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_N DATA FIRST_RESID -39 DATA SEQUENCE AVDLSSFTDF LRRQAPELLP ASISXXXXXX 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 0.000 177.601 177.584 0.029 0.000 1.274 -39 A CA 0.000 52.050 52.037 0.023 0.000 0.836 -39 A CB 0.000 19.015 19.000 0.024 0.000 0.831 -38 V N 2.287 122.220 119.914 0.032 0.000 2.481 -38 V HA 0.395 4.515 4.120 -0.000 0.000 0.286 -38 V C -0.528 175.596 176.094 0.050 0.000 1.042 -38 V CA -0.517 61.805 62.300 0.037 0.000 0.928 -38 V CB 1.693 33.538 31.823 0.036 0.000 0.986 -38 V HN 0.822 nan 8.190 nan 0.000 0.462 -37 D N 4.603 125.033 120.400 0.051 0.000 2.339 -37 D HA 0.249 4.889 4.640 -0.000 0.000 0.241 -37 D C 0.426 176.770 176.300 0.074 0.000 1.183 -37 D CA -0.394 53.645 54.000 0.065 0.000 0.859 -37 D CB 1.506 42.333 40.800 0.045 0.000 1.067 -37 D HN 0.147 nan 8.370 nan 0.000 0.484 -36 L N 0.798 122.082 121.223 0.100 0.000 2.607 -36 L HA 0.068 4.408 4.340 -0.000 0.000 0.228 -36 L C 0.653 177.635 176.870 0.187 0.000 1.123 -36 L CA 0.086 55.003 54.840 0.128 0.000 0.890 -36 L CB -1.334 40.791 42.059 0.111 0.000 1.103 -36 L HN 0.317 nan 8.230 nan 0.000 0.468 -35 S N -0.086 115.706 115.700 0.154 0.000 3.641 -35 S HA -0.171 4.298 4.470 -0.000 0.000 0.346 -35 S C 0.665 175.468 174.600 0.339 0.000 1.074 -35 S CA 0.931 59.236 58.200 0.174 0.000 1.026 -35 S CB -1.570 61.653 63.200 0.039 0.000 0.908 -35 S HN 0.538 nan 8.310 nan 0.000 0.479 -34 S N -0.085 115.779 115.700 0.272 0.000 2.429 -34 S HA 0.611 5.080 4.470 -0.000 0.000 0.302 -34 S C 0.646 175.341 174.600 0.159 0.000 1.115 -34 S CA -0.761 57.573 58.200 0.224 0.000 1.095 -34 S CB 0.454 63.731 63.200 0.130 0.000 0.987 -34 S HN 0.324 nan 8.310 nan 0.000 0.474 -33 F N 4.726 124.571 119.950 -0.175 0.000 2.171 -33 F HA -0.032 4.495 4.527 -0.000 0.000 0.300 -33 F C 2.210 177.945 175.800 -0.107 0.000 1.090 -33 F CA 2.059 59.800 58.000 -0.432 0.000 1.293 -33 F CB -0.874 37.778 39.000 -0.579 0.000 1.013 -33 F HN 0.624 nan 8.300 nan 0.000 0.486 -32 T N -0.447 114.021 114.554 -0.144 0.000 2.746 -32 T HA -0.229 4.121 4.350 -0.000 0.000 0.267 -32 T C 1.525 176.136 174.700 -0.148 0.000 1.039 -32 T CA 1.798 63.775 62.100 -0.204 0.000 1.142 -32 T CB -0.488 68.319 68.868 -0.102 0.000 0.866 -32 T HN 0.403 nan 8.240 nan 0.000 0.444 -31 D N -0.032 120.342 120.400 -0.043 0.000 2.144 -31 D HA -0.096 4.544 4.640 -0.000 0.000 0.199 -31 D C 1.749 178.050 176.300 0.002 0.000 0.984 -31 D CA 0.682 54.678 54.000 -0.008 0.000 0.834 -31 D CB -0.239 40.591 40.800 0.049 0.000 0.955 -31 D HN 0.315 nan 8.370 nan 0.000 0.465 -30 F N 0.769 120.640 119.950 -0.132 0.000 2.134 -30 F HA -0.059 4.468 4.527 -0.000 0.000 0.299 -30 F C 1.853 177.540 175.800 -0.187 0.000 1.097 -30 F CA 1.219 59.147 58.000 -0.120 0.000 1.264 -30 F CB -0.197 38.754 39.000 -0.082 0.000 1.001 -30 F HN 0.003 nan 8.300 nan 0.000 0.479 -29 L N -0.269 120.790 121.223 -0.273 0.000 2.056 -29 L HA -0.201 4.139 4.340 -0.000 0.000 0.207 -29 L C 2.654 179.365 176.870 -0.266 0.000 1.078 -29 L CA 1.655 56.289 54.840 -0.344 0.000 0.749 -29 L CB -0.815 41.004 42.059 -0.401 0.000 0.901 -29 L HN 0.108 nan 8.230 nan 0.000 0.433 -28 R N 0.598 120.976 120.500 -0.204 0.000 2.081 -28 R HA -0.219 4.121 4.340 -0.000 0.000 0.235 -28 R C 2.490 178.699 176.300 -0.152 0.000 1.131 -28 R CA 1.751 57.763 56.100 -0.147 0.000 0.960 -28 R CB -0.108 30.130 30.300 -0.104 0.000 0.856 -28 R HN 0.170 nan 8.270 nan 0.000 0.436 -27 R N -0.419 119.975 120.500 -0.177 0.000 2.073 -27 R HA -0.064 4.276 4.340 -0.000 0.000 0.229 -27 R C 1.904 178.047 176.300 -0.262 0.000 1.120 -27 R CA 1.590 57.577 56.100 -0.188 0.000 0.967 -27 R CB 0.179 30.388 30.300 -0.151 0.000 0.862 -27 R HN 0.279 nan 8.270 nan 0.000 0.436 -26 Q N -1.293 118.252 119.800 -0.426 0.000 2.462 -26 Q HA 0.255 4.594 4.340 -0.000 0.000 0.224 -26 Q C -0.155 175.668 176.000 -0.295 0.000 0.911 -26 Q CA 0.876 56.411 55.803 -0.447 0.000 0.925 -26 Q CB 1.289 29.516 28.738 -0.851 0.000 1.063 -26 Q HN 0.288 nan 8.270 nan 0.000 0.572 -25 A N 1.621 124.274 122.820 -0.277 0.000 3.216 -25 A HA 0.431 4.751 4.320 -0.000 0.000 0.321 -25 A C -2.213 175.287 177.584 -0.141 0.000 1.042 -25 A CA -1.070 50.867 52.037 -0.167 0.000 0.838 -25 A CB 0.631 19.558 19.000 -0.123 0.000 1.136 -25 A HN -0.087 nan 8.150 nan 0.000 0.483 -24 P HA -0.155 nan 4.420 nan 0.000 0.220 -24 P C 1.460 178.717 177.300 -0.071 0.000 1.148 -24 P CA 1.200 64.241 63.100 -0.099 0.000 0.803 -24 P CB 0.484 32.135 31.700 -0.081 0.000 0.782 -23 E N 0.100 120.265 120.200 -0.058 0.000 2.118 -23 E HA -0.169 4.181 4.350 -0.000 0.000 0.195 -23 E C 1.758 178.339 176.600 -0.032 0.000 0.992 -23 E CA 1.197 57.576 56.400 -0.036 0.000 0.804 -23 E CB -1.189 28.495 29.700 -0.028 0.000 0.741 -23 E HN 0.157 nan 8.360 nan 0.000 0.458 -22 L N -0.046 121.152 121.223 -0.042 0.000 2.201 -22 L HA -0.064 4.275 4.340 -0.000 0.000 0.212 -22 L C 0.675 177.518 176.870 -0.045 0.000 1.105 -22 L CA -0.273 54.547 54.840 -0.033 0.000 0.775 -22 L CB -0.409 41.629 42.059 -0.035 0.000 0.913 -22 L HN 0.180 nan 8.230 nan 0.000 0.440 -21 L N 1.783 122.964 121.223 -0.071 0.000 2.525 -21 L HA 0.017 4.357 4.340 -0.000 0.000 0.278 -21 L C -0.723 176.128 176.870 -0.031 0.000 1.218 -21 L CA -0.953 53.841 54.840 -0.076 0.000 0.878 -21 L CB 0.149 42.155 42.059 -0.088 0.000 1.127 -21 L HN -0.116 nan 8.230 nan 0.000 0.492 -20 P HA -0.104 nan 4.420 nan 0.000 0.217 -20 P C 0.122 177.462 177.300 0.067 0.000 1.150 -20 P CA 0.757 63.885 63.100 0.046 0.000 0.832 -20 P CB 0.037 31.782 31.700 0.075 0.000 0.787 -19 A N 0.284 123.132 122.820 0.047 0.000 2.567 -19 A HA 0.177 4.497 4.320 -0.000 0.000 0.240 -19 A C 0.734 178.337 177.584 0.032 0.000 1.053 -19 A CA 0.493 52.563 52.037 0.055 0.000 0.755 -19 A CB -0.524 18.494 19.000 0.031 0.000 0.978 -19 A HN 0.183 nan 8.150 nan 0.000 0.507 -18 S N 2.808 118.529 115.700 0.035 0.000 2.327 -18 S HA 0.312 4.782 4.470 -0.000 0.000 0.203 -18 S C 1.003 175.613 174.600 0.016 0.000 1.326 -18 S CA -0.554 57.658 58.200 0.021 0.000 1.248 -18 S CB -0.650 62.563 63.200 0.023 0.000 1.199 -18 S HN 0.585 nan 8.310 nan 0.000 0.422 -17 I N 0.987 121.565 120.570 0.013 0.000 2.226 -17 I HA -0.064 4.106 4.170 -0.000 0.000 0.245 -17 I C 1.414 177.534 176.117 0.004 0.000 1.100 -17 I CA 1.127 62.433 61.300 0.010 0.000 1.374 -17 I CB -0.675 37.331 38.000 0.009 0.000 1.057 -17 I HN 0.709 nan 8.210 nan 0.000 0.413 -4 L N 5.280 126.530 121.223 0.044 0.000 2.325 -4 L HA 0.693 5.032 4.340 -0.000 0.000 0.279 -4 L C -2.044 174.916 176.870 0.151 0.000 1.054 -4 L CA -1.980 52.900 54.840 0.067 0.000 0.804 -4 L CB 0.897 42.978 42.059 0.037 0.000 1.200 -4 L HN 0.581 nan 8.230 nan 0.000 0.436 -3 P HA 0.199 nan 4.420 nan 0.000 0.264 -3 P C -1.219 176.178 177.300 0.162 0.000 1.193 -3 P CA 0.425 63.586 63.100 0.102 0.000 0.763 -3 P CB 0.266 31.994 31.700 0.048 0.000 0.810 -2 H N 0.669 119.740 119.070 0.002 0.000 2.902 -2 H HA 0.744 5.300 4.556 -0.000 0.000 0.297 -2 H C -0.179 175.150 175.328 0.002 0.000 1.406 -2 H CA -0.743 55.304 56.048 -0.001 0.000 1.134 -2 H CB 0.601 30.360 29.762 -0.006 0.000 1.833 -2 H HN 0.769 nan 8.280 nan 0.000 0.527 302 T N 1.490 116.065 114.554 0.035 0.000 2.841 302 T HA 0.659 5.009 4.350 -0.000 0.000 0.285 302 T C -0.698 174.033 174.700 0.051 0.000 0.991 302 T CA -0.078 62.052 62.100 0.050 0.000 0.966 302 T CB 0.530 69.435 68.868 0.062 0.000 0.962 302 T HN 0.499 nan 8.240 nan 0.000 0.438 303 I N 3.609 124.214 120.570 0.057 0.000 2.498 303 I HA 0.609 4.779 4.170 -0.000 0.000 0.290 303 I C -0.145 176.018 176.117 0.077 0.000 1.032 303 I CA -1.300 60.037 61.300 0.063 0.000 1.073 303 I CB 2.013 40.050 38.000 0.061 0.000 1.251 303 I HN 0.378 nan 8.210 nan 0.000 0.426 304 V N 2.472 122.436 119.914 0.084 0.000 2.919 304 V HA 1.032 5.152 4.120 -0.000 0.000 0.316 304 V C -0.372 175.787 176.094 0.109 0.000 1.077 304 V CA -0.586 61.773 62.300 0.099 0.000 0.977 304 V CB 1.782 33.665 31.823 0.099 0.000 1.039 304 V HN 0.872 nan 8.190 nan 0.000 0.441 305 A N 3.617 126.512 122.820 0.125 0.000 2.488 305 A HA 0.903 5.223 4.320 -0.000 0.000 0.295 305 A C -1.206 176.469 177.584 0.152 0.000 1.045 305 A CA -0.535 51.582 52.037 0.133 0.000 0.703 305 A CB 1.520 20.593 19.000 0.122 0.000 1.271 305 A HN 2.057 nan 8.150 nan 0.000 0.400 306 L N -1.079 120.251 121.223 0.178 0.000 2.415 306 L HA 0.798 5.137 4.340 -0.000 0.000 0.256 306 L C -0.617 176.386 176.870 0.221 0.000 1.010 306 L CA -0.905 54.065 54.840 0.216 0.000 0.826 306 L CB 1.418 43.658 42.059 0.303 0.000 1.405 306 L HN 0.490 nan 8.230 nan 0.000 0.410 307 K N 1.005 121.545 120.400 0.235 0.000 2.159 307 K HA 0.630 4.950 4.320 -0.000 0.000 0.266 307 K C -1.514 175.245 176.600 0.266 0.000 0.975 307 K CA -0.562 55.815 56.287 