0.000 1.940 384 A HA -0.202 4.118 4.320 -0.001 0.000 0.219 384 A C 2.276 179.886 177.584 0.043 0.000 1.176 384 A CA 2.141 54.231 52.037 0.089 0.000 0.631 384 A CB -0.840 18.389 19.000 0.383 0.000 0.814 384 A HN 0.509 nan 8.150 nan 0.000 0.446 385 I N -0.809 119.761 120.570 0.001 0.000 2.252 385 I HA -0.284 3.885 4.170 -0.001 0.000 0.245 385 I C 2.727 178.819 176.117 -0.042 0.000 1.102 385 I CA 1.388 62.688 61.300 -0.001 0.000 1.385 385 I CB -0.259 37.735 38.000 -0.009 0.000 1.064 385 I HN 0.338 nan 8.210 nan 0.000 0.414 386 M N -0.428 119.108 119.600 -0.107 0.000 2.086 386 M HA -0.199 4.280 4.480 -0.001 0.000 0.261 386 M C 2.411 178.659 176.300 -0.087 0.000 1.067 386 M CA 1.585 56.774 55.300 -0.184 0.000 1.116 386 M CB -0.468 31.936 32.600 -0.328 0.000 1.348 386 M HN 0.094 nan 8.290 nan 0.000 0.407 387 V N 0.235 120.126 119.914 -0.039 0.000 2.233 387 V HA -0.302 3.817 4.120 -0.001 0.000 0.247 387 V C 2.476 178.629 176.094 0.098 0.000 1.050 387 V CA 2.008 64.367 62.300 0.097 0.000 1.010 387 V CB -0.840 30.985 31.823 0.004 0.000 0.637 387 V HN 0.485 nan 8.190 nan 0.000 0.444 388 R N 0.429 120.974 120.500 0.075 0.000 2.117 388 R HA -0.176 4.164 4.340 -0.001 0.000 0.243 388 R C 1.989 178.321 176.300 0.053 0.000 1.143 388 R CA 1.796 57.940 56.100 0.073 0.000 0.968 388 R CB -0.723 29.622 30.300 0.076 0.000 0.863 388 R HN 0.578 nan 8.270 nan 0.000 0.444 389 G N -0.488 108.333 108.800 0.036 0.000 2.956 389 G HA2 -0.169 3.791 3.960 -0.001 0.000 0.207 389 G HA3 -0.169 3.791 3.960 -0.001 0.000 0.207 389 G C 0.774 175.703 174.900 0.048 0.000 1.162 389 G CA 0.104 45.218 45.100 0.023 0.000 0.796 389 G HN 0.361 nan 8.290 nan 0.000 0.527 390 N N -0.514 118.240 118.700 0.090 0.000 2.171 390 N HA 0.092 4.832 4.740 -0.001 0.000 0.212 390 N C 1.705 177.259 175.510 0.072 0.000 1.184 390 N CA -0.372 52.752 53.050 0.124 0.000 0.888 390 N CB 0.120 38.770 38.487 0.272 0.000 1.038 390 N HN 0.077 nan 8.380 nan 0.000 0.517 391 L N 1.003 122.259 121.223 0.055 0.000 2.021 391 L HA -0.080 4.259 4.340 -0.001 0.000 0.215 391 L C 2.049 178.931 176.870 0.021 0.000 1.074 391 L CA 2.251 57.112 54.840 0.035 0.000 0.760 391 L CB -1.081 40.997 42.059 0.032 0.000 0.889 391 L HN 0.222 nan 8.230 nan 0.000 0.433 392 A N -0.856 121.976 122.820 0.020 0.000 1.908 392 A HA -0.142 4.178 4.320 -0.001 0.000 0.218 392 A C 2.406 179.995 177.584 0.008 0.000 1.181 392 A CA 2.081 54.124 52.037 0.011 0.000 0.627 392 A CB -1.164 17.841 19.000 0.010 0.000 0.818 392 A HN 0.595 nan 8.150 nan 0.000 0.445 393 A N -0.555 122.274 122.820 0.015 0.000 1.968 393 A HA 0.298 4.618 4.320 -0.001 0.000 0.217 393 A C 2.400 179.981 177.584 -0.005 0.000 1.169 393 A CA 1.644 53.687 52.037 0.010 0.000 0.638 393 A CB -0.756 18.260 19.000 0.027 0.000 0.812 393 A HN 0.997 nan 8.150 nan 0.000 0.446 394 A N -0.785 122.033 122.820 -0.004 0.000 1.969 394 A HA -0.037 4.283 4.320 -0.001 0.000 0.218 394 A C 2.040 179.610 177.584 -0.024 0.000 1.169 394 A CA 1.580 53.603 52.037 -0.023 0.000 0.635 394 A CB -0.430 18.560 19.000 -0.017 0.000 0.810 394 A HN 0.401 nan 8.150 nan 0.000 0.445 395 M N -0.324 119.267 119.600 -0.014 0.000 2.358 395 M HA -0.112 4.367 4.480 -0.001 0.000 0.264 395 M C 1.371 177.658 176.300 -0.021 0.000 1.064 395 M CA 1.193 56.483 55.300 -0.015 0.000 1.093 395 M CB -1.064 31.531 32.600 -0.008 0.000 1.401 395 M HN 0.524 nan 8.290 nan 0.000 0.440 396 Q N -0.808 118.979 119.800 -0.021 0.000 2.220 396 Q HA 0.300 4.640 4.340 -0.001 0.000 0.205 396 Q C 1.016 176.995 176.000 -0.035 0.000 0.865 396 Q CA 0.325 56.114 55.803 -0.024 0.000 0.960 396 Q CB 0.511 29.240 28.738 -0.015 0.000 1.097 396 Q HN 0.680 nan 8.270 nan 0.000 0.493 397 G N 0.920 109.691 108.800 -0.048 0.000 2.175 397 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.244 397 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.244 397 G C 0.222 175.078 174.900 -0.073 0.000 0.982 397 G CA -0.371 44.686 45.100 -0.071 0.000 0.641 397 G HN 0.338 nan 8.290 nan 0.000 0.527 398 L N 1.217 122.406 121.223 -0.056 0.000 2.536 398 L HA 0.533 4.872 4.340 -0.001 0.000 0.242 398 L C 0.451 177.265 176.870 -0.093 0.000 1.280 398 L CA -0.477 54.327 54.840 -0.060 0.000 1.221 398 L CB 0.334 42.374 42.059 -0.031 0.000 1.449 398 L HN 0.282 nan 8.230 nan 0.000 0.405 399 L N 1.732 122.890 121.223 -0.108 0.000 2.282 399 L HA 0.763 5.103 4.340 -0.001 0.000 0.288 399 L C -0.070 176.697 176.870 -0.172 0.000 1.033 399 L CA -0.003 54.763 54.840 -0.123 0.000 0.807 399 L CB 1.329 43.336 42.059 -0.087 0.000 1.209 399 L HN 0.266 nan 8.230 nan 0.000 0.423 400 A N 5.680 128.344 122.820 -0.261 0.000 2.319 400 A HA 0.707 5.026 4.320 -0.001 0.000 0.310 400 A C -1.492 175.978 177.584 -0.191 0.000 1.152 400 A CA -0.450 51.395 52.037 -0.319 0.000 0.783 400 A CB 1.079 19.637 19.000 -0.735 0.000 1.184 400 A HN 0.670 nan 8.150 nan 0.000 0.474 401 L N 5.516 126.687 121.223 -0.087 0.000 