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_E DATA FIRST_RESID -39 DATA SEQUENCE AVDLSSFTDF LRRQAPELLP AXXXXXXXXX XXXXXLPHGX 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 RSG 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 0.000 177.599 177.584 0.025 0.000 1.274 -39 A CA 0.000 52.051 52.037 0.023 0.000 0.836 -39 A CB 0.000 19.015 19.000 0.026 0.000 0.831 -38 V N 1.721 121.654 119.914 0.032 0.000 2.777 -38 V HA 0.571 4.691 4.120 -0.000 0.000 0.306 -38 V C -1.931 174.191 176.094 0.046 0.000 1.112 -38 V CA -0.529 61.791 62.300 0.034 0.000 0.917 -38 V CB 1.832 33.673 31.823 0.031 0.000 1.018 -38 V HN 0.713 nan 8.190 nan 0.000 0.426 -37 D N 3.018 123.446 120.400 0.048 0.000 2.303 -37 D HA 0.512 5.152 4.640 -0.000 0.000 0.236 -37 D C 0.412 176.755 176.300 0.072 0.000 1.068 -37 D CA -0.243 53.795 54.000 0.063 0.000 0.830 -37 D CB 2.049 42.881 40.800 0.054 0.000 1.109 -37 D HN 0.454 nan 8.370 nan 0.000 0.496 -36 L N 1.690 122.971 121.223 0.095 0.000 2.554 -36 L HA 0.122 4.462 4.340 -0.000 0.000 0.225 -36 L C 1.062 178.042 176.870 0.184 0.000 1.104 -36 L CA -0.177 54.736 54.840 0.122 0.000 0.866 -36 L CB 0.011 42.131 42.059 0.102 0.000 1.047 -36 L HN 0.373 nan 8.230 nan 0.000 0.468 -35 S N -0.328 115.469 115.700 0.162 0.000 3.361 -35 S HA -0.172 4.298 4.470 -0.000 0.000 0.288 -35 S C 0.566 175.368 174.600 0.336 0.000 1.269 -35 S CA 0.909 59.221 58.200 0.187 0.000 0.976 -35 S CB -1.279 61.968 63.200 0.078 0.000 1.162 -35 S HN 0.599 nan 8.310 nan 0.000 0.643 -34 S N 0.375 116.230 115.700 0.259 0.000 2.452 -34 S HA 0.562 5.032 4.470 -0.000 0.000 0.284 -34 S C 0.592 175.275 174.600 0.139 0.000 1.171 -34 S CA -0.579 57.745 58.200 0.207 0.000 1.064 -34 S CB 0.457 63.724 63.200 0.112 0.000 0.967 -34 S HN 0.348 nan 8.310 nan 0.000 0.484 -33 F N 4.963 124.801 119.950 -0.186 0.000 2.365 -33 F HA -0.027 4.500 4.527 -0.000 0.000 0.300 -33 F C 2.346 178.072 175.800 -0.123 0.000 1.090 -33 F CA 2.003 59.749 58.000 -0.423 0.000 1.408 -33 F CB -0.774 37.772 39.000 -0.756 0.000 1.060 -33 F HN 0.799 nan 8.300 nan 0.000 0.534 -32 T N -2.278 112.175 114.554 -0.169 0.000 2.708 -32 T HA -0.178 4.172 4.350 -0.000 0.000 0.266 -32 T C 1.622 176.204 174.700 -0.196 0.000 1.037 -32 T CA 1.507 63.474 62.100 -0.222 0.000 1.146 -32 T CB -0.686 68.119 68.868 -0.105 0.000 0.865 -32 T HN 0.171 nan 8.240 nan 0.000 0.435 -31 D N 1.068 121.417 120.400 -0.085 0.000 2.095 -31 D HA -0.045 4.595 4.640 -0.000 0.000 0.192 -31 D C 1.615 177.880 176.300 -0.059 0.000 0.990 -31 D CA 1.199 55.172 54.000 -0.045 0.000 0.836 -31 D CB -0.846 39.970 40.800 0.028 0.000 0.979 -31 D HN 0.440 nan 8.370 nan 0.000 0.447 -30 F N 0.821 120.685 119.950 -0.144 0.000 2.161 -30 F HA -0.202 4.325 4.527 0.000 0.000 0.300 -30 F C 2.057 177.719 175.800 -0.230 0.000 1.089 -30 F CA 0.887 58.812 58.000 -0.125 0.000 1.282 -30 F CB -0.170 38.808 39.000 -0.036 0.000 1.010 -30 F HN -0.042 nan 8.300 nan 0.000 0.485 -29 L N 1.142 122.211 121.223 -0.256 0.000 2.046 -29 L HA -0.153 4.187 4.340 -0.000 0.000 0.208 -29 L C 2.537 179.194 176.870 -0.354 0.000 1.077 -29 L CA 2.083 56.655 54.840 -0.448 0.000 0.747 -29 L CB -0.995 40.540 42.059 -0.873 0.000 0.896 -29 L HN 0.188 nan 8.230 nan 0.000 0.432 -28 R N -0.174 120.155 120.500 -0.284 0.000 2.073 -28 R HA -0.109 4.231 4.340 -0.000 0.000 0.234 -28 R C 2.353 178.528 176.300 -0.208 0.000 1.134 -28 R CA 1.789 57.767 56.100 -0.204 0.000 0.952 -28 R CB -0.334 29.879 30.300 -0.146 0.000 0.850 -28 R HN 0.393 nan 8.270 nan 0.000 0.433 -27 R N -0.235 120.119 120.500 -0.244 0.000 2.066 -27 R HA -0.053 4.287 4.340 -0.000 0.000 0.232 -27 R C 2.280 178.399 176.300 -0.301 0.000 1.131 -27 R CA 1.399 57.358 56.100 -0.234 0.000 0.955 -27 R CB -0.327 29.849 30.300 -0.207 0.000 0.851 -27 R HN 0.282 nan 8.270 nan 0.000 0.432 -26 Q N 0.264 119.754 119.800 -0.516 0.000 2.049 -26 Q HA 0.045 4.385 4.340 -0.000 0.000 0.198 -26 Q C 0.587 176.412 176.000 -0.293 0.000 0.971 -26 Q CA 1.284 56.785 55.803 -0.504 0.000 0.833 -26 Q CB 0.222 28.377 28.738 -0.971 0.000 0.896 -26 Q HN 0.286 nan 8.270 nan 0.000 0.434 -25 A N 0.851 123.504 122.820 -0.277 0.000 3.216 -25 A HA 0.452 4.772 4.320 -0.000 0.000 0.321 -25 A C -2.103 175.394 177.584 -0.145 0.000 1.042 -25 A CA -1.108 50.836 52.037 -0.155 0.000 0.838 -25 A CB 0.807 19.751 19.000 -0.093 0.000 1.136 -25 A HN -0.041 nan 8.150 nan 0.000 0.483 -24 P HA -0.137 nan 4.420 nan 0.000 0.217 -24 P C 1.183 178.438 177.300 -0.075 0.000 1.150 -24 P CA 1.133 64.168 63.100 -0.109 0.000 0.832 -24 P CB 0.384 32.029 31.700 -0.090 0.000 0.787 -23 E N -0.776 119.389 120.200 -0.058 0.000 2.333 -23 E HA -0.106 4.244 4.350 -0.000 0.000 0.198 -23 E C 1.732 178.316 176.600 -0.026 0.000 1.007 -23 E CA 0.660 57.039 56.400 -0.035 0.000 0.845 -23 E CB -0.770 28.915 29.700 -0.026 0.000 0.766 -23 E HN 0.220 nan 8.360 nan 0.000 0.507 -22 L N 0.182 121.383 121.223 -0.037 0.000 2.275 -22 L HA -0.060 4.280 4.340 -0.000 0.000 0.215 -22 L C 0.745 177.603 176.870 -0.020 0.000 1.119 -22 L CA 0.511 55.340 54.840 -0.019 0.000 0.790 -22 L CB -0.566 41.483 42.059 -0.017 0.000 0.919 -22 L HN 0.070 nan 8.230 nan 0.000 0.443 -21 L N 0.100 121.298 121.223 -0.043 0.000 2.461 -21 L HA 0.140 4.480 4.340 -0.000 0.000 0.272 -21 L C -1.661 175.211 176.870 0.004 0.000 1.197 -21 L CA -1.186 53.632 54.840 -0.036 0.000 0.836 -21 L CB -0.791 41.235 42.059 -0.054 0.000 1.105 -21 L HN -0.054 nan 8.230 nan 0.000 0.477 -20 P HA 0.169 nan 4.420 nan 0.000 0.269 -20 P C -0.617 176.719 177.300 0.059 0.000 1.215 -20 P CA -0.285 62.858 63.100 0.071 0.000 0.780 -20 P CB 0.520 32.310 31.700 0.150 0.000 0.898 -3 P HA 0.428 nan 4.420 nan 0.000 0.268 -3 P C -1.509 175.875 177.300 0.140 0.000 1.204 -3 P CA 0.352 63.489 63.100 0.061 0.000 0.768 -3 P CB 0.466 32.182 31.700 0.027 0.000 0.842 -2 H N 0.053 119.124 119.070 0.002 0.000 2.904 -2 H HA 0.691 5.247 4.556 -0.000 0.000 0.290 -2 H C -0.192 175.138 175.328 0.003 0.000 1.437 -2 H CA -0.750 55.298 56.048 -0.000 0.000 1.147 -2 H CB 0.309 30.067 29.762 -0.006 0.000 1.824 -2 H HN 0.780 nan 8.280 nan 0.000 0.505 302 T N 1.242 115.823 114.554 0.045 0.000 2.841 302 T HA 0.661 5.011 4.350 -0.000 0.000 0.285 302 T C -0.780 173.954 174.700 0.057 0.000 0.991 302 T CA -0.025 62.110 62.100 0.057 0.000 0.966 302 T CB 0.557 69.467 68.868 0.070 0.000 0.962 302 T HN 0.498 nan 8.240 nan 0.000 0.438 303 I N 3.612 124.219 120.570 0.062 0.000 2.498 303 I HA 0.617 4.787 4.170 -0.000 0.000 0.290 303 I C -0.239 175.926 176.117 0.080 0.000 1.032 303 I CA -1.152 60.188 61.300 0.067 0.000 1.073 303 I CB 1.970 40.010 38.000 0.066 0.000 1.251 303 I HN 0.390 nan 8.210 nan 0.000 0.426 304 V N 2.596 122.562 119.914 0.087 0.000 3.046 304 V HA 1.046 5.166 4.120 -0.000 0.000 0.316 304 V C -0.478 175.683 176.094 0.112 0.000 1.104 304 V CA -0.664 61.697 62.300 0.102 0.000 1.006 304 V CB 1.790 33.675 31.823 0.105 0.000 1.058 304 V HN 0.852 nan 8.190 nan 0.000 0.440 305 A N 3.123 126.019 122.820 0.126 0.000 2.517 305 A HA 0.930 5.250 4.320 -0.000 0.000 0.297 305 A C -1.246 176.430 177.584 0.153 0.000 1.050 305 A CA -0.505 51.612 52.037 0.133 0.000 0.694 305 A CB 1.622 20.695 19.000 0.120 0.000 1.277 305 A HN 2.161 nan 8.150 nan 0.000 0.400 306 L N -1.239 120.091 121.223 0.178 0.000 2.479 306 L HA 0.805 5.145 4.340 -0.000 0.000 0.255 306 L C -0.755 176.250 176.870 0.226 0.000 1.026 306 L CA -0.921 54.047 54.840 0.214 0.000 0.842 306 L CB 1.480 43.715 42.059 0.294 0.000 1.444 306 L HN 0.500 nan 8.230 nan 0.000 0.409 307 K N 1.100 121.646 120.400 0.244 0.000 2.185 307 K HA 0.625 4.945 4.320 -0.000 0.000 0.269 307 K C -1.516 175.257 176.600 0.289 0.000 0.987 307 K CA -0.546 55.842 56.287 0.168 0.000 0.865 307 K CB 1.426 33.993 32.500 0.112 0.000 1.090 307 K HN 0.698 nan 8.250 nan 0.000 0.450 308 Y N 0.067 120.465 120.300 0.163 0.000 2.562 308 Y HA 0.546 5.096 4.550 -0.000 0.000 0.343 308 Y C -2.808 173.140 175.900 0.079 0.000 1.025 308 Y CA -3.793 54.367 58.100 0.099 0.000 1.082 308 Y CB 0.358 38.856 38.460 0.064 0.000 1.264 308 Y HN 0.415 nan 8.280 nan 0.000 0.478 309 P HA 0.098 nan 4.420 nan 0.000 0.263 309 P C 0.689 178.046 177.300 0.096 0.000 1.195 309 P CA 1.577 64.750 63.100 0.122 0.000 0.762 309 P CB 0.773 32.553 31.700 0.134 0.000 0.799 310 G N 1.937 110.742 108.800 0.008 0.000 2.203 310 G HA2 -0.075 3.885 3.960 -0.000 0.000 0.263 310 G HA3 -0.075 3.885 3.960 -0.000 0.000 0.263 310 G C 0.357 175.152 174.900 -0.175 0.000 1.012 310 G CA 0.013 45.133 45.100 0.032 0.000 0.749 310 G HN 0.986 nan 8.290 nan 0.000 0.512 311 G N -2.681 105.732 108.800 -0.644 0.000 2.623 311 G HA2 0.737 