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_V DATA FIRST_RESID -39 DATA SEQUENCE AVDLSSFTDF LRRQAPELLP AXXXXXXXXX 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 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 0.000 177.598 177.584 0.024 0.000 1.274 -39 A CA 0.000 52.051 52.037 0.023 0.000 0.836 -39 A CB 0.000 19.010 19.000 0.017 0.000 0.831 -38 V N 0.514 120.445 119.914 0.028 0.000 2.568 -38 V HA 0.376 4.497 4.120 0.000 0.000 0.276 -38 V C -1.380 174.737 176.094 0.038 0.000 1.002 -38 V CA -0.457 61.860 62.300 0.028 0.000 0.879 -38 V CB 1.208 33.046 31.823 0.026 0.000 1.040 -38 V HN 0.359 nan 8.190 nan 0.000 0.457 -37 D N 4.741 125.163 120.400 0.037 0.000 2.451 -37 D HA 0.074 4.714 4.640 0.000 0.000 0.254 -37 D C 0.905 177.238 176.300 0.056 0.000 1.204 -37 D CA 0.522 54.550 54.000 0.046 0.000 0.896 -37 D CB 1.273 42.089 40.800 0.028 0.000 1.136 -37 D HN 0.668 nan 8.370 nan 0.000 0.499 -36 L N 2.186 123.458 121.223 0.081 0.000 2.585 -36 L HA 0.020 4.360 4.340 0.000 0.000 0.226 -36 L C 1.206 178.176 176.870 0.165 0.000 1.113 -36 L CA -0.134 54.772 54.840 0.110 0.000 0.876 -36 L CB 0.057 42.177 42.059 0.102 0.000 1.072 -36 L HN 0.394 nan 8.230 nan 0.000 0.468 -35 S N -0.029 115.752 115.700 0.136 0.000 3.586 -35 S HA -0.168 4.302 4.470 0.000 0.000 0.309 -35 S C 0.426 175.223 174.600 0.328 0.000 1.195 -35 S CA 0.922 59.210 58.200 0.146 0.000 0.895 -35 S CB -1.104 62.092 63.200 -0.006 0.000 0.983 -35 S HN 0.551 nan 8.310 nan 0.000 0.563 -34 S N 0.203 116.068 115.700 0.276 0.000 2.438 -34 S HA 0.600 5.070 4.470 0.000 0.000 0.316 -34 S C 0.589 175.300 174.600 0.185 0.000 1.084 -34 S CA -0.659 57.690 58.200 0.249 0.000 1.107 -34 S CB 0.505 63.790 63.200 0.141 0.000 0.981 -34 S HN 0.339 nan 8.310 nan 0.000 0.466 -33 F N 4.728 124.607 119.950 -0.117 0.000 2.236 -33 F HA -0.047 4.480 4.527 0.000 0.000 0.302 -33 F C 2.047 177.797 175.800 -0.083 0.000 1.073 -33 F CA 2.019 59.788 58.000 -0.386 0.000 1.336 -33 F CB -0.631 38.024 39.000 -0.576 0.000 1.040 -33 F HN 0.641 nan 8.300 nan 0.000 0.507 -32 T N -0.649 113.781 114.554 -0.207 0.000 2.809 -32 T HA -0.151 4.199 4.350 0.000 0.000 0.260 -32 T C 1.730 176.312 174.700 -0.197 0.000 1.039 -32 T CA 1.337 63.274 62.100 -0.272 0.000 1.141 -32 T CB -0.358 68.432 68.868 -0.129 0.000 0.869 -32 T HN 0.277 nan 8.240 nan 0.000 0.437 -31 D N 0.428 120.787 120.400 -0.068 0.000 2.123 -31 D HA -0.108 4.533 4.640 0.000 0.000 0.196 -31 D C 1.869 178.165 176.300 -0.006 0.000 0.992 -31 D CA 0.867 54.855 54.000 -0.019 0.000 0.833 -31 D CB -0.242 40.585 40.800 0.045 0.000 0.954 -31 D HN 0.302 nan 8.370 nan 0.000 0.455 -30 F N 0.746 120.606 119.950 -0.150 0.000 2.102 -30 F HA -0.149 4.378 4.527 0.000 0.000 0.298 -30 F C 2.090 177.764 175.800 -0.210 0.000 1.105 -30 F CA 0.785 58.704 58.000 -0.136 0.000 1.239 -30 F CB -0.523 38.423 39.000 -0.090 0.000 0.991 -30 F HN -0.056 nan 8.300 nan 0.000 0.474 -29 L N 0.680 121.621 121.223 -0.471 0.000 2.083 -29 L HA -0.148 4.192 4.340 0.000 0.000 0.209 -29 L C 2.540 179.185 176.870 -0.376 0.000 1.083 -29 L CA 1.612 56.126 54.840 -0.544 0.000 0.752 -29 L CB -0.932 40.789 42.059 -0.564 0.000 0.899 -29 L HN 0.072 nan 8.230 nan 0.000 0.433 -28 R N -1.004 119.334 120.500 -0.270 0.000 2.073 -28 R HA -0.125 4.215 4.340 0.000 0.000 0.234 -28 R C 2.273 178.465 176.300 -0.180 0.000 1.134 -28 R CA 1.275 57.264 56.100 -0.185 0.000 0.952 -28 R CB -0.381 29.843 30.300 -0.125 0.000 0.850 -28 R HN 0.365 nan 8.270 nan 0.000 0.433 -27 R N 0.670 121.058 120.500 -0.188 0.000 2.062 -27 R HA -0.096 4.244 4.340 0.000 0.000 0.231 -27 R C 2.098 178.270 176.300 -0.214 0.000 1.136 -27 R CA 1.291 57.297 56.100 -0.157 0.000 0.948 -27 R CB -0.333 29.913 30.300 -0.090 0.000 0.845 -27 R HN 0.424 nan 8.270 nan 0.000 0.430 -26 Q N -0.420 119.147 119.800 -0.389 0.000 2.373 -26 Q HA 0.207 4.547 4.340 0.000 0.000 0.210 -26 Q C 0.147 175.953 176.000 -0.324 0.000 0.913 -26 Q CA 0.474 56.049 55.803 -0.380 0.000 0.911 -26 Q CB 0.999 29.416 28.738 -0.535 0.000 1.040 -26 Q HN 0.208 nan 8.270 nan 0.000 0.521 -25 A N 1.207 123.804 122.820 -0.372 0.000 3.159 -25 A HA 0.355 4.675 4.320 0.000 0.000 0.330 -25 A C -2.272 175.191 177.584 -0.202 0.000 1.032 -25 A CA -1.144 50.745 52.037 -0.247 0.000 0.841 -25 A CB 0.490 19.349 19.000 -0.235 0.000 1.093 -25 A HN -0.053 nan 8.150 nan 0.000 0.478 -24 P HA -0.139 nan 4.420 nan 0.000 0.217 -24 P C 1.294 178.539 177.300 -0.091 0.000 1.150 -24 P CA 1.080 64.108 63.100 -0.121 0.000 0.832 -24 P CB 0.396 32.040 31.700 -0.094 0.000 0.787 -23 E N -0.517 119.637 120.200 -0.077 0.000 2.118 -23 E HA -0.143 4.207 4.350 0.000 0.000 0.195 -23 E C 1.908 178.481 176.600 -0.045 0.000 0.992 -23 E CA 0.997 57.367 56.400 -0.051 0.000 0.804 -23 E CB -0.933 28.742 29.700 -0.042 0.000 0.741 -23 E HN 0.194 nan 8.360 nan 0.000 0.458 -22 L N 0.258 121.446 121.223 -0.059 0.000 2.083 -22 L HA -0.086 4.254 4.340 0.000 0.000 0.209 -22 L C 1.118 177.962 176.870 -0.043 0.000 1.083 -22 L CA 0.732 55.547 54.840 -0.042 0.000 0.752 -22 L CB -0.848 41.183 42.059 -0.045 0.000 0.899 -22 L HN 0.087 nan 8.230 nan 0.000 0.433 -21 L N 1.564 122.743 121.223 -0.074 0.000 2.367 -21 L HA 0.254 4.594 4.340 0.000 0.000 0.275 -21 L C -1.694 175.160 176.870 -0.027 0.000 1.129 -21 L CA -1.386 53.412 54.840 -0.070 0.000 0.839 -21 L CB 0.103 42.094 42.059 -0.112 0.000 1.133 -21 L HN 0.026 nan 8.230 nan 0.000 0.453 -20 P HA 0.361 nan 4.420 nan 0.000 0.271 -20 P C -1.248 176.079 177.300 0.045 0.000 1.218 -20 P CA -0.328 62.800 63.100 0.048 0.000 0.780 -20 P CB 1.365 33.136 31.700 0.118 0.000 0.901 -4 L N 2.585 123.827 121.223 0.030 0.000 2.439 -4 L HA 0.549 4.889 4.340 0.000 0.000 0.261 -4 L C -2.061 174.886 176.870 0.129 0.000 1.153 -4 L CA -1.917 52.957 54.840 0.056 0.000 0.808 -4 L CB -0.362 41.718 42.059 0.035 0.000 1.126 -4 L HN 0.577 nan 8.230 nan 0.000 0.460 -3 P HA 0.103 nan 4.420 nan 0.000 0.263 -3 P C -0.721 176.669 177.300 0.150 0.000 1.195 -3 P CA 0.647 63.807 63.100 0.100 0.000 0.762 -3 P CB 0.232 31.959 31.700 0.045 0.000 0.799 -2 H N 1.191 120.261 119.070 -0.001 0.000 2.948 -2 H HA 0.682 5.238 4.556 0.000 0.000 0.315 -2 H C -0.093 175.235 175.328 -0.000 0.000 1.360 -2 H CA -0.581 55.465 56.048 -0.004 0.000 1.125 -2 H CB 1.131 30.888 29.762 -0.009 0.000 1.844 -2 H HN 0.729 nan 8.280 nan 0.000 0.529 302 T N 1.226 115.796 114.554 0.027 0.000 2.841 302 T HA 0.667 5.017 4.350 0.000 0.000 0.285 302 T C -0.733 173.994 174.700 0.046 0.000 0.991 302 T CA -0.032 62.095 62.100 0.044 0.000 0.966 302 T CB 0.560 69.462 68.868 0.057 0.000 0.962 302 T HN 0.501 nan 8.240 nan 0.000 0.438 303 I N 3.482 124.084 120.570 0.054 0.000 2.498 303 I HA 0.608 4.779 4.170 0.000 0.000 0.290 303 I C -0.187 175.974 176.117 0.074 0.000 1.032 303 I CA -1.228 60.108 61.300 0.060 0.000 1.073 303 I CB 2.010 40.045 38.000 0.059 0.000 1.251 303 I HN 0.392 nan 8.210 nan 0.000 0.426 304 V N 2.561 122.524 119.914 0.081 0.000 2.919 304 V HA 1.044 5.164 4.120 0.000 0.000 0.316 304 V C -0.418 175.740 176.094 0.107 0.000 1.077 304 V CA -0.604 61.754 62.300 0.096 0.000 0.977 304 V CB 1.775 33.654 31.823 0.094 0.000 1.039 304 V HN 0.866 nan 8.190 nan 0.000 0.441 305 A N 3.359 126.253 122.820 0.123 0.000 2.517 305 A HA 0.921 5.241 4.320 0.000 0.000 0.297 305 A C -1.229 176.446 177.584 0.152 0.000 1.050 305 A CA -0.518 51.600 52.037 0.134 0.000 0.694 305 A CB 1.605 20.680 19.000 0.126 0.000 1.277 305 A HN 2.150 nan 8.150 nan 0.000 0.400 306 L N -1.184 120.147 121.223 0.180 0.000 2.469 306 L HA 0.809 5.149 4.340 0.000 0.000 0.256 306 L C -0.747 176.272 176.870 0.248 0.000 1.006 306 L CA -0.916 54.052 54.840 0.213 0.000 0.832 306 L CB 1.534 43.757 42.059 0.273 0.000 1.421 306 L HN 0.495 nan 8.230 nan 0.000 0.410 307 K N 1.281 121.831 120.400 0.250 0.000 2.183 307 K HA 0.637 4.957 4.320 0.000 0.000 0.274 307 K C -1.463 175.322 176.600 0.309 0.000 1.009 307 K CA -0.498 55.904 56.287 0.191 0.000 0.888 307 K CB 1.338 33.898 32.500 0.099 0.000 1.078 307 K HN 0.709 nan 8.250 nan 0.000 0.459 308 Y N -0.274 120.114 120.300 0.146 0.000 2.570 308 Y HA 0.571 5.121 4.550 0.000 0.000 0.345 308 Y C -2.955 172.988 175.900 0.071 0.000 1.014 308 Y CA -3.771 54.390 58.100 0.100 0.000 1.063 308 Y CB 0.689 39.198 38.460 0.082 0.000 1.272 308 Y HN 0.389 nan 8.280 nan 0.000 0.477 309 P HA 0.167 nan 4.420 nan 0.000 0.263 309 P C 0.673 177.949 177.300 -0.039 0.000 1.195 309 P CA 2.057 65.174 63.100 0.029 0.000 0.762 309 P CB 0.704 32.461 31.700 0.095 0.000 0.799 310 G N 2.020 110.750 108.800 -0.117 0.000 2.168 310 G HA2 -0.058 3.902 