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_P DATA FIRST_RESID -39 DATA SEQUENCE AVDLSSFTDF LRRQAPELLP ASIXXXXXXX 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 0.000 177.601 177.584 0.028 0.000 1.274 -39 A CA 0.000 52.051 52.037 0.023 0.000 0.836 -39 A CB 0.000 19.012 19.000 0.020 0.000 0.831 -38 V N 1.649 121.582 119.914 0.030 0.000 2.320 -38 V HA 0.215 4.335 4.120 -0.000 0.000 0.265 -38 V C 0.179 176.300 176.094 0.045 0.000 1.048 -38 V CA -0.344 61.976 62.300 0.033 0.000 0.865 -38 V CB 0.851 32.693 31.823 0.031 0.000 1.043 -38 V HN 0.622 nan 8.190 nan 0.000 0.474 -37 D N 3.888 124.315 120.400 0.044 0.000 2.434 -37 D HA 0.056 4.696 4.640 -0.000 0.000 0.252 -37 D C 0.558 176.896 176.300 0.064 0.000 1.185 -37 D CA 0.012 54.045 54.000 0.055 0.000 0.886 -37 D CB 1.171 41.991 40.800 0.033 0.000 1.148 -37 D HN 0.267 nan 8.370 nan 0.000 0.483 -36 L N 2.285 123.563 121.223 0.091 0.000 2.513 -36 L HA 0.141 4.481 4.340 -0.000 0.000 0.222 -36 L C 1.153 178.124 176.870 0.169 0.000 1.096 -36 L CA 0.597 55.507 54.840 0.117 0.000 0.857 -36 L CB -0.740 41.385 42.059 0.109 0.000 1.026 -36 L HN 0.619 nan 8.230 nan 0.000 0.469 -35 S N -0.946 114.841 115.700 0.145 0.000 3.586 -35 S HA -0.180 4.290 4.470 -0.000 0.000 0.309 -35 S C 0.669 175.469 174.600 0.333 0.000 1.195 -35 S CA 0.906 59.199 58.200 0.154 0.000 0.895 -35 S CB -1.830 61.378 63.200 0.013 0.000 0.983 -35 S HN 0.456 nan 8.310 nan 0.000 0.563 -34 S N 0.108 115.974 115.700 0.277 0.000 2.422 -34 S HA 0.572 5.042 4.470 -0.000 0.000 0.298 -34 S C 0.720 175.448 174.600 0.212 0.000 1.118 -34 S CA -0.699 57.647 58.200 0.244 0.000 1.083 -34 S CB 0.261 63.547 63.200 0.142 0.000 0.971 -34 S HN 0.332 nan 8.310 nan 0.000 0.478 -33 F N 5.095 124.988 119.950 -0.095 0.000 2.126 -33 F HA -0.125 4.402 4.527 -0.000 0.000 0.299 -33 F C 2.535 178.291 175.800 -0.073 0.000 1.096 -33 F CA 2.535 60.311 58.000 -0.372 0.000 1.255 -33 F CB -0.984 37.648 39.000 -0.614 0.000 0.997 -33 F HN 0.727 nan 8.300 nan 0.000 0.479 -32 T N -2.833 111.614 114.554 -0.178 0.000 2.821 -32 T HA -0.172 4.178 4.350 -0.000 0.000 0.267 -32 T C 1.716 176.315 174.700 -0.169 0.000 1.046 -32 T CA 1.595 63.543 62.100 -0.254 0.000 1.139 -32 T CB -0.802 67.985 68.868 -0.134 0.000 0.871 -32 T HN 0.255 nan 8.240 nan 0.000 0.454 -31 D N 0.183 120.552 120.400 -0.052 0.000 2.178 -31 D HA 0.029 4.669 4.640 -0.000 0.000 0.202 -31 D C 1.477 177.775 176.300 -0.004 0.000 0.974 -31 D CA 0.570 54.560 54.000 -0.017 0.000 0.841 -31 D CB -0.355 40.469 40.800 0.040 0.000 0.953 -31 D HN 0.380 nan 8.370 nan 0.000 0.478 -30 F N 0.658 120.534 119.950 -0.123 0.000 2.134 -30 F HA -0.074 4.453 4.527 0.000 0.000 0.299 -30 F C 1.804 177.488 175.800 -0.194 0.000 1.097 -30 F CA 1.124 59.057 58.000 -0.113 0.000 1.264 -30 F CB -0.233 38.734 39.000 -0.055 0.000 1.001 -30 F HN -0.042 nan 8.300 nan 0.000 0.479 -29 L N -0.085 120.923 121.223 -0.358 0.000 2.046 -29 L HA -0.221 4.119 4.340 -0.000 0.000 0.208 -29 L C 2.680 179.345 176.870 -0.341 0.000 1.077 -29 L CA 1.533 56.103 54.840 -0.449 0.000 0.747 -29 L CB -0.583 41.173 42.059 -0.504 0.000 0.896 -29 L HN 0.108 nan 8.230 nan 0.000 0.432 -28 R N -0.567 119.782 120.500 -0.252 0.000 2.081 -28 R HA -0.191 4.149 4.340 -0.000 0.000 0.235 -28 R C 2.392 178.575 176.300 -0.195 0.000 1.131 -28 R CA 1.278 57.268 56.100 -0.184 0.000 0.960 -28 R CB -0.386 29.836 30.300 -0.129 0.000 0.856 -28 R HN 0.326 nan 8.270 nan 0.000 0.436 -27 R N 0.545 120.908 120.500 -0.229 0.000 2.081 -27 R HA -0.155 4.185 4.340 -0.000 0.000 0.235 -27 R C 1.522 177.649 176.300 -0.288 0.000 1.131 -27 R CA 1.521 57.487 56.100 -0.224 0.000 0.960 -27 R CB 0.172 30.350 30.300 -0.204 0.000 0.856 -27 R HN 0.174 nan 8.270 nan 0.000 0.436 -26 Q N -0.717 118.804 119.800 -0.466 0.000 2.387 -26 Q HA 0.247 4.587 4.340 -0.000 0.000 0.208 -26 Q C 0.104 175.937 176.000 -0.278 0.000 0.935 -26 Q CA 1.225 56.776 55.803 -0.421 0.000 0.891 -26 Q CB 0.662 28.988 28.738 -0.686 0.000 1.007 -26 Q HN 0.333 nan 8.270 nan 0.000 0.548 -25 A N 1.573 124.220 122.820 -0.288 0.000 3.030 -25 A HA 0.478 4.798 4.320 -0.000 0.000 0.335 -25 A C -2.104 175.385 177.584 -0.159 0.000 1.089 -25 A CA -1.146 50.785 52.037 -0.177 0.000 0.807 -25 A CB 0.643 19.562 19.000 -0.136 0.000 1.099 -25 A HN -0.050 nan 8.150 nan 0.000 0.474 -24 P HA -0.200 nan 4.420 nan 0.000 0.222 -24 P C 1.579 178.829 177.300 -0.083 0.000 1.147 -24 P CA 1.402 64.434 63.100 -0.114 0.000 0.790 -24 P CB 0.287 31.931 31.700 -0.093 0.000 0.780 -23 E N 0.605 120.765 120.200 -0.068 0.000 2.118 -23 E HA -0.176 4.174 4.350 -0.000 0.000 0.195 -23 E C 1.601 178.178 176.600 -0.039 0.000 0.992 -23 E CA 1.216 57.590 56.400 -0.043 0.000 0.804 -23 E CB -1.127 28.554 29.700 -0.032 0.000 0.741 -23 E HN 0.247 nan 8.360 nan 0.000 0.458 -22 L N 0.597 121.789 121.223 -0.053 0.000 2.376 -22 L HA 0.004 4.344 4.340 -0.000 0.000 0.219 -22 L C 0.834 177.673 176.870 -0.052 0.000 1.133 -22 L CA -0.197 54.619 54.840 -0.041 0.000 0.816 -22 L CB -0.288 41.745 42.059 -0.044 0.000 0.933 -22 L HN 0.126 nan 8.230 nan 0.000 0.449 -21 L N 0.655 121.832 121.223 -0.077 0.000 2.461 -21 L HA 0.075 4.415 4.340 -0.000 0.000 0.272 -21 L C -0.939 175.913 176.870 -0.029 0.000 1.197 -21 L CA -1.060 53.733 54.840 -0.079 0.000 0.836 -21 L CB -0.204 41.797 42.059 -0.096 0.000 1.105 -21 L HN -0.157 nan 8.230 nan 0.000 0.477 -20 P HA -0.039 nan 4.420 nan 0.000 0.217 -20 P C -0.134 177.211 177.300 0.075 0.000 1.150 -20 P CA 0.718 63.860 63.100 0.071 0.000 0.832 -20 P CB 0.109 31.913 31.700 0.173 0.000 0.787 -19 A N 0.054 122.907 122.820 0.055 0.000 2.540 -19 A HA 0.356 4.676 4.320 -0.000 0.000 0.239 -19 A C 0.355 177.956 177.584 0.028 0.000 1.061 -19 A CA 0.664 52.732 52.037 0.052 0.000 0.758 -19 A CB -0.317 18.703 19.000 0.032 0.000 0.991 -19 A HN 0.175 nan 8.150 nan 0.000 0.502 -18 S N 0.703 116.420 115.700 0.028 0.000 2.588 -18 S HA 0.845 5.315 4.470 -0.000 0.000 0.275 -18 S C -0.317 174.289 174.600 0.010 0.000 1.130 -18 S CA -0.233 57.976 58.200 0.015 0.000 0.855 -18 S CB 1.050 64.261 63.200 0.018 0.000 1.116 -18 S HN 1.088 nan 8.310 nan 0.000 0.472 -4 L N 4.551 125.816 121.223 0.070 0.000 2.397 -4 L HA 0.519 4.859 4.340 -0.000 0.000 0.271 -4 L C -1.857 175.106 176.870 0.154 0.000 1.148 -4 L CA -1.617 53.270 54.840 0.079 0.000 0.825 -4 L CB 0.143 42.230 42.059 0.046 0.000 1.117 -4 L HN 0.592 nan 8.230 nan 0.000 0.456 -3 P HA 0.090 nan 4.420 nan 0.000 0.262 -3 P C -1.002 176.379 177.300 0.135 0.000 1.182 -3 P CA 0.605 63.747 63.100 0.070 0.000 0.761 -3 P CB 0.327 32.047 31.700 0.032 0.000 0.795 -2 H N 0.718 119.786 119.070 -0.003 0.000 2.902 -2 H HA 0.726 5.282 4.556 -0.000 0.000 0.297 -2 H C -0.167 175.159 175.328 -0.003 0.000 1.406 -2 H CA -0.611 55.433 56.048 -0.007 0.000 1.134 -2 H CB 0.471 30.226 29.762 -0.012 0.000 1.833 -2 H HN 0.765 nan 8.280 nan 0.000 0.527 302 T N 1.265 115.843 114.554 0.040 0.000 2.841 302 T HA 0.664 5.013 4.350 -0.000 0.000 0.285 302 T C -0.744 173.987 174.700 0.052 0.000 0.991 302 T CA -0.018 62.114 62.100 0.053 0.000 0.966 302 T CB 0.522 69.428 68.868 0.064 0.000 0.962 302 T HN 0.505 nan 8.240 nan 0.000 0.438 303 I N 3.501 124.106 120.570 0.058 0.000 2.498 303 I HA 0.628 4.798 4.170 -0.000 0.000 0.290 303 I C -0.252 175.910 176.117 0.075 0.000 1.032 303 I CA -1.230 60.106 61.300 0.061 0.000 1.073 303 I CB 2.037 40.072 38.000 0.059 0.000 1.251 303 I HN 0.398 nan 8.210 nan 0.000 0.426 304 V N 2.519 122.482 119.914 0.081 0.000 2.960 304 V HA 1.046 5.166 4.120 -0.000 0.000 0.315 304 V C -0.502 175.655 176.094 0.105 0.000 1.087 304 V CA -0.617 61.740 62.300 0.095 0.000 0.982 304 V CB 1.796 33.675 31.823 0.093 0.000 1.039 304 V HN 0.867 nan 8.190 nan 0.000 0.437 305 A N 3.388 126.281 122.820 0.121 0.000 2.517 305 A HA 0.932 5.252 4.320 -0.000 0.000 0.297 305 A C -1.238 176.437 177.584 0.152 0.000 1.050 305 A CA -0.510 51.606 52.037 0.132 0.000 0.694 305 A CB 1.621 20.695 19.000 0.124 0.000 1.277 305 A HN 2.177 nan 8.150 nan 0.000 0.400 306 L N -1.319 120.011 121.223 0.177 0.000 2.469 306 L HA 0.786 5.126 4.340 -0.000 0.000 0.256 306 L C -0.713 176.303 176.870 0.242 0.000 1.006 306 L CA -0.866 54.102 54.840 0.214 0.000 0.832 306 L CB 1.489 43.714 42.059 0.276 0.000 1.421 306 L HN 0.492 nan 8.230 nan 0.000 0.410 307 K N 1.102 121.657 120.400 0.257 0.000 2.183 307 K HA 0.617 4.937 4.320 -0.000 0.000 0.274 307 K C -1.535 175.247 176.600 0.305 0.000 1.009 307 K CA -0.540 55.863 56.287 0.193 0.000 0.888 307 K CB 1.404 33.982 32.500 0.130 0.000 1.078 307 K HN 0.725 nan 8.250 nan 0.000 0.459 308 Y N 0.180 120.571 120.300 0.152 0.000 2.570 308 Y HA 0.560 5.110 4.550 -0.000 0.000 0.345 308 Y C -2.918 173.021 