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 1qvf_1_J DATA FIRST_RESID 1 DATA SEQUENCE MEALGADVTQ GLEKGSLITC ADNTGARELK VISVHGYSGT KNRHPKAGLG DATA SEQUENCE DKITVSVTKG TPEMRRQVLE AVVVRQRKPI RRPDGTRVKF EDNAAVIVDE DATA SEQUENCE NEDPRGTELK GPIAREVAQR FGSVASAATM IV 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.287 176.300 -0.022 0.000 1.140 1 M CA 0.000 55.304 55.300 0.006 0.000 0.988 1 M CB 0.000 32.602 32.600 0.002 0.000 1.302 2 E N 1.179 121.342 120.200 -0.062 0.000 2.338 2 E HA 0.495 4.845 4.350 -0.000 0.000 0.272 2 E C -0.344 176.219 176.600 -0.062 0.000 1.029 2 E CA -0.257 56.104 56.400 -0.065 0.000 0.872 2 E CB 1.424 31.068 29.700 -0.094 0.000 1.015 2 E HN 0.578 nan 8.360 nan 0.000 0.417 3 A N 4.091 126.887 122.820 -0.039 0.000 2.587 3 A HA -0.096 4.224 4.320 -0.000 0.000 0.235 3 A C 1.025 178.584 177.584 -0.041 0.000 1.044 3 A CA 0.254 52.274 52.037 -0.028 0.000 0.754 3 A CB 0.166 19.156 19.000 -0.017 0.000 0.968 3 A HN 0.833 nan 8.150 nan 0.000 0.509 4 L N 2.390 123.594 121.223 -0.031 0.000 2.217 4 L HA 0.060 4.400 4.340 -0.000 0.000 0.211 4 L C 1.879 178.739 176.870 -0.018 0.000 1.107 4 L CA 1.168 55.988 54.840 -0.033 0.000 0.783 4 L CB -0.345 41.707 42.059 -0.011 0.000 0.919 4 L HN 1.243 nan 8.230 nan 0.000 0.442 5 G N 0.248 109.042 108.800 -0.009 0.000 2.182 5 G HA2 -0.096 3.864 3.960 -0.000 0.000 0.248 5 G HA3 -0.096 3.864 3.960 -0.000 0.000 0.248 5 G C 0.037 174.941 174.900 0.007 0.000 1.042 5 G CA 0.208 45.306 45.100 -0.003 0.000 0.775 5 G HN 0.725 nan 8.290 nan 0.000 0.501 6 A N -0.839 121.988 122.820 0.012 0.000 2.583 6 A HA 0.588 4.908 4.320 -0.000 0.000 0.298 6 A C -0.994 176.604 177.584 0.023 0.000 1.055 6 A CA -0.359 51.691 52.037 0.021 0.000 0.714 6 A CB 0.948 19.967 19.000 0.032 0.000 1.277 6 A HN 0.187 nan 8.150 nan 0.000 0.406 7 D N 1.264 121.679 120.400 0.024 0.000 2.249 7 D HA 0.484 5.124 4.640 -0.000 0.000 0.246 7 D C -0.559 175.760 176.300 0.032 0.000 1.114 7 D CA 0.309 54.324 54.000 0.026 0.000 0.854 7 D CB 1.822 42.635 40.800 0.022 0.000 1.132 7 D HN 0.272 nan 8.370 nan 0.000 0.461 8 V N 2.274 122.207 119.914 0.032 0.000 2.555 8 V HA 0.275 4.395 4.120 -0.000 0.000 0.302 8 V C 0.435 176.546 176.094 0.028 0.000 1.038 8 V CA -0.665 61.656 62.300 0.034 0.000 0.887 8 V CB 2.073 33.916 31.823 0.033 0.000 0.991 8 V HN 0.462 nan 8.190 nan 0.000 0.434 9 T N 4.038 118.609 114.554 0.028 0.000 2.910 9 T HA 0.288 4.638 4.350 -0.000 0.000 0.323 9 T C -0.059 174.650 174.700 0.015 0.000 1.091 9 T CA -0.326 61.787 62.100 0.022 0.000 0.960 9 T CB 0.452 69.334 68.868 0.024 0.000 1.024 9 T HN 0.696 nan 8.240 nan 0.000 0.509 10 Q N 1.420 121.222 119.800 0.002 0.000 2.304 10 Q HA 0.260 4.600 4.340 -0.000 0.000 0.315 10 Q C 1.331 177.327 176.000 -0.007 0.000 1.075 10 Q CA 0.533 56.326 55.803 -0.016 0.000 0.988 10 Q CB 0.263 28.971 28.738 -0.050 0.000 1.146 10 Q HN 0.804 nan 8.270 nan 0.000 0.383 11 G N 2.397 111.194 108.800 -0.005 0.000 3.324 11 G HA2 0.341 4.301 3.960 -0.000 0.000 0.251 11 G HA3 0.341 4.301 3.960 -0.000 0.000 0.251 11 G C -0.255 174.643 174.900 -0.003 0.000 1.072 11 G CA -0.149 44.954 45.100 0.004 0.000 0.787 11 G HN 0.383 nan 8.290 nan 0.000 0.537 12 L N -0.063 121.149 121.223 -0.018 0.000 2.333 12 L HA 0.678 5.018 4.340 -0.000 0.000 0.263 12 L C -0.601 176.252 176.870 -0.028 0.000 1.014 12 L CA -0.981 53.846 