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_C 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 0.000 177.602 177.584 0.030 0.000 1.274 -39 A CA 0.000 52.050 52.037 0.023 0.000 0.836 -39 A CB 0.000 19.013 19.000 0.021 0.000 0.831 -38 V N 1.205 121.137 119.914 0.030 0.000 2.872 -38 V HA 0.096 4.216 4.120 -0.000 0.000 0.307 -38 V C 0.527 176.649 176.094 0.047 0.000 1.072 -38 V CA 0.330 62.651 62.300 0.035 0.000 1.148 -38 V CB 1.039 32.883 31.823 0.034 0.000 0.954 -38 V HN 0.681 nan 8.190 nan 0.000 0.490 -37 D N 3.335 123.764 120.400 0.049 0.000 2.317 -37 D HA 0.284 4.924 4.640 -0.000 0.000 0.234 -37 D C 0.452 176.796 176.300 0.072 0.000 1.112 -37 D CA -0.179 53.859 54.000 0.064 0.000 0.840 -37 D CB 1.469 42.300 40.800 0.051 0.000 1.078 -37 D HN 0.427 nan 8.370 nan 0.000 0.486 -36 L N 2.016 123.297 121.223 0.095 0.000 2.607 -36 L HA 0.081 4.421 4.340 -0.000 0.000 0.228 -36 L C 1.032 178.005 176.870 0.172 0.000 1.123 -36 L CA -0.168 54.743 54.840 0.119 0.000 0.890 -36 L CB -0.064 42.057 42.059 0.104 0.000 1.103 -36 L HN 0.367 nan 8.230 nan 0.000 0.468 -35 S N 0.112 115.902 115.700 0.149 0.000 3.682 -35 S HA -0.181 4.289 4.470 -0.000 0.000 0.354 -35 S C 0.401 175.193 174.600 0.319 0.000 1.034 -35 S CA 0.880 59.181 58.200 0.168 0.000 1.084 -35 S CB -1.080 62.143 63.200 0.038 0.000 0.903 -35 S HN 0.554 nan 8.310 nan 0.000 0.470 -34 S N -0.262 115.598 115.700 0.266 0.000 2.437 -34 S HA 0.649 5.119 4.470 -0.000 0.000 0.305 -34 S C 0.535 175.239 174.600 0.173 0.000 1.109 -34 S CA -0.724 57.611 58.200 0.225 0.000 1.099 -34 S CB 0.666 63.941 63.200 0.125 0.000 1.004 -34 S HN 0.358 nan 8.310 nan 0.000 0.475 -33 F N 4.759 124.624 119.950 -0.142 0.000 2.234 -33 F HA -0.019 4.508 4.527 -0.000 0.000 0.299 -33 F C 2.454 178.208 175.800 -0.076 0.000 1.087 -33 F CA 2.256 60.020 58.000 -0.395 0.000 1.340 -33 F CB -0.705 37.884 39.000 -0.685 0.000 1.031 -33 F HN 0.750 nan 8.300 nan 0.000 0.500 -32 T N -2.763 111.663 114.554 -0.214 0.000 2.896 -32 T HA -0.119 4.230 4.350 -0.000 0.000 0.263 -32 T C 1.662 176.257 174.700 -0.176 0.000 1.050 -32 T CA 1.305 63.242 62.100 -0.273 0.000 1.140 -32 T CB -0.615 68.169 68.868 -0.141 0.000 0.877 -32 T HN 0.159 nan 8.240 nan 0.000 0.457 -31 D N 0.533 120.895 120.400 -0.063 0.000 2.178 -31 D HA -0.004 4.635 4.640 -0.000 0.000 0.201 -31 D C 1.522 177.815 176.300 -0.011 0.000 0.980 -31 D CA 0.679 54.666 54.000 -0.021 0.000 0.842 -31 D CB -0.505 40.316 40.800 0.036 0.000 0.948 -31 D HN 0.472 nan 8.370 nan 0.000 0.472 -30 F N 1.136 121.008 119.950 -0.131 0.000 2.146 -30 F HA -0.070 4.457 4.527 -0.000 0.000 0.298 -30 F C 2.068 177.759 175.800 -0.181 0.000 1.096 -30 F CA 0.979 58.909 58.000 -0.116 0.000 1.275 -30 F CB -0.250 38.712 39.000 -0.063 0.000 1.008 -30 F HN -0.125 nan 8.300 nan 0.000 0.480 -29 L N 0.010 121.014 121.223 -0.365 0.000 2.046 -29 L HA -0.200 4.140 4.340 -0.000 0.000 0.208 -29 L C 2.747 179.418 176.870 -0.331 0.000 1.077 -29 L CA 1.544 56.123 54.840 -0.434 0.000 0.747 -29 L CB -0.599 41.190 42.059 -0.450 0.000 0.896 -29 L HN 0.128 nan 8.230 nan 0.000 0.432 -28 R N 0.217 120.571 120.500 -0.244 0.000 2.073 -28 R HA -0.162 4.178 4.340 -0.000 0.000 0.234 -28 R C 2.480 178.673 176.300 -0.177 0.000 1.134 -28 R CA 1.442 57.440 56.100 -0.170 0.000 0.952 -28 R CB -0.028 30.203 30.300 -0.117 0.000 0.850 -28 R HN 0.299 nan 8.270 nan 0.000 0.433 -27 R N -0.418 119.957 120.500 -0.208 0.000 2.075 -27 R HA -0.107 4.233 4.340 -0.000 0.000 0.232 -27 R C 2.055 178.207 176.300 -0.247 0.000 1.126 -27 R CA 1.616 57.601 56.100 -0.192 0.000 0.963 -27 R CB -0.093 30.117 30.300 -0.150 0.000 0.858 -27 R HN 0.415 nan 8.270 nan 0.000 0.435 -26 Q N -1.202 118.348 119.800 -0.416 0.000 2.322 -26 Q HA 0.263 4.603 4.340 -0.000 0.000 0.250 -26 Q C -0.109 175.709 176.000 -0.302 0.000 0.853 -26 Q CA 0.106 55.680 55.803 -0.381 0.000 0.951 -26 Q CB 1.603 30.028 28.738 -0.522 0.000 1.114 -26 Q HN 0.169 nan 8.270 nan 0.000 0.523 -25 A N 1.142 123.768 122.820 -0.323 0.000 3.159 -25 A HA 0.378 4.698 4.320 -0.000 0.000 0.330 -25 A C -2.340 175.149 177.584 -0.158 0.000 1.032 -25 A CA -1.095 50.823 52.037 -0.198 0.000 0.841 -25 A CB 0.452 19.352 19.000 -0.167 0.000 1.093 -25 A HN -0.068 nan 8.150 nan 0.000 0.478 -24 P HA -0.171 nan 4.420 nan 0.000 0.217 -24 P C 1.415 178.676 177.300 -0.064 0.000 1.150 -24 P CA 1.286 64.329 63.100 -0.095 0.000 0.832 -24 P CB 0.385 32.038 31.700 -0.077 0.000 0.787 -23 E N -0.505 119.664 120.200 -0.052 0.000 2.118 -23 E HA -0.191 4.159 4.350 -0.000 0.000 0.195 -23 E C 1.645 178.232 176.600 -0.021 0.000 0.992 -23 E CA 0.921 57.304 56.400 -0.029 0.000 0.804 -23 E CB -0.492 29.195 29.700 -0.022 0.000 0.741 -23 E HN -0.037 nan 8.360 nan 0.000 0.458 -22 L N 0.920 122.125 121.223 -0.030 0.000 2.046 -22 L HA -0.043 4.296 4.340 -0.000 0.000 0.208 -22 L C 1.055 177.918 176.870 -0.011 0.000 1.077 -22 L CA 1.208 56.040 54.840 -0.013 0.000 0.747 -22 L CB -0.728 41.321 42.059 -0.017 0.000 0.896 -22 L HN 0.227 nan 8.230 nan 0.000 0.432 -21 L N 1.813 123.012 121.223 -0.040 0.000 2.456 -21 L HA 0.081 4.421 4.340 -0.000 0.000 0.272 -21 L C -1.446 175.434 176.870 0.016 0.000 1.189 -21 L CA -1.188 53.637 54.840 -0.025 0.000 0.846 -21 L CB 0.244 42.268 42.059 -0.059 0.000 1.111 -21 L HN 0.078 nan 8.230 nan 0.000 0.475 -20 P HA 0.090 nan 4.420 nan 0.000 0.225 -20 P C -0.416 176.926 177.300 0.069 0.000 1.768 -20 P CA -0.227 62.923 63.100 0.084 0.000 0.943 -20 P CB 0.012 31.815 31.700 0.170 0.000 1.936 -19 A N 1.268 124.107 122.820 0.032 0.000 2.477 -19 A HA 0.398 4.718 4.320 -0.000 0.000 0.246 -19 A C 0.375 177.970 177.584 0.019 0.000 1.078 -19 A CA 0.294 52.344 52.037 0.020 0.000 0.770 -19 A CB 0.071 19.070 19.000 -0.002 0.000 1.011 -19 A HN 0.336 nan 8.150 nan 0.000 0.494 -18 S N 1.466 117.177 115.700 0.018 0.000 2.532 -18 S HA 0.667 5.137 4.470 -0.000 0.000 0.299 -18 S C -0.418 174.184 174.600 0.004 0.000 1.105 -18 S CA -0.366 57.840 58.200 0.010 0.000 1.018 -18 S CB 1.229 64.434 63.200 0.009 0.000 1.021 -18 S HN 0.690 nan 8.310 nan 0.000 0.483 -4 L N 3.202 124.468 121.223 0.072 0.000 2.357 -4 L HA 0.563 4.903 4.340 -0.000 0.000 0.273 -4 L C -2.108 174.838 176.870 0.126 0.000 1.080 -4 L CA -1.979 52.904 54.840 0.071 0.000 0.803 -4 L CB 0.926 43.012 42.059 0.044 0.000 1.174 -4 L HN 0.515 nan 8.230 nan 0.000 0.443 -3 P HA 0.092 nan 4.420 nan 0.000 0.265 -3 P C -1.413 175.942 177.300 0.091 0.000 1.193 -3 P CA 0.375 63.493 63.100 0.029 0.000 0.765 -3 P CB 0.422 32.124 31.700 0.003 0.000 0.823 -2 H N 0.408 119.475 119.070 -0.005 0.000 2.902 -2 H HA 0.738 5.294 4.556 -0.000 0.000 0.297 -2 H C -0.189 175.139 175.328 -0.000 0.000 1.406 -2 H CA -0.622 55.422 56.048 -0.006 0.000 1.134 -2 H CB 0.462 30.218 29.762 -0.010 0.000 1.833 -2 H HN 0.770 nan 8.280 nan 0.000 0.527 302 T N 1.299 115.885 114.554 0.054 0.000 2.841 302 T HA 0.670 5.020 4.350 -0.000 0.000 0.285 302 T C -0.690 174.048 174.700 0.063 0.000 0.991 302 T CA -0.056 62.083 62.100 0.066 0.000 0.966 302 T CB 0.722 69.637 68.868 0.079 0.000 0.962 302 T HN 0.523 nan 8.240 nan 0.000 0.438 303 I N 3.245 123.856 120.570 0.068 0.000 2.498 303 I HA 0.631 4.801 4.170 -0.000 0.000 0.290 303 I C -0.288 175.879 176.117 0.083 0.000 1.032 303 I CA -1.218 60.125 61.300 0.071 0.000 1.073 303 I CB 2.030 40.072 38.000 0.070 0.000 1.251 303 I HN 0.430 nan 8.210 nan 0.000 0.426 304 V N 2.546 122.514 119.914 0.090 0.000 2.864 304 V HA 1.040 5.160 4.120 -0.000 0.000 0.314 304 V C -0.503 175.658 176.094 0.111 0.000 1.073 304 V CA -0.625 61.736 62.300 0.102 0.000 0.956 304 V CB 1.733 33.619 31.823 0.104 0.000 1.023 304 V HN 0.857 nan 8.190 nan 0.000 0.435 305 A N 3.726 126.620 122.820 0.123 0.000 2.517 305 A HA 0.946 5.265 4.320 -0.000 0.000 0.297 305 A C -1.215 176.458 177.584 0.147 0.000 1.050 305 A CA -0.542 51.574 52.037 0.132 0.000 0.694 305 A CB 1.668 20.741 19.000 0.122 0.000 1.277 305 A HN 2.156 nan 8.150 nan 0.000 0.400 306 L N -1.247 120.081 121.223 0.174 0.000 2.469 306 L HA 0.806 5.146 4.340 -0.000 0.000 0.256 306 L C -0.744 176.266 176.870 0.232 0.000 1.006 306 L CA -0.876 54.089 54.840 0.209 0.000 0.832 306 L CB 1.534 43.756 42.059 0.271 0.000 1.421 306 L HN 0.496 nan 8.230 nan 0.000 0.410 307 K N 1.123 121.677 120.400 0.258 0.000 2.206 307 K HA 0.634 4.954 4.320 -0.000 0.000 0.264 307 K C -1.568 175.216 176.600 0.306 0.000 0.967 307 K CA -0.589 55.810 56.287 0.187 0.000 0.844 307 K CB 1.632 34.204 32.500 0.121 0.000 1.099 307 K HN 0.719 nan 8.250 nan 0.000 0.441 308 Y N -0.103 120.300 120.300 0.172 0.000 2.602 308 Y HA 0.569 5.119 4.550 -0.000 0.000 0.342 308 Y C -2.922 173.034 175.900 0.093 0.000 1.029 308 Y CA -3.844 54.322 