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 1s5e_1_A DATA FIRST_RESID 1 DATA SEQUENCE NDDKLYRADS RPPDEIKQSG GLMPRGQSEY FDRGTQMNIN LYDHARGTQX DATA SEQUENCE GFVRHDDGYV STSISLRSAH LVGQTILSGH STYYIYVIAT APNMFNVNDV DATA SEQUENCE LGAYSPHPDE QEVSALGGIP YSQIYGWYRV HFGVLDEQLH RNRGYRDRYY DATA SEQUENCE SNLDIAPAAD GYGLAGFPPE HRAWREEPWI HHAPPGcGNA PRSXXXNTcD DATA SEQUENCE EKTQSLGVKF LDEYQSKVKR QIFSGYQSDI DTHNRI 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 1 N HA 0.000 nan 4.740 nan 0.000 0.220 1 N C 0.000 175.520 175.510 0.016 0.000 1.280 1 N CA 0.000 53.052 53.050 0.003 0.000 0.885 1 N CB 0.000 38.489 38.487 0.003 0.000 1.341 2 D N -1.632 118.777 120.400 0.015 0.000 2.336 2 D HA 0.158 4.798 4.640 -0.001 0.000 0.228 2 D C -0.818 175.471 176.300 -0.019 0.000 1.120 2 D CA -0.100 53.910 54.000 0.017 0.000 0.839 2 D CB -0.674 40.136 40.800 0.016 0.000 0.932 2 D HN 0.418 nan 8.370 nan 0.000 0.509 3 D N 1.216 121.610 120.400 -0.010 0.000 2.506 3 D HA 0.069 4.709 4.640 -0.001 0.000 0.234 3 D C 0.459 176.724 176.300 -0.058 0.000 1.143 3 D CA 0.535 54.526 54.000 -0.016 0.000 0.871 3 D CB 0.785 41.588 40.800 0.005 0.000 1.190 3 D HN -0.013 nan 8.370 nan 0.000 0.459 4 K N 1.495 121.843 120.400 -0.086 0.000 2.208 4 K HA 0.578 4.898 4.320 -0.001 0.000 0.247 4 K C -0.132 176.333 176.600 -0.226 0.000 0.953 4 K CA -0.709 55.435 56.287 -0.238 0.000 0.837 4 K CB 1.654 33.897 32.500 -0.430 0.000 1.131 4 K HN 0.312 nan 8.250 nan 0.000 0.431 5 L N 1.199 122.214 121.223 -0.347 0.000 2.286 5 L HA 0.571 4.910 4.340 -0.001 0.000 0.265 5 L C -1.024 175.569 176.870 -0.462 0.000 1.012 5 L CA -1.124 53.602 54.840 -0.190 0.000 0.818 5 L CB 1.119 43.158 42.059 -0.033 0.000 1.337 5 L HN 0.438 nan 8.230 nan 0.000 0.438 6 Y N 0.051 120.412 120.300 0.103 0.000 2.470 6 Y HA 0.613 5.163 4.550 -0.001 0.000 0.341 6 Y C -0.574 175.422 175.900 0.160 0.000 1.021 6 Y CA -0.769 57.418 58.100 0.144 0.000 1.025 6 Y CB 2.055 40.593 38.460 0.130 0.000 1.266 6 Y HN 0.379 nan 8.280 nan 0.000 0.448 7 R N 1.973 122.678 120.500 0.341 0.000 2.533 7 R HA 0.850 5.190 4.340 -0.001 0.000 0.288 7 R C -1.434 175.068 176.300 0.337 0.000 1.039 7 R CA -0.735 55.537 56.100 0.287 0.000 0.909 7 R CB 1.303 31.743 30.300 0.234 0.000 1.195 7 R HN 0.862 nan 8.270 nan 0.000 0.438 8 A N 3.337 126.313 122.820 0.260 0.000 2.401 8 A HA 0.330 4.650 4.320 -0.001 0.000 0.259 8 A C -0.676 177.008 177.584 0.167 0.000 1.103 8 A CA 0.075 52.267 52.037 0.259 0.000 0.789 8 A CB 0.559 19.639 19.000 0.133 0.000 1.035 8 A HN 0.775 nan 8.150 nan 0.000 0.491 9 D N 1.020 121.567 120.400 0.246 0.000 2.937 9 D HA 0.179 4.819 4.640 -0.001 0.000 0.215 9 D C 0.923 177.302 176.300 0.133 0.000 1.274 9 D CA 0.361 54.435 54.000 0.124 0.000 0.869 9 D CB 1.956 42.902 40.800 0.243 0.000 1.675 9 D HN 0.470 nan 8.370 nan 0.000 0.538 10 S N 2.806 118.394 115.700 -0.186 0.000 2.453 10 S HA -0.022 4.447 4.470 -0.001 0.000 0.231 10 S C 0.836 175.413 174.600 -0.038 0.000 1.005 10 S CA 0.242 58.287 58.200 -0.258 0.000 0.949 10 S CB 0.014 62.669 63.200 -0.909 0.000 0.774 10 S HN 0.381 nan 8.310 nan 0.000 0.510 11 R N 3.215 123.721 120.500 0.010 0.000 2.458 11 R HA 0.248 4.587 4.340 -0.001 0.000 0.303 11 R C -2.421 173.890 176.300 0.018 0.000 1.013 11 R CA -1.280 54.840 56.100 0.034 0.000 1.026 11 R CB -0.036 30.285 30.300 0.035 0.000 0.948 11 R HN 0.401 nan 8.270 nan 0.000 0.417 12 P HA 0.167 nan 4.420 nan 0.000 0.278 12 P C -2.286 174.721 177.300 -0.488 0.000 1.258 12 P CA -1.929 60.899 63.100 -0.453 0.000 0.811 12 P CB 0.765 32.314 31.700 -0.251 0.000 1.063 13 P HA -0.174 nan 4.420 nan 0.000 0.216 13 P C 1.265 178.320 177.300 -0.409 0.000 1.153 13 P CA 1.469 64.079 63.100 -0.816 0.000 0.858 13 P CB -0.310 30.603 31.700 -1.312 0.000 0.789 14 D N -0.844 119.379 120.400 -0.294 0.000 2.149 14 D HA -0.196 4.443 4.640 -0.001 0.000 0.198 14 D C 2.058 178.266 176.300 -0.154 0.000 0.990 14 D CA 1.362 55.262 54.000 -0.166 0.000 0.839 14 D CB -0.596 40.136 40.800 -0.114 0.000 0.948 14 D HN 0.505 nan 8.370 nan 0.000 0.460 15 E N -0.300 119.807 120.200 -0.156 0.000 2.072 15 E HA -0.153 4.197 4.350 -0.001 0.000 0.190 15 E C 2.120 178.639 176.600 -0.136 0.000 0.982 15 E CA 0.784 57.114 56.400 -0.116 0.000 0.803 15 E CB -0.057 29.594 29.700 -0.082 0.000 0.755 15 E HN 0.209 nan 8.360 nan 0.000 0.453 16 I N 1.703 122.164 120.570 -0.182 0.000 2.163 16 I HA -0.274 3.896 4.170 -0.001 0.000 0.243 16 I C 2.554 178.565 176.117 -0.178 0.000 1.085 16 I CA 1.369 62.560 61.300 -0.182 0.000 1.347 16 I CB -1.430 36.409 38.000 -0.269 0.000 1.044 16 I HN 0.075 nan 8.210 nan 0.000 0.408 17 K N 0.633 120.880 120.400 -0.255 0.000 2.057 17 K HA -0.212 4.108 4.320 -0.001 0.000 0.207 17 K C 2.379 178.768 176.600 -0.351 0.000 1.049 17 K CA 1.841 57.786 56.287 -0.570 0.000 0.931 17 K CB -0.893 31.318 32.500 -0.482 0.000 0.714 17 K HN 0.603 nan 8.250 nan 0.000 0.440 18 Q N -0.071 119.612 119.800 -0.196 0.000 2.170 18 Q HA -0.004 4.336 4.340 -0.001 0.000 0.203 18 Q C 2.248 178.201 176.000 -0.079 0.000 0.976 18 Q CA 2.195 57.930 55.803 -0.114 0.000 0.858 18 Q CB -0.933 27.760 28.738 -0.075 0.000 0.907 18 Q HN 0.694 nan 8.270 nan 0.000 0.433 19 S N -1.104 114.544 115.700 -0.086 0.000 2.562 19 S HA 0.370 4.840 4.470 -0.001 0.000 0.221 19 S C 1.664 176.245 174.600 -0.031 0.000 0.975 19 S CA 0.603 58.777 58.200 -0.044 0.000 0.918 19 S CB 0.151 63.325 63.200 -0.042 0.000 0.772 19 S HN 1.439 nan 8.310 nan 0.000 0.531 20 G N 0.777 109.534 108.800 -0.073 0.000 2.136 20 G HA2 0.064 4.023 3.960 -0.001 0.000 0.242 20 G HA3 0.064 4.023 3.960 -0.001 0.000 0.242 20 G C 0.432 175.278 174.900 -0.089 0.000 0.989 20 G CA -0.107 44.963 45.100 -0.051 0.000 0.682 20 G HN 1.187 nan 8.290 nan 0.000 0.522 21 G N -1.713 107.048 108.800 -0.066 0.000 2.325 21 G HA2 0.367 4.327 3.960 -0.001 0.000 0.285 21 G HA3 0.367 4.327 3.960 -0.001 0.000 0.285 21 G C -0.781 174.049 174.900 -0.117 0.000 1.303 21 G CA -0.454 44.598 45.100 -0.080 0.000 0.970 21 G HN 1.030 nan 8.290 nan 0.000 0.490 22 L N 1.465 122.601 121.223 -0.146 0.000 2.268 22 L HA 0.498 4.837 4.340 -0.001 0.000 0.289 22 L C 0.449 177.303 176.870 -0.026 0.000 1.064 22 L CA -0.535 54.230 54.840 -0.126 0.000 0.824 22 L CB 0.892 42.853 42.059 -0.165 0.000 1.202 22 L HN 0.401 nan 8.230 nan 0.000 0.433 23 M N 4.503 124.114 119.600 0.019 0.000 2.409 23 M HA 0.492 4.971 4.480 -0.001 0.000 0.329 23 M C -2.243 174.092 176.300 0.059 0.000 1.180 23 M CA -2.803 52.521 55.300 0.040 0.000 1.053 23 M CB 0.911 33.526 32.600 0.025 0.000 1.586 23 M HN 0.108 nan 8.290 nan 0.000 0.461 24 P HA 0.169 nan 4.420 nan 0.000 0.272 24 P C -0.391 176.737 177.300 -0.287 0.000 1.230 24 P CA -0.464 62.562 63.100 -0.124 0.000 0.788 24 P CB 0.424 32.061 31.700 -0.106 0.000 0.949 25 R N 1.172 121.269 120.500 -0.672 0.000 2.538 25 R HA 0.194 4.533 4.340 -0.001 0.000 0.282 25 R C 1.128 177.262 176.300 -0.277 0.000 1.009 25 R CA 1.492 57.212 56.100 -0.634 0.000 1.063 25 R CB -1.010 28.831 30.300 -0.765 0.000 0.945 25 R HN 0.869 nan 8.270 nan 0.000 0.414 26 G N 2.729 111.419 108.800 -0.183 0.000 2.217 26 G HA2 -0.301 3.658 3.960 -0.001 0.000 0.246 26 G HA3 -0.301 3.658 3.960 -0.001 0.000 0.246 26 G C -0.086 174.771 174.900 -0.072 0.000 0.990 26 G CA 0.378 45.414 45.100 -0.106 0.000 0.627 26 G HN 0.591 nan 8.290 nan 0.000 0.522 27 Q N 1.141 120.896 119.800 -0.074 0.000 2.340 27 Q HA 0.679 5.019 4.340 -0.001 0.000 0.259 27 Q C 1.229 177.216 176.000 -0.021 0.000 0.964 27 Q CA 0.448 56.226 55.803 -0.043 0.000 0.900 27 Q CB 1.412 30.125 28.738 -0.043 0.000 1.228 27 Q HN 0.482 nan 8.270 nan 0.000 0.449 28 S N 2.354 118.049 115.700 -0.009 0.000 2.524 28 S HA 0.255 4.724 4.470 -0.001 0.000 0.216 28 S C -0.064 174.542 174.600 0.011 0.000 0.987 28 S CA -0.051 58.149 58.200 0.000 0.000 0.909 28 S CB 0.200 63.401 63.200 0.001 0.000 0.781 28 S HN 0.658 nan 8.310 nan 0.000 0.521 29 E N -0.528 119.684 120.200 0.020 0.000 2.343 