0.150 0.000 0.865 307 K CB 1.480 34.035 32.500 0.093 0.000 1.087 307 K HN 0.718 nan 8.250 nan 0.000 0.446 308 Y N -0.183 120.211 120.300 0.157 0.000 2.570 308 Y HA 0.559 5.108 4.550 -0.000 0.000 0.345 308 Y C -2.976 172.976 175.900 0.086 0.000 1.014 308 Y CA -3.876 54.285 58.100 0.102 0.000 1.063 308 Y CB 0.364 38.870 38.460 0.076 0.000 1.272 308 Y HN 0.395 nan 8.280 nan 0.000 0.477 309 P HA 0.170 nan 4.420 nan 0.000 0.263 309 P C 0.616 178.037 177.300 0.202 0.000 1.195 309 P CA 1.939 65.143 63.100 0.173 0.000 0.762 309 P CB 0.629 32.425 31.700 0.160 0.000 0.799 310 G N 2.084 110.934 108.800 0.084 0.000 2.203 310 G HA2 -0.037 3.923 3.960 -0.000 0.000 0.263 310 G HA3 -0.037 3.923 3.960 -0.000 0.000 0.263 310 G C 0.412 175.338 174.900 0.045 0.000 1.012 310 G CA -0.021 45.174 45.100 0.159 0.000 0.749 310 G HN 0.952 nan 8.290 nan 0.000 0.512 311 G N -2.715 105.768 108.800 -0.529 0.000 2.623 311 G HA2 0.742 4.702 3.960 -0.000 0.000 0.290 311 G HA3 0.742 4.702 3.960 -0.000 0.000 0.290 311 G C -1.541 172.648 174.900 -1.186 0.000 1.437 311 G CA 0.161 44.477 45.100 -1.307 0.000 0.798 311 G HN 1.380 nan 8.290 nan 0.000 0.488 312 V N -0.726 118.846 119.914 -0.570 0.000 3.012 312 V HA 0.814 4.934 4.120 -0.000 0.000 0.307 312 V C -1.190 175.001 176.094 0.161 0.000 1.166 312 V CA -0.599 61.624 62.300 -0.129 0.000 0.974 312 V CB 1.990 33.804 31.823 -0.016 0.000 1.040 312 V HN 1.392 nan 8.190 nan 0.000 0.428 313 V N 6.960 127.012 119.914 0.230 0.000 2.962 313 V HA 0.851 4.970 4.120 -0.000 0.000 0.313 313 V C -0.884 175.309 176.094 0.165 0.000 1.099 313 V CA -0.510 61.925 62.300 0.226 0.000 0.971 313 V CB 2.046 34.023 31.823 0.256 0.000 1.028 313 V HN 1.083 nan 8.190 nan 0.000 0.430 314 M N 5.715 125.396 119.600 0.134 0.000 2.378 314 M HA 0.891 5.371 4.480 -0.000 0.000 0.289 314 M C -1.328 175.025 176.300 0.088 0.000 1.136 314 M CA -0.219 55.149 55.300 0.114 0.000 0.917 314 M CB 1.919 34.587 32.600 0.113 0.000 1.669 314 M HN 1.083 nan 8.290 nan 0.000 0.461 315 A N 2.725 125.593 122.820 0.081 0.000 2.539 315 A HA 1.001 5.321 4.320 -0.000 0.000 0.296 315 A C -0.902 176.714 177.584 0.054 0.000 1.073 315 A CA -0.362 51.712 52.037 0.063 0.000 0.700 315 A CB 1.942 20.985 19.000 0.072 0.000 1.296 315 A HN 1.052 nan 8.150 nan 0.000 0.405 316 G N 0.492 109.313 108.800 0.036 0.000 2.659 316 G HA2 0.582 4.541 3.960 -0.000 0.000 0.296 316 G HA3 0.582 4.541 3.960 -0.000 0.000 0.296 316 G C -1.061 173.854 174.900 0.026 0.000 1.369 316 G CA -0.248 44.868 45.100 0.028 0.000 0.937 316 G HN 0.905 nan 8.290 nan 0.000 0.485 317 D N -0.409 120.005 120.400 0.024 0.000 2.433 317 D HA 0.231 4.871 4.640 -0.000 0.000 0.255 317 D C 0.089 176.389 176.300 0.002 0.000 1.226 317 D CA -0.579 53.432 54.000 0.018 0.000 1.015 317 D CB 1.497 42.303 40.800 0.011 0.000 1.091 317 D HN 0.250 nan 8.370 nan 0.000 0.527 318 R N -0.594 119.901 120.500 -0.008 0.000 2.437 318 R HA 0.132 4.472 4.340 -0.000 0.000 0.257 318 R C 0.807 177.094 176.300 -0.022 0.000 0.927 318 R CA -0.410 55.681 56.100 -0.014 0.000 1.078 318 R CB -0.094 30.196 30.300 -0.017 0.000 1.161 318 R HN 0.485 nan 8.270 nan 0.000 0.529 319 R N 0.923 121.406 120.500 -0.030 0.000 2.539 319 R HA 0.244 4.584 4.340 -0.000 0.000 0.275 319 R C -0.671 175.601 176.300 -0.046 0.000 1.077 319 R CA 0.185 56.260 56.100 -0.041 0.000 1.097 319 R CB 0.874 31.143 30.300 -0.052 0.000 1.018 319 R HN -0.117 nan 8.270 nan 0.000 0.483 320 S N 1.391 117.059 115.700 -0.053 0.000 2.557 320 S HA 0.469 4.939 4.470 -0.000 0.000 0.291 320 S C -1.320 173.223 174.600 -0.096 0.000 1.116 320 S CA -0.591 57.569 58.200 -0.068 0.000 0.992 320 S CB 1.470 64.652 63.200 -0.030 0.000 1.028 320 S HN 0.736 nan 8.310 nan 0.000 0.484 321 T N 1.845 116.295 114.554 -0.174 0.000 2.907 321 T HA 0.614 4.964 4.350 -0.000 0.000 0.292 321 T C -1.098 173.516 174.700 -0.143 0.000 1.043 321 T CA -0.828 61.176 62.100 -0.160 0.000 1.003 321 T CB 1.677 70.436 68.868 -0.181 0.000 1.084 321 T HN 0.529 nan 8.240 nan 0.000 0.483 322 Q N 1.236 121.012 119.800 -0.040 0.000 2.464 322 Q HA 0.510 4.850 4.340 -0.000 0.000 0.256 322 Q C 0.760 176.785 176.000 0.043 0.000 1.020 322 Q CA -0.198 55.630 55.803 0.040 0.000 0.716 322 Q CB 1.136 29.897 28.738 0.038 0.000 1.230 322 Q HN 1.311 nan 8.270 nan 0.000 0.494 323 G N 2.898 111.750 108.800 0.086 0.000 2.536 323 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.280 323 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.280 323 G C 0.503 175.419 174.900 0.026 0.000 1.152 323 G CA 0.197 45.336 45.100 0.065 0.000 0.970 323 G HN 0.576 nan 8.290 nan 0.000 0.549 324 N N 0.715 119.423 118.700 0.012 0.000 2.373 324 N HA 0.187 4.927 4.740 -0.000 0.000 0.181 324 N C 1.085 176.587 175.510 -0.014 0.000 1.082 324 N CA 0.367 53.415 53.050 -0.003 0.000 0.885 324 N CB -0.009 38.478 38.487 -0.001 0.000 0.977 324 N HN 0.533 nan 8.380 nan 0.000 0.462 325 M N 0.818 120.412 119.600 -0.010 0.000 2.235 325 M HA 0.242 4.722 4.480 -0.000 0.000 0.351 325 M C 0.135 176.419 176.300 -0.027 0.000 1.178 325 M CA -0.048 55.243 55.300 -0.015 0.000 1.143 325 M CB 1.511 34.107 32.600 -0.007 0.000 1.530 325 M HN -0.189 nan 8.290 nan 0.000 0.461 326 I N 2.179 122.731 120.570 -0.029 0.000 2.379 326 I HA 0.016 4.186 4.170 -0.000 0.000 0.290 326 I C 1.010 177.110 176.117 -0.028 0.000 1.063 326 I CA 0.038 61.316 61.300 -0.037 0.000 1.351 326 I CB 1.009 38.987 38.000 -0.037 0.000 1.410 326 I HN 0.857 nan 8.210 nan 0.000 0.505 327 S N 3.672 119.354 115.700 -0.029 0.000 2.486 327 S HA 0.268 4.738 4.470 -0.000 0.000 0.220 327 S C 0.736 175.329 174.600 -0.012 0.000 1.011 327 S CA -0.018 58.172 58.200 -0.015 0.000 0.921 327 S CB 0.506 63.702 63.200 -0.008 0.000 0.785 327 S HN 0.689 nan 8.310 nan 0.000 0.517 328 G N 0.929 109.717 108.800 -0.020 0.000 2.733 328 G HA2 0.576 4.536 3.960 -0.000 0.000 0.297 328 G HA3 0.576 4.536 3.960 -0.000 0.000 0.297 328 G C -0.338 174.549 174.900 -0.021 0.000 1.422 328 G CA -1.115 43.977 45.100 -0.013 0.000 0.942 328 G HN 0.228 nan 8.290 nan 0.000 0.510 329 R N -0.129 120.360 120.500 -0.019 0.000 2.549 329 R HA 0.264 4.604 4.340 -0.000 0.000 0.344 329 R C 0.010 176.295 176.300 -0.026 0.000 0.979 329 R CA 0.106 56.188 56.100 -0.030 0.000 1.140 329 R CB 0.709 30.986 30.300 -0.038 0.000 1.377 329 R HN 0.465 nan 8.270 nan 0.000 0.541 330 D N 0.244 120.639 120.400 -0.009 0.000 2.500 330 D HA 0.031 4.671 4.640 -0.000 0.000 0.217 330 D C 0.278 176.585 176.300 0.012 0.000 1.159 330 D CA -0.246 53.755 54.000 0.001 0.000 0.828 330 D CB 0.203 41.010 40.800 0.011 0.000 1.039 330 D HN -0.098 nan 8.370 nan 0.000 0.512 331 V N 1.681 121.602 119.914 0.011 0.000 2.625 331 V HA -0.102 4.018 4.120 -0.000 0.000 0.305 331 V C 0.843 176.940 176.094 0.004 0.000 1.055 331 V CA 0.402 62.715 62.300 0.022 0.000 1.209 331 V CB -0.214 31.620 31.823 0.018 0.000 0.877 331 V HN 0.190 nan 8.190 nan 0.000 0.489 332 R N 4.358 124.861 120.500 0.006 0.000 2.346 332 R HA 0.408 4.748 4.340 -0.000 0.000 0.311 332 R C 0.430 176.629 176.300 -0.168 0.000 0.983 332 R CA -0.537 55.499 56.100 -0.106 0.000 0.880 332 R CB 0.709 30.920 30.300 -0.148 0.000 1.100 332 R HN 0.723 nan 8.270 nan 0.000 0.453 333 K N 2.308 122.582 120.400 -0.210 0.000 2.438 333 K HA 0.200 4.520 4.320 -0.000 0.000 0.206 333 K C -0.740 175.751 176.600 -0.182 0.000 1.081 333 K CA -0.098 56.116 56.287 -0.122 0.000 1.053 333 K CB 1.629 34.116 32.500 -0.022 0.000 0.908 333 K HN 0.227 nan 8.250 nan 0.000 0.556 334 V N 1.986 121.687 119.914 -0.356 0.000 2.409 334 V HA 0.377 4.497 4.120 -0.000 0.000 0.291 334 V C -1.283 174.557 176.094 -0.424 0.000 1.020 334 V CA -0.782 61.383 62.300 -0.225 0.000 0.848 334 V CB 0.758 32.525 31.823 -0.093 0.000 0.990 334 V HN 0.047 nan 8.190 nan 0.000 0.430 335 Y N 3.597 123.951 120.300 0.089 0.000 2.442 335 Y HA 0.574 5.124 4.550 -0.000 0.000 0.344 335 Y C 0.167 176.124 175.900 0.095 0.000 0.976 335 Y CA -1.032 57.120 58.100 0.086 0.000 1.040 335 Y CB 1.907 40.421 38.460 0.091 0.000 1.228 335 Y HN 0.469 nan 8.280 nan 0.000 0.451 336 I N 2.767 123.488 120.570 0.253 0.000 2.471 336 I HA 0.059 4.229 4.170 -0.000 0.000 0.286 336 I C 0.850 177.067 176.117 0.167 0.000 1.079 336 I CA 0.363 61.762 61.300 0.165 0.000 1.398 336 I CB 1.009 39.070 38.000 0.101 0.000 1.403 336 I HN 0.841 nan 8.210 nan 0.000 0.530 337 T N 0.064 114.714 114.554 0.160 0.000 3.001 337 T HA 0.179 4.528 4.350 -0.000 0.000 0.251 337 T C -0.026 174.696 174.700 0.036 0.000 1.040 337 T CA -0.179 61.994 62.100 0.121 0.000 0.985 337 T CB -0.037 68.963 68.868 0.219 0.000 1.011 337 T HN 0.739 nan 8.240 nan 0.000 0.509 338 D N -0.647 119.784 120.400 0.051 0.000 2.769 338 D HA 0.091 4.730 4.640 -0.000 0.000 0.309 338 D C -0.546 175.758 176.300 0.008 0.000 1.315 