175.900 0.066 0.000 1.014 308 Y CA -3.815 54.339 58.100 0.091 0.000 1.063 308 Y CB 0.580 39.076 38.460 0.059 0.000 1.272 308 Y HN 0.403 nan 8.280 nan 0.000 0.477 309 P HA 0.159 nan 4.420 nan 0.000 0.263 309 P C 0.678 177.992 177.300 0.024 0.000 1.195 309 P CA 2.197 65.342 63.100 0.076 0.000 0.762 309 P CB 0.685 32.453 31.700 0.112 0.000 0.799 310 G N 2.064 110.825 108.800 -0.065 0.000 2.155 310 G HA2 -0.056 3.904 3.960 -0.000 0.000 0.257 310 G HA3 -0.056 3.904 3.960 -0.000 0.000 0.257 310 G C 0.406 175.104 174.900 -0.337 0.000 0.983 310 G CA -0.120 44.944 45.100 -0.060 0.000 0.676 310 G HN 0.954 nan 8.290 nan 0.000 0.528 311 G N -2.516 105.769 108.800 -0.857 0.000 2.608 311 G HA2 0.718 4.678 3.960 -0.000 0.000 0.291 311 G HA3 0.718 4.678 3.960 -0.000 0.000 0.291 311 G C -1.599 172.643 174.900 -1.097 0.000 1.425 311 G CA 0.199 44.489 45.100 -1.350 0.000 0.787 311 G HN 1.343 nan 8.290 nan 0.000 0.484 312 V N -0.654 119.011 119.914 -0.415 0.000 2.971 312 V HA 0.827 4.947 4.120 -0.000 0.000 0.309 312 V C -1.095 175.123 176.094 0.208 0.000 1.130 312 V CA -0.655 61.630 62.300 -0.025 0.000 0.964 312 V CB 1.969 33.811 31.823 0.031 0.000 1.029 312 V HN 1.327 nan 8.190 nan 0.000 0.427 313 V N 7.103 127.169 119.914 0.253 0.000 2.876 313 V HA 0.830 4.950 4.120 -0.000 0.000 0.312 313 V C -0.894 175.295 176.094 0.158 0.000 1.085 313 V CA -0.528 61.901 62.300 0.215 0.000 0.945 313 V CB 2.031 33.983 31.823 0.214 0.000 1.017 313 V HN 1.054 nan 8.190 nan 0.000 0.428 314 M N 5.798 125.472 119.600 0.124 0.000 2.378 314 M HA 0.893 5.373 4.480 -0.000 0.000 0.289 314 M C -1.337 175.010 176.300 0.079 0.000 1.136 314 M CA -0.241 55.123 55.300 0.106 0.000 0.917 314 M CB 1.945 34.611 32.600 0.110 0.000 1.669 314 M HN 1.078 nan 8.290 nan 0.000 0.461 315 A N 2.712 125.576 122.820 0.072 0.000 2.539 315 A HA 0.989 5.309 4.320 -0.000 0.000 0.296 315 A C -0.935 176.678 177.584 0.048 0.000 1.073 315 A CA -0.352 51.718 52.037 0.055 0.000 0.700 315 A CB 1.933 20.970 19.000 0.062 0.000 1.296 315 A HN 1.046 nan 8.150 nan 0.000 0.405 316 G N 0.508 109.326 108.800 0.030 0.000 2.660 316 G HA2 0.587 4.547 3.960 -0.000 0.000 0.294 316 G HA3 0.587 4.547 3.960 -0.000 0.000 0.294 316 G C -1.009 173.905 174.900 0.023 0.000 1.369 316 G CA -0.222 44.893 45.100 0.024 0.000 0.912 316 G HN 0.906 nan 8.290 nan 0.000 0.479 317 D N -0.509 119.904 120.400 0.022 0.000 2.447 317 D HA 0.231 4.871 4.640 -0.000 0.000 0.265 317 D C 0.059 176.359 176.300 -0.000 0.000 1.250 317 D CA -0.562 53.447 54.000 0.016 0.000 1.046 317 D CB 1.422 42.228 40.800 0.011 0.000 1.095 317 D HN 0.243 nan 8.370 nan 0.000 0.555 318 R N -0.726 119.768 120.500 -0.010 0.000 2.476 318 R HA 0.144 4.484 4.340 -0.000 0.000 0.276 318 R C 0.784 177.070 176.300 -0.024 0.000 0.941 318 R CA -0.397 55.693 56.100 -0.017 0.000 1.088 318 R CB -0.032 30.256 30.300 -0.021 0.000 1.216 318 R HN 0.490 nan 8.270 nan 0.000 0.533 319 R N 0.677 121.159 120.500 -0.029 0.000 2.500 319 R HA 0.325 4.665 4.340 -0.000 0.000 0.275 319 R C -0.729 175.546 176.300 -0.041 0.000 1.051 319 R CA 0.061 56.138 56.100 -0.039 0.000 1.088 319 R CB 1.018 31.289 30.300 -0.049 0.000 1.063 319 R HN -0.103 nan 8.270 nan 0.000 0.511 320 S N 1.050 116.719 115.700 -0.052 0.000 2.575 320 S HA 0.414 4.884 4.470 -0.000 0.000 0.278 320 S C -1.426 173.116 174.600 -0.097 0.000 1.139 320 S CA -0.606 57.554 58.200 -0.067 0.000 0.954 320 S CB 1.451 64.631 63.200 -0.034 0.000 1.054 320 S HN 0.738 nan 8.310 nan 0.000 0.483 321 T N 1.881 116.331 114.554 -0.173 0.000 2.893 321 T HA 0.625 4.975 4.350 -0.000 0.000 0.291 321 T C -1.054 173.523 174.700 -0.206 0.000 1.028 321 T CA -0.809 61.183 62.100 -0.180 0.000 0.995 321 T CB 1.693 70.447 68.868 -0.191 0.000 1.051 321 T HN 0.527 nan 8.240 nan 0.000 0.470 322 Q N 1.386 121.128 119.800 -0.097 0.000 2.454 322 Q HA 0.513 4.853 4.340 -0.000 0.000 0.255 322 Q C 0.819 176.813 176.000 -0.011 0.000 1.034 322 Q CA -0.190 55.596 55.803 -0.028 0.000 0.736 322 Q CB 1.162 29.901 28.738 0.001 0.000 1.210 322 Q HN 1.304 nan 8.270 nan 0.000 0.500 323 G N 2.996 111.807 108.800 0.017 0.000 2.536 323 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.280 323 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.280 323 G C 0.531 175.425 174.900 -0.010 0.000 1.152 323 G CA 0.214 45.330 45.100 0.026 0.000 0.970 323 G HN 0.593 nan 8.290 nan 0.000 0.549 324 N N 0.708 119.403 118.700 -0.009 0.000 2.373 324 N HA 0.166 4.906 4.740 -0.000 0.000 0.181 324 N C 1.129 176.622 175.510 -0.028 0.000 1.082 324 N CA 0.415 53.453 53.050 -0.019 0.000 0.885 324 N CB -0.033 38.447 38.487 -0.011 0.000 0.977 324 N HN 0.533 nan 8.380 nan 0.000 0.462 325 M N 0.820 120.405 119.600 -0.026 0.000 2.233 325 M HA 0.235 4.715 4.480 -0.000 0.000 0.350 325 M C 0.159 176.434 176.300 -0.042 0.000 1.176 325 M CA -0.042 55.240 55.300 -0.029 0.000 1.150 325 M CB 1.509 34.097 32.600 -0.019 0.000 1.530 325 M HN -0.185 nan 8.290 nan 0.000 0.459 326 I N 2.158 122.704 120.570 -0.040 0.000 2.379 326 I HA 0.008 4.178 4.170 -0.000 0.000 0.290 326 I C 1.040 177.134 176.117 -0.037 0.000 1.063 326 I CA 0.069 61.342 61.300 -0.046 0.000 1.351 326 I CB 1.072 39.047 38.000 -0.043 0.000 1.410 326 I HN 0.873 nan 8.210 nan 0.000 0.505 327 S N 3.752 119.428 115.700 -0.040 0.000 2.483 327 S HA 0.246 4.716 4.470 -0.000 0.000 0.221 327 S C 0.742 175.330 174.600 -0.021 0.000 1.030 327 S CA -0.009 58.176 58.200 -0.026 0.000 0.925 327 S CB 0.508 63.695 63.200 -0.022 0.000 0.795 327 S HN 0.660 nan 8.310 nan 0.000 0.511 328 G N 0.908 109.692 108.800 -0.027 0.000 2.667 328 G HA2 0.595 4.555 3.960 -0.000 0.000 0.298 328 G HA3 0.595 4.555 3.960 -0.000 0.000 0.298 328 G C -0.237 174.647 174.900 -0.026 0.000 1.377 328 G CA -1.127 43.962 45.100 -0.019 0.000 0.964 328 G HN 0.273 nan 8.290 nan 0.000 0.493 329 R N -0.053 120.433 120.500 -0.024 0.000 2.531 329 R HA 0.255 4.595 4.340 -0.000 0.000 0.316 329 R C -0.006 176.276 176.300 -0.029 0.000 0.955 329 R CA 0.076 56.156 56.100 -0.033 0.000 1.120 329 R CB 0.692 30.967 30.300 -0.042 0.000 1.361 329 R HN 0.472 nan 8.270 nan 0.000 0.534 330 D N 0.264 120.656 120.400 -0.013 0.000 2.500 330 D HA 0.033 4.673 4.640 -0.000 0.000 0.217 330 D C 0.285 176.589 176.300 0.007 0.000 1.159 330 D CA -0.251 53.747 54.000 -0.003 0.000 0.828 330 D CB 0.201 41.005 40.800 0.007 0.000 1.039 330 D HN -0.098 nan 8.370 nan 0.000 0.512 331 V N 1.679 121.597 119.914 0.006 0.000 2.625 331 V HA -0.108 4.012 4.120 -0.000 0.000 0.305 331 V C 0.835 176.927 176.094 -0.003 0.000 1.055 331 V CA 0.434 62.743 62.300 0.015 0.000 1.209 331 V CB -0.175 31.655 31.823 0.013 0.000 0.877 331 V HN 0.192 nan 8.190 nan 0.000 0.489 332 R N 4.437 124.933 120.500 -0.006 0.000 2.294 332 R HA 0.391 4.731 4.340 -0.000 0.000 0.319 332 R C 0.455 176.642 176.300 -0.187 0.000 0.984 332 R CA -0.523 55.505 56.100 -0.121 0.000 0.861 332 R CB 0.674 30.875 30.300 -0.165 0.000 1.104 332 R HN 0.716 nan 8.270 nan 0.000 0.451 333 K N 2.367 122.641 120.400 -0.209 0.000 2.402 333 K HA 0.194 4.514 4.320 -0.000 0.000 0.204 333 K C -0.643 175.844 176.600 -0.188 0.000 1.056 333 K CA -0.078 56.133 56.287 -0.127 0.000 1.069 333 K CB 1.559 34.042 32.500 -0.027 0.000 0.888 333 K HN 0.233 nan 8.250 nan 0.000 0.546 334 V N 1.985 121.684 119.914 -0.359 0.000 2.409 334 V HA 0.356 4.476 4.120 -0.000 0.000 0.291 334 V C -1.230 174.600 176.094 -0.440 0.000 1.020 334 V CA -0.780 61.378 62.300 -0.236 0.000 0.848 334 V CB 0.714 32.478 31.823 -0.098 0.000 0.990 334 V HN 0.046 nan 8.190 nan 0.000 0.430 335 Y N 3.643 123.992 120.300 0.082 0.000 2.425 335 Y HA 0.572 5.122 4.550 -0.000 0.000 0.344 335 Y C 0.206 176.161 175.900 0.091 0.000 0.969 335 Y CA -1.028 57.120 58.100 0.081 0.000 1.052 335 Y CB 1.861 40.373 38.460 0.086 0.000 1.215 335 Y HN 0.469 nan 8.280 nan 0.000 0.451 336 I N 2.863 123.588 120.570 0.258 0.000 2.452 336 I HA 0.044 4.214 4.170 -0.000 0.000 0.287 336 I C 0.870 177.090 176.117 0.172 0.000 1.079 336 I CA 0.377 61.779 61.300 0.169 0.000 1.387 336 I CB 0.957 39.022 38.000 0.107 0.000 1.404 336 I HN 0.832 nan 8.210 nan 0.000 0.522 337 T N 0.108 114.764 114.554 0.170 0.000 3.022 337 T HA 0.168 4.518 4.350 -0.000 0.000 0.250 337 T C -0.011 174.723 174.700 0.057 0.000 1.060 337 T CA -0.165 62.019 62.100 0.140 0.000 1.013 337 T CB -0.069 68.946 68.868 0.246 0.000 0.982 337 T HN 0.746 nan 8.240 nan 0.000 0.508 338 D N -0.674 119.765 120.400 0.064 0.000 2.769 338 D HA 0.091 4.731 4.640 -0.000 0.000 0.309 338 D C -0.528 175.784 176.300 0.019 0.000 1.315 338 D CA -0.647 53.374 54.000 0.035 0.000 0.780 338 D CB 0.099 40.920 40.800 0.035 0.000 1.312 338 D HN -0.163 nan 8.370 nan 0.000 0.437 339 D N -0.986 119.400 