29 E HA 0.264 4.614 4.350 -0.001 0.000 0.278 29 E C -0.869 175.760 176.600 0.048 0.000 0.910 29 E CA -0.695 55.731 56.400 0.043 0.000 0.757 29 E CB 1.059 30.795 29.700 0.060 0.000 1.218 29 E HN 0.070 nan 8.360 nan 0.000 0.435 30 Y N 2.010 122.231 120.300 -0.131 0.000 2.089 30 Y HA -0.177 4.373 4.550 -0.000 0.000 0.282 30 Y C 1.317 177.091 175.900 -0.210 0.000 1.139 30 Y CA 1.848 59.794 58.100 -0.257 0.000 1.123 30 Y CB 0.044 38.212 38.460 -0.487 0.000 0.980 30 Y HN 0.598 nan 8.280 nan 0.000 0.493 31 F N 0.239 120.198 119.950 0.015 0.000 2.512 31 F HA 0.135 4.661 4.527 -0.001 0.000 0.296 31 F C 1.528 177.305 175.800 -0.040 0.000 1.110 31 F CA 0.689 58.649 58.000 -0.067 0.000 1.446 31 F CB -1.264 37.782 39.000 0.077 0.000 1.092 31 F HN 0.105 nan 8.300 nan 0.000 0.554 32 D N 0.926 121.416 120.400 0.150 0.000 2.455 32 D HA 0.218 4.857 4.640 -0.001 0.000 0.234 32 D C 0.964 177.284 176.300 0.032 0.000 1.224 32 D CA -0.369 53.684 54.000 0.088 0.000 0.999 32 D CB -0.564 nan 40.800 nan 0.000 1.072 32 D HN 0.138 nan 8.370 nan 0.000 0.514 33 R N 1.090 121.605 120.500 0.025 0.000 3.081 33 R HA 0.343 4.682 4.340 -0.001 0.000 0.280 33 R C 2.158 178.459 176.300 0.002 0.000 1.372 33 R CA 0.532 56.631 56.100 -0.002 0.000 1.242 33 R CB -0.239 30.056 30.300 -0.008 0.000 1.316 33 R HN 0.489 nan 8.270 nan 0.000 0.585 34 G N -0.872 107.933 108.800 0.007 0.000 2.433 34 G HA2 -0.185 3.774 3.960 -0.001 0.000 0.216 34 G HA3 -0.185 3.774 3.960 -0.001 0.000 0.216 34 G C 0.667 175.567 174.900 -0.000 0.000 1.186 34 G CA 1.169 46.272 45.100 0.006 0.000 0.779 34 G HN 0.501 nan 8.290 nan 0.000 0.543 35 T N -0.092 114.459 114.554 -0.004 0.000 2.770 35 T HA 0.585 4.934 4.350 -0.001 0.000 0.297 35 T C -0.284 174.407 174.700 -0.014 0.000 0.997 35 T CA -0.540 61.555 62.100 -0.008 0.000 0.949 35 T CB 1.067 nan 68.868 nan 0.000 0.941 35 T HN 0.118 nan 8.240 nan 0.000 0.457 36 Q N 4.626 124.418 119.800 -0.013 0.000 2.377 36 Q HA 0.461 4.800 4.340 -0.001 0.000 0.249 36 Q C 0.367 176.356 176.000 -0.018 0.000 1.005 36 Q CA -0.716 55.077 55.803 -0.016 0.000 0.912 36 Q CB 0.337 29.070 28.738 -0.010 0.000 1.223 36 Q HN 0.799 nan 8.270 nan 0.000 0.459 37 M N 1.573 121.156 119.600 -0.028 0.000 2.232 37 M HA 0.291 4.771 4.480 -0.001 0.000 0.321 37 M C -0.003 176.284 176.300 -0.022 0.000 1.101 37 M CA -0.356 54.926 55.300 -0.031 0.000 1.181 37 M CB 0.452 33.024 32.600 -0.048 0.000 1.432 37 M HN 0.500 nan 8.290 nan 0.000 0.457 38 N N 1.787 120.480 118.700 -0.012 0.000 2.454 38 N HA 0.267 5.007 4.740 -0.001 0.000 0.260 38 N C -1.579 173.938 175.510 0.010 0.000 1.218 38 N CA 0.167 53.220 53.050 0.006 0.000 0.904 38 N CB 0.091 38.588 38.487 0.016 0.000 1.065 38 N HN 0.653 nan 8.380 nan 0.000 0.462 39 I N 3.130 123.712 120.570 0.019 0.000 2.390 39 I HA 0.289 4.459 4.170 -0.001 0.000 0.283 39 I C -0.252 175.933 176.117 0.114 0.000 1.016 39 I CA -0.575 60.741 61.300 0.027 0.000 1.151 39 I CB 0.968 38.934 38.000 -0.056 0.000 1.293 39 I HN 0.498 nan 8.210 nan 0.000 0.458 40 N N 6.177 125.008 118.700 0.219 0.000 2.655 40 N HA 0.112 4.852 4.740 -0.001 0.000 0.277 40 N C 0.033 175.595 175.510 0.087 0.000 1.177 40 N CA -0.413 52.729 53.050 0.154 0.000 0.882 40 N CB 1.984 40.528 38.487 0.095 0.000 1.481 40 N HN 0.490 nan 8.380 nan 0.000 0.547 41 L N 5.272 126.432 121.223 -0.104 0.000 2.017 41 L HA -0.023 4.317 4.340 -0.001 0.000 0.208 41 L C 1.849 178.571 176.870 -0.247 0.000 1.073 41 L CA 1.850 56.384 54.840 -0.510 0.000 0.745 41 L CB -0.927 40.744 42.059 -0.646 0.000 0.894 41 L HN 0.697 nan 8.230 nan 0.000 0.432 42 Y N 0.672 120.755 120.300 -0.362 0.000 2.114 42 Y HA -0.299 4.252 4.550 0.000 0.000 0.282 42 Y C 2.285 178.086 175.900 -0.164 0.000 1.165 42 Y CA 2.207 60.106 58.100 -0.334 0.000 1.148 42 Y CB -0.430 37.746 38.460 -0.474 0.000 0.972 42 Y HN 0.354 nan 8.280 nan 0.000 0.504 43 D N -1.594 118.750 120.400 -0.094 0.000 2.117 43 D HA -0.183 4.457 4.640 -0.001 0.000 0.198 43 D C 2.037 178.279 176.300 -0.097 0.000 0.982 43 D CA 1.795 55.730 54.000 -0.108 0.000 0.828 43 D CB -0.612 40.194 40.800 0.011 0.000 0.967 43 D HN 0.560 nan 8.370 nan 0.000 0.464 44 H N 0.969 119.965 119.070 -0.124 0.000 2.293 44 H HA 0.005 4.560 4.556 -0.001 0.000 0.300 44 H C 1.821 177.086 175.328 -0.105 0.000 1.082 44 H CA 2.348 58.342 56.048 -0.089 0.000 1.308 44 H CB -0.281 29.418 29.762 -0.106 0.000 1.375 44 H HN 0.027 nan 8.280 nan 0.000 0.495 45 A N 0.623 123.209 122.820 -0.390 0.000 1.972 45 A HA -0.108 4.211 4.320 -0.001 0.000 0.219 45 A C 2.329 179.787 177.584 -0.210 0.000 1.169 45 A CA 1.537 53.366 52.037 -0.348 0.000 0.635 45 A CB -0.351 18.535 19.000 -0.190 0.000 0.810 45 A HN 0.538 nan 8.150 nan 0.000 0.446 46 R N -0.195 120.155 120.500 -0.250 0.000 2.299 46 R HA 0.121 4.460 4.340 -0.001 0.000 0.197 46 R C 1.211 177.458 176.300 -0.088 0.000 0.971 46 R CA 0.181 56.180 56.100 -0.169 0.000 1.030 46 R CB -0.156 29.950 30.300 -0.323 0.000 0.932 46 R HN 0.439 nan 8.270 nan 0.000 0.477 47 G N 0.759 109.484 108.800 -0.126 0.000 2.484 47 G HA2 -0.009 3.950 3.960 -0.001 0.000 0.235 47 G HA3 -0.009 3.950 3.960 -0.001 0.000 0.235 47 G C -0.249 174.621 174.900 -0.049 0.000 1.282 47 G CA -0.217 44.840 45.100 -0.072 0.000 0.857 47 G HN 0.017 nan 8.290 nan 0.000 0.571 48 T N 2.285 116.829 114.554 -0.017 0.000 2.884 48 T HA 0.289 4.639 4.350 -0.001 0.000 0.298 48 T C 0.565 175.261 174.700 -0.006 0.000 0.998 48 T CA 0.044 62.137 62.100 -0.011 0.000 1.124 48 T CB 1.074 69.947 68.868 0.007 0.000 0.931 48 T HN 0.586 nan 8.240 nan 0.000 0.531 52 F N 0.418 120.338 119.950 -0.051 0.000 2.601 52 F HA 0.593 5.120 4.527 -0.000 0.000 0.309 52 F C 0.315 176.041 175.800 -0.125 0.000 1.089 52 F CA -0.878 57.047 58.000 -0.125 0.000 0.940 52 F CB 2.373 41.246 39.000 -0.211 0.000 1.273 52 F HN -0.057 nan 8.300 nan 0.000 0.450 53 V N 3.819 123.748 119.914 0.026 0.000 2.637 53 V HA 0.188 4.307 4.120 -0.001 0.000 0.296 53 V C 0.555 176.720 176.094 0.118 0.000 1.046 53 V CA -0.566 61.761 62.300 0.044 0.000 1.066 53 V CB 0.631 32.472 31.823 0.030 0.000 0.968 53 V HN 0.593 nan 8.190 nan 0.000 0.483 54 R N 3.994 124.558 120.500 0.106 0.000 2.486 54 R HA -0.056 4.284 4.340 -0.001 0.000 0.304 54 R C 0.629 177.176 176.300 0.412 0.000 0.913 54 R CA 0.526 56.721 56.100 0.160 0.000 1.124 54 R CB -0.081 30.184 30.300 -0.058 0.000 0.891 54 R HN 1.008 nan 8.270 nan 0.000 0.410 55 H N -0.315 118.900 119.070 0.242 0.000 3.233 55 H HA 0.243 4.799 4.556 -0.000 0.000 0.252 55 H C -0.734 174.686 175.328 0.153 0.000 1.175 55 H CA -0.647 55.536 56.048 0.224 0.000 1.018 55 H CB -0.097 29.749 29.762 0.140 0.000 2.006 55 H HN 0.357 nan 8.280 nan 0.000 0.714 56 D N 1.180 121.719 120.400 0.233 0.000 2.388 56 D HA 0.175 4.814 4.640 -0.001 0.000 0.254 56 D C 0.187 176.586 176.300 0.165 0.000 1.111 56 D CA 0.295 54.328 54.000 0.054 0.000 0.993 56 D CB 0.925 41.750 40.800 0.041 0.000 1.118 56 D HN 0.226 nan 8.370 nan 0.000 0.502 57 D N 0.456 120.894 120.400 0.063 0.000 2.772 57 D HA -0.170 4.470 4.640 -0.001 0.000 0.233 57 D C 0.777 177.150 176.300 0.122 0.000 1.143 57 D CA 1.143 55.200 54.000 0.095 0.000 0.700 57 D CB -1.176 39.703 40.800 0.133 0.000 1.076 57 D HN 0.757 nan 8.370 nan 0.000 0.430 58 G N -1.140 107.666 108.800 0.010 0.000 2.157 58 G HA2 -0.339 3.621 3.960 -0.001 0.000 0.248 58 G HA3 -0.339 3.621 3.960 -0.001 0.000 0.248 58 G C -0.098 174.664 174.900 -0.230 0.000 0.979 58 G CA 0.540 45.585 45.100 -0.092 0.000 0.650 58 G HN 0.455 nan 8.290 nan 0.000 0.529 59 Y N -1.448 118.662 120.300 -0.318 0.000 2.536 59 Y HA 0.659 5.208 4.550 -0.001 0.000 0.347 59 Y C 0.173 175.820 175.900 -0.420 0.000 1.000 59 Y CA -0.638 57.166 58.100 -0.492 0.000 1.051 59 Y CB 2.389 40.263 38.460 -0.977 0.000 1.259 59 Y HN 0.553 nan 8.280 nan 0.000 0.468 60 V N 1.243 121.152 119.914 -0.008 0.000 2.487 60 V HA 0.681 4.801 4.120 -0.001 0.000 0.298 60 V C -0.569 175.650 176.094 0.209 0.000 1.028 60 V CA -0.361 