338 D CA -0.639 53.376 54.000 0.025 0.000 0.780 338 D CB 0.090 40.907 40.800 0.028 0.000 1.312 338 D HN -0.159 nan 8.370 nan 0.000 0.437 339 D N -1.013 119.366 120.400 -0.035 0.000 2.265 339 D HA -0.136 4.504 4.640 -0.000 0.000 0.208 339 D C 0.212 176.211 176.300 -0.501 0.000 0.977 339 D CA 1.365 55.222 54.000 -0.239 0.000 0.871 339 D CB 0.260 40.905 40.800 -0.259 0.000 0.925 339 D HN 0.334 nan 8.370 nan 0.000 0.485 340 Y N -0.417 119.938 120.300 0.091 0.000 2.707 340 Y HA 0.137 4.687 4.550 -0.000 0.000 0.249 340 Y C 0.420 176.427 175.900 0.178 0.000 1.166 340 Y CA -0.375 57.801 58.100 0.126 0.000 1.184 340 Y CB 0.930 39.479 38.460 0.150 0.000 1.240 340 Y HN -0.190 nan 8.280 nan 0.000 0.547 341 T N -1.860 112.839 114.554 0.242 0.000 2.889 341 T HA 0.913 5.263 4.350 -0.000 0.000 0.315 341 T C -0.936 173.899 174.700 0.225 0.000 1.291 341 T CA -0.679 61.590 62.100 0.281 0.000 1.028 341 T CB 2.024 71.104 68.868 0.354 0.000 1.235 341 T HN 0.093 nan 8.240 nan 0.000 0.491 342 A N 1.442 124.406 122.820 0.240 0.000 2.539 342 A HA 0.977 5.297 4.320 -0.000 0.000 0.296 342 A C -0.099 177.627 177.584 0.236 0.000 1.073 342 A CA -0.681 51.487 52.037 0.219 0.000 0.700 342 A CB 1.689 20.788 19.000 0.166 0.000 1.296 342 A HN 1.717 nan 8.150 nan 0.000 0.405 343 T N -1.261 113.434 114.554 0.234 0.000 2.876 343 T HA 0.768 5.118 4.350 -0.000 0.000 0.289 343 T C -0.119 174.684 174.700 0.171 0.000 1.014 343 T CA -0.101 62.117 62.100 0.198 0.000 0.986 343 T CB 1.761 70.733 68.868 0.174 0.000 1.021 343 T HN 1.685 nan 8.240 nan 0.000 0.458 344 G N 2.032 110.911 108.800 0.132 0.000 2.544 344 G HA2 0.674 4.634 3.960 -0.000 0.000 0.313 344 G HA3 0.674 4.634 3.960 -0.000 0.000 0.313 344 G C -0.977 173.976 174.900 0.089 0.000 1.316 344 G CA -0.929 44.230 45.100 0.097 0.000 0.944 344 G HN 0.904 nan 8.290 nan 0.000 0.489 345 I N 1.542 122.160 120.570 0.080 0.000 2.465 345 I HA 0.596 4.766 4.170 -0.000 0.000 0.291 345 I C 0.221 176.356 176.117 0.029 0.000 1.014 345 I CA -0.941 60.386 61.300 0.045 0.000 1.093 345 I CB 2.303 40.325 38.000 0.037 0.000 1.267 345 I HN 0.549 nan 8.210 nan 0.000 0.431 346 A N 4.455 127.283 122.820 0.014 0.000 2.318 346 A HA 0.978 5.298 4.320 -0.000 0.000 0.324 346 A C 0.114 177.698 177.584 0.000 0.000 1.170 346 A CA 0.070 52.119 52.037 0.020 0.000 0.810 346 A CB 1.295 20.314 19.000 0.032 0.000 1.198 346 A HN 1.043 nan 8.150 nan 0.000 0.484 347 G N 0.051 108.866 108.800 0.024 0.000 2.288 347 G HA2 0.314 4.274 3.960 -0.000 0.000 0.227 347 G HA3 0.314 4.274 3.960 -0.000 0.000 0.227 347 G C -0.317 174.615 174.900 0.054 0.000 1.339 347 G CA -0.121 44.990 45.100 0.019 0.000 1.057 347 G HN 1.015 nan 8.290 nan 0.000 0.470 348 T N 1.758 116.320 114.554 0.013 0.000 2.902 348 T HA 0.446 4.796 4.350 -0.000 0.000 0.301 348 T C 1.751 176.470 174.700 0.033 0.000 1.012 348 T CA 0.987 63.111 62.100 0.040 0.000 1.151 348 T CB 1.304 70.168 68.868 -0.007 0.000 0.946 348 T HN 1.479 nan 8.240 nan 0.000 0.542 349 A N 3.662 126.518 122.820 0.060 0.000 1.902 349 A HA 0.056 4.376 4.320 -0.000 0.000 0.217 349 A C 2.537 180.154 177.584 0.055 0.000 1.181 349 A CA 1.608 53.677 52.037 0.055 0.000 0.623 349 A CB -1.010 18.023 19.000 0.055 0.000 0.818 349 A HN 0.931 nan 8.150 nan 0.000 0.443 350 A N -0.467 122.383 122.820 0.050 0.000 1.877 350 A HA -0.029 4.291 4.320 -0.000 0.000 0.216 350 A C 2.228 179.850 177.584 0.063 0.000 1.186 350 A CA 1.895 53.965 52.037 0.055 0.000 0.620 350 A CB -1.012 18.016 19.000 0.047 0.000 0.822 350 A HN 0.432 nan 8.150 nan 0.000 0.443 351 V N -0.100 119.834 119.914 0.033 0.000 2.343 351 V HA -0.248 3.872 4.120 -0.000 0.000 0.247 351 V C 3.036 179.127 176.094 -0.006 0.000 1.051 351 V CA 1.940 64.246 62.300 0.011 0.000 1.036 351 V CB -1.344 30.416 31.823 -0.105 0.000 0.654 351 V HN 0.621 nan 8.190 nan 0.000 0.451 352 A N -0.309 122.495 122.820 -0.026 0.000 1.902 352 A HA -0.182 4.138 4.320 -0.000 0.000 0.217 352 A C 2.486 180.152 177.584 0.137 0.000 1.181 352 A CA 2.064 54.108 52.037 0.010 0.000 0.623 352 A CB -0.801 18.216 19.000 0.028 0.000 0.818 352 A HN 0.363 nan 8.150 nan 0.000 0.443 353 V N 0.114 120.110 119.914 0.136 0.000 2.343 353 V HA -0.195 3.925 4.120 -0.000 0.000 0.247 353 V C 2.349 178.517 176.094 0.123 0.000 1.051 353 V CA 2.647 65.033 62.300 0.143 0.000 1.036 353 V CB -0.599 31.294 31.823 0.117 0.000 0.654 353 V HN 0.576 nan 8.190 nan 0.000 0.451 354 E N -0.153 120.143 120.200 0.159 0.000 2.077 354 E HA -0.195 4.155 4.350 -0.000 0.000 0.193 354 E C 2.056 178.794 176.600 0.231 0.000 0.989 354 E CA 1.595 58.099 56.400 0.172 0.000 0.800 354 E CB -0.513 29.310 29.700 0.206 0.000 0.746 354 E HN 0.677 nan 8.360 nan 0.000 0.452 355 F N 1.133 121.097 119.950 0.023 0.000 2.134 355 F HA -0.115 4.412 4.527 -0.001 0.000 0.299 355 F C 2.464 178.295 175.800 0.051 0.000 1.097 355 F CA 0.953 58.965 58.000 0.020 0.000 1.264 355 F CB -0.960 38.029 39.000 -0.018 0.000 1.001 355 F HN -0.011 nan 8.300 nan 0.000 0.479 356 A N -0.305 122.666 122.820 0.251 0.000 1.902 356 A HA -0.226 4.094 4.320 -0.000 0.000 0.217 356 A C 2.351 179.978 177.584 0.072 0.000 1.181 356 A CA 1.858 54.003 52.037 0.181 0.000 0.623 356 A CB -0.774 18.342 19.000 0.194 0.000 0.818 356 A HN 0.324 nan 8.150 nan 0.000 0.443 357 R N -1.047 119.452 120.500 -0.001 0.000 2.075 357 R HA -0.085 4.254 4.340 -0.000 0.000 0.232 357 R C 2.048 178.361 176.300 0.021 0.000 1.126 357 R CA 1.498 57.576 56.100 -0.037 0.000 0.963 357 R CB -0.372 29.898 30.300 -0.051 0.000 0.858 357 R HN 0.443 nan 8.270 nan 0.000 0.435 358 L N -0.139 121.114 121.223 0.050 0.000 2.046 358 L HA -0.176 4.164 4.340 -0.000 0.000 0.208 358 L C 1.968 178.897 176.870 0.100 0.000 1.077 358 L CA 1.685 56.563 54.840 0.063 0.000 0.747 358 L CB -0.664 41.375 42.059 -0.033 0.000 0.896 358 L HN 0.224 nan 8.230 nan 0.000 0.432 359 Y N -0.002 120.265 120.300 -0.054 0.000 2.293 359 Y HA -0.113 4.437 4.550 -0.000 0.000 0.291 359 Y C 2.280 178.171 175.900 -0.016 0.000 1.137 359 Y CA 1.185 59.257 58.100 -0.046 0.000 1.202 359 Y CB -0.490 37.946 38.460 -0.039 0.000 0.990 359 Y HN 0.247 nan 8.280 nan 0.000 0.537 360 A N -1.075 121.726 122.820 -0.031 0.000 1.929 360 A HA -0.059 4.261 4.320 -0.000 0.000 0.216 360 A C 2.345 179.844 177.584 -0.141 0.000 1.176 360 A CA 1.547 53.507 52.037 -0.127 0.000 0.628 360 A CB -1.127 17.848 19.000 -0.042 0.000 0.816 360 A HN 0.286 nan 8.150 nan 0.000 0.444 361 V N 0.114 119.960 119.914 -0.114 0.000 2.307 361 V HA -0.256 3.864 4.120 -0.000 0.000 0.245 361 V C 2.577 178.569 176.094 -0.169 0.000 1.045 361 V CA 2.423 64.607 62.300 -0.194 0.000 1.024 361 V CB -0.641 31.014 31.823 -0.280 0.000 0.651 361 V HN 0.796 nan 8.190 nan 0.000 0.449 362 E N 0.016 120.178 120.200 -0.064 0.000 2.097 362 E HA -0.262 4.088 4.350 -0.000 0.000 0.196 362 E C 1.956 178.538 176.600 -0.029 0.000 1.000 362 E CA 1.607 58.014 56.400 0.013 0.000 0.804 362 E CB -0.262 29.464 29.700 0.042 0.000 0.740 362 E HN 0.362 nan 8.360 nan 0.000 0.454 363 L N 1.012 122.121 121.223 -0.189 0.000 2.027 363 L HA -0.089 4.251 4.340 -0.000 0.000 0.206 363 L C 2.413 179.269 176.870 -0.023 0.000 1.074 363 L CA 2.184 56.919 54.840 -0.175 0.000 0.745 363 L CB -0.820 41.037 42.059 -0.336 0.000 0.898 363 L HN 0.290 nan 8.230 nan 0.000 0.433 364 E N -1.883 118.291 120.200 -0.042 0.000 2.204 364 E HA -0.267 4.082 4.350 -0.000 0.000 0.194 364 E C 2.129 178.742 176.600 0.021 0.000 0.989 364 E CA 0.811 57.202 56.400 -0.015 0.000 0.824 364 E CB 0.036 29.704 29.700 -0.053 0.000 0.756 364 E HN 0.601 nan 8.360 nan 0.000 0.477 365 H N -0.986 118.028 119.070 -0.093 0.000 2.326 365 H HA -0.185 4.371 4.556 -0.000 0.000 0.301 365 H C 1.813 177.134 175.328 -0.012 0.000 1.081 365 H CA 2.130 58.123 56.048 -0.092 0.000 1.334 365 H CB -0.269 29.427 29.762 -0.111 0.000 1.385 365 H HN 0.263 nan 8.280 nan 0.000 0.504 366 Y N 1.106 121.442 120.300 0.060 0.000 2.181 366 Y HA -0.197 4.353 4.550 -0.000 0.000 0.288 366 Y C 2.618 178.487 175.900 -0.051 0.000 1.146 366 Y CA 2.012 60.112 58.100 -0.000 0.000 1.164 366 Y CB -0.126 38.345 38.460 0.017 0.000 0.982 366 Y HN 0.411 nan 8.280 nan 0.000 0.515 367 E N 0.106 120.384 120.200 0.131 0.000 2.110 367 E HA -0.219 4.131 4.350 -0.000 0.000 0.193 367 E C 1.976 178.529 176.600 -0.078 0.000 0.988 367 E CA 1.337 57.766 56.400 0.047 0.000 0.804 367 E CB -0.025 29.718 29.700 0.071 0.000 0.745 367 E HN 0.490 nan 8.360 nan 0.000 0.458 368 K N 0.062 120.393 120.400 -0.116 0.000 2.103 368 K HA -0.057 4.263 4.320 -0.000 0.000 0.204 368 K C 2.248 178.719 176.600 -0.215 0.000 1.052 368 K CA 0.835 57.031 56.287 -0.152 0.000 0.945 368 K CB 0.011 32.415 32.500 -0.161 0.000 0.722 368 K HN 0.196 nan 8.250 nan 0.000 0.443 369 L N 0.862 121.900 121.223 -0.309 0.000 