120.400 -0.024 0.000 2.265 339 D HA -0.140 4.500 4.640 -0.000 0.000 0.208 339 D C 0.242 176.250 176.300 -0.488 0.000 0.977 339 D CA 1.391 55.259 54.000 -0.221 0.000 0.871 339 D CB 0.243 40.899 40.800 -0.239 0.000 0.925 339 D HN 0.342 nan 8.370 nan 0.000 0.485 340 Y N -0.402 119.963 120.300 0.108 0.000 2.707 340 Y HA 0.138 4.688 4.550 -0.000 0.000 0.249 340 Y C 0.486 176.498 175.900 0.187 0.000 1.166 340 Y CA -0.360 57.828 58.100 0.147 0.000 1.184 340 Y CB 0.892 39.444 38.460 0.154 0.000 1.240 340 Y HN -0.184 nan 8.280 nan 0.000 0.547 341 T N -1.909 112.795 114.554 0.249 0.000 2.868 341 T HA 0.919 5.269 4.350 -0.000 0.000 0.306 341 T C -0.908 173.927 174.700 0.225 0.000 1.224 341 T CA -0.740 61.529 62.100 0.283 0.000 1.012 341 T CB 2.115 71.193 68.868 0.349 0.000 1.221 341 T HN 0.082 nan 8.240 nan 0.000 0.499 342 A N 1.323 124.286 122.820 0.238 0.000 2.539 342 A HA 0.948 5.268 4.320 -0.000 0.000 0.296 342 A C -0.143 177.575 177.584 0.223 0.000 1.073 342 A CA -0.701 51.464 52.037 0.213 0.000 0.700 342 A CB 1.637 20.735 19.000 0.164 0.000 1.296 342 A HN 1.660 nan 8.150 nan 0.000 0.405 343 T N -1.100 113.586 114.554 0.220 0.000 2.876 343 T HA 0.785 5.135 4.350 -0.000 0.000 0.289 343 T C -0.076 174.719 174.700 0.159 0.000 1.014 343 T CA -0.138 62.070 62.100 0.180 0.000 0.986 343 T CB 1.818 70.771 68.868 0.141 0.000 1.021 343 T HN 1.694 nan 8.240 nan 0.000 0.458 344 G N 1.897 110.771 108.800 0.123 0.000 2.609 344 G HA2 0.676 4.636 3.960 -0.000 0.000 0.308 344 G HA3 0.676 4.636 3.960 -0.000 0.000 0.308 344 G C -1.006 173.943 174.900 0.082 0.000 1.369 344 G CA -0.930 44.225 45.100 0.090 0.000 0.958 344 G HN 0.901 nan 8.290 nan 0.000 0.499 345 I N 1.429 122.042 120.570 0.072 0.000 2.465 345 I HA 0.612 4.782 4.170 -0.000 0.000 0.291 345 I C 0.169 176.301 176.117 0.025 0.000 1.014 345 I CA -0.997 60.327 61.300 0.040 0.000 1.093 345 I CB 2.355 40.372 38.000 0.028 0.000 1.267 345 I HN 0.556 nan 8.210 nan 0.000 0.431 346 A N 4.356 127.181 122.820 0.010 0.000 2.331 346 A HA 0.982 5.302 4.320 -0.000 0.000 0.320 346 A C 0.065 177.643 177.584 -0.009 0.000 1.138 346 A CA 0.018 52.065 52.037 0.016 0.000 0.790 346 A CB 1.336 20.354 19.000 0.030 0.000 1.206 346 A HN 1.060 nan 8.150 nan 0.000 0.470 347 G N 0.046 108.854 108.800 0.013 0.000 2.302 347 G HA2 0.348 4.308 3.960 -0.000 0.000 0.264 347 G HA3 0.348 4.308 3.960 -0.000 0.000 0.264 347 G C -0.345 174.574 174.900 0.033 0.000 1.335 347 G CA -0.165 44.932 45.100 -0.005 0.000 0.982 347 G HN 1.049 nan 8.290 nan 0.000 0.473 348 T N 1.577 116.126 114.554 -0.009 0.000 2.902 348 T HA 0.436 4.786 4.350 -0.000 0.000 0.301 348 T C 1.798 176.509 174.700 0.018 0.000 1.012 348 T CA 0.985 63.103 62.100 0.030 0.000 1.151 348 T CB 1.325 70.182 68.868 -0.019 0.000 0.946 348 T HN 1.551 nan 8.240 nan 0.000 0.542 349 A N 3.439 126.288 122.820 0.050 0.000 1.902 349 A HA 0.053 4.373 4.320 -0.000 0.000 0.217 349 A C 2.550 180.158 177.584 0.039 0.000 1.181 349 A CA 1.615 53.678 52.037 0.043 0.000 0.623 349 A CB -1.062 17.966 19.000 0.047 0.000 0.818 349 A HN 0.950 nan 8.150 nan 0.000 0.443 350 A N -0.558 122.283 122.820 0.035 0.000 1.908 350 A HA -0.034 4.286 4.320 -0.000 0.000 0.218 350 A C 2.243 179.849 177.584 0.037 0.000 1.181 350 A CA 1.906 53.967 52.037 0.039 0.000 0.627 350 A CB -0.961 18.059 19.000 0.035 0.000 0.818 350 A HN 0.405 nan 8.150 nan 0.000 0.445 351 V N -0.258 119.652 119.914 -0.006 0.000 2.358 351 V HA -0.219 3.901 4.120 -0.000 0.000 0.246 351 V C 3.051 179.081 176.094 -0.107 0.000 1.047 351 V CA 1.903 64.166 62.300 -0.061 0.000 1.035 351 V CB -1.209 30.499 31.823 -0.191 0.000 0.658 351 V HN 0.621 nan 8.190 nan 0.000 0.452 352 A N -0.222 122.536 122.820 -0.103 0.000 1.902 352 A HA -0.180 4.140 4.320 -0.000 0.000 0.217 352 A C 2.480 180.123 177.584 0.099 0.000 1.181 352 A CA 2.030 54.035 52.037 -0.052 0.000 0.623 352 A CB -0.795 18.196 19.000 -0.015 0.000 0.818 352 A HN 0.407 nan 8.150 nan 0.000 0.443 353 V N 0.232 120.212 119.914 0.110 0.000 2.343 353 V HA -0.260 3.860 4.120 -0.000 0.000 0.247 353 V C 2.090 178.251 176.094 0.113 0.000 1.051 353 V CA 2.813 65.189 62.300 0.126 0.000 1.036 353 V CB -0.646 31.238 31.823 0.102 0.000 0.654 353 V HN 0.709 nan 8.190 nan 0.000 0.451 354 E N -0.660 119.631 120.200 0.150 0.000 2.077 354 E HA -0.178 4.172 4.350 -0.000 0.000 0.193 354 E C 2.066 178.811 176.600 0.242 0.000 0.989 354 E CA 1.613 58.119 56.400 0.175 0.000 0.800 354 E CB -0.262 29.557 29.700 0.199 0.000 0.746 354 E HN 0.671 nan 8.360 nan 0.000 0.452 355 F N 0.979 120.940 119.950 0.018 0.000 2.134 355 F HA -0.141 4.386 4.527 -0.000 0.000 0.299 355 F C 2.412 178.237 175.800 0.042 0.000 1.097 355 F CA 1.088 59.096 58.000 0.013 0.000 1.264 355 F CB -0.826 38.159 39.000 -0.025 0.000 1.001 355 F HN -0.012 nan 8.300 nan 0.000 0.479 356 A N -0.371 122.592 122.820 0.239 0.000 1.902 356 A HA -0.205 4.115 4.320 -0.000 0.000 0.217 356 A C 2.352 179.985 177.584 0.083 0.000 1.181 356 A CA 1.770 53.908 52.037 0.168 0.000 0.623 356 A CB -0.735 18.365 19.000 0.167 0.000 0.818 356 A HN 0.317 nan 8.150 nan 0.000 0.443 357 R N -0.912 119.594 120.500 0.010 0.000 2.066 357 R HA -0.079 4.261 4.340 -0.000 0.000 0.232 357 R C 2.093 178.411 176.300 0.030 0.000 1.131 357 R CA 1.560 57.643 56.100 -0.028 0.000 0.955 357 R CB -0.398 29.876 30.300 -0.042 0.000 0.851 357 R HN 0.458 nan 8.270 nan 0.000 0.432 358 L N -0.109 121.156 121.223 0.070 0.000 2.083 358 L HA -0.179 4.161 4.340 -0.000 0.000 0.209 358 L C 2.024 178.967 176.870 0.121 0.000 1.083 358 L CA 1.670 56.570 54.840 0.101 0.000 0.752 358 L CB -0.606 41.477 42.059 0.041 0.000 0.899 358 L HN 0.233 nan 8.230 nan 0.000 0.433 359 Y N 0.173 120.459 120.300 -0.023 0.000 2.242 359 Y HA -0.133 4.417 4.550 -0.000 0.000 0.291 359 Y C 2.329 178.223 175.900 -0.010 0.000 1.137 359 Y CA 1.246 59.330 58.100 -0.028 0.000 1.181 359 Y CB -0.558 37.887 38.460 -0.025 0.000 0.989 359 Y HN 0.264 nan 8.280 nan 0.000 0.527 360 A N -1.004 121.818 122.820 0.002 0.000 1.930 360 A HA -0.092 4.228 4.320 -0.000 0.000 0.217 360 A C 2.355 179.860 177.584 -0.131 0.000 1.175 360 A CA 1.737 53.716 52.037 -0.096 0.000 0.627 360 A CB -1.168 17.817 19.000 -0.025 0.000 0.815 360 A HN 0.305 nan 8.150 nan 0.000 0.443 361 V N -0.045 119.800 119.914 -0.116 0.000 2.323 361 V HA -0.236 3.884 4.120 -0.000 0.000 0.244 361 V C 2.556 178.528 176.094 -0.203 0.000 1.041 361 V CA 2.340 64.509 62.300 -0.218 0.000 1.025 361 V CB -0.633 30.994 31.823 -0.327 0.000 0.656 361 V HN 0.797 nan 8.190 nan 0.000 0.451 362 E N 0.013 120.167 120.200 -0.076 0.000 2.130 362 E HA -0.270 4.080 4.350 -0.000 0.000 0.196 362 E C 1.947 178.520 176.600 -0.045 0.000 0.998 362 E CA 1.646 58.049 56.400 0.006 0.000 0.806 362 E CB -0.232 29.494 29.700 0.044 0.000 0.738 362 E HN 0.361 nan 8.360 nan 0.000 0.459 363 L N 0.958 122.064 121.223 -0.194 0.000 2.027 363 L HA -0.064 4.276 4.340 -0.000 0.000 0.206 363 L C 2.393 179.242 176.870 -0.036 0.000 1.074 363 L CA 2.140 56.870 54.840 -0.184 0.000 0.745 363 L CB -0.851 41.008 42.059 -0.332 0.000 0.898 363 L HN 0.276 nan 8.230 nan 0.000 0.433 364 E N -1.818 118.352 120.200 -0.050 0.000 2.204 364 E HA -0.274 4.075 4.350 -0.000 0.000 0.194 364 E C 2.111 178.727 176.600 0.028 0.000 0.989 364 E CA 0.844 57.235 56.400 -0.016 0.000 0.824 364 E CB 0.047 29.715 29.700 -0.052 0.000 0.756 364 E HN 0.595 nan 8.360 nan 0.000 0.477 365 H N -1.067 117.946 119.070 -0.095 0.000 2.357 365 H HA -0.172 4.384 4.556 -0.000 0.000 0.301 365 H C 1.777 177.108 175.328 0.004 0.000 1.082 365 H CA 2.056 58.050 56.048 -0.092 0.000 1.342 365 H CB -0.232 29.459 29.762 -0.117 0.000 1.389 365 H HN 0.270 nan 8.280 nan 0.000 0.511 366 Y N 0.928 121.272 120.300 0.073 0.000 2.293 366 Y HA -0.145 4.405 4.550 -0.000 0.000 0.291 366 Y C 2.563 178.436 175.900 -0.045 0.000 1.137 366 Y CA 1.762 59.866 58.100 0.006 0.000 1.202 366 Y CB -0.010 38.461 38.460 0.020 0.000 0.990 366 Y HN 0.398 nan 8.280 nan 0.000 0.537 367 E N 0.226 120.530 120.200 0.173 0.000 2.072 367 E HA -0.210 4.140 4.350 -0.000 0.000 0.191 367 E C 1.965 178.534 176.600 -0.053 0.000 0.985 367 E CA 1.255 57.703 56.400 0.081 0.000 0.801 367 E CB -0.009 29.738 29.700 0.079 0.000 0.750 367 E HN 0.470 nan 8.360 nan 0.000 0.452 368 K N 0.124 120.469 120.400 -0.092 0.000 2.097 368 K HA -0.081 4.239 4.320 -0.000 0.000 0.205 368 K C 2.255 178.734 176.600 -0.203 0.000 1.050 368 K CA 0.914 57.119 56.287 -0.137 0.000 0.938 368 K CB -0.007 32.404 32.500 -0.148 0.000 0.718 368 K HN 0.212 nan 8.250 nan 0.000 0.442 369 L N 0.820 121.867 121.223 -0.292 0.000 2.072 369 L HA -0.121 4.219 4.340 -0.000 0.000 0.205 369 L C 1.737 178.425 176.870 -0.304 0.000 1.079 369 