3.960 0.000 0.000 0.263 310 G HA3 -0.058 3.902 3.960 0.000 0.000 0.263 310 G C 0.399 175.220 174.900 -0.133 0.000 0.977 310 G CA -0.127 44.959 45.100 -0.023 0.000 0.659 310 G HN 0.958 nan 8.290 nan 0.000 0.533 311 G N -2.470 105.868 108.800 -0.769 0.000 2.608 311 G HA2 0.717 4.677 3.960 0.000 0.000 0.291 311 G HA3 0.717 4.677 3.960 0.000 0.000 0.291 311 G C -1.592 172.777 174.900 -0.886 0.000 1.425 311 G CA 0.202 44.657 45.100 -1.074 0.000 0.787 311 G HN 1.343 nan 8.290 nan 0.000 0.484 312 V N -0.619 119.186 119.914 -0.181 0.000 2.971 312 V HA 0.822 4.942 4.120 0.000 0.000 0.309 312 V C -1.084 175.189 176.094 0.300 0.000 1.130 312 V CA -0.699 61.656 62.300 0.091 0.000 0.964 312 V CB 1.963 33.828 31.823 0.069 0.000 1.029 312 V HN 1.279 nan 8.190 nan 0.000 0.427 313 V N 7.245 127.340 119.914 0.302 0.000 2.876 313 V HA 0.811 4.931 4.120 0.000 0.000 0.312 313 V C -0.818 175.380 176.094 0.173 0.000 1.085 313 V CA -0.545 61.898 62.300 0.239 0.000 0.945 313 V CB 1.953 33.905 31.823 0.216 0.000 1.017 313 V HN 1.036 nan 8.190 nan 0.000 0.428 314 M N 6.119 125.801 119.600 0.137 0.000 2.326 314 M HA 0.888 5.368 4.480 0.000 0.000 0.292 314 M C -1.202 175.150 176.300 0.087 0.000 1.081 314 M CA -0.248 55.122 55.300 0.116 0.000 0.919 314 M CB 1.854 34.526 32.600 0.120 0.000 1.634 314 M HN 1.018 nan 8.290 nan 0.000 0.451 315 A N 2.874 125.741 122.820 0.078 0.000 2.556 315 A HA 1.014 5.334 4.320 0.000 0.000 0.294 315 A C -0.884 176.730 177.584 0.051 0.000 1.091 315 A CA -0.383 51.690 52.037 0.059 0.000 0.704 315 A CB 1.958 20.997 19.000 0.066 0.000 1.300 315 A HN 1.031 nan 8.150 nan 0.000 0.406 316 G N 0.394 109.214 108.800 0.033 0.000 2.690 316 G HA2 0.575 4.535 3.960 0.000 0.000 0.293 316 G HA3 0.575 4.535 3.960 0.000 0.000 0.293 316 G C -1.144 173.769 174.900 0.021 0.000 1.399 316 G CA -0.209 44.906 45.100 0.025 0.000 0.890 316 G HN 0.917 nan 8.290 nan 0.000 0.485 317 D N -0.520 119.891 120.400 0.019 0.000 2.433 317 D HA 0.230 4.870 4.640 0.000 0.000 0.255 317 D C 0.090 176.387 176.300 -0.005 0.000 1.226 317 D CA -0.567 53.440 54.000 0.011 0.000 1.015 317 D CB 1.482 42.284 40.800 0.004 0.000 1.091 317 D HN 0.256 nan 8.370 nan 0.000 0.527 318 R N -0.528 119.963 120.500 -0.014 0.000 2.437 318 R HA 0.133 4.473 4.340 0.000 0.000 0.257 318 R C 0.814 177.098 176.300 -0.028 0.000 0.927 318 R CA -0.401 55.686 56.100 -0.021 0.000 1.078 318 R CB -0.096 30.191 30.300 -0.023 0.000 1.161 318 R HN 0.481 nan 8.270 nan 0.000 0.529 319 R N 0.893 121.371 120.500 -0.036 0.000 2.490 319 R HA 0.255 4.595 4.340 0.000 0.000 0.278 319 R C -0.699 175.569 176.300 -0.053 0.000 1.069 319 R CA 0.157 56.229 56.100 -0.047 0.000 1.080 319 R CB 0.905 31.171 30.300 -0.057 0.000 1.030 319 R HN -0.115 nan 8.270 nan 0.000 0.491 320 S N 1.438 117.102 115.700 -0.059 0.000 2.571 320 S HA 0.443 4.913 4.470 0.000 0.000 0.284 320 S C -1.309 173.234 174.600 -0.097 0.000 1.128 320 S CA -0.597 57.559 58.200 -0.074 0.000 0.970 320 S CB 1.422 64.602 63.200 -0.035 0.000 1.039 320 S HN 0.739 nan 8.310 nan 0.000 0.485 321 T N 1.871 116.321 114.554 -0.172 0.000 2.907 321 T HA 0.631 4.981 4.350 0.000 0.000 0.292 321 T C -1.070 173.564 174.700 -0.111 0.000 1.043 321 T CA -0.821 61.190 62.100 -0.149 0.000 1.003 321 T CB 1.712 70.479 68.868 -0.169 0.000 1.084 321 T HN 0.526 nan 8.240 nan 0.000 0.483 322 Q N 1.120 120.911 119.800 -0.015 0.000 2.464 322 Q HA 0.504 4.844 4.340 0.000 0.000 0.256 322 Q C 0.738 176.775 176.000 0.061 0.000 1.020 322 Q CA -0.212 55.629 55.803 0.064 0.000 0.716 322 Q CB 1.143 29.910 28.738 0.047 0.000 1.230 322 Q HN 1.313 nan 8.270 nan 0.000 0.494 323 G N 2.939 111.806 108.800 0.112 0.000 2.543 323 G HA2 -0.353 3.607 3.960 0.000 0.000 0.286 323 G HA3 -0.353 3.607 3.960 0.000 0.000 0.286 323 G C 0.519 175.442 174.900 0.038 0.000 1.153 323 G CA 0.255 45.401 45.100 0.077 0.000 0.968 323 G HN 0.576 nan 8.290 nan 0.000 0.544 324 N N 0.735 119.446 118.700 0.019 0.000 2.325 324 N HA 0.191 4.931 4.740 0.000 0.000 0.182 324 N C 1.072 176.577 175.510 -0.008 0.000 1.088 324 N CA 0.342 53.394 53.050 0.003 0.000 0.879 324 N CB 0.011 38.500 38.487 0.003 0.000 0.983 324 N HN 0.531 nan 8.380 nan 0.000 0.471 325 M N 0.883 120.481 119.600 -0.004 0.000 2.217 325 M HA 0.229 4.709 4.480 0.000 0.000 0.354 325 M C 0.146 176.432 176.300 -0.023 0.000 1.225 325 M CA -0.005 55.288 55.300 -0.011 0.000 1.137 325 M CB 1.460 34.058 32.600 -0.003 0.000 1.576 325 M HN -0.181 nan 8.290 nan 0.000 0.461 326 I N 2.365 122.919 120.570 -0.027 0.000 2.379 326 I HA 0.003 4.173 4.170 0.000 0.000 0.290 326 I C 1.030 177.132 176.117 -0.026 0.000 1.063 326 I CA 0.063 61.342 61.300 -0.035 0.000 1.351 326 I CB 0.967 38.945 38.000 -0.036 0.000 1.410 326 I HN 0.859 nan 8.210 nan 0.000 0.505 327 S N 3.681 119.364 115.700 -0.027 0.000 2.492 327 S HA 0.254 4.724 4.470 0.000 0.000 0.218 327 S C 0.731 175.323 174.600 -0.012 0.000 1.016 327 S CA -0.040 58.151 58.200 -0.014 0.000 0.916 327 S CB 0.513 63.710 63.200 -0.005 0.000 0.791 327 S HN 0.674 nan 8.310 nan 0.000 0.513 328 G N 0.949 109.736 108.800 -0.021 0.000 2.706 328 G HA2 0.587 4.547 3.960 0.000 0.000 0.297 328 G HA3 0.587 4.547 3.960 0.000 0.000 0.297 328 G C -0.283 174.603 174.900 -0.025 0.000 1.403 328 G CA -1.129 43.962 45.100 -0.015 0.000 0.954 328 G HN 0.245 nan 8.290 nan 0.000 0.500 329 R N -0.090 120.397 120.500 -0.023 0.000 2.549 329 R HA 0.260 4.600 4.340 0.000 0.000 0.344 329 R C -0.040 176.242 176.300 -0.030 0.000 0.979 329 R CA 0.069 56.149 56.100 -0.034 0.000 1.140 329 R CB 0.712 30.988 30.300 -0.041 0.000 1.377 329 R HN 0.469 nan 8.270 nan 0.000 0.541 330 D N 0.245 120.637 120.400 -0.014 0.000 2.500 330 D HA 0.034 4.674 4.640 0.000 0.000 0.217 330 D C 0.272 176.576 176.300 0.006 0.000 1.159 330 D CA -0.245 53.753 54.000 -0.003 0.000 0.828 330 D CB 0.207 41.011 40.800 0.007 0.000 1.039 330 D HN -0.098 nan 8.370 nan 0.000 0.512 331 V N 1.690 121.607 119.914 0.005 0.000 2.625 331 V HA -0.091 4.029 4.120 0.000 0.000 0.305 331 V C 0.836 176.928 176.094 -0.005 0.000 1.055 331 V CA 0.366 62.674 62.300 0.014 0.000 1.209 331 V CB -0.174 31.656 31.823 0.011 0.000 0.877 331 V HN 0.190 nan 8.190 nan 0.000 0.489 332 R N 4.353 124.848 120.500 -0.009 0.000 2.346 332 R HA 0.428 4.769 4.340 0.000 0.000 0.311 332 R C 0.385 176.575 176.300 -0.183 0.000 0.983 332 R CA -0.552 55.474 56.100 -0.123 0.000 0.880 332 R CB 0.734 30.932 30.300 -0.171 0.000 1.100 332 R HN 0.728 nan 8.270 nan 0.000 0.453 333 K N 2.351 122.618 120.400 -0.222 0.000 2.477 333 K HA 0.205 4.525 4.320 0.000 0.000 0.208 333 K C -0.830 175.663 176.600 -0.179 0.000 1.117 333 K CA -0.146 56.063 56.287 -0.130 0.000 1.039 333 K CB 1.695 34.179 32.500 -0.027 0.000 0.937 333 K HN 0.218 nan 8.250 nan 0.000 0.570 334 V N 1.961 121.660 119.914 -0.358 0.000 2.409 334 V HA 0.390 4.510 4.120 0.000 0.000 0.291 334 V C -1.311 174.530 176.094 -0.422 0.000 1.020 334 V CA -0.766 61.400 62.300 -0.223 0.000 0.848 334 V CB 0.794 32.561 31.823 -0.093 0.000 0.990 334 V HN 0.057 nan 8.190 nan 0.000 0.430 335 Y N 3.599 123.950 120.300 0.086 0.000 2.442 335 Y HA 0.566 5.116 4.550 0.000 0.000 0.344 335 Y C 0.181 176.138 175.900 0.095 0.000 0.976 335 Y CA -1.006 57.145 58.100 0.084 0.000 1.040 335 Y CB 1.890 40.403 38.460 0.088 0.000 1.228 335 Y HN 0.469 nan 8.280 nan 0.000 0.451 336 I N 2.861 123.588 120.570 0.261 0.000 2.517 336 I HA 0.030 4.200 4.170 0.000 0.000 0.285 336 I C 0.930 177.151 176.117 0.173 0.000 1.106 336 I CA 0.425 61.829 61.300 0.173 0.000 1.402 336 I CB 0.926 38.991 38.000 0.109 0.000 1.399 336 I HN 0.843 nan 8.210 nan 0.000 0.535 337 T N 0.188 114.847 114.554 0.175 0.000 3.022 337 T HA 0.156 4.507 4.350 0.000 0.000 0.250 337 T C 0.021 174.756 174.700 0.060 0.000 1.060 337 T CA -0.120 62.067 62.100 0.146 0.000 1.013 337 T CB -0.049 68.977 68.868 0.264 0.000 0.982 337 T HN 0.741 nan 8.240 nan 0.000 0.508 338 D N -0.690 119.749 120.400 0.066 0.000 2.738 338 D HA 0.097 4.737 4.640 0.000 0.000 0.308 338 D C -0.528 175.778 176.300 0.011 0.000 1.311 338 D CA -0.650 53.370 54.000 0.034 0.000 0.799 338 D CB 0.108 40.930 40.800 0.036 0.000 1.332 338 D HN -0.160 nan 8.370 nan 0.000 0.441 339 D N -1.012 119.365 120.400 -0.038 0.000 2.311 339 D HA -0.132 4.508 4.640 0.000 0.000 0.212 339 D C 0.212 176.206 176.300 -0.510 0.000 0.972 339 D CA 1.353 55.206 54.000 -0.244 0.000 0.887 339 D CB 0.261 40.898 40.800 -0.272 0.000 0.915 339 D HN 0.335 nan 8.370 nan 0.000 0.497 340 Y N -0.422 119.927 120.300 0.081 0.000 2.707 340 Y HA 0.135 4.685 4.550 0.000 0.000 0.249 340 Y C 0.455 176.466 175.900 