62.028 62.300 0.148 0.000 0.860 60 V CB 1.528 33.447 31.823 0.161 0.000 0.991 60 V HN 0.764 nan 8.190 nan 0.000 0.427 61 S N 4.657 120.546 115.700 0.316 0.000 2.610 61 S HA 0.819 5.289 4.470 -0.001 0.000 0.273 61 S C 0.094 174.809 174.600 0.192 0.000 1.274 61 S CA 0.343 58.714 58.200 0.286 0.000 1.023 61 S CB 0.972 64.335 63.200 0.271 0.000 0.962 61 S HN 1.571 nan 8.310 nan 0.000 0.523 62 T N 0.656 115.309 114.554 0.165 0.000 2.865 62 T HA 0.702 5.052 4.350 -0.001 0.000 0.294 62 T C -0.629 174.160 174.700 0.148 0.000 1.119 62 T CA -0.790 61.402 62.100 0.153 0.000 1.007 62 T CB 1.322 70.268 68.868 0.129 0.000 1.225 62 T HN 0.467 nan 8.240 nan 0.000 0.515 63 S N 0.232 116.037 115.700 0.176 0.000 2.681 63 S HA 0.487 4.957 4.470 -0.001 0.000 0.299 63 S C 1.435 176.168 174.600 0.221 0.000 1.113 63 S CA -0.931 57.370 58.200 0.169 0.000 1.013 63 S CB 0.949 64.241 63.200 0.154 0.000 1.076 63 S HN 0.860 nan 8.310 nan 0.000 0.534 64 I N -0.547 120.127 120.570 0.172 0.000 3.684 64 I HA 0.228 4.398 4.170 -0.001 0.000 0.304 64 I C 0.439 176.685 176.117 0.215 0.000 1.278 64 I CA -0.097 61.315 61.300 0.186 0.000 1.272 64 I CB -0.178 37.890 38.000 0.113 0.000 1.029 64 I HN 0.412 nan 8.210 nan 0.000 0.458 65 S N -0.138 115.634 115.700 0.119 0.000 2.607 65 S HA 0.393 4.863 4.470 -0.001 0.000 0.273 65 S C 0.095 174.335 174.600 -0.600 0.000 1.148 65 S CA -0.834 57.254 58.200 -0.185 0.000 0.833 65 S CB 2.130 65.257 63.200 -0.122 0.000 1.130 65 S HN 0.120 nan 8.310 nan 0.000 0.470 66 L N 1.683 122.208 121.223 -1.162 0.000 2.017 66 L HA 0.063 4.402 4.340 -0.001 0.000 0.208 66 L C 2.897 179.587 176.870 -0.301 0.000 1.073 66 L CA 2.376 56.683 54.840 -0.889 0.000 0.745 66 L CB -0.970 40.645 42.059 -0.739 0.000 0.894 66 L HN 0.826 nan 8.230 nan 0.000 0.432 67 R N -0.910 119.460 120.500 -0.217 0.000 2.083 67 R HA -0.126 4.214 4.340 -0.001 0.000 0.237 67 R C 2.490 178.776 176.300 -0.025 0.000 1.137 67 R CA 1.790 57.849 56.100 -0.069 0.000 0.951 67 R CB -1.307 28.951 30.300 -0.070 0.000 0.851 67 R HN 0.740 nan 8.270 nan 0.000 0.434 68 S N -0.114 115.560 115.700 -0.043 0.000 2.370 68 S HA -0.098 4.372 4.470 -0.001 0.000 0.226 68 S C 2.177 176.802 174.600 0.042 0.000 1.033 68 S CA 1.339 59.540 58.200 0.001 0.000 1.011 68 S CB -0.597 62.612 63.200 0.015 0.000 0.852 68 S HN 0.742 nan 8.310 nan 0.000 0.457 69 A N 0.475 123.333 122.820 0.062 0.000 1.969 69 A HA -0.129 4.190 4.320 -0.001 0.000 0.218 69 A C 1.851 179.546 177.584 0.184 0.000 1.169 69 A CA 1.522 53.640 52.037 0.135 0.000 0.635 69 A CB -0.879 18.248 19.000 0.211 0.000 0.810 69 A HN 0.724 nan 8.150 nan 0.000 0.445 70 H N -0.401 118.689 119.070 0.033 0.000 2.321 70 H HA -0.043 4.512 4.556 -0.001 0.000 0.300 70 H C 1.949 177.309 175.328 0.054 0.000 1.087 70 H CA 1.379 57.464 56.048 0.062 0.000 1.319 70 H CB -0.072 29.679 29.762 -0.017 0.000 1.379 70 H HN 0.401 nan 8.280 nan 0.000 0.501 71 L N 0.172 121.409 121.223 0.022 0.000 2.079 71 L HA -0.190 4.150 4.340 -0.001 0.000 0.210 71 L C 2.640 179.496 176.870 -0.024 0.000 1.081 71 L CA 0.816 55.615 54.840 -0.068 0.000 0.752 71 L CB -0.219 41.805 42.059 -0.058 0.000 0.896 71 L HN 0.212 nan 8.230 nan 0.000 0.433 72 V N -0.066 119.856 119.914 0.013 0.000 2.358 72 V HA -0.173 3.946 4.120 -0.001 0.000 0.246 72 V C 2.615 178.689 176.094 -0.034 0.000 1.047 72 V CA 1.880 64.176 62.300 -0.007 0.000 1.035 72 V CB -1.136 30.693 31.823 0.010 0.000 0.658 72 V HN 0.564 nan 8.190 nan 0.000 0.452 73 G N -0.911 107.894 108.800 0.009 0.000 2.440 73 G HA2 -0.256 3.704 3.960 -0.001 0.000 0.218 73 G HA3 -0.256 3.704 3.960 -0.001 0.000 0.218 73 G C 1.485 176.296 174.900 -0.149 0.000 1.154 73 G CA 0.548 45.563 45.100 -0.143 0.000 0.767 73 G HN 0.444 nan 8.290 nan 0.000 0.552 74 Q N 0.138 119.951 119.800 0.020 0.000 2.230 74 Q HA -0.029 4.311 4.340 -0.001 0.000 0.202 74 Q C 2.728 178.702 176.000 -0.043 0.000 0.963 74 Q CA 1.367 57.176 55.803 0.009 0.000 0.866 74 Q CB -0.545 28.169 28.738 -0.040 0.000 0.931 74 Q HN 0.468 nan 8.270 nan 0.000 0.452 75 T N 0.753 115.271 114.554 -0.059 0.000 2.851 75 T HA 0.015 4.364 4.350 -0.001 0.000 0.262 75 T C 1.675 176.331 174.700 -0.074 0.000 1.043 75 T CA 0.625 62.690 62.100 -0.058 0.000 1.140 75 T CB 0.207 69.044 68.868 -0.052 0.000 0.872 75 T HN 0.085 nan 8.240 nan 0.000 0.446 76 I N 0.280 120.787 120.570 -0.104 0.000 3.172 76 I HA 0.263 4.432 4.170 -0.001 0.000 0.278 76 I C 1.512 177.537 176.117 -0.153 0.000 1.174 76 I CA 0.710 61.942 61.300 -0.113 0.000 1.445 76 I CB -0.707 37.227 38.000 -0.111 0.000 1.175 76 I HN 0.197 nan 8.210 nan 0.000 0.447 77 L N 0.816 121.895 121.223 -0.240 0.000 2.741 77 L HA 0.298 4.638 4.340 -0.001 0.000 0.237 77 L C 1.159 177.929 176.870 -0.167 0.000 1.178 77 L CA -0.268 54.417 54.840 -0.259 0.000 0.973 77 L CB -0.563 41.127 42.059 -0.616 0.000 1.255 77 L HN 0.103 nan 8.230 nan 0.000 0.498 78 S N 0.593 116.226 115.700 -0.111 0.000 2.546 78 S HA 0.378 4.848 4.470 -0.001 0.000 0.290 78 S C 1.450 176.003 174.600 -0.078 0.000 1.290 78 S CA 0.550 58.727 58.200 -0.038 0.000 1.069 78 S CB 0.058 nan 63.200 nan 0.000 0.846 78 S HN 0.553 nan 8.310 nan 0.000 0.495 79 G N 1.894 110.668 108.800 -0.044 0.000 2.132 79 G HA2 -0.128 3.831 3.960 -0.001 0.000 0.234 79 G HA3 -0.128 3.831 3.960 -0.001 0.000 0.234 79 G C -0.090 174.671 174.900 -0.230 0.000 0.989 79 G CA 0.109 45.147 45.100 -0.104 0.000 0.676 79 G HN 0.944 nan 8.290 nan 0.000 0.522 80 H N 0.733 119.777 119.070 -0.043 0.000 2.551 80 H HA 0.466 5.022 4.556 -0.001 0.000 0.321 80 H C 1.625 176.887 175.328 -0.110 0.000 1.028 80 H CA 0.189 56.206 56.048 -0.053 0.000 1.215 80 H CB 1.725 31.468 29.762 -0.031 0.000 1.414 80 H HN 0.281 nan 8.280 nan 0.000 0.480 81 S N 1.732 117.342 115.700 -0.150 0.000 2.423 81 S HA -0.047 4.422 4.470 -0.001 0.000 0.231 81 S C 0.817 175.038 174.600 -0.633 0.000 1.014 81 S CA 0.582 58.378 58.200 -0.674 0.000 0.965 81 S CB 0.132 62.849 63.200 -0.805 0.000 0.785 81 S HN 0.427 nan 8.310 nan 0.000 0.495 82 T N 1.909 116.318 114.554 -0.242 0.000 2.879 82 T HA 0.633 4.983 4.350 -0.001 0.000 0.290 82 T C -1.097 173.501 174.700 -0.169 0.000 0.993 82 T CA -0.747 61.220 62.100 -0.222 0.000 0.975 82 T CB 1.340 70.128 68.868 -0.133 0.000 0.981 82 T HN 0.497 nan 8.240 nan 0.000 0.439 83 Y N 0.932 121.003 120.300 -0.382 0.000 2.715 83 Y HA 0.839 5.389 4.550 -0.001 0.000 0.331 83 Y C -1.999 173.537 175.900 -0.607 0.000 1.197 83 Y CA -1.769 56.103 58.100 -0.380 0.000 1.079 83 Y CB 1.070 39.426 38.460 -0.173 0.000 1.298 83 Y HN 0.505 nan 8.280 nan 0.000 0.477 84 Y N 0.884 121.250 120.300 0.110 0.000 2.485 84 Y HA 0.659 5.208 4.550 -0.001 0.000 0.345 84 Y C -0.688 175.244 175.900 0.053 0.000 0.998 84 Y CA -1.194 56.851 58.100 -0.091 0.000 1.059 84 Y CB 2.191 40.418 38.460 -0.388 0.000 1.234 84 Y HN 0.461 nan 8.280 nan 0.000 0.461 85 I N 3.643 124.309 120.570 0.160 0.000 2.354 85 I HA 0.240 4.410 4.170 -0.001 0.000 0.286 85 I C -1.139 175.124 176.117 0.243 0.000 1.007 85 I CA -0.730 60.736 61.300 0.276 0.000 1.167 85 I CB 0.598 38.763 38.000 0.275 0.000 1.320 85 I HN 0.512 nan 8.210 nan 0.000 0.458 86 Y N 5.334 125.845 120.300 0.352 0.000 2.335 86 Y HA 0.296 4.846 4.550 -0.000 0.000 0.331 86 Y C 0.339 176.363 175.900 0.207 0.000 1.094 86 Y CA -0.419 57.861 58.100 0.299 0.000 1.253 86 Y CB 1.043 39.626 38.460 0.205 0.000 1.203 86 Y HN 0.196 nan 8.280 nan 0.000 0.508 87 V N 6.080 126.140 119.914 0.244 0.000 2.370 87 V HA 0.386 4.505 4.120 -0.001 0.000 0.279 87 V C -0.169 175.876 176.094 -0.082 0.000 1.029 87 V CA -0.713 61.565 62.300 -0.037 0.000 0.870 87 V CB 0.849 32.679 31.823 0.012 0.000 0.984 87 V HN 0.547 nan 8.190 nan 0.000 0.451 88 I N 3.706 124.141 120.570 -0.225 0.000 2.498 88 I HA 0.671 4.841 4.170 -0.001 0.000 0.290 88 I C 0.440 176.450 176.117 -0.178 0.000 1.032 88 I CA -0.508 60.706 61.300 -0.143 0.000 1.073 88 I CB 1.993 39.948 38.000 -0.075 0.000 1.251 88 I HN 0.671 nan 8.210 nan 0.000 