L CA 1.001 55.647 54.840 -0.323 0.000 0.752 369 L CB -0.072 41.748 42.059 -0.400 0.000 0.906 369 L HN 0.119 nan 8.230 nan 0.000 0.436 370 E N -0.293 119.673 120.200 -0.389 0.000 2.481 370 E HA 0.113 4.463 4.350 -0.000 0.000 0.198 370 E C 1.454 177.941 176.600 -0.189 0.000 1.027 370 E CA 0.676 56.861 56.400 -0.359 0.000 0.900 370 E CB 0.683 29.992 29.700 -0.651 0.000 0.993 370 E HN 0.423 nan 8.360 nan 0.000 0.482 371 G N 1.381 110.098 108.800 -0.138 0.000 2.186 371 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.266 371 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.266 371 G C 0.231 175.121 174.900 -0.016 0.000 0.982 371 G CA 0.852 45.913 45.100 -0.066 0.000 0.670 371 G HN 0.306 nan 8.290 nan 0.000 0.533 372 V N 1.123 121.043 119.914 0.010 0.000 2.851 372 V HA 0.730 4.850 4.120 -0.000 0.000 0.307 372 V C -2.217 173.984 176.094 0.179 0.000 1.129 372 V CA -1.507 60.843 62.300 0.083 0.000 0.932 372 V CB 2.688 34.557 31.823 0.077 0.000 1.024 372 V HN 0.089 nan 8.190 nan 0.000 0.426 373 P HA 0.175 nan 4.420 nan 0.000 0.272 373 P C -0.666 176.730 177.300 0.160 0.000 1.230 373 P CA -0.342 62.864 63.100 0.176 0.000 0.788 373 P CB 0.736 32.519 31.700 0.137 0.000 0.949 374 L N 1.907 123.144 121.223 0.022 0.000 2.467 374 L HA 0.143 4.483 4.340 -0.000 0.000 0.270 374 L C 1.366 178.222 176.870 -0.023 0.000 1.205 374 L CA 0.507 55.252 54.840 -0.159 0.000 0.828 374 L CB -0.339 41.506 42.059 -0.357 0.000 1.101 374 L HN 0.553 nan 8.230 nan 0.000 0.479 375 T N -0.289 114.251 114.554 -0.024 0.000 2.856 375 T HA 0.037 4.387 4.350 -0.000 0.000 0.306 375 T C 1.274 175.991 174.700 0.029 0.000 1.062 375 T CA -0.186 61.955 62.100 0.067 0.000 1.083 375 T CB 0.151 69.042 68.868 0.038 0.000 0.984 375 T HN 0.390 nan 8.240 nan 0.000 0.542 376 F N 2.152 122.102 119.950 -0.000 0.000 2.063 376 F HA -0.108 4.419 4.527 -0.000 0.000 0.298 376 F C 2.649 178.411 175.800 -0.064 0.000 1.109 376 F CA 2.129 60.115 58.000 -0.023 0.000 1.212 376 F CB -1.124 37.858 39.000 -0.030 0.000 0.973 376 F HN 0.788 nan 8.300 nan 0.000 0.480 377 A N -0.079 122.676 122.820 -0.109 0.000 1.978 377 A HA -0.114 4.206 4.320 -0.000 0.000 0.220 377 A C 2.487 179.883 177.584 -0.312 0.000 1.170 377 A CA 1.794 53.685 52.037 -0.243 0.000 0.636 377 A CB -1.782 17.150 19.000 -0.112 0.000 0.810 377 A HN 0.532 nan 8.150 nan 0.000 0.448 378 G N -0.515 108.146 108.800 -0.233 0.000 2.403 378 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.216 378 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.216 378 G C 1.635 176.377 174.900 -0.264 0.000 1.154 378 G CA 0.909 45.866 45.100 -0.238 0.000 0.784 378 G HN 0.585 nan 8.290 nan 0.000 0.538 379 K N -0.054 120.169 120.400 -0.296 0.000 2.097 379 K HA 0.042 4.362 4.320 -0.000 0.000 0.206 379 K C 2.365 178.862 176.600 -0.172 0.000 1.049 379 K CA 0.816 56.968 56.287 -0.224 0.000 0.933 379 K CB -0.209 32.135 32.500 -0.260 0.000 0.717 379 K HN 0.316 nan 8.250 nan 0.000 0.442 380 I N 1.550 121.885 120.570 -0.392 0.000 2.179 380 I HA -0.288 3.882 4.170 -0.000 0.000 0.242 380 I C 2.359 178.318 176.117 -0.262 0.000 1.088 380 I CA 0.972 62.073 61.300 -0.331 0.000 1.357 380 I CB -0.316 37.302 38.000 -0.637 0.000 1.051 380 I HN 0.249 nan 8.210 nan 0.000 0.409 381 N N 0.740 119.228 118.700 -0.353 0.000 2.223 381 N HA -0.212 4.528 4.740 -0.000 0.000 0.185 381 N C 1.994 177.443 175.510 -0.101 0.000 1.016 381 N CA 1.250 54.154 53.050 -0.244 0.000 0.863 381 N CB 0.003 38.365 38.487 -0.208 0.000 0.983 381 N HN 0.199 nan 8.380 nan 0.000 0.429 382 R N 0.688 121.139 120.500 -0.082 0.000 2.062 382 R HA -0.007 4.333 4.340 -0.000 0.000 0.229 382 R C 2.175 178.475 176.300 -0.000 0.000 1.128 382 R CA 0.692 56.783 56.100 -0.014 0.000 0.960 382 R CB -0.800 29.504 30.300 0.007 0.000 0.855 382 R HN 0.123 nan 8.270 nan 0.000 0.432 383 L N 0.443 121.652 121.223 -0.024 0.000 2.042 383 L HA -0.043 4.297 4.340 -0.000 0.000 0.210 383 L C 2.048 178.698 176.870 -0.367 0.000 1.076 383 L CA 2.218 56.851 54.840 -0.345 0.000 0.749 383 L CB -1.004 40.636 42.059 -0.697 0.000 0.893 383 L HN 0.295 nan 8.230 nan 0.000 0.432 384 A N -0.475 122.264 122.820 -0.134 0.000 1.908 384 A HA -0.208 4.112 4.320 -0.000 0.000 0.218 384 A C 2.277 179.895 177.584 0.056 0.000 1.181 384 A CA 2.157 54.258 52.037 0.106 0.000 0.627 384 A CB -0.843 18.380 19.000 0.371 0.000 0.818 384 A HN 0.503 nan 8.150 nan 0.000 0.445 385 I N -0.776 119.804 120.570 0.016 0.000 2.252 385 I HA -0.288 3.882 4.170 -0.000 0.000 0.245 385 I C 2.722 178.822 176.117 -0.029 0.000 1.102 385 I CA 1.387 62.694 61.300 0.012 0.000 1.385 385 I CB -0.252 37.750 38.000 0.004 0.000 1.064 385 I HN 0.341 nan 8.210 nan 0.000 0.414 386 M N -0.494 119.051 119.600 -0.091 0.000 2.117 386 M HA -0.190 4.290 4.480 -0.000 0.000 0.262 386 M C 2.401 178.661 176.300 -0.066 0.000 1.065 386 M CA 1.541 56.737 55.300 -0.174 0.000 1.114 386 M CB -0.422 31.988 32.600 -0.317 0.000 1.361 386 M HN 0.093 nan 8.290 nan 0.000 0.408 387 V N 0.212 120.124 119.914 -0.002 0.000 2.223 387 V HA -0.292 3.828 4.120 -0.000 0.000 0.244 387 V C 2.462 178.626 176.094 0.117 0.000 1.045 387 V CA 1.961 64.340 62.300 0.132 0.000 1.000 387 V CB -0.822 31.016 31.823 0.025 0.000 0.635 387 V HN 0.481 nan 8.190 nan 0.000 0.445 388 R N 0.433 120.987 120.500 0.089 0.000 2.154 388 R HA -0.180 4.160 4.340 -0.000 0.000 0.248 388 R C 1.966 178.303 176.300 0.062 0.000 1.155 388 R CA 1.785 57.934 56.100 0.083 0.000 0.979 388 R CB -0.721 29.630 30.300 0.086 0.000 0.869 388 R HN 0.579 nan 8.270 nan 0.000 0.452 389 G N -0.531 108.296 108.800 0.045 0.000 2.956 389 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.207 389 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.207 389 G C 0.754 175.686 174.900 0.053 0.000 1.162 389 G CA 0.106 45.223 45.100 0.028 0.000 0.796 389 G HN 0.361 nan 8.290 nan 0.000 0.527 390 N N -0.506 118.253 118.700 0.098 0.000 2.159 390 N HA 0.091 4.831 4.740 -0.000 0.000 0.217 390 N C 1.655 177.211 175.510 0.077 0.000 1.223 390 N CA -0.353 52.776 53.050 0.131 0.000 0.896 390 N CB 0.147 38.810 38.487 0.293 0.000 1.064 390 N HN 0.085 nan 8.380 nan 0.000 0.518 391 L N 0.657 121.915 121.223 0.059 0.000 2.042 391 L HA 0.029 4.369 4.340 -0.000 0.000 0.210 391 L C 1.986 178.870 176.870 0.024 0.000 1.076 391 L CA 2.063 56.926 54.840 0.038 0.000 0.749 391 L CB -0.873 41.208 42.059 0.036 0.000 0.893 391 L HN 0.198 nan 8.230 nan 0.000 0.432 392 A N -0.442 122.392 122.820 0.024 0.000 1.858 392 A HA -0.114 4.206 4.320 -0.000 0.000 0.216 392 A C 2.447 180.038 177.584 0.011 0.000 1.190 392 A CA 1.923 53.969 52.037 0.014 0.000 0.617 392 A CB -1.312 17.695 19.000 0.013 0.000 0.827 392 A HN 0.568 nan 8.150 nan 0.000 0.443 393 A N -0.437 122.394 122.820 0.018 0.000 2.019 393 A HA 0.185 4.505 4.320 -0.000 0.000 0.219 393 A C 2.373 179.956 177.584 -0.003 0.000 1.164 393 A CA 1.934 53.979 52.037 0.013 0.000 0.644 393 A CB -0.780 18.238 19.000 0.031 0.000 0.805 393 A HN 1.037 nan 8.150 nan 0.000 0.449 394 A N -0.869 121.949 122.820 -0.003 0.000 1.968 394 A HA -0.017 4.303 4.320 -0.000 0.000 0.217 394 A C 2.063 179.632 177.584 -0.025 0.000 1.169 394 A CA 1.560 53.583 52.037 -0.023 0.000 0.638 394 A CB -0.401 18.590 19.000 -0.015 0.000 0.812 394 A HN 0.417 nan 8.150 nan 0.000 0.446 395 M N -0.251 119.340 119.600 -0.014 0.000 2.279 395 M HA -0.103 4.377 4.480 -0.000 0.000 0.264 395 M C 1.216 177.504 176.300 -0.020 0.000 1.062 395 M CA 1.145 56.436 55.300 -0.015 0.000 1.099 395 M CB -1.113 31.483 32.600 -0.007 0.000 1.394 395 M HN 0.502 nan 8.290 nan 0.000 0.426 396 Q N -0.477 119.312 119.800 -0.019 0.000 2.212 396 Q HA 0.319 4.659 4.340 -0.000 0.000 0.213 396 Q C 1.063 177.043 176.000 -0.033 0.000 0.874 396 Q CA 0.276 56.066 55.803 -0.021 0.000 0.965 396 Q CB 0.309 29.039 28.738 -0.013 0.000 1.074 396 Q HN 0.685 nan 8.270 nan 0.000 0.473 397 G N 0.869 109.641 108.800 -0.047 0.000 2.241 397 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.244 397 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.244 397 G C 0.431 175.285 174.900 -0.077 0.000 0.998 397 G CA -0.277 44.779 45.100 -0.072 0.000 0.621 397 G HN 0.396 nan 8.290 nan 0.000 0.519 398 L N 1.383 122.573 121.223 -0.054 0.000 2.803 398 L HA 0.392 4.732 4.340 -0.000 0.000 0.241 398 L C 0.871 177.688 176.870 -0.089 0.000 1.404 398 L CA -0.502 54.304 54.840 -0.057 0.000 1.211 398 L CB -0.141 41.903 42.059 -0.026 0.000 1.585 398 L HN 0.313 nan 8.230 nan 0.000 0.430 399 L N 1.732 122.893 121.223 -0.102 0.000 2.360 399 L HA 0.432 4.772 4.340 -0.000 0.000 0.276 399 L C 0.294 177.063 176.870 -0.168 0.000 1.121 399 L CA 0.300 55.070 54.840 -0.117 0.000 0.845 399 L CB 0.903 42.906 42.059 -0.093 0.000 