0.185 0.000 1.166 340 Y CA -0.379 57.789 58.100 0.113 0.000 1.184 340 Y CB 0.902 39.437 38.460 0.124 0.000 1.240 340 Y HN -0.189 nan 8.280 nan 0.000 0.547 341 T N -1.847 112.856 114.554 0.248 0.000 2.868 341 T HA 0.918 5.268 4.350 0.000 0.000 0.306 341 T C -0.935 173.904 174.700 0.233 0.000 1.224 341 T CA -0.719 61.555 62.100 0.289 0.000 1.012 341 T CB 2.104 71.188 68.868 0.361 0.000 1.221 341 T HN 0.092 nan 8.240 nan 0.000 0.499 342 A N 1.435 124.403 122.820 0.248 0.000 2.539 342 A HA 0.950 5.270 4.320 0.000 0.000 0.296 342 A C -0.098 177.623 177.584 0.229 0.000 1.073 342 A CA -0.684 51.486 52.037 0.221 0.000 0.700 342 A CB 1.651 20.755 19.000 0.173 0.000 1.296 342 A HN 1.661 nan 8.150 nan 0.000 0.405 343 T N -1.154 113.535 114.554 0.225 0.000 2.893 343 T HA 0.795 5.145 4.350 0.000 0.000 0.291 343 T C -0.085 174.712 174.700 0.162 0.000 1.028 343 T CA -0.164 62.045 62.100 0.182 0.000 0.995 343 T CB 1.863 70.812 68.868 0.136 0.000 1.051 343 T HN 1.713 nan 8.240 nan 0.000 0.470 344 G N 1.805 110.680 108.800 0.126 0.000 2.609 344 G HA2 0.659 4.620 3.960 0.000 0.000 0.308 344 G HA3 0.659 4.620 3.960 0.000 0.000 0.308 344 G C -0.984 173.969 174.900 0.087 0.000 1.369 344 G CA -0.906 44.250 45.100 0.094 0.000 0.958 344 G HN 0.900 nan 8.290 nan 0.000 0.499 345 I N 1.680 122.298 120.570 0.080 0.000 2.433 345 I HA 0.592 4.762 4.170 0.000 0.000 0.292 345 I C 0.258 176.395 176.117 0.033 0.000 1.001 345 I CA -0.944 60.387 61.300 0.051 0.000 1.119 345 I CB 2.256 40.284 38.000 0.047 0.000 1.289 345 I HN 0.542 nan 8.210 nan 0.000 0.438 346 A N 4.547 127.378 122.820 0.019 0.000 2.318 346 A HA 0.973 5.293 4.320 0.000 0.000 0.324 346 A C 0.136 177.723 177.584 0.004 0.000 1.170 346 A CA 0.047 52.096 52.037 0.021 0.000 0.810 346 A CB 1.256 20.275 19.000 0.032 0.000 1.198 346 A HN 1.036 nan 8.150 nan 0.000 0.484 347 G N 0.124 108.938 108.800 0.023 0.000 2.291 347 G HA2 0.344 4.304 3.960 0.000 0.000 0.249 347 G HA3 0.344 4.304 3.960 0.000 0.000 0.249 347 G C -0.330 174.601 174.900 0.052 0.000 1.340 347 G CA -0.119 44.993 45.100 0.020 0.000 1.017 347 G HN 1.034 nan 8.290 nan 0.000 0.470 348 T N 1.605 116.168 114.554 0.016 0.000 2.928 348 T HA 0.440 4.790 4.350 0.000 0.000 0.305 348 T C 1.794 176.511 174.700 0.030 0.000 1.035 348 T CA 0.944 63.068 62.100 0.040 0.000 1.145 348 T CB 1.357 70.222 68.868 -0.006 0.000 0.963 348 T HN 1.534 nan 8.240 nan 0.000 0.545 349 A N 3.151 126.003 122.820 0.054 0.000 1.902 349 A HA 0.059 4.380 4.320 0.000 0.000 0.217 349 A C 2.513 180.128 177.584 0.051 0.000 1.181 349 A CA 1.610 53.677 52.037 0.050 0.000 0.623 349 A CB -1.021 18.009 19.000 0.049 0.000 0.818 349 A HN 0.942 nan 8.150 nan 0.000 0.443 350 A N -0.544 122.303 122.820 0.044 0.000 1.873 350 A HA 0.040 4.360 4.320 0.000 0.000 0.215 350 A C 2.216 179.833 177.584 0.055 0.000 1.186 350 A CA 1.712 53.779 52.037 0.050 0.000 0.616 350 A CB -0.935 18.090 19.000 0.042 0.000 0.823 350 A HN 0.410 nan 8.150 nan 0.000 0.442 351 V N 0.044 119.970 119.914 0.019 0.000 2.343 351 V HA -0.245 3.875 4.120 0.000 0.000 0.247 351 V C 3.034 179.113 176.094 -0.024 0.000 1.051 351 V CA 1.930 64.222 62.300 -0.013 0.000 1.036 351 V CB -1.386 30.354 31.823 -0.138 0.000 0.654 351 V HN 0.600 nan 8.190 nan 0.000 0.451 352 A N -0.314 122.484 122.820 -0.036 0.000 1.902 352 A HA -0.182 4.138 4.320 0.000 0.000 0.217 352 A C 2.487 180.152 177.584 0.136 0.000 1.181 352 A CA 2.083 54.126 52.037 0.010 0.000 0.623 352 A CB -0.815 18.201 19.000 0.027 0.000 0.818 352 A HN 0.345 nan 8.150 nan 0.000 0.443 353 V N 0.230 120.223 119.914 0.132 0.000 2.343 353 V HA -0.255 3.865 4.120 0.000 0.000 0.247 353 V C 2.241 178.405 176.094 0.117 0.000 1.051 353 V CA 2.733 65.115 62.300 0.136 0.000 1.036 353 V CB -0.610 31.280 31.823 0.111 0.000 0.654 353 V HN 0.724 nan 8.190 nan 0.000 0.451 354 E N -0.708 119.584 120.200 0.152 0.000 2.077 354 E HA -0.214 4.136 4.350 0.000 0.000 0.193 354 E C 2.089 178.818 176.600 0.216 0.000 0.989 354 E CA 1.665 58.162 56.400 0.163 0.000 0.800 354 E CB -0.266 29.549 29.700 0.191 0.000 0.746 354 E HN 0.643 nan 8.360 nan 0.000 0.452 355 F N 0.988 120.949 119.950 0.018 0.000 2.134 355 F HA -0.176 4.351 4.527 0.000 0.000 0.299 355 F C 2.411 178.235 175.800 0.039 0.000 1.097 355 F CA 1.154 59.162 58.000 0.013 0.000 1.264 355 F CB -0.783 38.202 39.000 -0.024 0.000 1.001 355 F HN -0.007 nan 8.300 nan 0.000 0.479 356 A N -0.373 122.580 122.820 0.222 0.000 1.902 356 A HA -0.219 4.101 4.320 0.000 0.000 0.217 356 A C 2.348 179.972 177.584 0.067 0.000 1.181 356 A CA 1.848 53.977 52.037 0.154 0.000 0.623 356 A CB -0.748 18.346 19.000 0.157 0.000 0.818 356 A HN 0.328 nan 8.150 nan 0.000 0.443 357 R N -1.034 119.458 120.500 -0.012 0.000 2.066 357 R HA -0.083 4.257 4.340 0.000 0.000 0.232 357 R C 2.076 178.386 176.300 0.017 0.000 1.131 357 R CA 1.528 57.602 56.100 -0.043 0.000 0.955 357 R CB -0.400 29.866 30.300 -0.056 0.000 0.851 357 R HN 0.431 nan 8.270 nan 0.000 0.432 358 L N -0.038 121.216 121.223 0.051 0.000 2.046 358 L HA -0.189 4.151 4.340 0.000 0.000 0.208 358 L C 2.001 178.936 176.870 0.109 0.000 1.077 358 L CA 1.768 56.657 54.840 0.081 0.000 0.747 358 L CB -0.787 41.272 42.059 -0.000 0.000 0.896 358 L HN 0.238 nan 8.230 nan 0.000 0.432 359 Y N 0.077 120.346 120.300 -0.051 0.000 2.224 359 Y HA -0.150 4.400 4.550 0.000 0.000 0.289 359 Y C 2.314 178.205 175.900 -0.016 0.000 1.146 359 Y CA 1.403 59.476 58.100 -0.045 0.000 1.182 359 Y CB -0.515 37.918 38.460 -0.045 0.000 0.983 359 Y HN 0.260 nan 8.280 nan 0.000 0.524 360 A N -1.110 121.717 122.820 0.011 0.000 1.968 360 A HA -0.071 4.249 4.320 0.000 0.000 0.217 360 A C 2.340 179.846 177.584 -0.130 0.000 1.169 360 A CA 1.580 53.556 52.037 -0.101 0.000 0.638 360 A CB -1.129 17.856 19.000 -0.024 0.000 0.812 360 A HN 0.300 nan 8.150 nan 0.000 0.446 361 V N 0.046 119.892 119.914 -0.113 0.000 2.358 361 V HA -0.245 3.875 4.120 0.000 0.000 0.246 361 V C 2.559 178.550 176.094 -0.172 0.000 1.047 361 V CA 2.377 64.551 62.300 -0.211 0.000 1.035 361 V CB -0.605 31.006 31.823 -0.352 0.000 0.658 361 V HN 0.795 nan 8.190 nan 0.000 0.452 362 E N 0.041 120.212 120.200 -0.049 0.000 2.097 362 E HA -0.259 4.091 4.350 0.000 0.000 0.196 362 E C 1.964 178.549 176.600 -0.025 0.000 1.000 362 E CA 1.604 58.028 56.400 0.039 0.000 0.804 362 E CB -0.239 29.491 29.700 0.050 0.000 0.740 362 E HN 0.356 nan 8.360 nan 0.000 0.454 363 L N 1.029 122.137 121.223 -0.192 0.000 2.005 363 L HA -0.079 4.261 4.340 0.000 0.000 0.207 363 L C 2.409 179.260 176.870 -0.031 0.000 1.072 363 L CA 2.161 56.891 54.840 -0.185 0.000 0.744 363 L CB -0.887 40.970 42.059 -0.337 0.000 0.895 363 L HN 0.291 nan 8.230 nan 0.000 0.433 364 E N -1.804 118.372 120.200 -0.041 0.000 2.204 364 E HA -0.275 4.075 4.350 0.000 0.000 0.194 364 E C 2.125 178.747 176.600 0.038 0.000 0.989 364 E CA 0.837 57.233 56.400 -0.006 0.000 0.824 364 E CB 0.035 29.710 29.700 -0.043 0.000 0.756 364 E HN 0.594 nan 8.360 nan 0.000 0.477 365 H N -1.015 118.015 119.070 -0.067 0.000 2.357 365 H HA -0.180 4.376 4.556 0.000 0.000 0.301 365 H C 1.769 177.111 175.328 0.025 0.000 1.082 365 H CA 2.083 58.098 56.048 -0.055 0.000 1.342 365 H CB -0.244 29.487 29.762 -0.052 0.000 1.389 365 H HN 0.281 nan 8.280 nan 0.000 0.511 366 Y N 0.893 121.231 120.300 0.063 0.000 2.293 366 Y HA -0.137 4.413 4.550 0.000 0.000 0.291 366 Y C 2.563 178.434 175.900 -0.049 0.000 1.137 366 Y CA 1.765 59.865 58.100 0.000 0.000 1.202 366 Y CB -0.020 38.451 38.460 0.018 0.000 0.990 366 Y HN 0.390 nan 8.280 nan 0.000 0.537 367 E N 0.207 120.509 120.200 0.171 0.000 2.072 367 E HA -0.209 4.141 4.350 0.000 0.000 0.191 367 E C 1.941 178.508 176.600 -0.055 0.000 0.985 367 E CA 1.289 57.736 56.400 0.079 0.000 0.801 367 E CB 0.004 29.752 29.700 0.079 0.000 0.750 367 E HN 0.478 nan 8.360 nan 0.000 0.452 368 K N 0.086 120.430 120.400 -0.094 0.000 2.103 368 K HA -0.054 4.266 4.320 0.000 0.000 0.204 368 K C 2.243 178.721 176.600 -0.204 0.000 1.052 368 K CA 0.794 57.000 56.287 -0.136 0.000 0.945 368 K CB 0.020 32.435 32.500 -0.142 0.000 0.722 368 K HN 0.197 nan 8.250 nan 0.000 0.443 369 L N 0.877 121.922 121.223 -0.297 0.000 2.109 369 L HA -0.123 4.217 4.340 0.000 0.000 0.207 369 L C 1.707 178.392 176.870 -0.308 0.000 1.086 369 L CA 0.998 55.643 54.840 -0.325 0.000 0.760 369 L CB -0.059 41.761 42.059 -0.398 0.000 0.910 369 L HN 0.125 nan 8.230 nan 0.000 0.437 370 E N -0.428 119.539 120.200 -0.388 0.000 2.481 370 E HA 0.122 4.472 4.350 0.000 0.000 0.198 370 E C 1.473 177.961 176.600 -0.187 0.000 1.027 370 E CA 0.687 56.874 56.400 -0.355 