2.318 401 L HA 0.544 4.884 4.340 -0.001 0.000 0.277 401 L C -2.287 174.602 176.870 0.031 0.000 1.008 401 L CA -1.486 53.351 54.840 -0.004 0.000 0.846 401 L CB 2.144 44.218 42.059 0.024 0.000 1.220 401 L HN 0.500 nan 8.230 nan 0.000 0.423 402 P HA 0.309 nan 4.420 nan 0.000 0.284 402 P C -1.501 175.928 177.300 0.215 0.000 1.258 402 P CA -0.688 62.456 63.100 0.073 0.000 0.824 402 P CB 2.273 33.930 31.700 -0.070 0.000 1.038 403 L N 2.906 124.237 121.223 0.181 0.000 2.356 403 L HA 0.533 4.873 4.340 -0.001 0.000 0.277 403 L C -1.181 175.822 176.870 0.222 0.000 0.996 403 L CA -0.917 54.053 54.840 0.218 0.000 0.822 403 L CB 1.404 43.552 42.059 0.148 0.000 1.256 403 L HN 0.211 nan 8.230 nan 0.000 0.413 404 L N 4.987 126.383 121.223 0.289 0.000 2.322 404 L HA 0.930 5.270 4.340 -0.001 0.000 0.281 404 L C -0.727 176.307 176.870 0.274 0.000 1.014 404 L CA -0.092 54.917 54.840 0.280 0.000 0.815 404 L CB 1.562 43.829 42.059 0.347 0.000 1.247 404 L HN 0.758 nan 8.230 nan 0.000 0.421 405 A N 3.295 126.271 122.820 0.260 0.000 2.355 405 A HA 0.953 5.273 4.320 -0.001 0.000 0.317 405 A C -0.320 177.435 177.584 0.285 0.000 1.094 405 A CA 0.122 52.299 52.037 0.234 0.000 0.764 405 A CB 1.315 20.420 19.000 0.174 0.000 1.230 405 A HN 0.991 nan 8.150 nan 0.000 0.448 406 G N -0.392 108.553 108.800 0.242 0.000 2.677 406 G HA2 0.517 4.477 3.960 -0.001 0.000 0.291 406 G HA3 0.517 4.477 3.960 -0.001 0.000 0.291 406 G C -2.051 172.870 174.900 0.036 0.000 1.435 406 G CA -0.434 44.819 45.100 0.256 0.000 0.826 406 G HN 0.850 nan 8.290 nan 0.000 0.491 407 Y N 0.975 121.284 120.300 0.015 0.000 2.335 407 Y HA 0.559 5.109 4.550 -0.001 0.000 0.338 407 Y C -0.881 174.908 175.900 -0.185 0.000 0.977 407 Y CA -0.826 57.229 58.100 -0.074 0.000 1.114 407 Y CB 2.145 40.676 38.460 0.119 0.000 1.182 407 Y HN 0.429 nan 8.280 nan 0.000 0.463 408 D N 6.659 126.646 120.400 -0.689 0.000 2.412 408 D HA 0.129 4.769 4.640 -0.001 0.000 0.224 408 D C 1.195 177.239 176.300 -0.426 0.000 1.093 408 D CA -0.248 53.479 54.000 -0.455 0.000 0.850 408 D CB 0.561 41.080 40.800 -0.468 0.000 1.046 408 D HN 0.699 nan 8.370 nan 0.000 0.507 409 I N 1.393 121.850 120.570 -0.188 0.000 2.286 409 I HA -0.199 3.971 4.170 -0.001 0.000 0.248 409 I C 0.969 176.989 176.117 -0.163 0.000 1.115 409 I CA 1.018 62.225 61.300 -0.156 0.000 1.392 409 I CB -0.454 37.400 38.000 -0.242 0.000 1.065 409 I HN 0.265 nan 8.210 nan 0.000 0.418 410 H N 2.054 121.051 119.070 -0.122 0.000 2.546 410 H HA 0.355 4.910 4.556 -0.001 0.000 0.277 410 H C 1.357 176.632 175.328 -0.089 0.000 1.004 410 H CA 0.307 56.309 56.048 -0.077 0.000 1.231 410 H CB -0.429 29.307 29.762 -0.043 0.000 1.382 410 H HN 0.502 nan 8.280 nan 0.000 0.580 411 A N 0.668 123.460 122.820 -0.046 0.000 2.498 411 A HA 0.127 4.446 4.320 -0.001 0.000 0.239 411 A C 1.725 179.267 177.584 -0.071 0.000 1.068 411 A CA 0.379 52.364 52.037 -0.086 0.000 0.766 411 A CB 0.162 19.051 19.000 -0.186 0.000 1.003 411 A HN 0.517 nan 8.150 nan 0.000 0.497 412 S N 1.064 116.736 115.700 -0.046 0.000 2.368 412 S HA -0.116 4.354 4.470 -0.001 0.000 0.225 412 S C 0.624 175.203 174.600 -0.036 0.000 1.030 412 S CA 1.346 59.527 58.200 -0.032 0.000 0.999 412 S CB -0.260 62.929 63.200 -0.019 0.000 0.844 412 S HN 0.825 nan 8.310 nan 0.000 0.459 413 D N 2.048 122.418 120.400 -0.049 0.000 2.303 413 D HA 0.259 4.899 4.640 -0.001 0.000 0.236 413 D C -1.920 174.345 176.300 -0.058 0.000 1.068 413 D CA -2.230 51.747 54.000 -0.038 0.000 0.830 413 D CB 2.148 42.931 40.800 -0.029 0.000 1.109 413 D HN 0.001 nan 8.370 nan 0.000 0.496 414 P HA -0.146 nan 4.420 nan 0.000 0.217 414 P C 1.239 178.570 177.300 0.052 0.000 1.150 414 P CA 0.934 64.059 63.100 0.042 0.000 0.832 414 P CB 0.504 32.265 31.700 0.102 0.000 0.787 415 Q N 0.368 120.192 119.800 0.040 0.000 2.124 415 Q HA -0.075 4.264 4.340 -0.001 0.000 0.202 415 Q C 1.979 177.980 176.000 0.001 0.000 0.977 415 Q CA 1.891 57.723 55.803 0.048 0.000 0.850 415 Q CB -0.807 27.959 28.738 0.046 0.000 0.901 415 Q HN 0.392 nan 8.270 nan 0.000 0.429 416 S N -0.493 115.181 115.700 -0.044 0.000 2.605 416 S HA 0.366 4.835 4.470 -0.001 0.000 0.217 416 S C 1.727 176.225 174.600 -0.170 0.000 0.958 416 S CA 0.287 58.441 58.200 -0.075 0.000 0.919 416 S CB 0.359 63.527 63.200 -0.054 0.000 0.780 416 S HN 0.310 nan 8.310 nan 0.000 0.507 417 A N 2.056 124.716 122.820 -0.266 0.000 1.933 417 A HA 0.318 4.637 4.320 -0.001 0.000 0.218 417 A C 1.562 178.809 177.584 -0.563 0.000 1.175 417 A CA 0.885 52.583 52.037 -0.564 0.000 0.628 417 A CB -1.357 16.971 19.000 -1.120 0.000 0.814 417 A HN 0.650 nan 8.150 nan 0.000 0.444 418 G N -0.177 108.426 108.800 -0.329 0.000 2.491 418 G HA2 0.424 4.383 3.960 -0.001 0.000 0.238 418 G HA3 0.424 4.383 3.960 -0.001 0.000 0.238 418 G C -0.062 174.702 174.900 -0.227 0.000 1.277 418 G CA -0.383 44.588 45.100 -0.214 0.000 0.851 418 G HN 0.368 nan 8.290 nan 0.000 