4.697 3.960 -0.000 0.000 0.290 311 G HA3 0.737 4.697 3.960 -0.000 0.000 0.290 311 G C -1.551 172.708 174.900 -1.068 0.000 1.437 311 G CA 0.155 44.524 45.100 -1.218 0.000 0.798 311 G HN 1.351 nan 8.290 nan 0.000 0.488 312 V N -0.661 118.961 119.914 -0.488 0.000 3.012 312 V HA 0.819 4.939 4.120 -0.000 0.000 0.307 312 V C -1.146 175.034 176.094 0.143 0.000 1.166 312 V CA -0.630 61.607 62.300 -0.105 0.000 0.974 312 V CB 1.995 33.818 31.823 0.000 0.000 1.040 312 V HN 1.323 nan 8.190 nan 0.000 0.428 313 V N 7.020 127.068 119.914 0.224 0.000 2.962 313 V HA 0.850 4.970 4.120 -0.000 0.000 0.313 313 V C -0.868 175.322 176.094 0.159 0.000 1.099 313 V CA -0.499 61.931 62.300 0.217 0.000 0.971 313 V CB 2.037 34.010 31.823 0.249 0.000 1.028 313 V HN 1.069 nan 8.190 nan 0.000 0.430 314 M N 5.679 125.356 119.600 0.129 0.000 2.371 314 M HA 0.881 5.361 4.480 -0.000 0.000 0.287 314 M C -1.445 174.907 176.300 0.087 0.000 1.149 314 M CA -0.231 55.136 55.300 0.112 0.000 0.929 314 M CB 1.941 34.610 32.600 0.114 0.000 1.683 314 M HN 1.085 nan 8.290 nan 0.000 0.470 315 A N 2.660 125.528 122.820 0.081 0.000 2.556 315 A HA 1.013 5.333 4.320 -0.000 0.000 0.294 315 A C -0.930 176.688 177.584 0.058 0.000 1.091 315 A CA -0.284 51.791 52.037 0.064 0.000 0.704 315 A CB 1.974 21.017 19.000 0.072 0.000 1.300 315 A HN 1.102 nan 8.150 nan 0.000 0.406 316 G N 0.364 109.188 108.800 0.041 0.000 2.690 316 G HA2 0.580 4.540 3.960 -0.000 0.000 0.293 316 G HA3 0.580 4.540 3.960 -0.000 0.000 0.293 316 G C -1.205 173.714 174.900 0.031 0.000 1.399 316 G CA -0.168 44.953 45.100 0.035 0.000 0.890 316 G HN 0.929 nan 8.290 nan 0.000 0.485 317 D N -0.623 119.795 120.400 0.029 0.000 2.433 317 D HA 0.242 4.882 4.640 -0.000 0.000 0.255 317 D C 0.048 176.352 176.300 0.006 0.000 1.226 317 D CA -0.585 53.428 54.000 0.022 0.000 1.015 317 D CB 1.527 42.337 40.800 0.017 0.000 1.091 317 D HN 0.260 nan 8.370 nan 0.000 0.527 318 R N -0.519 119.979 120.500 -0.005 0.000 2.437 318 R HA 0.134 4.474 4.340 -0.000 0.000 0.257 318 R C 0.597 176.885 176.300 -0.019 0.000 0.927 318 R CA -0.481 55.612 56.100 -0.012 0.000 1.078 318 R CB -0.236 30.055 30.300 -0.016 0.000 1.161 318 R HN 0.411 nan 8.270 nan 0.000 0.529 319 R N 0.786 121.272 120.500 -0.024 0.000 2.539 319 R HA 0.219 4.559 4.340 -0.000 0.000 0.275 319 R C -0.633 175.646 176.300 -0.035 0.000 1.077 319 R CA 0.256 56.336 56.100 -0.034 0.000 1.097 319 R CB 0.885 31.160 30.300 -0.041 0.000 1.018 319 R HN -0.130 nan 8.270 nan 0.000 0.483 320 S N 1.318 116.990 115.700 -0.048 0.000 2.571 320 S HA 0.535 5.005 4.470 -0.000 0.000 0.284 320 S C -1.430 173.107 174.600 -0.105 0.000 1.128 320 S CA -0.580 57.580 58.200 -0.066 0.000 0.970 320 S CB 1.191 64.370 63.200 -0.035 0.000 1.039 320 S HN 0.744 nan 8.310 nan 0.000 0.485 321 T N 1.721 116.158 114.554 -0.195 0.000 2.907 321 T HA 0.634 4.984 4.350 -0.000 0.000 0.292 321 T C -1.073 173.451 174.700 -0.293 0.000 1.043 321 T CA -0.823 61.146 62.100 -0.218 0.000 1.003 321 T CB 1.686 70.425 68.868 -0.214 0.000 1.084 321 T HN 0.508 nan 8.240 nan 0.000 0.483 322 Q N 1.145 120.857 119.800 -0.147 0.000 2.464 322 Q HA 0.505 4.845 4.340 -0.000 0.000 0.256 322 Q C 0.729 176.721 176.000 -0.013 0.000 1.020 322 Q CA -0.201 55.567 55.803 -0.057 0.000 0.716 322 Q CB 1.136 29.870 28.738 -0.008 0.000 1.230 322 Q HN 1.314 nan 8.270 nan 0.000 0.494 323 G N 2.921 111.741 108.800 0.033 0.000 2.523 323 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.271 323 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.271 323 G C 0.518 175.417 174.900 -0.001 0.000 1.146 323 G CA 0.250 45.378 45.100 0.045 0.000 0.961 323 G HN 0.572 nan 8.290 nan 0.000 0.549 324 N N 0.674 119.372 118.700 -0.003 0.000 2.356 324 N HA 0.187 4.927 4.740 -0.000 0.000 0.178 324 N C 1.157 176.651 175.510 -0.027 0.000 1.075 324 N CA 0.367 53.408 53.050 -0.015 0.000 0.889 324 N CB -0.009 38.474 38.487 -0.007 0.000 0.999 324 N HN 0.542 nan 8.380 nan 0.000 0.464 325 M N 0.889 120.473 119.600 -0.026 0.000 2.233 325 M HA 0.208 4.688 4.480 -0.000 0.000 0.350 325 M C 0.153 176.426 176.300 -0.046 0.000 1.176 325 M CA 0.061 55.344 55.300 -0.030 0.000 1.150 325 M CB 1.372 33.960 32.600 -0.020 0.000 1.530 325 M HN -0.175 nan 8.290 nan 0.000 0.459 326 I N 2.227 122.772 120.570 -0.042 0.000 2.379 326 I HA 0.011 4.180 4.170 -0.000 0.000 0.290 326 I C 1.031 177.124 176.117 -0.040 0.000 1.063 326 I CA 0.041 61.312 61.300 -0.048 0.000 1.351 326 I CB 1.032 39.006 38.000 -0.043 0.000 1.410 326 I HN 0.859 nan 8.210 nan 0.000 0.505 327 S N 3.691 119.364 115.700 -0.046 0.000 2.470 327 S HA 0.255 4.725 4.470 -0.000 0.000 0.222 327 S C 0.743 175.329 174.600 -0.023 0.000 1.024 327 S CA -0.019 58.163 58.200 -0.030 0.000 0.931 327 S CB 0.493 63.675 63.200 -0.029 0.000 0.791 327 S HN 0.676 nan 8.310 nan 0.000 0.513 328 G N 0.890 109.673 108.800 -0.028 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 -0.274 174.611 174.900 -0.025 0.000 1.403 328 G CA -1.118 43.971 45.100 -0.018 0.000 0.954 328 G HN 0.242 nan 8.290 nan 0.000 0.500 329 R N -0.228 120.260 120.500 -0.021 0.000 2.531 329 R HA 0.256 4.596 4.340 -0.000 0.000 0.316 329 R C 0.058 176.343 176.300 -0.025 0.000 0.955 329 R CA 0.149 56.231 56.100 -0.030 0.000 1.120 329 R CB 0.696 30.973 30.300 -0.039 0.000 1.361 329 R HN 0.473 nan 8.270 nan 0.000 0.534 330 D N 0.409 120.803 120.400 -0.010 0.000 2.500 330 D HA 0.032 4.672 4.640 -0.000 0.000 0.217 330 D C 0.350 176.656 176.300 0.010 0.000 1.159 330 D CA -0.225 53.775 54.000 0.001 0.000 0.828 330 D CB 0.186 40.992 40.800 0.010 0.000 1.039 330 D HN -0.098 nan 8.370 nan 0.000 0.512 331 V N 1.554 121.475 119.914 0.011 0.000 2.678 331 V HA -0.123 3.996 4.120 -0.000 0.000 0.304 331 V C 0.857 176.952 176.094 0.003 0.000 1.086 331 V CA 0.527 62.840 62.300 0.021 0.000 1.246 331 V CB -0.287 31.547 31.823 0.019 0.000 0.861 331 V HN 0.160 nan 8.190 nan 0.000 0.491 332 R N 4.070 124.569 120.500 -0.001 0.000 2.312 332 R HA 0.431 4.771 4.340 -0.000 0.000 0.311 332 R C 0.508 176.715 176.300 -0.155 0.000 1.004 332 R CA -0.533 55.496 56.100 -0.118 0.000 0.902 332 R CB 0.797 30.992 30.300 -0.175 0.000 1.073 332 R HN 0.708 nan 8.270 nan 0.000 0.457 333 K N 1.871 122.151 120.400 -0.201 0.000 2.517 333 K HA 0.199 4.518 4.320 -0.000 0.000 0.210 333 K C -0.833 175.685 176.600 -0.136 0.000 1.166 333 K CA -0.038 56.192 56.287 -0.095 0.000 1.030 333 K CB 1.677 34.172 32.500 -0.007 0.000 0.974 333 K HN 0.223 nan 8.250 nan 0.000 0.585 334 V N 1.939 121.664 119.914 -0.315 0.000 2.448 334 V HA 0.399 4.518 4.120 -0.000 0.000 0.295 334 V C -1.268 174.587 176.094 -0.399 0.000 1.025 334 V CA -0.753 61.432 62.300 -0.192 0.000 0.859 334 V CB 0.890 32.666 31.823 -0.078 0.000 0.988 334 V HN 0.049 nan 8.190 nan 0.000 0.431 335 Y N 3.525 123.878 120.300 0.089 0.000 2.477 335 Y HA 0.579 5.129 4.550 -0.000 0.000 0.347 335 Y C 0.160 176.117 175.900 0.095 0.000 0.981 335 Y CA -0.958 57.193 58.100 0.086 0.000 1.033 335 Y CB 1.924 40.438 38.460 0.091 0.000 1.245 335 Y HN 0.464 nan 8.280 nan 0.000 0.455 336 I N 2.633 123.361 120.570 0.263 0.000 2.452 336 I HA 0.062 4.232 4.170 -0.000 0.000 0.287 336 I C 0.851 177.073 176.117 0.174 0.000 1.079 336 I CA 0.320 61.723 61.300 0.172 0.000 1.387 336 I CB 1.009 39.074 38.000 0.109 0.000 1.404 336 I HN 0.844 nan 8.210 nan 0.000 0.522 337 T N 0.108 114.766 114.554 0.173 0.000 3.022 337 T HA 0.168 4.518 4.350 -0.000 0.000 0.250 337 T C 0.013 174.748 174.700 0.059 0.000 1.060 337 T CA -0.135 62.051 62.100 0.144 0.000 1.013 337 T CB -0.037 68.990 68.868 0.265 0.000 0.982 337 T HN 0.738 nan 8.240 nan 0.000 0.508 338 D N -0.644 119.797 120.400 0.067 0.000 2.769 338 D HA 0.093 4.732 4.640 -0.000 0.000 0.309 338 D C -0.582 175.733 176.300 0.025 0.000 1.315 338 D CA -0.638 53.385 54.000 0.039 0.000 0.780 338 D CB 0.078 40.900 40.800 0.037 0.000 1.312 338 D HN -0.164 nan 8.370 nan 0.000 0.437 339 D N -1.058 119.335 120.400 -0.012 0.000 2.309 339 D HA -0.116 4.524 4.640 -0.000 0.000 0.212 339 D C 0.177 176.194 176.300 -0.470 0.000 0.968 339 D CA 1.289 55.165 54.000 -0.207 0.000 0.882 339 D CB 0.289 40.954 40.800 -0.224 0.000 0.918 339 D HN 0.326 nan 8.370 nan 0.000 0.503 340 Y N -0.409 119.953 120.300 0.103 0.000 2.719 340 Y HA 0.132 4.682 4.550 -0.000 0.000 0.251 340 Y C 0.367 176.374 175.900 0.178 0.000 1.159 340 Y CA -0.389 57.794 58.100 0.138 0.000 1.166 340 Y CB 0.938 39.485 38.460 0.145 0.000 1.219 340 Y HN -0.194 nan 8.280 nan 0.000 0.551 341 T N -1.828 112.874 114.554 0.247 0.000 2.889 341 T HA 0.910 5.260 4.350 -0.000 0.000 0.315 341 T C -0.945 173.890 174.700 0.226 0.000 1.291 341 T