58.100 0.110 0.000 1.080 308 Y CB 0.280 38.788 38.460 0.080 0.000 1.284 308 Y HN 0.395 nan 8.280 nan 0.000 0.485 309 P HA 0.149 nan 4.420 nan 0.000 0.263 309 P C 0.687 178.061 177.300 0.123 0.000 1.195 309 P CA 1.793 64.980 63.100 0.144 0.000 0.762 309 P CB 0.512 32.303 31.700 0.152 0.000 0.799 310 G N 1.984 110.806 108.800 0.038 0.000 2.179 310 G HA2 -0.033 3.927 3.960 -0.000 0.000 0.257 310 G HA3 -0.033 3.927 3.960 -0.000 0.000 0.257 310 G C 0.382 175.267 174.900 -0.026 0.000 1.010 310 G CA -0.054 45.109 45.100 0.104 0.000 0.736 310 G HN 0.970 nan 8.290 nan 0.000 0.513 311 G N -2.591 105.896 108.800 -0.522 0.000 2.646 311 G HA2 0.693 4.653 3.960 -0.000 0.000 0.291 311 G HA3 0.693 4.653 3.960 -0.000 0.000 0.291 311 G C -1.562 172.813 174.900 -0.875 0.000 1.445 311 G CA 0.154 44.673 45.100 -0.969 0.000 0.814 311 G HN 1.290 nan 8.290 nan 0.000 0.495 312 V N -0.091 119.627 119.914 -0.326 0.000 2.709 312 V HA 0.811 4.931 4.120 -0.000 0.000 0.308 312 V C -0.903 175.292 176.094 0.169 0.000 1.062 312 V CA -0.706 61.573 62.300 -0.035 0.000 0.901 312 V CB 1.759 33.609 31.823 0.045 0.000 1.003 312 V HN 1.183 nan 8.190 nan 0.000 0.425 313 V N 7.549 127.609 119.914 0.244 0.000 2.914 313 V HA 0.820 4.940 4.120 -0.000 0.000 0.314 313 V C -0.754 175.442 176.094 0.170 0.000 1.084 313 V CA -0.576 61.864 62.300 0.233 0.000 0.963 313 V CB 1.994 33.975 31.823 0.264 0.000 1.025 313 V HN 1.026 nan 8.190 nan 0.000 0.432 314 M N 5.817 125.499 119.600 0.137 0.000 2.371 314 M HA 0.872 5.352 4.480 -0.000 0.000 0.287 314 M C -1.401 174.953 176.300 0.090 0.000 1.149 314 M CA -0.285 55.085 55.300 0.116 0.000 0.929 314 M CB 1.922 34.591 32.600 0.115 0.000 1.683 314 M HN 1.030 nan 8.290 nan 0.000 0.470 315 A N 2.722 125.592 122.820 0.083 0.000 2.539 315 A HA 0.999 5.318 4.320 -0.000 0.000 0.296 315 A C -0.906 176.712 177.584 0.058 0.000 1.073 315 A CA -0.354 51.722 52.037 0.065 0.000 0.700 315 A CB 1.974 21.018 19.000 0.074 0.000 1.296 315 A HN 1.047 nan 8.150 nan 0.000 0.405 316 G N 0.573 109.396 108.800 0.039 0.000 2.659 316 G HA2 0.577 4.537 3.960 -0.000 0.000 0.296 316 G HA3 0.577 4.537 3.960 -0.000 0.000 0.296 316 G C -1.007 173.910 174.900 0.029 0.000 1.369 316 G CA -0.238 44.882 45.100 0.032 0.000 0.937 316 G HN 0.909 nan 8.290 nan 0.000 0.485 317 D N -0.329 120.089 120.400 0.030 0.000 2.414 317 D HA 0.211 4.851 4.640 -0.000 0.000 0.251 317 D C 0.074 176.377 176.300 0.005 0.000 1.252 317 D CA -0.538 53.476 54.000 0.023 0.000 0.999 317 D CB 1.417 42.229 40.800 0.020 0.000 1.093 317 D HN 0.233 nan 8.370 nan 0.000 0.515 318 R N -0.724 119.772 120.500 -0.006 0.000 2.437 318 R HA 0.139 4.479 4.340 -0.000 0.000 0.257 318 R C 0.623 176.909 176.300 -0.023 0.000 0.927 318 R CA -0.481 55.610 56.100 -0.015 0.000 1.078 318 R CB -0.437 29.851 30.300 -0.021 0.000 1.161 318 R HN 0.425 nan 8.270 nan 0.000 0.529 319 R N 0.868 121.351 120.500 -0.027 0.000 2.539 319 R HA 0.211 4.551 4.340 -0.000 0.000 0.275 319 R C -0.579 175.694 176.300 -0.045 0.000 1.077 319 R CA 0.290 56.366 56.100 -0.039 0.000 1.097 319 R CB 0.759 31.032 30.300 -0.045 0.000 1.018 319 R HN -0.089 nan 8.270 nan 0.000 0.483 320 S N 1.440 117.103 115.700 -0.060 0.000 2.575 320 S HA 0.514 4.984 4.470 -0.000 0.000 0.278 320 S C -1.468 173.058 174.600 -0.122 0.000 1.139 320 S CA -0.565 57.586 58.200 -0.082 0.000 0.954 320 S CB 1.101 64.272 63.200 -0.048 0.000 1.054 320 S HN 0.746 nan 8.310 nan 0.000 0.483 321 T N 1.904 116.325 114.554 -0.222 0.000 2.907 321 T HA 0.634 4.983 4.350 -0.000 0.000 0.292 321 T C -1.059 173.482 174.700 -0.265 0.000 1.043 321 T CA -0.829 61.136 62.100 -0.225 0.000 1.003 321 T CB 1.714 70.446 68.868 -0.227 0.000 1.084 321 T HN 0.528 nan 8.240 nan 0.000 0.483 322 Q N 1.137 120.863 119.800 -0.124 0.000 2.394 322 Q HA 0.509 4.849 4.340 -0.000 0.000 0.261 322 Q C 0.771 176.768 176.000 -0.006 0.000 1.023 322 Q CA -0.216 55.563 55.803 -0.040 0.000 0.720 322 Q CB 1.238 29.969 28.738 -0.011 0.000 1.241 322 Q HN 1.299 nan 8.270 nan 0.000 0.483 323 G N 3.060 111.888 108.800 0.047 0.000 2.536 323 G HA2 -0.361 3.598 3.960 -0.000 0.000 0.280 323 G HA3 -0.361 3.598 3.960 -0.000 0.000 0.280 323 G C 0.537 175.445 174.900 0.012 0.000 1.152 323 G CA 0.285 45.416 45.100 0.052 0.000 0.970 323 G HN 0.593 nan 8.290 nan 0.000 0.549 324 N N 0.652 119.354 118.700 0.003 0.000 2.392 324 N HA 0.172 4.912 4.740 -0.000 0.000 0.177 324 N C 1.174 176.670 175.510 -0.024 0.000 1.066 324 N CA 0.386 53.430 53.050 -0.010 0.000 0.895 324 N CB -0.027 38.458 38.487 -0.004 0.000 0.988 324 N HN 0.541 nan 8.380 nan 0.000 0.457 325 M N 0.898 120.483 119.600 -0.024 0.000 2.233 325 M HA 0.205 4.684 4.480 -0.000 0.000 0.350 325 M C 0.177 176.450 176.300 -0.046 0.000 1.176 325 M CA 0.057 55.340 55.300 -0.029 0.000 1.150 325 M CB 1.381 33.969 32.600 -0.021 0.000 1.530 325 M HN -0.176 nan 8.290 nan 0.000 0.459 326 I N 2.339 122.884 120.570 -0.043 0.000 2.363 326 I HA -0.003 4.167 4.170 -0.000 0.000 0.292 326 I C 1.089 177.179 176.117 -0.043 0.000 1.075 326 I CA 0.021 61.291 61.300 -0.051 0.000 1.333 326 I CB 0.956 38.929 38.000 -0.045 0.000 1.415 326 I HN 0.866 nan 8.210 nan 0.000 0.502 327 S N 3.833 119.503 115.700 -0.050 0.000 2.470 327 S HA 0.223 4.692 4.470 -0.000 0.000 0.222 327 S C 0.779 175.362 174.600 -0.029 0.000 1.024 327 S CA 0.038 58.217 58.200 -0.036 0.000 0.931 327 S CB 0.444 63.622 63.200 -0.036 0.000 0.791 327 S HN 0.664 nan 8.310 nan 0.000 0.513 328 G N 0.815 109.595 108.800 -0.035 0.000 2.706 328 G HA2 0.589 4.549 3.960 -0.000 0.000 0.297 328 G HA3 0.589 4.549 3.960 -0.000 0.000 0.297 328 G C -0.267 174.615 174.900 -0.030 0.000 1.403 328 G CA -1.126 43.959 45.100 -0.025 0.000 0.954 328 G HN 0.258 nan 8.290 nan 0.000 0.500 329 R N -0.162 120.322 120.500 -0.027 0.000 2.531 329 R HA 0.258 4.598 4.340 -0.000 0.000 0.316 329 R C 0.029 176.311 176.300 -0.031 0.000 0.955 329 R CA 0.114 56.193 56.100 -0.035 0.000 1.120 329 R CB 0.686 30.960 30.300 -0.043 0.000 1.361 329 R HN 0.468 nan 8.270 nan 0.000 0.534 330 D N 0.297 120.688 120.400 -0.015 0.000 2.500 330 D HA 0.035 4.675 4.640 -0.000 0.000 0.217 330 D C 0.339 176.642 176.300 0.005 0.000 1.159 330 D CA -0.246 53.751 54.000 -0.004 0.000 0.828 330 D CB 0.177 40.981 40.800 0.005 0.000 1.039 330 D HN -0.099 nan 8.370 nan 0.000 0.512 331 V N 1.503 121.419 119.914 0.004 0.000 2.726 331 V HA -0.111 4.009 4.120 -0.000 0.000 0.304 331 V C 0.791 176.882 176.094 -0.005 0.000 1.115 331 V CA 0.476 62.783 62.300 0.013 0.000 1.264 331 V CB -0.128 31.701 31.823 0.009 0.000 0.867 331 V HN 0.181 nan 8.190 nan 0.000 0.498 332 R N 4.126 124.621 120.500 -0.009 0.000 2.295 332 R HA 0.404 4.743 4.340 -0.000 0.000 0.324 332 R C 0.465 176.645 176.300 -0.199 0.000 0.968 332 R CA -0.531 55.496 56.100 -0.122 0.000 0.837 332 R CB 0.734 30.950 30.300 -0.140 0.000 1.133 332 R HN 0.711 nan 8.270 nan 0.000 0.450 333 K N 2.324 122.591 120.400 -0.222 0.000 2.402 333 K HA 0.196 4.516 4.320 -0.000 0.000 0.204 333 K C -0.637 175.845 176.600 -0.197 0.000 1.056 333 K CA -0.010 56.191 56.287 -0.143 0.000 1.069 333 K CB 1.544 34.028 32.500 -0.027 0.000 0.888 333 K HN 0.239 nan 8.250 nan 0.000 0.546 334 V N 1.881 121.578 119.914 -0.362 0.000 2.448 334 V HA 0.365 4.485 4.120 -0.000 0.000 0.295 334 V C -1.243 174.606 176.094 -0.407 0.000 1.025 334 V CA -0.786 61.384 62.300 -0.217 0.000 0.859 334 V CB 0.866 32.635 31.823 -0.091 0.000 0.988 334 V HN 0.039 nan 8.190 nan 0.000 0.431 335 Y N 3.559 123.910 120.300 0.085 0.000 2.442 335 Y HA 0.577 5.127 4.550 -0.000 0.000 0.344 335 Y C 0.160 176.115 175.900 0.091 0.000 0.976 335 Y CA -1.012 57.137 58.100 0.082 0.000 1.040 335 Y CB 1.882 40.394 38.460 0.085 0.000 1.228 335 Y HN 0.468 nan 8.280 nan 0.000 0.451 336 I N 2.715 123.440 120.570 0.260 0.000 2.471 336 I HA 0.062 4.232 4.170 -0.000 0.000 0.286 336 I C 0.862 177.079 176.117 0.167 0.000 1.079 336 I CA 0.354 61.755 61.300 0.168 0.000 1.398 336 I CB 1.030 39.094 38.000 0.107 0.000 1.403 336 I HN 0.840 nan 8.210 nan 0.000 0.530 337 T N 0.037 114.689 114.554 0.164 0.000 3.022 337 T HA 0.172 4.522 4.350 -0.000 0.000 0.250 337 T C -0.005 174.723 174.700 0.047 0.000 1.060 337 T CA -0.149 62.031 62.100 0.132 0.000 1.013 337 T CB -0.037 68.980 68.868 0.248 0.000 0.982 337 T HN 0.742 nan 8.240 nan 0.000 0.508 338 D N -0.612 119.824 120.400 0.060 0.000 2.738 338 D HA 0.104 4.744 4.640 -0.000 0.000 0.308 338 D C -0.509 175.803 176.300 0.019 0.000 1.311 338 D CA -0.647 53.373 54.000 0.033 0.000 0.799 338 D CB 0.105 40.925 40.800 0.033 0.000 1.332 338 D HN -0.166 nan 8.370 nan 0.000 0.441 339 D N -1.062 119.328 120.400 -0.018 0.000 2.265 339 D HA -0.128 4.511 4.640 -0.000 0.000 