54.840 -0.022 0.000 0.820 12 L CB 2.404 44.444 42.059 -0.032 0.000 1.352 12 L HN -0.012 nan 8.230 nan 0.000 0.421 13 E N 0.264 120.455 120.200 -0.014 0.000 2.392 13 E HA 0.299 4.649 4.350 -0.000 0.000 0.269 13 E C -1.379 175.207 176.600 -0.024 0.000 0.924 13 E CA -1.127 55.270 56.400 -0.005 0.000 0.784 13 E CB 2.888 32.620 29.700 0.053 0.000 1.292 13 E HN 0.341 nan 8.360 nan 0.000 0.447 14 K N 0.200 120.583 120.400 -0.028 0.000 2.484 14 K HA 0.097 4.417 4.320 -0.000 0.000 0.280 14 K C 0.643 177.212 176.600 -0.051 0.000 1.013 14 K CA 1.390 57.654 56.287 -0.038 0.000 1.029 14 K CB -0.062 32.418 32.500 -0.034 0.000 0.902 14 K HN 0.756 nan 8.250 nan 0.000 0.481 15 G N 2.206 110.981 108.800 -0.041 0.000 2.194 15 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.236 15 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.236 15 G C -0.157 174.725 174.900 -0.029 0.000 0.987 15 G CA 0.109 45.185 45.100 -0.041 0.000 0.635 15 G HN 0.624 nan 8.290 nan 0.000 0.520 16 S N 0.799 116.484 115.700 -0.024 0.000 2.564 16 S HA 0.561 5.031 4.470 -0.000 0.000 0.278 16 S C 0.514 175.103 174.600 -0.018 0.000 1.333 16 S CA -0.114 58.076 58.200 -0.017 0.000 1.048 16 S CB 0.990 64.181 63.200 -0.015 0.000 0.900 16 S HN 0.414 nan 8.310 nan 0.000 0.505 17 L N 4.971 126.186 121.223 -0.014 0.000 2.257 17 L HA 0.568 4.908 4.340 -0.000 0.000 0.290 17 L C 0.132 176.993 176.870 -0.015 0.000 1.044 17 L CA -0.372 54.459 54.840 -0.015 0.000 0.810 17 L CB 0.182 42.234 42.059 -0.012 0.000 1.193 17 L HN 0.615 nan 8.230 nan 0.000 0.425 18 I N -1.069 119.489 120.570 -0.021 0.000 3.108 18 I HA 0.595 4.765 4.170 -0.000 0.000 0.312 18 I C -0.122 175.980 176.117 -0.025 0.000 1.095 18 I CA -0.728 60.557 61.300 -0.024 0.000 1.000 18 I CB 2.208 40.188 38.000 -0.033 0.000 1.229 18 I HN 0.232 nan 8.210 nan 0.000 0.454 19 T N 1.720 116.258 114.554 -0.026 0.000 2.897 19 T HA 0.142 4.492 4.350 -0.000 0.000 0.294 19 T C -0.390 174.290 174.700 -0.034 0.000 1.004 19 T CA -0.164 61.921 62.100 -0.025 0.000 1.106 19 T CB 0.720 69.576 68.868 -0.019 0.000 0.949 19 T HN 0.648 nan 8.240 nan 0.000 0.520 20 C N 4.410 123.692 119.300 -0.030 0.000 2.168 20 C HA 0.615 5.074 4.460 -0.000 0.000 0.333 20 C C 1.209 176.180 174.990 -0.032 0.000 1.106 20 C CA -0.945 58.052 59.018 -0.035 0.000 1.574 20 C CB -2.184 25.538 27.740 -0.031 0.000 2.055 20 C HN 0.953 nan 8.230 nan 0.000 0.473 21 A N 5.259 128.056 122.820 -0.038 0.000 3.051 21 A HA 0.463 4.783 4.320 -0.000 0.000 0.257 21 A C 0.133 177.700 177.584 -0.029 0.000 1.785 21 A CA 0.124 52.142 52.037 -0.032 0.000 1.420 21 A CB -0.601 18.375 19.000 -0.040 0.000 1.063 21 A HN 1.003 nan 8.150 nan 0.000 0.630 22 D N -1.545 118.840 120.400 -0.025 0.000 2.779 22 D HA 0.121 4.761 4.640 -0.000 0.000 0.331 22 D C -0.484 175.805 176.300 -0.018 0.000 1.331 22 D CA -0.460 53.526 54.000 -0.022 0.000 0.866 22 D CB 0.042 40.825 40.800 -0.029 0.000 1.409 22 D HN 0.005 nan 8.370 nan 0.000 0.486 23 N N -0.950 117.741 118.700 -0.016 0.000 2.458 23 N HA 0.068 4.808 4.740 -0.000 0.000 0.274 23 N C 0.571 176.073 175.510 -0.014 0.000 1.242 23 N CA 0.087 53.129 53.050 -0.013 0.000 0.904 23 N CB -0.003 38.478 38.487 -0.010 0.000 1.206 23 N HN 0.517 nan 8.380 nan 0.000 0.510 24 T N -4.275 110.268 114.554 -0.018 0.000 3.023 24 T HA 0.220 4.570 4.350 -0.000 0.000 0.266 24 T C 1.459 176.149 174.700 -0.016 