0.000 0.900 370 E CB 0.749 30.063 29.700 -0.643 0.000 0.993 370 E HN 0.407 nan 8.360 nan 0.000 0.482 371 G N 1.301 110.019 108.800 -0.136 0.000 2.196 371 G HA2 -0.284 3.676 3.960 0.000 0.000 0.268 371 G HA3 -0.284 3.676 3.960 0.000 0.000 0.268 371 G C 0.227 175.118 174.900 -0.015 0.000 0.975 371 G CA 0.792 45.853 45.100 -0.065 0.000 0.648 371 G HN 0.300 nan 8.290 nan 0.000 0.538 372 V N 1.227 121.148 119.914 0.012 0.000 2.932 372 V HA 0.746 4.867 4.120 0.000 0.000 0.307 372 V C -2.239 173.965 176.094 0.183 0.000 1.147 372 V CA -1.522 60.830 62.300 0.086 0.000 0.951 372 V CB 2.697 34.570 31.823 0.082 0.000 1.031 372 V HN 0.089 nan 8.190 nan 0.000 0.426 373 P HA 0.196 nan 4.420 nan 0.000 0.274 373 P C -0.635 176.762 177.300 0.162 0.000 1.237 373 P CA -0.361 62.848 63.100 0.181 0.000 0.793 373 P CB 0.764 32.551 31.700 0.145 0.000 0.977 374 L N 2.061 123.298 121.223 0.023 0.000 2.483 374 L HA 0.117 4.457 4.340 0.000 0.000 0.275 374 L C 1.444 178.299 176.870 -0.026 0.000 1.220 374 L CA 0.621 55.361 54.840 -0.167 0.000 0.833 374 L CB -0.475 41.371 42.059 -0.353 0.000 1.102 374 L HN 0.564 nan 8.230 nan 0.000 0.490 375 T N -0.476 114.054 114.554 -0.041 0.000 2.813 375 T HA 0.054 4.404 4.350 0.000 0.000 0.297 375 T C 1.220 175.944 174.700 0.041 0.000 1.036 375 T CA -0.193 61.935 62.100 0.047 0.000 1.044 375 T CB 0.177 69.047 68.868 0.003 0.000 0.993 375 T HN 0.387 nan 8.240 nan 0.000 0.535 376 F N 1.835 121.803 119.950 0.030 0.000 2.091 376 F HA -0.035 4.492 4.527 0.000 0.000 0.299 376 F C 2.632 178.406 175.800 -0.043 0.000 1.103 376 F CA 1.897 59.906 58.000 0.014 0.000 1.228 376 F CB -1.100 37.914 39.000 0.024 0.000 0.984 376 F HN 0.773 nan 8.300 nan 0.000 0.477 377 A N 0.019 122.790 122.820 -0.081 0.000 1.940 377 A HA -0.106 4.215 4.320 0.000 0.000 0.219 377 A C 2.492 179.896 177.584 -0.300 0.000 1.176 377 A CA 1.769 53.672 52.037 -0.223 0.000 0.631 377 A CB -1.788 17.152 19.000 -0.101 0.000 0.814 377 A HN 0.516 nan 8.150 nan 0.000 0.446 378 G N -0.481 108.185 108.800 -0.224 0.000 2.422 378 G HA2 -0.172 3.788 3.960 0.000 0.000 0.218 378 G HA3 -0.172 3.788 3.960 0.000 0.000 0.218 378 G C 1.635 176.380 174.900 -0.258 0.000 1.140 378 G CA 0.930 45.889 45.100 -0.235 0.000 0.775 378 G HN 0.590 nan 8.290 nan 0.000 0.545 379 K N -0.068 120.162 120.400 -0.284 0.000 2.097 379 K HA 0.052 4.372 4.320 0.000 0.000 0.206 379 K C 2.362 178.870 176.600 -0.154 0.000 1.049 379 K CA 0.788 56.950 56.287 -0.207 0.000 0.933 379 K CB -0.198 32.164 32.500 -0.230 0.000 0.717 379 K HN 0.316 nan 8.250 nan 0.000 0.442 380 I N 1.583 121.927 120.570 -0.376 0.000 2.179 380 I HA -0.288 3.882 4.170 0.000 0.000 0.242 380 I C 2.364 178.336 176.117 -0.242 0.000 1.088 380 I CA 0.960 62.078 61.300 -0.304 0.000 1.357 380 I CB -0.329 37.305 38.000 -0.610 0.000 1.051 380 I HN 0.245 nan 8.210 nan 0.000 0.409 381 N N 0.774 119.265 118.700 -0.348 0.000 2.205 381 N HA -0.226 4.514 4.740 0.000 0.000 0.186 381 N C 2.007 177.461 175.510 -0.092 0.000 1.015 381 N CA 1.366 54.273 53.050 -0.238 0.000 0.862 381 N CB -0.025 38.338 38.487 -0.208 0.000 0.986 381 N HN 0.201 nan 8.380 nan 0.000 0.429 382 R N 0.665 121.121 120.500 -0.072 0.000 2.062 382 R HA -0.008 4.332 4.340 0.000 0.000 0.229 382 R C 2.179 178.488 176.300 0.015 0.000 1.128 382 R CA 0.689 56.786 56.100 -0.004 0.000 0.960 382 R CB -0.744 29.564 30.300 0.013 0.000 0.855 382 R HN 0.138 nan 8.270 nan 0.000 0.432 383 L N 0.342 121.561 121.223 -0.007 0.000 2.083 383 L HA 0.010 4.351 4.340 0.000 0.000 0.209 383 L C 2.000 178.652 176.870 -0.364 0.000 1.083 383 L CA 2.132 56.763 54.840 -0.348 0.000 0.752 383 L CB -0.862 40.751 42.059 -0.744 0.000 0.899 383 L HN 0.274 nan 8.230 nan 0.000 0.433 384 A N -0.492 122.262 122.820 -0.110 0.000 1.933 384 A HA -0.173 4.147 4.320 0.000 0.000 0.218 384 A C 2.260 179.893 177.584 0.082 0.000 1.175 384 A CA 2.021 54.142 52.037 0.140 0.000 0.628 384 A CB -0.772 18.473 19.000 0.408 0.000 0.814 384 A HN 0.499 nan 8.150 nan 0.000 0.444 385 I N -0.769 119.821 120.570 0.032 0.000 2.202 385 I HA -0.283 3.887 4.170 0.000 0.000 0.242 385 I C 2.732 178.847 176.117 -0.004 0.000 1.091 385 I CA 1.390 62.706 61.300 0.027 0.000 1.368 385 I CB -0.275 37.733 38.000 0.013 0.000 1.058 385 I HN 0.327 nan 8.210 nan 0.000 0.410 386 M N -0.352 119.211 119.600 -0.062 0.000 2.080 386 M HA -0.216 4.264 4.480 0.000 0.000 0.260 386 M C 2.411 178.736 176.300 0.041 0.000 1.068 386 M CA 1.648 56.876 55.300 -0.120 0.000 1.109 386 M CB -0.501 31.918 32.600 -0.301 0.000 1.342 386 M HN 0.109 nan 8.290 nan 0.000 0.405 387 V N 0.141 120.098 119.914 0.072 0.000 2.237 387 V HA -0.293 3.827 4.120 0.000 0.000 0.245 387 V C 2.470 178.644 176.094 0.132 0.000 1.046 387 V CA 1.987 64.385 62.300 0.163 0.000 1.007 387 V CB -0.839 31.008 31.823 0.040 0.000 0.638 387 V HN 0.484 nan 8.190 nan 0.000 0.445 388 R N 0.470 121.033 120.500 0.105 0.000 2.117 388 R HA -0.173 4.167 4.340 0.000 0.000 0.243 388 R C 1.982 178.326 176.300 0.074 0.000 1.143 388 R CA 1.785 57.941 56.100 0.093 0.000 0.968 388 R CB -0.724 29.633 30.300 0.096 0.000 0.863 388 R HN 0.573 nan 8.270 nan 0.000 0.444 389 G N -0.431 108.410 108.800 0.067 0.000 3.061 389 G HA2 -0.170 3.790 3.960 0.000 0.000 0.208 389 G HA3 -0.170 3.790 3.960 0.000 0.000 0.208 389 G C 0.747 175.692 174.900 0.075 0.000 1.175 389 G CA 0.118 45.248 45.100 0.051 0.000 0.812 389 G HN 0.365 nan 8.290 nan 0.000 0.523 390 N N -0.480 118.286 118.700 0.110 0.000 2.159 390 N HA 0.078 4.818 4.740 0.000 0.000 0.217 390 N C 1.680 177.225 175.510 0.059 0.000 1.223 390 N CA -0.367 52.754 53.050 0.119 0.000 0.896 390 N CB 0.117 38.738 38.487 0.222 0.000 1.064 390 N HN 0.076 nan 8.380 nan 0.000 0.518 391 L N 0.724 121.977 121.223 0.051 0.000 2.081 391 L HA 0.001 4.341 4.340 0.000 0.000 0.212 391 L C 1.931 178.811 176.870 0.017 0.000 1.080 391 L CA 2.105 56.963 54.840 0.031 0.000 0.754 391 L CB -0.899 41.181 42.059 0.033 0.000 0.893 391 L HN 0.213 nan 8.230 nan 0.000 0.433 392 A N -0.858 121.973 122.820 0.018 0.000 1.897 392 A HA 0.012 4.333 4.320 0.000 0.000 0.215 392 A C 2.440 180.027 177.584 0.005 0.000 1.181 392 A CA 1.544 53.587 52.037 0.010 0.000 0.620 392 A CB -1.044 17.962 19.000 0.010 0.000 0.821 392 A HN 0.555 nan 8.150 nan 0.000 0.443 393 A N -0.009 122.817 122.820 0.011 0.000 1.898 393 A HA 0.185 4.505 4.320 0.000 0.000 0.216 393 A C 2.464 180.041 177.584 -0.011 0.000 1.181 393 A CA 1.940 53.979 52.037 0.004 0.000 0.620 393 A CB -1.002 18.009 19.000 0.018 0.000 0.819 393 A HN 1.073 nan 8.150 nan 0.000 0.442 394 A N -1.122 121.689 122.820 -0.015 0.000 2.070 394 A HA -0.080 4.240 4.320 0.000 0.000 0.220 394 A C 2.058 179.625 177.584 -0.028 0.000 1.159 394 A CA 1.724 53.741 52.037 -0.033 0.000 0.656 394 A CB -0.450 18.529 19.000 -0.034 0.000 0.800 394 A HN 0.435 nan 8.150 nan 0.000 0.453 395 M N -0.619 118.971 119.600 -0.017 0.000 2.319 395 M HA -0.059 4.421 4.480 0.000 0.000 0.265 395 M C 1.365 177.652 176.300 -0.022 0.000 1.068 395 M CA 1.098 56.388 55.300 -0.017 0.000 1.118 395 M CB -0.895 31.700 32.600 -0.009 0.000 1.395 395 M HN 0.518 nan 8.290 nan 0.000 0.435 396 Q N -0.603 119.184 119.800 -0.022 0.000 2.222 396 Q HA 0.282 4.622 4.340 0.000 0.000 0.206 396 Q C 1.062 177.041 176.000 -0.035 0.000 0.877 396 Q CA 0.333 56.122 55.803 -0.024 0.000 0.958 396 Q CB 0.416 29.144 28.738 -0.016 0.000 1.075 396 Q HN 0.682 nan 8.270 nan 0.000 0.483 397 G N 0.910 109.682 108.800 -0.046 0.000 2.234 397 G HA2 -0.277 3.683 3.960 0.000 0.000 0.235 397 G HA3 -0.277 3.683 3.960 0.000 0.000 0.235 397 G C 0.408 175.268 174.900 -0.067 0.000 0.997 397 G CA -0.352 44.708 45.100 -0.066 0.000 0.623 397 G HN 0.359 nan 8.290 nan 0.000 0.514 398 L N 1.529 122.722 121.223 -0.050 0.000 2.821 398 L HA 0.424 4.764 4.340 0.000 0.000 0.239 398 L C 0.826 177.646 176.870 -0.084 0.000 1.391 398 L CA -0.476 54.333 54.840 -0.052 0.000 1.231 398 L CB -0.109 41.933 42.059 -0.029 0.000 1.598 398 L HN 0.321 nan 8.230 nan 0.000 0.428 399 L N 1.634 122.803 121.223 -0.089 0.000 2.331 399 L HA 0.509 4.849 4.340 0.000 0.000 0.278 399 L C 0.253 177.030 176.870 -0.156 0.000 1.106 399 L CA 0.235 55.011 54.840 -0.107 0.000 0.824 399 L CB 1.030 43.045 42.059 -0.073 0.000 1.142 399 L HN 0.239 nan 8.230 nan 0.000 0.443 400 A N 6.031 128.704 122.820 -0.245 0.000 2.466 400 A HA 0.567 4.887 4.320 0.000 0.000 0.291 400 A C -1.306 176.141 177.584 -0.228 0.000 1.234 400 A CA -0.430 51.405 52.037 -0.336 0.000 0.752 400 A CB 0.479 18.999 19.000 -0.800 0.000 1.153 400 A HN 0.589 nan 8.150 nan 0.000 0.458 401 L N 5.516 126.678 121.223 -0.100 