2.109 369 L HA -0.124 4.215 4.340 -0.000 0.000 0.207 369 L C 1.750 178.434 176.870 -0.310 0.000 1.086 369 L CA 0.994 55.636 54.840 -0.329 0.000 0.760 369 L CB -0.062 41.758 42.059 -0.397 0.000 0.910 369 L HN 0.120 nan 8.230 nan 0.000 0.437 370 E N -0.480 119.482 120.200 -0.397 0.000 2.481 370 E HA 0.121 4.470 4.350 -0.000 0.000 0.198 370 E C 1.518 177.999 176.600 -0.198 0.000 1.027 370 E CA 0.707 56.887 56.400 -0.366 0.000 0.900 370 E CB 0.778 30.078 29.700 -0.666 0.000 0.993 370 E HN 0.404 nan 8.360 nan 0.000 0.482 371 G N 1.348 110.058 108.800 -0.149 0.000 2.189 371 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.267 371 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.267 371 G C 0.243 175.131 174.900 -0.021 0.000 0.975 371 G CA 0.784 45.840 45.100 -0.072 0.000 0.644 371 G HN 0.303 nan 8.290 nan 0.000 0.537 372 V N 1.331 121.246 119.914 0.002 0.000 2.932 372 V HA 0.748 4.868 4.120 -0.000 0.000 0.307 372 V C -2.245 173.956 176.094 0.179 0.000 1.147 372 V CA -1.532 60.817 62.300 0.081 0.000 0.951 372 V CB 2.676 34.548 31.823 0.081 0.000 1.031 372 V HN 0.093 nan 8.190 nan 0.000 0.426 373 P HA 0.182 nan 4.420 nan 0.000 0.272 373 P C -0.582 176.829 177.300 0.185 0.000 1.230 373 P CA -0.336 62.880 63.100 0.194 0.000 0.788 373 P CB 0.735 32.528 31.700 0.155 0.000 0.949 374 L N 2.119 123.377 121.223 0.059 0.000 2.482 374 L HA 0.118 4.458 4.340 -0.000 0.000 0.273 374 L C 1.429 178.290 176.870 -0.015 0.000 1.228 374 L CA 0.633 55.386 54.840 -0.144 0.000 0.827 374 L CB -0.477 41.386 42.059 -0.327 0.000 1.099 374 L HN 0.568 nan 8.230 nan 0.000 0.494 375 T N -0.576 113.954 114.554 -0.039 0.000 2.766 375 T HA 0.077 4.427 4.350 -0.000 0.000 0.295 375 T C 1.189 175.915 174.700 0.043 0.000 1.024 375 T CA -0.209 61.923 62.100 0.054 0.000 1.018 375 T CB 0.204 69.076 68.868 0.005 0.000 1.002 375 T HN 0.388 nan 8.240 nan 0.000 0.532 376 F N 1.653 121.617 119.950 0.024 0.000 2.069 376 F HA -0.014 4.513 4.527 -0.000 0.000 0.298 376 F C 2.672 178.440 175.800 -0.054 0.000 1.113 376 F CA 1.895 59.895 58.000 0.000 0.000 1.214 376 F CB -1.139 37.861 39.000 -0.001 0.000 0.978 376 F HN 0.750 nan 8.300 nan 0.000 0.474 377 A N 0.058 122.800 122.820 -0.130 0.000 1.986 377 A HA -0.133 4.187 4.320 -0.000 0.000 0.220 377 A C 2.471 179.866 177.584 -0.315 0.000 1.171 377 A CA 1.821 53.703 52.037 -0.259 0.000 0.640 377 A CB -1.810 17.112 19.000 -0.130 0.000 0.811 377 A HN 0.536 nan 8.150 nan 0.000 0.451 378 G N -0.579 108.078 108.800 -0.238 0.000 2.421 378 G HA2 -0.156 3.803 3.960 -0.000 0.000 0.217 378 G HA3 -0.156 3.803 3.960 -0.000 0.000 0.217 378 G C 1.640 176.382 174.900 -0.263 0.000 1.143 378 G CA 0.901 45.855 45.100 -0.242 0.000 0.784 378 G HN 0.591 nan 8.290 nan 0.000 0.541 379 K N -0.056 120.169 120.400 -0.292 0.000 2.097 379 K HA 0.073 4.393 4.320 -0.000 0.000 0.205 379 K C 2.362 178.863 176.600 -0.164 0.000 1.050 379 K CA 0.728 56.891 56.287 -0.208 0.000 0.938 379 K CB -0.194 32.169 32.500 -0.229 0.000 0.718 379 K HN 0.305 nan 8.250 nan 0.000 0.442 380 I N 1.658 121.989 120.570 -0.399 0.000 2.142 380 I HA -0.305 3.864 4.170 -0.000 0.000 0.240 380 I C 2.365 178.314 176.117 -0.280 0.000 1.078 380 I CA 1.027 62.122 61.300 -0.342 0.000 1.343 380 I CB -0.349 37.269 38.000 -0.637 0.000 1.046 380 I HN 0.251 nan 8.210 nan 0.000 0.405 381 N N 0.741 119.220 118.700 -0.367 0.000 2.205 381 N HA -0.228 4.511 4.740 -0.000 0.000 0.186 381 N C 2.001 177.446 175.510 -0.108 0.000 1.015 381 N CA 1.365 54.266 53.050 -0.249 0.000 0.862 381 N CB -0.046 38.314 38.487 -0.212 0.000 0.986 381 N HN 0.203 nan 8.380 nan 0.000 0.429 382 R N 0.549 120.998 120.500 -0.084 0.000 2.073 382 R HA 0.008 4.347 4.340 -0.000 0.000 0.229 382 R C 2.126 178.420 176.300 -0.010 0.000 1.120 382 R CA 0.573 56.664 56.100 -0.015 0.000 0.967 382 R CB -0.626 29.684 30.300 0.018 0.000 0.862 382 R HN 0.128 nan 8.270 nan 0.000 0.436 383 L N 0.260 121.443 121.223 -0.066 0.000 2.083 383 L HA 0.043 4.382 4.340 -0.000 0.000 0.209 383 L C 2.003 178.640 176.870 -0.389 0.000 1.083 383 L CA 2.118 56.717 54.840 -0.402 0.000 0.752 383 L CB -0.924 40.666 42.059 -0.781 0.000 0.899 383 L HN 0.255 nan 8.230 nan 0.000 0.433 384 A N -0.394 122.331 122.820 -0.157 0.000 1.902 384 A HA -0.193 4.127 4.320 -0.000 0.000 0.217 384 A C 2.273 179.893 177.584 0.059 0.000 1.181 384 A CA 2.108 54.204 52.037 0.099 0.000 0.623 384 A CB -0.818 18.398 19.000 0.360 0.000 0.818 384 A HN 0.491 nan 8.150 nan 0.000 0.443 385 I N -0.731 119.850 120.570 0.019 0.000 2.252 385 I HA -0.291 3.879 4.170 -0.000 0.000 0.245 385 I C 2.728 178.839 176.117 -0.011 0.000 1.102 385 I CA 1.409 62.721 61.300 0.019 0.000 1.385 385 I CB -0.258 37.747 38.000 0.008 0.000 1.064 385 I HN 0.339 nan 8.210 nan 0.000 0.414 386 M N -0.476 119.084 119.600 -0.066 0.000 2.086 386 M HA -0.200 4.280 4.480 -0.000 0.000 0.261 386 M C 2.421 178.734 176.300 0.021 0.000 1.067 386 M CA 1.568 56.798 55.300 -0.117 0.000 1.116 386 M CB -0.461 31.977 32.600 -0.270 0.000 1.348 386 M HN 0.095 nan 8.290 nan 0.000 0.407 387 V N 0.251 120.198 119.914 0.054 0.000 2.261 387 V HA -0.298 3.822 4.120 -0.000 0.000 0.246 387 V C 2.432 178.598 176.094 0.119 0.000 1.047 387 V CA 2.126 64.513 62.300 0.144 0.000 1.015 387 V CB -0.783 31.057 31.823 0.028 0.000 0.642 387 V HN 0.476 nan 8.190 nan 0.000 0.446 388 R N 0.393 120.948 120.500 0.093 0.000 2.105 388 R HA -0.136 4.204 4.340 -0.000 0.000 0.239 388 R C 2.013 178.354 176.300 0.067 0.000 1.135 388 R CA 1.650 57.801 56.100 0.085 0.000 0.967 388 R CB -0.656 29.696 30.300 0.088 0.000 0.861 388 R HN 0.552 nan 8.270 nan 0.000 0.442 389 G N -0.544 108.290 108.800 0.057 0.000 2.990 389 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.206 389 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.206 389 G C 0.684 175.622 174.900 0.063 0.000 1.169 389 G CA 0.164 45.289 45.100 0.042 0.000 0.819 389 G HN 0.366 nan 8.290 nan 0.000 0.517 390 N N -0.586 118.173 118.700 0.098 0.000 2.171 390 N HA 0.097 4.837 4.740 -0.000 0.000 0.212 390 N C 1.677 177.223 175.510 0.061 0.000 1.184 390 N CA -0.368 52.750 53.050 0.113 0.000 0.888 390 N CB 0.132 38.754 38.487 0.224 0.000 1.038 390 N HN 0.085 nan 8.380 nan 0.000 0.517 391 L N 0.875 122.127 121.223 0.049 0.000 2.013 391 L HA -0.031 4.308 4.340 -0.000 0.000 0.212 391 L C 2.056 178.936 176.870 0.018 0.000 1.073 391 L CA 2.168 57.026 54.840 0.030 0.000 0.753 391 L CB -0.987 41.090 42.059 0.031 0.000 0.890 391 L HN 0.212 nan 8.230 nan 0.000 0.432 392 A N -0.661 122.170 122.820 0.019 0.000 1.883 392 A HA -0.182 4.138 4.320 -0.000 0.000 0.217 392 A C 2.452 180.041 177.584 0.008 0.000 1.186 392 A CA 2.256 54.300 52.037 0.011 0.000 0.624 392 A CB -1.290 17.717 19.000 0.011 0.000 0.822 392 A HN 0.595 nan 8.150 nan 0.000 0.444 393 A N -0.357 122.472 122.820 0.014 0.000 1.902 393 A HA 0.184 4.504 4.320 -0.000 0.000 0.217 393 A C 2.477 180.058 177.584 -0.005 0.000 1.181 393 A CA 2.050 54.093 52.037 0.009 0.000 0.623 393 A CB -0.987 18.027 19.000 0.024 0.000 0.818 393 A HN 1.139 nan 8.150 nan 0.000 0.443 394 A N -1.131 121.684 122.820 -0.007 0.000 2.015 394 A HA -0.056 4.264 4.320 -0.000 0.000 0.219 394 A C 2.062 179.632 177.584 -0.024 0.000 1.163 394 A CA 1.674 53.695 52.037 -0.026 0.000 0.646 394 A CB -0.441 18.543 19.000 -0.027 0.000 0.806 394 A HN 0.425 nan 8.150 nan 0.000 0.448 395 M N -0.464 119.128 119.600 -0.014 0.000 2.296 395 M HA -0.089 4.391 4.480 -0.000 0.000 0.265 395 M C 1.433 177.721 176.300 -0.020 0.000 1.064 395 M CA 1.172 56.463 55.300 -0.015 0.000 1.109 395 M CB -1.032 31.563 32.600 -0.008 0.000 1.396 395 M HN 0.515 nan 8.290 nan 0.000 0.430 396 Q N -0.604 119.184 119.800 -0.019 0.000 2.247 396 Q HA 0.274 4.614 4.340 -0.000 0.000 0.205 396 Q C 0.994 176.975 176.000 -0.032 0.000 0.896 396 Q CA 0.331 56.121 55.803 -0.021 0.000 0.950 396 Q CB 0.317 29.047 28.738 -0.014 0.000 1.054 396 Q HN 0.699 nan 8.270 nan 0.000 0.482 397 G N 0.837 109.612 108.800 -0.043 0.000 2.195 397 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.246 397 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.246 397 G C 0.319 175.180 174.900 -0.065 0.000 0.984 397 G CA -0.361 44.700 45.100 -0.064 0.000 0.633 397 G HN 0.367 nan 8.290 nan 0.000 0.525 398 L N 1.367 122.562 121.223 -0.047 0.000 2.727 398 L HA 0.448 4.787 4.340 -0.000 0.000 0.237 398 L C 0.905 177.731 176.870 -0.074 0.000 1.370 398 L CA -0.590 54.222 54.840 -0.047 0.000 1.248 398 L CB -0.020 42.026 42.059 -0.021 0.000 1.556 398 L HN 0.314 nan 8.230 nan 0.000 0.420 399 L N 1.592 122.764 121.223 -0.085 0.000 2.397 399 L HA 0.530 4.870 4.340 -0.000 0.000 0.271 399 L C 0.212 176.985 176.870 -0.162 0.000 1.148 399 L CA 0.281 55.058 54.840 -0.104 0.000 0.825 399 L CB 1.093 43.106 42.059 -0.076 0.000 1.117 399 L HN 0.272 nan 8.230 nan 0.000 0.456 400 A N 5.629 128.308 122.820 -0.235 0.000 2.499 400 A HA 0.585 4.905 4.320 -0.000 0.000 0.280 400 A C -1.520 175.925 177.584 -0.232 0.000 1.135 400 A CA -0.405 51.425 52.037 -0.344 0.000 0.744 400 A CB 0.652 19.161 19.000 -0.818 0.000 1.213 400 A HN 0.557 nan 8.150 nan 0.000 0.434 401 L N 5.463 126.618 121.223 -0.114 0.000 2.283 401 L HA 0.499 4.838 4.340 -0.000 0.000 0.281 401 L C -2.161 174.715 176.870 0.010 0.000 1.033 401 L CA -1.518 53.307 54.840 -0.025 0.000 0.848 401 L CB 1.541 43.607 42.059 0.012 0.000 1.226 401 L HN 0.474 nan 8.230 nan 0.000 0.429 402 P HA 0.287 nan 4.420 nan 0.000 0.284 402 P C -1.383 176.046 177.300 0.215 0.000 1.258 402 P CA -0.696 62.439 63.100 0.058 0.000 0.824 402 P CB 2.245 33.895 31.700 -0.083 0.000 1.038 403 L N 2.938 124.270 121.223 0.183 0.000 2.381 403 L HA 0.540 4.880 4.340 -0.000 0.000 0.274 403 L C -1.258 175.748 176.870 0.227 0.000 0.988 403 L CA -0.913 54.059 54.840 0.219 0.000 0.824 403 L CB 1.486 43.634 42.059 0.148 0.000 1.263 403 L HN 0.208 nan 8.230 nan 0.000 0.410 404 L N 5.000 126.400 121.223 0.294 0.000 2.313 404 L HA 0.934 5.274 4.340 -0.000 0.000 0.283 404 L C -0.730 176.309 176.870 0.282 0.000 1.013 404 L CA -0.075 54.940 54.840 0.291 0.000 0.816 404 L CB 1.555 43.832 42.059 0.362 0.000 1.236 404 L HN 0.765 nan 8.230 nan 0.000 0.419 405 A N 3.303 126.281 122.820 0.263 0.000 2.355 405 A HA 0.956 5.276 4.320 -0.000 0.000 0.317 405 A C -0.317 177.429 177.584 0.271 0.000 1.094 405 A CA 0.109 52.283 52.037 0.228 0.000 0.764 405 A CB 1.347 20.451 19.000 0.172 0.000 1.230 405 A HN 0.973 nan 8.150 nan 0.000 0.448 406 G N -0.436 108.490 108.800 0.210 0.000 2.692 406 G HA2 0.523 4.483 3.960 -0.000 0.000 0.291 406 G HA3 0.523 4.483 3.960 -0.000 0.000 0.291 406 G C -2.052 172.836 174.900 -0.019 0.000 1.423 406 G CA -0.427 44.792 45.100 0.198 0.000 0.843 406 G HN 0.854 nan 8.290 nan 0.000 0.486 407 Y N 0.903 121.176 120.300 -0.045 0.000 2.364 407 Y HA 0.567 5.117 4.550 -0.000 0.000 0.340 407 Y C -0.924 174.829 175.900 -0.245 0.000 0.975 407 Y CA -0.842 57.185 58.100 -0.120 0.000 1.089 407 Y CB 2.216 40.724 38.460 0.079 0.000 1.192 407 Y HN 0.440 nan 8.280 nan 0.000 0.454 408 D N 6.396 126.342 120.400 -0.757 0.000 2.359 408 D HA 0.140 4.780 4.640 -0.000 0.000 0.230 408 D C 1.190 177.158 176.300 -0.553 0.000 1.118 408 D CA -0.259 53.417 54.000 -0.541 0.000 0.844 408 D CB 0.674 41.185 40.800 -0.482 0.000 1.059 408 D HN 0.692 nan 8.370 nan 0.000 0.493 409 I N 1.350 121.635 120.570 -0.475 0.000 2.286 409 I HA -0.176 3.993 4.170 -0.000 0.000 0.248 409 I C 0.798 176.674 176.117 -0.402 0.000 1.115 409 I CA 1.085 62.100 61.300 -0.476 0.000 1.392 409 I CB -0.460 37.128 38.000 -0.686 0.000 1.065 409 I HN 0.327 nan 8.210 nan 0.000 0.418 410 H N 1.742 120.740 119.070 -0.121 0.000 2.547 410 H HA 0.474 5.030 4.556 -0.000 0.000 0.266 410 H C 1.225 176.498 175.328 -0.090 0.000 0.988 410 H CA 0.083 56.085 56.048 -0.077 0.000 1.147 410 H CB -0.073 29.664 29.762 -0.042 0.000 1.365 410 H HN 0.453 nan 8.280 nan 0.000 0.589 411 A N 0.978 123.746 122.820 -0.087 0.000 2.498 411 A HA 0.072 4.391 4.320 -0.000 0.000 0.239 411 A C 1.639 179.182 177.584 -0.068 0.000 1.068 411 A CA 0.261 52.234 52.037 -0.108 0.000 0.766 411 A CB 0.234 19.096 19.000 -0.230 0.000 1.003 411 A HN 0.526 nan 8.150 nan 0.000 0.497 412 S N 1.043 116.718 115.700 -0.042 0.000 2.368 412 S HA -0.107 4.363 4.470 -0.000 0.000 0.225 412 S C 0.515 175.098 174.600 -0.029 0.000 1.030 412 S CA 1.356 59.542 58.200 -0.024 0.000 0.999 412 S CB -0.287 62.904 63.200 -0.015 0.000 0.844 412 S HN 0.831 nan 8.310 nan 0.000 0.459 413 D N 1.974 122.346 120.400 -0.047 0.000 2.308 413 D HA 0.395 5.035 4.640 -0.000 0.000 0.242 413 D C -1.668 174.597 176.300 -0.058 0.000 1.059 413 D CA -2.619 51.359 54.000 -0.037 0.000 0.830 413 D CB 1.943 42.727 40.800 -0.028 0.000 1.161 413 D HN -0.066 nan 8.370 nan 0.000 0.494 414 P HA -0.165 nan 4.420 nan 0.000 0.217 414 P C 1.040 178.361 177.300 0.036 0.000 1.150 414 P CA 1.004 64.123 63.100 0.031 0.000 0.832 414 P CB 0.474 32.226 31.700 0.086 0.000 0.787 415 Q N 0.595 120.410 119.800 0.025 0.000 2.124 415 Q HA -0.072 4.268 4.340 -0.000 0.000 0.202 415 Q C 2.045 178.037 176.000 -0.014 0.000 0.977 415 Q CA 1.940 57.761 55.803 0.031 0.000 0.850 415 Q CB -0.981 27.776 28.738 0.032 0.000 0.901 415 Q HN 0.427 nan 8.270 nan 0.000 0.429 416 S N -0.752 114.916 115.700 -0.054 0.000 2.597 416 S HA 0.399 4.869 4.470 -0.000 0.000 0.224 416 S C 1.650 176.142 174.600 -0.179 0.000 0.955 416 S CA 0.274 58.423 58.200 -0.085 0.000 0.933 416 S CB 0.381 63.546 63.200 -0.059 0.000 0.788 416 S HN 0.297 nan 8.310 nan 0.000 0.488 417 A N 2.028 124.680 122.820 -0.280 0.000 1.933 417 A HA 0.315 4.635 4.320 -0.000 0.000 0.218 417 A C 1.563 178.793 177.584 -0.589 0.000 1.175 417 A CA 0.885 52.574 52.037 -0.581 0.000 0.628 417 A CB -1.346 16.972 19.000 -1.137 0.000 0.814 417 A HN 0.663 nan 8.150 nan 0.000 0.444 418 G N 0.014 108.598 108.800 -0.360 0.000 2.432 418 G HA2 0.421 4.381 3.960 -0.000 0.000 0.239 418 G HA3 0.421 4.381 3.960 -0.000 0.000 0.239 418 G C -0.086 174.671 174.900 -0.238 0.000 1.291 418 G CA -0.392 44.565 45.100 -0.238 0.000 0.863 418 G HN 0.335 nan 8.290 nan 0.000 0.560 419 R N 1.175 121.530 120.500 -0.242 0.000 2.686 419 R HA 0.502 4.841 4.340 -0.000 0.000 0.283 419 R C -0.887 175.414 176.300 0.002 0.000 0.978 419 R CA -0.779 55.208 56.100 -0.189 0.000 0.897 419 R CB 2.251 32.246 30.300 -0.509 0.000 1.192 419 R HN 0.466 nan 8.270 nan 0.000 0.457 420 I N 1.964 122.568 120.570 0.057 0.000 2.478 420 I HA 0.399 4.569 4.170 -0.000 0.000 0.287 420 I C -0.644 175.541 176.117 0.114 0.000 1.042 420 I CA -1.012 60.347 61.300 0.099 0.000 1.067 420 I CB 2.363 40.394 38.000 0.050 0.000 1.233 420 I HN 0.077 nan 8.210 nan 0.000 0.431 421 V N 4.580 124.585 119.914 0.152 0.000 2.656 421 V HA 0.540 4.660 4.120 -0.000 0.000 0.307 421 V C -0.176 175.912 176.094 -0.010 0.000 1.051 421 V CA -0.511 61.831 62.300 0.069 0.000 0.893 421 V CB 2.210 34.104 31.823 0.118 0.000 0.999 421 V HN 0.853 nan 8.190 nan 0.000 0.426 422 S N 3.344 118.940 115.700 -0.174 0.000 2.607 422 S HA 0.888 5.358 4.470 -0.000 0.000 0.303 422 S C -1.118 173.228 174.600 -0.423 0.000 1.086 422 S CA -0.659 57.472 58.200 -0.114 0.000 0.995 422 S CB 1.842 65.017 63.200 -0.041 0.000 1.084 422 S HN 0.341 nan 8.310 nan 0.000 0.507 423 F N 0.990 120.984 119.950 0.073 0.000 2.540 423 F HA 0.446 4.973 4.527 -0.000 0.000 0.317 423 F C 0.145 175.966 175.800 0.035 0.000 1.104 423 F CA -0.787 57.260 58.000 0.079 0.000 0.913 423 F CB 1.725 40.773 39.000 0.079 0.000 1.170 423 F HN 0.747 nan 8.300 nan 0.000 0.450 424 D N 1.193 121.680 120.400 0.145 0.000 2.432 424 D HA 0.428 5.068 4.640 -0.000 0.000 0.258 424 D C 0.870 177.236 176.300 0.111 0.000 1.146 424 D CA -0.578 53.472 54.000 0.084 0.000 1.015 424 D CB 0.907 41.720 40.800 0.021 0.000 1.107 424 D HN 0.531 nan 8.370 nan 0.000 0.529 425 A N -0.155 122.703 122.820 0.062 0.000 2.178 425 A HA 0.154 4.474 4.320 -0.000 0.000 0.218 425 A C 1.866 179.487 177.584 0.062 0.000 1.157 425 A CA 1.453 53.521 52.037 0.052 0.000 0.689 425 A CB -0.991 18.021 19.000 0.021 0.000 0.787 425 A HN 0.671 nan 8.150 nan 0.000 0.465 426 A N -2.062 120.798 122.820 0.067 0.000 2.345 426 A HA 0.456 4.776 4.320 -0.000 0.000 0.225 426 A C 1.659 179.307 177.584 0.107 0.000 1.243 426 A CA 1.008 53.084 52.037 0.066 0.000 0.875 426 A CB -0.694 18.331 19.000 0.040 0.000 0.929 426 A HN 1.734 nan 8.150 nan 0.000 0.502 427 G N -1.412 107.488 108.800 0.166 0.000 2.195 427 G HA2 -0.077 3.883 3.960 -0.000 0.000 0.246 427 G HA3 -0.077 3.883 3.960 -0.000 0.000 0.246 427 G C 0.792 175.893 174.900 0.335 0.000 0.984 427 G CA 0.147 45.407 45.100 0.266 0.000 0.633 427 G HN 1.475 nan 8.290 nan 0.000 0.525 428 G N 0.700 109.599 108.800 0.164 0.000 2.380 428 G HA2 0.432 4.392 3.960 -0.000 0.000 0.242 428 G HA3 0.432 4.392 3.960 -0.000 0.000 0.242 428 G C 0.547 175.437 174.900 -0.018 0.000 1.298 428 G CA 0.489 45.592 45.100 0.006 0.000 0.878 428 G HN 1.029 nan 8.290 nan 0.000 0.542 429 W N 1.824 123.038 121.300 -0.144 0.000 2.781 429 W HA 0.680 5.340 4.660 -0.000 0.000 0.345 429 W C -0.983 175.351 176.519 -0.310 0.000 1.085 429 W CA -1.691 55.379 57.345 -0.459 0.000 1.198 429 W CB 1.359 30.473 29.460 -0.576 0.000 1.423 429 W HN 0.482 nan 8.180 nan 0.000 0.532 430 N N 1.006 119.567 118.700 -0.232 0.000 2.264 430 N HA 0.514 5.254 4.740 -0.000 0.000 0.288 430 N C -2.034 173.469 175.510 -0.012 0.000 1.094 430 N CA -0.555 52.379 53.050 -0.192 0.000 0.817 430 N CB 2.328 40.687 38.487 -0.214 0.000 1.604 430 N HN 0.479 nan 8.380 nan 0.000 0.473 431 I N 1.806 122.409 120.570 