0.208 339 D C 0.243 176.258 176.300 -0.475 0.000 0.977 339 D CA 1.350 55.218 54.000 -0.220 0.000 0.871 339 D CB 0.274 40.930 40.800 -0.239 0.000 0.925 339 D HN 0.334 nan 8.370 nan 0.000 0.485 340 Y N -0.373 119.993 120.300 0.111 0.000 2.707 340 Y HA 0.134 4.684 4.550 -0.000 0.000 0.249 340 Y C 0.469 176.482 175.900 0.188 0.000 1.166 340 Y CA -0.349 57.840 58.100 0.148 0.000 1.184 340 Y CB 0.934 39.502 38.460 0.180 0.000 1.240 340 Y HN -0.188 nan 8.280 nan 0.000 0.547 341 T N -1.851 112.856 114.554 0.254 0.000 2.894 341 T HA 0.912 5.262 4.350 -0.000 0.000 0.309 341 T C -0.921 173.911 174.700 0.222 0.000 1.208 341 T CA -0.700 61.568 62.100 0.280 0.000 1.016 341 T CB 2.072 71.146 68.868 0.342 0.000 1.192 341 T HN 0.079 nan 8.240 nan 0.000 0.491 342 A N 1.458 124.417 122.820 0.232 0.000 2.498 342 A HA 0.964 5.284 4.320 -0.000 0.000 0.298 342 A C -0.111 177.601 177.584 0.213 0.000 1.075 342 A CA -0.721 51.440 52.037 0.208 0.000 0.714 342 A CB 1.697 20.795 19.000 0.163 0.000 1.299 342 A HN 1.689 nan 8.150 nan 0.000 0.407 343 T N -1.067 113.612 114.554 0.208 0.000 2.886 343 T HA 0.740 5.090 4.350 -0.000 0.000 0.292 343 T C -0.081 174.711 174.700 0.155 0.000 1.012 343 T CA -0.058 62.142 62.100 0.167 0.000 0.982 343 T CB 1.649 70.588 68.868 0.118 0.000 1.018 343 T HN 1.598 nan 8.240 nan 0.000 0.451 344 G N 2.363 111.237 108.800 0.123 0.000 2.470 344 G HA2 0.676 4.636 3.960 -0.000 0.000 0.320 344 G HA3 0.676 4.636 3.960 -0.000 0.000 0.320 344 G C -0.857 174.102 174.900 0.098 0.000 1.245 344 G CA -0.943 44.215 45.100 0.096 0.000 0.935 344 G HN 0.903 nan 8.290 nan 0.000 0.476 345 I N 1.616 122.244 120.570 0.095 0.000 2.465 345 I HA 0.587 4.757 4.170 -0.000 0.000 0.291 345 I C 0.323 176.474 176.117 0.058 0.000 1.014 345 I CA -0.860 60.489 61.300 0.081 0.000 1.093 345 I CB 2.199 40.256 38.000 0.095 0.000 1.267 345 I HN 0.559 nan 8.210 nan 0.000 0.431 346 A N 4.215 127.064 122.820 0.048 0.000 2.337 346 A HA 1.009 5.329 4.320 -0.000 0.000 0.331 346 A C 0.164 177.761 177.584 0.022 0.000 1.137 346 A CA 0.104 52.166 52.037 0.042 0.000 0.807 346 A CB 1.487 20.518 19.000 0.052 0.000 1.250 346 A HN 1.071 nan 8.150 nan 0.000 0.468 347 G N -0.623 108.198 108.800 0.035 0.000 2.265 347 G HA2 0.221 4.181 3.960 -0.000 0.000 0.246 347 G HA3 0.221 4.181 3.960 -0.000 0.000 0.246 347 G C -0.255 174.671 174.900 0.044 0.000 1.299 347 G CA -0.210 44.901 45.100 0.018 0.000 1.117 347 G HN 1.234 nan 8.290 nan 0.000 0.485 348 T N 2.121 116.679 114.554 0.006 0.000 2.765 348 T HA 0.441 4.791 4.350 -0.000 0.000 0.284 348 T C 1.829 176.536 174.700 0.012 0.000 0.946 348 T CA 1.145 63.262 62.100 0.028 0.000 1.185 348 T CB 0.984 69.838 68.868 -0.024 0.000 0.887 348 T HN 1.644 nan 8.240 nan 0.000 0.532 349 A N 4.626 127.470 122.820 0.039 0.000 1.884 349 A HA -0.132 4.187 4.320 -0.000 0.000 0.219 349 A C 2.590 180.187 177.584 0.022 0.000 1.197 349 A CA 2.191 54.247 52.037 0.032 0.000 0.637 349 A CB -1.298 17.721 19.000 0.032 0.000 0.827 349 A HN 0.973 nan 8.150 nan 0.000 0.450 350 A N -0.738 122.090 122.820 0.014 0.000 1.863 350 A HA -0.191 4.128 4.320 -0.000 0.000 0.218 350 A C 2.178 179.757 177.584 -0.008 0.000 1.233 350 A CA 2.556 54.599 52.037 0.010 0.000 0.655 350 A CB -1.417 17.586 19.000 0.004 0.000 0.839 350 A HN 0.747 nan 8.150 nan 0.000 0.454 351 V N -0.480 119.396 119.914 -0.064 0.000 2.688 351 V HA -0.220 3.900 4.120 -0.000 0.000 0.256 351 V C 2.757 178.726 176.094 -0.209 0.000 1.084 351 V CA 1.973 64.169 62.300 -0.173 0.000 1.103 351 V CB -1.206 30.442 31.823 -0.290 0.000 0.688 351 V HN 0.701 nan 8.190 nan 0.000 0.480 352 A N -0.428 122.343 122.820 -0.081 0.000 1.943 352 A HA -0.027 4.293 4.320 -0.000 0.000 0.213 352 A C 2.354 180.013 177.584 0.126 0.000 1.181 352 A CA 1.266 53.300 52.037 -0.005 0.000 0.653 352 A CB -0.412 18.602 19.000 0.022 0.000 0.833 352 A HN 0.365 nan 8.150 nan 0.000 0.451 353 V N 0.226 120.215 119.914 0.125 0.000 2.343 353 V HA -0.197 3.923 4.120 -0.000 0.000 0.247 353 V C 2.120 178.278 176.094 0.106 0.000 1.051 353 V CA 2.802 65.190 62.300 0.147 0.000 1.036 353 V CB -0.594 31.302 31.823 0.120 0.000 0.654 353 V HN 0.516 nan 8.190 nan 0.000 0.451 354 E N -0.027 120.247 120.200 0.122 0.000 2.077 354 E HA -0.167 4.183 4.350 -0.000 0.000 0.193 354 E C 2.030 178.786 176.600 0.259 0.000 0.989 354 E CA 1.493 57.986 56.400 0.155 0.000 0.800 354 E CB -0.575 29.221 29.700 0.161 0.000 0.746 354 E HN 0.689 nan 8.360 nan 0.000 0.452 355 F N 1.071 121.034 119.950 0.021 0.000 2.161 355 F HA -0.129 4.398 4.527 -0.001 0.000 0.300 355 F C 2.367 178.192 175.800 0.042 0.000 1.089 355 F CA 0.892 58.901 58.000 0.016 0.000 1.282 355 F CB -0.888 38.102 39.000 -0.018 0.000 1.010 355 F HN -0.007 nan 8.300 nan 0.000 0.485 356 A N -0.641 122.310 122.820 0.218 0.000 1.929 356 A HA -0.148 4.172 4.320 -0.000 0.000 0.216 356 A C 2.378 180.004 177.584 0.069 0.000 1.176 356 A CA 1.369 53.499 52.037 0.155 0.000 0.628 356 A CB -0.618 18.484 19.000 0.171 0.000 0.816 356 A HN 0.288 nan 8.150 nan 0.000 0.444 357 R N -0.959 119.541 120.500 -0.001 0.000 2.062 357 R HA -0.105 4.234 4.340 -0.000 0.000 0.231 357 R C 2.088 178.402 176.300 0.023 0.000 1.136 357 R CA 1.599 57.679 56.100 -0.034 0.000 0.948 357 R CB -0.453 29.822 30.300 -0.042 0.000 0.845 357 R HN 0.429 nan 8.270 nan 0.000 0.430 358 L N 0.039 121.301 121.223 0.065 0.000 2.013 358 L HA -0.235 4.105 4.340 -0.000 0.000 0.212 358 L C 2.039 178.964 176.870 0.091 0.000 1.073 358 L CA 1.831 56.724 54.840 0.088 0.000 0.753 358 L CB -0.802 41.282 42.059 0.042 0.000 0.890 358 L HN 0.254 nan 8.230 nan 0.000 0.432 359 Y N -0.046 120.207 120.300 -0.077 0.000 2.274 359 Y HA -0.157 4.393 4.550 -0.000 0.000 0.290 359 Y C 2.305 178.177 175.900 -0.047 0.000 1.145 359 Y CA 1.357 59.404 58.100 -0.088 0.000 1.203 359 Y CB -0.543 37.853 38.460 -0.105 0.000 0.984 359 Y HN 0.269 nan 8.280 nan 0.000 0.533 360 A N -1.095 121.709 122.820 -0.026 0.000 1.929 360 A HA -0.081 4.239 4.320 -0.000 0.000 0.216 360 A C 2.349 179.845 177.584 -0.146 0.000 1.176 360 A CA 1.656 53.622 52.037 -0.118 0.000 0.628 360 A CB -1.151 17.824 19.000 -0.041 0.000 0.816 360 A HN 0.285 nan 8.150 nan 0.000 0.444 361 V N 0.070 119.908 119.914 -0.125 0.000 2.358 361 V HA -0.240 3.880 4.120 -0.000 0.000 0.246 361 V C 2.552 178.532 176.094 -0.191 0.000 1.047 361 V CA 2.363 64.536 62.300 -0.213 0.000 1.035 361 V CB -0.610 31.020 31.823 -0.323 0.000 0.658 361 V HN 0.798 nan 8.190 nan 0.000 0.452 362 E N 0.126 120.274 120.200 -0.087 0.000 2.085 362 E HA -0.260 4.090 4.350 -0.000 0.000 0.194 362 E C 1.984 178.547 176.600 -0.061 0.000 0.994 362 E CA 1.603 57.993 56.400 -0.015 0.000 0.801 362 E CB -0.261 29.436 29.700 -0.005 0.000 0.743 362 E HN 0.358 nan 8.360 nan 0.000 0.453 363 L N 1.041 122.130 121.223 -0.224 0.000 2.017 363 L HA -0.096 4.243 4.340 -0.000 0.000 0.208 363 L C 2.388 179.232 176.870 -0.042 0.000 1.073 363 L CA 2.138 56.855 54.840 -0.205 0.000 0.745 363 L CB -0.740 41.099 42.059 -0.367 0.000 0.894 363 L HN 0.299 nan 8.230 nan 0.000 0.432 364 E N -2.001 118.168 120.200 -0.051 0.000 2.285 364 E HA -0.246 4.103 4.350 -0.000 0.000 0.194 364 E C 2.091 178.705 176.600 0.024 0.000 0.997 364 E CA 0.586 56.975 56.400 -0.019 0.000 0.845 364 E CB 0.063 29.731 29.700 -0.053 0.000 0.782 364 E HN 0.601 nan 8.360 nan 0.000 0.491 365 H N -1.004 118.012 119.070 -0.092 0.000 2.357 365 H HA -0.169 4.387 4.556 -0.000 0.000 0.301 365 H C 1.756 177.079 175.328 -0.009 0.000 1.082 365 H CA 2.037 58.034 56.048 -0.086 0.000 1.342 365 H CB -0.193 29.516 29.762 -0.089 0.000 1.389 365 H HN 0.265 nan 8.280 nan 0.000 0.511 366 Y N 0.967 121.304 120.300 0.061 0.000 2.242 366 Y HA -0.145 4.404 4.550 -0.000 0.000 0.291 366 Y C 2.585 178.452 175.900 -0.055 0.000 1.137 366 Y CA 1.868 59.965 58.100 -0.005 0.000 1.181 366 Y CB -0.060 38.403 38.460 0.004 0.000 0.989 366 Y HN 0.385 nan 8.280 nan 0.000 0.527 367 E N 0.198 120.474 120.200 0.128 0.000 2.072 367 E HA -0.215 4.135 4.350 -0.000 0.000 0.191 367 E C 1.977 178.532 176.600 -0.075 0.000 0.985 367 E CA 1.324 57.752 56.400 0.047 0.000 0.801 367 E CB -0.021 29.719 29.700 0.066 0.000 0.750 367 E HN 0.476 nan 8.360 nan 0.000 0.452 368 K N 0.118 120.453 120.400 -0.109 0.000 2.097 368 K HA -0.065 4.255 4.320 -0.000 0.000 0.205 368 K C 2.252 178.723 176.600 -0.214 0.000 1.050 368 K CA 0.828 57.027 56.287 -0.146 0.000 0.938 368 K CB 0.009 32.418 32.500 -0.153 0.000 0.718 368 K HN 0.215 nan 8.250 nan 0.000 0.442 369 L N 0.882 121.920 121.223 -0.309 0.000 2.109 369 L HA -0.119 4.221 4.340 -0.000 0.000 0.207 369 L C 1.565 178.245 176.870 -0.317 0.000 1.086 369 L CA 0.986 55.625 54.840 -0.336 0.000 0.760 369 L CB -0.067 41.745 42.059 -0.413 0.000 0.910 369 L HN 0.134 nan 8.230 nan 0.000 0.437 370 E N -0.277 119.679 120.200 -0.407 0.000 2.476 370 E HA 0.125 4.475 4.350 -0.000 0.000 0.196 370 E C 1.453 177.937 176.600 -0.192 0.000 1.029 370 E CA 0.642 56.819 56.400 -0.370 0.000 0.896 370 E CB 0.595 29.886 29.700 -0.683 0.000 1.012 370 E HN 0.398 nan 8.360 nan 0.000 0.475 371 G N 1.353 110.069 108.800 -0.141 0.000 2.200 371 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.268 371 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.268 371 G C 0.261 175.150 174.900 -0.018 0.000 0.986 371 G CA 0.959 46.018 45.100 -0.068 0.000 0.677 371 G HN 0.325 nan 8.290 nan 0.000 0.532 372 V N 0.896 120.813 119.914 0.005 0.000 2.932 372 V HA 0.728 4.848 4.120 -0.000 0.000 0.307 372 V C -2.245 173.949 176.094 0.168 0.000 1.147 372 V CA -1.517 60.833 62.300 0.083 0.000 0.951 372 V CB 2.708 34.586 31.823 0.092 0.000 1.031 372 V HN 0.079 nan 8.190 nan 0.000 0.426 373 P HA 0.188 nan 4.420 nan 0.000 0.272 373 P C -0.644 176.729 177.300 0.122 0.000 1.230 373 P CA -0.342 62.852 63.100 0.156 0.000 0.788 373 P CB 0.761 32.533 31.700 0.121 0.000 0.949 374 L N 1.984 123.198 121.223 -0.016 0.000 2.467 374 L HA 0.137 4.476 4.340 -0.000 0.000 0.270 374 L C 1.358 178.125 176.870 -0.171 0.000 1.205 374 L CA 0.563 55.270 54.840 -0.223 0.000 0.828 374 L CB -0.385 41.437 42.059 -0.395 0.000 1.101 374 L HN 0.553 nan 8.230 nan 0.000 0.479 375 T N -0.407 114.031 114.554 -0.193 0.000 2.860 375 T HA 0.063 4.413 4.350 -0.000 0.000 0.299 375 T C 1.238 175.827 174.700 -0.186 0.000 1.045 375 T CA -0.225 61.743 62.100 -0.220 0.000 1.071 375 T CB 0.188 68.964 68.868 -0.154 0.000 0.985 375 T HN 0.390 nan 8.240 nan 0.000 0.537 376 F N 2.017 121.820 119.950 -0.244 0.000 2.065 376 F HA -0.084 4.443 4.527 -0.000 0.000 0.298 376 F C 2.663 178.367 175.800 -0.160 0.000 1.112 376 F CA 2.069 59.972 58.000 -0.163 0.000 1.212 376 F CB -1.140 37.774 39.000 -0.144 0.000 0.975 376 F HN 0.778 nan 8.300 nan 0.000 0.476 377 A N -0.019 122.672 122.820 -0.214 0.000 1.986 377 A HA -0.136 4.184 4.320 -0.000 0.000 0.220 377 A C 2.485 179.861 177.584 -0.346 0.000 1.171 377 A CA 1.848 53.707 52.037 -0.297 0.000 0.640 377 A CB -1.801 17.109 19.000 -0.149 0.000 0.811 377 A HN 0.541 nan 8.150 nan 0.000 0.451 378 G N -0.509 108.119 108.800 -0.287 0.000 2.403 378 G HA2 -0.167 3.792 3.960 -0.000 0.000 0.216 378 G HA3 -0.167 3.792 3.960 -0.000 0.000 0.216 378 G C 1.642 176.358 174.900 -0.306 0.000 1.154 378 G CA 0.915 45.848 45.100 -0.279 0.000 0.784 378 G HN 0.594 nan 8.290 nan 0.000 0.538 379 K N -0.038 120.150 120.400 -0.353 0.000 2.097 379 K HA 0.062 4.382 4.320 -0.000 0.000 0.206 379 K C 2.363 178.833 176.600 -0.217 0.000 1.049 379 K CA 0.762 56.886 56.287 -0.272 0.000 0.933 379 K CB -0.198 32.122 32.500 -0.301 0.000 0.717 379 K HN 0.313 nan 8.250 nan 0.000 0.442 380 I N 1.599 121.904 120.570 -0.443 0.000 2.179 380 I HA -0.292 3.878 4.170 -0.000 0.000 0.242 380 I C 2.369 178.314 176.117 -0.286 0.000 1.088 380 I CA 0.989 62.065 61.300 -0.374 0.000 1.357 380 I CB -0.338 37.258 38.000 -0.673 0.000 1.051 380 I HN 0.254 nan 8.210 nan 0.000 0.409 381 N N 0.786 119.275 118.700 -0.351 0.000 2.205 381 N HA -0.224 4.516 4.740 -0.000 0.000 0.186 381 N C 1.999 177.448 175.510 -0.101 0.000 1.015 381 N CA 1.320 54.242 53.050 -0.212 0.000 0.862 381 N CB -0.022 38.362 38.487 -0.171 0.000 0.986 381 N HN 0.202 nan 8.380 nan 0.000 0.429 382 R N 0.609 121.049 120.500 -0.100 0.000 2.073 382 R HA -0.003 4.336 4.340 -0.000 0.000 0.229 382 R C 2.155 178.433 176.300 -0.036 0.000 1.120 382 R CA 0.631 56.706 56.100 -0.041 0.000 0.967 382 R CB -0.680 29.602 30.300 -0.030 0.000 0.862 382 R HN 0.130 nan 8.270 nan 0.000 0.436 383 L N 0.334 121.510 121.223 -0.079 0.000 2.046 383 L HA 0.020 4.360 4.340 -0.000 0.000 0.208 383 L C 2.036 178.642 176.870 -0.440 0.000 1.077 383 L CA 2.188 56.774 54.840 -0.422 0.000 0.747 383 L CB -0.991 40.585 42.059 -0.804 0.000 0.896 383 L HN 0.266 nan 8.230 nan 0.000 0.432 384 A N -0.499 122.200 122.820 -0.203 0.000 1.940 384 A HA -0.198 4.122 4.320 -0.000 0.000 0.219 384 A C 2.278 179.883 177.584 0.036 0.000 1.176 384 A CA 2.125 54.204 52.037 0.071 0.000 0.631 384 A CB -0.823 18.411 19.000 0.390 0.000 0.814 384 A HN 0.515 nan 8.150 nan 0.000 0.446 385 I N -0.885 119.682 120.570 -0.006 0.000 2.252 385 I HA -0.266 3.903 4.170 -0.000 0.000 0.245 385 I C 2.714 178.804 176.117 -0.045 0.000 1.102 385 I CA 1.288 62.587 61.300 -0.002 0.000 1.385 385 I CB -0.245 37.751 38.000 -0.006 0.000 1.064 385 I HN 0.329 nan 8.210 nan 0.000 0.414 386 M N -0.419 119.105 119.600 -0.126 0.000 2.117 386 M HA -0.200 4.280 4.480 -0.000 0.000 0.262 386 M C 2.401 178.642 176.300 -0.099 0.000 1.065 386 M CA 1.577 56.751 55.300 -0.209 0.000 1.114 386 M CB -0.436 31.904 32.600 -0.434 0.000 1.361 386 M HN 0.100 nan 8.290 nan 0.000 0.408 387 V N 0.199 120.070 119.914 -0.071 0.000 2.223 387 V HA -0.297 3.823 4.120 -0.000 0.000 0.244 387 V C 2.470 178.627 176.094 0.104 0.000 1.045 387 V CA 1.979 64.332 62.300 0.089 0.000 1.000 387 V CB -0.818 31.013 31.823 0.012 0.000 0.635 387 V HN 0.483 nan 8.190 nan 0.000 0.445 388 R N 0.428 120.976 120.500 0.080 0.000 2.139 388 R HA -0.177 4.162 4.340 -0.000 0.000 0.243 388 R C 1.955 178.291 176.300 0.061 0.000 1.145 388 R CA 1.771 57.918 56.100 0.078 0.000 0.976 388 R CB -0.725 29.623 30.300 0.079 0.000 0.866 388 R HN 0.579 nan 8.270 nan 0.000 0.449 389 G N -0.519 108.312 108.800 0.051 0.000 3.061 389 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.208 389 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.208 389 G C 0.778 175.719 174.900 0.069 0.000 1.175 389 G CA 0.124 45.250 45.100 0.043 0.000 0.812 389 G HN 0.370 nan 8.290 nan 0.000 0.523 390 N N -0.537 118.222 118.700 0.099 0.000 2.159 390 N HA 0.066 4.806 4.740 -0.000 0.000 0.217 390 N C 1.730 177.272 175.510 0.054 0.000 1.223 390 N CA -0.343 52.771 53.050 0.107 0.000 0.896 390 N CB 0.106 38.715 38.487 0.204 0.000 1.064 390 N HN 0.074 nan 8.380 nan 0.000 0.518 391 L N 0.963 122.215 121.223 0.049 0.000 2.051 391 L HA -0.094 4.246 4.340 -0.000 0.000 0.214 391 L C 1.989 178.868 176.870 0.015 0.000 1.076 391 L CA 2.284 57.142 54.840 0.030 0.000 0.758 391 L CB -1.036 41.042 42.059 0.031 0.000 0.890 391 L HN 0.200 nan 8.230 nan 0.000 0.433 392 A N -0.555 122.274 122.820 0.016 0.000 1.883 392 A HA -0.128 4.192 4.320 -0.000 0.000 0.217 392 A C 2.468 180.052 177.584 0.001 0.000 1.186 392 A CA 2.178 54.219 52.037 0.007 0.000 0.624 392 A CB -1.319 17.686 19.000 0.008 0.000 0.822 392 A HN 0.624 nan 8.150 nan 0.000 0.444 393 A N -0.324 122.498 122.820 0.003 0.000 1.933 393 A HA 0.173 4.492 4.320 -0.000 0.000 0.218 393 A C 2.438 180.008 177.584 -0.023 0.000 1.175 393 A CA 2.000 54.032 52.037 -0.008 0.000 0.628 393 A CB -0.913 18.084 19.000 -0.005 0.000 0.814 393 A HN 1.117 nan 8.150 nan 0.000 0.444 394 A N -1.321 121.485 122.820 -0.022 0.000 2.067 394 A HA -0.043 4.277 4.320 -0.000 0.000 0.219 394 A C 2.042 179.608 177.584 -0.030 0.000 1.158 394 A CA 1.699 53.715 52.037 -0.035 0.000 0.661 394 A CB -0.415 18.570 19.000 -0.026 0.000 0.801 394 A HN 0.402 nan 8.150 nan 0.000 0.452 395 M N -0.363 119.225 119.600 -0.019 0.000 2.175 395 M HA -0.104 4.376 4.480 -0.000 0.000 0.264 395 M C 1.798 178.084 176.300 -0.024 0.000 1.063 395 M CA 1.326 56.615 55.300 -0.019 0.000 1.119 395 M CB -1.254 31.339 32.600 -0.012 0.000 1.377 395 M HN 0.529 nan 8.290 nan 0.000 0.415 396 Q N -0.841 118.945 119.800 -0.024 0.000 2.415 396 Q HA 0.231 4.571 4.340 -0.000 0.000 0.206 396 Q C 1.043 177.023 176.000 -0.033 0.000 0.946 396 Q CA 0.479 56.267 55.803 -0.025 0.000 0.951 396 Q CB 0.142 28.869 28.738 -0.018 0.000 1.026 396 Q HN 0.714 nan 8.270 nan 0.000 0.510 397 G N 0.430 109.204 108.800 -0.044 0.000 2.175 397 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.244 397 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.244 397 G C 0.014 174.876 174.900 -0.063 0.000 0.982 397 G CA -0.392 44.673 45.100 -0.059 0.000 0.641 397 G HN 0.241 nan 8.290 nan 0.000 0.527 398 L N 1.328 122.517 121.223 -0.058 0.000 2.727 398 L HA 0.538 4.877 4.340 -0.000 0.000 0.237 398 L C 0.832 177.638 176.870 -0.107 0.000 1.370 398 L CA -0.649 54.147 54.840 -0.073 0.000 1.248 398 L CB -0.214 41.808 42.059 -0.062 0.000 1.556 398 L HN 0.420 nan 8.230 nan 0.000 0.420 399 L N 1.453 122.616 121.223 -0.100 0.000 2.397 399 L HA 0.606 4.945 4.340 -0.000 0.000 0.271 399 L C 0.200 176.975 176.870 -0.158 0.000 1.148 399 L CA 0.067 54.842 54.840 -0.109 0.000 0.825 399 L CB 0.971 42.985 42.059 -0.076 0.000 1.117 399 L HN 0.378 nan 8.230 nan 0.000 0.456 400 A