0.000 1.093 24 T CA 1.149 63.238 62.100 -0.019 0.000 1.129 24 T CB -0.162 68.692 68.868 -0.024 0.000 0.899 24 T HN 0.421 nan 8.240 nan 0.000 0.491 25 G N 0.752 109.543 108.800 -0.015 0.000 2.229 25 G HA2 0.122 4.082 3.960 -0.000 0.000 0.189 25 G HA3 0.122 4.082 3.960 -0.000 0.000 0.189 25 G C 0.166 175.058 174.900 -0.014 0.000 1.000 25 G CA -0.232 44.861 45.100 -0.013 0.000 0.663 25 G HN 1.084 nan 8.290 nan 0.000 0.493 26 A N 0.412 123.222 122.820 -0.017 0.000 2.260 26 A HA 0.809 5.129 4.320 -0.000 0.000 0.308 26 A C 1.114 178.687 177.584 -0.018 0.000 1.254 26 A CA 0.167 52.193 52.037 -0.018 0.000 0.874 26 A CB 0.513 19.499 19.000 -0.022 0.000 1.153 26 A HN 0.354 nan 8.150 nan 0.000 0.527 27 R N 1.256 121.747 120.500 -0.015 0.000 2.074 27 R HA 0.118 4.458 4.340 -0.000 0.000 0.218 27 R C 0.432 176.722 176.300 -0.016 0.000 1.137 27 R CA 0.680 56.771 56.100 -0.014 0.000 0.998 27 R CB 0.236 30.530 30.300 -0.011 0.000 0.895 27 R HN 0.826 nan 8.270 nan 0.000 0.442 28 E N 1.140 121.330 120.200 -0.016 0.000 2.187 28 E HA 0.366 4.716 4.350 -0.000 0.000 0.268 28 E C -1.274 175.314 176.600 -0.020 0.000 0.896 28 E CA -0.381 56.009 56.400 -0.017 0.000 0.766 28 E CB 1.214 30.906 29.700 -0.013 0.000 1.142 28 E HN 0.012 nan 8.360 nan 0.000 0.408 29 L N 3.917 125.126 121.223 -0.023 0.000 2.346 29 L HA 0.507 4.847 4.340 -0.000 0.000 0.274 29 L C -0.294 176.561 176.870 -0.025 0.000 1.007 29 L CA -0.927 53.897 54.840 -0.026 0.000 0.818 29 L CB 1.815 43.854 42.059 -0.033 0.000 1.284 29 L HN 0.453 nan 8.230 nan 0.000 0.424 30 K N 2.645 123.031 120.400 -0.023 0.000 2.339 30 K HA 0.454 4.774 4.320 -0.000 0.000 0.264 30 K C -0.969 175.616 176.600 -0.024 0.000 0.986 30 K CA -0.599 55.675 56.287 -0.023 0.000 0.866 30 K CB 1.654 34.142 32.500 -0.020 0.000 1.103 30 K HN 0.376 nan 8.250 nan 0.000 0.441 31 V N 6.428 126.326 119.914 -0.027 0.000 2.673 31 V HA -0.016 4.104 4.120 -0.000 0.000 0.303 31 V C 1.297 177.377 176.094 -0.023 0.000 1.046 31 V CA 0.553 62.837 62.300 -0.027 0.000 1.126 31 V CB 0.676 32.480 31.823 -0.032 0.000 0.934 31 V HN 0.855 nan 8.190 nan 0.000 0.487 32 I N 1.547 122.107 120.570 -0.017 0.000 4.338 32 I HA 0.172 4.342 4.170 -0.000 0.000 0.315 32 I C 0.612 176.729 176.117 0.000 0.000 1.262 32 I CA 0.534 61.827 61.300 -0.010 0.000 1.298 32 I CB 0.892 38.888 38.000 -0.007 0.000 1.257 32 I HN 0.664 nan 8.210 nan 0.000 0.444 33 S N -0.336 115.368 115.700 0.007 0.000 2.587 33 S HA 0.487 4.957 4.470 -0.000 0.000 0.269 33 S C -0.929 173.689 174.600 0.029 0.000 1.154 33 S CA -0.524 57.692 58.200 0.027 0.000 0.824 33 S CB 2.961 66.184 63.200 0.039 0.000 1.118 33 S HN -0.194 nan 8.310 nan 0.000 0.462 34 V N 2.150 122.095 119.914 0.051 0.000 2.409 34 V HA 0.366 4.486 4.120 -0.000 0.000 0.291 34 V C -0.129 176.045 176.094 0.133 0.000 1.020 34 V CA -0.656 61.678 62.300 0.058 0.000 0.848 34 V CB 1.038 32.828 31.823 -0.055 0.000 0.990 34 V HN 0.970 nan 8.190 nan 0.000 0.430 35 H N 3.837 122.943 119.070 0.060 0.000 3.001 35 H HA 0.339 4.895 4.556 0.000 0.000 0.334 35 H C 1.328 176.720 175.328 0.108 0.000 1.034 35 H CA 1.734 57.826 56.048 0.073 0.000 1.420 35 H CB 0.679 30.476 29.762 0.058 0.000 1.405 35 H HN 1.066 nan 8.280 nan 0.000 0.593 36 G N 3.280 111.831 108.800 -0.415 0.000 2.187 36 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.261 36 