CA -0.661 61.607 62.100 0.280 0.000 1.028 341 T CB 1.974 71.053 68.868 0.353 0.000 1.235 341 T HN 0.102 nan 8.240 nan 0.000 0.491 342 A N 1.512 124.474 122.820 0.236 0.000 2.515 342 A HA 0.987 5.307 4.320 -0.000 0.000 0.296 342 A C -0.094 177.626 177.584 0.227 0.000 1.094 342 A CA -0.705 51.461 52.037 0.215 0.000 0.718 342 A CB 1.697 20.797 19.000 0.166 0.000 1.307 342 A HN 1.711 nan 8.150 nan 0.000 0.408 343 T N -1.276 113.413 114.554 0.225 0.000 2.893 343 T HA 0.770 5.120 4.350 -0.000 0.000 0.293 343 T C -0.114 174.690 174.700 0.173 0.000 1.027 343 T CA -0.110 62.102 62.100 0.187 0.000 0.988 343 T CB 1.767 70.723 68.868 0.147 0.000 1.043 343 T HN 1.667 nan 8.240 nan 0.000 0.461 344 G N 1.871 110.754 108.800 0.137 0.000 2.530 344 G HA2 0.683 4.642 3.960 -0.000 0.000 0.316 344 G HA3 0.683 4.642 3.960 -0.000 0.000 0.316 344 G C -1.013 173.947 174.900 0.101 0.000 1.298 344 G CA -0.940 44.225 45.100 0.108 0.000 0.948 344 G HN 0.901 nan 8.290 nan 0.000 0.486 345 I N 1.469 122.096 120.570 0.094 0.000 2.465 345 I HA 0.602 4.772 4.170 -0.000 0.000 0.291 345 I C 0.296 176.435 176.117 0.038 0.000 1.014 345 I CA -0.930 60.405 61.300 0.058 0.000 1.093 345 I CB 2.285 40.318 38.000 0.054 0.000 1.267 345 I HN 0.566 nan 8.210 nan 0.000 0.431 346 A N 4.216 127.046 122.820 0.017 0.000 2.340 346 A HA 0.994 5.314 4.320 -0.000 0.000 0.331 346 A C 0.154 177.734 177.584 -0.006 0.000 1.140 346 A CA 0.105 52.154 52.037 0.020 0.000 0.801 346 A CB 1.369 20.387 19.000 0.030 0.000 1.234 346 A HN 1.101 nan 8.150 nan 0.000 0.469 347 G N -0.342 108.469 108.800 0.019 0.000 2.318 347 G HA2 0.271 4.231 3.960 -0.000 0.000 0.367 347 G HA3 0.271 4.231 3.960 -0.000 0.000 0.367 347 G C -0.227 174.701 174.900 0.046 0.000 1.260 347 G CA -0.303 44.806 45.100 0.014 0.000 1.055 347 G HN 1.273 nan 8.290 nan 0.000 0.484 348 T N 1.477 116.049 114.554 0.030 0.000 2.908 348 T HA 0.418 4.768 4.350 -0.000 0.000 0.301 348 T C 1.839 176.563 174.700 0.039 0.000 1.019 348 T CA 1.115 63.250 62.100 0.058 0.000 1.152 348 T CB 1.253 70.133 68.868 0.019 0.000 0.966 348 T HN 1.722 nan 8.240 nan 0.000 0.540 349 A N 3.493 126.348 122.820 0.058 0.000 1.933 349 A HA 0.068 4.388 4.320 -0.000 0.000 0.218 349 A C 2.548 180.168 177.584 0.060 0.000 1.175 349 A CA 1.564 53.636 52.037 0.058 0.000 0.628 349 A CB -1.022 18.011 19.000 0.055 0.000 0.814 349 A HN 0.956 nan 8.150 nan 0.000 0.444 350 A N -0.532 122.318 122.820 0.051 0.000 1.877 350 A HA -0.024 4.296 4.320 -0.000 0.000 0.216 350 A C 2.233 179.851 177.584 0.056 0.000 1.186 350 A CA 1.863 53.932 52.037 0.053 0.000 0.620 350 A CB -0.953 18.073 19.000 0.043 0.000 0.822 350 A HN 0.399 nan 8.150 nan 0.000 0.443 351 V N -0.227 119.704 119.914 0.028 0.000 2.343 351 V HA -0.224 3.896 4.120 -0.000 0.000 0.247 351 V C 3.042 179.145 176.094 0.015 0.000 1.051 351 V CA 1.920 64.224 62.300 0.006 0.000 1.036 351 V CB -1.202 30.565 31.823 -0.094 0.000 0.654 351 V HN 0.620 nan 8.190 nan 0.000 0.451 352 A N -0.293 122.527 122.820 -0.001 0.000 1.898 352 A HA -0.168 4.152 4.320 -0.000 0.000 0.216 352 A C 2.474 180.155 177.584 0.161 0.000 1.181 352 A CA 1.982 54.048 52.037 0.048 0.000 0.620 352 A CB -0.768 18.258 19.000 0.043 0.000 0.819 352 A HN 0.384 nan 8.150 nan 0.000 0.442 353 V N 0.251 120.253 119.914 0.146 0.000 2.343 353 V HA -0.258 3.862 4.120 -0.000 0.000 0.247 353 V C 2.120 178.269 176.094 0.090 0.000 1.051 353 V CA 2.816 65.203 62.300 0.144 0.000 1.036 353 V CB -0.639 31.256 31.823 0.120 0.000 0.654 353 V HN 0.710 nan 8.190 nan 0.000 0.451 354 E N -0.765 119.506 120.200 0.119 0.000 2.077 354 E HA -0.197 4.153 4.350 -0.000 0.000 0.193 354 E C 2.048 178.741 176.600 0.156 0.000 0.989 354 E CA 1.588 58.055 56.400 0.112 0.000 0.800 354 E CB -0.290 29.488 29.700 0.130 0.000 0.746 354 E HN 0.665 nan 8.360 nan 0.000 0.452 355 F N 1.250 121.208 119.950 0.014 0.000 2.126 355 F HA -0.230 4.297 4.527 -0.000 0.000 0.299 355 F C 2.353 178.175 175.800 0.037 0.000 1.096 355 F CA 1.378 59.387 58.000 0.014 0.000 1.255 355 F CB -0.474 38.520 39.000 -0.010 0.000 0.997 355 F HN -0.025 nan 8.300 nan 0.000 0.479 356 A N -0.577 122.368 122.820 0.208 0.000 1.933 356 A HA -0.198 4.122 4.320 -0.000 0.000 0.218 356 A C 2.336 179.947 177.584 0.044 0.000 1.175 356 A CA 1.695 53.816 52.037 0.139 0.000 0.628 356 A CB -0.680 18.392 19.000 0.120 0.000 0.814 356 A HN 0.355 nan 8.150 nan 0.000 0.444 357 R N -1.071 119.409 120.500 -0.033 0.000 2.062 357 R HA -0.081 4.259 4.340 -0.000 0.000 0.231 357 R C 2.111 178.409 176.300 -0.005 0.000 1.136 357 R CA 1.503 57.569 56.100 -0.057 0.000 0.948 357 R CB -0.437 29.825 30.300 -0.064 0.000 0.845 357 R HN 0.441 nan 8.270 nan 0.000 0.430 358 L N 0.058 121.289 121.223 0.014 0.000 2.012 358 L HA -0.237 4.103 4.340 -0.000 0.000 0.210 358 L C 2.043 178.940 176.870 0.045 0.000 1.073 358 L CA 1.847 56.705 54.840 0.029 0.000 0.748 358 L CB -0.808 41.218 42.059 -0.054 0.000 0.891 358 L HN 0.249 nan 8.230 nan 0.000 0.431 359 Y N -0.028 120.194 120.300 -0.129 0.000 2.274 359 Y HA -0.152 4.398 4.550 -0.000 0.000 0.290 359 Y C 2.271 178.139 175.900 -0.053 0.000 1.145 359 Y CA 1.302 59.334 58.100 -0.113 0.000 1.203 359 Y CB -0.528 37.861 38.460 -0.118 0.000 0.984 359 Y HN 0.281 nan 8.280 nan 0.000 0.533 360 A N -0.948 121.852 122.820 -0.034 0.000 1.897 360 A HA -0.096 4.224 4.320 -0.000 0.000 0.215 360 A C 2.363 179.859 177.584 -0.146 0.000 1.181 360 A CA 1.734 53.700 52.037 -0.119 0.000 0.620 360 A CB -1.220 17.756 19.000 -0.039 0.000 0.821 360 A HN 0.277 nan 8.150 nan 0.000 0.443 361 V N 0.176 120.020 119.914 -0.117 0.000 2.295 361 V HA -0.275 3.845 4.120 -0.000 0.000 0.246 361 V C 2.588 178.594 176.094 -0.148 0.000 1.049 361 V CA 2.490 64.684 62.300 -0.177 0.000 1.024 361 V CB -0.715 30.958 31.823 -0.251 0.000 0.648 361 V HN 0.805 nan 8.190 nan 0.000 0.447 362 E N 0.012 120.169 120.200 -0.071 0.000 2.097 362 E HA -0.267 4.082 4.350 -0.000 0.000 0.196 362 E C 1.973 178.537 176.600 -0.059 0.000 1.000 362 E CA 1.661 58.050 56.400 -0.018 0.000 0.804 362 E CB -0.278 29.410 29.700 -0.020 0.000 0.740 362 E HN 0.362 nan 8.360 nan 0.000 0.454 363 L N 1.004 122.093 121.223 -0.223 0.000 2.027 363 L HA -0.094 4.246 4.340 -0.000 0.000 0.206 363 L C 2.393 179.241 176.870 -0.037 0.000 1.074 363 L CA 2.150 56.868 54.840 -0.203 0.000 0.745 363 L CB -0.771 41.067 42.059 -0.369 0.000 0.898 363 L HN 0.298 nan 8.230 nan 0.000 0.433 364 E N -1.888 118.285 120.200 -0.045 0.000 2.152 364 E HA -0.261 4.089 4.350 -0.000 0.000 0.192 364 E C 2.142 178.761 176.600 0.031 0.000 0.983 364 E CA 0.784 57.177 56.400 -0.012 0.000 0.818 364 E CB 0.024 29.695 29.700 -0.048 0.000 0.758 364 E HN 0.605 nan 8.360 nan 0.000 0.467 365 H N -0.961 118.059 119.070 -0.084 0.000 2.321 365 H HA -0.193 4.363 4.556 -0.000 0.000 0.300 365 H C 1.810 177.141 175.328 0.005 0.000 1.087 365 H CA 2.145 58.145 56.048 -0.080 0.000 1.319 365 H CB -0.258 29.450 29.762 -0.090 0.000 1.379 365 H HN 0.276 nan 8.280 nan 0.000 0.501 366 Y N 0.948 121.294 120.300 0.076 0.000 2.274 366 Y HA -0.165 4.385 4.550 -0.000 0.000 0.290 366 Y C 2.571 178.444 175.900 -0.045 0.000 1.145 366 Y CA 1.831 59.936 58.100 0.008 0.000 1.203 366 Y CB -0.034 38.436 38.460 0.017 0.000 0.984 366 Y HN 0.410 nan 8.280 nan 0.000 0.533 367 E N 0.141 120.430 120.200 0.149 0.000 2.106 367 E HA -0.197 4.153 4.350 -0.000 0.000 0.192 367 E C 1.948 178.507 176.600 -0.069 0.000 0.984 367 E CA 1.136 57.574 56.400 0.064 0.000 0.806 367 E CB 0.000 29.745 29.700 0.074 0.000 0.750 367 E HN 0.472 nan 8.360 nan 0.000 0.458 368 K N 0.099 120.436 120.400 -0.106 0.000 2.103 368 K HA -0.056 4.264 4.320 -0.000 0.000 0.204 368 K C 2.218 178.691 176.600 -0.212 0.000 1.052 368 K CA 0.807 57.006 56.287 -0.147 0.000 0.945 368 K CB 0.038 32.443 32.500 -0.160 0.000 0.722 368 K HN 0.206 nan 8.250 nan 0.000 0.443 369 L N 0.771 121.814 121.223 -0.300 0.000 2.109 369 L HA -0.102 4.238 4.340 -0.000 0.000 0.207 369 L C 1.618 178.304 176.870 -0.307 0.000 1.086 369 L CA 0.924 55.571 54.840 -0.321 0.000 0.760 369 L CB -0.020 41.811 42.059 -0.381 0.000 0.910 369 L HN 0.099 nan 8.230 nan 0.000 0.437 370 E N -0.252 119.713 120.200 -0.392 0.000 2.498 370 E HA 0.129 4.479 4.350 -0.000 0.000 0.203 370 E C 1.426 177.910 176.600 -0.193 0.000 1.013 370 E CA 0.634 56.819 56.400 -0.357 0.000 0.927 370 E CB 0.720 30.033 29.700 -0.644 0.000 1.012 370 E HN 0.385 nan 8.360 nan 0.000 0.482 371 G N 1.408 110.122 108.800 -0.143 0.000 2.180 371 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.263 371 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.263 371 G C 0.231 175.120 174.900 -0.019 