0.426 89 A N 3.636 126.378 122.820 -0.129 0.000 2.386 89 A HA 0.548 4.868 4.320 -0.001 0.000 0.248 89 A C 0.406 177.969 177.584 -0.034 0.000 1.082 89 A CA -0.249 51.757 52.037 -0.052 0.000 0.789 89 A CB 0.090 19.132 19.000 0.070 0.000 1.025 89 A HN 0.739 nan 8.150 nan 0.000 0.490 90 T N -0.617 113.945 114.554 0.014 0.000 2.907 90 T HA 0.638 4.987 4.350 -0.001 0.000 0.298 90 T C -0.058 174.698 174.700 0.095 0.000 1.017 90 T CA 0.155 62.271 62.100 0.026 0.000 1.118 90 T CB 1.120 69.994 68.868 0.010 0.000 0.948 90 T HN 1.993 nan 8.240 nan 0.000 0.531 91 A N 3.320 126.182 122.820 0.071 0.000 2.601 91 A HA 0.696 5.015 4.320 -0.001 0.000 0.291 91 A C -2.831 174.754 177.584 0.002 0.000 1.075 91 A CA -1.571 50.541 52.037 0.126 0.000 0.671 91 A CB 0.882 20.092 19.000 0.351 0.000 1.277 91 A HN 0.491 nan 8.150 nan 0.000 0.417 92 P HA 0.034 nan 4.420 nan 0.000 0.258 92 P C 0.402 177.587 177.300 -0.193 0.000 1.319 92 P CA 0.700 63.760 63.100 -0.067 0.000 0.785 92 P CB -0.232 31.498 31.700 0.051 0.000 1.252 93 N N -1.744 116.704 118.700 -0.420 0.000 2.336 93 N HA 0.020 4.760 4.740 -0.001 0.000 0.189 93 N C 0.253 175.612 175.510 -0.252 0.000 1.113 93 N CA 0.408 53.200 53.050 -0.429 0.000 0.858 93 N CB -0.270 37.704 38.487 -0.856 0.000 0.970 93 N HN 0.054 nan 8.380 nan 0.000 0.471 94 M N 0.818 120.218 119.600 -0.333 0.000 2.268 94 M HA 0.376 4.856 4.480 -0.001 0.000 0.344 94 M C -1.266 174.787 176.300 -0.413 0.000 1.106 94 M CA -0.517 54.667 55.300 -0.194 0.000 1.010 94 M CB 0.987 33.530 32.600 -0.095 0.000 1.649 94 M HN -0.143 nan 8.290 nan 0.000 0.443 95 F N 1.815 121.789 119.950 0.041 0.000 2.507 95 F HA 0.330 4.856 4.527 -0.000 0.000 0.325 95 F C 0.823 176.636 175.800 0.022 0.000 1.116 95 F CA -0.947 57.061 58.000 0.013 0.000 0.930 95 F CB 1.105 40.102 39.000 -0.004 0.000 1.146 95 F HN 0.485 nan 8.300 nan 0.000 0.447 96 N N 2.712 121.510 118.700 0.163 0.000 2.406 96 N HA 0.030 4.769 4.740 -0.001 0.000 0.265 96 N C 0.883 176.478 175.510 0.142 0.000 1.203 96 N CA 0.269 53.395 53.050 0.125 0.000 0.945 96 N CB 1.114 39.654 38.487 0.088 0.000 1.165 96 N HN 0.492 nan 8.380 nan 0.000 0.485 97 V N 4.495 124.483 119.914 0.123 0.000 2.343 97 V HA -0.263 3.857 4.120 -0.001 0.000 0.247 97 V C 1.951 178.115 176.094 0.117 0.000 1.051 97 V CA 1.783 64.140 62.300 0.095 0.000 1.036 97 V CB -0.616 31.247 31.823 0.068 0.000 0.654 97 V HN 0.720 nan 8.190 nan 0.000 0.451 98 N N 0.019 118.788 118.700 0.115 0.000 2.149 98 N HA -0.200 4.540 4.740 -0.001 0.000 0.188 98 N C 1.469 177.077 175.510 0.163 0.000 1.019 98 N CA 1.443 54.568 53.050 0.125 0.000 0.857 98 N CB -0.166 38.379 38.487 0.096 0.000 0.997 98 N HN 0.502 nan 8.380 nan 0.000 0.426 99 D N 0.320 120.814 120.400 0.156 0.000 2.097 99 D HA -0.066 4.574 4.640 -0.001 0.000 0.197 99 D C 2.059 178.533 176.300 0.291 0.000 0.984 99 D CA 0.699 54.810 54.000 0.184 0.000 0.826 99 D CB -0.292 40.584 40.800 0.128 0.000 0.973 99 D HN 0.032 nan 8.370 nan 0.000 0.460 100 V N 0.643 120.711 119.914 0.257 0.000 2.488 100 V HA -0.080 4.039 4.120 -0.001 0.000 0.246 100 V C 2.253 178.675 176.094 0.546 0.000 1.046 100 V CA 0.942 63.437 62.300 0.326 0.000 1.053 100 V CB -0.143 31.743 31.823 0.106 0.000 0.679 100 V HN 0.188 nan 8.190 nan 0.000 0.458 101 L N -0.585 120.870 121.223 0.387 0.000 2.567 101 L HA 0.353 4.693 4.340 -0.001 0.000 0.225 101 L C 1.743 178.993 176.870 0.633 0.000 1.119 101 L CA 0.609 55.719 54.840 0.450 0.000 0.871 101 L CB -0.805 41.394 42.059 0.234 0.000 1.036 101 L HN 0.503 nan 8.230 nan 0.000 0.459 102 G N 1.312 110.444 108.800 0.553 0.000 2.651 102 G HA2 -0.472 3.488 3.960 -0.001 0.000 0.315 102 G HA3 -0.472 3.488 3.960 -0.001 0.000 0.315 102 G C 0.991 175.990 174.900 0.166 0.000 1.258 102 G CA 0.628 45.975 45.100 0.411 0.000 1.002 102 G HN 0.369 nan 8.290 nan 0.000 0.551 103 A N -1.391 121.403 122.820 -0.043 0.000 2.168 103 A HA 0.335 4.655 4.320 -0.001 0.000 0.215 103 A C 1.841 179.157 177.584 -0.447 0.000 1.152 103 A CA 2.071 53.920 52.037 -0.314 0.000 0.716 103 A CB -0.312 18.407 19.000 -0.468 0.000 0.794 103 A HN 0.797 nan 8.150 nan 0.000 0.465 104 Y N -0.200 120.172 120.300 0.120 0.000 2.461 104 Y HA 0.258 4.809 4.550 0.000 0.000 0.277 104 Y C 1.353 177.360 175.900 0.179 0.000 1.182 104 Y CA -0.261 57.923 58.100 0.140 0.000 1.276 104 Y CB -0.437 38.086 38.460 0.105 0.000 1.087 104 Y HN 0.166 nan 8.280 nan 0.000 0.519 105 S N 3.242 119.061 115.700 0.199 0.000 2.515 105 S HA 0.027 4.497 4.470 -0.001 0.000 0.285 105 S C -1.131 173.490 174.600 0.036 0.000 1.265 105 S CA -1.142 57.134 58.200 0.126 0.000 1.079 105 S CB 0.637 63.900 63.200 0.105 0.000 0.877 105 S HN 0.171 nan 8.310 nan 0.000 0.493 106 P HA -0.006 nan 4.420 nan 0.000 0.222 106 P C -0.237 176.766 177.300 -0.494 0.000 1.153 106 P CA 1.038 63.985 63.100 -0.256 0.000 0.798 106 P CB 0.071 31.579 31.700 -0.319 0.000 0.796 107 H N -0.579 118.485 119.070 -0.010 0.000 2.379 107 H HA 0.225 4.781 4.556 -0.001 0.000 0.229 107 H C -1.806 173.525 175.328 0.006 0.000 1.423 107 H CA -1.415 54.628 56.048 -0.008 0.000 1.375 107 H CB 1.012 30.761 29.762 -0.023 0.000 1.592 107 H HN 0.163 nan 8.280 nan 0.000 0.507 108 P HA -0.098 nan 4.420 nan 0.000 0.221 108 P C 0.828 178.165 177.300 0.062 0.000 1.150 108 P CA 0.801 63.939 63.100 0.063 0.000 0.800 108 P CB 0.580 32.302 31.700 0.037 0.000 0.787 109 D N 0.173 120.610 120.400 0.061 0.000 2.263 109 D HA -0.121 4.518 4.640 -0.001 0.000 0.208 109 D C 1.720 178.052 176.300 0.053 0.000 0.971 109 D CA 0.846 54.876 54.000 0.050 0.000 0.867 109 D CB -0.264 40.562 40.800 0.043 0.000 0.929 109 D HN 0.220 nan 8.370 nan 0.000 0.492 110 E N 0.579 120.820 120.200 0.069 0.000 2.347 110 E HA -0.077 4.272 4.350 -0.001 0.000 0.196 110 E C 0.362 176.998 176.600 0.059 0.000 1.008 110 E CA 0.114 56.547 56.400 0.055 0.000 0.852 110 E CB -0.168 29.561 29.700 0.047 0.000 0.783 110 E HN 0.427 nan 8.360 nan 0.000 0.505 111 Q N 0.929 120.769 119.800 0.065 0.000 2.443 111 Q HA -0.210 4.129 4.340 -0.001 0.000 0.337 111 Q C -0.714 175.333 176.000 0.078 0.000 1.401 111 Q CA 0.587 56.431 55.803 0.068 0.000 0.943 111 Q CB -1.660 27.114 28.738 0.060 0.000 1.177 111 Q HN 0.349 nan 8.270 nan 0.000 0.394 112 E N 0.001 120.250 120.200 0.082 0.000 2.343 112 E HA 0.427 4.776 4.350 -0.001 0.000 0.269 112 E C -0.381 176.283 176.600 0.107 0.000 1.047 112 E CA -0.460 55.995 56.400 0.093 0.000 0.874 112 E CB 1.416 31.165 29.700 0.083 0.000 1.033 112 E HN 0.045 nan 8.360 nan 0.000 0.409 113 V N 2.313 122.299 119.914 0.120 0.000 2.487 113 V HA 0.284 4.404 4.120 -0.001 0.000 0.298 113 V C -0.480 175.709 176.094 0.158 0.000 1.028 113 V CA -0.542 61.833 62.300 0.125 0.000 0.860 113 V CB 1.879 33.759 31.823 0.094 0.000 0.991 113 V HN 0.576 nan 8.190 nan 0.000 0.427 114 S N 2.988 118.809 115.700 0.202 0.000 2.500 114 S HA 0.802 5.272 4.470 -0.001 0.000 0.301 114 S C -0.093 174.698 174.600 0.319 0.000 1.092 114 S CA -0.492 57.863 58.200 0.258 0.000 1.030 114 S CB 1.863 65.226 63.200 0.272 0.000 1.031 114 S HN 1.016 nan 8.310 nan 0.000 0.483 115 A N 2.812 125.773 122.820 0.234 0.000 2.252 115 A HA 0.579 4.898 4.320 -0.001 0.000 0.309 115 A C -0.379 177.233 177.584 0.045 0.000 1.285 115 A CA -0.573 51.547 52.037 0.137 0.000 0.900 115 A CB 0.112 19.141 19.000 0.048 0.000 1.157 115 A HN 0.673 nan 8.150 nan 0.000 0.536 116 L N 3.652 124.845 121.223 -0.049 0.000 2.433 116 L HA 0.535 4.875 4.340 -0.001 0.000 0.275 116 L C 1.052 177.791 176.870 -0.218 0.000 1.128 116 L CA 1.458 55.974 54.840 -0.541 0.000 0.875 116 L CB -0.344 41.441 42.059 -0.457 0.000 1.171 116 L HN 1.542 nan 8.230 nan 0.000 0.463 117 G N 2.721 111.363 108.800 -0.263 0.000 2.175 117 G HA2 0.114 4.074 3.960 -0.001 0.000 0.244 117 G HA3 0.114 4.074 3.960 -0.001 0.000 0.244 117 G C 1.001 175.972 174.900 0.117 0.000 0.982 117 G CA 0.218 45.289 45.100 -0.047 0.000 0.641 117 G HN 2.194 nan 8.290 nan 0.000 0.527 118 G N -1.152 107.676 108.800 