N 5.756 128.458 122.820 -0.197 0.000 2.457 400 A HA 0.612 4.931 4.320 -0.000 0.000 0.283 400 A C -1.494 176.037 177.584 -0.089 0.000 1.166 400 A CA -0.409 51.481 52.037 -0.245 0.000 0.740 400 A CB 0.677 19.268 19.000 -0.683 0.000 1.181 400 A HN 0.606 nan 8.150 nan 0.000 0.446 401 L N 5.572 126.784 121.223 -0.018 0.000 2.301 401 L HA 0.525 4.864 4.340 -0.000 0.000 0.278 401 L C -2.220 174.700 176.870 0.083 0.000 1.022 401 L CA -1.510 53.361 54.840 0.052 0.000 0.854 401 L CB 1.722 43.813 42.059 0.053 0.000 1.226 401 L HN 0.485 nan 8.230 nan 0.000 0.429 402 P HA 0.312 nan 4.420 nan 0.000 0.282 402 P C -1.471 175.972 177.300 0.238 0.000 1.259 402 P CA -0.720 62.447 63.100 0.112 0.000 0.826 402 P CB 2.368 34.050 31.700 -0.030 0.000 1.064 403 L N 2.547 123.885 121.223 0.191 0.000 2.362 403 L HA 0.563 4.903 4.340 -0.000 0.000 0.275 403 L C -1.255 175.744 176.870 0.215 0.000 0.998 403 L CA -0.922 54.050 54.840 0.219 0.000 0.820 403 L CB 1.448 43.597 42.059 0.150 0.000 1.270 403 L HN 0.219 nan 8.230 nan 0.000 0.415 404 L N 4.835 126.221 121.223 0.273 0.000 2.341 404 L HA 0.939 5.279 4.340 -0.000 0.000 0.278 404 L C -0.836 176.191 176.870 0.262 0.000 1.005 404 L CA -0.080 54.918 54.840 0.264 0.000 0.818 404 L CB 1.622 43.878 42.059 0.327 0.000 1.259 404 L HN 0.769 nan 8.230 nan 0.000 0.418 405 A N 3.278 126.248 122.820 0.249 0.000 2.343 405 A HA 0.959 5.278 4.320 -0.000 0.000 0.316 405 A C -0.362 177.381 177.584 0.265 0.000 1.104 405 A CA 0.112 52.282 52.037 0.223 0.000 0.768 405 A CB 1.375 20.478 19.000 0.172 0.000 1.213 405 A HN 0.978 nan 8.150 nan 0.000 0.456 406 G N -0.368 108.556 108.800 0.206 0.000 2.677 406 G HA2 0.523 4.482 3.960 -0.000 0.000 0.291 406 G HA3 0.523 4.482 3.960 -0.000 0.000 0.291 406 G C -2.069 172.833 174.900 0.003 0.000 1.435 406 G CA -0.427 44.793 45.100 0.200 0.000 0.826 406 G HN 0.845 nan 8.290 nan 0.000 0.491 407 Y N 0.880 121.172 120.300 -0.015 0.000 2.364 407 Y HA 0.569 5.119 4.550 -0.000 0.000 0.340 407 Y C -0.936 174.859 175.900 -0.175 0.000 0.975 407 Y CA -0.794 57.259 58.100 -0.078 0.000 1.089 407 Y CB 2.236 40.759 38.460 0.105 0.000 1.192 407 Y HN 0.449 nan 8.280 nan 0.000 0.454 408 D N 6.349 126.391 120.400 -0.597 0.000 2.373 408 D HA 0.142 4.782 4.640 -0.000 0.000 0.227 408 D C 1.156 177.267 176.300 -0.315 0.000 1.091 408 D CA -0.280 53.481 54.000 -0.398 0.000 0.840 408 D CB 0.668 41.218 40.800 -0.417 0.000 1.060 408 D HN 0.682 nan 8.370 nan 0.000 0.502 409 I N 1.576 122.068 120.570 -0.131 0.000 2.226 409 I HA -0.213 3.957 4.170 -0.000 0.000 0.245 409 I C 1.105 177.231 176.117 0.014 0.000 1.100 409 I CA 0.992 62.262 61.300 -0.049 0.000 1.374 409 I CB -0.447 37.480 38.000 -0.121 0.000 1.057 409 I HN 0.279 nan 8.210 nan 0.000 0.413 410 H N 2.299 121.292 119.070 -0.128 0.000 2.421 410 H HA 0.260 4.816 4.556 -0.000 0.000 0.298 410 H C 1.496 176.769 175.328 -0.092 0.000 1.087 410 H CA 0.252 56.252 56.048 -0.081 0.000 1.330 410 H CB -0.752 28.981 29.762 -0.047 0.000 1.388 410 H HN 0.521 nan 8.280 nan 0.000 0.526 411 A N 0.728 123.540 122.820 -0.014 0.000 2.531 411 A HA 0.125 4.444 4.320 -0.000 0.000 0.236 411 A C 1.755 179.293 177.584 -0.076 0.000 1.062 411 A CA 0.457 52.446 52.037 -0.080 0.000 0.760 411 A CB 0.105 18.991 19.000 -0.189 0.000 0.995 411 A HN 0.528 nan 8.150 nan 0.000 0.501 412 S N 1.004 116.671 115.700 -0.055 0.000 2.368 412 S HA -0.121 4.349 4.470 -0.000 0.000 0.225 412 S C 0.558 175.130 174.600 -0.046 0.000 1.030 412 S CA 1.344 59.520 58.200 -0.041 0.000 0.999 412 S CB -0.272 62.912 63.200 -0.028 0.000 0.844 412 S HN 0.815 nan 8.310 nan 0.000 0.459 413 D N 1.868 122.229 120.400 -0.065 0.000 2.303 413 D HA 0.444 5.084 4.640 -0.000 0.000 0.236 413 D C -2.121 174.126 176.300 -0.088 0.000 1.068 413 D CA -2.684 51.283 54.000 -0.055 0.000 0.830 413 D CB 1.838 42.611 40.800 -0.044 0.000 1.109 413 D HN -0.105 nan 8.370 nan 0.000 0.496 414 P HA -0.108 nan 4.420 nan 0.000 0.216 414 P C 1.296 178.626 177.300 0.050 0.000 1.153 414 P CA 0.980 64.103 63.100 0.039 0.000 0.848 414 P CB 0.356 32.141 31.700 0.142 0.000 0.787 415 Q N -0.395 119.426 119.800 0.035 0.000 2.084 415 Q HA -0.096 4.244 4.340 -0.000 0.000 0.202 415 Q C 1.936 177.927 176.000 -0.016 0.000 0.978 415 Q CA 2.000 57.825 55.803 0.036 0.000 0.844 415 Q CB -0.902 27.857 28.738 0.035 0.000 0.898 415 Q HN 0.342 nan 8.270 nan 0.000 0.426 416 S N -0.841 114.825 115.700 -0.058 0.000 2.577 416 S HA 0.340 4.810 4.470 -0.000 0.000 0.219 416 S C 1.711 176.207 174.600 -0.173 0.000 0.962 416 S CA 0.316 58.467 58.200 -0.082 0.000 0.921 416 S CB 0.407 63.575 63.200 -0.054 0.000 0.789 416 S HN 0.280 nan 8.310 nan 0.000 0.497 417 A N 1.862 124.508 122.820 -0.290 0.000 1.933 417 A HA 0.335 4.655 4.320 -0.000 0.000 0.218 417 A C 1.614 178.877 177.584 -0.535 0.000 1.175 417 A CA 0.823 52.538 52.037 -0.536 0.000 0.628 417 A CB -1.586 16.791 19.000 -1.039 0.000 0.814 417 A HN 0.769 nan 8.150 nan 0.000 0.444 418 G N -0.130 108.448 108.800 -0.370 0.000 2.464 418 G HA2 0.350 4.310 3.960 -0.000 0.000 0.231 418 G HA3 0.350 4.310 3.960 -0.000 0.000 0.231 418 G C -0.013 174.748 174.900 -0.232 0.000 1.267 418 G CA -0.260 44.713 45.100 -0.211 0.000 0.863 418 G HN 0.420 nan 8.290 nan 0.000 0.559 419 R N 0.929 121.295 120.500 -0.222 0.000 2.673 419 R HA 0.455 4.795 4.340 -0.000 0.000 0.281 419 R C -0.971 175.326 176.300 -0.004 0.000 0.991 419 R CA -0.741 55.240 56.100 -0.198 0.000 0.896 419 R CB 2.264 32.229 30.300 -0.559 0.000 1.201 419 R HN 0.466 nan 8.270 nan 0.000 0.457 420 I N 2.141 122.739 120.570 0.047 0.000 2.466 420 I HA 0.425 4.595 4.170 -0.000 0.000 0.289 420 I C -0.606 175.573 176.117 0.102 0.000 1.026 420 I CA -1.064 60.291 61.300 0.092 0.000 1.078 420 I CB 2.405 40.436 38.000 0.052 0.000 1.249 420 I HN 0.108 nan 8.210 nan 0.000 0.429 421 V N 4.489 124.485 119.914 0.135 0.000 2.638 421 V HA 0.504 4.624 4.120 -0.000 0.000 0.306 421 V C -0.165 175.918 176.094 -0.019 0.000 1.052 421 V CA -0.546 61.781 62.300 0.045 0.000 0.885 421 V CB 2.091 33.953 31.823 0.065 0.000 0.999 421 V HN 0.855 nan 8.190 nan 0.000 0.424 422 S N 3.482 119.082 115.700 -0.167 0.000 2.578 422 S HA 0.886 5.356 4.470 -0.000 0.000 0.301 422 S C -1.106 173.238 174.600 -0.427 0.000 1.091 422 S CA -0.633 57.498 58.200 -0.114 0.000 1.032 422 S CB 1.753 64.930 63.200 -0.038 0.000 1.064 422 S HN 0.344 nan 8.310 nan 0.000 0.508 423 F N 1.056 121.055 119.950 0.081 0.000 2.540 423 F HA 0.433 4.960 4.527 -0.000 0.000 0.317 423 F C 0.098 175.928 175.800 0.051 0.000 1.104 423 F CA -0.793 57.261 58.000 0.089 0.000 0.913 423 F CB 1.743 40.794 39.000 0.084 0.000 1.170 423 F HN 0.748 nan 8.300 nan 0.000 0.450 424 D N 1.295 121.791 120.400 0.159 0.000 2.388 424 D HA 0.425 5.065 4.640 -0.000 0.000 0.254 424 D C 0.929 177.305 176.300 0.126 0.000 1.111 424 D CA -0.574 53.484 54.000 0.096 0.000 0.993 424 D CB 1.106 41.923 40.800 0.029 0.000 1.118 424 D HN 0.546 nan 8.370 nan 0.000 0.502 425 A N 0.470 123.336 122.820 0.078 0.000 2.131 425 A HA 0.056 4.376 4.320 -0.000 0.000 0.220 425 A C 1.927 179.555 177.584 0.073 0.000 1.158 425 A CA 1.730 53.808 52.037 0.068 0.000 0.665 425 A CB -1.037 17.983 19.000 0.033 0.000 0.795 425 A HN 0.709 nan 8.150 nan 0.000 0.460 426 A N -2.269 120.593 122.820 0.071 0.000 2.307 426 A HA 0.453 4.773 4.320 -0.000 0.000 0.218 426 A C 1.698 179.343 177.584 0.102 0.000 1.228 426 A CA 1.040 53.116 52.037 0.066 0.000 0.857 426 A CB -0.656 18.366 19.000 0.038 0.000 0.897 426 A HN 1.777 nan 8.150 nan 0.000 0.495 427 G N -1.460 107.439 108.800 0.164 0.000 2.194 427 G HA2 -0.065 3.894 3.960 -0.000 0.000 0.236 427 G HA3 -0.065 3.894 3.960 -0.000 0.000 0.236 427 G C 0.817 175.908 174.900 0.318 0.000 0.987 427 G CA 0.119 45.375 45.100 0.259 0.000 0.635 427 G HN 1.478 nan 8.290 nan 0.000 0.520 428 G N 0.764 109.650 108.800 0.144 0.000 2.353 428 G HA2 0.411 4.371 3.960 -0.000 0.000 0.239 428 G HA3 0.411 4.371 3.960 -0.000 0.000 0.239 428 G C 0.528 175.424 174.900 -0.006 0.000 1.295 428 G CA 0.547 45.638 45.100 -0.015 0.000 0.884 428 G HN 1.081 nan 8.290 nan 0.000 0.537 429 W N 1.885 123.090 121.300 -0.158 0.000 2.736 429 W HA 0.599 5.259 4.660 -0.000 0.000 0.335 429 W C -0.953 175.378 176.519 -0.314 0.000 1.059 429 W CA -1.608 55.461 57.345 -0.461 0.000 1.226 429 W CB 1.076 30.182 29.460 -0.590 0.000 1.416 429 W HN 0.540 nan 8.180 nan 0.000 0.505 430 N N 1.719 120.343 118.700 -0.126 0.000 2.238 430 N HA 0.564 5.304 4.740 -0.000 0.000 0.302 430 N C -1.805 173.733 175.510 0.047 0.000 1.072 430 N CA -0.635 52.369 53.050 -0.077 0.000 0.792 430 N CB 2.391 40.795 38.487 -0.138 0.000 1.425 430 N HN 0.480 nan 8.380 nan 0.000 0.478 431 I N 2.240 122.880 120.570 