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.261 36 G C -0.292 174.628 174.900 0.034 0.000 1.000 36 G CA 0.757 45.744 45.100 -0.188 0.000 0.718 36 G HN 0.770 nan 8.290 nan 0.000 0.519 37 Y N 1.217 121.483 120.300 -0.058 0.000 2.387 37 Y HA 0.615 5.165 4.550 0.000 0.000 0.336 37 Y C 0.173 176.061 175.900 -0.021 0.000 1.067 37 Y CA -0.767 57.322 58.100 -0.017 0.000 1.114 37 Y CB 2.017 40.481 38.460 0.008 0.000 1.208 37 Y HN 0.628 nan 8.280 nan 0.000 0.458 38 S N 3.679 118.880 115.700 -0.833 0.000 2.571 38 S HA 0.764 5.234 4.470 -0.000 0.000 0.284 38 S C -0.242 173.768 174.600 -0.983 0.000 1.128 38 S CA -0.212 57.622 58.200 -0.609 0.000 0.970 38 S CB 1.325 64.346 63.200 -0.298 0.000 1.039 38 S HN 1.062 nan 8.310 nan 0.000 0.485 39 G N 1.139 109.576 108.800 -0.606 0.000 3.286 39 G HA2 0.669 4.629 3.960 -0.000 0.000 0.173 39 G HA3 0.669 4.629 3.960 -0.000 0.000 0.173 39 G C -0.149 174.670 174.900 -0.134 0.000 1.704 39 G CA -0.011 44.902 45.100 -0.311 0.000 1.041 39 G HN 1.100 nan 8.290 nan 0.000 0.561 40 T N -1.454 113.084 114.554 -0.027 0.000 2.786 40 T HA 0.372 4.722 4.350 -0.000 0.000 0.316 40 T C -1.085 173.622 174.700 0.013 0.000 1.503 40 T CA -0.656 61.435 62.100 -0.015 0.000 1.019 40 T CB 1.418 70.280 68.868 -0.009 0.000 1.415 40 T HN 0.517 nan 8.240 nan 0.000 0.496 41 K N 2.269 122.673 120.400 0.007 0.000 2.543 41 K HA -0.059 4.261 4.320 -0.000 0.000 0.279 41 K C 0.581 177.198 176.600 0.028 0.000 1.001 41 K CA 0.938 57.235 56.287 0.017 0.000 1.088 41 K CB 0.027 32.532 32.500 0.009 0.000 0.863 41 K HN 0.664 nan 8.250 nan 0.000 0.488 42 N N 0.665 119.393 118.700 0.046 0.000 2.946 42 N HA -0.259 4.481 4.740 -0.000 0.000 0.223 42 N C -0.211 175.343 175.510 0.073 0.000 0.850 42 N CA 1.393 54.479 53.050 0.060 0.000 1.057 42 N CB -0.920 37.583 38.487 0.027 0.000 1.020 42 N HN 0.739 nan 8.380 nan 0.000 0.616 43 R N 1.710 122.251 120.500 0.069 0.000 2.347 43 R HA 0.124 4.464 4.340 -0.000 0.000 0.304 43 R C -0.416 176.008 176.300 0.205 0.000 1.072 43 R CA -0.092 56.051 56.100 0.072 0.000 0.980 43 R CB 0.226 30.575 30.300 0.082 0.000 0.986 43 R HN 0.275 nan 8.270 nan 0.000 0.448 44 H N 5.630 124.737 119.070 0.061 0.000 2.899 44 H HA 0.106 4.662 4.556 -0.000 0.000 0.303 44 H C -1.706 173.664 175.328 0.070 0.000 1.042 44 H CA -1.936 54.144 56.048 0.053 0.000 1.479 44 H CB 0.572 30.349 29.762 0.024 0.000 1.493 44 H HN 0.495 nan 8.280 nan 0.000 0.534 45 P HA -0.083 nan 4.420 nan 0.000 0.261 45 P C -0.710 176.525 177.300 -0.109 0.000 1.183 45 P CA 0.380 63.566 63.100 0.142 0.000 0.761 45 P CB 0.646 32.454 31.700 0.181 0.000 0.785 46 K N 2.158 122.329 120.400 -0.382 0.000 2.156 46 K HA 0.850 5.170 4.320 -0.000 0.000 0.254 46 K C -0.964 175.418 176.600 -0.364 0.000 0.950 46 K CA -1.149 54.968 56.287 -0.284 0.000 0.849 46 K CB 2.119 34.518 32.500 -0.169 0.000 1.100 46 K HN 0.381 nan 8.250 nan 0.000 0.434 47 A N 1.332 124.041 122.820 -0.185 0.000 2.498 47 A HA 0.859 5.179 4.320 -0.000 0.000 0.298 47 A C -0.726 176.813 177.584 -0.074 0.000 1.075 47 A CA -0.370 51.584 52.037 -0.137 0.000 0.714 47 A CB 1.986 20.924 19.000 -0.104 0.000 1.299 47 A HN 0.932 nan 8.150 nan 0.000 0.407 48 G N -0.553 108.219 108.800 -0.048 0.000 2.782 48 G HA2 0.536 4.496 3.960 -0.000 0.000 0.304 48 G HA3 0.536 4.496 3.960 -0.000 0.000 0.304 48 G C -0.916 173.977 174.900 -0.011 0.000 1.315 48 G CA -0.907 