0.000 2.272 401 L HA 0.455 4.795 4.340 0.000 0.000 0.284 401 L C -2.095 174.789 176.870 0.023 0.000 1.045 401 L CA -1.547 53.285 54.840 -0.014 0.000 0.842 401 L CB 1.278 43.349 42.059 0.020 0.000 1.224 401 L HN 0.454 nan 8.230 nan 0.000 0.430 402 P HA 0.252 nan 4.420 nan 0.000 0.284 402 P C -1.316 176.119 177.300 0.224 0.000 1.258 402 P CA -0.701 62.440 63.100 0.068 0.000 0.824 402 P CB 2.163 33.816 31.700 -0.077 0.000 1.038 403 L N 2.950 124.284 121.223 0.185 0.000 2.356 403 L HA 0.523 4.864 4.340 0.000 0.000 0.277 403 L C -1.070 175.937 176.870 0.228 0.000 0.996 403 L CA -0.890 54.081 54.840 0.219 0.000 0.822 403 L CB 1.361 43.509 42.059 0.149 0.000 1.256 403 L HN 0.221 nan 8.230 nan 0.000 0.413 404 L N 4.928 126.329 121.223 0.296 0.000 2.322 404 L HA 0.927 5.267 4.340 0.000 0.000 0.281 404 L C -0.747 176.293 176.870 0.284 0.000 1.014 404 L CA -0.110 54.903 54.840 0.288 0.000 0.815 404 L CB 1.607 43.880 42.059 0.356 0.000 1.247 404 L HN 0.743 nan 8.230 nan 0.000 0.421 405 A N 3.319 126.300 122.820 0.269 0.000 2.343 405 A HA 0.936 5.256 4.320 0.000 0.000 0.316 405 A C -0.332 177.428 177.584 0.292 0.000 1.104 405 A CA 0.109 52.292 52.037 0.244 0.000 0.768 405 A CB 1.261 20.374 19.000 0.188 0.000 1.213 405 A HN 0.967 nan 8.150 nan 0.000 0.456 406 G N -0.228 108.720 108.800 0.247 0.000 2.704 406 G HA2 0.524 4.484 3.960 0.000 0.000 0.293 406 G HA3 0.524 4.484 3.960 0.000 0.000 0.293 406 G C -1.919 172.986 174.900 0.009 0.000 1.421 406 G CA -0.435 44.813 45.100 0.246 0.000 0.870 406 G HN 0.807 nan 8.290 nan 0.000 0.492 407 Y N 1.167 121.462 120.300 -0.008 0.000 2.335 407 Y HA 0.515 5.065 4.550 0.000 0.000 0.338 407 Y C -0.735 175.037 175.900 -0.214 0.000 0.977 407 Y CA -0.800 57.244 58.100 -0.094 0.000 1.114 407 Y CB 1.951 40.467 38.460 0.093 0.000 1.182 407 Y HN 0.452 nan 8.280 nan 0.000 0.463 408 D N 6.639 126.765 120.400 -0.456 0.000 2.359 408 D HA 0.102 4.742 4.640 0.000 0.000 0.230 408 D C 1.137 177.286 176.300 -0.252 0.000 1.118 408 D CA -0.278 53.528 54.000 -0.323 0.000 0.844 408 D CB 0.648 41.214 40.800 -0.391 0.000 1.059 408 D HN 0.707 nan 8.370 nan 0.000 0.493 409 I N 1.456 121.869 120.570 -0.262 0.000 2.286 409 I HA -0.173 3.997 4.170 0.000 0.000 0.248 409 I C 0.824 176.744 176.117 -0.330 0.000 1.115 409 I CA 1.071 62.159 61.300 -0.353 0.000 1.392 409 I CB -0.466 37.134 38.000 -0.666 0.000 1.065 409 I HN 0.325 nan 8.210 nan 0.000 0.418 410 H N 1.661 120.695 119.070 -0.060 0.000 2.539 410 H HA 0.487 5.043 4.556 0.000 0.000 0.267 410 H C 1.226 176.522 175.328 -0.053 0.000 0.982 410 H CA 0.088 56.113 56.048 -0.039 0.000 1.146 410 H CB -0.064 29.688 29.762 -0.016 0.000 1.382 410 H HN 0.457 nan 8.280 nan 0.000 0.577 411 A N 0.913 123.713 122.820 -0.034 0.000 2.483 411 A HA 0.095 4.415 4.320 0.000 0.000 0.238 411 A C 1.759 179.311 177.584 -0.053 0.000 1.070 411 A CA 0.284 52.275 52.037 -0.077 0.000 0.770 411 A CB 0.219 19.099 19.000 -0.199 0.000 1.008 411 A HN 0.516 nan 8.150 nan 0.000 0.497 412 S N 0.754 116.429 115.700 -0.041 0.000 2.368 412 S HA -0.115 4.355 4.470 0.000 0.000 0.225 412 S C 0.371 174.951 174.600 -0.033 0.000 1.030 412 S CA 1.297 59.482 58.200 -0.024 0.000 0.999 412 S CB -0.604 62.584 63.200 -0.019 0.000 0.844 412 S HN 0.949 nan 8.310 nan 0.000 0.459 413 D N -0.095 120.271 120.400 -0.058 0.000 2.619 413 D HA 0.533 5.173 4.640 0.000 0.000 0.241 413 D C -2.628 173.617 176.300 -0.092 0.000 1.087 413 D CA -2.465 51.504 54.000 -0.053 0.000 0.851 413 D CB 1.506 42.282 40.800 -0.040 0.000 1.474 413 D HN -0.127 nan 8.370 nan 0.000 0.478 414 P HA -0.153 nan 4.420 nan 0.000 0.217 414 P C 1.261 178.502 177.300 -0.098 0.000 1.150 414 P CA 1.277 64.356 63.100 -0.037 0.000 0.832 414 P CB 0.206 31.960 31.700 0.091 0.000 0.787 415 Q N -0.202 119.562 119.800 -0.060 0.000 2.084 415 Q HA -0.101 4.239 4.340 0.000 0.000 0.202 415 Q C 1.936 177.867 176.000 -0.116 0.000 0.978 415 Q CA 2.030 57.795 55.803 -0.062 0.000 0.844 415 Q CB -1.580 27.143 28.738 -0.025 0.000 0.898 415 Q HN 0.384 nan 8.270 nan 0.000 0.426 416 S N -0.712 114.910 115.700 -0.130 0.000 2.577 416 S HA 0.400 4.870 4.470 0.000 0.000 0.219 416 S C 1.719 176.172 174.600 -0.245 0.000 0.962 416 S CA 0.272 58.385 58.200 -0.144 0.000 0.921 416 S CB 0.237 63.380 63.200 -0.095 0.000 0.789 416 S HN 0.307 nan 8.310 nan 0.000 0.497 417 A N 1.822 124.416 122.820 -0.376 0.000 1.933 417 A HA 0.332 4.652 4.320 0.000 0.000 0.218 417 A C 1.565 178.732 177.584 -0.695 0.000 1.175 417 A CA 0.887 52.531 52.037 -0.655 0.000 0.628 417 A CB -1.465 16.840 19.000 -1.158 0.000 0.814 417 A HN 0.722 nan 8.150 nan 0.000 0.444 418 G N -0.126 108.354 108.800 -0.533 0.000 2.432 418 G HA2 0.430 4.390 3.960 0.000 0.000 0.239 418 G HA3 0.430 4.390 3.960 0.000 0.000 0.239 418 G C -0.073 174.662 174.900 -0.276 0.000 1.291 418 G CA -0.414 44.477 45.100 -0.349 0.000 0.863 418 G HN 0.359 nan 8.290 nan 0.000 0.560 419 R N 1.036 121.389 120.500 -0.245 0.000 2.686 419 R HA 0.486 4.826 4.340 0.000 0.000 0.283 419 R C -0.993 175.314 176.300 0.011 0.000 0.978 419 R CA -0.746 55.240 56.100 -0.190 0.000 0.897 419 R CB 2.350 32.330 30.300 -0.534 0.000 1.192 419 R HN 0.460 nan 8.270 nan 0.000 0.457 420 I N 2.075 122.681 120.570 0.061 0.000 2.499 420 I HA 0.395 4.565 4.170 0.000 0.000 0.288 420 I C -0.669 175.520 176.117 0.120 0.000 1.048 420 I CA -1.012 60.352 61.300 0.106 0.000 1.062 420 I CB 2.397 40.431 38.000 0.058 0.000 1.238 420 I HN 0.106 nan 8.210 nan 0.000 0.426 421 V N 4.448 124.456 119.914 0.157 0.000 2.638 421 V HA 0.518 4.638 4.120 0.000 0.000 0.306 421 V C -0.158 175.926 176.094 -0.017 0.000 1.052 421 V CA -0.573 61.768 62.300 0.068 0.000 0.885 421 V CB 2.022 33.908 31.823 0.106 0.000 0.999 421 V HN 0.839 nan 8.190 nan 0.000 0.424 422 S N 3.437 119.040 115.700 -0.161 0.000 2.578 422 S HA 0.881 5.351 4.470 0.000 0.000 0.301 422 S C -1.080 173.288 174.600 -0.387 0.000 1.091 422 S CA -0.632 57.505 58.200 -0.105 0.000 1.032 422 S CB 1.702 64.879 63.200 -0.038 0.000 1.064 422 S HN 0.349 nan 8.310 nan 0.000 0.508 423 F N 1.153 121.149 119.950 0.076 0.000 2.520 423 F HA 0.434 4.962 4.527 0.000 0.000 0.322 423 F C 0.249 176.072 175.800 0.038 0.000 1.103 423 F CA -0.789 57.260 58.000 0.082 0.000 0.926 423 F CB 1.681 40.731 39.000 0.084 0.000 1.154 423 F HN 0.746 nan 8.300 nan 0.000 0.453 424 D N 1.285 121.777 120.400 0.152 0.000 2.423 424 D HA 0.421 5.061 4.640 0.000 0.000 0.255 424 D C 0.910 177.279 176.300 0.115 0.000 1.174 424 D CA -0.551 53.501 54.000 0.087 0.000 1.008 424 D CB 0.904 41.718 40.800 0.023 0.000 1.101 424 D HN 0.524 nan 8.370 nan 0.000 0.516 425 A N -0.027 122.832 122.820 0.065 0.000 2.125 425 A HA 0.117 4.437 4.320 0.000 0.000 0.219 425 A C 1.935 179.558 177.584 0.064 0.000 1.156 425 A CA 1.582 53.651 52.037 0.053 0.000 0.671 425 A CB -1.038 17.975 19.000 0.023 0.000 0.794 425 A HN 0.681 nan 8.150 nan 0.000 0.459 426 A N -2.171 120.690 122.820 0.068 0.000 2.275 426 A HA 0.448 4.768 4.320 0.000 0.000 0.212 426 A C 1.703 179.354 177.584 0.112 0.000 1.201 426 A CA 1.070 53.148 52.037 0.069 0.000 0.843 426 A CB -0.650 18.375 19.000 0.043 0.000 0.873 426 A HN 1.746 nan 8.150 nan 0.000 0.492 427 G N -1.493 107.410 108.800 0.172 0.000 2.194 427 G HA2 -0.066 3.894 3.960 0.000 0.000 0.236 427 G HA3 -0.066 3.894 3.960 0.000 0.000 0.236 427 G C 0.811 175.914 174.900 0.339 0.000 0.987 427 G CA 0.109 45.375 45.100 0.276 0.000 0.635 427 G HN 1.482 nan 8.290 nan 0.000 0.520 428 G N 0.912 109.809 108.800 0.161 0.000 2.305 428 G HA2 0.410 4.371 3.960 0.000 0.000 0.243 428 G HA3 0.410 4.371 3.960 0.000 0.000 0.243 428 G C 0.575 175.458 174.900 -0.028 0.000 1.288 428 G CA 0.594 45.694 45.100 -0.001 0.000 0.901 428 G HN 1.046 nan 8.290 nan 0.000 0.516 429 W N 1.937 123.148 121.300 -0.147 0.000 2.706 429 W HA 0.668 5.328 4.660 0.000 0.000 0.346 429 W C -0.962 175.370 176.519 -0.312 0.000 1.071 429 W CA -1.793 55.270 57.345 -0.470 0.000 1.206 429 W CB 1.360 30.463 29.460 -0.595 0.000 1.413 429 W HN 0.463 nan 8.180 nan 0.000 0.542 430 N N 1.405 119.959 118.700 -0.243 0.000 2.336 430 N HA 0.400 5.140 4.740 0.000 0.000 0.290 430 N C -1.690 173.814 175.510 -0.010 0.000 1.058 430 N CA -0.560 52.365 53.050 -0.209 0.000 0.865 430 N CB 1.914 40.269 38.487 -0.219 0.000 1.581 430 N HN 0.452 nan 8.380 nan 0.000 0.480 431 I N 2.168 122.794 120.570 0.093 0.000 2.379 431 I HA 0.131 4.301 4.170 0.000 0.000 0.290 431 I C 0.304 176.432 176.117 0.018 0.000 1.063 431 I CA -0.400 60.980 61.300 0.133 0.000 1.351 431 I CB 0.695 38.821 38.000 0.209 0.000 1.410 431 I HN 0.401 nan 8.210 nan 0.000 