0.047 0.000 2.655 118 G HA2 0.155 4.115 3.960 -0.001 0.000 0.680 118 G HA3 0.155 4.115 3.960 -0.001 0.000 0.680 118 G C -0.426 174.478 174.900 0.007 0.000 1.302 118 G CA -0.291 44.843 45.100 0.057 0.000 0.872 118 G HN 1.235 nan 8.290 nan 0.000 0.540 119 I N 2.408 122.927 120.570 -0.085 0.000 2.359 119 I HA 0.323 4.493 4.170 -0.001 0.000 0.284 119 I C -2.000 173.938 176.117 -0.298 0.000 1.018 119 I CA -2.091 59.120 61.300 -0.149 0.000 1.173 119 I CB 2.102 40.050 38.000 -0.087 0.000 1.326 119 I HN 0.224 nan 8.210 nan 0.000 0.462 120 P HA -0.080 nan 4.420 nan 0.000 0.269 120 P C 0.371 177.572 177.300 -0.166 0.000 1.215 120 P CA 0.016 62.755 63.100 -0.601 0.000 0.780 120 P CB 0.651 31.981 31.700 -0.615 0.000 0.898 121 Y N 2.719 122.903 120.300 -0.193 0.000 2.193 121 Y HA -0.290 4.260 4.550 -0.001 0.000 0.285 121 Y C 2.356 178.289 175.900 0.056 0.000 1.166 121 Y CA 2.683 60.762 58.100 -0.035 0.000 1.181 121 Y CB -0.880 37.594 38.460 0.023 0.000 0.976 121 Y HN 0.397 nan 8.280 nan 0.000 0.520 122 S N -0.782 114.991 115.700 0.121 0.000 2.447 122 S HA -0.247 4.223 4.470 -0.001 0.000 0.233 122 S C 1.853 176.469 174.600 0.027 0.000 1.006 122 S CA 1.241 59.517 58.200 0.125 0.000 0.957 122 S CB -0.526 62.822 63.200 0.247 0.000 0.773 122 S HN 0.728 nan 8.310 nan 0.000 0.507 123 Q N 0.317 119.988 119.800 -0.214 0.000 2.403 123 Q HA 0.291 4.630 4.340 -0.001 0.000 0.203 123 Q C -0.274 175.605 176.000 -0.202 0.000 0.932 123 Q CA -0.007 55.421 55.803 -0.625 0.000 0.945 123 Q CB 0.019 28.435 28.738 -0.536 0.000 1.045 123 Q HN 0.629 nan 8.270 nan 0.000 0.511 124 I N 1.670 122.198 120.570 -0.070 0.000 2.301 124 I HA -0.009 4.160 4.170 -0.001 0.000 0.292 124 I C 0.332 176.370 176.117 -0.131 0.000 1.046 124 I CA -0.378 60.907 61.300 -0.025 0.000 1.282 124 I CB 0.594 38.642 38.000 0.081 0.000 1.409 124 I HN 0.188 nan 8.210 nan 0.000 0.484 125 Y N 7.119 127.116 120.300 -0.503 0.000 2.200 125 Y HA 0.126 4.675 4.550 -0.001 0.000 0.290 125 Y C 1.185 176.721 175.900 -0.607 0.000 1.137 125 Y CA 1.334 58.846 58.100 -0.980 0.000 1.163 125 Y CB 0.265 38.200 38.460 -0.874 0.000 0.988 125 Y HN 0.599 nan 8.280 nan 0.000 0.518 126 G N -2.306 106.289 108.800 -0.342 0.000 2.323 126 G HA2 0.347 4.306 3.960 -0.001 0.000 0.291 126 G HA3 0.347 4.306 3.960 -0.001 0.000 0.291 126 G C -2.278 172.536 174.900 -0.144 0.000 1.278 126 G CA -0.463 44.251 45.100 -0.643 0.000 0.860 126 G HN 0.370 nan 8.290 nan 0.000 0.504 127 W N -1.584 119.602 121.300 -0.190 0.000 3.479 127 W HA 0.761 5.421 4.660 -0.001 0.000 0.304 127 W C -1.895 174.518 176.519 -0.177 0.000 1.243 127 W CA -1.776 55.438 57.345 -0.218 0.000 1.202 127 W CB 0.549 29.768 29.460 -0.401 0.000 1.346 127 W HN 0.556 nan 8.180 nan 0.000 0.539 128 Y N 1.917 122.349 120.300 0.219 0.000 2.334 128 Y HA 0.529 5.079 4.550 -0.001 0.000 0.328 128 Y C 0.927 176.906 175.900 0.130 0.000 1.130 128 Y CA -0.982 57.206 58.100 0.147 0.000 1.163 128 Y CB 1.262 39.722 38.460 -0.001 0.000 1.207 128 Y HN 0.400 nan 8.280 nan 0.000 0.471 129 R N 1.507 122.158 120.500 0.252 0.000 2.357 129 R HA 0.613 4.952 4.340 -0.001 0.000 0.296 129 R C -1.624 174.524 176.300 -0.254 0.000 1.052 129 R CA -0.495 55.535 56.100 -0.115 0.000 0.988 129 R CB 0.755 31.040 30.300 -0.025 0.000 1.025 129 R HN 0.547 nan 8.270 nan 0.000 0.469 130 V N 4.565 124.154 119.914 -0.540 0.000 2.407 130 V HA 0.238 4.357 4.120 -0.001 0.000 0.291 130 V C -0.405 175.426 176.094 -0.438 0.000 1.018 130 V CA -0.661 61.289 62.300 -0.584 0.000 0.842 130 V CB 1.234 32.388 31.823 -1.116 0.000 0.996 130 V HN 0.727 nan 8.190 nan 0.000 0.426 131 H N 4.936 123.823 119.070 -0.305 0.000 2.539 131 H HA 0.350 4.906 4.556 -0.001 0.000 0.332 131 H C -0.295 175.005 175.328 -0.047 0.000 1.031 131 H CA -0.684 55.221 56.048 -0.237 0.000 1.206 131 H CB 0.900 30.589 29.762 -0.122 0.000 1.446 131 H HN 0.646 nan 8.280 nan 0.000 0.496 132 F N 3.250 123.003 119.950 -0.328 0.000 2.907 132 F HA -0.276 4.250 4.527 -0.001 0.000 0.244 132 F C 1.589 177.362 175.800 -0.045 0.000 1.007 132 F CA 1.523 59.417 58.000 -0.177 0.000 0.872 132 F CB -1.586 37.291 39.000 -0.205 0.000 0.767 132 F HN 1.003 nan 8.300 nan 0.000 0.837 133 G N -1.705 107.151 108.800 0.094 0.000 2.212 133 G HA2 -0.276 3.683 3.960 -0.001 0.000 0.266 133 G HA3 -0.276 3.683 3.960 -0.001 0.000 0.266 133 G C 0.077 175.087 174.900 0.184 0.000 0.978 133 G CA 0.031 45.234 45.100 0.173 0.000 0.632 133 G HN 0.728 nan 8.290 nan 0.000 0.537 134 V N 2.241 122.210 119.914 0.091 0.000 2.385 134 V HA 0.428 4.548 4.120 -0.001 0.000 0.269 134 V C 1.165 177.229 176.094 -0.051 0.000 1.043 134 V CA -0.593 61.746 62.300 0.066 0.000 0.906 134 V CB 1.529 33.401 31.823 0.083 0.000 0.995 134 V HN 0.349 nan 8.190 nan 0.000 0.467 135 L N 4.780 125.921 121.223 -0.137 0.000 2.562 135 L HA 0.091 4.431 4.340 -0.001 0.000 0.271 135 L C 0.923 177.722 176.870 -0.118 0.000 1.167 135 L CA 0.289 54.970 54.840 -0.265 0.000 0.917 135 L CB 0.131 41.936 42.059 -0.423 0.000 1.187 135 L HN 0.676 nan 8.230 nan 0.000 0.482 136 D N 3.382 123.745 120.400 -0.062 0.000 2.488 136 D HA -0.050 4.589 4.640 -0.001 0.000 0.238 136 D C 1.067 177.389 176.300 0.036 0.000 1.138 136 D CA 0.761 54.766 54.000 0.008 0.000 0.873 136 D CB 1.339 42.172 40.800 0.055 0.000 1.183 136 D HN 0.744 nan 8.370 nan 0.000 0.458 137 E N 2.360 122.572 120.200 0.021 0.000 2.204 137 E HA -0.087 4.262 4.350 -0.001 0.000 0.194 137 E C 1.175 177.828 176.600 0.088 0.000 0.989 137 E CA 1.448 57.869 56.400 0.035 0.000 0.824 137 E CB -0.653 nan 29.700 nan 0.000 0.756 137 E HN 0.699 nan 8.360 nan 0.000 0.477 138 Q N 0.172 119.978 119.800 0.010 0.000 2.294 138 Q HA 0.669 5.009 4.340 -0.001 0.000 0.257 138 Q C -0.031 175.793 176.000 -0.294 0.000 0.955 138 Q CA -0.517 55.199 55.803 -0.145 0.000 0.936 138 Q CB 0.595 nan 28.738 nan 0.000 1.188 138 Q HN 0.600 nan 8.270 nan 0.000 0.420 139 L N 2.992 123.995 121.223 -0.366 0.000 2.313 139 L HA 0.368 4.707 4.340 -0.001 0.000 0.282 139 L C -0.659 175.821 176.870 -0.650 0.000 1.092 139 L CA -0.521 53.909 54.840 -0.684 0.000 0.831 139 L CB 0.401 42.117 42.059 -0.572 0.000 1.159 139 L HN 0.818 nan 8.230 nan 0.000 0.442 140 H N 4.804 123.534 119.070 -0.566 0.000 2.668 140 H HA 0.442 4.997 4.556 -0.001 0.000 0.303 140 H C -0.223 174.512 175.328 -0.988 0.000 1.074 140 H CA -0.274 55.385 56.048 -0.649 0.000 1.406 140 H CB 0.657 30.049 29.762 -0.616 0.000 1.442 140 H HN 0.440 nan 8.280 nan 0.000 0.482 141 R N 2.294 122.401 120.500 -0.655 0.000 2.404 141 R HA 0.127 4.467 4.340 -0.001 0.000 0.291 141 R C -0.110 175.741 176.300 -0.749 0.000 1.025 141 R CA -0.774 54.869 56.100 -0.763 0.000 0.991 141 R CB 0.864 30.825 30.300 -0.564 0.000 1.053 141 R HN 0.584 nan 8.270 nan 0.000 0.479 142 N N 1.802 120.033 118.700 -0.782 0.000 2.422 142 N HA 0.055 4.795 4.740 -0.001 0.000 0.264 142 N C 0.657 176.040 175.510 -0.210 0.000 1.063 142 N CA -0.006 52.743 53.050 -0.501 0.000 0.959 142 N CB 0.841 39.089 38.487 -0.400 0.000 1.087 142 N HN 0.415 nan 8.380 nan 0.000 0.483 143 R N 2.186 122.649 120.500 -0.062 0.000 2.148 143 R HA -0.028 4.311 4.340 -0.001 0.000 0.227 143 R C 1.496 177.844 176.300 0.081 0.000 1.103 143 R CA 1.268 57.383 56.100 0.026 0.000 0.983 143 R CB -0.084 30.264 30.300 0.080 0.000 0.874 143 R HN 0.645 nan 8.270 nan 0.000 0.451 144 G N -0.018 108.813 108.800 0.052 0.000 2.650 144 G HA2 -0.212 3.747 3.960 -0.001 0.000 0.214 144 G HA3 -0.212 3.747 3.960 -0.001 0.000 0.214 144 G C 0.180 175.120 174.900 0.067 0.000 1.136 144 G CA -0.213 44.949 45.100 0.104 0.000 0.789 144 G HN 0.205 nan 8.290 nan 0.000 0.536 145 Y N 1.763 121.996 120.300 -0.111 0.000 2.397 145 Y HA 0.472 5.022 4.550 -0.001 0.000 0.335 145 Y C 0.056 176.008 175.900 0.088 0.000 1.213 145 Y CA -0.887 57.194 58.100 -0.033 0.000 1.391 145 Y CB 0.701 39.095 38.460 -0.110 0.000 1.293 145 Y HN -0.118 nan 8.280 nan 0.000 0.557 146 R N 5.087 125.265 120.500 -0.535 0.000 2.412 146 