0.000 0.989 371 G CA 0.919 45.977 45.100 -0.070 0.000 0.692 371 G HN 0.304 nan 8.290 nan 0.000 0.526 372 V N 0.845 120.763 119.914 0.008 0.000 2.969 372 V HA 0.726 4.846 4.120 -0.000 0.000 0.304 372 V C -2.256 173.945 176.094 0.178 0.000 1.192 372 V CA -1.482 60.867 62.300 0.083 0.000 0.962 372 V CB 2.721 34.592 31.823 0.080 0.000 1.045 372 V HN 0.083 nan 8.190 nan 0.000 0.428 373 P HA 0.201 nan 4.420 nan 0.000 0.272 373 P C -0.698 176.705 177.300 0.172 0.000 1.230 373 P CA -0.360 62.848 63.100 0.180 0.000 0.788 373 P CB 0.779 32.561 31.700 0.136 0.000 0.949 374 L N 1.900 123.146 121.223 0.039 0.000 2.467 374 L HA 0.151 4.491 4.340 -0.000 0.000 0.270 374 L C 1.384 178.244 176.870 -0.017 0.000 1.205 374 L CA 0.502 55.254 54.840 -0.147 0.000 0.828 374 L CB -0.307 41.544 42.059 -0.347 0.000 1.101 374 L HN 0.562 nan 8.230 nan 0.000 0.479 375 T N -0.403 114.138 114.554 -0.021 0.000 2.813 375 T HA 0.057 4.407 4.350 -0.000 0.000 0.297 375 T C 1.218 175.937 174.700 0.032 0.000 1.036 375 T CA -0.167 61.979 62.100 0.076 0.000 1.044 375 T CB 0.204 69.096 68.868 0.040 0.000 0.993 375 T HN 0.388 nan 8.240 nan 0.000 0.535 376 F N 1.877 121.832 119.950 0.008 0.000 2.069 376 F HA -0.017 4.510 4.527 -0.000 0.000 0.298 376 F C 2.689 178.451 175.800 -0.065 0.000 1.113 376 F CA 1.963 59.950 58.000 -0.022 0.000 1.214 376 F CB -1.165 37.817 39.000 -0.030 0.000 0.978 376 F HN 0.767 nan 8.300 nan 0.000 0.474 377 A N 0.010 122.759 122.820 -0.119 0.000 1.986 377 A HA -0.150 4.170 4.320 -0.000 0.000 0.220 377 A C 2.458 179.854 177.584 -0.312 0.000 1.171 377 A CA 1.870 53.758 52.037 -0.247 0.000 0.640 377 A CB -1.804 17.129 19.000 -0.112 0.000 0.811 377 A HN 0.544 nan 8.150 nan 0.000 0.451 378 G N -0.645 108.013 108.800 -0.236 0.000 2.430 378 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.216 378 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.216 378 G C 1.620 176.360 174.900 -0.267 0.000 1.146 378 G CA 0.833 45.788 45.100 -0.241 0.000 0.793 378 G HN 0.589 nan 8.290 nan 0.000 0.537 379 K N 0.019 120.241 120.400 -0.297 0.000 2.097 379 K HA 0.052 4.372 4.320 -0.000 0.000 0.206 379 K C 2.333 178.835 176.600 -0.164 0.000 1.049 379 K CA 0.782 56.938 56.287 -0.217 0.000 0.933 379 K CB -0.204 32.157 32.500 -0.232 0.000 0.717 379 K HN 0.312 nan 8.250 nan 0.000 0.442 380 I N 1.548 121.883 120.570 -0.392 0.000 2.226 380 I HA -0.280 3.890 4.170 -0.000 0.000 0.245 380 I C 2.318 178.274 176.117 -0.268 0.000 1.100 380 I CA 0.904 62.006 61.300 -0.331 0.000 1.374 380 I CB -0.309 37.316 38.000 -0.625 0.000 1.057 380 I HN 0.231 nan 8.210 nan 0.000 0.413 381 N N 0.895 119.388 118.700 -0.345 0.000 2.120 381 N HA -0.206 4.534 4.740 -0.000 0.000 0.188 381 N C 1.988 177.440 175.510 -0.097 0.000 1.024 381 N CA 1.296 54.207 53.050 -0.231 0.000 0.852 381 N CB -0.110 38.257 38.487 -0.201 0.000 1.003 381 N HN 0.176 nan 8.380 nan 0.000 0.424 382 R N 0.666 121.117 120.500 -0.080 0.000 2.081 382 R HA -0.033 4.307 4.340 -0.000 0.000 0.235 382 R C 2.126 178.422 176.300 -0.007 0.000 1.131 382 R CA 0.796 56.885 56.100 -0.018 0.000 0.960 382 R CB -0.744 29.558 30.300 0.003 0.000 0.856 382 R HN 0.162 nan 8.270 nan 0.000 0.436 383 L N 0.148 121.347 121.223 -0.040 0.000 2.083 383 L HA 0.041 4.380 4.340 -0.000 0.000 0.209 383 L C 2.052 178.701 176.870 -0.368 0.000 1.083 383 L CA 2.144 56.778 54.840 -0.344 0.000 0.752 383 L CB -0.939 40.691 42.059 -0.715 0.000 0.899 383 L HN 0.266 nan 8.230 nan 0.000 0.433 384 A N -0.393 122.325 122.820 -0.170 0.000 1.902 384 A HA -0.194 4.126 4.320 -0.000 0.000 0.217 384 A C 2.286 179.903 177.584 0.055 0.000 1.181 384 A CA 2.078 54.158 52.037 0.073 0.000 0.623 384 A CB -0.843 18.386 19.000 0.381 0.000 0.818 384 A HN 0.494 nan 8.150 nan 0.000 0.443 385 I N -0.807 119.777 120.570 0.022 0.000 2.226 385 I HA -0.304 3.866 4.170 -0.000 0.000 0.245 385 I C 2.719 178.839 176.117 0.004 0.000 1.100 385 I CA 1.478 62.793 61.300 0.025 0.000 1.374 385 I CB -0.241 37.765 38.000 0.011 0.000 1.057 385 I HN 0.353 nan 8.210 nan 0.000 0.413 386 M N -0.521 119.050 119.600 -0.047 0.000 2.117 386 M HA -0.188 4.292 4.480 -0.000 0.000 0.262 386 M C 2.372 178.735 176.300 0.104 0.000 1.065 386 M CA 1.500 56.759 55.300 -0.068 0.000 1.114 386 M CB -0.342 32.088 32.600 -0.283 0.000 1.361 386 M HN 0.087 nan 8.290 nan 0.000 0.408 387 V N 0.114 120.090 119.914 0.103 0.000 2.358 387 V HA -0.262 3.858 4.120 -0.000 0.000 0.246 387 V C 2.408 178.566 176.094 0.107 0.000 1.047 387 V CA 1.824 64.211 62.300 0.145 0.000 1.035 387 V CB -0.775 31.068 31.823 0.032 0.000 0.658 387 V HN 0.468 nan 8.190 nan 0.000 0.452 388 R N 0.242 120.797 120.500 0.091 0.000 2.096 388 R HA -0.132 4.208 4.340 -0.000 0.000 0.235 388 R C 2.300 178.638 176.300 0.062 0.000 1.127 388 R CA 1.678 57.825 56.100 0.080 0.000 0.968 388 R CB -0.681 29.669 30.300 0.084 0.000 0.861 388 R HN 0.541 nan 8.270 nan 0.000 0.440 389 G N 0.253 109.090 108.800 0.061 0.000 2.432 389 G HA2 -0.302 3.657 3.960 -0.000 0.000 0.219 389 G HA3 -0.302 3.657 3.960 -0.000 0.000 0.219 389 G C 1.209 176.143 174.900 0.057 0.000 1.135 389 G CA 0.803 45.932 45.100 0.048 0.000 0.767 389 G HN 0.392 nan 8.290 nan 0.000 0.550 390 N N -0.110 118.642 118.700 0.087 0.000 2.398 390 N HA 0.048 4.788 4.740 -0.000 0.000 0.188 390 N C 1.824 177.352 175.510 0.031 0.000 1.122 390 N CA -0.064 53.031 53.050 0.075 0.000 0.866 390 N CB -0.085 38.474 38.487 0.119 0.000 0.970 390 N HN 0.183 nan 8.380 nan 0.000 0.462 391 L N 0.379 121.620 121.223 0.030 0.000 2.046 391 L HA 0.038 4.378 4.340 -0.000 0.000 0.208 391 L C 2.018 178.891 176.870 0.006 0.000 1.077 391 L CA 1.917 56.766 54.840 0.015 0.000 0.747 391 L CB -1.184 40.888 42.059 0.022 0.000 0.896 391 L HN 0.183 nan 8.230 nan 0.000 0.432 392 A N -0.324 122.501 122.820 0.009 0.000 1.883 392 A HA -0.118 4.202 4.320 -0.000 0.000 0.217 392 A C 2.421 180.003 177.584 -0.003 0.000 1.186 392 A CA 1.989 54.027 52.037 0.003 0.000 0.624 392 A CB -1.229 17.774 19.000 0.004 0.000 0.822 392 A HN 0.594 nan 8.150 nan 0.000 0.444 393 A N -0.671 122.149 122.820 -0.000 0.000 2.066 393 A HA 0.318 4.638 4.320 -0.000 0.000 0.218 393 A C 2.310 179.881 177.584 -0.021 0.000 1.157 393 A CA 1.579 53.612 52.037 -0.007 0.000 0.670 393 A CB -0.660 18.341 19.000 0.003 0.000 0.804 393 A HN 0.980 nan 8.150 nan 0.000 0.453 394 A N -0.921 121.884 122.820 -0.025 0.000 2.016 394 A HA 0.037 4.357 4.320 -0.000 0.000 0.217 394 A C 1.986 179.549 177.584 -0.036 0.000 1.162 394 A CA 1.345 53.358 52.037 -0.040 0.000 0.662 394 A CB -0.356 18.620 19.000 -0.039 0.000 0.812 394 A HN 0.399 nan 8.150 nan 0.000 0.450 395 M N -0.393 119.192 119.600 -0.025 0.000 2.476 395 M HA -0.042 4.438 4.480 -0.000 0.000 0.262 395 M C 1.224 177.508 176.300 -0.026 0.000 1.079 395 M CA 1.059 56.345 55.300 -0.023 0.000 1.104 395 M CB -0.901 31.690 32.600 -0.015 0.000 1.409 395 M HN 0.514 nan 8.290 nan 0.000 0.467 396 Q N -0.792 118.992 119.800 -0.027 0.000 2.198 396 Q HA 0.318 4.658 4.340 -0.000 0.000 0.209 396 Q C 1.081 177.058 176.000 -0.038 0.000 0.848 396 Q CA 0.342 56.129 55.803 -0.028 0.000 0.974 396 Q CB 0.728 29.454 28.738 -0.019 0.000 1.115 396 Q HN 0.656 nan 8.270 nan 0.000 0.494 397 G N 0.871 109.640 108.800 -0.051 0.000 2.259 397 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.217 397 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.217 397 G C 0.333 175.191 174.900 -0.071 0.000 1.001 397 G CA -0.502 44.554 45.100 -0.072 0.000 0.627 397 G HN 0.290 nan 8.290 nan 0.000 0.501 398 L N 1.880 123.072 121.223 -0.053 0.000 2.727 398 L HA 0.484 4.824 4.340 -0.000 0.000 0.237 398 L C 0.708 177.529 176.870 -0.081 0.000 1.370 398 L CA -0.505 54.303 54.840 -0.053 0.000 1.248 398 L CB 0.083 42.124 42.059 -0.031 0.000 1.556 398 L HN 0.329 nan 8.230 nan 0.000 0.420 399 L N 1.513 122.682 121.223 -0.090 0.000 2.331 399 L HA 0.625 4.965 4.340 -0.000 0.000 0.278 399 L C 0.138 176.920 176.870 -0.147 0.000 1.106 399 L CA 0.123 54.899 54.840 -0.107 0.000 0.824 399 L CB 1.083 43.093 42.059 -0.082 0.000 1.142 399 L HN 0.231 nan 8.230 nan 0.000 0.443 400 A N 5.883 128.567 122.820 -0.226 0.000 2.410 400 A HA 0.615 4.934 4.320 -0.000 0.000 0.289 400 A C -1.443 175.995 177.584 -0.243 0.000 1.200 400 A CA -0.419 51.425 52.037 -0.321 0.000 0.751 400 A CB 0.684 19.247 19.000 -0.727 0.000 1.161 400 A HN 0.623 nan 8.150 nan 0.000 0.459 401 L N 5.611 126.763 121.223 -0.118 0.000 2.283 401 L HA 0.506 4.845 4.340 -0.000 0.000 0.281 401 L C -2.158 174.716 176.870 0.007 0.000 1.033 401 L CA -1.576 53.245 54.840 -0.032 0.000 0.848 401 L CB 1.536 43.599 42.059 0.005 0.000 1.226 401 L HN 0.474 nan 