0.573 419 R N 0.964 121.335 120.500 -0.216 0.000 2.673 419 R HA 0.468 4.807 4.340 -0.001 0.000 0.281 419 R C -1.073 175.235 176.300 0.014 0.000 0.991 419 R CA -0.739 55.254 56.100 -0.179 0.000 0.896 419 R CB 2.351 32.335 30.300 -0.526 0.000 1.201 419 R HN 0.465 nan 8.270 nan 0.000 0.457 420 I N 2.126 122.732 120.570 0.060 0.000 2.478 420 I HA 0.392 4.562 4.170 -0.001 0.000 0.287 420 I C -0.663 175.519 176.117 0.108 0.000 1.042 420 I CA -1.001 60.358 61.300 0.098 0.000 1.067 420 I CB 2.392 40.422 38.000 0.049 0.000 1.233 420 I HN 0.104 nan 8.210 nan 0.000 0.431 421 V N 4.531 124.532 119.914 0.144 0.000 2.656 421 V HA 0.543 4.663 4.120 -0.001 0.000 0.307 421 V C -0.176 175.910 176.094 -0.014 0.000 1.051 421 V CA -0.534 61.800 62.300 0.058 0.000 0.893 421 V CB 2.172 34.052 31.823 0.095 0.000 0.999 421 V HN 0.844 nan 8.190 nan 0.000 0.426 422 S N 3.335 118.934 115.700 -0.169 0.000 2.568 422 S HA 0.886 5.356 4.470 -0.001 0.000 0.302 422 S C -1.120 173.243 174.600 -0.395 0.000 1.082 422 S CA -0.647 57.486 58.200 -0.112 0.000 1.009 422 S CB 1.770 64.945 63.200 -0.042 0.000 1.069 422 S HN 0.350 nan 8.310 nan 0.000 0.500 423 F N 1.051 121.045 119.950 0.074 0.000 2.540 423 F HA 0.433 4.960 4.527 -0.000 0.000 0.317 423 F C 0.115 175.938 175.800 0.039 0.000 1.104 423 F CA -0.805 57.243 58.000 0.080 0.000 0.913 423 F CB 1.730 40.780 39.000 0.083 0.000 1.170 423 F HN 0.741 nan 8.300 nan 0.000 0.450 424 D N 1.265 121.760 120.400 0.158 0.000 2.387 424 D HA 0.418 5.058 4.640 -0.001 0.000 0.251 424 D C 0.907 177.278 176.300 0.119 0.000 1.141 424 D CA -0.568 53.487 54.000 0.092 0.000 0.987 424 D CB 1.037 41.853 40.800 0.026 0.000 1.116 424 D HN 0.544 nan 8.370 nan 0.000 0.491 425 A N 0.225 123.087 122.820 0.070 0.000 2.131 425 A HA 0.110 4.430 4.320 -0.001 0.000 0.220 425 A C 1.876 179.500 177.584 0.068 0.000 1.158 425 A CA 1.552 53.625 52.037 0.061 0.000 0.665 425 A CB -0.992 18.024 19.000 0.028 0.000 0.795 425 A HN 0.689 nan 8.150 nan 0.000 0.460 426 A N -2.194 120.668 122.820 0.070 0.000 2.345 426 A HA 0.461 4.781 4.320 -0.001 0.000 0.225 426 A C 1.650 179.297 177.584 0.105 0.000 1.243 426 A CA 1.003 53.080 52.037 0.067 0.000 0.875 426 A CB -0.638 18.386 19.000 0.040 0.000 0.929 426 A HN 1.748 nan 8.150 nan 0.000 0.502 427 G N -1.405 107.494 108.800 0.164 0.000 2.195 427 G HA2 -0.068 3.891 3.960 -0.001 0.000 0.246 427 G HA3 -0.068 3.891 3.960 -0.001 0.000 0.246 427 G C 0.789 175.889 174.900 0.332 0.000 0.984 427 G CA 0.119 45.375 45.100 0.260 0.000 0.633 427 G HN 1.468 nan 8.290 nan 0.000 0.525 428 G N 0.740 109.637 108.800 0.162 0.000 2.380 428 G HA2 0.431 4.390 3.960 -0.001 0.000 0.242 428 G HA3 0.431 4.390 3.960 -0.001 0.000 0.242 428 G C 0.544 175.431 174.900 -0.021 0.000 1.298 428 G CA 0.509 45.610 45.100 0.001 0.000 0.878 428 G HN 1.027 nan 8.290 nan 0.000 0.542 429 W N 1.733 122.943 121.300 -0.149 0.000 2.781 429 W HA 0.663 5.323 4.660 0.000 0.000 0.345 429 W C -1.046 175.283 176.519 -0.318 0.000 1.085 429 W CA -1.786 55.278 57.345 -0.468 0.000 1.198 429 W CB 1.403 30.503 29.460 -0.599 0.000 1.423 429 W HN 0.465 nan 8.180 nan 0.000 0.532 430 N N 1.408 119.955 118.700 -0.254 0.000 2.397 430 N HA 0.378 5.118 4.740 -0.001 0.000 0.291 430 N C -1.736 173.764 175.510 -0.017 0.000 1.065 430 N CA -0.533 52.393 53.050 -0.207 0.000 0.884 430 N CB 1.812 40.167 38.487 -0.221 0.000 1.551 430 N HN 0.468 nan 8.380 nan 0.000 0.487 431 I N 2.633 123.260 120.570 0.095 0.000 2.329 431 I HA 0.104 4.274 4.170 -0.001 0.000 0.295 431 I C 0.209 176.335 176.117 0.014 0.000 1.109 431 I CA -0.464 60.908 61.300 0.121 0.000 1.297 431 I CB 0.380 38.501 38.000 0.201 0.000 1.433 431 I HN 0.409 nan 8.210 nan 0.000 0.509 432 E N 6.340 126.527 120.200 -0.021 0.000 2.614 432 E HA -0.094 4.256 4.350 -0.001 0.000 0.245 432 E C 0.807 177.355 176.600 -0.085 0.000 1.039 432 E CA 0.390 56.741 56.400 -0.081 0.000 0.948 432 E CB 0.380 30.015 29.700 -0.109 0.000 0.937 432 E HN 0.406 nan 8.360 nan 0.000 0.498 433 E N 2.661 122.802 120.200 -0.100 0.000 2.385 433 E HA -0.062 4.288 4.350 -0.001 0.000 0.194 433 E C 1.114 177.646 176.600 -0.114 0.000 1.013 433 E CA 0.206 56.558 56.400 -0.080 0.000 0.866 433 E CB 0.354 30.017 29.700 -0.060 0.000 0.832 433 E HN 0.468 nan 8.360 nan 0.000 0.500 434 E N -0.143 119.930 120.200 -0.212 0.000 2.085 434 E HA -0.143 4.207 4.350 -0.001 0.000 0.194 434 E C 1.298 177.702 176.600 -0.326 0.000 0.994 434 E CA 1.368 57.575 56.400 -0.322 0.000 0.801 434 E CB 0.119 29.438 29.700 -0.634 0.000 0.743 434 E HN 0.371 nan 8.360 nan 0.000 0.453 435 G N -0.005 108.594 108.800 -0.335 0.000 2.260 435 G HA2 -0.174 3.786 3.960 -0.001 0.000 0.179 435 G HA3 -0.174 3.786 3.960 -0.001 0.000 0.179 435 G C -0.123 174.624 174.900 -0.255 0.000 1.002 435 G CA 0.047 45.014 45.100 -0.220 0.000 0.677 435 G HN 0.280 nan 8.290 nan 0.000 0.486 436 Y N -1.729 118.391 120.300 -0.299 0.000 