0.505 432 E N 6.835 127.030 120.200 -0.008 0.000 2.220 432 E HA 0.005 4.355 4.350 0.000 0.000 0.272 432 E C 0.658 177.208 176.600 -0.083 0.000 1.099 432 E CA 0.154 56.511 56.400 -0.071 0.000 0.907 432 E CB 0.840 30.484 29.700 -0.093 0.000 1.022 432 E HN 0.441 nan 8.360 nan 0.000 0.428 433 E N 2.590 122.731 120.200 -0.099 0.000 2.190 433 E HA -0.078 4.272 4.350 0.000 0.000 0.191 433 E C 1.131 177.658 176.600 -0.123 0.000 0.978 433 E CA 0.315 56.664 56.400 -0.085 0.000 0.839 433 E CB 0.300 29.962 29.700 -0.063 0.000 0.787 433 E HN 0.472 nan 8.360 nan 0.000 0.473 434 E N 0.040 120.109 120.200 -0.217 0.000 2.273 434 E HA -0.174 4.176 4.350 0.000 0.000 0.198 434 E C 1.301 177.681 176.600 -0.368 0.000 1.002 434 E CA 1.241 57.451 56.400 -0.317 0.000 0.828 434 E CB 0.050 29.431 29.700 -0.532 0.000 0.747 434 E HN 0.436 nan 8.360 nan 0.000 0.491 435 G N 0.078 108.681 108.800 -0.328 0.000 2.253 435 G HA2 -0.225 3.735 3.960 0.000 0.000 0.209 435 G HA3 -0.225 3.735 3.960 0.000 0.000 0.209 435 G C 0.018 174.762 174.900 -0.261 0.000 0.997 435 G CA 0.129 45.093 45.100 -0.226 0.000 0.640 435 G HN 0.299 nan 8.290 nan 0.000 0.496 436 Y N -1.452 118.669 120.300 -0.299 0.000 2.638 436 Y HA 0.882 5.432 4.550 0.000 0.000 0.335 436 Y C -0.713 175.119 175.900 -0.112 0.000 1.155 436 Y CA -1.231 56.745 58.100 -0.207 0.000 1.046 436 Y CB 1.123 39.400 38.460 -0.305 0.000 1.303 436 Y HN 0.447 nan 8.280 nan 0.000 0.460 437 Q N 1.350 121.210 119.800 0.100 0.000 2.633 437 Q HA 0.863 5.203 4.340 0.000 0.000 0.289 437 Q C -2.107 173.958 176.000 0.109 0.000 0.940 437 Q CA -0.118 55.718 55.803 0.054 0.000 0.785 437 Q CB 2.448 31.182 28.738 -0.007 0.000 1.467 437 Q HN 1.424 nan 8.270 nan 0.000 0.401 438 A N 0.667 123.537 122.820 0.082 0.000 2.594 438 A HA 0.880 5.200 4.320 0.000 0.000 0.295 438 A C -1.375 176.242 177.584 0.055 0.000 1.071 438 A CA 0.005 52.089 52.037 0.078 0.000 0.685 438 A CB 1.304 20.354 19.000 0.084 0.000 1.285 438 A HN 1.374 nan 8.150 nan 0.000 0.405 439 V N -1.589 118.359 119.914 0.056 0.000 3.114 439 V HA 1.035 5.155 4.120 0.000 0.000 0.308 439 V C 0.224 176.344 176.094 0.042 0.000 1.168 439 V CA 0.049 62.377 62.300 0.046 0.000 1.015 439 V CB 0.964 32.823 31.823 0.060 0.000 1.050 439 V HN 2.942 nan 8.190 nan 0.000 0.433 440 G N 1.966 110.786 108.800 0.034 0.000 2.434 440 G HA2 0.136 4.096 3.960 0.000 0.000 0.671 440 G HA3 0.136 4.096 3.960 0.000 0.000 0.671 440 G C 0.496 175.417 174.900 0.034 0.000 1.280 440 G CA 0.360 45.482 45.100 0.037 0.000 0.975 440 G HN 2.262 nan 8.290 nan 0.000 0.510 441 S N -1.236 114.493 115.700 0.047 0.000 2.447 441 S HA 0.217 4.687 4.470 0.000 0.000 0.233 441 S C 1.959 176.604 174.600 0.076 0.000 1.006 441 S CA 1.856 60.089 58.200 0.055 0.000 0.957 441 S CB 0.164 63.404 63.200 0.066 0.000 0.773 441 S HN 2.114 nan 8.310 nan 0.000 0.507 442 G N 1.170 110.028 108.800 0.098 0.000 3.575 442 G HA2 0.267 4.227 3.960 0.000 0.000 0.273 442 G HA3 0.267 4.227 3.960 0.000 0.000 0.273 442 G C 1.153 176.115 174.900 0.103 0.000 1.053 442 G CA 0.310 45.530 45.100 0.199 0.000 0.803 442 G HN 0.586 nan 8.290 nan 0.000 0.528 443 S N 0.442 116.154 115.700 0.020 0.000 2.383 443 S HA -0.134 4.336 4.470 0.000 0.000 0.229 443 S C 2.186 176.754 174.600 -0.053 0.000 1.030 443 S CA 0.930 59.133 58.200 0.005 0.000 1.002 443 S CB -0.233 62.968 63.200 0.002 0.000 0.829 443 S HN 0.110 nan 8.310 nan 0.000 0.467 444 L N 0.426 121.526 121.223 -0.205 0.000 2.056 444 L HA 0.147 4.487 4.340 0.000 0.000 0.207 444 L C 2.329 179.054 176.870 -0.241 0.000 1.078 444 L CA 1.520 56.191 54.840 -0.282 0.000 0.749 444 L CB -1.135 40.638 42.059 -0.477 0.000 0.901 444 L HN 0.263 nan 8.230 nan 0.000 0.433 445 F N -0.525 119.436 119.950 0.017 0.000 2.134 445 F HA -0.193 4.334 4.527 0.000 0.000 0.299 445 F C 2.490 178.300 175.800 0.016 0.000 1.097 445 F CA 1.045 59.052 58.000 0.012 0.000 1.264 445 F CB -1.506 37.495 39.000 0.001 0.000 1.001 445 F HN 0.080 nan 8.300 nan 0.000 0.479 446 A N -0.211 122.718 122.820 0.180 0.000 1.902 446 A HA -0.193 4.127 4.320 0.000 0.000 0.217 446 A C 2.277 179.902 177.584 0.068 0.000 1.181 446 A CA 1.660 53.767 52.037 0.115 0.000 0.623 446 A CB -0.688 18.373 19.000 0.102 0.000 0.818 446 A HN 0.317 nan 8.150 nan 0.000 0.443 447 K N -0.365 120.078 120.400 0.072 0.000 2.057 447 K HA -0.080 4.240 4.320 0.000 0.000 0.207 447 K C 2.379 179.010 176.600 0.053 0.000 1.049 447 K CA 1.458 57.806 56.287 0.102 0.000 0.931 447 K CB -0.165 32.409 32.500 0.125 0.000 0.714 447 K HN 0.428 nan 8.250 nan 0.000 0.440 448 S N 0.123 115.855 115.700 0.052 0.000 2.399 448 S HA -0.137 4.333 4.470 0.000 0.000 0.231 448 S C 1.934 176.548 174.600 0.023 0.000 1.022 448 S CA 1.371 59.601 58.200 0.049 0.000 0.983 448 S CB -0.164 63.080 63.200 0.073 0.000 0.803 448 S HN 0.352 nan 8.310 nan 0.000 0.480 449 S N 1.269 116.987 115.700 0.030 0.000 2.345 449 S HA -0.035 4.435 4.470 0.000 0.000 0.220 449 S C 1.939 176.496 174.600 -0.071 0.000 1.031 449 S CA 1.151 59.359 58.200 0.013 0.000 0.996 449 S CB -0.335 62.895 63.200 0.050 0.000 0.882 449 S HN 0.446 nan 8.310 nan 0.000 0.445 450 M N 1.016 120.510 119.600 -0.177 0.000 2.159 450 M HA -0.102 4.378 4.480 0.000 0.000 0.263 450 M C 2.349 178.333 176.300 -0.526 0.000 1.063 450 M CA 1.605 56.659 55.300 -0.411 0.000 1.110 450 M CB -0.390 31.772 32.600 -0.731 0.000 1.374 450 M HN 0.340 nan 8.290 nan 0.000 0.411 451 K N 0.401 120.549 120.400 -0.420 0.000 2.160 451 K HA -0.204 4.116 4.320 0.000 0.000 0.206 451 K C 1.793 178.376 176.600 -0.028 0.000 1.047 451 K CA 1.295 57.497 56.287 -0.142 0.000 0.930 451 K CB 0.171 32.696 32.500 0.041 0.000 0.720 451 K HN 0.147 nan 8.250 nan 0.000 0.450 452 K N 0.214 120.596 120.400 -0.031 0.000 2.166 452 K HA 0.044 4.364 4.320 0.000 0.000 0.201 452 K C 2.005 178.613 176.600 0.013 0.000 1.052 452 K CA 0.659 56.952 56.287 0.009 0.000 0.969 452 K CB 0.069 32.577 32.500 0.013 0.000 0.761 452 K HN 0.226 nan 8.250 nan 0.000 0.459 453 L N -0.006 121.213 121.223 -0.006 0.000 2.492 453 L HA -0.042 4.298 4.340 0.000 0.000 0.223 453 L C 2.178 179.081 176.870 0.054 0.000 1.132 453 L CA 0.322 55.169 54.840 0.012 0.000 0.850 453 L CB -0.394 41.665 42.059 0.001 0.000 0.966 453 L HN 0.030 nan 8.230 nan 0.000 0.454 454 Y N 1.754 121.993 120.300 -0.101 0.000 2.165 454 Y HA -0.324 4.226 4.550 0.000 0.000 0.286 454 Y C 2.933 178.841 175.900 0.013 0.000 1.155 454 Y CA 1.334 59.404 58.100 -0.050 0.000 1.164 454 Y CB -0.397 38.041 38.460 -0.036 0.000 0.978 454 Y HN 0.296 nan 8.280 nan 0.000 0.513 455 S N -0.538 115.140 115.700 -0.035 0.000 2.440 455 S HA -0.273 4.197 4.470 0.000 0.000 0.240 455 S C 1.566 176.093 174.600 -0.123 0.000 1.014 455 S CA 1.522 59.660 58.200 -0.103 0.000 0.980 455 S CB -0.629 62.560 63.200 -0.017 0.000 0.775 455 S HN 0.690 nan 8.310 nan 0.000 0.499 456 Q N 0.628 120.375 119.800 -0.090 0.000 2.444 456 Q HA 0.213 4.553 4.340 0.000 0.000 0.206 456 Q C -0.419 175.524 176.000 -0.095 0.000 0.948 456 Q CA 0.081 55.841 55.803 -0.072 0.000 0.946 456 Q CB 0.103 28.817 28.738 -0.040 0.000 1.027 456 Q HN 0.425 nan 8.270 nan 0.000 0.513 457 V N 1.431 121.243 119.914 -0.171 0.000 2.406 457 V HA 0.093 4.214 4.120 0.000 0.000 0.272 457 V C 0.938 176.960 176.094 -0.120 0.000 1.043 457 V CA 0.424 62.641 62.300 -0.138 0.000 0.915 457 V CB 1.202 32.947 31.823 -0.130 0.000 0.988 457 V HN 0.325 nan 8.190 nan 0.000 0.466 458 T N -0.391 114.130 114.554 -0.056 0.000 3.041 458 T HA 0.315 4.665 4.350 0.000 0.000 0.276 458 T C -0.025 174.692 174.700 0.029 0.000 0.948 458 T CA 0.336 62.425 62.100 -0.019 0.000 0.885 458 T CB 0.082 68.933 68.868 -0.027 0.000 1.175 458 T HN 0.765 nan 8.240 nan 0.000 0.529 459 D N -1.181 119.210 120.400 -0.016 0.000 2.779 459 D HA 0.476 5.116 4.640 0.000 0.000 0.331 459 D C 1.276 177.289 176.300 -0.478 0.000 1.331 459 D CA -0.439 53.518 54.000 -0.072 0.000 0.866 459 D CB 0.176 40.938 40.800 -0.062 0.000 1.409 459 D HN -0.077 nan 8.370 nan 0.000 0.486 460 G N -1.093 107.255 108.800 -0.753 0.000 2.471 460 G HA2 -0.156 3.804 3.960 0.000 0.000 0.219 460 G HA3 -0.156 3.804 3.960 0.000 0.000 0.219 460 G C 0.690 175.316 174.900 -0.458 0.000 1.125 460 G CA 0.793 45.263 45.100 -1.050 0.000 0.775 460 G HN 0.480 nan 8.290 nan 0.000 0.548 461 D N 0.511 120.750 120.400 -0.268 0.000 2.201 461 D HA -0.059 4.581 4.640 0.000 0.000 0.209 461 D C 2.962 179.185 176.300 -0.128 0.000 0.961 461 D CA 1.251 55.156 54.000 -0.158 0.000 0.861 461 D CB -0.003 40.732 40.800 -0.107 0.000 0.997 461 D HN 0.421 nan 8.370 nan 0.000 0.486 462 S N 0.363 115.989 115.700 -0.124 0.000 