R HA 0.104 4.443 4.340 -0.001 0.000 0.304 146 R C -0.182 175.759 176.300 -0.599 0.000 1.066 146 R CA -0.493 55.374 56.100 -0.388 0.000 0.923 146 R CB 1.018 31.257 30.300 -0.102 0.000 1.156 146 R HN 0.858 nan 8.270 nan 0.000 0.513 147 D N 1.996 122.085 120.400 -0.520 0.000 2.123 147 D HA -0.054 4.585 4.640 -0.001 0.000 0.200 147 D C 1.436 177.729 176.300 -0.012 0.000 0.976 147 D CA 1.420 55.308 54.000 -0.187 0.000 0.831 147 D CB 0.559 41.458 40.800 0.165 0.000 0.974 147 D HN 0.321 nan 8.370 nan 0.000 0.469 148 R N -1.093 119.402 120.500 -0.010 0.000 2.092 148 R HA -0.142 4.198 4.340 -0.001 0.000 0.231 148 R C 2.175 178.477 176.300 0.004 0.000 1.119 148 R CA 1.060 57.167 56.100 0.012 0.000 0.970 148 R CB -0.465 29.843 30.300 0.012 0.000 0.864 148 R HN 0.323 nan 8.270 nan 0.000 0.440 149 Y N 0.243 120.444 120.300 -0.166 0.000 2.089 149 Y HA -0.269 4.281 4.550 -0.001 0.000 0.282 149 Y C 1.742 177.478 175.900 -0.273 0.000 1.139 149 Y CA 1.515 59.453 58.100 -0.271 0.000 1.123 149 Y CB -0.445 37.755 38.460 -0.433 0.000 0.980 149 Y HN -0.031 nan 8.280 nan 0.000 0.493 150 Y N -0.662 119.588 120.300 -0.083 0.000 2.439 150 Y HA -0.073 4.476 4.550 -0.001 0.000 0.292 150 Y C 2.603 178.462 175.900 -0.069 0.000 1.130 150 Y CA 1.416 59.451 58.100 -0.108 0.000 1.254 150 Y CB -0.449 38.049 38.460 0.064 0.000 1.000 150 Y HN 0.048 nan 8.280 nan 0.000 0.554 151 S N -0.376 115.377 115.700 0.088 0.000 2.561 151 S HA -0.108 4.362 4.470 -0.001 0.000 0.225 151 S C 1.609 176.203 174.600 -0.010 0.000 0.977 151 S CA 0.462 58.696 58.200 0.058 0.000 0.926 151 S CB -0.331 62.913 63.200 0.073 0.000 0.769 151 S HN 0.541 nan 8.310 nan 0.000 0.533 152 N N 0.634 119.287 118.700 -0.078 0.000 2.236 152 N HA 0.172 4.912 4.740 -0.001 0.000 0.196 152 N C -0.357 175.073 175.510 -0.134 0.000 1.114 152 N CA 0.051 53.040 53.050 -0.103 0.000 0.859 152 N CB 0.325 38.736 38.487 -0.126 0.000 0.982 152 N HN 0.294 nan 8.380 nan 0.000 0.493 153 L N 0.086 121.230 121.223 -0.132 0.000 2.301 153 L HA 0.495 4.834 4.340 -0.001 0.000 0.264 153 L C -0.617 176.232 176.870 -0.034 0.000 1.016 153 L CA -0.917 53.855 54.840 -0.114 0.000 0.821 153 L CB 1.940 43.892 42.059 -0.178 0.000 1.346 153 L HN -0.065 nan 8.230 nan 0.000 0.429 154 D N 0.031 120.414 120.400 -0.027 0.000 2.714 154 D HA 0.475 5.114 4.640 -0.001 0.000 0.278 154 D C -0.445 175.838 176.300 -0.030 0.000 1.102 154 D CA -0.461 53.529 54.000 -0.017 0.000 1.108 154 D CB 2.376 43.164 40.800 -0.021 0.000 1.444 154 D HN 0.413 nan 8.370 nan 0.000 0.568 155 I N -1.131 119.412 120.570 -0.047 0.000 3.138 155 I HA 0.444 4.613 4.170 -0.001 0.000 0.288 155 I C 0.416 176.445 176.117 -0.146 0.000 1.148 155 I CA -0.692 60.546 61.300 -0.103 0.000 1.315 155 I CB 0.444 38.389 38.000 -0.092 0.000 1.426 155 I HN 0.221 nan 8.210 nan 0.000 0.615 156 A N 4.330 126.972 122.820 -0.297 0.000 2.462 156 A HA 0.429 4.749 4.320 -0.001 0.000 0.243 156 A C -2.108 175.373 177.584 -0.172 0.000 1.076 156 A CA -1.075 50.782 52.037 -0.300 0.000 0.773 156 A CB -0.861 17.705 19.000 -0.723 0.000 1.010 156 A HN 0.710 nan 8.150 nan 0.000 0.493 157 P HA 0.209 nan 4.420 nan 0.000 0.275 157 P C 0.709 177.962 177.300 -0.078 0.000 1.228 157 P CA 0.375 63.445 63.100 -0.051 0.000 0.786 157 P CB 1.090 32.777 31.700 -0.022 0.000 0.927 158 A N 3.266 126.004 122.820 -0.137 0.000 1.978 158 A HA -0.167 4.152 4.320 -0.001 0.000 0.220 158 A C 2.209 179.270 177.584 -0.872 0.000 1.170 158 A CA 2.122 53.936 52.037 -0.371 0.000 0.636 158 A CB -1.535 17.270 19.000 -0.325 0.000 0.810 158 A HN 0.600 nan 8.150 nan 0.000 0.448 159 A N -0.216 122.274 122.820 -0.551 0.000 2.024 159 A HA -0.166 4.153 4.320 -0.001 0.000 0.220 159 A C 1.557 179.008 177.584 -0.223 0.000 1.164 159 A CA 1.807 53.600 52.037 -0.406 0.000 0.643 159 A CB -0.437 18.566 19.000 0.005 0.000 0.806 159 A HN 0.453 nan 8.150 nan 0.000 0.451 160 D N -0.978 119.388 120.400 -0.056 0.000 2.347 160 D HA 0.061 4.701 4.640 -0.001 0.000 0.213 160 D C 1.744 178.152 176.300 0.179 0.000 0.985 160 D CA 1.135 55.227 54.000 0.155 0.000 0.879 160 D CB -0.076 40.899 40.800 0.291 0.000 0.919 160 D HN 0.460 nan 8.370 nan 0.000 0.526 161 G N -0.883 107.923 108.800 0.011 0.000 2.784 161 G HA2 -0.107 3.853 3.960 -0.001 0.000 0.208 161 G HA3 -0.107 3.853 3.960 -0.001 0.000 0.208 161 G C 0.998 175.815 174.900 -0.139 0.000 1.120 161 G CA -0.180 44.793 45.100 -0.212 0.000 0.774 161 G HN 0.121 nan 8.290 nan 0.000 0.528 162 Y N 1.796 122.077 120.300 -0.032 0.000 2.151 162 Y HA -0.103 4.447 4.550 -0.001 0.000 0.284 162 Y C 2.876 178.968 175.900 0.319 0.000 1.166 162 Y CA 0.810 58.969 58.100 0.099 0.000 1.163 162 Y CB -0.964 37.361 38.460 -0.226 0.000 0.974 162 Y HN 0.185 nan 8.280 nan 0.000 0.511 163 G N -0.767 108.251 108.800 0.364 0.000 2.509 163 G HA2 -0.093 3.866 3.960 -0.001 0.000 0.218 163 G HA3 -0.093 3.866 3.960 -0.001 0.000 0.218 163 G C 1.256 176.320 174.900 0.273 0.000 1.124 163 G CA 0.469 45.804 45.100 0.391 0.000 0.776 163 G HN 0.407 nan 8.290 nan 0.000 0.547 164 L N 0.466 121.758 121.223 0.116 0.000 2.700 164 L HA 0.329 4.668 4.340 -0.001 0.000 0.234 164 L C 2.649 179.479 176.870 -0.067 0.000 1.156 164 L CA 0.072 54.901 54.840 -0.017 0.000 0.946 164 L CB 0.406 42.315 42.059 -0.251 0.000 1.216 164 L HN 0.195 nan 8.230 nan 0.000 0.493 165 A N 0.426 123.244 122.820 -0.003 0.000 1.972 165 A HA 0.032 4.352 4.320 -0.001 0.000 0.219 165 A C 1.967 179.232 177.584 -0.530 0.000 1.169 165 A CA 1.393 53.209 52.037 -0.367 0.000 0.635 165 A CB -0.533 18.118 19.000 -0.582 0.000 0.810 165 A HN 0.551 nan 8.150 nan 0.000 0.446 166 G N -2.638 106.054 108.800 -0.180 0.000 2.136 166 G HA2 -0.227 3.732 3.960 -0.001 0.000 0.242 166 G HA3 -0.227 3.732 3.960 -0.001 0.000 0.242 166 G C -0.003 174.815 174.900 -0.137 0.000 0.989 166 G CA 0.032 45.102 45.100 -0.050 0.000 0.682 166 G HN 0.358 nan 8.290 nan 0.000 0.522 167 F N 1.157 120.885 119.950 -0.370 0.000 2.553 167 F HA 0.394 4.920 4.527 -0.002 0.000 0.356 167 F C -0.999 174.771 175.800 -0.050 0.000 1.142 167 F CA -1.605 55.912 58.000 -0.805 0.000 1.322 167 F CB -0.075 37.921 39.000 -1.673 0.000 1.126 167 F HN -0.086 nan 8.300 nan 0.000 0.599 168 P HA -0.045 nan 4.420 nan 0.000 0.267 168 P C -1.866 175.635 177.300 0.335 0.000 1.201 168 P CA -0.762 62.466 63.100 0.213 0.000 0.775 168 P CB 0.080 31.872 31.700 0.153 0.000 0.854 169 P HA -0.200 nan 4.420 nan 0.000 0.216 169 P C 1.055 178.484 177.300 0.215 0.000 1.150 169 P CA 1.675 64.894 63.100 0.199 0.000 0.837 169 P CB -0.176 31.562 31.700 0.062 0.000 0.786 170 E N -1.022 119.258 120.200 0.133 0.000 2.502 170 E HA -0.126 4.224 4.350 -0.001 0.000 0.194 170 E C 0.631 177.231 176.600 0.001 0.000 1.062 170 E CA 0.089 56.524 56.400 0.058 0.000 0.867 170 E CB -1.045 28.666 29.700 0.019 0.000 0.888 170 E HN 0.343 nan 8.360 nan 0.000 0.510 171 H N 2.866 121.871 119.070 -0.108 0.000 2.886 171 H HA 0.043 4.598 4.556 -0.001 0.000 0.329 171 H C 1.433 176.489 175.328 -0.452 0.000 1.044 171 H CA 0.674 56.492 56.048 -0.384 0.000 1.456 171 H CB 0.896 30.264 29.762 -0.656 0.000 1.464 171 H HN 0.200 nan 8.280 nan 0.000 0.573 172 R N 3.744 123.897 120.500 -0.578 0.000 2.193 172 R HA -0.085 4.255 4.340 -0.001 0.000 0.229 172 R C 1.823 177.898 176.300 -0.376 0.000 1.110 172 R CA 1.140 57.015 56.100 -0.374 0.000 0.988 172 R CB -0.296 29.807 30.300 -0.328 0.000 0.871 172 R HN 0.477 nan 8.270 nan 0.000 0.458 173 A N 1.579 123.964 122.820 -0.725 0.000 1.917 173 A HA -0.174 4.145 4.320 -0.001 0.000 0.219 173 A C 1.725 179.056 177.584 -0.421 0.000 1.182 173 A CA 1.435 52.841 52.037 -1.051 0.000 0.633 173 A CB -1.216 16.093 19.000 -2.818 0.000 0.819 173 A HN 0.675 nan 8.150 nan 0.000 0.448 174 W N -0.695 120.441 121.300 -0.273 0.000 2.611 174 W HA -0.014 4.649 4.660 0.005 0.000 0.251 174 W C 1.977 178.491 176.519 -0.009 0.000 1.265 174 W CA 0.499 57.816 57.345 -0.046 0.000 1.295 174 W CB 0.063 29.496 29.460 -0.045 0.000 1.129 