0.056 0.000 2.359 431 I HA 0.255 4.425 4.170 -0.000 0.000 0.294 431 I C -0.148 175.968 176.117 -0.002 0.000 0.987 431 I CA -0.775 60.580 61.300 0.093 0.000 1.225 431 I CB 1.313 39.426 38.000 0.188 0.000 1.366 431 I HN 0.401 nan 8.210 nan 0.000 0.466 432 E N 6.611 126.797 120.200 -0.024 0.000 2.129 432 E HA 0.081 4.431 4.350 -0.000 0.000 0.283 432 E C 0.403 176.954 176.600 -0.081 0.000 1.080 432 E CA -0.110 56.240 56.400 -0.083 0.000 0.867 432 E CB 0.765 30.392 29.700 -0.122 0.000 1.056 432 E HN 0.414 nan 8.360 nan 0.000 0.404 433 E N 2.191 122.340 120.200 -0.086 0.000 2.299 433 E HA -0.084 4.266 4.350 -0.000 0.000 0.193 433 E C 1.015 177.559 176.600 -0.093 0.000 0.998 433 E CA 0.339 56.700 56.400 -0.065 0.000 0.851 433 E CB 0.355 30.024 29.700 -0.050 0.000 0.795 433 E HN 0.464 nan 8.360 nan 0.000 0.492 434 E N 0.059 120.151 120.200 -0.181 0.000 2.110 434 E HA -0.128 4.222 4.350 -0.000 0.000 0.193 434 E C 1.370 177.763 176.600 -0.345 0.000 0.988 434 E CA 1.292 57.518 56.400 -0.290 0.000 0.804 434 E CB 0.107 29.512 29.700 -0.492 0.000 0.745 434 E HN 0.427 nan 8.360 nan 0.000 0.458 435 G N 0.050 108.662 108.800 -0.313 0.000 2.284 435 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.201 435 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.201 435 G C -0.019 174.723 174.900 -0.262 0.000 0.998 435 G CA 0.136 45.102 45.100 -0.224 0.000 0.651 435 G HN 0.283 nan 8.290 nan 0.000 0.489 436 Y N -1.513 118.611 120.300 -0.294 0.000 2.656 436 Y HA 0.871 5.421 4.550 -0.000 0.000 0.334 436 Y C -0.762 175.071 175.900 -0.112 0.000 1.179 436 Y CA -1.187 56.792 58.100 -0.201 0.000 1.050 436 Y CB 1.066 39.354 38.460 -0.287 0.000 1.308 436 Y HN 0.465 nan 8.280 nan 0.000 0.456 437 Q N 1.436 121.297 119.800 0.101 0.000 2.633 437 Q HA 0.873 5.213 4.340 -0.000 0.000 0.289 437 Q C -2.094 173.971 176.000 0.110 0.000 0.940 437 Q CA -0.073 55.764 55.803 0.056 0.000 0.785 437 Q CB 2.432 31.167 28.738 -0.005 0.000 1.467 437 Q HN 1.461 nan 8.270 nan 0.000 0.401 438 A N 0.535 123.405 122.820 0.082 0.000 2.606 438 A HA 0.888 5.208 4.320 -0.000 0.000 0.293 438 A C -1.391 176.227 177.584 0.056 0.000 1.082 438 A CA 0.005 52.090 52.037 0.079 0.000 0.685 438 A CB 1.251 20.302 19.000 0.085 0.000 1.284 438 A HN 1.406 nan 8.150 nan 0.000 0.408 439 V N -1.915 118.033 119.914 0.057 0.000 3.114 439 V HA 1.031 5.151 4.120 -0.000 0.000 0.308 439 V C 0.202 176.323 176.094 0.044 0.000 1.168 439 V CA -0.007 62.321 62.300 0.046 0.000 1.015 439 V CB 0.941 32.799 31.823 0.058 0.000 1.050 439 V HN 2.954 nan 8.190 nan 0.000 0.433 440 G N 1.700 110.521 108.800 0.035 0.000 2.462 440 G HA2 0.162 4.121 3.960 -0.000 0.000 0.685 440 G HA3 0.162 4.121 3.960 -0.000 0.000 0.685 440 G C 0.499 175.423 174.900 0.039 0.000 1.295 440 G CA 0.339 45.463 45.100 0.041 0.000 0.941 440 G HN 2.297 nan 8.290 nan 0.000 0.554 441 S N -1.267 114.466 115.700 0.054 0.000 2.442 441 S HA 0.165 4.634 4.470 -0.000 0.000 0.236 441 S C 1.981 176.632 174.600 0.084 0.000 1.007 441 S CA 1.953 60.190 58.200 0.062 0.000 0.965 441 S CB 0.069 63.314 63.200 0.075 0.000 0.773 441 S HN 2.144 nan 8.310 nan 0.000 0.504 442 G N 1.075 109.938 108.800 0.106 0.000 3.575 442 G HA2 0.282 4.242 3.960 -0.000 0.000 0.273 442 G HA3 0.282 4.242 3.960 -0.000 0.000 0.273 442 G C 1.124 176.090 174.900 0.110 0.000 1.053 442 G CA 0.283 45.509 45.100 0.210 0.000 0.803 442 G HN 0.599 nan 8.290 nan 0.000 0.528 443 S N 0.214 115.927 115.700 0.022 0.000 2.419 443 S HA -0.089 4.380 4.470 -0.000 0.000 0.235 443 S C 2.145 176.711 174.600 -0.058 0.000 1.019 443 S CA 0.720 58.922 58.200 0.004 0.000 0.982 443 S CB -0.167 63.035 63.200 0.004 0.000 0.789 443 S HN 0.119 nan 8.310 nan 0.000 0.490 444 L N 0.356 121.451 121.223 -0.213 0.000 2.056 444 L HA 0.188 4.527 4.340 -0.000 0.000 0.207 444 L C 2.224 178.953 176.870 -0.236 0.000 1.078 444 L CA 1.468 56.135 54.840 -0.288 0.000 0.749 444 L CB -1.042 40.723 42.059 -0.490 0.000 0.901 444 L HN 0.250 nan 8.230 nan 0.000 0.433 445 F N -0.542 119.418 119.950 0.016 0.000 2.102 445 F HA -0.173 4.354 4.527 -0.000 0.000 0.298 445 F C 2.502 178.310 175.800 0.014 0.000 1.105 445 F CA 1.038 59.044 58.000 0.010 0.000 1.239 445 F CB -1.491 37.508 39.000 -0.002 0.000 0.991 445 F HN 0.077 nan 8.300 nan 0.000 0.474 446 A N -0.227 122.700 122.820 0.179 0.000 1.902 446 A HA -0.204 4.116 4.320 -0.000 0.000 0.217 446 A C 2.270 179.893 177.584 0.065 0.000 1.181 446 A CA 1.710 53.815 52.037 0.113 0.000 0.623 446 A CB -0.700 18.361 19.000 0.103 0.000 0.818 446 A HN 0.327 nan 8.150 nan 0.000 0.443 447 K N -0.405 120.036 120.400 0.069 0.000 2.057 447 K HA -0.063 4.257 4.320 -0.000 0.000 0.206 447 K C 2.295 178.926 176.600 0.052 0.000 1.050 447 K CA 1.421 57.767 56.287 0.097 0.000 0.935 447 K CB -0.128 32.443 32.500 0.119 0.000 0.715 447 K HN 0.433 nan 8.250 nan 0.000 0.439 448 S N -0.007 115.722 115.700 0.048 0.000 2.428 448 S HA -0.100 4.370 4.470 -0.000 0.000 0.230 448 S C 1.876 176.489 174.600 0.023 0.000 1.014 448 S CA 1.095 59.323 58.200 0.046 0.000 0.957 448 S CB -0.052 63.188 63.200 0.066 0.000 0.784 448 S HN 0.312 nan 8.310 nan 0.000 0.499 449 S N 1.415 117.132 115.700 0.028 0.000 2.357 449 S HA 0.010 4.480 4.470 -0.000 0.000 0.221 449 S C 1.908 176.466 174.600 -0.070 0.000 1.031 449 S CA 0.998 59.206 58.200 0.013 0.000 0.982 449 S CB -0.297 62.933 63.200 0.050 0.000 0.853 449 S HN 0.441 nan 8.310 nan 0.000 0.458 450 M N 1.045 120.537 119.600 -0.179 0.000 2.213 450 M HA -0.077 4.403 4.480 -0.000 0.000 0.263 450 M C 2.278 178.256 176.300 -0.536 0.000 1.062 450 M CA 1.417 56.467 55.300 -0.417 0.000 1.105 450 M CB -0.340 31.811 32.600 -0.748 0.000 1.385 450 M HN 0.305 nan 8.290 nan 0.000 0.417 451 K N 0.496 120.654 120.400 -0.403 0.000 2.113 451 K HA -0.194 4.126 4.320 -0.000 0.000 0.208 451 K C 1.821 178.409 176.600 -0.021 0.000 1.047 451 K CA 1.268 57.479 56.287 -0.126 0.000 0.928 451 K CB 0.186 32.714 32.500 0.046 0.000 0.716 451 K HN 0.132 nan 8.250 nan 0.000 0.446 452 K N 0.255 120.640 120.400 -0.025 0.000 2.166 452 K HA 0.038 4.358 4.320 -0.000 0.000 0.201 452 K C 2.003 178.614 176.600 0.019 0.000 1.052 452 K CA 0.697 56.993 56.287 0.015 0.000 0.969 452 K CB 0.057 32.567 32.500 0.017 0.000 0.761 452 K HN 0.227 nan 8.250 nan 0.000 0.459 453 L N -0.032 121.192 121.223 0.001 0.000 2.492 453 L HA -0.045 4.295 4.340 -0.000 0.000 0.223 453 L C 2.165 179.071 176.870 0.059 0.000 1.132 453 L CA 0.303 55.154 54.840 0.018 0.000 0.850 453 L CB -0.387 41.677 42.059 0.008 0.000 0.966 453 L HN 0.028 nan 8.230 nan 0.000 0.454 454 Y N 1.714 121.959 120.300 -0.091 0.000 2.165 454 Y HA -0.332 4.218 4.550 -0.000 0.000 0.286 454 Y C 2.939 178.853 175.900 0.023 0.000 1.155 454 Y CA 1.375 59.453 58.100 -0.037 0.000 1.164 454 Y CB -0.399 38.054 38.460 -0.011 0.000 0.978 454 Y HN 0.299 nan 8.280 nan 0.000 0.513 455 S N -0.564 115.122 115.700 -0.023 0.000 2.440 455 S HA -0.278 4.192 4.470 -0.000 0.000 0.240 455 S C 1.599 176.128 174.600 -0.118 0.000 1.014 455 S CA 1.520 59.667 58.200 -0.089 0.000 0.980 455 S CB -0.635 62.560 63.200 -0.007 0.000 0.775 455 S HN 0.676 nan 8.310 nan 0.000 0.499 456 Q N 0.616 120.362 119.800 -0.089 0.000 2.482 456 Q HA 0.193 4.533 4.340 -0.000 0.000 0.209 456 Q C -0.396 175.542 176.000 -0.102 0.000 0.961 456 Q CA 0.130 55.889 55.803 -0.074 0.000 0.945 456 Q CB 0.034 28.749 28.738 -0.039 0.000 1.012 456 Q HN 0.419 nan 8.270 nan 0.000 0.515 457 V N 1.464 121.264 119.914 -0.191 0.000 2.406 457 V HA 0.080 4.200 4.120 -0.000 0.000 0.272 457 V C 0.932 176.946 176.094 -0.133 0.000 1.043 457 V CA 0.495 62.697 62.300 -0.163 0.000 0.915 457 V CB 1.175 32.871 31.823 -0.212 0.000 0.988 457 V HN 0.327 nan 8.190 nan 0.000 0.466 458 T N -0.304 114.209 114.554 -0.068 0.000 3.041 458 T HA 0.321 4.670 4.350 -0.000 0.000 0.276 458 T C -0.084 174.607 174.700 -0.014 0.000 0.948 458 T CA 0.321 62.399 62.100 -0.036 0.000 0.885 458 T CB 0.050 68.892 68.868 -0.042 0.000 1.175 458 T HN 0.769 nan 8.240 nan 0.000 0.529 459 D N -1.555 118.799 120.400 -0.078 0.000 2.725 459 D HA 0.461 5.100 4.640 -0.000 0.000 0.292 459 D C 1.285 177.221 176.300 -0.608 0.000 1.288 459 D CA -0.453 53.412 54.000 -0.224 0.000 0.784 459 D CB 0.300 41.006 40.800 -0.156 0.000 1.308 459 D HN -0.066 nan 8.370 nan 0.000 0.429 460 G N -0.476 107.659 108.800 -1.108 0.000 2.503 460 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.221 460 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.221 460 G C 0.854 175.489 174.900 -0.441 0.000 1.131 460 G CA 1.267 45.669 45.100 -1.164 0.000 0.756 460 G HN 0.583 nan 8.290 nan 0.000 0.572 461 D N 0.401 120.630 120.400 -0.286 0.000 2.103 461 D HA -0.090 4.550 4.640 -0.000 0.000 0.199 461 D C 3.027 179.259 176.300 -0.113 0.000 0.978 461 D