2.382 462 S HA -0.086 4.384 4.470 0.000 0.000 0.228 462 S C 2.219 176.782 174.600 -0.062 0.000 1.027 462 S CA 1.313 59.464 58.200 -0.081 0.000 0.991 462 S CB -0.846 62.313 63.200 -0.069 0.000 0.823 462 S HN 0.220 nan 8.310 nan 0.000 0.469 463 G N 1.857 110.601 108.800 -0.093 0.000 2.402 463 G HA2 -0.091 3.869 3.960 0.000 0.000 0.216 463 G HA3 -0.091 3.869 3.960 0.000 0.000 0.216 463 G C 1.359 176.262 174.900 0.006 0.000 1.162 463 G CA 0.900 45.997 45.100 -0.005 0.000 0.777 463 G HN 0.465 nan 8.290 nan 0.000 0.539 464 L N 0.451 121.641 121.223 -0.055 0.000 2.083 464 L HA 0.118 4.458 4.340 0.000 0.000 0.209 464 L C 2.645 179.511 176.870 -0.006 0.000 1.083 464 L CA 1.733 56.561 54.840 -0.021 0.000 0.752 464 L CB -0.482 41.548 42.059 -0.049 0.000 0.899 464 L HN 0.161 nan 8.230 nan 0.000 0.433 465 R N -1.008 119.478 120.500 -0.023 0.000 2.062 465 R HA -0.114 4.226 4.340 0.000 0.000 0.231 465 R C 2.150 178.451 176.300 0.003 0.000 1.136 465 R CA 1.821 57.909 56.100 -0.019 0.000 0.948 465 R CB -0.407 29.873 30.300 -0.034 0.000 0.845 465 R HN 0.329 nan 8.270 nan 0.000 0.430 466 V N 1.206 121.128 119.914 0.015 0.000 2.380 466 V HA -0.301 3.819 4.120 0.000 0.000 0.251 466 V C 2.475 178.598 176.094 0.048 0.000 1.063 466 V CA 2.051 64.371 62.300 0.034 0.000 1.055 466 V CB -0.764 31.096 31.823 0.062 0.000 0.657 466 V HN 0.516 nan 8.190 nan 0.000 0.455 467 A N -0.442 122.414 122.820 0.061 0.000 1.873 467 A HA -0.144 4.176 4.320 0.000 0.000 0.215 467 A C 2.336 179.964 177.584 0.072 0.000 1.186 467 A CA 1.961 54.042 52.037 0.073 0.000 0.616 467 A CB -0.662 18.388 19.000 0.083 0.000 0.823 467 A HN 0.345 nan 8.150 nan 0.000 0.442 468 V N -0.004 119.948 119.914 0.063 0.000 2.626 468 V HA -0.215 3.905 4.120 0.000 0.000 0.252 468 V C 2.392 178.547 176.094 0.102 0.000 1.067 468 V CA 2.157 64.505 62.300 0.079 0.000 1.081 468 V CB -0.603 31.254 31.823 0.057 0.000 0.686 468 V HN 0.719 nan 8.190 nan 0.000 0.468 469 E N 0.165 120.408 120.200 0.072 0.000 2.076 469 E HA -0.115 4.235 4.350 0.000 0.000 0.190 469 E C 2.309 178.991 176.600 0.138 0.000 0.979 469 E CA 0.984 57.436 56.400 0.087 0.000 0.807 469 E CB -0.167 29.551 29.700 0.029 0.000 0.761 469 E HN 0.558 nan 8.360 nan 0.000 0.454 470 A N 0.717 123.593 122.820 0.093 0.000 1.972 470 A HA -0.161 4.159 4.320 0.000 0.000 0.219 470 A C 2.005 179.655 177.584 0.110 0.000 1.169 470 A CA 0.934 53.023 52.037 0.086 0.000 0.635 470 A CB -0.369 18.661 19.000 0.050 0.000 0.810 470 A HN 0.271 nan 8.150 nan 0.000 0.446 471 L N -2.194 119.100 121.223 0.118 0.000 2.179 471 L HA -0.011 4.329 4.340 0.000 0.000 0.208 471 L C 2.197 179.133 176.870 0.111 0.000 1.096 471 L CA 1.471 56.375 54.840 0.107 0.000 0.779 471 L CB -0.944 41.176 42.059 0.102 0.000 0.922 471 L HN 0.584 nan 8.230 nan 0.000 0.443 472 Y N 0.276 120.593 120.300 0.029 0.000 2.200 472 Y HA -0.238 4.312 4.550 0.000 0.000 0.290 472 Y C 2.256 178.157 175.900 0.001 0.000 1.137 472 Y CA 1.816 59.926 58.100 0.016 0.000 1.163 472 Y CB -0.056 38.414 38.460 0.018 0.000 0.988 472 Y HN 0.233 nan 8.280 nan 0.000 0.518 473 D N -0.088 120.378 120.400 0.111 0.000 2.178 473 D HA -0.131 4.509 4.640 0.000 0.000 0.202 473 D C 2.187 178.457 176.300 -0.048 0.000 0.974 473 D CA 1.244 55.258 54.000 0.023 0.000 0.841 473 D CB -0.337 40.523 40.800 0.100 0.000 0.953 473 D HN 0.494 nan 8.370 nan 0.000 0.478 474 A N 0.971 123.805 122.820 0.025 0.000 1.897 474 A HA 0.039 4.359 4.320 0.000 0.000 0.215 474 A C 2.295 179.844 177.584 -0.058 0.000 1.181 474 A CA 1.740 53.824 52.037 0.077 0.000 0.620 474 A CB -0.503 18.574 19.000 0.128 0.000 0.821 474 A HN 0.213 nan 8.150 nan 0.000 0.443 475 A N -0.388 122.359 122.820 -0.122 0.000 2.015 475 A HA -0.141 4.179 4.320 0.000 0.000 0.219 475 A C 1.805 179.235 177.584 -0.257 0.000 1.163 475 A CA 1.897 53.828 52.037 -0.176 0.000 0.646 475 A CB -0.511 18.368 19.000 -0.201 0.000 0.806 475 A HN 0.441 nan 8.150 nan 0.000 0.448 476 D N 0.022 120.218 120.400 -0.340 0.000 2.144 476 D HA -0.098 4.542 4.640 0.000 0.000 0.200 476 D C 0.708 176.810 176.300 -0.331 0.000 0.978 476 D CA 1.279 55.077 54.000 -0.337 0.000 0.833 476 D CB -0.038 40.568 40.800 -0.323 0.000 0.961 476 D HN 0.428 nan 8.370 nan 0.000 0.470 477 D N -0.754 119.360 120.400 -0.475 0.000 2.398 477 D HA 0.060 4.700 4.640 0.000 0.000 0.210 477 D C -0.355 175.650 176.300 -0.492 0.000 1.094 477 D CA 0.005 53.580 54.000 -0.707 0.000 0.839 477 D CB 0.728 40.572 40.800 -1.595 0.000 0.963 477 D HN 0.185 nan 8.370 nan 0.000 0.506 478 D N -0.242 120.017 120.400 -0.235 0.000 2.696 478 D HA 0.100 4.740 4.640 0.000 0.000 0.251 478 D C 1.030 177.301 176.300 -0.049 0.000 1.188 478 D CA -0.533 53.452 54.000 -0.025 0.000 0.876 478 D CB 1.681 42.569 40.800 0.148 0.000 1.334 478 D HN -0.204 nan 8.370 nan 0.000 0.540 479 S N 2.318 117.997 115.700 -0.035 0.000 2.481 479 S HA -0.009 4.462 4.470 0.000 0.000 0.231 479 S C 1.820 176.393 174.600 -0.045 0.000 0.996 479 S CA 0.509 58.681 58.200 -0.047 0.000 0.942 479 S CB -0.029 63.148 63.200 -0.037 0.000 0.768 479 S HN 0.470 nan 8.310 nan 0.000 0.520 480 A N 1.038 123.840 122.820 -0.030 0.000 2.167 480 A HA 0.267 4.587 4.320 0.000 0.000 0.214 480 A C 1.024 178.577 177.584 -0.051 0.000 1.151 480 A CA 0.461 52.465 52.037 -0.055 0.000 0.735 480 A CB -0.351 18.619 19.000 -0.051 0.000 0.802 480 A HN 0.432 nan 8.150 nan 0.000 0.467 481 T N 0.515 115.049 114.554 -0.034 0.000 2.771 481 T HA 0.529 4.879 4.350 0.000 0.000 0.281 481 T C 0.261 174.928 174.700 -0.055 0.000 0.982 481 T CA 0.032 62.114 62.100 -0.031 0.000 0.978 481 T CB 1.502 70.367 68.868 -0.004 0.000 0.930 481 T HN 0.319 nan 8.240 nan 0.000 0.447 482 G N 1.515 110.283 108.800 -0.054 0.000 2.367 482 G HA2 0.601 4.562 3.960 0.000 0.000 0.314 482 G HA3 0.601 4.562 3.960 0.000 0.000 0.314 482 G C 0.267 175.127 174.900 -0.067 0.000 1.130 482 G CA -0.624 44.434 45.100 -0.069 0.000 0.864 482 G HN 0.859 nan 8.290 nan 0.000 0.486 483 G N 0.840 109.586 108.800 -0.091 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 -2.263 172.607 174.900 -0.050 0.000 1.347 483 G CA -1.192 43.866 45.100 -0.071 0.000 1.039 483 G HN 0.569 nan 8.290 nan 0.000 0.523 484 P HA 0.087 nan 4.420 nan 0.000 0.261 484 P C -1.012 176.156 177.300 -0.220 0.000 1.203 484 P CA 0.057 63.093 63.100 -0.107 0.000 0.767 484 P CB 0.901 32.681 31.700 0.134 0.000 0.785 485 D N 3.903 124.068 120.400 -0.391 0.000 2.422 485 D HA 0.057 4.697 4.640 0.000 0.000 0.227 485 D C 0.897 176.986 176.300 -0.351 0.000 1.190 485 D CA -0.397 53.428 54.000 -0.290 0.000 0.905 485 D CB 0.478 41.134 40.800 -0.240 0.000 1.034 485 D HN 0.008 nan 8.370 nan 0.000 0.507 486 L N 3.976 125.094 121.223 -0.174 0.000 2.291 486 L HA -0.075 4.265 4.340 0.000 0.000 0.214 486 L C 2.363 179.213 176.870 -0.034 0.000 1.120 486 L CA 0.651 55.453 54.840 -0.063 0.000 0.799 486 L CB -0.327 41.752 42.059 0.035 0.000 0.925 486 L HN 0.345 nan 8.230 nan 0.000 0.446 487 V N -0.825 119.059 119.914 -0.051 0.000 2.379 487 V HA -0.183 3.937 4.120 0.000 0.000 0.245 487 V C 2.409 178.484 176.094 -0.030 0.000 1.044 487 V CA 1.501 63.784 62.300 -0.028 0.000 1.036 487 V CB -0.426 31.380 31.823 -0.028 0.000 0.664 487 V HN 0.393 nan 8.190 nan 0.000 0.453 488 R N -0.299 120.163 120.500 -0.064 0.000 2.265 488 R HA 0.278 4.618 4.340 0.000 0.000 0.194 488 R C 1.389 177.659 176.300 -0.050 0.000 0.931 488 R CA 0.639 56.708 56.100 -0.052 0.000 1.032 488 R CB 0.371 30.632 30.300 -0.064 0.000 0.980 488 R HN 0.547 nan 8.270 nan 0.000 0.497 489 G N 2.143 110.877 108.800 -0.110 0.000 2.289 489 G HA2 -0.240 3.720 3.960 0.000 0.000 0.280 489 G HA3 -0.240 3.720 3.960 0.000 0.000 0.280 489 G C -0.138 174.681 174.900 -0.134 0.000 1.089 489 G CA -0.170 44.909 45.100 -0.034 0.000 0.939 489 G HN 0.205 nan 8.290 nan 0.000 0.499 490 I N -0.354 119.928 120.570 -0.481 0.000 2.378 490 I HA 0.691 4.861 4.170 0.000 0.000 0.291 490 I C 0.111 175.846 176.117 -0.637 0.000 0.992 490 I CA -0.917 60.202 61.300 -0.303 0.000 1.154 490 I CB 1.169 39.063 38.000 -0.178 0.000 1.315 490 I HN 0.031 nan 8.210 nan 0.000 0.448 491 F N 5.261 125.217 119.950 0.010 0.000 2.654 491 F HA 0.599 5.126 4.527 0.000 0.000 0.334 491 F C -2.281 173.524 175.800 0.010 0.000 1.078 491 F CA -2.468 55.542 58.000 0.015 0.000 0.986 491 F CB 0.762 39.771 39.000 0.015 0.000 1.362 491 F HN 0.189 nan 8.300 nan 0.000 0.498 492 P HA 0.137 nan 4.420 nan 0.000 0.270 492 P C -0.664 176.695 177.300 0.099 0.000 1.223 492 P CA -0.230 62.937 63.100 0.113 0.000 0.785 492 P CB 0.416 32.183 31.700 0.111 0.000 0.923 493 T N -1.548 113.033 114.554 0.045 0.000 