2.677 436 Y HA 0.854 5.404 4.550 -0.001 0.000 0.334 436 Y C -0.861 174.970 175.900 -0.115 0.000 1.196 436 Y CA -1.247 56.728 58.100 -0.208 0.000 1.059 436 Y CB 0.997 39.280 38.460 -0.295 0.000 1.315 436 Y HN 0.435 nan 8.280 nan 0.000 0.455 437 Q N 1.592 121.450 119.800 0.096 0.000 2.633 437 Q HA 0.892 5.232 4.340 -0.001 0.000 0.289 437 Q C -2.064 174.001 176.000 0.109 0.000 0.940 437 Q CA -0.070 55.762 55.803 0.047 0.000 0.785 437 Q CB 2.494 31.224 28.738 -0.013 0.000 1.467 437 Q HN 1.471 nan 8.270 nan 0.000 0.401 438 A N 0.447 123.316 122.820 0.082 0.000 2.606 438 A HA 0.885 5.204 4.320 -0.001 0.000 0.293 438 A C -1.412 176.208 177.584 0.059 0.000 1.082 438 A CA 0.001 52.087 52.037 0.082 0.000 0.685 438 A CB 1.257 20.311 19.000 0.090 0.000 1.284 438 A HN 1.397 nan 8.150 nan 0.000 0.408 439 V N -1.962 117.988 119.914 0.060 0.000 3.114 439 V HA 1.028 5.148 4.120 -0.001 0.000 0.308 439 V C 0.155 176.278 176.094 0.048 0.000 1.168 439 V CA 0.026 62.356 62.300 0.050 0.000 1.015 439 V CB 0.952 32.812 31.823 0.062 0.000 1.050 439 V HN 2.946 nan 8.190 nan 0.000 0.433 440 G N 1.862 110.685 108.800 0.039 0.000 2.408 440 G HA2 0.191 4.151 3.960 -0.001 0.000 0.682 440 G HA3 0.191 4.151 3.960 -0.001 0.000 0.682 440 G C 0.475 175.400 174.900 0.042 0.000 1.303 440 G CA 0.336 45.463 45.100 0.044 0.000 0.966 440 G HN 2.268 nan 8.290 nan 0.000 0.560 441 S N -1.246 114.489 115.700 0.058 0.000 2.442 441 S HA 0.153 4.623 4.470 -0.001 0.000 0.236 441 S C 2.049 176.700 174.600 0.085 0.000 1.007 441 S CA 1.980 60.219 58.200 0.065 0.000 0.965 441 S CB 0.049 63.297 63.200 0.080 0.000 0.773 441 S HN 2.114 nan 8.310 nan 0.000 0.504 442 G N 1.137 110.003 108.800 0.110 0.000 3.393 442 G HA2 0.238 4.198 3.960 -0.001 0.000 0.255 442 G HA3 0.238 4.198 3.960 -0.001 0.000 0.255 442 G C 1.193 176.169 174.900 0.127 0.000 1.097 442 G CA 0.315 45.545 45.100 0.216 0.000 0.780 442 G HN 0.623 nan 8.290 nan 0.000 0.540 443 S N 0.211 115.931 115.700 0.033 0.000 2.419 443 S HA -0.076 4.394 4.470 -0.001 0.000 0.233 443 S C 2.148 176.721 174.600 -0.046 0.000 1.016 443 S CA 0.722 58.930 58.200 0.014 0.000 0.974 443 S CB -0.160 63.047 63.200 0.011 0.000 0.786 443 S HN 0.110 nan 8.310 nan 0.000 0.492 444 L N 0.312 121.412 121.223 -0.206 0.000 2.072 444 L HA 0.206 4.545 4.340 -0.001 0.000 0.205 444 L C 2.211 178.956 176.870 -0.208 0.000 1.079 444 L CA 1.460 56.134 54.840 -0.277 0.000 0.752 444 L CB -1.048 40.718 42.059 -0.488 0.000 0.906 444 L HN 0.256 nan 8.230 nan 0.000 0.436 445 F N -0.462 119.500 119.950 0.021 0.000 2.102 445 F HA -0.184 4.343 4.527 -0.001 0.000 0.298 445 F C 2.519 178.331 175.800 0.021 0.000 1.105 445 F CA 1.080 59.089 58.000 0.015 0.000 1.239 445 F CB -1.526 37.475 39.000 0.003 0.000 0.991 445 F HN 0.075 nan 8.300 nan 0.000 0.474 446 A N -0.256 122.687 122.820 0.205 0.000 1.902 446 A HA -0.209 4.111 4.320 -0.001 0.000 0.217 446 A C 2.266 179.903 177.584 0.087 0.000 1.181 446 A CA 1.757 53.872 52.037 0.130 0.000 0.623 446 A CB -0.718 18.352 19.000 0.116 0.000 0.818 446 A HN 0.337 nan 8.150 nan 0.000 0.443 447 K N -0.420 120.035 120.400 0.091 0.000 2.097 447 K HA -0.057 4.263 4.320 -0.001 0.000 0.205 447 K C 2.346 178.997 176.600 0.085 0.000 1.050 447 K CA 1.335 57.698 56.287 0.126 0.000 0.938 447 K CB -0.121 32.462 32.500 0.138 0.000 0.718 447 K HN 0.440 nan 8.250 nan 0.000 0.442 448 S N 0.087 115.831 115.700 0.073 0.000 2.383 448 S HA -0.127 4.342 4.470 -0.001 0.000 0.227 448 S C 1.918 176.542 174.600 0.039 0.000 1.026 448 S CA 1.266 59.506 58.200 0.066 0.000 0.981 448 S CB -0.144 63.107 63.200 0.085 0.000 0.818 448 S HN 0.323 nan 8.310 nan 0.000 0.472 449 S N 1.432 117.160 115.700 0.046 0.000 2.348 449 S HA -0.047 4.422 4.470 -0.001 0.000 0.221 449 S C 1.916 176.482 174.600 -0.057 0.000 1.033 449 S CA 1.229 59.444 58.200 0.024 0.000 1.010 449 S CB -0.350 62.886 63.200 0.059 0.000 0.891 449 S HN 0.454 nan 8.310 nan 0.000 0.442 450 M N 0.947 120.454 119.600 -0.155 0.000 2.279 450 M HA -0.087 4.393 4.480 -0.001 0.000 0.264 450 M C 2.278 178.274 176.300 -0.508 0.000 1.062 450 M CA 1.344 56.414 55.300 -0.384 0.000 1.099 450 M CB -0.322 31.862 32.600 -0.692 0.000 1.394 450 M HN 0.324 nan 8.290 nan 0.000 0.426 451 K N 0.503 120.701 120.400 -0.336 0.000 2.147 451 K HA -0.165 4.154 4.320 -0.001 0.000 0.205 451 K C 1.827 178.419 176.600 -0.012 0.000 1.049 451 K CA 1.130 57.353 56.287 -0.106 0.000 0.936 451 K CB 0.223 32.764 32.500 0.069 0.000 0.722 451 K HN 0.122 nan 8.250 nan 0.000 0.446 452 K N 0.426 120.816 120.400 -0.017 0.000 2.166 452 K HA 0.031 4.351 4.320 -0.001 0.000 0.201 452 K C 2.010 178.620 176.600 0.018 0.000 1.052 452 K CA 0.728 57.025 56.287 0.016 0.000 0.969 452 K CB 0.026 32.538 32.500 0.020 0.000 0.761 452 K HN 0.223 nan 8.250 nan 0.000 0.459 453 L N -0.108 121.115 121.223 -0.000 0.000 2.492 453 L HA -0.038 4.301 4.340 -0.001 0.000 0.223 453 L C 