44.178 45.100 -0.024 0.000 0.791 48 G HN 0.827 nan 8.290 nan 0.000 0.519 49 L N 0.943 122.161 121.223 -0.007 0.000 2.615 49 L HA 0.247 4.587 4.340 -0.000 0.000 0.284 49 L C 1.694 178.587 176.870 0.039 0.000 1.237 49 L CA 1.936 56.773 54.840 -0.005 0.000 0.905 49 L CB 0.435 42.494 42.059 -0.000 0.000 1.149 49 L HN 1.492 nan 8.230 nan 0.000 0.499 50 G N 2.203 111.051 108.800 0.080 0.000 2.179 50 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.260 50 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.260 50 G C 0.065 175.107 174.900 0.237 0.000 0.977 50 G CA 0.008 45.216 45.100 0.180 0.000 0.641 50 G HN 0.639 nan 8.290 nan 0.000 0.533 51 D N 0.205 120.686 120.400 0.136 0.000 2.225 51 D HA 0.457 5.097 4.640 -0.000 0.000 0.249 51 D C 0.332 176.685 176.300 0.089 0.000 1.052 51 D CA -0.137 53.939 54.000 0.126 0.000 0.909 51 D CB 1.364 42.195 40.800 0.052 0.000 1.186 51 D HN 0.301 nan 8.370 nan 0.000 0.431 52 K N 2.382 122.840 120.400 0.097 0.000 2.234 52 K HA 0.425 4.745 4.320 -0.000 0.000 0.277 52 K C -0.297 176.321 176.600 0.030 0.000 1.038 52 K CA -0.509 55.760 56.287 -0.031 0.000 0.888 52 K CB 0.453 32.890 32.500 -0.106 0.000 1.091 52 K HN 0.479 nan 8.250 nan 0.000 0.467 53 I N -0.084 120.473 120.570 -0.020 0.000 2.797 53 I HA 0.477 4.647 4.170 -0.000 0.000 0.307 53 I C -0.529 175.585 176.117 -0.006 0.000 1.033 53 I CA -0.796 60.506 61.300 0.003 0.000 1.071 53 I CB 2.287 40.274 38.000 -0.022 0.000 1.255 53 I HN 0.306 nan 8.210 nan 0.000 0.445 54 T N 3.615 118.176 114.554 0.011 0.000 2.882 54 T HA 0.641 4.991 4.350 -0.000 0.000 0.287 54 T C -0.158 174.535 174.700 -0.012 0.000 0.992 54 T CA -0.299 61.803 62.100 0.003 0.000 1.076 54 T CB 1.606 70.485 68.868 0.019 0.000 0.961 54 T HN 0.460 nan 8.240 nan 0.000 0.490 55 V N 1.751 121.653 119.914 -0.020 0.000 3.160 55 V HA 0.814 4.934 4.120 -0.000 0.000 0.310 55 V C -0.429 175.653 176.094 -0.021 0.000 1.181 55 V CA -1.111 61.175 62.300 -0.023 0.000 1.047 55 V CB 2.401 34.204 31.823 -0.033 0.000 1.068 55 V HN 0.973 nan 8.190 nan 0.000 0.441 56 S N 0.187 115.874 115.700 -0.020 0.000 2.526 56 S HA 0.755 5.225 4.470 -0.000 0.000 0.293 56 S C -1.010 173.578 174.600 -0.019 0.000 1.092 56 S CA -0.680 57.509 58.200 -0.018 0.000 0.980 56 S CB 1.794 64.985 63.200 -0.015 0.000 1.048 56 S HN 0.588 nan 8.310 nan 0.000 0.483 57 V N 3.867 123.770 119.914 -0.018 0.000 2.408 57 V HA 0.242 4.362 4.120 -0.000 0.000 0.267 57 V C 1.103 177.188 176.094 -0.015 0.000 1.047 57 V CA -0.064 62.225 62.300 -0.018 0.000 0.937 57 V CB 0.433 32.246 31.823 -0.017 0.000 0.999 57 V HN 1.139 nan 8.190 nan 0.000 0.472 58 T N 3.957 118.502 114.554 -0.015 0.000 2.939 58 T HA 0.119 4.469 4.350 -0.000 0.000 0.254 58 T C 0.653 175.346 174.700 -0.011 0.000 1.041 58 T CA 0.848 62.940 62.100 -0.013 0.000 1.142 58 T CB 0.122 68.982 68.868 -0.013 0.000 0.874 58 T HN 0.518 nan 8.240 nan 0.000 0.452 59 K N 0.154 120.547 120.400 -0.012 0.000 2.375 59 K HA 0.618 4.938 4.320 -0.000 0.000 0.249 59 K C -0.189 176.404 176.600 -0.011 0.000 0.942 59 K CA -0.646 55.635 56.287 -0.010 0.000 0.806 59 K CB 2.503 34.997 32.500 -0.009 0.000 1.227 59 K HN 0.312 nan 8.250 nan 0.000 0.430 60 G N 0.142 108.936 108.800 -0.010 0.000 2.320 60 G HA2 -0.084 3.876 3.960 -0.000 0.000 0.274 60 G HA3 -0.084 3.876 3.960 -0.000 0.000 0.274 60 G C -0.881 174.013 174.900 -0.009 0.000 