8.230 nan 0.000 0.429 402 P HA 0.293 nan 4.420 nan 0.000 0.282 402 P C -1.421 176.011 177.300 0.221 0.000 1.259 402 P CA -0.698 62.446 63.100 0.073 0.000 0.826 402 P CB 2.193 33.869 31.700 -0.040 0.000 1.064 403 L N 2.327 123.662 121.223 0.187 0.000 2.385 403 L HA 0.553 4.893 4.340 -0.000 0.000 0.273 403 L C -1.244 175.760 176.870 0.224 0.000 0.990 403 L CA -0.918 54.054 54.840 0.219 0.000 0.821 403 L CB 1.493 43.640 42.059 0.148 0.000 1.279 403 L HN 0.215 nan 8.230 nan 0.000 0.412 404 L N 4.806 126.201 121.223 0.286 0.000 2.341 404 L HA 0.949 5.289 4.340 -0.000 0.000 0.278 404 L C -0.846 176.189 176.870 0.274 0.000 1.005 404 L CA -0.107 54.901 54.840 0.279 0.000 0.818 404 L CB 1.677 43.943 42.059 0.344 0.000 1.259 404 L HN 0.756 nan 8.230 nan 0.000 0.418 405 A N 3.246 126.222 122.820 0.260 0.000 2.356 405 A HA 0.940 5.259 4.320 -0.000 0.000 0.310 405 A C -0.387 177.358 177.584 0.269 0.000 1.075 405 A CA 0.108 52.282 52.037 0.229 0.000 0.746 405 A CB 1.319 20.422 19.000 0.172 0.000 1.221 405 A HN 0.982 nan 8.150 nan 0.000 0.443 406 G N -0.248 108.680 108.800 0.214 0.000 2.704 406 G HA2 0.529 4.488 3.960 -0.000 0.000 0.293 406 G HA3 0.529 4.488 3.960 -0.000 0.000 0.293 406 G C -2.003 172.889 174.900 -0.012 0.000 1.421 406 G CA -0.448 44.766 45.100 0.190 0.000 0.870 406 G HN 0.914 nan 8.290 nan 0.000 0.492 407 Y N 1.098 121.366 120.300 -0.052 0.000 2.335 407 Y HA 0.588 5.138 4.550 -0.000 0.000 0.338 407 Y C -1.014 174.748 175.900 -0.230 0.000 0.977 407 Y CA -1.115 56.913 58.100 -0.121 0.000 1.114 407 Y CB 2.203 40.697 38.460 0.056 0.000 1.182 407 Y HN 0.459 nan 8.280 nan 0.000 0.463 408 D N 6.394 126.306 120.400 -0.813 0.000 2.373 408 D HA 0.187 4.827 4.640 -0.000 0.000 0.227 408 D C 1.134 176.965 176.300 -0.782 0.000 1.091 408 D CA -0.369 53.227 54.000 -0.674 0.000 0.840 408 D CB 0.658 41.134 40.800 -0.540 0.000 1.060 408 D HN 0.639 nan 8.370 nan 0.000 0.502 409 I N 1.358 121.485 120.570 -0.738 0.000 2.286 409 I HA -0.194 3.976 4.170 -0.000 0.000 0.248 409 I C 1.263 177.151 176.117 -0.382 0.000 1.115 409 I CA 0.952 61.894 61.300 -0.596 0.000 1.392 409 I CB -0.665 36.963 38.000 -0.620 0.000 1.065 409 I HN 0.414 nan 8.210 nan 0.000 0.418 410 H N 1.943 120.890 119.070 -0.205 0.000 2.489 410 H HA 0.230 4.786 4.556 -0.000 0.000 0.293 410 H C 1.493 176.745 175.328 -0.127 0.000 1.066 410 H CA 0.181 56.154 56.048 -0.126 0.000 1.305 410 H CB -0.148 29.567 29.762 -0.077 0.000 1.386 410 H HN 0.480 nan 8.280 nan 0.000 0.551 411 A N 0.896 123.656 122.820 -0.100 0.000 2.483 411 A HA 0.052 4.372 4.320 -0.000 0.000 0.238 411 A C 1.653 179.179 177.584 -0.096 0.000 1.070 411 A CA 0.269 52.239 52.037 -0.112 0.000 0.770 411 A CB 0.209 19.090 19.000 -0.199 0.000 1.008 411 A HN 0.505 nan 8.150 nan 0.000 0.497 412 S N 1.245 116.911 115.700 -0.057 0.000 2.368 412 S HA -0.100 4.370 4.470 -0.000 0.000 0.225 412 S C 0.086 174.663 174.600 -0.039 0.000 1.030 412 S CA 1.454 59.632 58.200 -0.037 0.000 0.999 412 S CB -0.504 62.684 63.200 -0.021 0.000 0.844 412 S HN 0.730 nan 8.310 nan 0.000 0.459 413 D N 2.515 122.886 120.400 -0.050 0.000 2.256 413 D HA 0.420 5.060 4.640 -0.000 0.000 0.240 413 D C -1.996 174.282 176.300 -0.037 0.000 1.062 413 D CA -2.113 51.869 54.000 -0.030 0.000 0.832 413 D CB 1.569 42.360 40.800 -0.016 0.000 1.135 413 D HN -0.026 nan 8.370 nan 0.000 0.484 414 P HA -0.156 nan 4.420 nan 0.000 0.217 414 P C 1.313 178.688 177.300 0.125 0.000 1.150 414 P CA 1.035 64.193 63.100 0.098 0.000 0.832 414 P CB 0.380 32.153 31.700 0.123 0.000 0.787 415 Q N -0.096 119.744 119.800 0.068 0.000 2.124 415 Q HA -0.086 4.254 4.340 -0.000 0.000 0.202 415 Q C 1.939 177.956 176.000 0.029 0.000 0.977 415 Q CA 1.916 57.753 55.803 0.056 0.000 0.850 415 Q CB -1.173 27.591 28.738 0.044 0.000 0.901 415 Q HN 0.378 nan 8.270 nan 0.000 0.429 416 S N -0.748 114.952 115.700 0.001 0.000 2.605 416 S HA 0.368 4.838 4.470 -0.000 0.000 0.217 416 S C 1.736 176.282 174.600 -0.090 0.000 0.958 416 S CA 0.298 58.480 58.200 -0.029 0.000 0.919 416 S CB 0.298 63.482 63.200 -0.027 0.000 0.780 416 S HN 0.295 nan 8.310 nan 0.000 0.507 417 A N 2.011 124.762 122.820 -0.115 0.000 1.933 417 A HA 0.323 4.643 4.320 -0.000 0.000 0.218 417 A C 1.566 178.955 177.584 -0.324 0.000 1.175 417 A CA 0.898 52.717 52.037 -0.363 0.000 0.628 417 A CB -1.414 17.116 19.000 -0.783 0.000 0.814 417 A HN 0.680 nan 8.150 nan 0.000 0.444 418 G N -0.133 108.622 108.800 -0.074 0.000 2.432 418 G HA2 0.428 4.388 3.960 -0.000 0.000 0.239 418 G HA3 0.428 4.388 3.960 -0.000 0.000 0.239 418 G C -0.069 174.745 174.900 -0.144 0.000 1.291 418 G CA -0.405 44.661 45.100 -0.056 0.000 0.863 418 G HN 0.369 nan 8.290 nan 0.000 0.560 419 R N 1.011 121.410 120.500 -0.169 0.000 2.686 419 R HA 0.488 4.828 4.340 -0.000 0.000 0.283 419 R C -1.008 175.305 176.300 0.022 0.000 0.978 419 R CA -0.748 55.261 56.100 -0.152 0.000 0.897 419 R CB 2.345 32.353 30.300 -0.488 0.000 1.192 419 R HN 0.460 nan 8.270 nan 0.000 0.457 420 I N 1.921 122.531 120.570 0.067 0.000 2.499 420 I HA 0.417 4.586 4.170 -0.000 0.000 0.288 420 I C -0.675 175.512 176.117 0.117 0.000 1.048 420 I CA -1.045 60.317 61.300 0.103 0.000 1.062 420 I CB 2.447 40.479 38.000 0.053 0.000 1.238 420 I HN 0.104 nan 8.210 nan 0.000 0.426 421 V N 4.455 124.458 119.914 0.148 0.000 2.638 421 V HA 0.513 4.632 4.120 -0.000 0.000 0.306 421 V C -0.205 175.871 176.094 -0.029 0.000 1.052 421 V CA -0.534 61.802 62.300 0.061 0.000 0.885 421 V CB 2.108 33.995 31.823 0.106 0.000 0.999 421 V HN 0.855 nan 8.190 nan 0.000 0.424 422 S N 3.514 119.103 115.700 -0.185 0.000 2.621 422 S HA 0.892 5.362 4.470 -0.000 0.000 0.302 422 S C -1.107 173.239 174.600 -0.423 0.000 1.093 422 S CA -0.651 57.472 58.200 -0.128 0.000 1.017 422 S CB 1.831 65.001 63.200 -0.050 0.000 1.077 422 S HN 0.342 nan 8.310 nan 0.000 0.517 423 F N 1.034 121.027 119.950 0.073 0.000 2.540 423 F HA 0.435 4.962 4.527 -0.000 0.000 0.317 423 F C 0.182 176.002 175.800 0.034 0.000 1.104 423 F CA -0.791 57.256 58.000 0.079 0.000 0.913 423 F CB 1.724 40.774 39.000 0.083 0.000 1.170 423 F HN 0.759 nan 8.300 nan 0.000 0.450 424 D N 1.302 121.790 120.400 0.146 0.000 2.423 424 D HA 0.416 5.056 4.640 -0.000 0.000 0.255 424 D C 0.909 177.273 176.300 0.106 0.000 1.174 424 D CA -0.520 53.530 54.000 0.082 0.000 1.008 424 D CB 0.898 41.710 40.800 0.020 0.000 1.101 424 D HN 0.527 nan 8.370 nan 0.000 0.516 425 A N -0.117 122.737 122.820 0.056 0.000 2.125 425 A HA 0.151 4.471 4.320 -0.000 0.000 0.219 425 A C 1.919 179.535 177.584 0.054 0.000 1.156 425 A CA 1.502 53.565 52.037 0.043 0.000 0.671 425 A CB -0.999 18.009 19.000 0.012 0.000 0.794 425 A HN 0.676 nan 8.150 nan 0.000 0.459 426 A N -2.131 120.725 122.820 0.060 0.000 2.275 426 A HA 0.452 4.771 4.320 -0.000 0.000 0.212 426 A C 1.682 179.327 177.584 0.102 0.000 1.201 426 A CA 1.056 53.129 52.037 0.061 0.000 0.843 426 A CB -0.640 18.382 19.000 0.037 0.000 0.873 426 A HN 1.731 nan 8.150 nan 0.000 0.492 427 G N -1.471 107.425 108.800 0.161 0.000 2.194 427 G HA2 -0.063 3.897 3.960 -0.000 0.000 0.236 427 G HA3 -0.063 3.897 3.960 -0.000 0.000 0.236 427 G C 0.818 175.923 174.900 0.341 0.000 0.987 427 G CA 0.121 45.380 45.100 0.265 0.000 0.635 427 G HN 1.479 nan 8.290 nan 0.000 0.520 428 G N 0.748 109.647 108.800 0.165 0.000 2.353 428 G HA2 0.412 4.372 3.960 -0.000 0.000 0.239 428 G HA3 0.412 4.372 3.960 -0.000 0.000 0.239 428 G C 0.569 175.472 174.900 0.005 0.000 1.295 428 G CA 0.603 45.709 45.100 0.012 0.000 0.884 428 G HN 1.075 nan 8.290 nan 0.000 0.537 429 W N 1.664 122.890 121.300 -0.123 0.000 2.781 429 W HA 0.686 5.346 4.660 -0.000 0.000 0.345 429 W C -0.982 175.358 176.519 -0.299 0.000 1.085 429 W CA -1.688 55.394 57.345 -0.438 0.000 1.198 429 W CB 1.426 30.564 29.460 -0.537 0.000 1.423 429 W HN 0.480 nan 8.180 nan 0.000 0.532 430 N N 1.000 119.565 118.700 -0.225 0.000 2.287 430 N HA 0.499 5.239 4.740 -0.000 0.000 0.289 430 N C -2.047 173.461 175.510 -0.004 0.000 1.066 430 N CA -0.525 52.413 53.050 -0.187 0.000 0.841 430 N CB 2.190 40.551 38.487 -0.210 0.000 1.599 430 N HN 0.459 nan 8.380 nan 0.000 0.476 431 I N 1.790 122.405 120.570 0.075 0.000 2.359 431 I HA 0.256 4.426 4.170 -0.000 0.000 0.294 431 I C 0.069 176.192 176.117 0.010 0.000 0.987 431 I CA -0.793 60.570 61.300 0.105 0.000 1.225 431 I CB 1.329 39.446 38.000 0.196 0.000 1.366 431 I HN 0.358 nan 8.210 nan 0.000 0.466 432 E N 6.785 126.975 120.200 -0.016 0.000 2.265 432 E HA 0.036 4.386 4.350 -0.000 0.000 0.272 432 E C 0.319 176.878 176.600 -0.068 0.000 1.067 432 E CA 0.102 56.457 56.400 -0.074 0.000 0.900 432 E CB 0.662 30.297 29.700 -0.109 0.000 