1.143 399 L HN 0.248 nan 8.230 nan 0.000 0.452 400 A N 6.063 128.738 122.820 -0.241 0.000 2.363 400 A HA 0.618 4.938 4.320 -0.000 0.000 0.296 400 A C -1.379 176.079 177.584 -0.209 0.000 1.237 400 A CA -0.450 51.380 52.037 -0.346 0.000 0.773 400 A CB 0.696 19.174 19.000 -0.870 0.000 1.153 400 A HN 0.581 nan 8.150 nan 0.000 0.473 401 L N 5.649 126.811 121.223 -0.103 0.000 2.301 401 L HA 0.511 4.851 4.340 -0.000 0.000 0.278 401 L C -2.212 174.671 176.870 0.021 0.000 1.022 401 L CA -1.566 53.266 54.840 -0.013 0.000 0.854 401 L CB 1.712 43.781 42.059 0.017 0.000 1.226 401 L HN 0.480 nan 8.230 nan 0.000 0.429 402 P HA 0.315 nan 4.420 nan 0.000 0.282 402 P C -1.451 175.982 177.300 0.221 0.000 1.259 402 P CA -0.711 62.429 63.100 0.066 0.000 0.826 402 P CB 2.315 33.972 31.700 -0.072 0.000 1.064 403 L N 2.542 123.876 121.223 0.185 0.000 2.381 403 L HA 0.516 4.856 4.340 -0.000 0.000 0.274 403 L C -1.247 175.757 176.870 0.222 0.000 0.988 403 L CA -0.910 54.062 54.840 0.220 0.000 0.824 403 L CB 1.449 43.597 42.059 0.148 0.000 1.263 403 L HN 0.200 nan 8.230 nan 0.000 0.410 404 L N 4.932 126.329 121.223 0.290 0.000 2.322 404 L HA 0.931 5.271 4.340 -0.000 0.000 0.281 404 L C -0.699 176.339 176.870 0.279 0.000 1.014 404 L CA -0.145 54.866 54.840 0.284 0.000 0.815 404 L CB 1.591 43.864 42.059 0.356 0.000 1.247 404 L HN 0.751 nan 8.230 nan 0.000 0.421 405 A N 3.341 126.319 122.820 0.265 0.000 2.330 405 A HA 0.930 5.250 4.320 -0.000 0.000 0.313 405 A C -0.331 177.423 177.584 0.283 0.000 1.124 405 A CA 0.128 52.308 52.037 0.238 0.000 0.774 405 A CB 1.208 20.316 19.000 0.180 0.000 1.198 405 A HN 0.965 nan 8.150 nan 0.000 0.465 406 G N -0.153 108.794 108.800 0.246 0.000 2.704 406 G HA2 0.526 4.486 3.960 -0.000 0.000 0.293 406 G HA3 0.526 4.486 3.960 -0.000 0.000 0.293 406 G C -2.075 172.845 174.900 0.033 0.000 1.421 406 G CA -0.429 44.815 45.100 0.239 0.000 0.870 406 G HN 0.790 nan 8.290 nan 0.000 0.492 407 Y N 1.093 121.373 120.300 -0.032 0.000 2.341 407 Y HA 0.568 5.118 4.550 -0.000 0.000 0.338 407 Y C -0.954 174.804 175.900 -0.237 0.000 0.965 407 Y CA -1.290 56.741 58.100 -0.115 0.000 1.108 407 Y CB 2.185 40.691 38.460 0.077 0.000 1.180 407 Y HN 0.435 nan 8.280 nan 0.000 0.458 408 D N 6.418 126.361 120.400 -0.761 0.000 2.317 408 D HA 0.146 4.786 4.640 -0.000 0.000 0.234 408 D C 1.301 177.123 176.300 -0.796 0.000 1.112 408 D CA -0.257 53.352 54.000 -0.652 0.000 0.840 408 D CB 0.698 41.185 40.800 -0.522 0.000 1.078 408 D HN 0.696 nan 8.370 nan 0.000 0.486 409 I N 1.531 121.631 120.570 -0.784 0.000 2.286 409 I HA -0.180 3.990 4.170 -0.000 0.000 0.248 409 I C 0.791 176.601 176.117 -0.512 0.000 1.115 409 I CA 1.096 61.955 61.300 -0.736 0.000 1.392 409 I CB -0.495 37.008 38.000 -0.828 0.000 1.065 409 I HN 0.342 nan 8.210 nan 0.000 0.418 410 H N 1.757 120.697 119.070 -0.216 0.000 2.547 410 H HA 0.480 5.036 4.556 -0.000 0.000 0.266 410 H C 1.224 176.470 175.328 -0.137 0.000 0.988 410 H CA -0.003 55.962 56.048 -0.137 0.000 1.147 410 H CB -0.054 29.658 29.762 -0.084 0.000 1.365 410 H HN 0.456 nan 8.280 nan 0.000 0.589 411 A N 1.112 123.845 122.820 -0.145 0.000 2.498 411 A HA 0.072 4.392 4.320 -0.000 0.000 0.239 411 A C 1.723 179.245 177.584 -0.103 0.000 1.068 411 A CA 0.272 52.224 52.037 -0.141 0.000 0.766 411 A CB 0.227 19.078 19.000 -0.249 0.000 1.003 411 A HN 0.526 nan 8.150 nan 0.000 0.497 412 S N 0.969 116.632 115.700 -0.062 0.000 2.368 412 S HA -0.111 4.359 4.470 -0.000 0.000 0.225 412 S C 0.535 175.108 174.600 -0.045 0.000 1.030 412 S CA 1.402 59.578 58.200 -0.040 0.000 0.999 412 S CB -0.224 62.962 63.200 -0.024 0.000 0.844 412 S HN 0.794 nan 8.310 nan 0.000 0.459 413 D N 1.531 121.897 120.400 -0.056 0.000 2.308 413 D HA 0.456 5.096 4.640 -0.000 0.000 0.242 413 D C -2.176 174.090 176.300 -0.056 0.000 1.059 413 D CA -2.609 51.367 54.000 -0.041 0.000 0.830 413 D CB 1.978 42.764 40.800 -0.024 0.000 1.161 413 D HN -0.117 nan 8.370 nan 0.000 0.494 414 P HA -0.103 nan 4.420 nan 0.000 0.217 414 P C 1.265 178.617 177.300 0.088 0.000 1.150 414 P CA 0.968 64.088 63.100 0.032 0.000 0.832 414 P CB 0.422 32.168 31.700 0.076 0.000 0.787 415 Q N -0.314 119.515 119.800 0.049 0.000 2.124 415 Q HA -0.078 4.262 4.340 -0.000 0.000 0.202 415 Q C 1.810 177.823 176.000 0.022 0.000 0.977 415 Q CA 1.860 57.688 55.803 0.042 0.000 0.850 415 Q CB -0.964 27.792 28.738 0.031 0.000 0.901 415 Q HN 0.362 nan 8.270 nan 0.000 0.429 416 S N -0.667 115.032 115.700 -0.002 0.000 2.597 416 S HA 0.386 4.856 4.470 -0.000 0.000 0.224 416 S C 1.687 176.246 174.600 -0.069 0.000 0.955 416 S CA 0.279 58.465 58.200 -0.022 0.000 0.933 416 S CB 0.379 63.566 63.200 -0.021 0.000 0.788 416 S HN 0.301 nan 8.310 nan 0.000 0.488 417 A N 2.070 124.838 122.820 -0.087 0.000 1.933 417 A HA 0.313 4.633 4.320 -0.000 0.000 0.218 417 A C 1.568 179.005 177.584 -0.245 0.000 1.175 417 A CA 0.904 52.769 52.037 -0.287 0.000 0.628 417 A CB -1.364 17.241 19.000 -0.659 0.000 0.814 417 A HN 0.658 nan 8.150 nan 0.000 0.444 418 G N 0.044 108.841 108.800 -0.006 0.000 2.432 418 G HA2 0.421 4.381 3.960 -0.000 0.000 0.239 418 G HA3 0.421 4.381 3.960 -0.000 0.000 0.239 418 G C -0.082 174.749 174.900 -0.115 0.000 1.291 418 G CA -0.403 44.696 45.100 -0.002 0.000 0.863 418 G HN 0.350 nan 8.290 nan 0.000 0.560 419 R N 1.268 121.670 120.500 -0.162 0.000 2.686 419 R HA 0.487 4.827 4.340 -0.000 0.000 0.286 419 R C -0.876 175.446 176.300 0.037 0.000 0.969 419 R CA -0.778 55.234 56.100 -0.148 0.000 0.898 419 R CB 2.269 32.273 30.300 -0.493 0.000 1.183 419 R HN 0.458 nan 8.270 nan 0.000 0.456 420 I N 2.015 122.635 120.570 0.082 0.000 2.466 420 I HA 0.414 4.584 4.170 -0.000 0.000 0.289 420 I C -0.589 175.606 176.117 0.130 0.000 1.026 420 I CA -1.034 60.337 61.300 0.118 0.000 1.078 420 I CB 2.316 40.357 38.000 0.068 0.000 1.249 420 I HN 0.086 nan 8.210 nan 0.000 0.429 421 V N 4.489 124.501 119.914 0.163 0.000 2.709 421 V HA 0.533 4.653 4.120 -0.000 0.000 0.308 421 V C -0.194 175.897 176.094 -0.004 0.000 1.062 421 V CA -0.548 61.797 62.300 0.075 0.000 0.901 421 V CB 2.154 34.045 31.823 0.114 0.000 1.003 421 V HN 0.851 nan 8.190 nan 0.000 0.425 422 S N 3.222 118.830 115.700 -0.153 0.000 2.568 422 S HA 0.889 5.359 4.470 -0.000 0.000 0.302 422 S C -1.130 173.251 174.600 -0.366 0.000 1.082 422 S CA -0.642 57.499 58.200 -0.097 0.000 1.009 422 S CB 1.813 64.995 63.200 -0.030 0.000 1.069 422 S HN 0.345 nan 8.310 nan 0.000 0.500 423 F N 1.021 121.018 119.950 0.079 0.000 2.540 423 F HA 0.456 4.983 4.527 -0.000 0.000 0.317 423 F C 0.122 175.948 175.800 0.043 0.000 1.104 423 F CA -0.748 57.304 58.000 0.085 0.000 0.913 423 F CB 1.783 40.836 39.000 0.088 0.000 1.170 423 F HN 0.762 nan 8.300 nan 0.000 0.450 424 D N 1.168 121.667 120.400 0.165 0.000 2.432 424 D HA 0.447 5.087 4.640 -0.000 0.000 0.258 424 D C 0.886 177.257 176.300 0.119 0.000 1.146 424 D CA -0.572 53.484 54.000 0.094 0.000 1.015 424 D CB 1.008 41.825 40.800 0.029 0.000 1.107 424 D HN 0.534 nan 8.370 nan 0.000 0.529 425 A N 0.144 123.005 122.820 0.069 0.000 2.076 425 A HA 0.084 4.404 4.320 -0.000 0.000 0.220 425 A C 1.919 179.545 177.584 0.069 0.000 1.160 425 A CA 1.680 53.752 52.037 0.059 0.000 0.653 425 A CB -1.053 17.963 19.000 0.027 0.000 0.801 425 A HN 0.700 nan 8.150 nan 0.000 0.455 426 A N -2.077 120.786 122.820 0.071 0.000 2.307 426 A HA 0.452 4.772 4.320 -0.000 0.000 0.218 426 A C 1.685 179.335 177.584 0.110 0.000 1.228 426 A CA 1.016 53.095 52.037 0.070 0.000 0.857 426 A CB -0.795 18.231 19.000 0.044 0.000 0.897 426 A HN 1.781 nan 8.150 nan 0.000 0.495 427 G N -1.371 107.530 108.800 0.169 0.000 2.199 427 G HA2 -0.086 3.874 3.960 -0.000 0.000 0.254 427 G HA3 -0.086 3.874 3.960 -0.000 0.000 0.254 427 G C 0.824 175.928 174.900 0.340 0.000 0.982 427 G CA 0.173 45.436 45.100 0.271 0.000 0.632 427 G HN 1.515 nan 8.290 nan 0.000 0.529 428 G N 0.755 109.654 108.800 0.165 0.000 2.353 428 G HA2 0.409 4.369 3.960 -0.000 0.000 0.239 428 G HA3 0.409 4.369 3.960 -0.000 0.000 0.239 428 G C 0.574 175.463 174.900 -0.018 0.000 1.295 428 G CA 0.585 45.688 45.100 0.005 0.000 0.884 428 G HN 1.060 nan 8.290 nan 0.000 0.537 429 W N 1.786 123.008 121.300 -0.130 0.000 2.781 429 W HA 0.673 5.333 4.660 -0.000 0.000 0.345 429 W C -0.985 175.355 176.519 -0.299 0.000 1.085 429 W CA -1.775 55.306 57.345 -0.440 0.000 1.198 429 W CB 1.401 30.516 29.460 -0.575 0.000 1.423 429 W HN 0.469 nan 8.180 nan 0.000 0.532 430 N N 1.255 119.814 118.700 -0.234 0.000 2.336 430 N HA 0.450 5.190 4.740 -0.000 0.000 0.290 430 N C -1.647 173.862 175.510 -0.001 0.000 1.058 430 N CA -0.541 52.394 53.050 -0.192 0.000 0.865 430 N CB 1.968 40.329 38.487 -0.209 0.000 1.581 430 N HN 0.429 nan 8.380 nan 