1.324 60 G CA -0.679 44.416 45.100 -0.010 0.000 0.957 60 G HN 0.609 nan 8.290 nan 0.000 0.481 61 T N 0.030 114.579 114.554 -0.009 0.000 2.902 61 T HA 0.439 4.789 4.350 -0.000 0.000 0.301 61 T C -0.954 173.742 174.700 -0.008 0.000 1.012 61 T CA 0.058 62.154 62.100 -0.008 0.000 1.151 61 T CB 1.350 70.213 68.868 -0.008 0.000 0.946 61 T HN 0.264 nan 8.240 nan 0.000 0.542 62 P HA -0.207 nan 4.420 nan 0.000 0.220 62 P C 1.597 178.892 177.300 -0.007 0.000 1.155 62 P CA 1.319 64.415 63.100 -0.007 0.000 0.880 62 P CB 0.094 31.790 31.700 -0.006 0.000 0.790 63 E N -1.734 118.462 120.200 -0.007 0.000 2.150 63 E HA -0.095 4.255 4.350 -0.000 0.000 0.193 63 E C 1.837 178.432 176.600 -0.009 0.000 0.985 63 E CA 1.015 57.410 56.400 -0.008 0.000 0.814 63 E CB -0.424 29.271 29.700 -0.007 0.000 0.752 63 E HN 0.291 nan 8.360 nan 0.000 0.466 64 M N 0.167 119.761 119.600 -0.010 0.000 2.334 64 M HA 0.028 4.508 4.480 -0.000 0.000 0.266 64 M C 1.085 177.377 176.300 -0.012 0.000 1.082 64 M CA 0.442 55.735 55.300 -0.012 0.000 1.141 64 M CB -0.451 32.141 32.600 -0.013 0.000 1.380 64 M HN -0.119 nan 8.290 nan 0.000 0.440 65 R N 0.876 121.369 120.500 -0.011 0.000 2.640 65 R HA -0.026 4.314 4.340 -0.000 0.000 0.270 65 R C 0.551 176.845 176.300 -0.010 0.000 1.024 65 R CA 0.487 56.581 56.100 -0.010 0.000 1.085 65 R CB 0.347 30.641 30.300 -0.009 0.000 0.963 65 R HN 0.295 nan 8.270 nan 0.000 0.426 66 R N 0.019 120.513 120.500 -0.011 0.000 3.922 66 R HA -0.243 4.097 4.340 -0.000 0.000 0.447 66 R C -0.412 175.882 176.300 -0.010 0.000 1.035 66 R CA 1.234 57.328 56.100 -0.010 0.000 1.289 66 R CB -0.990 29.305 30.300 -0.008 0.000 1.906 66 R HN 0.700 nan 8.270 nan 0.000 0.540 67 Q N 0.966 120.759 119.800 -0.011 0.000 2.327 67 Q HA 0.312 4.652 4.340 -0.000 0.000 0.254 67 Q C -0.286 175.707 176.000 -0.013 0.000 0.952 67 Q CA -0.010 55.786 55.803 -0.012 0.000 0.884 67 Q CB 1.633 30.364 28.738 -0.013 0.000 1.224 67 Q HN -0.070 nan 8.270 nan 0.000 0.422 68 V N 5.566 125.473 119.914 -0.012 0.000 2.318 68 V HA 0.309 4.429 4.120 -0.000 0.000 0.271 68 V C 0.003 176.089 176.094 -0.014 0.000 1.030 68 V CA -0.047 62.246 62.300 -0.012 0.000 0.844 68 V CB 0.233 32.051 31.823 -0.007 0.000 1.015 68 V HN 0.582 nan 8.190 nan 0.000 0.460 69 L N 3.334 124.545 121.223 -0.019 0.000 2.211 69 L HA 0.717 5.057 4.340 -0.000 0.000 0.259 69 L C -0.149 176.703 176.870 -0.030 0.000 1.031 69 L CA -0.908 53.917 54.840 -0.025 0.000 0.877 69 L CB 1.754 43.794 42.059 -0.031 0.000 1.457 69 L HN 0.414 nan 8.230 nan 0.000 0.466 70 E N -0.564 119.610 120.200 -0.043 0.000 2.221 70 E HA 0.795 5.145 4.350 -0.000 0.000 0.268 70 E C -1.324 175.222 176.600 -0.090 0.000 0.933 70 E CA -0.488 55.877 56.400 -0.058 0.000 0.809 70 E CB 2.266 31.928 29.700 -0.063 0.000 1.190 70 E HN 0.639 nan 8.360 nan 0.000 0.406 71 A N 1.595 124.345 122.820 -0.117 0.000 2.557 71 A HA 0.695 5.015 4.320 -0.000 0.000 0.292 71 A C -1.676 175.777 177.584 -0.218 0.000 1.139 71 A CA -0.575 51.371 52.037 -0.151 0.000 0.665 71 A CB 1.468 20.404 19.000 -0.107 0.000 1.285 71 A HN 0.352 nan 8.150 nan 0.000 0.433 72 V N 0.298 120.068 119.914 -0.241 0.000 2.709 72 V HA 0.430 4.550 4.120 -0.000 0.000 0.308 72 V C -0.564 175.439 176.094 -0.151 0.000 1.062 72 V CA -0.608 61.523 62.300 -0.283 0.000 0.901 72 V CB 1.915 33.404 31.823 -0.556 0.000 1.003 72 V HN 0.758 nan 8.190 