1.017 432 E HN 0.472 nan 8.360 nan 0.000 0.431 433 E N 2.302 122.455 120.200 -0.078 0.000 2.474 433 E HA -0.012 4.338 4.350 -0.000 0.000 0.195 433 E C 0.678 177.228 176.600 -0.084 0.000 1.039 433 E CA -0.033 56.335 56.400 -0.054 0.000 0.881 433 E CB 0.507 30.184 29.700 -0.038 0.000 0.970 433 E HN 0.376 nan 8.360 nan 0.000 0.486 434 E N 0.575 120.670 120.200 -0.176 0.000 2.107 434 E HA -0.063 4.287 4.350 -0.000 0.000 0.191 434 E C 1.448 177.839 176.600 -0.348 0.000 0.982 434 E CA 1.280 57.501 56.400 -0.299 0.000 0.809 434 E CB 0.221 29.605 29.700 -0.527 0.000 0.756 434 E HN 0.460 nan 8.360 nan 0.000 0.459 435 G N -0.066 108.550 108.800 -0.307 0.000 2.253 435 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.209 435 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.209 435 G C 0.011 174.741 174.900 -0.284 0.000 0.997 435 G CA 0.202 45.166 45.100 -0.226 0.000 0.640 435 G HN 0.275 nan 8.290 nan 0.000 0.496 436 Y N -1.541 118.568 120.300 -0.318 0.000 2.656 436 Y HA 0.868 5.418 4.550 -0.000 0.000 0.334 436 Y C -0.755 175.076 175.900 -0.115 0.000 1.179 436 Y CA -1.125 56.848 58.100 -0.213 0.000 1.050 436 Y CB 1.066 39.346 38.460 -0.299 0.000 1.308 436 Y HN 0.484 nan 8.280 nan 0.000 0.456 437 Q N 1.512 121.346 119.800 0.058 0.000 2.633 437 Q HA 0.878 5.218 4.340 -0.000 0.000 0.289 437 Q C -2.090 173.969 176.000 0.099 0.000 0.940 437 Q CA -0.084 55.733 55.803 0.023 0.000 0.785 437 Q CB 2.413 31.136 28.738 -0.026 0.000 1.467 437 Q HN 1.458 nan 8.270 nan 0.000 0.401 438 A N 0.472 123.337 122.820 0.075 0.000 2.606 438 A HA 0.892 5.212 4.320 -0.000 0.000 0.293 438 A C -1.391 176.225 177.584 0.053 0.000 1.082 438 A CA -0.002 52.081 52.037 0.078 0.000 0.685 438 A CB 1.282 20.335 19.000 0.088 0.000 1.284 438 A HN 1.432 nan 8.150 nan 0.000 0.408 439 V N -1.986 117.961 119.914 0.055 0.000 3.147 439 V HA 1.027 5.147 4.120 -0.000 0.000 0.306 439 V C 0.132 176.251 176.094 0.042 0.000 1.209 439 V CA 0.037 62.363 62.300 0.043 0.000 1.023 439 V CB 0.963 32.820 31.823 0.056 0.000 1.059 439 V HN 2.946 nan 8.190 nan 0.000 0.435 440 G N 1.867 110.686 108.800 0.031 0.000 2.408 440 G HA2 0.198 4.158 3.960 -0.000 0.000 0.682 440 G HA3 0.198 4.158 3.960 -0.000 0.000 0.682 440 G C 0.469 175.389 174.900 0.033 0.000 1.303 440 G CA 0.334 45.456 45.100 0.037 0.000 0.966 440 G HN 2.266 nan 8.290 nan 0.000 0.560 441 S N -1.237 114.493 115.700 0.050 0.000 2.419 441 S HA 0.144 4.614 4.470 -0.000 0.000 0.233 441 S C 2.032 176.677 174.600 0.075 0.000 1.016 441 S CA 2.003 60.238 58.200 0.058 0.000 0.974 441 S CB 0.041 63.289 63.200 0.080 0.000 0.786 441 S HN 2.117 nan 8.310 nan 0.000 0.492 442 G N 1.130 109.991 108.800 0.101 0.000 3.393 442 G HA2 0.257 4.217 3.960 -0.000 0.000 0.255 442 G HA3 0.257 4.217 3.960 -0.000 0.000 0.255 442 G C 1.167 176.123 174.900 0.094 0.000 1.097 442 G CA 0.304 45.520 45.100 0.194 0.000 0.780 442 G HN 0.613 nan 8.290 nan 0.000 0.540 443 S N 0.211 115.918 115.700 0.012 0.000 2.419 443 S HA -0.095 4.375 4.470 -0.000 0.000 0.235 443 S C 2.141 176.705 174.600 -0.059 0.000 1.019 443 S CA 0.775 58.974 58.200 -0.001 0.000 0.982 443 S CB -0.167 63.032 63.200 -0.001 0.000 0.789 443 S HN 0.120 nan 8.310 nan 0.000 0.490 444 L N 0.208 121.297 121.223 -0.222 0.000 2.072 444 L HA 0.218 4.558 4.340 -0.000 0.000 0.205 444 L C 2.181 178.909 176.870 -0.238 0.000 1.079 444 L CA 1.421 56.085 54.840 -0.295 0.000 0.752 444 L CB -0.964 40.802 42.059 -0.489 0.000 0.906 444 L HN 0.256 nan 8.230 nan 0.000 0.436 445 F N -0.556 119.407 119.950 0.022 0.000 2.102 445 F HA -0.149 4.378 4.527 -0.000 0.000 0.298 445 F C 2.510 178.323 175.800 0.022 0.000 1.105 445 F CA 0.983 58.994 58.000 0.017 0.000 1.239 445 F CB -1.538 37.466 39.000 0.005 0.000 0.991 445 F HN 0.070 nan 8.300 nan 0.000 0.474 446 A N -0.100 122.835 122.820 0.190 0.000 1.908 446 A HA -0.224 4.096 4.320 -0.000 0.000 0.218 446 A C 2.273 179.907 177.584 0.084 0.000 1.181 446 A CA 1.845 53.958 52.037 0.125 0.000 0.627 446 A CB -0.765 18.302 19.000 0.111 0.000 0.818 446 A HN 0.331 nan 8.150 nan 0.000 0.445 447 K N -0.408 120.045 120.400 0.087 0.000 2.097 447 K HA -0.068 4.252 4.320 -0.000 0.000 0.206 447 K C 2.335 178.984 176.600 0.082 0.000 1.049 447 K CA 1.377 57.741 56.287 0.127 0.000 0.933 447 K CB -0.120 32.463 32.500 0.138 0.000 0.717 447 K HN 0.449 nan 8.250 nan 0.000 0.442 448 S N -0.021 115.719 115.700 0.068 0.000 2.387 448 S HA -0.118 4.352 4.470 -0.000 0.000 0.226 448 S C 1.902 176.522 174.600 0.033 0.000 1.026 448 S CA 1.231 59.468 58.200 0.061 0.000 0.972 448 S CB -0.109 63.140 63.200 0.082 0.000 0.814 448 S HN 0.349 nan 8.310 nan 0.000 0.477 449 S N 1.614 117.339 115.700 0.041 0.000 2.348 449 S HA -0.068 4.402 4.470 -0.000 0.000 0.221 449 S C 1.942 176.504 174.600 -0.062 0.000 1.033 449 S CA 1.255 59.467 58.200 0.021 0.000 1.010 449 S CB -0.376 62.858 63.200 0.057 0.000 0.891 449 S HN 0.447 nan 8.310 nan 0.000 0.442 450 M N 1.001 120.502 119.600 -0.166 0.000 2.202 450 M HA -0.092 4.388 4.480 -0.000 0.000 0.262 450 M C 2.334 178.314 176.300 -0.534 0.000 1.063 450 M CA 1.491 56.546 55.300 -0.408 0.000 1.097 450 M CB -0.352 31.805 32.600 -0.739 0.000 1.382 450 M HN 0.346 nan 8.290 nan 0.000 0.413 451 K N 0.359 120.527 120.400 -0.386 0.000 2.211 451 K HA -0.176 4.144 4.320 -0.000 0.000 0.204 451 K C 1.758 178.342 176.600 -0.027 0.000 1.047 451 K CA 1.128 57.330 56.287 -0.140 0.000 0.935 451 K CB 0.225 32.758 32.500 0.055 0.000 0.728 451 K HN 0.137 nan 8.250 nan 0.000 0.452 452 K N 0.299 120.681 120.400 -0.031 0.000 2.168 452 K HA 0.063 4.383 4.320 -0.000 0.000 0.201 452 K C 1.960 178.568 176.600 0.013 0.000 1.049 452 K CA 0.630 56.923 56.287 0.010 0.000 0.974 452 K CB 0.034 32.542 32.500 0.014 0.000 0.792 452 K HN 0.195 nan 8.250 nan 0.000 0.463 453 L N 0.169 121.389 121.223 -0.006 0.000 2.552 453 L HA -0.041 4.299 4.340 -0.000 0.000 0.227 453 L C 2.129 179.026 176.870 0.046 0.000 1.146 453 L CA 0.304 55.149 54.840 0.010 0.000 0.858 453 L CB -0.389 41.671 42.059 0.002 0.000 0.969 453 L HN 0.037 nan 8.230 nan 0.000 0.451 454 Y N 1.695 121.931 120.300 -0.107 0.000 2.181 454 Y HA -0.309 4.241 4.550 -0.000 0.000 0.288 454 Y C 2.933 178.839 175.900 0.009 0.000 1.146 454 Y CA 1.299 59.365 58.100 -0.058 0.000 1.164 454 Y CB -0.384 38.046 38.460 -0.051 0.000 0.982 454 Y HN 0.295 nan 8.280 nan 0.000 0.515 455 S N -0.517 115.156 115.700 -0.045 0.000 2.440 455 S HA -0.275 4.195 4.470 -0.000 0.000 0.238 455 S C 1.608 176.130 174.600 -0.130 0.000 1.010 455 S CA 1.522 59.657 58.200 -0.108 0.000 0.972 455 S CB -0.635 62.553 63.200 -0.019 0.000 0.774 455 S HN 0.680 nan 8.310 nan 0.000 0.501 456 Q N 0.630 120.371 119.800 -0.097 0.000 2.472 456 Q HA 0.193 4.533 4.340 -0.000 0.000 0.208 456 Q C -0.263 175.674 176.000 -0.105 0.000 0.958 456 Q CA 0.145 55.900 55.803 -0.080 0.000 0.932 456 Q CB 0.002 28.712 28.738 -0.046 0.000 1.007 456 Q HN 0.431 nan 8.270 nan 0.000 0.508 457 V N 1.380 121.185 119.914 -0.182 0.000 2.488 457 V HA 0.065 4.185 4.120 -0.000 0.000 0.277 457 V C 0.968 176.984 176.094 -0.131 0.000 1.046 457 V CA 0.635 62.848 62.300 -0.145 0.000 0.986 457 V CB 1.259 32.995 31.823 -0.144 0.000 0.989 457 V HN 0.343 nan 8.190 nan 0.000 0.475 458 T N -0.581 113.930 114.554 -0.072 0.000 3.080 458 T HA 0.310 4.660 4.350 -0.000 0.000 0.280 458 T C -0.129 174.561 174.700 -0.017 0.000 0.926 458 T CA 0.267 62.342 62.100 -0.043 0.000 0.883 458 T CB 0.074 68.914 68.868 -0.046 0.000 1.194 458 T HN 0.784 nan 8.240 nan 0.000 0.541 459 D N -1.270 119.088 120.400 -0.070 0.000 2.725 459 D HA 0.473 5.113 4.640 -0.000 0.000 0.292 459 D C 1.250 177.248 176.300 -0.503 0.000 1.288 459 D CA -0.442 53.458 54.000 -0.168 0.000 0.784 459 D CB 0.330 41.051 40.800 -0.131 0.000 1.308 459 D HN -0.061 nan 8.370 nan 0.000 0.429 460 G N -0.612 107.616 108.800 -0.955 0.000 2.475 460 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.220 460 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.220 460 G C 0.821 175.432 174.900 -0.483 0.000 1.125 460 G CA 1.023 45.395 45.100 -1.214 0.000 0.755 460 G HN 0.567 nan 8.290 nan 0.000 0.565 461 D N 0.410 120.633 120.400 -0.295 0.000 2.162 461 D HA -0.078 4.562 4.640 -0.000 0.000 0.203 461 D C 2.979 179.203 176.300 -0.126 0.000 0.967 461 D CA 1.415 55.315 54.000 -0.167 0.000 0.840 461 D CB -0.015 40.711 40.800 -0.124 0.000 0.972 461 D HN 0.472 nan 8.370 nan 0.000 0.482 462 S N 0.116 115.739 115.700 -0.128 0.000 2.371 462 S HA -0.042 4.428 4.470 -0.000 0.000 0.224 462 S C 2.281 176.848 174.600 -0.056 0.000 1.029 462 S CA 1.123 59.274 58.200 -0.082 0.000 0.978 462 S CB -0.823 62.331 63.200 -0.076 