2.168 179.066 176.870 0.046 0.000 1.132 453 L CA 0.282 55.130 54.840 0.013 0.000 0.850 453 L CB -0.396 41.667 42.059 0.007 0.000 0.966 453 L HN 0.026 nan 8.230 nan 0.000 0.454 454 Y N 1.759 121.995 120.300 -0.106 0.000 2.207 454 Y HA -0.330 4.220 4.550 -0.001 0.000 0.287 454 Y C 2.918 178.824 175.900 0.010 0.000 1.156 454 Y CA 1.364 59.428 58.100 -0.060 0.000 1.182 454 Y CB -0.369 38.053 38.460 -0.063 0.000 0.979 454 Y HN 0.298 nan 8.280 nan 0.000 0.521 455 S N -0.673 114.992 115.700 -0.059 0.000 2.465 455 S HA -0.248 4.221 4.470 -0.001 0.000 0.241 455 S C 1.590 176.110 174.600 -0.134 0.000 1.000 455 S CA 1.392 59.523 58.200 -0.115 0.000 0.964 455 S CB -0.568 62.619 63.200 -0.021 0.000 0.763 455 S HN 0.677 nan 8.310 nan 0.000 0.512 456 Q N 0.579 120.316 119.800 -0.105 0.000 2.472 456 Q HA 0.192 4.532 4.340 -0.001 0.000 0.208 456 Q C -0.339 175.597 176.000 -0.107 0.000 0.958 456 Q CA 0.155 55.909 55.803 -0.082 0.000 0.932 456 Q CB 0.069 28.780 28.738 -0.045 0.000 1.007 456 Q HN 0.418 nan 8.270 nan 0.000 0.508 457 V N 1.708 121.508 119.914 -0.190 0.000 2.408 457 V HA 0.047 4.167 4.120 -0.001 0.000 0.267 457 V C 0.998 177.008 176.094 -0.140 0.000 1.047 457 V CA 0.623 62.826 62.300 -0.161 0.000 0.937 457 V CB 1.044 32.748 31.823 -0.198 0.000 0.999 457 V HN 0.347 nan 8.190 nan 0.000 0.472 458 T N -0.709 113.798 114.554 -0.079 0.000 2.969 458 T HA 0.236 4.586 4.350 -0.001 0.000 0.258 458 T C 0.149 174.825 174.700 -0.039 0.000 0.962 458 T CA 0.199 62.268 62.100 -0.052 0.000 0.903 458 T CB 0.298 69.134 68.868 -0.053 0.000 1.177 458 T HN 0.744 nan 8.240 nan 0.000 0.511 459 D N -0.698 119.634 120.400 -0.114 0.000 2.768 459 D HA 0.267 4.906 4.640 -0.001 0.000 0.327 459 D C 1.091 176.986 176.300 -0.676 0.000 1.302 459 D CA -0.309 53.517 54.000 -0.290 0.000 0.897 459 D CB 0.912 41.587 40.800 -0.208 0.000 1.420 459 D HN -0.003 nan 8.370 nan 0.000 0.494 460 G N -0.195 107.945 108.800 -1.100 0.000 2.442 460 G HA2 -0.245 3.714 3.960 -0.001 0.000 0.219 460 G HA3 -0.245 3.714 3.960 -0.001 0.000 0.219 460 G C 0.941 175.605 174.900 -0.393 0.000 1.141 460 G CA 1.039 45.465 45.100 -1.123 0.000 0.763 460 G HN 0.532 nan 8.290 nan 0.000 0.554 461 D N 0.487 120.730 120.400 -0.262 0.000 2.149 461 D HA -0.084 4.555 4.640 -0.001 0.000 0.201 461 D C 2.973 179.216 176.300 -0.095 0.000 0.972 461 D CA 1.435 55.355 54.000 -0.134 0.000 0.835 461 D CB -0.022 40.713 40.800 -0.108 0.000 0.966 461 D HN 0.476 nan 8.370 nan 0.000 0.476 462 S N 0.122 115.757 115.700 -0.107 0.000 2.387 462 S HA -0.035 4.434 4.470 -0.001 0.000 0.226 462 S C 2.251 176.838 174.600 -0.022 0.000 1.026 462 S CA 1.123 59.285 58.200 -0.063 0.000 0.972 462 S CB -0.688 62.471 63.200 -0.068 0.000 0.814 462 S HN 0.198 nan 8.310 nan 0.000 0.477 463 G N 2.014 110.807 108.800 -0.012 0.000 2.418 463 G HA2 -0.123 3.837 3.960 -0.001 0.000 0.217 463 G HA3 -0.123 3.837 3.960 -0.001 0.000 0.217 463 G C 1.375 176.335 174.900 0.100 0.000 1.158 463 G CA 0.971 46.136 45.100 0.108 0.000 0.771 463 G HN 0.487 nan 8.290 nan 0.000 0.545 464 L N 0.191 121.443 121.223 0.049 0.000 2.201 464 L HA 0.162 4.502 4.340 -0.001 0.000 0.212 464 L C 2.607 179.499 176.870 0.036 0.000 1.105 464 L CA 1.556 56.428 54.840 0.053 0.000 0.775 464 L CB -0.276 41.797 42.059 0.023 0.000 0.913 464 L HN 0.170 nan 8.230 nan 0.000 0.440 465 R N -1.212 119.296 120.500 0.015 0.000 2.062 465 R HA -0.067 4.273 4.340 -0.001 0.000 0.226 465 R C 2.122 178.437 176.300 0.026 0.000 1.125 465 R CA 1.482 57.586 56.100 0.006 0.000 0.966 465 R CB -0.240 30.051 30.300 -0.015 0.000 0.861 465 R HN 0.312 nan 8.270 nan 0.000 0.433 466 V N 1.427 121.364 119.914 0.038 0.000 2.282 466 V HA -0.308 3.812 4.120 -0.001 0.000 0.249 466 V C 2.515 178.649 176.094 0.066 0.000 1.057 466 V CA 2.102 64.433 62.300 0.052 0.000 1.032 466 V CB -0.822 31.049 31.823 0.080 0.000 0.645 466 V HN 0.513 nan 8.190 nan 0.000 0.447 467 A N -0.423 122.448 122.820 0.084 0.000 1.883 467 A HA -0.173 4.147 4.320 -0.001 0.000 0.217 467 A C 2.323 179.960 177.584 0.088 0.000 1.186 467 A CA 2.162 54.254 52.037 0.092 0.000 0.624 467 A CB -0.699 18.364 19.000 0.106 0.000 0.822 467 A HN 0.369 nan 8.150 nan 0.000 0.444 468 V N -0.186 119.775 119.914 0.078 0.000 2.809 468 V HA -0.179 3.941 4.120 -0.001 0.000 0.256 468 V C 2.330 178.490 176.094 0.110 0.000 1.080 468 V CA 2.022 64.377 62.300 0.091 0.000 1.102 468 V CB -0.535 31.329 31.823 0.068 0.000 0.705 468 V HN 0.720 nan 8.190 nan 0.000 0.475 469 E N 0.265 120.516 120.200 0.085 0.000 2.086 469 E HA -0.086 4.263 4.350 -0.001 0.000 0.190 469 E C 2.316 179.007 176.600 0.151 0.000 0.975 469 E CA 0.936 57.398 56.400 0.104 0.000 0.813 469 E CB -0.132 29.597 29.700 0.047 0.000 0.768 469 E HN 0.549 nan 8.360 nan 0.000 0.457 470 A N 0.819 123.702 122.820 0.105 0.000 1.933 470 A HA -0.164 4.156 4.320 -0.001 0.000 0.218 470 A C 2.011 179.664 177.584 0.116 0.000 1.175 