nan 0.000 0.425 73 V N 5.730 125.591 119.914 -0.089 0.000 2.415 73 V HA 0.108 4.228 4.120 -0.000 0.000 0.267 73 V C 0.891 176.939 176.094 -0.077 0.000 1.042 73 V CA 0.322 62.577 62.300 -0.074 0.000 1.000 73 V CB 1.046 32.839 31.823 -0.050 0.000 1.015 73 V HN 0.736 nan 8.190 nan 0.000 0.478 74 V N 5.370 125.209 119.914 -0.126 0.000 3.125 74 V HA 0.247 4.367 4.120 -0.000 0.000 0.249 74 V C 0.882 176.752 176.094 -0.372 0.000 1.113 74 V CA 0.898 63.098 62.300 -0.168 0.000 1.106 74 V CB -0.054 31.689 31.823 -0.132 0.000 0.768 74 V HN 0.825 nan 8.190 nan 0.000 0.468 75 R N 0.177 120.430 120.500 -0.412 0.000 2.643 75 R HA 0.603 4.943 4.340 -0.000 0.000 0.269 75 R C -1.346 174.739 176.300 -0.359 0.000 1.037 75 R CA -0.507 55.147 56.100 -0.744 0.000 0.894 75 R CB 2.214 32.092 30.300 -0.703 0.000 1.238 75 R HN 0.399 nan 8.270 nan 0.000 0.459 76 Q N 1.078 120.734 119.800 -0.241 0.000 2.418 76 Q HA 0.457 4.797 4.340 -0.000 0.000 0.282 76 Q C -0.311 175.784 176.000 0.158 0.000 1.044 76 Q CA -1.094 54.705 55.803 -0.006 0.000 0.813 76 Q CB 2.288 31.026 28.738 -0.000 0.000 1.428 76 Q HN 0.434 nan 8.270 nan 0.000 0.402 77 R N 0.192 120.758 120.500 0.110 0.000 2.153 77 R HA 0.037 4.377 4.340 -0.000 0.000 0.218 77 R C 0.163 176.523 176.300 0.100 0.000 1.072 77 R CA 0.580 56.751 56.100 0.118 0.000 0.990 77 R CB 0.056 30.398 30.300 0.070 0.000 0.889 77 R HN 0.424 nan 8.270 nan 0.000 0.452 78 K N 1.947 122.395 120.400 0.080 0.000 2.350 78 K HA 0.119 4.439 4.320 -0.000 0.000 0.279 78 K C -2.449 174.200 176.600 0.082 0.000 1.027 78 K CA -2.107 54.218 56.287 0.062 0.000 0.969 78 K CB 0.701 33.226 32.500 0.042 0.000 0.954 78 K HN -0.240 nan 8.250 nan 0.000 0.474 79 P HA 0.058 nan 4.420 nan 0.000 0.269 79 P C -0.767 176.569 177.300 0.061 0.000 1.217 79 P CA 0.063 63.196 63.100 0.054 0.000 0.783 79 P CB 0.311 32.027 31.700 0.027 0.000 0.898 80 I N -2.301 118.307 120.570 0.063 0.000 2.865 80 I HA 0.647 4.817 4.170 -0.000 0.000 0.302 80 I C -0.790 175.351 176.117 0.040 0.000 1.140 80 I CA -1.500 59.837 61.300 0.061 0.000 1.021 80 I CB 2.907 40.962 38.000 0.092 0.000 1.233 80 I HN 0.105 nan 8.210 nan 0.000 0.427 81 R N 4.249 124.768 120.500 0.032 0.000 2.338 81 R HA 0.558 4.898 4.340 -0.000 0.000 0.317 81 R C -0.802 175.511 176.300 0.021 0.000 0.968 81 R CA -0.605 55.508 56.100 0.021 0.000 0.849 81 R CB 1.318 31.628 30.300 0.017 0.000 1.128 81 R HN 0.769 nan 8.270 nan 0.000 0.448 82 R N 4.207 124.717 120.500 0.016 0.000 2.532 82 R HA 0.225 4.565 4.340 -0.000 0.000 0.272 82 R C -1.710 174.595 176.300 0.009 0.000 1.032 82 R CA -1.992 54.117 56.100 0.014 0.000 1.089 82 R CB 0.951 31.259 30.300 0.012 0.000 1.098 82 R HN 0.493 nan 8.270 nan 0.000 0.526 83 P HA -0.260 nan 4.420 nan 0.000 0.219 83 P C 0.448 177.750 177.300 0.004 0.000 1.153 83 P CA 1.530 64.634 63.100 0.005 0.000 0.865 83 P CB 0.077 31.780 31.700 0.004 0.000 0.788 84 D N -2.014 118.387 120.400 0.002 0.000 2.336 84 D HA 0.023 4.663 4.640 -0.000 0.000 0.229 84 D C 1.438 177.738 176.300 -0.000 0.000 1.061 84 D CA 0.794 54.794 54.000 0.000 0.000 0.875 84 D CB -0.736 40.064 40.800 -0.001 0.000 0.904 84 D HN 0.290 nan 8.370 nan 0.000 0.525 85 G N -0.116 108.685 108.800 0.001 0.000 2.241 85 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.244 85 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.244 85 G C 0.569 175.468 