0.000 0.833 462 S HN 0.204 nan 8.310 nan 0.000 0.466 463 G N 2.018 110.773 108.800 -0.075 0.000 2.442 463 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.219 463 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.219 463 G C 1.388 176.311 174.900 0.038 0.000 1.141 463 G CA 1.075 46.192 45.100 0.028 0.000 0.763 463 G HN 0.473 nan 8.290 nan 0.000 0.554 464 L N 0.160 121.366 121.223 -0.029 0.000 2.093 464 L HA 0.186 4.526 4.340 -0.000 0.000 0.208 464 L C 2.669 179.543 176.870 0.007 0.000 1.085 464 L CA 1.599 56.439 54.840 0.000 0.000 0.755 464 L CB -0.431 41.608 42.059 -0.034 0.000 0.904 464 L HN 0.145 nan 8.230 nan 0.000 0.435 465 R N -0.856 119.635 120.500 -0.015 0.000 2.070 465 R HA -0.130 4.210 4.340 -0.000 0.000 0.232 465 R C 2.143 178.449 176.300 0.010 0.000 1.138 465 R CA 2.000 58.092 56.100 -0.013 0.000 0.936 465 R CB -0.522 29.759 30.300 -0.031 0.000 0.839 465 R HN 0.322 nan 8.270 nan 0.000 0.429 466 V N 1.209 121.135 119.914 0.021 0.000 2.370 466 V HA -0.316 3.804 4.120 -0.000 0.000 0.252 466 V C 2.459 178.589 176.094 0.059 0.000 1.068 466 V CA 2.063 64.388 62.300 0.041 0.000 1.061 466 V CB -0.820 31.043 31.823 0.067 0.000 0.656 466 V HN 0.526 nan 8.190 nan 0.000 0.455 467 A N -0.475 122.390 122.820 0.075 0.000 1.898 467 A HA -0.134 4.186 4.320 -0.000 0.000 0.216 467 A C 2.332 179.965 177.584 0.082 0.000 1.181 467 A CA 1.906 53.995 52.037 0.086 0.000 0.620 467 A CB -0.596 18.463 19.000 0.099 0.000 0.819 467 A HN 0.359 nan 8.150 nan 0.000 0.442 468 V N -0.071 119.885 119.914 0.071 0.000 2.626 468 V HA -0.203 3.917 4.120 -0.000 0.000 0.252 468 V C 2.369 178.526 176.094 0.105 0.000 1.067 468 V CA 2.104 64.455 62.300 0.085 0.000 1.081 468 V CB -0.563 31.296 31.823 0.061 0.000 0.686 468 V HN 0.715 nan 8.190 nan 0.000 0.468 469 E N 0.202 120.449 120.200 0.078 0.000 2.076 469 E HA -0.107 4.242 4.350 -0.000 0.000 0.190 469 E C 2.310 178.997 176.600 0.145 0.000 0.979 469 E CA 0.973 57.429 56.400 0.093 0.000 0.807 469 E CB -0.156 29.567 29.700 0.037 0.000 0.761 469 E HN 0.556 nan 8.360 nan 0.000 0.454 470 A N 0.715 123.596 122.820 0.102 0.000 1.972 470 A HA -0.157 4.163 4.320 -0.000 0.000 0.219 470 A C 1.989 179.644 177.584 0.119 0.000 1.169 470 A CA 0.926 53.021 52.037 0.096 0.000 0.635 470 A CB -0.346 18.693 19.000 0.064 0.000 0.810 470 A HN 0.271 nan 8.150 nan 0.000 0.446 471 L N -2.212 119.087 121.223 0.126 0.000 2.313 471 L HA 0.021 4.361 4.340 -0.000 0.000 0.214 471 L C 2.116 179.060 176.870 0.123 0.000 1.119 471 L CA 1.285 56.195 54.840 0.116 0.000 0.809 471 L CB -0.870 41.256 42.059 0.111 0.000 0.933 471 L HN 0.584 nan 8.230 nan 0.000 0.449 472 Y N 0.151 120.472 120.300 0.036 0.000 2.184 472 Y HA -0.202 4.348 4.550 -0.000 0.000 0.290 472 Y C 2.261 178.166 175.900 0.007 0.000 1.129 472 Y CA 1.671 59.784 58.100 0.021 0.000 1.144 472 Y CB -0.024 38.449 38.460 0.021 0.000 0.995 472 Y HN 0.214 nan 8.280 nan 0.000 0.513 473 D N 0.072 120.542 120.400 0.118 0.000 2.144 473 D HA -0.172 4.467 4.640 -0.000 0.000 0.199 473 D C 2.213 178.485 176.300 -0.046 0.000 0.984 473 D CA 1.399 55.413 54.000 0.024 0.000 0.834 473 D CB -0.429 40.432 40.800 0.101 0.000 0.955 473 D HN 0.486 nan 8.370 nan 0.000 0.465 474 A N 0.947 123.790 122.820 0.038 0.000 1.930 474 A HA 0.013 4.333 4.320 -0.000 0.000 0.217 474 A C 2.282 179.839 177.584 -0.045 0.000 1.175 474 A CA 1.840 53.930 52.037 0.089 0.000 0.627 474 A CB -0.502 18.585 19.000 0.145 0.000 0.815 474 A HN 0.224 nan 8.150 nan 0.000 0.443 475 A N -0.529 122.223 122.820 -0.113 0.000 2.067 475 A HA -0.103 4.217 4.320 -0.000 0.000 0.219 475 A C 1.772 179.206 177.584 -0.249 0.000 1.158 475 A CA 1.811 53.750 52.037 -0.164 0.000 0.661 475 A CB -0.461 18.429 19.000 -0.183 0.000 0.801 475 A HN 0.452 nan 8.150 nan 0.000 0.452 476 D N 0.085 120.285 120.400 -0.333 0.000 2.144 476 D HA -0.092 4.548 4.640 -0.000 0.000 0.200 476 D C 0.755 176.859 176.300 -0.327 0.000 0.978 476 D CA 1.259 55.055 54.000 -0.340 0.000 0.833 476 D CB -0.023 40.575 40.800 -0.336 0.000 0.961 476 D HN 0.407 nan 8.370 nan 0.000 0.470 477 D N -0.697 119.422 120.400 -0.468 0.000 2.369 477 D HA 0.053 4.693 4.640 -0.000 0.000 0.211 477 D C -0.337 175.675 176.300 -0.481 0.000 1.077 477 D CA 0.069 53.654 54.000 -0.693 0.000 0.842 477 D CB 0.625 40.506 40.800 -1.532 0.000 0.947 477 D HN 0.193 nan 8.370 nan 0.000 0.509 478 D N -0.186 120.080 120.400 -0.224 0.000 2.620 478 D HA 0.082 4.722 4.640 -0.000 0.000 0.252 478 D C 1.042 177.321 176.300 -0.035 0.000 1.207 478 D CA -0.534 53.461 54.000 -0.009 0.000 0.884 478 D CB 1.601 42.502 40.800 0.170 0.000 1.262 478 D HN -0.203 nan 8.370 nan 0.000 0.552 479 S N 2.349 118.033 115.700 -0.025 0.000 2.507 479 S HA -0.042 4.428 4.470 -0.000 0.000 0.235 479 S C 1.764 176.346 174.600 -0.030 0.000 0.988 479 S CA 0.562 58.740 58.200 -0.037 0.000 0.944 479 S CB -0.041 63.141 63.200 -0.031 0.000 0.762 479 S HN 0.461 nan 8.310 nan 0.000 0.526 480 A N 0.925 123.740 122.820 -0.008 0.000 2.169 480 A HA 0.280 4.600 4.320 -0.000 0.000 0.212 480 A C 1.064 178.637 177.584 -0.018 0.000 1.153 480 A CA 0.402 52.427 52.037 -0.020 0.000 0.756 480 A CB -0.312 18.690 19.000 0.004 0.000 0.813 480 A HN 0.435 nan 8.150 nan 0.000 0.471 481 T N 0.755 115.304 114.554 -0.008 0.000 2.767 481 T HA 0.513 4.863 4.350 -0.000 0.000 0.284 481 T C 0.304 174.981 174.700 -0.039 0.000 0.973 481 T CA 0.058 62.152 62.100 -0.009 0.000 0.996 481 T CB 1.425 70.301 68.868 0.014 0.000 0.927 481 T HN 0.322 nan 8.240 nan 0.000 0.456 482 G N 1.757 110.534 108.800 -0.039 0.000 2.356 482 G HA2 0.579 4.539 3.960 -0.000 0.000 0.298 482 G HA3 0.579 4.539 3.960 -0.000 0.000 0.298 482 G C 0.355 175.222 174.900 -0.055 0.000 1.145 482 G CA -0.615 44.452 45.100 -0.056 0.000 0.850 482 G HN 0.851 nan 8.290 nan 0.000 0.487 483 G N 1.226 109.979 108.800 -0.079 0.000 2.532 483 G HA2 0.681 4.641 3.960 -0.000 0.000 0.291 483 G HA3 0.681 4.641 3.960 -0.000 0.000 0.291 483 G C -2.193 172.681 174.900 -0.042 0.000 1.349 483 G CA -1.142 43.925 45.100 -0.054 0.000 1.038 483 G HN 0.578 nan 8.290 nan 0.000 0.518 484 P HA 0.091 nan 4.420 nan 0.000 0.265 484 P C -1.023 176.134 177.300 -0.238 0.000 1.222 484 P CA 0.019 63.040 63.100 -0.131 0.000 0.767 484 P CB 0.938 32.695 31.700 0.094 0.000 0.801 485 D N 3.935 124.095 120.400 -0.401 0.000 2.422 485 D HA 0.055 4.695 4.640 -0.000 0.000 0.227 485 D C 0.894 176.985 176.300 -0.347 0.000 1.190 485 D CA -0.389 53.436 54.000 -0.292 0.000 0.905 485 D CB 0.475 41.132 40.800 -0.238 0.000 1.034 485 D HN 0.015 nan 8.370 nan 0.000 0.507 486 L N 4.027 125.144 121.223 -0.176 0.000 2.217 486 L HA -0.083 4.257 4.340 -0.000 0.000 0.211 486 L C 2.408 179.258 176.870 -0.033 0.000 1.107 486 L CA 0.649 55.449 54.840 -0.067 0.000 0.783 486 L CB -0.373 41.704 42.059 0.031 0.000 0.919 486 L HN 0.343 nan 8.230 nan 0.000 0.442 487 V N -0.768 119.116 119.914 -0.050 0.000 2.358 487 V HA -0.230 3.889 4.120 -0.000 0.000 0.246 487 V C 2.387 178.465 176.094 -0.027 0.000 1.047 487 V CA 1.636 63.919 62.300 -0.028 0.000 1.035 487 V CB -0.512 31.293 31.823 -0.029 0.000 0.658 487 V HN 0.388 nan 8.190 nan 0.000 0.452 488 R N -0.453 120.013 120.500 -0.057 0.000 2.334 488 R HA 0.277 4.617 4.340 -0.000 0.000 0.212 488 R C 1.434 177.710 176.300 -0.040 0.000 0.897 488 R CA 0.580 56.653 56.100 -0.045 0.000 1.056 488 R CB 0.469 30.735 30.300 -0.057 0.000 1.046 488 R HN 0.573 nan 8.270 nan 0.000 0.513 489 G N 2.190 110.943 108.800 -0.080 0.000 2.295 489 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.287 489 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.287 489 G C -0.045 174.793 174.900 -0.102 0.000 1.055 489 G CA 0.113 45.209 45.100 -0.006 0.000 0.922 489 G HN 0.241 nan 8.290 nan 0.000 0.503 490 I N -0.440 119.867 120.570 -0.438 0.000 2.354 490 I HA 0.678 4.848 4.170 -0.000 0.000 0.292 490 I C 0.179 175.947 176.117 -0.581 0.000 0.989 490 I CA -0.831 60.304 61.300 -0.274 0.000 1.188 490 I CB 0.982 38.885 38.000 -0.161 0.000 1.342 490 I HN 0.018 nan 8.210 nan 0.000 0.457 491 F N 5.337 125.293 119.950 0.011 0.000 2.640 491 F HA 0.577 5.104 4.527 -0.000 0.000 0.324 491 F C -2.275 173.532 175.800 0.012 0.000 1.077 491 F CA -2.471 55.539 58.000 0.017 0.000 0.965 491 F CB 0.857 39.866 39.000 0.015 0.000 1.351 491 F HN 0.197 nan 8.300 nan 0.000 0.487 492 P HA 0.118 nan 4.420 nan 0.000 0.269 492 P C -0.649 176.714 177.300 0.105 0.000 1.217 492 P CA -0.159 63.012 63.100 0.119 0.000 0.783 492 P CB 0.411 32.182 31.700 0.119 0.000 0.898 493 T N -1.418 113.166 114.554 0.050 0.000 2.895 493 T HA 0.820 5.170 4.350 -0.000 0.000 0.283 493 T C -0.619 174.093 174.700 