CA 1.545 55.452 54.000 -0.155 0.000 0.829 461 D CB -0.176 40.553 40.800 -0.118 0.000 0.981 461 D HN 0.472 nan 8.370 nan 0.000 0.464 462 S N 0.231 115.863 115.700 -0.114 0.000 2.383 462 S HA -0.055 4.414 4.470 -0.000 0.000 0.227 462 S C 2.269 176.845 174.600 -0.039 0.000 1.026 462 S CA 1.244 59.403 58.200 -0.069 0.000 0.981 462 S CB -0.836 62.324 63.200 -0.068 0.000 0.818 462 S HN 0.219 nan 8.310 nan 0.000 0.472 463 G N 2.131 110.903 108.800 -0.048 0.000 2.446 463 G HA2 -0.167 3.792 3.960 -0.000 0.000 0.217 463 G HA3 -0.167 3.792 3.960 -0.000 0.000 0.217 463 G C 1.383 176.323 174.900 0.067 0.000 1.168 463 G CA 1.097 46.235 45.100 0.063 0.000 0.771 463 G HN 0.491 nan 8.290 nan 0.000 0.551 464 L N 0.274 121.502 121.223 0.009 0.000 2.201 464 L HA 0.160 4.500 4.340 -0.000 0.000 0.212 464 L C 2.638 179.520 176.870 0.020 0.000 1.105 464 L CA 1.617 56.473 54.840 0.026 0.000 0.775 464 L CB -0.407 41.649 42.059 -0.005 0.000 0.913 464 L HN 0.182 nan 8.230 nan 0.000 0.440 465 R N -0.927 119.573 120.500 -0.001 0.000 2.064 465 R HA -0.116 4.224 4.340 -0.000 0.000 0.228 465 R C 2.148 178.459 176.300 0.020 0.000 1.144 465 R CA 1.918 58.016 56.100 -0.004 0.000 0.932 465 R CB -0.566 29.721 30.300 -0.022 0.000 0.833 465 R HN 0.278 nan 8.270 nan 0.000 0.429 466 V N 1.433 121.364 119.914 0.029 0.000 2.311 466 V HA -0.367 3.752 4.120 -0.000 0.000 0.256 466 V C 2.455 178.586 176.094 0.062 0.000 1.077 466 V CA 2.216 64.544 62.300 0.047 0.000 1.067 466 V CB -0.871 30.999 31.823 0.078 0.000 0.659 466 V HN 0.591 nan 8.190 nan 0.000 0.451 467 A N -0.840 122.027 122.820 0.077 0.000 1.897 467 A HA -0.116 4.204 4.320 -0.000 0.000 0.215 467 A C 2.303 179.936 177.584 0.083 0.000 1.181 467 A CA 1.817 53.906 52.037 0.087 0.000 0.620 467 A CB -0.539 18.522 19.000 0.101 0.000 0.821 467 A HN 0.364 nan 8.150 nan 0.000 0.443 468 V N -0.023 119.934 119.914 0.072 0.000 2.759 468 V HA -0.195 3.925 4.120 -0.000 0.000 0.256 468 V C 2.362 178.521 176.094 0.108 0.000 1.080 468 V CA 2.078 64.429 62.300 0.086 0.000 1.101 468 V CB -0.526 31.335 31.823 0.063 0.000 0.698 468 V HN 0.718 nan 8.190 nan 0.000 0.477 469 E N 0.225 120.473 120.200 0.081 0.000 2.076 469 E HA -0.121 4.229 4.350 -0.000 0.000 0.190 469 E C 2.317 179.006 176.600 0.147 0.000 0.979 469 E CA 1.005 57.464 56.400 0.099 0.000 0.807 469 E CB -0.162 29.564 29.700 0.043 0.000 0.761 469 E HN 0.557 nan 8.360 nan 0.000 0.454 470 A N 0.798 123.679 122.820 0.101 0.000 1.940 470 A HA -0.172 4.148 4.320 -0.000 0.000 0.219 470 A C 2.025 179.676 177.584 0.113 0.000 1.176 470 A CA 0.999 53.091 52.037 0.091 0.000 0.631 470 A CB -0.449 18.585 19.000 0.056 0.000 0.814 470 A HN 0.287 nan 8.150 nan 0.000 0.446 471 L N -2.102 119.193 121.223 0.120 0.000 2.217 471 L HA -0.029 4.310 4.340 -0.000 0.000 0.211 471 L C 2.167 179.107 176.870 0.117 0.000 1.107 471 L CA 1.444 56.349 54.840 0.110 0.000 0.783 471 L CB -0.908 41.215 42.059 0.108 0.000 0.919 471 L HN 0.592 nan 8.230 nan 0.000 0.442 472 Y N 0.072 120.392 120.300 0.033 0.000 2.184 472 Y HA -0.193 4.356 4.550 -0.000 0.000 0.290 472 Y C 2.273 178.175 175.900 0.003 0.000 1.129 472 Y CA 1.632 59.743 58.100 0.019 0.000 1.144 472 Y CB -0.038 38.435 38.460 0.021 0.000 0.995 472 Y HN 0.216 nan 8.280 nan 0.000 0.513 473 D N 0.093 120.544 120.400 0.084 0.000 2.144 473 D HA -0.168 4.471 4.640 -0.000 0.000 0.199 473 D C 2.223 178.485 176.300 -0.064 0.000 0.984 473 D CA 1.377 55.376 54.000 -0.002 0.000 0.834 473 D CB -0.427 40.426 40.800 0.089 0.000 0.955 473 D HN 0.485 nan 8.370 nan 0.000 0.465 474 A N 1.020 123.853 122.820 0.022 0.000 1.898 474 A HA -0.018 4.302 4.320 -0.000 0.000 0.216 474 A C 2.305 179.847 177.584 -0.071 0.000 1.181 474 A CA 1.957 54.036 52.037 0.069 0.000 0.620 474 A CB -0.562 18.515 19.000 0.128 0.000 0.819 474 A HN 0.228 nan 8.150 nan 0.000 0.442 475 A N -0.483 122.259 122.820 -0.131 0.000 2.015 475 A HA -0.137 4.183 4.320 -0.000 0.000 0.219 475 A C 1.808 179.236 177.584 -0.260 0.000 1.163 475 A CA 1.891 53.821 52.037 -0.178 0.000 0.646 475 A CB -0.504 18.380 19.000 -0.194 0.000 0.806 475 A HN 0.452 nan 8.150 nan 0.000 0.448 476 D N 0.032 120.223 120.400 -0.348 0.000 2.144 476 D HA -0.098 4.542 4.640 -0.000 0.000 0.200 476 D C 0.759 176.856 176.300 -0.339 0.000 0.978 476 D CA 1.306 55.097 54.000 -0.348 0.000 0.833 476 D CB -0.037 40.554 40.800 -0.348 0.000 0.961 476 D HN 0.426 nan 8.370 nan 0.000 0.470 477 D N -0.766 119.341 120.400 -0.488 0.000 2.398 477 D HA 0.053 4.693 4.640 -0.000 0.000 0.210 477 D C -0.338 175.644 176.300 -0.530 0.000 1.094 477 D CA 0.025 53.591 54.000 -0.722 0.000 0.839 477 D CB 0.686 40.548 40.800 -1.564 0.000 0.963 477 D HN 0.184 nan 8.370 nan 0.000 0.506 478 D N -0.158 120.081 120.400 -0.268 0.000 2.696 478 D HA 0.095 4.734 4.640 -0.000 0.000 0.251 478 D C 0.992 177.258 176.300 -0.056 0.000 1.188 478 D CA -0.538 53.437 54.000 -0.042 0.000 0.876 478 D CB 1.618 42.500 40.800 0.136 0.000 1.334 478 D HN -0.205 nan 8.370 nan 0.000 0.540 479 S N 2.258 117.934 115.700 -0.040 0.000 2.515 479 S HA 0.016 4.486 4.470 -0.000 0.000 0.231 479 S C 1.722 176.295 174.600 -0.045 0.000 0.987 479 S CA 0.468 58.639 58.200 -0.049 0.000 0.936 479 S CB 0.049 63.226 63.200 -0.040 0.000 0.766 479 S HN 0.453 nan 8.310 nan 0.000 0.528 480 A N 0.982 123.784 122.820 -0.029 0.000 2.123 480 A HA 0.287 4.606 4.320 -0.000 0.000 0.214 480 A C 1.063 178.618 177.584 -0.048 0.000 1.152 480 A CA 0.382 52.388 52.037 -0.052 0.000 0.728 480 A CB -0.280 18.691 19.000 -0.049 0.000 0.814 480 A HN 0.427 nan 8.150 nan 0.000 0.464 481 T N 0.755 115.292 114.554 -0.029 0.000 2.767 481 T HA 0.514 4.864 4.350 -0.000 0.000 0.284 481 T C 0.288 174.958 174.700 -0.049 0.000 0.973 481 T CA 0.052 62.137 62.100 -0.025 0.000 0.996 481 T CB 1.416 70.284 68.868 -0.000 0.000 0.927 481 T HN 0.322 nan 8.240 nan 0.000 0.456 482 G N 1.770 110.542 108.800 -0.047 0.000 2.356 482 G HA2 0.578 4.537 3.960 -0.000 0.000 0.298 482 G HA3 0.578 4.537 3.960 -0.000 0.000 0.298 482 G C 0.353 175.220 174.900 -0.055 0.000 1.145 482 G CA -0.620 44.444 45.100 -0.060 0.000 0.850 482 G HN 0.851 nan 8.290 nan 0.000 0.487 483 G N 1.286 110.041 108.800 -0.075 0.000 2.537 483 G HA2 0.665 4.625 3.960 -0.000 0.000 0.297 483 G HA3 0.665 4.625 3.960 -0.000 0.000 0.297 483 G C -2.192 172.688 174.900 -0.033 0.000 1.310 483 G CA -1.150 43.922 45.100 -0.046 0.000 1.027 483 G HN 0.571 nan 8.290 nan 0.000 0.505 484 P HA 0.080 nan 4.420 nan 0.000 0.262 484 P C -0.956 176.210 177.300 -0.223 0.000 1.199 484 P CA 0.052 63.084 63.100 -0.113 0.000 0.763 484 P CB 0.909 32.676 31.700 0.111 0.000 0.790 485 D N 3.865 124.023 120.400 -0.404 0.000 2.441 485 D HA 0.060 4.700 4.640 -0.000 0.000 0.221 485 D C 0.877 176.963 176.300 -0.356 0.000 1.156 485 D CA -0.408 53.413 54.000 -0.298 0.000 0.896 485 D CB 0.378 41.032 40.800 -0.243 0.000 1.028 485 D HN 0.005 nan 8.370 nan 0.000 0.509 486 L N 3.826 124.941 121.223 -0.180 0.000 2.376 486 L HA -0.070 4.270 4.340 -0.000 0.000 0.219 486 L C 2.312 179.162 176.870 -0.034 0.000 1.133 486 L CA 0.636 55.436 54.840 -0.066 0.000 0.816 486 L CB -0.264 41.814 42.059 0.033 0.000 0.933 486 L HN 0.339 nan 8.230 nan 0.000 0.449 487 V N -0.952 118.930 119.914 -0.053 0.000 2.488 487 V HA -0.149 3.971 4.120 -0.000 0.000 0.246 487 V C 2.338 178.415 176.094 -0.029 0.000 1.046 487 V CA 1.393 63.676 62.300 -0.028 0.000 1.053 487 V CB -0.378 31.428 31.823 -0.028 0.000 0.679 487 V HN 0.391 nan 8.190 nan 0.000 0.458 488 R N -0.289 120.173 120.500 -0.063 0.000 2.290 488 R HA 0.287 4.626 4.340 -0.000 0.000 0.197 488 R C 1.374 177.648 176.300 -0.044 0.000 0.913 488 R CA 0.620 56.691 56.100 -0.048 0.000 1.040 488 R CB 0.469 30.733 30.300 -0.061 0.000 0.992 488 R HN 0.526 nan 8.270 nan 0.000 0.500 489 G N 2.273 111.015 108.800 -0.096 0.000 2.298 489 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.287 489 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.287 489 G C -0.103 174.730 174.900 -0.111 0.000 1.075 489 G CA -0.098 44.993 45.100 -0.015 0.000 0.960 489 G HN 0.217 nan 8.290 nan 0.000 0.502 490 I N -0.362 119.928 120.570 -0.466 0.000 2.378 490 I HA 0.682 4.851 4.170 -0.000 0.000 0.291 490 I C 0.114 175.861 176.117 -0.616 0.000 0.992 490 I CA -0.827 60.292 61.300 -0.302 0.000 1.154 490 I CB 1.080 38.976 38.000 -0.174 0.000 1.315 490 I HN 0.023 nan 8.210 nan 0.000 0.448 491 F N 5.343 125.300 119.950 0.012 0.000 2.631 491 F HA 0.583 5.109 4.527 -0.000 0.000 0.328 491 F C -2.286 173.521 175.800 0.013 0.000 1.067 491 F CA -2.480 55.530 58.000 0.017 0.000 0.969 491 F CB 0.901 39.910 39.000 0.016 0.000 1.332 491 F HN 0.195 nan 8.300 nan 0.000 0.490 492 P HA 0.119 nan 4.420 nan 0.000 0.269 492 P C -0.616 176.746 177.300 0.104 0.000 1.217 492 P CA -0.178 62.993 63.100 0.118 0.000 0.783 492 P CB 0.409 32.179 31.700 0.117 0.000 0.898 493 T N -1.403 113.181 114.554 0.050 0.000 2.895 493 T HA 0.815 5.165 4.350 -0.000 0.000 0.283 493 T C -0.587 174.126 174.700 0.021 0.000 1.014 493 T CA -0.764 61.351 62.100 0.025 0.000 1.037 493 T CB 1.495 70.348 68.868 -0.026 0.000 1.006 493 T HN 0.449 nan 8.240 nan 0.000 0.468 494 A N 1.475 124.308 122.820 0.023 0.000 2.566 494 A HA 0.834 5.154 4.320 -0.000 0.000 0.292 494 A C -1.219 176.385 177.584 0.034 0.000 1.112 494 A CA -0.841 51.216 52.037 0.034 0.000 0.707 494 A CB 1.945 20.972 19.000 0.045 0.000 1.302 494 A HN 0.941 nan 8.150 nan 0.000 0.409 495 V N 1.351 121.297 119.914 0.053 0.000 2.733 495 V HA 0.538 4.658 4.120 -0.000 0.000 0.306 495 V C -0.909 175.238 176.094 0.087 0.000 1.084 495 V CA -0.295 62.041 62.300 0.060 0.000 0.905 495 V CB 1.782 33.645 31.823 0.066 0.000 1.010 495 V HN 0.871 nan 8.190 nan 0.000 0.424 496 I N 5.348 125.970 120.570 0.086 0.000 2.530 496 I HA 0.688 4.858 4.170 -0.000 0.000 0.297 496 I C -1.293 174.891 176.117 0.111 0.000 1.011 496 I CA -0.662 60.719 61.300 0.134 0.000 1.107 496 I CB 1.651 39.731 38.000 0.134 0.000 1.285 496 I HN 0.591 nan 8.210 nan 0.000 0.436 497 I N 6.639 127.292 120.570 0.138 0.000 2.512 497 I HA 0.406 4.576 4.170 -0.000 0.000 0.287 497 I C -1.422 174.721 176.117 0.043 0.000 1.069 497 I CA -0.508 60.839 61.300 0.078 0.000 1.056 497 I CB 1.691 39.762 38.000 0.119 0.000 1.229 497 I HN 0.580 nan 8.210 nan 0.000 0.429 498 D N 4.702 125.048 120.400 -0.090 0.000 2.801 498 D HA 0.494 5.134 4.640 -0.000 0.000 0.277 498 D C 0.957 176.802 176.300 -0.760 0.000 1.125 498 D CA -0.525 53.284 54.000 -0.319 0.000 1.102 498 D CB 0.699 41.467 40.800 -0.055 0.000 1.400 498 D HN 0.342 nan 8.370 nan 0.000 0.601 499 A N -0.589 121.722 122.820 -0.848 0.000 2.024 499 A HA -0.155 4.165 4.320 -0.000 0.000 0.220 499 A C 1.184 178.706 177.584 -0.102 0.000 1.164 499 A CA 1.649 53.325 52.037 -0.602 0.000 0.643 499 A CB -0.806 18.060 19.000 -0.224 0.000 0.806 499 A HN 0.519 nan 8.150 nan 0.000 0.451 500 D N -0.548 119.795 120.400 -0.096 0.000 2.336 500 D HA 0.354 4.993 4.640 -0.000 0.000 0.229 500 D C 1.083 177.311 176.300 -0.120 0.000 1.061 500 D CA 1.232 55.207 54.000 -0.042 0.000 0.875 500 D CB -0.107 40.666 40.800 -0.046 0.000 0.904 500 D HN 0.639 nan 8.370 nan 0.000 0.525 501 G N 0.374 109.041 108.800 -0.222 0.000 2.592 501 G HA2 0.085 4.044 3.960 -0.000 0.000 0.684 501 G HA3 0.085 4.044 3.960 -0.000 0.000 0.684 501 G C -0.621 174.111 174.900 -0.279 0.000 1.291 501 G CA -0.520 44.252 45.100 -0.547 0.000 0.891 501 G HN 0.355 nan 8.290 nan 0.000 0.544 502 A N -0.609 122.055 122.820 -0.261 0.000 2.320 502 A HA 0.843 5.163 4.320 -0.000 0.000 0.287 502 A C 0.623 178.173 177.584 -0.057 0.000 1.181 502 A CA 0.398 52.378 52.037 -0.094 0.000 0.831 502 A CB 0.705 19.679 19.000 -0.044 0.000 1.102 502 A HN 2.395 nan 8.150 nan 0.000 0.513 503 V N 0.696 120.600 119.914 -0.018 0.000 2.680 503 V HA 0.536 4.656 4.120 -0.000 0.000 0.309 503 V C -0.730 175.371 176.094 0.013 0.000 1.052 503 V CA -1.066 61.229 62.300 -0.009 0.000 0.908 503 V CB 1.900 33.715 31.823 -0.014 0.000 1.001 503 V HN 0.740 nan 8.190 nan 0.000 0.431 504 D N 3.101 123.509 120.400 0.014 0.000 2.351 504 D HA 0.306 4.945 4.640 -0.000 0.000 0.251 504 D C 0.044 176.350 176.300 0.011 0.000 1.137 504 D CA 0.214 54.225 54.000 0.019 0.000 0.879 504 D CB 1.954 42.768 40.800 0.022 0.000 1.181 504 D HN 0.551 nan 8.370 nan 0.000 0.448 505 V N 5.358 125.279 119.914 0.012 0.000 2.555 505 V HA 0.128 4.248 4.120 -0.000 0.000 0.286 505 V C -1.622 174.468 176.094 -0.007 0.000 1.044 505 V CA -1.152 61.149 62.300 0.001 0.000 1.026 505 V CB 0.815 32.641 31.823 0.004 0.000 0.981 505 V HN 0.452 nan 8.190 nan 0.000 0.480 506 P HA 0.110 nan 4.420 nan 0.000 0.271 506 P C 0.680 177.953 177.300 -0.044 0.000 1.216 506 P CA -0.136 62.949 63.100 -0.024 0.000 0.771 506 P CB 1.121 32.804 31.700 -0.029 0.000 0.864 507 E N 2.835 123.014 120.200 -0.034 0.000 2.086 507 E HA -0.292 4.058 4.350 -0.000 0.000 0.205 507 E C 1.790 178.287 176.600 -0.172 0.000 1.027 507 E CA 2.708 59.071 56.400 -0.061 0.000 0.830 507 E CB -0.303 29.394 29.700 -0.005 0.000 0.751 507 E HN 0.552 nan 8.360 nan 0.000 0.456 508 S N 0.203 115.818 115.700 -0.140 0.000 2.387 508 S HA -0.265 4.205 4.470 -0.000 0.000 0.230 508 S C 1.997 176.489 174.600 -0.179 0.000 1.035 508 S CA 1.401 59.498 58.200 -0.173 0.000 1.014 508 S CB -0.461 62.677 63.200 -0.102 0.000 0.836 508 S HN 0.219 nan 8.310 nan 0.000 0.466 509 R N 1.417 121.840 120.500 -0.128 0.000 2.115 509 R HA 0.200 4.540 4.340 -0.000 0.000 0.230 509 R C 1.953 178.172 176.300 -0.135 0.000 1.111 509 R CA 1.429 57.463 56.100 -0.110 0.000 0.976 509 R CB -0.800 29.456 30.300 -0.075 0.000 0.870 509 R HN 0.610 nan 8.270 nan 0.000 0.445 510 I N -0.130 120.342 120.570 -0.163 0.000 2.277 510 I HA -0.063 4.107 4.170 -0.000 0.000 0.243 510 I C 2.253 178.184 176.117 -0.311 0.000 1.094 510 I CA 1.004 62.209 61.300 -0.159 0.000 1.393 510 I CB -0.371 37.579 38.000 -0.083 0.000 1.078 510 I HN 0.252 nan 8.210 nan 0.000 0.417 511 A N 0.293 122.721 122.820 -0.654 0.000 1.948 511 A HA -0.298 4.022 4.320 -0.000 0.000 0.220 511 A C 2.316 179.651 177.584 -0.416 0.000 1.177 511 A CA 2.137 53.528 52.037 -1.076 0.000 0.636 511 A CB -0.689 17.562 19.000 -1.249 0.000 0.815 511 A HN 0.515 nan 8.150 nan 0.000 0.449 512 E N -0.813 119.223 120.200 -0.273 0.000 2.047 512 E HA -0.181 4.169 4.350 -0.000 0.000 0.191 512 E C 1.872 178.403 176.600 -0.115 0.000 0.987 512 E CA 1.154 57.462 56.400 -0.155 0.000 0.799 512 E CB -0.166 29.460 29.700 -0.123 0.000 0.752 512 E HN 0.391 nan 8.360 nan 0.000 0.449 513 L N 0.944 122.100 121.223 -0.113 0.000 2.083 513 L HA -0.129 4.211 4.340 -0.000 0.000 0.209 513 L C 2.321 179.152 176.870 -0.065 0.000 1.083 513 L CA 1.919 56.713 54.840 -0.076 0.000 0.752 513 L CB -0.968 41.054 42.059 -0.061 0.000 0.899 513 L HN 0.185 nan 8.230 nan 0.000 0.433 514 A N -0.604 122.191 122.820 -0.042 0.000 1.841 514 A HA -0.253 4.067 4.320 -0.000 0.000 0.216 514 A C 2.419 179.986 177.584 -0.028 0.000 1.199 514 A CA 1.887 53.935 52.037 0.019 0.000 0.621 514 A CB -0.585 18.548 19.000 0.223 0.000 0.835 514 A HN 0.376 nan 8.150 nan 0.000 0.445 515 R N -0.578 119.923 120.500 0.002 0.000 2.119 515 R HA -0.194 4.146 4.340 -0.000 0.000 0.246 515 R C 2.458 178.726 176.300 -0.053 0.000 1.146 515 R CA 1.424 57.519 56.100 -0.008 0.000 0.962 515 R CB -0.585 29.713 30.300 -0.004 0.000 0.863 515 R HN 0.558 nan 8.270 nan 0.000 0.442 516 A N 1.285 124.066 122.820 -0.066 0.000 1.883 516 A HA -0.186 4.134 4.320 -0.000 0.000 0.217 516 A C 2.167 179.690 177.584 -0.101 0.000 1.186 516 A CA 1.619 53.613 52.037 -0.072 0.000 0.624 516 A CB -0.608 18.352 19.000 -0.067 0.000 0.822 516 A HN 0.254 nan 8.150 nan 0.000 0.444 517 I N -0.672 119.810 120.570 -0.147 0.000 2.315 517 I HA -0.223 3.947 4.170 -0.000 0.000 0.248 517 I C 2.304 178.245 176.117 -0.294 0.000 1.117 517 I CA 1.186 62.347 61.300 -0.231 0.000 1.404 517 I CB -0.486 37.315 38.000 -0.331 0.000 1.071 517 I HN 0.266 nan 8.210 nan 0.000 0.419 518 I N 0.823 121.223 120.570 -0.283 0.000 2.226 518 I HA -0.269 3.901 4.170 -0.000 0.000 0.245 518 I C 2.627 178.688 176.117 -0.093 0.000 1.100 518 I CA 1.412 62.590 61.300 -0.203 0.000 1.374 518 I CB -0.206 37.747 38.000 -0.078 0.000 1.057 518 I HN 0.197 nan 8.210 nan 0.000 0.413 519 E N 0.293 120.450 120.200 -0.071 0.000 2.106 519 E HA -0.192 4.158 4.350 -0.000 0.000 0.192 519 E C 2.270 178.844 176.600 -0.043 0.000 0.984 519 E CA 1.258 57.633 56.400 -0.041 0.000 0.806 519 E CB -0.123 29.559 29.700 -0.031 0.000 0.750 519 E HN 0.240 nan 8.360 nan 0.000 0.458 520 S N -0.418 115.245 115.700 -0.062 0.000 2.382 520 S HA -0.126 4.344 4.470 -0.000 0.000 0.228 520 S C 1.925 176.501 174.600 -0.039 0.000 1.027 520 S CA 0.818 58.988 58.200 -0.050 0.000 0.991 520 S CB -0.104 63.059 63.200 -0.061 0.000 0.823 520 S HN 0.136 nan 8.310 nan 0.000 0.469 521 R N 1.106 121.574 120.500 -0.054 0.000 2.096 521 R HA 0.001 4.341 4.340 -0.000 0.000 0.235 521 R C 2.654 178.959 176.300 0.009 0.000 1.127 521 R CA 1.691 57.784 56.100 -0.012 0.000 0.968 521 R CB -1.064 29.239 30.300 0.006 0.000 0.861 521 R HN 0.704 nan 8.270 nan 0.000 0.440 522 S N -1.468 114.233 115.700 0.001 0.000 2.444 522 S HA 0.315 4.785 4.470 -0.000 0.000 0.223 522 S C 1.065 175.665 174.600 -0.000 0.000 1.054 522 S CA 0.341 58.546 58.200 0.008 0.000 0.947 522 S CB 0.274 63.481 63.200 0.012 0.000 0.850 522 S HN 0.523 nan 8.310 nan 0.000 0.527 523 G N 0.000 108.796 108.800 -0.007 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 45.095 45.100 -0.008 0.000 0.502 523 G HN 0.000 nan 8.290 nan 0.000 0.925