2.895 493 T HA 0.813 5.163 4.350 0.000 0.000 0.283 493 T C -0.560 174.152 174.700 0.019 0.000 1.014 493 T CA -0.768 61.346 62.100 0.022 0.000 1.037 493 T CB 1.479 70.331 68.868 -0.028 0.000 1.006 493 T HN 0.452 nan 8.240 nan 0.000 0.468 494 A N 1.480 124.313 122.820 0.021 0.000 2.527 494 A HA 0.845 5.165 4.320 0.000 0.000 0.293 494 A C -1.181 176.424 177.584 0.034 0.000 1.117 494 A CA -0.843 51.213 52.037 0.032 0.000 0.723 494 A CB 1.942 20.966 19.000 0.040 0.000 1.313 494 A HN 0.918 nan 8.150 nan 0.000 0.411 495 V N 1.210 121.157 119.914 0.054 0.000 2.760 495 V HA 0.567 4.687 4.120 0.000 0.000 0.309 495 V C -0.948 175.201 176.094 0.093 0.000 1.077 495 V CA -0.326 62.013 62.300 0.065 0.000 0.910 495 V CB 1.844 33.711 31.823 0.073 0.000 1.008 495 V HN 0.871 nan 8.190 nan 0.000 0.424 496 I N 5.098 125.724 120.570 0.093 0.000 2.569 496 I HA 0.681 4.851 4.170 0.000 0.000 0.296 496 I C -1.352 174.847 176.117 0.136 0.000 1.028 496 I CA -0.651 60.735 61.300 0.144 0.000 1.082 496 I CB 1.710 39.790 38.000 0.133 0.000 1.264 496 I HN 0.585 nan 8.210 nan 0.000 0.429 497 I N 6.634 127.316 120.570 0.186 0.000 2.478 497 I HA 0.415 4.585 4.170 0.000 0.000 0.287 497 I C -1.407 174.813 176.117 0.172 0.000 1.042 497 I CA -0.502 60.884 61.300 0.143 0.000 1.067 497 I CB 1.693 39.799 38.000 0.177 0.000 1.233 497 I HN 0.575 nan 8.210 nan 0.000 0.431 498 D N 4.658 125.080 120.400 0.036 0.000 2.801 498 D HA 0.495 5.135 4.640 0.000 0.000 0.277 498 D C 0.973 176.858 176.300 -0.690 0.000 1.125 498 D CA -0.559 53.390 54.000 -0.085 0.000 1.102 498 D CB 0.733 41.570 40.800 0.062 0.000 1.400 498 D HN 0.353 nan 8.370 nan 0.000 0.601 499 A N -0.532 121.815 122.820 -0.788 0.000 2.032 499 A HA -0.183 4.137 4.320 0.000 0.000 0.221 499 A C 1.225 178.680 177.584 -0.215 0.000 1.165 499 A CA 1.767 53.376 52.037 -0.715 0.000 0.645 499 A CB -0.831 18.035 19.000 -0.223 0.000 0.807 499 A HN 0.536 nan 8.150 nan 0.000 0.453 500 D N -0.666 119.651 120.400 -0.138 0.000 2.336 500 D HA 0.355 4.995 4.640 0.000 0.000 0.229 500 D C 1.080 177.291 176.300 -0.148 0.000 1.061 500 D CA 1.232 55.188 54.000 -0.073 0.000 0.875 500 D CB -0.070 40.698 40.800 -0.052 0.000 0.904 500 D HN 0.655 nan 8.370 nan 0.000 0.525 501 G N 0.390 109.035 108.800 -0.258 0.000 2.592 501 G HA2 0.088 4.048 3.960 0.000 0.000 0.684 501 G HA3 0.088 4.048 3.960 0.000 0.000 0.684 501 G C -0.623 174.116 174.900 -0.267 0.000 1.291 501 G CA -0.520 44.252 45.100 -0.547 0.000 0.891 501 G HN 0.345 nan 8.290 nan 0.000 0.544 502 A N -0.599 122.074 122.820 -0.245 0.000 2.320 502 A HA 0.861 5.181 4.320 0.000 0.000 0.287 502 A C 0.611 178.169 177.584 -0.044 0.000 1.181 502 A CA 0.404 52.394 52.037 -0.078 0.000 0.831 502 A CB 0.560 19.540 19.000 -0.033 0.000 1.102 502 A HN 2.386 nan 8.150 nan 0.000 0.513 503 V N 0.262 120.173 119.914 -0.004 0.000 2.789 503 V HA 0.519 4.639 4.120 0.000 0.000 0.311 503 V C -0.796 175.310 176.094 0.021 0.000 1.073 503 V CA -1.185 61.116 62.300 0.001 0.000 0.921 503 V CB 1.950 33.769 31.823 -0.007 0.000 1.009 503 V HN 0.731 nan 8.190 nan 0.000 0.426 504 D N 2.540 122.952 120.400 0.020 0.000 2.425 504 D HA 0.304 4.944 4.640 0.000 0.000 0.247 504 D C 0.123 176.432 176.300 0.014 0.000 1.147 504 D CA 0.246 54.260 54.000 0.023 0.000 0.879 504 D CB 2.034 42.849 40.800 0.025 0.000 1.179 504 D HN 0.530 nan 8.370 nan 0.000 0.456 505 V N 5.084 125.006 119.914 0.014 0.000 2.614 505 V HA 0.144 4.264 4.120 0.000 0.000 0.291 505 V C -1.604 174.487 176.094 -0.006 0.000 1.049 505 V CA -1.123 61.178 62.300 0.002 0.000 1.038 505 V CB 0.917 32.741 31.823 0.002 0.000 0.980 505 V HN 0.475 nan 8.190 nan 0.000 0.481 506 P HA 0.153 nan 4.420 nan 0.000 0.275 506 P C 0.589 177.863 177.300 -0.043 0.000 1.227 506 P CA -0.256 62.830 63.100 -0.023 0.000 0.781 506 P CB 1.223 32.907 31.700 -0.027 0.000 0.906 507 E N 2.636 122.815 120.200 -0.034 0.000 2.048 507 E HA -0.266 4.084 4.350 0.000 0.000 0.202 507 E C 1.842 178.346 176.600 -0.160 0.000 1.021 507 E CA 2.551 58.914 56.400 -0.063 0.000 0.825 507 E CB -0.415 29.283 29.700 -0.004 0.000 0.756 507 E HN 0.512 nan 8.360 nan 0.000 0.454 508 S N 0.381 116.007 115.700 -0.125 0.000 2.400 508 S HA -0.316 4.154 4.470 0.000 0.000 0.234 508 S C 2.039 176.536 174.600 -0.172 0.000 1.049 508 S CA 1.683 59.793 58.200 -0.150 0.000 1.039 508 S CB -0.543 62.604 63.200 -0.088 0.000 0.856 508 S HN 0.289 nan 8.310 nan 0.000 0.465 509 R N 1.047 121.469 120.500 -0.130 0.000 2.189 509 R HA 0.316 4.656 4.340 0.000 0.000 0.218 509 R C 1.933 178.147 176.300 -0.143 0.000 1.074 509 R CA 1.197 57.227 56.100 -0.117 0.000 0.991 509 R CB -0.727 29.527 30.300 -0.077 0.000 0.883 509 R HN 0.624 nan 8.270 nan 0.000 0.457 510 I N -0.180 120.282 120.570 -0.182 0.000 2.480 510 I HA 0.011 4.181 4.170 0.000 0.000 0.251 510 I C 1.861 177.786 176.117 -0.319 0.000 1.124 510 I CA 0.912 62.109 61.300 -0.173 0.000 1.444 510 I CB -0.103 37.846 38.000 -0.085 0.000 1.098 510 I HN 0.233 nan 8.210 nan 0.000 0.428 511 A N -0.268 122.150 122.820 -0.670 0.000 2.168 511 A HA -0.163 4.157 4.320 0.000 0.000 0.215 511 A C 2.187 179.550 177.584 -0.368 0.000 1.152 511 A CA 1.182 52.631 52.037 -0.980 0.000 0.716 511 A CB -0.426 17.731 19.000 -1.405 0.000 0.794 511 A HN 0.423 nan 8.150 nan 0.000 0.465 512 E N -0.568 119.480 120.200 -0.253 0.000 2.086 512 E HA -0.061 4.289 4.350 0.000 0.000 0.190 512 E C 1.582 178.118 176.600 -0.107 0.000 0.975 512 E CA 0.409 56.722 56.400 -0.144 0.000 0.813 512 E CB -0.021 29.607 29.700 -0.119 0.000 0.768 512 E HN 0.412 nan 8.360 nan 0.000 0.457 513 L N 0.656 121.815 121.223 -0.107 0.000 2.093 513 L HA -0.078 4.263 4.340 0.000 0.000 0.208 513 L C 2.430 179.264 176.870 -0.059 0.000 1.085 513 L CA 1.581 56.377 54.840 -0.073 0.000 0.755 513 L CB -1.505 40.519 42.059 -0.057 0.000 0.904 513 L HN 0.116 nan 8.230 nan 0.000 0.435 514 A N -0.107 122.697 122.820 -0.026 0.000 1.855 514 A HA -0.209 4.111 4.320 0.000 0.000 0.215 514 A C 2.431 180.006 177.584 -0.016 0.000 1.191 514 A CA 1.290 53.346 52.037 0.031 0.000 0.613 514 A CB -0.446 18.700 19.000 0.244 0.000 0.829 514 A HN 0.304 nan 8.150 nan 0.000 0.442 515 R N -0.412 120.091 120.500 0.006 0.000 2.103 515 R HA -0.177 4.163 4.340 0.000 0.000 0.242 515 R C 2.399 178.670 176.300 -0.048 0.000 1.142 515 R CA 1.416 57.513 56.100 -0.005 0.000 0.960 515 R CB -0.537 29.760 30.300 -0.005 0.000 0.858 515 R HN 0.527 nan 8.270 nan 0.000 0.439 516 A N 0.861 123.642 122.820 -0.064 0.000 1.972 516 A HA -0.119 4.201 4.320 0.000 0.000 0.219 516 A C 2.125 179.646 177.584 -0.106 0.000 1.169 516 A CA 1.154 53.148 52.037 -0.072 0.000 0.635 516 A CB -0.384 18.576 19.000 -0.067 0.000 0.810 516 A HN 0.198 nan 8.150 nan 0.000 0.446 517 I N -0.584 119.891 120.570 -0.158 0.000 2.233 517 I HA -0.214 3.956 4.170 0.000 0.000 0.243 517 I C 2.256 178.197 176.117 -0.293 0.000 1.093 517 I CA 1.197 62.341 61.300 -0.260 0.000 1.380 517 I CB -0.260 37.492 38.000 -0.415 0.000 1.067 517 I HN 0.278 nan 8.210 nan 0.000 0.413 518 I N 0.655 121.068 120.570 -0.262 0.000 2.226 518 I HA -0.294 3.876 4.170 0.000 0.000 0.245 518 I C 2.601 178.674 176.117 -0.072 0.000 1.100 518 I CA 1.499 62.706 61.300 -0.155 0.000 1.374 518 I CB -0.324 37.647 38.000 -0.050 0.000 1.057 518 I HN 0.276 nan 8.210 nan 0.000 0.413 519 E N 0.619 120.783 120.200 -0.061 0.000 2.077 519 E HA -0.264 4.086 4.350 0.000 0.000 0.193 519 E C 2.259 178.834 176.600 -0.041 0.000 0.989 519 E CA 1.685 58.063 56.400 -0.037 0.000 0.800 519 E CB -0.070 29.611 29.700 -0.032 0.000 0.746 519 E HN 0.332 nan 8.360 nan 0.000 0.452 520 S N -0.296 115.368 115.700 -0.060 0.000 2.383 520 S HA -0.114 4.356 4.470 0.000 0.000 0.227 520 S C 2.036 176.611 174.600 -0.043 0.000 1.026 520 S CA 0.727 58.895 58.200 -0.052 0.000 0.981 520 S CB -0.228 62.933 63.200 -0.065 0.000 0.818 520 S HN 0.215 nan 8.310 nan 0.000 0.472 521 R N 1.453 121.919 120.500 -0.057 0.000 2.092 521 R HA 0.038 4.378 4.340 0.000 0.000 0.231 521 R C 2.374 178.676 176.300 0.004 0.000 1.119 521 R CA 1.517 57.604 56.100 -0.022 0.000 0.970 521 R CB -1.316 28.976 30.300 -0.013 0.000 0.864 521 R HN 0.682 nan 8.270 nan 0.000 0.440 522 S N -0.506 115.194 115.700 0.001 0.000 2.671 522 S HA 0.203 4.673 4.470 0.000 0.000 0.220 522 S C 0.925 175.526 174.600 0.002 0.000 0.951 522 S CA -0.187 58.019 58.200 0.009 0.000 0.932 522 S CB 0.383 63.590 63.200 0.012 0.000 0.777 522 S HN 0.271 nan 8.310 nan 0.000 0.508 523 G N 0.000 108.797 108.800 -0.004 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 45.096 45.100 -0.006 0.000 0.502 523 G HN 0.000 nan 8.290 nan 0.000 0.925