0.000 0.480 431 I N 1.746 122.372 120.570 0.094 0.000 2.395 431 I HA 0.225 4.395 4.170 -0.000 0.000 0.289 431 I C 0.239 176.368 176.117 0.020 0.000 1.023 431 I CA -0.626 60.750 61.300 0.128 0.000 1.350 431 I CB 1.075 39.196 38.000 0.202 0.000 1.409 431 I HN 0.359 nan 8.210 nan 0.000 0.507 432 E N 6.706 126.904 120.200 -0.003 0.000 2.070 432 E HA 0.056 4.406 4.350 -0.000 0.000 0.282 432 E C 0.559 177.119 176.600 -0.066 0.000 1.104 432 E CA -0.030 56.332 56.400 -0.064 0.000 0.876 432 E CB 0.943 30.590 29.700 -0.089 0.000 1.055 432 E HN 0.488 nan 8.360 nan 0.000 0.401 433 E N 2.284 122.438 120.200 -0.076 0.000 2.216 433 E HA -0.126 4.224 4.350 -0.000 0.000 0.192 433 E C 0.973 177.524 176.600 -0.082 0.000 0.988 433 E CA 0.564 56.929 56.400 -0.057 0.000 0.834 433 E CB 0.371 30.041 29.700 -0.050 0.000 0.772 433 E HN 0.419 nan 8.360 nan 0.000 0.479 434 E N -0.064 120.034 120.200 -0.170 0.000 2.204 434 E HA -0.100 4.250 4.350 -0.000 0.000 0.194 434 E C 1.587 177.997 176.600 -0.317 0.000 0.989 434 E CA 1.087 57.325 56.400 -0.270 0.000 0.824 434 E CB 0.076 29.495 29.700 -0.469 0.000 0.756 434 E HN 0.440 nan 8.360 nan 0.000 0.477 435 G N 0.160 108.791 108.800 -0.282 0.000 2.253 435 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.209 435 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.209 435 G C 0.037 174.788 174.900 -0.249 0.000 0.997 435 G CA 0.086 45.071 45.100 -0.192 0.000 0.640 435 G HN 0.302 nan 8.290 nan 0.000 0.496 436 Y N -1.592 118.530 120.300 -0.297 0.000 2.656 436 Y HA 0.865 5.415 4.550 -0.000 0.000 0.334 436 Y C -0.761 175.071 175.900 -0.114 0.000 1.179 436 Y CA -1.105 56.867 58.100 -0.213 0.000 1.050 436 Y CB 1.023 39.292 38.460 -0.318 0.000 1.308 436 Y HN 0.500 nan 8.280 nan 0.000 0.456 437 Q N 1.443 121.303 119.800 0.101 0.000 2.633 437 Q HA 0.869 5.209 4.340 -0.000 0.000 0.289 437 Q C -2.115 173.951 176.000 0.110 0.000 0.940 437 Q CA -0.066 55.770 55.803 0.054 0.000 0.785 437 Q CB 2.385 31.117 28.738 -0.010 0.000 1.467 437 Q HN 1.469 nan 8.270 nan 0.000 0.401 438 A N 0.553 123.423 122.820 0.083 0.000 2.606 438 A HA 0.887 5.207 4.320 -0.000 0.000 0.293 438 A C -1.386 176.231 177.584 0.056 0.000 1.082 438 A CA -0.002 52.083 52.037 0.079 0.000 0.685 438 A CB 1.311 20.363 19.000 0.086 0.000 1.284 438 A HN 1.420 nan 8.150 nan 0.000 0.408 439 V N -1.813 118.136 119.914 0.057 0.000 3.114 439 V HA 1.029 5.149 4.120 -0.000 0.000 0.308 439 V C 0.183 176.303 176.094 0.044 0.000 1.168 439 V CA 0.022 62.350 62.300 0.047 0.000 1.015 439 V CB 0.946 32.805 31.823 0.060 0.000 1.050 439 V HN 2.944 nan 8.190 nan 0.000 0.433 440 G N 1.954 110.775 108.800 0.035 0.000 2.462 440 G HA2 0.159 4.119 3.960 -0.000 0.000 0.685 440 G HA3 0.159 4.119 3.960 -0.000 0.000 0.685 440 G C 0.477 175.401 174.900 0.040 0.000 1.295 440 G CA 0.338 45.463 45.100 0.041 0.000 0.941 440 G HN 2.258 nan 8.290 nan 0.000 0.554 441 S N -1.224 114.511 115.700 0.058 0.000 2.442 441 S HA 0.166 4.636 4.470 -0.000 0.000 0.236 441 S C 1.995 176.646 174.600 0.086 0.000 1.007 441 S CA 1.942 60.182 58.200 0.066 0.000 0.965 441 S CB 0.090 63.341 63.200 0.084 0.000 0.773 441 S HN 2.112 nan 8.310 nan 0.000 0.504 442 G N 1.125 109.990 108.800 0.108 0.000 3.453 442 G HA2 0.261 4.221 3.960 -0.000 0.000 0.263 442 G HA3 0.261 4.221 3.960 -0.000 0.000 0.263 442 G C 1.166 176.135 174.900 0.115 0.000 1.060 442 G CA 0.307 45.533 45.100 0.210 0.000 0.793 442 G HN 0.597 nan 8.290 nan 0.000 0.532 443 S N 0.373 116.086 115.700 0.023 0.000 2.400 443 S HA -0.113 4.357 4.470 -0.000 0.000 0.232 443 S C 2.172 176.739 174.600 -0.054 0.000 1.025 443 S CA 0.842 59.045 58.200 0.004 0.000 0.993 443 S CB -0.208 62.993 63.200 0.002 0.000 0.808 443 S HN 0.109 nan 8.310 nan 0.000 0.478 444 L N 0.380 121.475 121.223 -0.212 0.000 2.056 444 L HA 0.169 4.509 4.340 -0.000 0.000 0.207 444 L C 2.272 179.005 176.870 -0.229 0.000 1.078 444 L CA 1.494 56.160 54.840 -0.289 0.000 0.749 444 L CB -1.085 40.679 42.059 -0.492 0.000 0.901 444 L HN 0.268 nan 8.230 nan 0.000 0.433 445 F N -0.601 119.361 119.950 0.020 0.000 2.102 445 F HA -0.156 4.371 4.527 -0.000 0.000 0.298 445 F C 2.502 178.314 175.800 0.019 0.000 1.105 445 F CA 1.012 59.020 58.000 0.015 0.000 1.239 445 F CB -1.514 37.487 39.000 0.003 0.000 0.991 445 F HN 0.067 nan 8.300 nan 0.000 0.474 446 A N -0.137 122.797 122.820 0.190 0.000 1.902 446 A HA -0.212 4.108 4.320 -0.000 0.000 0.217 446 A C 2.269 179.896 177.584 0.073 0.000 1.181 446 A CA 1.763 53.871 52.037 0.119 0.000 0.623 446 A CB -0.735 18.328 19.000 0.105 0.000 0.818 446 A HN 0.331 nan 8.150 nan 0.000 0.443 447 K N -0.432 120.014 120.400 0.077 0.000 2.097 447 K HA -0.062 4.258 4.320 -0.000 0.000 0.205 447 K C 2.293 178.936 176.600 0.072 0.000 1.050 447 K CA 1.367 57.721 56.287 0.112 0.000 0.938 447 K CB -0.119 32.455 32.500 0.123 0.000 0.718 447 K HN 0.440 nan 8.250 nan 0.000 0.442 448 S N -0.043 115.694 115.700 0.061 0.000 2.406 448 S HA -0.104 4.366 4.470 -0.000 0.000 0.228 448 S C 1.874 176.492 174.600 0.031 0.000 1.020 448 S CA 1.163 59.398 58.200 0.057 0.000 0.965 448 S CB -0.058 63.187 63.200 0.076 0.000 0.798 448 S HN 0.341 nan 8.310 nan 0.000 0.488 449 S N 1.530 117.250 115.700 0.034 0.000 2.345 449 S HA -0.019 4.451 4.470 -0.000 0.000 0.220 449 S C 1.935 176.494 174.600 -0.068 0.000 1.031 449 S CA 1.062 59.271 58.200 0.016 0.000 0.996 449 S CB -0.339 62.892 63.200 0.051 0.000 0.882 449 S HN 0.442 nan 8.310 nan 0.000 0.445 450 M N 1.053 120.549 119.600 -0.173 0.000 2.202 450 M HA -0.100 4.380 4.480 -0.000 0.000 0.262 450 M C 2.340 178.330 176.300 -0.517 0.000 1.063 450 M CA 1.532 56.586 55.300 -0.410 0.000 1.097 450 M CB -0.378 31.778 32.600 -0.740 0.000 1.382 450 M HN 0.343 nan 8.290 nan 0.000 0.413 451 K N 0.410 120.584 120.400 -0.376 0.000 2.160 451 K HA -0.192 4.128 4.320 -0.000 0.000 0.206 451 K C 1.852 178.445 176.600 -0.012 0.000 1.047 451 K CA 1.230 57.452 56.287 -0.109 0.000 0.930 451 K CB 0.197 32.736 32.500 0.064 0.000 0.720 451 K HN 0.134 nan 8.250 nan 0.000 0.450 452 K N 0.366 120.754 120.400 -0.020 0.000 2.099 452 K HA 0.035 4.355 4.320 -0.000 0.000 0.203 452 K C 2.021 178.633 176.600 0.019 0.000 1.047 452 K CA 0.756 57.053 56.287 0.016 0.000 0.963 452 K CB -0.081 32.430 32.500 0.018 0.000 0.759 452 K HN 0.209 nan 8.250 nan 0.000 0.451 453 L N 0.225 121.448 121.223 0.000 0.000 2.478 453 L HA -0.073 4.267 4.340 -0.000 0.000 0.223 453 L C 2.176 179.079 176.870 0.055 0.000 1.140 453 L CA 0.368 55.217 54.840 0.014 0.000 0.842 453 L CB -0.437 41.624 42.059 0.004 0.000 0.953 453 L HN 0.047 nan 8.230 nan 0.000 0.452 454 Y N 1.669 121.908 120.300 -0.101 0.000 2.207 454 Y HA -0.303 4.247 4.550 -0.000 0.000 0.287 454 Y C 2.919 178.826 175.900 0.011 0.000 1.156 454 Y CA 1.252 59.319 58.100 -0.055 0.000 1.182 454 Y CB -0.372 38.062 38.460 -0.043 0.000 0.979 454 Y HN 0.296 nan 8.280 nan 0.000 0.521 455 S N -0.653 115.026 115.700 -0.036 0.000 2.465 455 S HA -0.245 4.225 4.470 -0.000 0.000 0.241 455 S C 1.552 176.078 174.600 -0.123 0.000 1.000 455 S CA 1.391 59.529 58.200 -0.104 0.000 0.964 455 S CB -0.561 62.629 63.200 -0.018 0.000 0.763 455 S HN 0.667 nan 8.310 nan 0.000 0.512 456 Q N 0.602 120.347 119.800 -0.092 0.000 2.444 456 Q HA 0.224 4.564 4.340 -0.000 0.000 0.206 456 Q C -0.497 175.444 176.000 -0.098 0.000 0.948 456 Q CA 0.023 55.782 55.803 -0.074 0.000 0.946 456 Q CB 0.209 28.923 28.738 -0.041 0.000 1.027 456 Q HN 0.411 nan 8.270 nan 0.000 0.513 457 V N 1.464 121.272 119.914 -0.176 0.000 2.406 457 V HA 0.080 4.199 4.120 -0.000 0.000 0.272 457 V C 0.944 176.959 176.094 -0.132 0.000 1.043 457 V CA 0.419 62.630 62.300 -0.147 0.000 0.915 457 V CB 1.176 32.898 31.823 -0.168 0.000 0.988 457 V HN 0.328 nan 8.190 nan 0.000 0.466 458 T N -0.264 114.250 114.554 -0.067 0.000 2.986 458 T HA 0.313 4.663 4.350 -0.000 0.000 0.264 458 T C -0.008 174.696 174.700 0.007 0.000 0.964 458 T CA 0.312 62.391 62.100 -0.034 0.000 0.895 458 T CB 0.144 68.988 68.868 -0.040 0.000 1.163 458 T HN 0.759 nan 8.240 nan 0.000 0.517 459 D N -1.242 119.140 120.400 -0.031 0.000 2.713 459 D HA 0.463 5.103 4.640 -0.000 0.000 0.306 459 D C 1.205 177.249 176.300 -0.425 0.000 1.299 459 D CA -0.475 53.472 54.000 -0.088 0.000 0.823 459 D CB 0.249 40.996 40.800 -0.088 0.000 1.353 459 D HN -0.073 nan 8.370 nan 0.000 0.447 460 G N -0.973 107.318 108.800 -0.848 0.000 2.501 460 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.220 460 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.220 460 G C 0.631 175.232 174.900 -0.498 0.000 1.114 460 G CA 0.885 45.267 45.100 -1.195 0.000 0.757 460 G HN 0.462 nan 8.290 nan 0.000 0.559 461 D N -0.011 120.210 120.400 -0.299 0.000 2.262 461 D HA -0.024 4.616 4.640 -0.000 0.000 0.212 461 D C 2.936 179.155 176.300 -0.134 0.000 0.964 461 D CA 1.184 55.078 54.000 -0.175 0.000 0.875 461 D CB -0.051 40.673 40.800 -0.126 0.000 0.996 461 D HN 0.395 nan 8.370 nan 0.000 0.497 462 S N -0.392 115.230 115.700 -0.131 0.000 2.387 462 S HA -0.010 4.460 4.470 -0.000 0.000 0.226 462 S C 2.196 176.759 174.600 -0.062 0.000 1.026 462 S CA 1.206 59.356 58.200 -0.084 0.000 0.972 462 S CB -0.595 62.560 63.200 -0.075 0.000 0.814 462 S HN 0.179 nan 8.310 nan 0.000 0.477 463 G N 1.580 110.330 108.800 -0.084 0.000 2.422 463 G HA2 -0.033 3.927 3.960 -0.000 0.000 0.218 463 G HA3 -0.033 3.927 3.960 -0.000 0.000 0.218 463 G C 1.373 176.283 174.900 0.016 0.000 1.140 463 G CA 0.861 45.967 45.100 0.011 0.000 0.775 463 G HN 0.491 nan 8.290 nan 0.000 0.545 464 L N 0.285 121.474 121.223 -0.058 0.000 2.109 464 L HA 0.218 4.558 4.340 -0.000 0.000 0.207 464 L C 2.572 179.436 176.870 -0.011 0.000 1.086 464 L CA 1.602 56.425 54.840 -0.028 0.000 0.760 464 L CB -0.396 41.622 42.059 -0.068 0.000 0.910 464 L HN 0.152 nan 8.230 nan 0.000 0.437 465 R N -0.907 119.576 120.500 -0.027 0.000 2.075 465 R HA -0.080 4.260 4.340 -0.000 0.000 0.232 465 R C 2.034 178.335 176.300 0.001 0.000 1.126 465 R CA 1.616 57.703 56.100 -0.022 0.000 0.963 465 R CB -0.220 30.057 30.300 -0.039 0.000 0.858 465 R HN 0.353 nan 8.270 nan 0.000 0.435 466 V N 1.066 120.989 119.914 0.015 0.000 2.720 466 V HA -0.199 3.921 4.120 -0.000 0.000 0.256 466 V C 2.335 178.458 176.094 0.048 0.000 1.082 466 V CA 1.734 64.055 62.300 0.035 0.000 1.101 466 V CB -0.405 31.457 31.823 0.066 0.000 0.693 466 V HN 0.460 nan 8.190 nan 0.000 0.479 467 A N -0.160 122.695 122.820 0.058 0.000 1.855 467 A HA -0.084 4.236 4.320 -0.000 0.000 0.213 467 A C 2.298 179.924 177.584 0.070 0.000 1.195 467 A CA 1.590 53.669 52.037 0.071 0.000 0.610 467 A CB -0.569 18.480 19.000 0.082 0.000 0.837 467 A HN 0.309 nan 8.150 nan 0.000 0.444 468 V N 0.316 120.267 119.914 0.060 0.000 2.594 468 V HA -0.239 3.881 4.120 -0.000 0.000 0.253 468 V C 2.419 178.574 176.094 0.101 0.000 1.069 468 V CA 2.255 64.601 62.300 0.077 0.000 1.082 468 V CB -0.728 31.128 31.823 0.055 0.000 0.680 468 V HN 0.760 nan 8.190 nan 0.000 0.469 469 E N 0.424 120.666 120.200 0.070 0.000 2.107 469 E HA -0.145 4.205 4.350 -0.000 0.000 0.191 469 E C 2.248 178.930 176.600 0.137 0.000 0.982 469 E CA 1.111 57.561 56.400 0.085 0.000 0.809 469 E CB -0.231 29.485 29.700 0.028 0.000 0.756 469 E HN 0.561 nan 8.360 nan 0.000 0.459 470 A N 0.493 123.370 122.820 0.094 0.000 1.969 470 A HA -0.126 4.194 4.320 -0.000 0.000 0.218 470 A C 2.005 179.656 177.584 0.112 0.000 1.169 470 A CA 0.867 52.956 52.037 0.088 0.000 0.635 470 A CB -0.369 18.662 19.000 0.051 0.000 0.810 470 A HN 0.318 nan 8.150 nan 0.000 0.445 471 L N -2.109 119.185 121.223 0.119 0.000 2.313 471 L HA 0.006 4.346 4.340 -0.000 0.000 0.214 471 L C 2.133 179.074 176.870 0.117 0.000 1.119 471 L CA 1.345 56.251 54.840 0.110 0.000 0.809 471 L CB -0.863 41.259 42.059 0.104 0.000 0.933 471 L HN 0.585 nan 8.230 nan 0.000 0.449 472 Y N 0.076 120.394 120.300 0.031 0.000 2.184 472 Y HA -0.197 4.353 4.550 0.000 0.000 0.290 472 Y C 2.266 178.168 175.900 0.003 0.000 1.129 472 Y CA 1.665 59.775 58.100 0.017 0.000 1.144 472 Y CB -0.030 38.441 38.460 0.019 0.000 0.995 472 Y HN 0.210 nan 8.280 nan 0.000 0.513 473 D N 0.060 120.527 120.400 0.112 0.000 2.144 473 D HA -0.164 4.476 4.640 -0.000 0.000 0.199 473 D C 2.199 178.466 176.300 -0.055 0.000 0.984 473 D CA 1.357 55.369 54.000 0.020 0.000 0.834 473 D CB -0.381 40.478 40.800 0.100 0.000 0.955 473 D HN 0.490 nan 8.370 nan 0.000 0.465 474 A N 0.941 123.776 122.820 0.026 0.000 1.930 474 A HA 0.020 4.340 4.320 -0.000 0.000 0.217 474 A C 2.294 179.844 177.584 -0.057 0.000 1.175 474 A CA 1.824 53.907 52.037 0.077 0.000 0.627 474 A CB -0.505 18.576 19.000 0.134 0.000 0.815 474 A HN 0.221 nan 8.150 nan 0.000 0.443 475 A N -0.431 122.319 122.820 -0.117 0.000 2.015 475 A HA -0.130 4.189 4.320 -0.000 0.000 0.219 475 A C 1.798 179.229 177.584 -0.255 0.000 1.163 475 A CA 1.872 53.807 52.037 -0.170 0.000 0.646 475 A CB -0.497 18.390 19.000 -0.189 0.000 0.806 475 A HN 0.443 nan 8.150 nan 0.000 0.448 476 D N 0.024 120.222 120.400 -0.337 0.000 2.144 476 D HA -0.095 4.545 4.640 -0.000 0.000 0.200 476 D C 0.709 176.812 176.300 -0.328 0.000 0.978 476 D CA 1.270 55.068 54.000 -0.338 0.000 0.833 476 D CB -0.029 40.573 40.800 -0.330 0.000 0.961 476 D HN 0.421 nan 8.370 nan 0.000 0.470 477 D N -0.763 119.355 120.400 -0.469 0.000 2.398 477 D HA 0.059 4.699 4.640 -0.000 0.000 0.210 477 D C -0.367 175.624 176.300 -0.515 0.000 1.094 477 D CA 0.018 53.600 54.000 -0.698 0.000 0.839 477 D CB 0.702 40.590 40.800 -1.521 0.000 0.963 477 D HN 0.184 nan 8.370 nan 0.000 0.506 478 D N -0.183 120.065 120.400 -0.253 0.000 2.696 478 D HA 0.093 4.733 4.640 -0.000 0.000 0.251 478 D C 1.012 177.283 176.300 -0.049 0.000 1.188 478 D CA -0.528 53.451 54.000 -0.035 0.000 0.876 478 D CB 1.624 42.507 40.800 0.137 0.000 1.334 478 D HN -0.203 nan 8.370 nan 0.000 0.540 479 S N 2.323 118.001 115.700 -0.037 0.000 2.481 479 S HA -0.007 4.463 4.470 -0.000 0.000 0.231 479 S C 1.829 176.404 174.600 -0.042 0.000 0.996 479 S CA 0.499 58.670 58.200 -0.048 0.000 0.942 479 S CB -0.012 63.163 63.200 -0.041 0.000 0.768 479 S HN 0.465 nan 8.310 nan 0.000 0.520 480 A N 1.093 123.900 122.820 -0.022 0.000 2.119 480 A HA 0.240 4.560 4.320 -0.000 0.000 0.216 480 A C 1.095 178.660 177.584 -0.033 0.000 1.152 480 A CA 0.556 52.571 52.037 -0.038 0.000 0.708 480 A CB -0.399 18.588 19.000 -0.021 0.000 0.805 480 A HN 0.437 nan 8.150 nan 0.000 0.460 481 T N 0.722 115.264 114.554 -0.020 0.000 2.749 481 T HA 0.514 4.864 4.350 -0.000 0.000 0.287 481 T C 0.310 174.981 174.700 -0.047 0.000 0.970 481 T CA 0.043 62.132 62.100 -0.019 0.000 0.980 481 T CB 1.422 70.294 68.868 0.006 0.000 0.924 481 T HN 0.327 nan 8.240 nan 0.000 0.456 482 G N 1.787 110.559 108.800 -0.046 0.000 2.372 482 G HA2 0.575 4.535 3.960 -0.000 0.000 0.283 482 G HA3 0.575 4.535 3.960 -0.000 0.000 0.283 482 G C 0.343 175.207 174.900 -0.060 0.000 1.177 482 G CA -0.587 44.476 45.100 -0.062 0.000 0.842 482 G HN 0.847 nan 8.290 nan 0.000 0.503 483 G N 1.130 109.880 108.800 -0.083 0.000 2.568 483 G HA2 0.704 4.664 3.960 -0.000 0.000 0.293 483 G HA3 0.704 4.664 3.960 -0.000 0.000 0.293 483 G C -2.259 172.614 174.900 -0.044 0.000 1.347 483 G CA -1.175 43.890 45.100 -0.060 0.000 1.039 483 G HN 0.584 nan 8.290 nan 0.000 0.523 484 P HA 0.090 nan 4.420 nan 0.000 0.262 484 P C -1.041 176.125 177.300 -0.223 0.000 1.199 484 P CA 0.058 63.091 63.100 -0.112 0.000 0.763 484 P CB 0.964 32.740 31.700 0.126 0.000 0.790 485 D N 3.869 124.030 120.400 -0.399 0.000 2.441 485 D HA 0.065 4.705 4.640 -0.000 0.000 0.221 485 D C 0.861 176.948 176.300 -0.354 0.000 1.156 485 D CA -0.416 53.406 54.000 -0.296 0.000 0.896 485 D CB 0.436 41.089 40.800 -0.244 0.000 1.028 485 D HN 0.009 nan 8.370 nan 0.000 0.509 486 L N 3.900 125.016 121.223 -0.177 0.000 2.291 486 L HA -0.061 4.279 4.340 -0.000 0.000 0.214 486 L C 2.317 179.166 176.870 -0.034 0.000 1.120 486 L CA 0.618 55.419 54.840 -0.066 0.000 0.799 486 L CB -0.270 41.808 42.059 0.033 0.000 0.925 486 L HN 0.340 nan 8.230 nan 0.000 0.446 487 V N -0.857 119.024 119.914 -0.054 0.000 2.407 487 V HA -0.170 3.950 4.120 -0.000 0.000 0.245 487 V C 2.371 178.446 176.094 -0.031 0.000 1.041 487 V CA 1.467 63.749 62.300 -0.030 0.000 1.040 487 V CB -0.401 31.404 31.823 -0.030 0.000 0.671 487 V HN 0.387 nan 8.190 nan 0.000 0.455 488 R N -0.244 120.217 120.500 -0.064 0.000 2.290 488 R HA 0.286 4.626 4.340 -0.000 0.000 0.197 488 R C 1.374 177.647 176.300 -0.046 0.000 0.913 488 R CA 0.635 56.705 56.100 -0.050 0.000 1.040 488 R CB 0.395 30.657 30.300 -0.062 0.000 0.992 488 R HN 0.544 nan 8.270 nan 0.000 0.500 489 G N 2.130 110.870 108.800 -0.100 0.000 2.289 489 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.280 489 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.280 489 G C -0.124 174.707 174.900 -0.116 0.000 1.089 489 G CA -0.171 44.917 45.100 -0.020 0.000 0.939 489 G HN 0.205 nan 8.290 nan 0.000 0.499 490 I N -0.430 119.861 120.570 -0.466 0.000 2.404 490 I HA 0.717 4.887 4.170 -0.000 0.000 0.293 490 I C 0.098 175.844 176.117 -0.618 0.000 0.992 490 I CA -0.891 60.233 61.300 -0.294 0.000 1.149 490 I CB 1.212 39.108 38.000 -0.172 0.000 1.315 490 I HN 0.030 nan 8.210 nan 0.000 0.446 491 F N 5.047 125.002 119.950 0.008 0.000 2.640 491 F HA 0.568 5.095 4.527 0.000 0.000 0.324 491 F C -2.315 173.490 175.800 0.009 0.000 1.077 491 F CA -2.416 55.592 58.000 0.014 0.000 0.965 491 F CB 0.970 39.978 39.000 0.013 0.000 