0.117 0.000 2.315 431 I HA 0.190 4.360 4.170 -0.000 0.000 0.291 431 I C -0.167 175.962 176.117 0.021 0.000 1.006 431 I CA -0.647 60.719 61.300 0.111 0.000 1.265 431 I CB 1.148 39.247 38.000 0.165 0.000 1.387 431 I HN 0.438 nan 8.210 nan 0.000 0.475 432 E N 6.730 126.922 120.200 -0.013 0.000 2.223 432 E HA 0.082 4.432 4.350 -0.000 0.000 0.282 432 E C 0.330 176.891 176.600 -0.066 0.000 1.046 432 E CA -0.067 56.292 56.400 -0.068 0.000 0.857 432 E CB 1.082 30.718 29.700 -0.107 0.000 1.055 432 E HN 0.428 nan 8.360 nan 0.000 0.409 433 E N 1.854 122.011 120.200 -0.072 0.000 2.479 433 E HA -0.051 4.299 4.350 -0.000 0.000 0.193 433 E C 0.956 177.512 176.600 -0.073 0.000 1.049 433 E CA 0.065 56.434 56.400 -0.052 0.000 0.870 433 E CB 0.471 30.152 29.700 -0.031 0.000 0.944 433 E HN 0.365 nan 8.360 nan 0.000 0.492 434 E N 0.169 120.274 120.200 -0.158 0.000 2.106 434 E HA -0.099 4.251 4.350 -0.000 0.000 0.192 434 E C 1.366 177.826 176.600 -0.234 0.000 0.984 434 E CA 1.168 57.420 56.400 -0.245 0.000 0.806 434 E CB 0.036 29.438 29.700 -0.496 0.000 0.750 434 E HN 0.404 nan 8.360 nan 0.000 0.458 435 G N -0.700 107.971 108.800 -0.215 0.000 2.184 435 G HA2 -0.229 3.730 3.960 -0.000 0.000 0.206 435 G HA3 -0.229 3.730 3.960 -0.000 0.000 0.206 435 G C -0.036 174.766 174.900 -0.163 0.000 0.995 435 G CA 0.193 45.222 45.100 -0.119 0.000 0.651 435 G HN 0.290 nan 8.290 nan 0.000 0.511 436 Y N -1.927 118.193 120.300 -0.300 0.000 2.624 436 Y HA 0.865 5.414 4.550 -0.000 0.000 0.334 436 Y C -0.722 175.111 175.900 -0.111 0.000 1.155 436 Y CA -1.216 56.757 58.100 -0.212 0.000 1.046 436 Y CB 1.211 39.488 38.460 -0.306 0.000 1.316 436 Y HN 0.448 nan 8.280 nan 0.000 0.457 437 Q N 1.604 121.460 119.800 0.094 0.000 2.702 437 Q HA 0.865 5.205 4.340 -0.000 0.000 0.289 437 Q C -2.093 173.965 176.000 0.097 0.000 0.923 437 Q CA -0.081 55.744 55.803 0.036 0.000 0.787 437 Q CB 2.355 31.085 28.738 -0.014 0.000 1.476 437 Q HN 1.434 nan 8.270 nan 0.000 0.402 438 A N 0.432 123.296 122.820 0.073 0.000 2.609 438 A HA 0.911 5.231 4.320 -0.000 0.000 0.291 438 A C -1.377 176.242 177.584 0.058 0.000 1.096 438 A CA -0.005 52.079 52.037 0.078 0.000 0.684 438 A CB 1.296 20.349 19.000 0.087 0.000 1.282 438 A HN 1.457 nan 8.150 nan 0.000 0.412 439 V N -2.191 117.760 119.914 0.063 0.000 3.147 439 V HA 1.018 5.138 4.120 -0.000 0.000 0.306 439 V C 0.124 176.250 176.094 0.054 0.000 1.209 439 V CA 0.042 62.375 62.300 0.054 0.000 1.023 439 V CB 0.930 32.794 31.823 0.070 0.000 1.059 439 V HN 2.953 nan 8.190 nan 0.000 0.435 440 G N 1.865 110.692 108.800 0.045 0.000 2.462 440 G HA2 0.192 4.152 3.960 -0.000 0.000 0.685 440 G HA3 0.192 4.152 3.960 -0.000 0.000 0.685 440 G C 0.496 175.425 174.900 0.049 0.000 1.295 440 G CA 0.325 45.456 45.100 0.052 0.000 0.941 440 G HN 2.290 nan 8.290 nan 0.000 0.554 441 S N -1.244 114.498 115.700 0.070 0.000 2.440 441 S HA 0.141 4.611 4.470 -0.000 0.000 0.238 441 S C 1.994 176.652 174.600 0.096 0.000 1.010 441 S CA 2.006 60.252 58.200 0.078 0.000 0.972 441 S CB 0.036 63.300 63.200 0.107 0.000 0.774 441 S HN 2.135 nan 8.310 nan 0.000 0.501 442 G N 1.063 109.935 108.800 0.120 0.000 3.575 442 G HA2 0.284 4.244 3.960 -0.000 0.000 0.273 442 G HA3 0.284 4.244 3.960 -0.000 0.000 0.273 442 G C 1.118 176.092 174.900 0.124 0.000 1.053 442 G CA 0.286 45.520 45.100 0.223 0.000 0.803 442 G HN 0.601 nan 8.290 nan 0.000 0.528 443 S N 0.181 115.899 115.700 0.030 0.000 2.419 443 S HA -0.073 4.397 4.470 -0.000 0.000 0.233 443 S C 2.147 176.718 174.600 -0.048 0.000 1.016 443 S CA 0.664 58.872 58.200 0.013 0.000 0.974 443 S CB -0.160 63.046 63.200 0.009 0.000 0.786 443 S HN 0.110 nan 8.310 nan 0.000 0.492 444 L N 0.417 121.514 121.223 -0.209 0.000 2.056 444 L HA 0.185 4.525 4.340 -0.000 0.000 0.207 444 L C 2.210 178.946 176.870 -0.222 0.000 1.078 444 L CA 1.467 56.135 54.840 -0.287 0.000 0.749 444 L CB -1.087 40.674 42.059 -0.497 0.000 0.901 444 L HN 0.261 nan 8.230 nan 0.000 0.433 445 F N -0.584 119.383 119.950 0.029 0.000 2.134 445 F HA -0.156 4.371 4.527 -0.000 0.000 0.299 445 F C 2.496 178.316 175.800 0.033 0.000 1.097 445 F CA 1.003 59.018 58.000 0.026 0.000 1.264 445 F CB -1.490 37.519 39.000 0.014 0.000 1.001 445 F HN 0.070 nan 8.300 nan 0.000 0.479 446 A N -0.159 122.786 122.820 0.209 0.000 1.902 446 A HA -0.206 4.114 4.320 -0.000 0.000 0.217 446 A C 2.260 179.906 177.584 0.103 0.000 1.181 446 A CA 1.731 53.852 52.037 0.140 0.000 0.623 446 A CB -0.705 18.370 19.000 0.124 0.000 0.818 446 A HN 0.328 nan 8.150 nan 0.000 0.443 447 K N -0.370 120.091 120.400 0.102 0.000 2.148 447 K HA -0.047 4.272 4.320 -0.000 0.000 0.204 447 K C 2.295 178.963 176.600 0.113 0.000 1.050 447 K CA 1.307 57.681 56.287 0.144 0.000 0.942 447 K CB -0.092 32.490 32.500 0.136 0.000 0.724 447 K HN 0.448 nan 8.250 nan 0.000 0.446 448 S N -0.000 115.752 115.700 0.087 0.000 2.387 448 S HA -0.112 4.358 4.470 -0.000 0.000 0.226 448 S C 1.904 176.538 174.600 0.056 0.000 1.026 448 S CA 1.165 59.412 58.200 0.079 0.000 0.972 448 S CB -0.090 63.165 63.200 0.091 0.000 0.814 448 S HN 0.313 nan 8.310 nan 0.000 0.477 449 S N 1.514 117.253 115.700 0.065 0.000 2.348 449 S HA -0.044 4.426 4.470 -0.000 0.000 0.221 449 S C 1.933 176.515 174.600 -0.031 0.000 1.033 449 S CA 1.178 59.404 58.200 0.043 0.000 1.010 449 S CB -0.351 62.894 63.200 0.075 0.000 0.891 449 S HN 0.438 nan 8.310 nan 0.000 0.442 450 M N 0.958 120.492 119.600 -0.110 0.000 2.213 450 M HA -0.097 4.382 4.480 -0.000 0.000 0.263 450 M C 2.303 178.329 176.300 -0.458 0.000 1.062 450 M CA 1.487 56.594 55.300 -0.322 0.000 1.105 450 M CB -0.350 31.912 32.600 -0.563 0.000 1.385 450 M HN 0.323 nan 8.290 nan 0.000 0.417 451 K N 0.404 120.615 120.400 -0.315 0.000 2.152 451 K HA -0.181 4.138 4.320 -0.000 0.000 0.206 451 K C 1.817 178.407 176.600 -0.017 0.000 1.048 451 K CA 1.181 57.403 56.287 -0.110 0.000 0.933 451 K CB 0.214 32.764 32.500 0.083 0.000 0.721 451 K HN 0.127 nan 8.250 nan 0.000 0.447 452 K N 0.382 120.773 120.400 -0.015 0.000 2.128 452 K HA 0.045 4.365 4.320 -0.000 0.000 0.202 452 K C 2.012 178.622 176.600 0.017 0.000 1.050 452 K CA 0.711 57.008 56.287 0.017 0.000 0.966 452 K CB -0.058 32.456 32.500 0.023 0.000 0.759 452 K HN 0.206 nan 8.250 nan 0.000 0.454 453 L N 0.222 121.446 121.223 0.001 0.000 2.465 453 L HA -0.077 4.263 4.340 -0.000 0.000 0.224 453 L C 2.177 179.072 176.870 0.042 0.000 1.145 453 L CA 0.402 55.249 54.840 0.012 0.000 0.834 453 L CB -0.425 41.639 42.059 0.008 0.000 0.944 453 L HN 0.050 nan 8.230 nan 0.000 0.451 454 Y N 1.616 121.846 120.300 -0.118 0.000 2.207 454 Y HA -0.302 4.248 4.550 -0.000 0.000 0.287 454 Y C 2.919 178.814 175.900 -0.009 0.000 1.156 454 Y CA 1.272 59.322 58.100 -0.084 0.000 1.182 454 Y CB -0.352 38.036 38.460 -0.120 0.000 0.979 454 Y HN 0.291 nan 8.280 nan 0.000 0.521 455 S N -0.630 115.035 115.700 -0.059 0.000 2.440 455 S HA -0.253 4.217 4.470 -0.000 0.000 0.238 455 S C 1.577 176.096 174.600 -0.135 0.000 1.010 455 S CA 1.412 59.542 58.200 -0.116 0.000 0.972 455 S CB -0.582 62.603 63.200 -0.025 0.000 0.774 455 S HN 0.665 nan 8.310 nan 0.000 0.501 456 Q N 0.581 120.318 119.800 -0.103 0.000 2.482 456 Q HA 0.209 4.549 4.340 -0.000 0.000 0.209 456 Q C -0.387 175.548 176.000 -0.108 0.000 0.961 456 Q CA 0.107 55.861 55.803 -0.083 0.000 0.945 456 Q CB 0.078 28.787 28.738 -0.048 0.000 1.012 456 Q HN 0.394 nan 8.270 nan 0.000 0.515 457 V N 1.761 121.562 119.914 -0.189 0.000 2.408 457 V HA 0.044 4.164 4.120 -0.000 0.000 0.267 457 V C 0.982 176.990 176.094 -0.143 0.000 1.047 457 V CA 0.645 62.847 62.300 -0.164 0.000 0.937 457 V CB 1.021 32.721 31.823 -0.204 0.000 0.999 457 V HN 0.361 nan 8.190 nan 0.000 0.472 458 T N -0.063 114.445 114.554 -0.075 0.000 2.969 458 T HA 0.282 4.631 4.350 -0.000 0.000 0.258 458 T C 0.083 174.784 174.700 0.002 0.000 0.962 458 T CA 0.307 62.384 62.100 -0.037 0.000 0.903 458 T CB 0.241 69.084 68.868 -0.042 0.000 1.177 458 T HN 0.718 nan 8.240 nan 0.000 0.511 459 D N -0.913 119.454 120.400 -0.056 0.000 2.759 459 D HA 0.515 5.155 4.640 -0.000 0.000 0.321 459 D C 1.336 177.303 176.300 -0.554 0.000 1.267 459 D CA -0.442 53.481 54.000 -0.128 0.000 0.933 459 D CB 0.284 41.023 40.800 -0.101 0.000 1.431 459 D HN -0.073 nan 8.370 nan 0.000 0.504 460 G N -1.057 107.193 108.800 -0.916 0.000 2.470 460 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.220 460 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.220 460 G C 0.717 175.284 174.900 -0.555 0.000 1.121 460 G CA 0.737 45.030 45.100 -1.345 0.000 0.766 460 G HN 0.498 nan 8.290 nan 0.000 0.553 461 D N 0.475 120.683 120.400 -0.320 0.000 2.216 461 D HA -0.055 4.585 4.640 -0.000 0.000 0.208 461 D C 2.946 