174 W HN 0.250 nan 8.180 nan 0.000 0.630 175 R N -0.063 120.526 120.500 0.148 0.000 2.432 175 R HA 0.162 4.502 4.340 -0.001 0.000 0.260 175 R C -0.152 176.190 176.300 0.069 0.000 0.935 175 R CA 0.182 56.332 56.100 0.083 0.000 1.080 175 R CB 0.253 30.573 30.300 0.033 0.000 1.155 175 R HN 0.189 nan 8.270 nan 0.000 0.531 176 E N 0.773 121.055 120.200 0.137 0.000 2.299 176 E HA 0.218 4.568 4.350 -0.001 0.000 0.265 176 E C -0.835 175.859 176.600 0.157 0.000 0.911 176 E CA -0.735 55.761 56.400 0.161 0.000 0.789 176 E CB 1.937 31.797 29.700 0.268 0.000 1.246 176 E HN 0.049 nan 8.360 nan 0.000 0.427 177 E N 2.153 122.371 120.200 0.030 0.000 2.354 177 E HA 0.058 4.407 4.350 -0.001 0.000 0.269 177 E C -1.605 174.790 176.600 -0.342 0.000 1.036 177 E CA -1.459 54.880 56.400 -0.101 0.000 0.876 177 E CB 0.772 30.452 29.700 -0.033 0.000 1.009 177 E HN 0.315 nan 8.360 nan 0.000 0.416 178 P HA -0.036 nan 4.420 nan 0.000 0.245 178 P C 0.662 177.797 177.300 -0.276 0.000 1.203 178 P CA 0.456 63.233 63.100 -0.539 0.000 0.792 178 P CB 0.265 31.344 31.700 -1.035 0.000 0.997 179 W N 0.244 121.533 121.300 -0.018 0.000 2.392 179 W HA -0.004 4.654 4.660 -0.003 0.000 0.279 179 W C 2.010 178.726 176.519 0.329 0.000 1.225 179 W CA 0.149 57.635 57.345 0.235 0.000 1.233 179 W CB -0.944 28.616 29.460 0.168 0.000 1.122 179 W HN -0.007 nan 8.180 nan 0.000 0.561 180 I N 0.512 121.251 120.570 0.283 0.000 2.335 180 I HA -0.319 3.851 4.170 -0.001 0.000 0.251 180 I C 2.249 178.343 176.117 -0.039 0.000 1.129 180 I CA 1.561 62.909 61.300 0.081 0.000 1.402 180 I CB -0.224 37.695 38.000 -0.135 0.000 1.069 180 I HN -0.070 nan 8.210 nan 0.000 0.424 181 H N -0.906 118.228 119.070 0.107 0.000 2.548 181 H HA 0.017 4.572 4.556 -0.002 0.000 0.268 181 H C 0.792 175.979 175.328 -0.235 0.000 0.975 181 H CA 0.949 56.938 56.048 -0.098 0.000 1.195 181 H CB -0.065 29.571 29.762 -0.209 0.000 1.397 181 H HN 0.597 nan 8.280 nan 0.000 0.572 182 H N -1.032 118.212 119.070 0.290 0.000 2.923 182 H HA 0.421 4.978 4.556 0.000 0.000 0.268 182 H C 0.643 176.101 175.328 0.216 0.000 1.148 182 H CA 0.154 56.375 56.048 0.287 0.000 1.146 182 H CB 0.744 30.747 29.762 0.402 0.000 1.607 182 H HN 0.164 nan 8.280 nan 0.000 0.566 183 A N 2.316 125.255 122.820 0.199 0.000 2.520 183 A HA 0.243 4.562 4.320 -0.001 0.000 0.245 183 A C -2.008 175.395 177.584 -0.302 0.000 1.072 183 A CA -0.954 50.936 52.037 -0.244 0.000 0.761 183 A CB -0.019 18.829 19.000 -0.252 0.000 1.004 183 A HN 0.088 nan 8.150 nan 0.000 0.499 184 P HA 0.264 nan 4.420 nan 0.000 0.271 184 P C -2.531 174.618 177.300 -0.251 0.000 1.233 184 P CA -1.101 61.844 63.100 -0.258 0.000 0.789 184 P CB -0.389 31.166 31.700 -0.241 0.000 0.951 185 P HA 0.021 nan 4.420 nan 0.000 0.265 185 P C 0.973 178.193 177.300 -0.133 0.000 1.187 185 P CA 1.479 64.512 63.100 -0.111 0.000 0.766 185 P CB -0.067 31.595 31.700 -0.063 0.000 0.820 186 G N 0.860 109.590 108.800 -0.117 0.000 2.179 186 G HA2 -0.250 3.710 3.960 -0.001 0.000 0.260 186 G HA3 -0.250 3.710 3.960 -0.001 0.000 0.260 186 G C 0.142 174.956 174.900 -0.143 0.000 0.977 186 G CA 0.000 45.039 45.100 -0.102 0.000 0.641 186 G HN 0.674 nan 8.290 nan 0.000 0.533 187 c N 0.007 118.454 118.600 -0.255 0.000 2.397 187 c HA 0.901 5.471 4.570 -0.001 0.000 0.343 187 c C 1.763 175.709 174.090 -0.240 0.000 1.188 187 c CA 0.385 56.484 56.329 -0.383 0.000 1.992 187 c CB 0.718 42.600 42.510 -1.047 0.000 2.358 187 c HN 2.092 nan 8.230 nan 0.000 0.518 188 G N 2.793 111.547 108.800 -0.076 0.000 2.565 188 G HA2 -0.316 3.643 3.960 -0.001 0.000 0.295 188 G HA3 -0.316 3.643 3.960 -0.001 0.000 0.295 188 G C 0.459 175.368 174.900 0.016 0.000 1.165 188 G CA 0.826 45.963 45.100 0.061 0.000 0.977 188 G HN 0.811 nan 8.290 nan 0.000 0.546 189 N N 2.137 120.844 118.700 0.011 0.000 2.461 189 N HA 0.438 5.178 4.740 -0.001 0.000 0.188 189 N C 0.909 176.409 175.510 -0.016 0.000 1.134 189 N CA 0.209 53.259 53.050 0.000 0.000 0.878 189 N CB 0.142 38.632 38.487 0.006 0.000 0.972 189 N HN 0.849 nan 8.380 nan 0.000 0.456 190 A N 2.026 124.825 122.820 -0.036 0.000 2.425 190 A HA 0.254 4.574 4.320 -0.001 0.000 0.249 190 A C -2.097 175.468 177.584 -0.031 0.000 1.084 190 A CA -1.103 50.909 52.037 -0.041 0.000 0.781 190 A CB -0.032 18.926 19.000 -0.070 0.000 1.019 190 A HN 0.007 nan 8.150 nan 0.000 0.490 191 P HA 0.009 nan 4.420 nan 0.000 0.257 191 P C 0.456 177.745 177.300 -0.018 0.000 1.162 191 P CA 0.764 63.853 63.100 -0.018 0.000 0.762 191 P CB 0.148 31.839 31.700 -0.015 0.000 0.753 192 R N 1.527 122.019 120.500 -0.013 0.000 3.875 192 R HA -0.223 4.117 4.340 -0.001 0.000 0.321 192 R C 0.076 176.369 176.300 -0.012 0.000 1.196 192 R CA 0.930 57.023 56.100 -0.011 0.000 0.868 192 R CB -2.436 27.859 30.300 -0.009 0.000 1.333 192 R HN 0.540 nan 8.270 nan 0.000 0.522 198 T N 0.257 114.806 114.554 -0.009 0.000 2.708 198 T HA -0.147 4.202 4.350 -0.001 0.000 0.266 198 T C 2.048 176.730 174.700 -0.031 0.000 1.037 198 T CA 1.555 63.643 62.100 -0.019 0.000 1.146 198 T CB -0.236 68.615 68.868 -0.028 0.000 0.865 198 T HN 0.466 nan 8.240 nan 0.000 0.435 199 c N 1.899 120.474 118.600 -0.042 0.000 2.398 199 c HA -0.156 4.413 4.570 -0.001 0.000 0.276 199 c C 2.429 176.510 174.090 -0.015 0.000 1.222 199 c CA 1.204 57.493 56.329 -0.067 0.000 1.746 199 c CB -1.188 41.281 42.510 -0.069 0.000 2.039 199 c HN 0.485 nan 8.230 nan 0.000 0.470 200 D N 0.032 120.444 120.400 0.020 0.000 2.144 200 D HA -0.083 4.557 4.640 -0.001 0.000 0.200 200 D C 2.191 178.508 176.300 0.027 0.000 0.978 200 D CA 1.187 55.211 54.000 0.041 0.000 0.833 200 D CB -0.524 40.306 40.800 0.050 0.000 0.961 200 D HN 0.684 nan 8.370 nan 0.000 0.470 201 E N 0.354 120.562 120.200 0.014 0.000 2.110 201 E HA -0.126 4.223 4.350 -0.001 0.000 0.193 201 E C 1.936 178.542 176.600 0.010 0.000 0.988 201 E CA 0.750 57.157 56.400 0.011 0.000 0.804 201 E CB 0.226 29.930 29.700 0.006 0.000 0.745 201 E HN 0.080 nan 8.360 nan 0.000 0.458 202 K N -0.003 120.396 120.400 -0.001 0.000 2.137 202 K HA 0.017 4.336 4.320 -0.001 0.000 0.202 202 K C 2.244 178.850 176.600 0.010 0.000 1.052 202 K CA 0.830 57.114 56.287 -0.004 0.000 0.961 202 K CB -0.403 32.078 32.500 -0.032 0.000 0.741 202 K HN 0.058 nan 8.250 nan 0.000 0.452 203 T N 1.944 116.508 114.554 0.016 0.000 2.665 203 T HA -0.223 4.127 4.350 -0.001 0.000 0.268 203 T C 1.942 176.668 174.700 0.042 0.000 1.035 203 T CA 1.961 64.088 62.100 0.045 0.000 1.151 203 T CB -0.145 68.768 68.868 0.075 0.000 0.862 203 T HN 0.226 nan 8.240 nan 0.000 0.438 204 Q N 1.478 121.300 119.800 0.036 0.000 2.061 204 Q HA -0.128 4.212 4.340 -0.001 0.000 0.204 204 Q C 2.396 178.416 176.000 0.032 0.000 0.984 204 Q CA 2.508 58.330 55.803 0.031 0.000 0.846 204 Q CB -0.540 28.213 28.738 0.025 0.000 0.902 204 Q HN 0.623 nan 8.270 nan 0.000 0.421 205 S N -0.713 115.006 115.700 0.031 0.000 2.402 205 S HA -0.079 4.391 4.470 -0.001 0.000 0.229 205 S C 1.959 176.592 174.600 0.055 0.000 1.021 205 S CA 1.002 59.223 58.200 0.036 0.000 0.974 205 S CB -0.467 62.750 63.200 0.028 0.000 0.800 205 S HN 0.437 nan 8.310 nan 0.000 0.484 206 L N 1.315 122.575 121.223 0.060 0.000 2.093 206 L HA 0.091 4.430 4.340 -0.001 0.000 0.208 206 L C 2.970 179.913 176.870 0.121 0.000 1.085 206 L CA 1.112 56.007 54.840 0.091 0.000 0.755 206 L CB -1.018 41.091 42.059 0.083 0.000 0.904 206 L HN 0.524 nan 8.230 nan 0.000 0.435 207 G N -0.628 108.218 108.800 0.076 0.000 2.402 207 G HA2 -0.171 3.788 3.960 -0.001 0.000 0.216 207 G HA3 -0.171 3.788 3.960 -0.001 0.000 0.216 207 G C 1.583 176.545 174.900 0.103 0.000 1.162 207 G CA 0.770 45.906 45.100 0.059 0.000 0.777 207 G HN 0.171 nan 8.290 nan 0.000 0.539 208 V N 0.582 120.539 119.914 0.073 0.000 2.343 208 V HA -0.167 3.953 4.120 -0.001 0.000 0.247 208 V C 2.935 179.085 176.094 0.093 0.000 1.051 208 V CA 2.203 64.540 62.300 0.063 0.000 1.036 208 V CB -0.435 31.410 31.823 0.036 0.000 0.654 208 V HN 0.429 nan 8.190 nan 0.000 0.451 209 