470 A CA 0.949 53.043 52.037 0.095 0.000 0.628 470 A CB -0.406 18.632 19.000 0.063 0.000 0.814 470 A HN 0.279 nan 8.150 nan 0.000 0.444 471 L N -2.129 119.168 121.223 0.124 0.000 2.217 471 L HA -0.023 4.316 4.340 -0.001 0.000 0.211 471 L C 2.168 179.110 176.870 0.120 0.000 1.107 471 L CA 1.433 56.341 54.840 0.114 0.000 0.783 471 L CB -0.893 41.233 42.059 0.112 0.000 0.919 471 L HN 0.590 nan 8.230 nan 0.000 0.442 472 Y N 0.092 120.412 120.300 0.034 0.000 2.220 472 Y HA -0.195 4.355 4.550 -0.001 0.000 0.291 472 Y C 2.260 178.162 175.900 0.002 0.000 1.129 472 Y CA 1.641 59.753 58.100 0.019 0.000 1.161 472 Y CB -0.037 38.436 38.460 0.022 0.000 0.997 472 Y HN 0.217 nan 8.280 nan 0.000 0.522 473 D N 0.057 120.504 120.400 0.077 0.000 2.144 473 D HA -0.156 4.484 4.640 -0.001 0.000 0.199 473 D C 2.222 178.476 176.300 -0.076 0.000 0.984 473 D CA 1.356 55.350 54.000 -0.010 0.000 0.834 473 D CB -0.426 40.423 40.800 0.083 0.000 0.955 473 D HN 0.481 nan 8.370 nan 0.000 0.465 474 A N 0.988 123.817 122.820 0.015 0.000 1.898 474 A HA -0.005 4.315 4.320 -0.001 0.000 0.216 474 A C 2.288 179.827 177.584 -0.075 0.000 1.181 474 A CA 1.902 53.976 52.037 0.062 0.000 0.620 474 A CB -0.541 18.538 19.000 0.131 0.000 0.819 474 A HN 0.225 nan 8.150 nan 0.000 0.442 475 A N -0.552 122.190 122.820 -0.129 0.000 2.067 475 A HA -0.113 4.206 4.320 -0.001 0.000 0.219 475 A C 1.780 179.206 177.584 -0.263 0.000 1.158 475 A CA 1.832 53.763 52.037 -0.176 0.000 0.661 475 A CB -0.473 18.417 19.000 -0.182 0.000 0.801 475 A HN 0.447 nan 8.150 nan 0.000 0.452 476 D N -0.035 120.154 120.400 -0.351 0.000 2.178 476 D HA -0.087 4.553 4.640 -0.001 0.000 0.202 476 D C 0.745 176.841 176.300 -0.339 0.000 0.974 476 D CA 1.219 55.008 54.000 -0.352 0.000 0.841 476 D CB -0.005 40.583 40.800 -0.354 0.000 0.953 476 D HN 0.414 nan 8.370 nan 0.000 0.478 477 D N -0.781 119.328 120.400 -0.486 0.000 2.407 477 D HA 0.054 4.694 4.640 -0.001 0.000 0.208 477 D C -0.341 175.661 176.300 -0.498 0.000 1.083 477 D CA 0.029 53.608 54.000 -0.701 0.000 0.844 477 D CB 0.708 40.584 40.800 -1.539 0.000 0.967 477 D HN 0.178 nan 8.370 nan 0.000 0.506 478 D N -0.152 120.094 120.400 -0.257 0.000 2.593 478 D HA 0.100 4.739 4.640 -0.001 0.000 0.251 478 D C 0.995 177.265 176.300 -0.051 0.000 1.140 478 D CA -0.529 53.450 54.000 -0.034 0.000 0.855 478 D CB 1.613 42.496 40.800 0.137 0.000 1.267 478 D HN -0.204 nan 8.370 nan 0.000 0.532 479 S N 2.274 117.952 115.700 -0.037 0.000 2.515 479 S HA 0.017 4.487 4.470 -0.001 0.000 0.231 479 S C 1.724 176.298 174.600 -0.044 0.000 0.987 479 S CA 0.456 58.627 58.200 -0.048 0.000 0.936 479 S CB 0.050 63.226 63.200 -0.039 0.000 0.766 479 S HN 0.453 nan 8.310 nan 0.000 0.528 480 A N 0.981 123.785 122.820 -0.028 0.000 2.169 480 A HA 0.290 4.610 4.320 -0.001 0.000 0.212 480 A C 1.020 178.577 177.584 -0.044 0.000 1.153 480 A CA 0.361 52.368 52.037 -0.050 0.000 0.756 480 A CB -0.269 18.705 19.000 -0.043 0.000 0.813 480 A HN 0.429 nan 8.150 nan 0.000 0.471 481 T N 0.734 115.272 114.554 -0.027 0.000 2.767 481 T HA 0.519 4.868 4.350 -0.001 0.000 0.284 481 T C 0.296 174.968 174.700 -0.048 0.000 0.973 481 T CA 0.025 62.111 62.100 -0.023 0.000 0.996 481 T CB 1.438 70.308 68.868 0.003 0.000 0.927 481 T HN 0.322 nan 8.240 nan 0.000 0.456 482 G N 1.706 110.479 108.800 -0.045 0.000 2.356 482 G HA2 0.585 4.545 3.960 -0.001 0.000 0.298 482 G HA3 0.585 4.545 3.960 -0.001 0.000 0.298 482 G C 0.320 175.188 174.900 -0.053 0.000 1.145 482 G CA -0.600 44.465 45.100 -0.058 0.000 0.850 482 G HN 0.851 nan 8.290 nan 0.000 0.487 483 G N 1.024 109.781 108.800 -0.071 0.000 2.568 483 G HA2 0.703 4.663 3.960 -0.001 0.000 0.293 483 G HA3 0.703 4.663 3.960 -0.001 0.000 0.293 483 G C -2.249 172.634 174.900 -0.028 0.000 1.347 483 G CA -1.176 43.901 45.100 -0.039 0.000 1.039 483 G HN 0.583 nan 8.290 nan 0.000 0.523 484 P HA 0.086 nan 4.420 nan 0.000 0.262 484 P C -1.042 176.131 177.300 -0.211 0.000 1.199 484 P CA 0.070 63.106 63.100 -0.106 0.000 0.763 484 P CB 0.931 32.704 31.700 0.121 0.000 0.790 485 D N 3.868 124.038 120.400 -0.384 0.000 2.441 485 D HA 0.065 4.705 4.640 -0.001 0.000 0.221 485 D C 0.846 176.943 176.300 -0.338 0.000 1.156 485 D CA -0.412 53.418 54.000 -0.283 0.000 0.896 485 D CB 0.474 41.134 40.800 -0.232 0.000 1.028 485 D HN 0.018 nan 8.370 nan 0.000 0.509 486 L N 3.958 125.082 121.223 -0.165 0.000 2.395 486 L HA -0.048 4.291 4.340 -0.001 0.000 0.218 486 L C 2.302 179.155 176.870 -0.028 0.000 1.130 486 L CA 0.588 55.393 54.840 -0.058 0.000 0.826 486 L CB -0.198 41.882 42.059 0.035 0.000 0.941 486 L HN 0.345 nan 8.230 nan 0.000 0.451 487 V N -0.886 118.999 119.914 -0.048 0.000 2.488 487 V HA -0.158 3.961 4.120 -0.001 0.000 0.246 487 V C 2.348 178.426 176.094 -0.026 0.000 1.046 487 V CA 1.444 63.729 62.300 -0.025 0.000 1.053 487 V CB -0.381 31.426 31.823 -0.026 0.000 0.679 487 V HN 0.391 nan 8.190 nan 