179.161 176.300 -0.142 0.000 0.960 461 D CA 1.236 55.127 54.000 -0.181 0.000 0.861 461 D CB 0.080 40.805 40.800 -0.125 0.000 0.985 461 D HN 0.440 nan 8.370 nan 0.000 0.493 462 S N 0.548 116.162 115.700 -0.144 0.000 2.345 462 S HA -0.087 4.383 4.470 -0.000 0.000 0.220 462 S C 2.335 176.893 174.600 -0.068 0.000 1.031 462 S CA 1.296 59.440 58.200 -0.092 0.000 0.996 462 S CB -1.130 62.020 63.200 -0.082 0.000 0.882 462 S HN 0.214 nan 8.310 nan 0.000 0.445 463 G N 1.988 110.735 108.800 -0.087 0.000 2.469 463 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.220 463 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.220 463 G C 1.407 176.328 174.900 0.035 0.000 1.136 463 G CA 1.162 46.277 45.100 0.024 0.000 0.759 463 G HN 0.504 nan 8.290 nan 0.000 0.562 464 L N -0.144 121.058 121.223 -0.034 0.000 2.291 464 L HA 0.241 4.581 4.340 -0.000 0.000 0.214 464 L C 2.617 179.489 176.870 0.005 0.000 1.120 464 L CA 1.410 56.251 54.840 0.002 0.000 0.799 464 L CB -0.236 41.806 42.059 -0.029 0.000 0.925 464 L HN 0.177 nan 8.230 nan 0.000 0.446 465 R N -0.966 119.524 120.500 -0.016 0.000 2.055 465 R HA -0.091 4.249 4.340 -0.000 0.000 0.228 465 R C 2.137 178.443 176.300 0.010 0.000 1.143 465 R CA 1.715 57.806 56.100 -0.015 0.000 0.945 465 R CB -0.421 29.860 30.300 -0.033 0.000 0.841 465 R HN 0.293 nan 8.270 nan 0.000 0.429 466 V N 1.444 121.370 119.914 0.019 0.000 2.370 466 V HA -0.321 3.799 4.120 -0.000 0.000 0.252 466 V C 2.460 178.590 176.094 0.060 0.000 1.068 466 V CA 2.109 64.433 62.300 0.040 0.000 1.061 466 V CB -0.744 31.116 31.823 0.062 0.000 0.656 466 V HN 0.558 nan 8.190 nan 0.000 0.455 467 A N -0.587 122.276 122.820 0.073 0.000 1.873 467 A HA -0.143 4.176 4.320 -0.000 0.000 0.215 467 A C 2.313 179.947 177.584 0.083 0.000 1.186 467 A CA 1.939 54.028 52.037 0.086 0.000 0.616 467 A CB -0.635 18.424 19.000 0.098 0.000 0.823 467 A HN 0.353 nan 8.150 nan 0.000 0.442 468 V N 0.023 119.979 119.914 0.071 0.000 2.759 468 V HA -0.207 3.912 4.120 -0.000 0.000 0.256 468 V C 2.368 178.525 176.094 0.105 0.000 1.080 468 V CA 2.118 64.469 62.300 0.084 0.000 1.101 468 V CB -0.601 31.258 31.823 0.060 0.000 0.698 468 V HN 0.713 nan 8.190 nan 0.000 0.477 469 E N 0.195 120.442 120.200 0.077 0.000 2.076 469 E HA -0.110 4.240 4.350 -0.000 0.000 0.190 469 E C 2.323 179.012 176.600 0.148 0.000 0.979 469 E CA 0.983 57.438 56.400 0.091 0.000 0.807 469 E CB -0.157 29.564 29.700 0.035 0.000 0.761 469 E HN 0.556 nan 8.360 nan 0.000 0.454 470 A N 0.808 123.693 122.820 0.108 0.000 1.933 470 A HA -0.167 4.153 4.320 -0.000 0.000 0.218 470 A C 2.020 179.681 177.584 0.129 0.000 1.175 470 A CA 0.960 53.061 52.037 0.106 0.000 0.628 470 A CB -0.426 18.620 19.000 0.077 0.000 0.814 470 A HN 0.278 nan 8.150 nan 0.000 0.444 471 L N -2.095 119.208 121.223 0.133 0.000 2.217 471 L HA -0.035 4.305 4.340 -0.000 0.000 0.211 471 L C 2.175 179.125 176.870 0.134 0.000 1.107 471 L CA 1.470 56.385 54.840 0.125 0.000 0.783 471 L CB -0.904 41.225 42.059 0.118 0.000 0.919 471 L HN 0.593 nan 8.230 nan 0.000 0.442 472 Y N 0.043 120.367 120.300 0.040 0.000 2.184 472 Y HA -0.197 4.353 4.550 -0.000 0.000 0.290 472 Y C 2.280 178.186 175.900 0.010 0.000 1.129 472 Y CA 1.636 59.751 58.100 0.025 0.000 1.144 472 Y CB -0.040 38.436 38.460 0.026 0.000 0.995 472 Y HN 0.207 nan 8.280 nan 0.000 0.513 473 D N 0.072 120.551 120.400 0.132 0.000 2.144 473 D HA -0.169 4.471 4.640 -0.000 0.000 0.199 473 D C 2.211 178.487 176.300 -0.039 0.000 0.984 473 D CA 1.388 55.410 54.000 0.036 0.000 0.834 473 D CB -0.412 40.455 40.800 0.112 0.000 0.955 473 D HN 0.486 nan 8.370 nan 0.000 0.465 474 A N 0.872 123.719 122.820 0.044 0.000 1.930 474 A HA 0.012 4.332 4.320 -0.000 0.000 0.217 474 A C 2.280 179.837 177.584 -0.044 0.000 1.175 474 A CA 1.863 53.954 52.037 0.091 0.000 0.627 474 A CB -0.512 18.578 19.000 0.151 0.000 0.815 474 A HN 0.223 nan 8.150 nan 0.000 0.443 475 A N -0.500 122.258 122.820 -0.103 0.000 2.015 475 A HA -0.111 4.208 4.320 -0.000 0.000 0.219 475 A C 1.788 179.225 177.584 -0.245 0.000 1.163 475 A CA 1.844 53.787 52.037 -0.156 0.000 0.646 475 A CB -0.470 18.427 19.000 -0.172 0.000 0.806 475 A HN 0.449 nan 8.150 nan 0.000 0.448 476 D N -0.007 120.196 120.400 -0.329 0.000 2.144 476 D HA -0.089 4.551 4.640 -0.000 0.000 0.200 476 D C 0.729 176.834 176.300 -0.326 0.000 0.978 476 D CA 1.233 55.032 54.000 -0.337 0.000 0.833 476 D CB -0.017 40.584 40.800 -0.333 0.000 0.961 476 D HN 0.405 nan 8.370 nan 0.000 0.470 477 D N -0.722 119.397 120.400 -0.468 0.000 2.398 477 D HA 0.056 4.696 4.640 -0.000 0.000 0.210 477 D C -0.354 175.645 176.300 -0.501 0.000 1.094 477 D CA 0.043 53.625 54.000 -0.697 0.000 0.839 477 D CB 0.648 40.534 40.800 -1.524 0.000 0.963 477 D HN 0.186 nan 8.370 nan 0.000 0.506 478 D N -0.188 120.066 120.400 -0.242 0.000 2.696 478 D HA 0.095 4.734 4.640 -0.000 0.000 0.251 478 D C 1.011 177.289 176.300 -0.038 0.000 1.188 478 D CA -0.533 53.452 54.000 -0.024 0.000 0.876 478 D CB 1.607 42.498 40.800 0.151 0.000 1.334 478 D HN -0.207 nan 8.370 nan 0.000 0.540 479 S N 2.280 117.965 115.700 -0.024 0.000 2.515 479 S HA -0.008 4.462 4.470 -0.000 0.000 0.231 479 S C 1.758 176.342 174.600 -0.028 0.000 0.987 479 S CA 0.499 58.678 58.200 -0.036 0.000 0.936 479 S CB 0.014 63.197 63.200 -0.028 0.000 0.766 479 S HN 0.459 nan 8.310 nan 0.000 0.528 480 A N 1.077 123.895 122.820 -0.002 0.000 2.123 480 A HA 0.260 4.580 4.320 -0.000 0.000 0.214 480 A C 1.125 178.698 177.584 -0.017 0.000 1.152 480 A CA 0.462 52.489 52.037 -0.015 0.000 0.728 480 A CB -0.355 18.659 19.000 0.022 0.000 0.814 480 A HN 0.429 nan 8.150 nan 0.000 0.464 481 T N 0.978 115.530 114.554 -0.004 0.000 2.744 481 T HA 0.502 4.852 4.350 -0.000 0.000 0.291 481 T C 0.354 175.033 174.700 -0.036 0.000 0.957 481 T CA 0.081 62.178 62.100 -0.005 0.000 1.002 481 T CB 1.331 70.210 68.868 0.019 0.000 0.919 481 T HN 0.335 nan 8.240 nan 0.000 0.468 482 G N 1.899 110.677 108.800 -0.037 0.000 2.395 482 G HA2 0.576 4.535 3.960 -0.000 0.000 0.283 482 G HA3 0.576 4.535 3.960 -0.000 0.000 0.283 482 G C 0.361 175.230 174.900 -0.051 0.000 1.178 482 G CA -0.599 44.469 45.100 -0.054 0.000 0.837 482 G HN 0.841 nan 8.290 nan 0.000 0.518 483 G N 0.961 109.718 108.800 -0.072 0.000 2.568 483 G HA2 0.696 4.656 3.960 -0.000 0.000 0.293 483 G HA3 0.696 4.656 3.960 -0.000 0.000 0.293 483 G C -2.257 172.624 174.900 -0.030 0.000 1.347 483 G CA -1.149 43.925 45.100 -0.043 0.000 1.039 483 G HN 0.580 nan 8.290 nan 0.000 0.523 484 P HA 0.092 nan 4.420 nan 0.000 0.265 484 P C -1.003 176.169 177.300 -0.213 0.000 1.222 484 P CA 0.005 63.047 63.100 -0.096 0.000 0.767 484 P CB 0.898 32.681 31.700 0.138 0.000 0.801 485 D N 3.931 124.106 120.400 -0.376 0.000 2.402 485 D HA 0.043 4.682 4.640 -0.000 0.000 0.235 485 D C 0.895 176.993 176.300 -0.338 0.000 1.226 485 D CA -0.352 53.477 54.000 -0.285 0.000 0.918 485 D CB 0.414 41.070 40.800 -0.240 0.000 1.043 485 D HN 0.027 nan 8.370 nan 0.000 0.506 486 L N 4.034 125.159 121.223 -0.164 0.000 2.376 486 L HA -0.074 4.266 4.340 -0.000 0.000 0.219 486 L C 2.337 179.190 176.870 -0.030 0.000 1.133 486 L CA 0.591 55.398 54.840 -0.056 0.000 0.816 486 L CB -0.327 41.755 42.059 0.040 0.000 0.933 486 L HN 0.335 nan 8.230 nan 0.000 0.449 487 V N -0.900 118.984 119.914 -0.051 0.000 2.379 487 V HA -0.194 3.925 4.120 -0.000 0.000 0.245 487 V C 2.431 178.507 176.094 -0.031 0.000 1.044 487 V CA 1.545 63.827 62.300 -0.029 0.000 1.036 487 V CB -0.427 31.378 31.823 -0.031 0.000 0.664 487 V HN 0.365 nan 8.190 nan 0.000 0.453 488 R N -0.528 119.934 120.500 -0.063 0.000 2.290 488 R HA 0.269 4.608 4.340 -0.000 0.000 0.197 488 R C 1.402 177.672 176.300 -0.051 0.000 0.913 488 R CA 0.610 56.679 56.100 -0.051 0.000 1.040 488 R CB 0.498 30.760 30.300 -0.063 0.000 0.992 488 R HN 0.576 nan 8.270 nan 0.000 0.500 489 G N 1.980 110.714 108.800 -0.109 0.000 2.272 489 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.280 489 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.280 489 G C -0.062 174.726 174.900 -0.187 0.000 1.067 489 G CA -0.010 45.051 45.100 -0.065 0.000 0.902 489 G HN 0.219 nan 8.290 nan 0.000 0.500 490 I N -0.393 119.885 120.570 -0.487 0.000 2.359 490 I HA 0.684 4.854 4.170 -0.000 0.000 0.294 490 I C 0.258 175.991 176.117 -0.641 0.000 0.987 490 I CA -0.796 60.319 61.300 -0.309 0.000 1.225 490 I CB 0.972 38.868 38.000 -0.173 0.000 1.366 490 I HN 0.027 nan 8.210 nan 0.000 0.466 491 F N 5.342 125.300 119.950 0.012 0.000 2.640 491 F HA 0.570 5.097 4.527 -0.000 0.000 0.324 491 F C -2.278 173.531 175.800 0.014 0.000 1.077 491 F CA -2.437 55.574 58.000 0.018 0.000 0.965 491 F CB 0.803 39.813 39.000 0.017 0.000 1.351 491 F