1.351 491 F HN 0.193 nan 8.300 nan 0.000 0.487 492 P HA 0.118 nan 4.420 nan 0.000 0.269 492 P C -0.644 176.715 177.300 0.098 0.000 1.217 492 P CA -0.168 63.001 63.100 0.115 0.000 0.783 492 P CB 0.391 32.160 31.700 0.113 0.000 0.898 493 T N -1.504 113.076 114.554 0.044 0.000 2.895 493 T HA 0.814 5.164 4.350 -0.000 0.000 0.283 493 T C -0.616 174.093 174.700 0.014 0.000 1.014 493 T CA -0.781 61.330 62.100 0.019 0.000 1.037 493 T CB 1.515 70.365 68.868 -0.030 0.000 1.006 493 T HN 0.452 nan 8.240 nan 0.000 0.468 494 A N 1.626 124.454 122.820 0.014 0.000 2.556 494 A HA 0.837 5.157 4.320 -0.000 0.000 0.294 494 A C -1.165 176.433 177.584 0.024 0.000 1.091 494 A CA -0.830 51.222 52.037 0.024 0.000 0.704 494 A CB 1.943 20.962 19.000 0.031 0.000 1.300 494 A HN 0.915 nan 8.150 nan 0.000 0.406 495 V N 1.345 121.284 119.914 0.042 0.000 2.841 495 V HA 0.607 4.727 4.120 -0.000 0.000 0.310 495 V C -0.838 175.298 176.094 0.071 0.000 1.090 495 V CA -0.374 61.956 62.300 0.049 0.000 0.930 495 V CB 1.897 33.755 31.823 0.059 0.000 1.014 495 V HN 0.886 nan 8.190 nan 0.000 0.425 496 I N 4.551 125.161 120.570 0.065 0.000 2.689 496 I HA 0.690 4.860 4.170 -0.000 0.000 0.299 496 I C -1.457 174.705 176.117 0.075 0.000 1.059 496 I CA -0.732 60.629 61.300 0.102 0.000 1.055 496 I CB 1.917 39.975 38.000 0.096 0.000 1.243 496 I HN 0.591 nan 8.210 nan 0.000 0.425 497 I N 6.207 126.827 120.570 0.083 0.000 2.548 497 I HA 0.394 4.564 4.170 -0.000 0.000 0.287 497 I C -1.517 174.515 176.117 -0.142 0.000 1.103 497 I CA -0.504 60.800 61.300 0.007 0.000 1.049 497 I CB 1.707 39.752 38.000 0.075 0.000 1.232 497 I HN 0.563 nan 8.210 nan 0.000 0.429 498 D N 4.687 124.924 120.400 -0.271 0.000 2.801 498 D HA 0.503 5.143 4.640 -0.000 0.000 0.277 498 D C 1.000 176.784 176.300 -0.861 0.000 1.125 498 D CA -0.563 53.037 54.000 -0.666 0.000 1.102 498 D CB 0.744 41.379 40.800 -0.276 0.000 1.400 498 D HN 0.352 nan 8.370 nan 0.000 0.601 499 A N -0.573 121.748 122.820 -0.831 0.000 2.032 499 A HA -0.178 4.142 4.320 -0.000 0.000 0.221 499 A C 1.179 178.887 177.584 0.208 0.000 1.165 499 A CA 1.706 53.731 52.037 -0.020 0.000 0.645 499 A CB -0.806 18.294 19.000 0.167 0.000 0.807 499 A HN 0.525 nan 8.150 nan 0.000 0.453 500 D N -0.627 119.803 120.400 0.051 0.000 2.319 500 D HA 0.361 5.001 4.640 -0.000 0.000 0.230 500 D C 1.076 177.358 176.300 -0.029 0.000 1.094 500 D CA 1.225 55.259 54.000 0.056 0.000 0.856 500 D CB -0.089 40.716 40.800 0.007 0.000 0.915 500 D HN 0.645 nan 8.370 nan 0.000 0.517 501 G N 0.434 109.175 108.800 -0.099 0.000 2.655 501 G HA2 0.076 4.036 3.960 -0.000 0.000 0.680 501 G HA3 0.076 4.036 3.960 -0.000 0.000 0.680 501 G C -0.574 174.186 174.900 -0.234 0.000 1.302 501 G CA -0.522 44.302 45.100 -0.459 0.000 0.872 501 G HN 0.353 nan 8.290 nan 0.000 0.540 502 A N -0.659 122.024 122.820 -0.227 0.000 2.320 502 A HA 0.788 5.108 4.320 -0.000 0.000 0.287 502 A C 0.415 177.971 177.584 -0.047 0.000 1.181 502 A CA 0.329 52.318 52.037 -0.081 0.000 0.831 502 A CB 0.694 19.675 19.000 -0.031 0.000 1.102 502 A HN 2.117 nan 8.150 nan 0.000 0.513 503 V N 1.508 121.413 119.914 -0.015 0.000 2.823 503 V HA 0.393 4.513 4.120 -0.000 0.000 0.312 503 V C -0.598 175.503 176.094 0.012 0.000 1.072 503 V CA -1.207 61.089 62.300 -0.006 0.000 0.937 503 V CB 1.920 33.737 31.823 -0.011 0.000 1.013 503 V HN 0.808 nan 8.190 nan 0.000 0.430 504 D N 1.987 122.395 120.400 0.013 0.000 2.351 504 D HA 0.325 4.965 4.640 -0.000 0.000 0.251 504 D C -0.122 176.181 176.300 0.006 0.000 1.137 504 D CA 0.067 54.077 54.000 0.016 0.000 0.879 504 D CB 2.182 42.995 40.800 0.020 0.000 1.181 504 D HN 0.343 nan 8.370 nan 0.000 0.448 505 V N 5.142 125.058 119.914 0.004 0.000 2.614 505 V HA 0.139 4.259 4.120 -0.000 0.000 0.291 505 V C -1.629 174.456 176.094 -0.014 0.000 1.049 505 V CA -1.121 61.173 62.300 -0.009 0.000 1.038 505 V CB 0.841 32.658 31.823 -0.010 0.000 0.980 505 V HN 0.457 nan 8.190 nan 0.000 0.481 506 P HA 0.146 nan 4.420 nan 0.000 0.276 506 P C 0.649 177.920 177.300 -0.049 0.000 1.230 506 P CA -0.219 62.864 63.100 -0.029 0.000 0.776 506 P CB 1.161 32.842 31.700 -0.032 0.000 0.888 507 E N 2.661 122.837 120.200 -0.040 0.000 2.086 507 E HA -0.286 4.064 4.350 -0.000 0.000 0.205 507 E C 1.770 178.252 176.600 -0.197 0.000 1.027 507 E CA 2.672 59.029 56.400 -0.071 0.000 0.830 507 E CB -0.293 29.402 29.700 -0.008 0.000 0.751 507 E HN 0.544 nan 8.360 nan 0.000 0.456 508 S N 0.196 115.798 115.700 -0.163 0.000 2.383 508 S HA -0.253 4.217 4.470 -0.000 0.000 0.229 508 S C 1.979 176.459 174.600 -0.201 0.000 1.030 508 S CA 1.388 59.469 58.200 -0.199 0.000 1.002 508 S CB -0.427 62.703 63.200 -0.117 0.000 0.829 508 S HN 0.203 nan 8.310 nan 0.000 0.467 509 R N 1.451 121.864 120.500 -0.145 0.000 2.148 509 R HA 0.246 4.586 4.340 -0.000 0.000 0.227 509 R C 1.890 178.102 176.300 -0.147 0.000 1.103 509 R CA 1.272 57.298 56.100 -0.124 0.000 0.983 509 R CB -0.886 29.362 30.300 -0.086 0.000 0.874 509 R HN 0.602 nan 8.270 nan 0.000 0.451 510 I N -0.030 120.433 120.570 -0.179 0.000 2.333 510 I HA -0.062 4.108 4.170 -0.000 0.000 0.246 510 I C 2.206 178.140 176.117 -0.305 0.000 1.106 510 I CA 0.980 62.180 61.300 -0.167 0.000 1.411 510 I CB -0.326 37.621 38.000 -0.089 0.000 1.082 510 I HN 0.252 nan 8.210 nan 0.000 0.420 511 A N 0.300 122.720 122.820 -0.667 0.000 1.908 511 A HA -0.292 4.028 4.320 -0.000 0.000 0.218 511 A C 2.303 179.663 177.584 -0.373 0.000 1.181 511 A CA 2.050 53.471 52.037 -1.027 0.000 0.627 511 A CB -0.685 17.577 19.000 -1.230 0.000 0.818 511 A HN 0.475 nan 8.150 nan 0.000 0.445 512 E N -0.829 119.210 120.200 -0.269 0.000 2.038 512 E HA -0.211 4.139 4.350 -0.000 0.000 0.195 512 E C 1.893 178.426 176.600 -0.113 0.000 1.000 512 E CA 1.387 57.697 56.400 -0.151 0.000 0.803 512 E CB -0.191 29.432 29.700 -0.127 0.000 0.750 512 E HN 0.411 nan 8.360 nan 0.000 0.448 513 L N 0.604 121.759 121.223 -0.113 0.000 2.131 513 L HA -0.109 4.231 4.340 -0.000 0.000 0.210 513 L C 2.168 178.995 176.870 -0.070 0.000 1.092 513 L CA 1.851 56.642 54.840 -0.081 0.000 0.759 513 L CB -0.633 41.386 42.059 -0.068 0.000 0.903 513 L HN 0.166 nan 8.230 nan 0.000 0.435 514 A N -0.688 122.104 122.820 -0.046 0.000 1.855 514 A HA -0.193 4.127 4.320 -0.000 0.000 0.215 514 A C 2.405 179.968 177.584 -0.034 0.000 1.191 514 A CA 1.509 53.551 52.037 0.009 0.000 0.613 514 A CB -0.478 18.643 19.000 0.202 0.000 0.829 514 A HN 0.388 nan 8.150 nan 0.000 0.442 515 R N -0.386 120.111 120.500 -0.005 0.000 2.117 515 R HA -0.150 4.190 4.340 -0.000 0.000 0.243 515 R C 2.430 178.697 176.300 -0.056 0.000 1.143 515 R CA 1.245 57.339 56.100 -0.011 0.000 0.968 515 R CB -0.508 29.789 30.300 -0.005 0.000 0.863 515 R HN 0.540 nan 8.270 nan 0.000 0.444 516 A N 1.279 124.057 122.820 -0.071 0.000 1.865 516 A HA -0.174 4.146 4.320 -0.000 0.000 0.217 516 A C 2.158 179.676 177.584 -0.109 0.000 1.191 516 A CA 1.390 53.381 52.037 -0.078 0.000 0.623 516 A CB -0.534 18.422 19.000 -0.074 0.000 0.826 516 A HN 0.191 nan 8.150 nan 0.000 0.444 517 I N -0.352 120.122 120.570 -0.160 0.000 2.163 517 I HA -0.280 3.890 4.170 -0.000 0.000 0.243 517 I C 2.385 178.317 176.117 -0.308 0.000 1.085 517 I CA 1.427 62.573 61.300 -0.257 0.000 1.347 517 I CB -0.426 37.343 38.000 -0.384 0.000 1.044 517 I HN 0.328 nan 8.210 nan 0.000 0.408 518 I N 0.625 121.011 120.570 -0.307 0.000 2.069 518 I HA -0.350 3.820 4.170 -0.000 0.000 0.237 518 I C 2.668 178.734 176.117 -0.086 0.000 1.053 518 I CA 1.813 62.999 61.300 -0.190 0.000 1.311 518 I CB -0.427 37.535 38.000 -0.063 0.000 1.030 518 I HN 0.244 nan 8.210 nan 0.000 0.398 519 E N 0.748 120.911 120.200 -0.061 0.000 2.086 519 E HA -0.309 4.041 4.350 -0.000 0.000 0.200 519 E C 2.212 178.787 176.600 -0.041 0.000 1.012 519 E CA 2.149 58.527 56.400 -0.037 0.000 0.812 519 E CB -0.223 29.457 29.700 -0.033 0.000 0.743 519 E HN 0.334 nan 8.360 nan 0.000 0.453 520 S N -0.797 114.867 115.700 -0.060 0.000 2.442 520 S HA -0.125 4.345 4.470 -0.000 0.000 0.236 520 S C 1.797 176.372 174.600 -0.041 0.000 1.007 520 S CA 0.826 58.995 58.200 -0.052 0.000 0.965 520 S CB -0.219 62.942 63.200 -0.065 0.000 0.773 520 S HN 0.170 nan 8.310 nan 0.000 0.504 521 R N 1.447 121.920 120.500 -0.046 0.000 2.161 521 R HA 0.201 4.541 4.340 -0.000 0.000 0.213 521 R C 1.352 177.657 176.300 0.008 0.000 1.055 521 R CA 0.698 56.792 56.100 -0.009 0.000 0.996 521 R CB -0.779 29.533 30.300 0.020 0.000 0.901 521 R HN 0.627 nan 8.270 nan 0.000 0.456 522 S N 0.000 115.701 115.700 0.002 0.000 2.498 522 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 522 S CA 0.000 58.204 58.200 0.007 0.000 1.107 522 S CB 0.000 63.206 63.200 0.010 0.000 0.593 522 S HN 0.000 nan 8.310 nan 0.000 0.517