0.000 0.458 488 R N -0.335 120.131 120.500 -0.057 0.000 2.290 488 R HA 0.294 4.634 4.340 -0.001 0.000 0.197 488 R C 1.355 177.631 176.300 -0.040 0.000 0.913 488 R CA 0.628 56.701 56.100 -0.044 0.000 1.040 488 R CB 0.484 30.750 30.300 -0.056 0.000 0.992 488 R HN 0.528 nan 8.270 nan 0.000 0.500 489 G N 2.244 110.986 108.800 -0.095 0.000 2.289 489 G HA2 -0.241 3.719 3.960 -0.001 0.000 0.280 489 G HA3 -0.241 3.719 3.960 -0.001 0.000 0.280 489 G C -0.137 174.705 174.900 -0.097 0.000 1.089 489 G CA -0.135 44.956 45.100 -0.013 0.000 0.939 489 G HN 0.208 nan 8.290 nan 0.000 0.499 490 I N -0.447 119.851 120.570 -0.454 0.000 2.378 490 I HA 0.708 4.878 4.170 -0.001 0.000 0.291 490 I C 0.074 175.823 176.117 -0.612 0.000 0.992 490 I CA -0.903 60.225 61.300 -0.286 0.000 1.154 490 I CB 1.218 39.119 38.000 -0.164 0.000 1.315 490 I HN 0.025 nan 8.210 nan 0.000 0.448 491 F N 5.142 125.100 119.950 0.013 0.000 2.640 491 F HA 0.589 5.116 4.527 -0.001 0.000 0.324 491 F C -2.301 173.508 175.800 0.015 0.000 1.077 491 F CA -2.403 55.609 58.000 0.019 0.000 0.965 491 F CB 0.919 39.930 39.000 0.018 0.000 1.351 491 F HN 0.186 nan 8.300 nan 0.000 0.487 492 P HA 0.131 nan 4.420 nan 0.000 0.270 492 P C -0.652 176.712 177.300 0.106 0.000 1.227 492 P CA -0.176 62.995 63.100 0.119 0.000 0.788 492 P CB 0.410 32.181 31.700 0.119 0.000 0.926 493 T N -1.625 112.960 114.554 0.052 0.000 2.925 493 T HA 0.824 5.174 4.350 -0.001 0.000 0.285 493 T C -0.628 174.087 174.700 0.025 0.000 1.021 493 T CA -0.775 61.342 62.100 0.028 0.000 1.042 493 T CB 1.550 70.404 68.868 -0.024 0.000 1.037 493 T HN 0.455 nan 8.240 nan 0.000 0.481 494 A N 1.358 124.194 122.820 0.027 0.000 2.566 494 A HA 0.830 5.150 4.320 -0.001 0.000 0.292 494 A C -1.249 176.359 177.584 0.040 0.000 1.112 494 A CA -0.830 51.231 52.037 0.040 0.000 0.707 494 A CB 1.930 20.962 19.000 0.052 0.000 1.302 494 A HN 0.933 nan 8.150 nan 0.000 0.409 495 V N 1.303 121.253 119.914 0.060 0.000 2.760 495 V HA 0.576 4.696 4.120 -0.001 0.000 0.309 495 V C -0.929 175.221 176.094 0.093 0.000 1.077 495 V CA -0.330 62.010 62.300 0.067 0.000 0.910 495 V CB 1.831 33.696 31.823 0.071 0.000 1.008 495 V HN 0.878 nan 8.190 nan 0.000 0.424 496 I N 5.236 125.862 120.570 0.093 0.000 2.569 496 I HA 0.684 4.853 4.170 -0.001 0.000 0.296 496 I C -1.349 174.836 176.117 0.114 0.000 1.028 496 I CA -0.650 60.733 61.300 0.138 0.000 1.082 496 I CB 1.709 39.803 38.000 0.157 0.000 1.264 496 I HN 0.587 nan 8.210 nan 0.000 0.429 497 I N 6.646 127.293 120.570 0.129 0.000 2.512 497 I HA 0.413 4.583 4.170 -0.001 0.000 0.287 497 I C -1.402 174.745 176.117 0.051 0.000 1.069 497 I CA -0.507 60.844 61.300 0.086 0.000 1.056 497 I CB 1.676 39.758 38.000 0.136 0.000 1.229 497 I HN 0.584 nan 8.210 nan 0.000 0.429 498 D N 4.715 125.075 120.400 -0.067 0.000 2.846 498 D HA 0.484 5.124 4.640 -0.001 0.000 0.273 498 D C 0.953 176.798 176.300 -0.759 0.000 1.145 498 D CA -0.543 53.293 54.000 -0.274 0.000 1.091 498 D CB 0.692 41.478 40.800 -0.024 0.000 1.364 498 D HN 0.342 nan 8.370 nan 0.000 0.613 499 A N -0.673 121.651 122.820 -0.827 0.000 2.076 499 A HA -0.139 4.181 4.320 -0.001 0.000 0.220 499 A C 1.120 178.634 177.584 -0.116 0.000 1.160 499 A CA 1.562 53.216 52.037 -0.638 0.000 0.653 499 A CB -0.753 18.125 19.000 -0.203 0.000 0.801 499 A HN 0.504 nan 8.150 nan 0.000 0.455 500 D N -0.598 119.747 120.400 -0.093 0.000 2.319 500 D HA 0.363 5.003 4.640 -0.001 0.000 0.230 500 D C 1.061 177.298 176.300 -0.106 0.000 1.094 500 D CA 1.220 55.200 54.000 -0.033 0.000 0.856 500 D CB -0.029 40.750 40.800 -0.036 0.000 0.915 500 D HN 0.620 nan 8.370 nan 0.000 0.517 501 G N 0.469 109.158 108.800 -0.186 0.000 2.655 501 G HA2 0.081 4.041 3.960 -0.001 0.000 0.680 501 G HA3 0.081 4.041 3.960 -0.001 0.000 0.680 501 G C -0.493 174.266 174.900 -0.236 0.000 1.302 501 G CA -0.540 44.260 45.100 -0.501 0.000 0.872 501 G HN 0.360 nan 8.290 nan 0.000 0.540 502 A N -0.738 121.949 122.820 -0.221 0.000 2.328 502 A HA 0.883 5.203 4.320 -0.001 0.000 0.284 502 A C 0.642 178.202 177.584 -0.040 0.000 1.160 502 A CA 0.420 52.417 52.037 -0.067 0.000 0.818 502 A CB 0.771 19.759 19.000 -0.019 0.000 1.087 502 A HN 2.409 nan 8.150 nan 0.000 0.504 503 V N 0.201 120.115 119.914 -0.000 0.000 2.841 503 V HA 0.520 4.640 4.120 -0.001 0.000 0.310 503 V C -0.887 175.222 176.094 0.025 0.000 1.090 503 V CA -1.137 61.167 62.300 0.006 0.000 0.930 503 V CB 1.974 33.796 31.823 -0.002 0.000 1.014 503 V HN 0.750 nan 8.190 nan 0.000 0.425 504 D N 2.749 123.163 120.400 0.023 0.000 2.390 504 D HA 0.330 4.969 4.640 -0.001 0.000 0.249 504 D C 0.096 176.408 176.300 0.019 0.000 1.144 504 D CA 0.210 54.226 54.000 0.026 0.000 0.880 504 D CB 2.097 42.914 40.800 0.027 0.000 1.182 504 D HN 0.535 nan 8.370 nan 0.000 0.451 505 V N 5.115 125.041 119.914 0.020 0.000 2.614 505 V HA 0.142 4.262 4.120 -0.001 0.000 0.291 505 V C -1.621 174.473 176.094 