K N -0.502 119.963 120.400 0.109 0.000 2.057 209 K HA -0.179 4.140 4.320 -0.001 0.000 0.206 209 K C 2.014 178.704 176.600 0.149 0.000 1.050 209 K CA 1.707 58.058 56.287 0.107 0.000 0.935 209 K CB -0.772 31.788 32.500 0.100 0.000 0.715 209 K HN 0.559 nan 8.250 nan 0.000 0.439 210 F N 0.927 120.918 119.950 0.068 0.000 2.095 210 F HA -0.121 4.405 4.527 -0.002 0.000 0.298 210 F C 1.961 177.834 175.800 0.121 0.000 1.104 210 F CA 1.988 60.050 58.000 0.103 0.000 1.232 210 F CB -0.553 38.513 39.000 0.110 0.000 0.987 210 F HN 0.202 nan 8.300 nan 0.000 0.475 211 L N 0.565 121.998 121.223 0.349 0.000 2.093 211 L HA -0.184 4.156 4.340 -0.001 0.000 0.208 211 L C 1.908 178.849 176.870 0.118 0.000 1.085 211 L CA 1.929 56.911 54.840 0.238 0.000 0.755 211 L CB -1.175 40.959 42.059 0.124 0.000 0.904 211 L HN 0.057 nan 8.230 nan 0.000 0.435 212 D N -0.205 120.238 120.400 0.071 0.000 2.104 212 D HA -0.198 4.442 4.640 -0.001 0.000 0.194 212 D C 2.098 178.405 176.300 0.011 0.000 0.994 212 D CA 1.572 55.592 54.000 0.033 0.000 0.830 212 D CB 0.009 40.824 40.800 0.025 0.000 0.959 212 D HN 0.522 nan 8.370 nan 0.000 0.452 213 E N -0.692 119.500 120.200 -0.013 0.000 2.072 213 E HA -0.182 4.167 4.350 -0.001 0.000 0.191 213 E C 1.992 178.545 176.600 -0.079 0.000 0.985 213 E CA 0.523 56.885 56.400 -0.063 0.000 0.801 213 E CB -0.171 29.468 29.700 -0.102 0.000 0.750 213 E HN 0.333 nan 8.360 nan 0.000 0.452 214 Y N 1.974 122.169 120.300 -0.174 0.000 2.181 214 Y HA -0.221 4.328 4.550 -0.001 0.000 0.288 214 Y C 2.197 178.127 175.900 0.051 0.000 1.146 214 Y CA 1.674 59.715 58.100 -0.098 0.000 1.164 214 Y CB 0.039 38.450 38.460 -0.081 0.000 0.982 214 Y HN -0.012 nan 8.280 nan 0.000 0.515 215 Q N -0.870 118.980 119.800 0.083 0.000 2.170 215 Q HA -0.182 4.158 4.340 -0.001 0.000 0.203 215 Q C 2.366 178.373 176.000 0.011 0.000 0.976 215 Q CA 1.625 57.519 55.803 0.150 0.000 0.858 215 Q CB -0.207 28.633 28.738 0.169 0.000 0.907 215 Q HN 0.404 nan 8.270 nan 0.000 0.433 216 S N 0.875 116.531 115.700 -0.073 0.000 2.383 216 S HA -0.139 4.330 4.470 -0.001 0.000 0.229 216 S C 1.683 176.173 174.600 -0.184 0.000 1.030 216 S CA 1.165 59.291 58.200 -0.125 0.000 1.002 216 S CB -0.028 63.114 63.200 -0.095 0.000 0.829 216 S HN 0.319 nan 8.310 nan 0.000 0.467 217 K N 0.629 120.886 120.400 -0.237 0.000 2.103 217 K HA 0.013 4.333 4.320 -0.001 0.000 0.204 217 K C 2.050 178.471 176.600 -0.298 0.000 1.052 217 K CA 1.019 57.150 56.287 -0.260 0.000 0.945 217 K CB -0.320 32.000 32.500 -0.300 0.000 0.722 217 K HN 0.187 nan 8.250 nan 0.000 0.443 218 V N 2.127 121.862 119.914 -0.299 0.000 2.295 218 V HA -0.252 3.868 4.120 -0.001 0.000 0.246 218 V C 2.131 178.006 176.094 -0.366 0.000 1.049 218 V CA 1.685 63.864 62.300 -0.203 0.000 1.024 218 V CB -0.448 31.444 31.823 0.116 0.000 0.648 218 V HN 0.274 nan 8.190 nan 0.000 0.447 219 K N -0.079 120.052 120.400 -0.448 0.000 2.044 219 K HA -0.257 4.062 4.320 -0.001 0.000 0.210 219 K C 2.412 178.656 176.600 -0.594 0.000 1.049 219 K CA 1.970 57.730 56.287 -0.877 0.000 0.927 219 K CB -0.312 31.800 32.500 -0.646 0.000 0.713 219 K HN 0.336 nan 8.250 nan 0.000 0.443 220 R N 1.138 121.420 120.500 -0.362 0.000 2.091 220 R HA -0.234 4.106 4.340 -0.001 0.000 0.238 220 R C 2.422 178.537 176.300 -0.308 0.000 1.136 220 R CA 1.952 57.898 56.100 -0.257 0.000 0.959 220 R CB -0.082 30.104 30.300 -0.190 0.000 0.856 220 R HN 0.105 nan 8.270 nan 0.000 0.437 221 Q N 0.519 120.053 119.800 -0.442 0.000 2.020 221 Q HA -0.078 4.261 4.340 -0.001 0.000 0.198 221 Q C 1.890 177.620 176.000 -0.450 0.000 0.974 221 Q CA 1.678 57.147 55.803 -0.556 0.000 0.829 221 Q CB -0.105 27.959 28.738 -1.123 0.000 0.894 221 Q HN 0.344 nan 8.270 nan 0.000 0.433 222 I N -0.002 120.267 120.570 -0.502 0.000 2.233 222 I HA -0.128 4.042 4.170 -0.001 0.000 0.243 222 I C 1.788 177.601 176.117 -0.508 0.000 1.093 222 I CA 1.071 62.078 61.300 -0.487 0.000 1.380 222 I CB -1.246 36.459 38.000 -0.492 0.000 1.067 222 I HN 0.173 nan 8.210 nan 0.000 0.413 223 F N 1.268 120.916 119.950 -0.504 0.000 2.558 223 F HA 0.014 4.541 4.527 -0.001 0.000 0.298 223 F C 2.697 178.385 175.800 -0.186 0.000 1.119 223 F CA 0.247 58.003 58.000 -0.407 0.000 1.451 223 F CB -1.544 37.294 39.000 -0.270 0.000 1.091 223 F HN 0.009 nan 8.300 nan 0.000 0.563 224 S N 0.150 115.837 115.700 -0.022 0.000 2.371 224 S HA -0.069 4.400 4.470 -0.001 0.000 0.224 224 S C 2.557 177.168 174.600 0.018 0.000 1.029 224 S CA 1.111 59.305 58.200 -0.011 0.000 0.978 224 S CB -0.946 62.217 63.200 -0.062 0.000 0.833 224 S HN 0.440 nan 8.310 nan 0.000 0.466 225 G N 0.815 109.610 108.800 -0.008 0.000 2.440 225 G HA2 -0.227 3.733 3.960 -0.001 0.000 0.218 225 G HA3 -0.227 3.733 3.960 -0.001 0.000 0.218 225 G C 1.052 176.083 174.900 0.218 0.000 1.154 225 G CA 0.756 45.898 45.100 0.070 0.000 0.767 225 G HN 0.454 nan 8.290 nan 0.000 0.552 226 Y N 0.727 121.064 120.300 0.062 0.000 2.483 226 Y HA 0.003 4.553 4.550 -0.000 0.000 0.291 226 Y C 2.602 178.513 175.900 0.019 0.000 1.143 226 Y CA 0.654 58.785 58.100 0.053 0.000 1.289 226 Y CB -0.168 38.337 38.460 0.074 0.000 0.983 226 Y HN 0.367 nan 8.280 nan 0.000 0.556 227 Q N -1.009 118.894 119.800 0.172 0.000 2.172 227 Q HA 0.086 4.426 4.340 -0.001 0.000 0.217 227 Q C 1.403 177.436 176.000 0.055 0.000 0.832 227 Q CA 0.277 56.132 55.803 0.087 0.000 1.010 227 Q CB 0.276 29.052 28.738 0.063 0.000 1.133 227 Q HN 0.310 nan 8.270 nan 0.000 0.489 228 S N -0.166 115.571 115.700 0.061 0.000 2.631 228 S HA -0.053 4.417 4.470 -0.001 0.000 0.217 228 S C 0.995 175.613 174.600 0.030 0.000 0.958 228 S CA 0.349 58.571 58.200 0.038 0.000 0.920 228 S CB 0.049 63.271 63.200 0.036 0.000 0.776 228 S HN 0.343 nan 8.310 nan 0.000 0.517 229 D N 1.218 121.637 120.400 0.031 0.000 2.346 229 D HA 0.096 4.736 4.640 -0.001 0.000 0.206 229 D C 0.543 176.852 176.300 0.016 0.000 1.001 229 D CA -0.373 53.639 54.000 0.020 0.000 0.871 229 D CB -0.601 40.207 40.800 0.013 0.000 0.943 229 D HN 0.454 nan 8.370 nan 0.000 0.518 230 I N 1.473 122.053 120.570 0.017 0.000 2.741 230 I HA -0.066 4.103 4.170 -0.001 0.000 0.288 230 I C -0.075 176.053 176.117 0.018 0.000 1.192 230 I CA 0.513 61.822 61.300 0.014 0.000 1.426 230 I CB 0.204 38.212 38.000 0.013 0.000 1.367 230 I HN -0.123 nan 8.210 nan 0.000 0.563 231 D N 4.725 125.138 120.400 0.022 0.000 2.453 231 D HA 0.203 4.843 4.640 -0.001 0.000 0.238 231 D C 0.906 177.231 176.300 0.042 0.000 1.088 231 D CA -0.375 53.647 54.000 0.035 0.000 0.854 231 D CB 1.193 42.017 40.800 0.041 0.000 1.076 231 D HN 0.481 nan 8.370 nan 0.000 0.533 232 T N 1.969 116.551 114.554 0.046 0.000 2.684 232 T HA -0.248 4.102 4.350 -0.001 0.000 0.267 232 T C 1.655 176.388 174.700 0.056 0.000 1.036 232 T CA 1.179 63.304 62.100 0.043 0.000 1.148 232 T CB -0.399 68.495 68.868 0.043 0.000 0.863 232 T HN 0.573 nan 8.240 nan 0.000 0.436 233 H N 1.437 120.505 119.070 -0.004 0.000 2.387 233 H HA -0.059 4.497 4.556 -0.001 0.000 0.299 233 H C 2.396 177.722 175.328 -0.004 0.000 1.090 233 H CA 1.403 57.449 56.048 -0.003 0.000 1.332 233 H CB -0.416 29.344 29.762 -0.003 0.000 1.386 233 H HN 0.359 nan 8.280 nan 0.000 0.516 234 N N 0.548 119.284 118.700 0.059 0.000 2.192 234 N HA -0.177 4.563 4.740 -0.001 0.000 0.188 234 N C 1.516 176.989 175.510 -0.062 0.000 1.013 234 N CA 1.065 54.115 53.050 0.000 0.000 0.863 234 N CB 0.061 38.570 38.487 0.037 0.000 0.990 234 N HN 0.347 nan 8.380 nan 0.000 0.430 235 R N 0.311 120.777 120.500 -0.057 0.000 2.189 235 R HA 0.226 4.566 4.340 -0.001 0.000 0.203 235 R C 1.259 177.506 176.300 -0.089 0.000 1.012 235 R CA 0.542 56.606 56.100 -0.060 0.000 1.015 235 R CB -0.491 29.789 30.300 -0.033 0.000 0.938 235 R HN 0.129 nan 8.270 nan 0.000 0.472 236 I N 0.000 120.496 120.570 -0.124 0.000 2.984 236 I HA 0.000 4.170 4.170 -0.001 0.000 0.288 236 I CA 0.000 61.222 61.300 -0.131 0.000 1.566 236 I CB 0.000 nan 38.000 nan 0.000 1.214 236 I HN 0.000 nan 8.210 nan 0.000 0.494