0.020 0.000 1.014 493 T CA -0.778 61.336 62.100 0.024 0.000 1.037 493 T CB 1.554 70.406 68.868 -0.026 0.000 1.006 493 T HN 0.444 nan 8.240 nan 0.000 0.468 494 A N 1.515 124.347 122.820 0.020 0.000 2.527 494 A HA 0.846 5.165 4.320 -0.000 0.000 0.293 494 A C -1.207 176.395 177.584 0.030 0.000 1.117 494 A CA -0.846 51.210 52.037 0.031 0.000 0.723 494 A CB 1.949 20.973 19.000 0.041 0.000 1.313 494 A HN 0.935 nan 8.150 nan 0.000 0.411 495 V N 1.318 121.261 119.914 0.049 0.000 2.760 495 V HA 0.547 4.667 4.120 -0.000 0.000 0.309 495 V C -0.872 175.270 176.094 0.079 0.000 1.077 495 V CA -0.310 62.023 62.300 0.055 0.000 0.910 495 V CB 1.781 33.642 31.823 0.063 0.000 1.008 495 V HN 0.873 nan 8.190 nan 0.000 0.424 496 I N 5.224 125.839 120.570 0.074 0.000 2.646 496 I HA 0.692 4.862 4.170 -0.000 0.000 0.299 496 I C -1.338 174.828 176.117 0.082 0.000 1.036 496 I CA -0.727 60.641 61.300 0.113 0.000 1.074 496 I CB 1.784 39.855 38.000 0.117 0.000 1.258 496 I HN 0.594 nan 8.210 nan 0.000 0.430 497 I N 6.356 126.981 120.570 0.091 0.000 2.512 497 I HA 0.396 4.566 4.170 -0.000 0.000 0.287 497 I C -1.470 174.595 176.117 -0.086 0.000 1.069 497 I CA -0.518 60.797 61.300 0.025 0.000 1.056 497 I CB 1.687 39.740 38.000 0.089 0.000 1.229 497 I HN 0.571 nan 8.210 nan 0.000 0.429 498 D N 4.714 124.979 120.400 -0.226 0.000 2.801 498 D HA 0.498 5.138 4.640 -0.000 0.000 0.277 498 D C 0.992 176.745 176.300 -0.911 0.000 1.125 498 D CA -0.560 53.086 54.000 -0.589 0.000 1.102 498 D CB 0.736 41.392 40.800 -0.239 0.000 1.400 498 D HN 0.349 nan 8.370 nan 0.000 0.601 499 A N -0.581 121.650 122.820 -0.981 0.000 2.032 499 A HA -0.170 4.150 4.320 -0.000 0.000 0.221 499 A C 1.179 178.813 177.584 0.083 0.000 1.165 499 A CA 1.683 53.523 52.037 -0.329 0.000 0.645 499 A CB -0.796 18.197 19.000 -0.012 0.000 0.807 499 A HN 0.522 nan 8.150 nan 0.000 0.453 500 D N -0.635 119.751 120.400 -0.023 0.000 2.328 500 D HA 0.359 4.999 4.640 -0.000 0.000 0.226 500 D C 1.078 177.332 176.300 -0.076 0.000 1.066 500 D CA 1.227 55.233 54.000 0.009 0.000 0.861 500 D CB -0.065 40.722 40.800 -0.021 0.000 0.912 500 D HN 0.641 nan 8.370 nan 0.000 0.521 501 G N 0.421 109.125 108.800 -0.160 0.000 2.592 501 G HA2 0.083 4.043 3.960 -0.000 0.000 0.684 501 G HA3 0.083 4.043 3.960 -0.000 0.000 0.684 501 G C -0.614 174.137 174.900 -0.248 0.000 1.291 501 G CA -0.519 44.287 45.100 -0.489 0.000 0.891 501 G HN 0.352 nan 8.290 nan 0.000 0.544 502 A N -0.619 122.061 122.820 -0.232 0.000 2.320 502 A HA 0.793 5.113 4.320 -0.000 0.000 0.287 502 A C 0.388 177.941 177.584 -0.051 0.000 1.181 502 A CA 0.321 52.307 52.037 -0.084 0.000 0.831 502 A CB 0.672 19.651 19.000 -0.034 0.000 1.102 502 A HN 2.121 nan 8.150 nan 0.000 0.513 503 V N 1.500 121.403 119.914 -0.018 0.000 2.823 503 V HA 0.390 4.510 4.120 -0.000 0.000 0.312 503 V C -0.599 175.501 176.094 0.010 0.000 1.072 503 V CA -1.225 61.069 62.300 -0.009 0.000 0.937 503 V CB 1.929 33.745 31.823 -0.013 0.000 1.013 503 V HN 0.807 nan 8.190 nan 0.000 0.430 504 D N 1.932 122.339 120.400 0.012 0.000 2.351 504 D HA 0.315 4.955 4.640 -0.000 0.000 0.251 504 D C -0.093 176.212 176.300 0.007 0.000 1.137 504 D CA 0.098 54.107 54.000 0.016 0.000 0.879 504 D CB 2.166 42.977 40.800 0.019 0.000 1.181 504 D HN 0.345 nan 8.370 nan 0.000 0.448 505 V N 4.995 124.914 119.914 0.007 0.000 2.614 505 V HA 0.144 4.264 4.120 -0.000 0.000 0.291 505 V C -1.623 174.464 176.094 -0.011 0.000 1.049 505 V CA -1.122 61.176 62.300 -0.004 0.000 1.038 505 V CB 0.858 32.680 31.823 -0.001 0.000 0.980 505 V HN 0.471 nan 8.190 nan 0.000 0.481 506 P HA 0.150 nan 4.420 nan 0.000 0.275 506 P C 0.659 177.929 177.300 -0.050 0.000 1.227 506 P CA -0.252 62.830 63.100 -0.029 0.000 0.781 506 P CB 1.134 32.814 31.700 -0.033 0.000 0.906 507 E N 2.280 122.453 120.200 -0.044 0.000 2.065 507 E HA -0.266 4.084 4.350 -0.000 0.000 0.201 507 E C 1.736 178.217 176.600 -0.198 0.000 1.016 507 E CA 2.513 58.866 56.400 -0.080 0.000 0.818 507 E CB -0.252 29.433 29.700 -0.026 0.000 0.749 507 E HN 0.550 nan 8.360 nan 0.000 0.453 508 S N 0.422 116.024 115.700 -0.162 0.000 2.387 508 S HA -0.266 4.204 4.470 -0.000 0.000 0.230 508 S C 1.967 176.449 174.600 -0.197 0.000 1.035 508 S CA 1.497 59.581 58.200 -0.194 0.000 1.014 508 S CB -0.455 62.675 63.200 -0.116 0.000 0.836 508 S HN 0.201 nan 8.310 nan 0.000 0.466 509 R N 1.354 121.768 120.500 -0.143 0.000 2.148 509 R HA 0.268 4.608 4.340 -0.000 0.000 0.223 509 R C 1.903 178.119 176.300 -0.140 0.000 1.088 509 R CA 1.200 57.228 56.100 -0.121 0.000 0.985 509 R CB -0.806 29.444 30.300 -0.083 0.000 0.880 509 R HN 0.596 nan 8.270 nan 0.000 0.451 510 I N -0.016 120.452 120.570 -0.170 0.000 2.277 510 I HA -0.066 4.104 4.170 -0.000 0.000 0.243 510 I C 2.221 178.167 176.117 -0.284 0.000 1.094 510 I CA 1.029 62.238 61.300 -0.152 0.000 1.393 510 I CB -0.353 37.601 38.000 -0.076 0.000 1.078 510 I HN 0.260 nan 8.210 nan 0.000 0.417 511 A N 0.743 123.168 122.820 -0.660 0.000 1.917 511 A HA -0.288 4.031 4.320 -0.000 0.000 0.219 511 A C 2.300 179.664 177.584 -0.366 0.000 1.182 511 A CA 2.220 53.634 52.037 -1.039 0.000 0.633 511 A CB -0.754 17.423 19.000 -1.370 0.000 0.819 511 A HN 0.604 nan 8.150 nan 0.000 0.448 512 E N -0.824 119.220 120.200 -0.260 0.000 2.274 512 E HA -0.117 4.232 4.350 -0.000 0.000 0.194 512 E C 1.635 178.173 176.600 -0.103 0.000 0.996 512 E CA 0.920 57.234 56.400 -0.143 0.000 0.840 512 E CB -0.155 29.472 29.700 -0.121 0.000 0.772 512 E HN 0.405 nan 8.360 nan 0.000 0.491 513 L N 0.829 121.990 121.223 -0.104 0.000 2.270 513 L HA 0.155 4.495 4.340 -0.000 0.000 0.210 513 L C 2.309 179.145 176.870 -0.058 0.000 1.104 513 L CA 1.378 56.176 54.840 -0.071 0.000 0.804 513 L CB -0.390 41.633 42.059 -0.059 0.000 0.937 513 L HN 0.215 nan 8.230 nan 0.000 0.450 514 A N -0.152 122.652 122.820 -0.028 0.000 1.841 514 A HA -0.209 4.111 4.320 -0.000 0.000 0.214 514 A C 2.356 179.922 177.584 -0.031 0.000 1.195 514 A CA 1.635 53.685 52.037 0.021 0.000 0.611 514 A CB -0.482 18.655 19.000 0.228 0.000 0.835 514 A HN 0.382 nan 8.150 nan 0.000 0.443 515 R N -0.176 120.328 120.500 0.007 0.000 2.103 515 R HA -0.166 4.174 4.340 -0.000 0.000 0.242 515 R C 2.406 178.675 176.300 -0.051 0.000 1.142 515 R CA 1.385 57.481 56.100 -0.006 0.000 0.960 515 R CB -0.650 29.651 30.300 0.002 0.000 0.858 515 R HN 0.527 nan 8.270 nan 0.000 0.439 516 A N 1.402 124.184 122.820 -0.063 0.000 1.865 516 A HA -0.189 4.130 4.320 -0.000 0.000 0.217 516 A C 2.215 179.737 177.584 -0.103 0.000 1.191 516 A CA 1.530 53.525 52.037 -0.071 0.000 0.623 516 A CB -0.585 18.375 19.000 -0.067 0.000 0.826 516 A HN 0.213 nan 8.150 nan 0.000 0.444 517 I N -0.477 120.001 120.570 -0.154 0.000 2.142 517 I HA -0.279 3.891 4.170 -0.000 0.000 0.240 517 I C 2.394 178.325 176.117 -0.311 0.000 1.078 517 I CA 1.480 62.627 61.300 -0.255 0.000 1.343 517 I CB -0.402 37.369 38.000 -0.381 0.000 1.046 517 I HN 0.331 nan 8.210 nan 0.000 0.405 518 I N 0.542 120.924 120.570 -0.314 0.000 2.069 518 I HA -0.331 3.838 4.170 -0.000 0.000 0.237 518 I C 2.576 178.643 176.117 -0.084 0.000 1.053 518 I CA 1.617 62.806 61.300 -0.186 0.000 1.311 518 I CB -0.395 37.570 38.000 -0.057 0.000 1.030 518 I HN 0.181 nan 8.210 nan 0.000 0.398 519 E N 0.412 120.575 120.200 -0.061 0.000 2.086 519 E HA -0.279 4.071 4.350 -0.000 0.000 0.200 519 E C 2.258 178.834 176.600 -0.040 0.000 1.012 519 E CA 1.928 58.306 56.400 -0.037 0.000 0.812 519 E CB -0.275 29.405 29.700 -0.033 0.000 0.743 519 E HN 0.312 nan 8.360 nan 0.000 0.453 520 S N -0.698 114.966 115.700 -0.060 0.000 2.474 520 S HA -0.093 4.377 4.470 -0.000 0.000 0.235 520 S C 1.667 176.243 174.600 -0.040 0.000 0.997 520 S CA 0.651 58.820 58.200 -0.051 0.000 0.949 520 S CB -0.039 63.123 63.200 -0.063 0.000 0.766 520 S HN 0.071 nan 8.310 nan 0.000 0.517 521 R N 0.724 121.198 120.500 -0.044 0.000 2.105 521 R HA 0.267 4.606 4.340 -0.000 0.000 0.214 521 R C 2.241 178.547 176.300 0.010 0.000 1.091 521 R CA 1.047 57.143 56.100 -0.007 0.000 1.007 521 R CB -1.236 29.077 30.300 0.022 0.000 0.912 521 R HN 0.390 nan 8.270 nan 0.000 0.450 522 S N 0.420 116.124 115.700 0.007 0.000 2.595 522 S HA 0.046 4.516 4.470 -0.000 0.000 0.235 522 S C 1.062 175.664 174.600 0.003 0.000 0.974 522 S CA 0.637 58.843 58.200 0.011 0.000 0.942 522 S CB -0.000 63.205 63.200 0.010 0.000 0.766 522 S HN 0.401 nan 8.310 nan 0.000 0.536 523 G N 0.000 108.798 108.800 -0.003 0.000 5.446 523 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 523 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 523 G CA 0.000 45.097 45.100 -0.005 0.000 0.502 523 G HN 0.000 nan 8.290 nan 0.000 0.925