0.001 0.000 1.049 505 V CA -1.127 61.180 62.300 0.011 0.000 1.038 505 V CB 0.961 32.793 31.823 0.015 0.000 0.980 505 V HN 0.467 nan 8.190 nan 0.000 0.481 506 P HA 0.141 nan 4.420 nan 0.000 0.275 506 P C 0.621 177.898 177.300 -0.037 0.000 1.227 506 P CA -0.218 62.871 63.100 -0.018 0.000 0.781 506 P CB 1.179 32.865 31.700 -0.023 0.000 0.906 507 E N 2.485 122.669 120.200 -0.028 0.000 2.065 507 E HA -0.270 4.079 4.350 -0.001 0.000 0.201 507 E C 1.804 178.308 176.600 -0.160 0.000 1.016 507 E CA 2.629 58.998 56.400 -0.051 0.000 0.818 507 E CB -0.311 29.392 29.700 0.005 0.000 0.749 507 E HN 0.537 nan 8.360 nan 0.000 0.453 508 S N 0.204 115.826 115.700 -0.131 0.000 2.383 508 S HA -0.271 4.199 4.470 -0.001 0.000 0.229 508 S C 2.051 176.545 174.600 -0.176 0.000 1.030 508 S CA 1.395 59.494 58.200 -0.169 0.000 1.002 508 S CB -0.458 62.683 63.200 -0.099 0.000 0.829 508 S HN 0.312 nan 8.310 nan 0.000 0.467 509 R N 1.025 121.450 120.500 -0.124 0.000 2.115 509 R HA 0.155 4.494 4.340 -0.001 0.000 0.230 509 R C 2.093 178.313 176.300 -0.133 0.000 1.111 509 R CA 1.384 57.420 56.100 -0.107 0.000 0.976 509 R CB -0.451 29.808 30.300 -0.068 0.000 0.870 509 R HN 0.546 nan 8.270 nan 0.000 0.445 510 I N 0.249 120.723 120.570 -0.160 0.000 2.333 510 I HA -0.104 4.066 4.170 -0.001 0.000 0.246 510 I C 2.406 178.334 176.117 -0.315 0.000 1.106 510 I CA 0.980 62.186 61.300 -0.157 0.000 1.411 510 I CB -0.285 37.670 38.000 -0.075 0.000 1.082 510 I HN 0.286 nan 8.210 nan 0.000 0.420 511 A N 0.349 122.766 122.820 -0.672 0.000 1.883 511 A HA -0.293 4.026 4.320 -0.001 0.000 0.217 511 A C 2.278 179.612 177.584 -0.416 0.000 1.186 511 A CA 2.077 53.451 52.037 -1.106 0.000 0.624 511 A CB -0.727 17.511 19.000 -1.270 0.000 0.822 511 A HN 0.476 nan 8.150 nan 0.000 0.444 512 E N -0.762 119.271 120.200 -0.278 0.000 2.021 512 E HA -0.239 4.111 4.350 -0.001 0.000 0.200 512 E C 1.898 178.428 176.600 -0.116 0.000 1.015 512 E CA 1.523 57.832 56.400 -0.152 0.000 0.824 512 E CB -0.257 29.369 29.700 -0.123 0.000 0.762 512 E HN 0.348 nan 8.360 nan 0.000 0.454 513 L N 0.827 121.985 121.223 -0.109 0.000 2.089 513 L HA -0.237 4.103 4.340 -0.001 0.000 0.213 513 L C 2.298 179.131 176.870 -0.062 0.000 1.079 513 L CA 2.107 56.903 54.840 -0.074 0.000 0.758 513 L CB -1.041 40.984 42.059 -0.057 0.000 0.891 513 L HN 0.263 nan 8.230 nan 0.000 0.433 514 A N -0.611 122.182 122.820 -0.046 0.000 1.835 514 A HA -0.247 4.073 4.320 -0.001 0.000 0.215 514 A C 2.372 179.942 177.584 -0.022 0.000 1.199 514 A CA 1.869 53.919 52.037 0.021 0.000 0.615 514 A CB -0.552 18.579 19.000 0.219 0.000 0.838 514 A HN 0.402 nan 8.150 nan 0.000 0.444 515 R N -0.275 120.226 120.500 0.002 0.000 2.133 515 R HA -0.172 4.167 4.340 -0.001 0.000 0.247 515 R C 2.399 178.668 176.300 -0.051 0.000 1.151 515 R CA 1.407 57.502 56.100 -0.008 0.000 0.971 515 R CB -0.634 29.664 30.300 -0.003 0.000 0.866 515 R HN 0.547 nan 8.270 nan 0.000 0.447 516 A N 1.270 124.052 122.820 -0.064 0.000 1.865 516 A HA -0.185 4.134 4.320 -0.001 0.000 0.217 516 A C 2.200 179.725 177.584 -0.098 0.000 1.191 516 A CA 1.520 53.516 52.037 -0.069 0.000 0.623 516 A CB -0.572 18.389 19.000 -0.064 0.000 0.826 516 A HN 0.210 nan 8.150 nan 0.000 0.444 517 I N -0.383 120.102 120.570 -0.141 0.000 2.127 517 I HA -0.281 3.889 4.170 -0.001 0.000 0.241 517 I C 2.385 178.327 176.117 -0.292 0.000 1.075 517 I CA 1.486 62.648 61.300 -0.230 0.000 1.334 517 I CB -0.402 37.403 38.000 -0.326 0.000 1.040 517 I HN 0.327 nan 8.210 nan 0.000 0.405 518 I N 0.624 121.015 120.570 -0.299 0.000 2.091 518 I HA -0.355 3.814 4.170 -0.001 0.000 0.239 518 I C 2.658 178.720 176.117 -0.092 0.000 1.061 518 I CA 1.955 63.133 61.300 -0.204 0.000 1.317 518 I CB -0.418 37.535 38.000 -0.078 0.000 1.031 518 I HN 0.284 nan 8.210 nan 0.000 0.401 519 E N 0.401 120.562 120.200 -0.064 0.000 2.153 519 E HA -0.250 4.100 4.350 -0.001 0.000 0.194 519 E C 2.169 178.744 176.600 -0.040 0.000 0.988 519 E CA 1.454 57.832 56.400 -0.037 0.000 0.811 519 E CB -0.044 29.639 29.700 -0.028 0.000 0.746 519 E HN 0.322 nan 8.360 nan 0.000 0.466 520 S N -0.634 115.030 115.700 -0.060 0.000 2.453 520 S HA -0.034 4.436 4.470 -0.001 0.000 0.231 520 S C 1.747 176.322 174.600 -0.042 0.000 1.005 520 S CA 0.416 58.585 58.200 -0.051 0.000 0.949 520 S CB -0.131 63.031 63.200 -0.062 0.000 0.774 520 S HN 0.176 nan 8.310 nan 0.000 0.510 521 R N 1.249 121.719 120.500 -0.050 0.000 2.210 521 R HA 0.325 4.665 4.340 -0.001 0.000 0.203 521 R C 0.849 177.154 176.300 0.008 0.000 1.010 521 R CA 0.202 56.295 56.100 -0.011 0.000 1.008 521 R CB -0.660 29.650 30.300 0.017 0.000 0.923 521 R HN 0.366 nan 8.270 nan 0.000 0.469 522 S N 0.000 115.699 115.700 -0.001 0.000 2.498 522 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 522 S CA 0.000 58.203 58.200 0.006 0.000 1.107 522 S CB 0.000 63.204 63.200 0.007 0.000 0.593 522 S HN 0.000 nan 8.310 nan 0.000 0.517