HN 0.193 nan 8.300 nan 0.000 0.487 492 P HA 0.132 nan 4.420 nan 0.000 0.270 492 P C -0.656 176.709 177.300 0.108 0.000 1.227 492 P CA -0.182 62.991 63.100 0.121 0.000 0.788 492 P CB 0.417 32.190 31.700 0.122 0.000 0.926 493 T N -1.611 112.975 114.554 0.053 0.000 2.895 493 T HA 0.823 5.173 4.350 -0.000 0.000 0.283 493 T C -0.605 174.110 174.700 0.026 0.000 1.014 493 T CA -0.763 61.354 62.100 0.029 0.000 1.037 493 T CB 1.533 70.389 68.868 -0.021 0.000 1.006 493 T HN 0.452 nan 8.240 nan 0.000 0.468 494 A N 1.386 124.222 122.820 0.027 0.000 2.566 494 A HA 0.852 5.172 4.320 -0.000 0.000 0.292 494 A C -1.242 176.365 177.584 0.038 0.000 1.112 494 A CA -0.843 51.217 52.037 0.038 0.000 0.707 494 A CB 1.922 20.950 19.000 0.047 0.000 1.302 494 A HN 0.954 nan 8.150 nan 0.000 0.409 495 V N 1.142 121.091 119.914 0.058 0.000 2.808 495 V HA 0.558 4.678 4.120 -0.000 0.000 0.308 495 V C -0.954 175.195 176.094 0.091 0.000 1.099 495 V CA -0.301 62.038 62.300 0.065 0.000 0.920 495 V CB 1.845 33.711 31.823 0.071 0.000 1.014 495 V HN 0.897 nan 8.190 nan 0.000 0.425 496 I N 5.062 125.685 120.570 0.088 0.000 2.646 496 I HA 0.703 4.873 4.170 -0.000 0.000 0.299 496 I C -1.416 174.763 176.117 0.104 0.000 1.036 496 I CA -0.748 60.632 61.300 0.133 0.000 1.074 496 I CB 1.874 39.962 38.000 0.147 0.000 1.258 496 I HN 0.603 nan 8.210 nan 0.000 0.430 497 I N 6.203 126.845 120.570 0.120 0.000 2.512 497 I HA 0.405 4.575 4.170 -0.000 0.000 0.287 497 I C -1.521 174.596 176.117 0.000 0.000 1.069 497 I CA -0.501 60.837 61.300 0.064 0.000 1.056 497 I CB 1.759 39.835 38.000 0.126 0.000 1.229 497 I HN 0.573 nan 8.210 nan 0.000 0.429 498 D N 4.638 124.941 120.400 -0.161 0.000 2.758 498 D HA 0.504 5.144 4.640 -0.000 0.000 0.279 498 D C 0.950 176.715 176.300 -0.891 0.000 1.111 498 D CA -0.557 53.142 54.000 -0.501 0.000 1.109 498 D CB 0.849 41.540 40.800 -0.181 0.000 1.428 498 D HN 0.365 nan 8.370 nan 0.000 0.586 499 A N -0.482 121.703 122.820 -1.058 0.000 2.042 499 A HA -0.193 4.126 4.320 -0.000 0.000 0.222 499 A C 1.216 178.781 177.584 -0.033 0.000 1.167 499 A CA 1.796 53.518 52.037 -0.524 0.000 0.649 499 A CB -0.839 18.071 19.000 -0.150 0.000 0.809 499 A HN 0.544 nan 8.150 nan 0.000 0.457 500 D N -0.625 119.732 120.400 -0.072 0.000 2.336 500 D HA 0.356 4.996 4.640 -0.000 0.000 0.229 500 D C 1.096 177.340 176.300 -0.095 0.000 1.061 500 D CA 1.229 55.218 54.000 -0.018 0.000 0.875 500 D CB -0.130 40.651 40.800 -0.033 0.000 0.904 500 D HN 0.664 nan 8.370 nan 0.000 0.525 501 G N 0.367 109.058 108.800 -0.183 0.000 2.566 501 G HA2 0.093 4.053 3.960 -0.000 0.000 0.599 501 G HA3 0.093 4.053 3.960 -0.000 0.000 0.599 501 G C -0.674 174.072 174.900 -0.257 0.000 1.292 501 G CA -0.508 44.278 45.100 -0.523 0.000 0.922 501 G HN 0.360 nan 8.290 nan 0.000 0.514 502 A N -0.697 121.980 122.820 -0.239 0.000 2.301 502 A HA 0.872 5.191 4.320 -0.000 0.000 0.298 502 A C 0.475 178.031 177.584 -0.047 0.000 1.185 502 A CA 0.304 52.292 52.037 -0.081 0.000 0.830 502 A CB 0.757 19.735 19.000 -0.036 0.000 1.112 502 A HN 2.309 nan 8.150 nan 0.000 0.508 503 V N 0.334 120.244 119.914 -0.007 0.000 2.709 503 V HA 0.462 4.582 4.120 -0.000 0.000 0.308 503 V C -0.789 175.317 176.094 0.021 0.000 1.062 503 V CA -1.210 61.091 62.300 0.001 0.000 0.901 503 V CB 1.870 33.689 31.823 -0.006 0.000 1.003 503 V HN 0.748 nan 8.190 nan 0.000 0.425 504 D N 2.630 123.043 120.400 0.022 0.000 2.383 504 D HA 0.282 4.922 4.640 -0.000 0.000 0.252 504 D C 0.135 176.446 176.300 0.017 0.000 1.166 504 D CA 0.207 54.223 54.000 0.026 0.000 0.879 504 D CB 2.090 42.908 40.800 0.029 0.000 1.164 504 D HN 0.481 nan 8.370 nan 0.000 0.462 505 V N 5.418 125.342 119.914 0.017 0.000 2.637 505 V HA 0.116 4.235 4.120 -0.000 0.000 0.296 505 V C -1.586 174.507 176.094 -0.002 0.000 1.046 505 V CA -1.121 61.182 62.300 0.005 0.000 1.066 505 V CB 0.769 32.596 31.823 0.007 0.000 0.968 505 V HN 0.461 nan 8.190 nan 0.000 0.483 506 P HA 0.122 nan 4.420 nan 0.000 0.276 506 P C 0.668 177.945 177.300 -0.039 0.000 1.230 506 P CA -0.159 62.929 63.100 -0.020 0.000 0.776 506 P CB 1.137 32.822 31.700 -0.025 0.000 0.888 507 E N 3.084 123.269 120.200 -0.026 0.000 2.095 507 E HA -0.312 4.038 4.350 -0.000 0.000 0.212 507 E C 1.799 178.300 176.600 -0.165 0.000 1.044 507 E CA 2.923 59.295 56.400 -0.046 0.000 0.857 507 E CB -0.406 29.302 29.700 0.012 0.000 0.764 507 E HN 0.547 nan 8.360 nan 0.000 0.462 508 S N 0.144 115.761 115.700 -0.139 0.000 2.387 508 S HA -0.303 4.166 4.470 -0.000 0.000 0.230 508 S C 2.044 176.531 174.600 -0.189 0.000 1.035 508 S CA 1.552 59.645 58.200 -0.178 0.000 1.014 508 S CB -0.513 62.625 63.200 -0.102 0.000 0.836 508 S HN 0.360 nan 8.310 nan 0.000 0.466 509 R N 0.974 121.393 120.500 -0.134 0.000 2.115 509 R HA 0.200 4.540 4.340 -0.000 0.000 0.226 509 R C 2.137 178.350 176.300 -0.145 0.000 1.100 509 R CA 1.233 57.263 56.100 -0.117 0.000 0.980 509 R CB -0.418 29.836 30.300 -0.076 0.000 0.875 509 R HN 0.540 nan 8.270 nan 0.000 0.445 510 I N 0.336 120.804 120.570 -0.171 0.000 2.333 510 I HA -0.124 4.046 4.170 -0.000 0.000 0.246 510 I C 2.388 178.307 176.117 -0.330 0.000 1.106 510 I CA 1.034 62.236 61.300 -0.163 0.000 1.411 510 I CB -0.301 37.653 38.000 -0.077 0.000 1.082 510 I HN 0.297 nan 8.210 nan 0.000 0.420 511 A N 0.282 122.682 122.820 -0.700 0.000 1.908 511 A HA -0.295 4.025 4.320 -0.000 0.000 0.218 511 A C 2.338 179.653 177.584 -0.449 0.000 1.181 511 A CA 2.108 53.439 52.037 -1.177 0.000 0.627 511 A CB -0.691 17.477 19.000 -1.386 0.000 0.818 511 A HN 0.520 nan 8.150 nan 0.000 0.445 512 E N -0.732 119.293 120.200 -0.290 0.000 2.150 512 E HA -0.172 4.178 4.350 -0.000 0.000 0.193 512 E C 1.794 178.324 176.600 -0.116 0.000 0.985 512 E CA 1.101 57.405 56.400 -0.160 0.000 0.814 512 E CB -0.140 29.483 29.700 -0.127 0.000 0.752 512 E HN 0.400 nan 8.360 nan 0.000 0.466 513 L N 0.816 121.968 121.223 -0.118 0.000 2.156 513 L HA -0.017 4.322 4.340 -0.000 0.000 0.208 513 L C 2.307 179.136 176.870 -0.067 0.000 1.095 513 L CA 1.678 56.469 54.840 -0.080 0.000 0.770 513 L CB -0.817 41.203 42.059 -0.066 0.000 0.914 513 L HN 0.158 nan 8.230 nan 0.000 0.439 514 A N -0.445 122.348 122.820 -0.045 0.000 1.845 514 A HA -0.190 4.130 4.320 -0.000 0.000 0.215 514 A C 2.340 179.908 177.584 -0.026 0.000 1.195 514 A CA 1.446 53.497 52.037 0.022 0.000 0.616 514 A CB -0.468 18.672 19.000 0.232 0.000 0.832 514 A HN 0.359 nan 8.150 nan 0.000 0.443 515 R N -0.261 120.238 120.500 -0.001 0.000 2.113 515 R HA -0.219 4.121 4.340 -0.000 0.000 0.244 515 R C 2.445 178.712 176.300 -0.055 0.000 1.142 515 R CA 1.498 57.590 56.100 -0.012 0.000 0.953 515 R CB -1.073 29.220 30.300 -0.013 0.000 0.860 515 R HN 0.535 nan 8.270 nan 0.000 0.438 516 A N 1.691 124.471 122.820 -0.067 0.000 1.884 516 A HA -0.208 4.112 4.320 -0.000 0.000 0.219 516 A C 2.339 179.861 177.584 -0.103 0.000 1.197 516 A CA 1.733 53.726 52.037 -0.074 0.000 0.637 516 A CB -0.668 18.289 19.000 -0.072 0.000 0.827 516 A HN 0.231 nan 8.150 nan 0.000 0.450 517 I N -0.507 119.972 120.570 -0.152 0.000 2.142 517 I HA -0.271 3.899 4.170 -0.000 0.000 0.240 517 I C 2.413 178.353 176.117 -0.296 0.000 1.078 517 I CA 1.497 62.646 61.300 -0.252 0.000 1.343 517 I CB -0.415 37.358 38.000 -0.380 0.000 1.046 517 I HN 0.341 nan 8.210 nan 0.000 0.405 518 I N 0.609 121.004 120.570 -0.291 0.000 2.069 518 I HA -0.371 3.799 4.170 -0.000 0.000 0.237 518 I C 2.637 178.707 176.117 -0.079 0.000 1.053 518 I CA 1.839 63.037 61.300 -0.169 0.000 1.311 518 I CB -0.492 37.482 38.000 -0.045 0.000 1.030 518 I HN 0.283 nan 8.210 nan 0.000 0.398 519 E N 0.526 120.691 120.200 -0.058 0.000 2.086 519 E HA -0.333 4.016 4.350 -0.000 0.000 0.205 519 E C 2.187 178.764 176.600 -0.039 0.000 1.027 519 E CA 2.196 58.575 56.400 -0.036 0.000 0.830 519 E CB -0.151 29.529 29.700 -0.034 0.000 0.751 519 E HN 0.338 nan 8.360 nan 0.000 0.456 520 S N -0.847 114.818 115.700 -0.059 0.000 2.474 520 S HA -0.055 4.415 4.470 -0.000 0.000 0.235 520 S C 1.717 176.293 174.600 -0.040 0.000 0.997 520 S CA 0.511 58.681 58.200 -0.050 0.000 0.949 520 S CB -0.113 63.049 63.200 -0.062 0.000 0.766 520 S HN 0.160 nan 8.310 nan 0.000 0.517 521 R N 1.183 121.657 120.500 -0.044 0.000 2.140 521 R HA 0.319 4.659 4.340 -0.000 0.000 0.213 521 R C 1.197 177.503 176.300 0.011 0.000 1.059 521 R CA 0.187 56.284 56.100 -0.006 0.000 1.000 521 R CB -1.039 29.277 30.300 0.027 0.000 0.910 521 R HN 0.318 nan 8.270 nan 0.000 0.455 522 S N 0.000 115.703 115.700 0.006 0.000 2.498 522 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 522 S CA 0.000 58.206 58.200 0.010 0.000 1.107 522 S CB 0.000 63.205 63.200 0.008 0.000 0.593 522 S HN 0.000 nan 8.310 nan 0.000 0.517