174.900 -0.001 0.000 0.998 85 G CA 0.392 45.493 45.100 0.001 0.000 0.621 85 G HN 0.487 nan 8.290 nan 0.000 0.519 86 T N 3.043 117.595 114.554 -0.003 0.000 2.900 86 T HA 0.520 4.870 4.350 -0.000 0.000 0.307 86 T C 0.652 175.348 174.700 -0.007 0.000 1.065 86 T CA 0.016 62.111 62.100 -0.008 0.000 1.105 86 T CB 0.958 69.818 68.868 -0.013 0.000 0.979 86 T HN 0.331 nan 8.240 nan 0.000 0.544 87 R N 1.084 121.577 120.500 -0.012 0.000 2.598 87 R HA 0.714 5.054 4.340 -0.000 0.000 0.279 87 R C -0.986 175.296 176.300 -0.029 0.000 0.984 87 R CA -0.744 55.350 56.100 -0.010 0.000 0.999 87 R CB 1.381 31.677 30.300 -0.006 0.000 1.114 87 R HN 0.389 nan 8.270 nan 0.000 0.493 88 V N 2.431 122.330 119.914 -0.025 0.000 2.623 88 V HA 0.429 4.549 4.120 -0.000 0.000 0.304 88 V C -0.481 175.565 176.094 -0.080 0.000 1.054 88 V CA -0.885 61.362 62.300 -0.088 0.000 0.882 88 V CB 2.144 33.919 31.823 -0.080 0.000 1.002 88 V HN 0.755 nan 8.190 nan 0.000 0.424 89 K N 3.214 123.500 120.400 -0.189 0.000 2.477 89 K HA 0.807 5.127 4.320 -0.000 0.000 0.255 89 K C -1.669 174.769 176.600 -0.269 0.000 0.952 89 K CA -0.726 55.516 56.287 -0.075 0.000 0.826 89 K CB 2.443 34.942 32.500 -0.002 0.000 1.331 89 K HN 0.272 nan 8.250 nan 0.000 0.437 90 F N 0.545 120.497 119.950 0.004 0.000 2.518 90 F HA 0.269 4.796 4.527 -0.000 0.000 0.338 90 F C 1.805 177.607 175.800 0.003 0.000 1.065 90 F CA -0.947 57.056 58.000 0.004 0.000 1.012 90 F CB 1.080 40.083 39.000 0.005 0.000 1.297 90 F HN 0.758 nan 8.300 nan 0.000 0.489 91 E N 0.404 120.724 120.200 0.200 0.000 2.208 91 E HA -0.105 4.245 4.350 -0.000 0.000 0.193 91 E C -0.393 176.267 176.600 0.099 0.000 0.988 91 E CA 1.031 57.496 56.400 0.108 0.000 0.828 91 E CB -0.105 29.643 29.700 0.080 0.000 0.763 91 E HN 0.776 nan 8.360 nan 0.000 0.478 92 D N -1.252 119.221 120.400 0.122 0.000 2.752 92 D HA 0.157 4.797 4.640 -0.000 0.000 0.313 92 D C -0.740 175.584 176.300 0.041 0.000 1.225 92 D CA -0.733 53.306 54.000 0.065 0.000 0.976 92 D CB 0.010 40.833 40.800 0.039 0.000 1.443 92 D HN -0.204 nan 8.370 nan 0.000 0.515 93 N N -0.652 118.050 118.700 0.003 0.000 2.372 93 N HA 0.674 5.414 4.740 -0.000 0.000 0.291 93 N C -1.002 174.476 175.510 -0.053 0.000 1.024 93 N CA -0.394 52.637 53.050 -0.032 0.000 0.873 93 N CB 1.817 40.291 38.487 -0.021 0.000 1.206 93 N HN 0.650 nan 8.380 nan 0.000 0.486 94 A N 0.704 123.468 122.820 -0.093 0.000 2.572 94 A HA 0.890 5.210 4.320 -0.000 0.000 0.295 94 A C -1.383 176.142 177.584 -0.099 0.000 1.072 94 A CA -0.629 51.357 52.037 -0.085 0.000 0.691 94 A CB 1.651 20.602 19.000 -0.081 0.000 1.291 94 A HN 0.668 nan 8.150 nan 0.000 0.404 95 A N 0.183 122.954 122.820 -0.081 0.000 2.527 95 A HA 0.812 5.132 4.320 -0.000 0.000 0.293 95 A C -1.339 176.196 177.584 -0.082 0.000 1.117 95 A CA -0.555 51.430 52.037 -0.088 0.000 0.723 95 A CB 1.562 20.512 19.000 -0.082 0.000 1.313 95 A HN 1.521 nan 8.150 nan 0.000 0.411 96 V N 2.071 121.926 119.914 -0.097 0.000 2.444 96 V HA 0.312 4.432 4.120 -0.000 0.000 0.294 96 V C -0.081 175.951 176.094 -0.105 0.000 1.022 96 V CA -0.318 61.929 62.300 -0.089 0.000 0.850 96 V CB 1.338 33.111 31.823 -0.083 0.000 0.992 96 V HN 0.745 nan 8.190 nan 0.000 0.426 97 I N 4.764 125.284 120.570 -0.082 0.000 2.752 97 I HA 0.091 4.261 4.170 -0.000 0.000 0.289 97 I C 0.109 176.169 176.117 -0.095 0.000 1.197 97 I CA 0.761 62.012 61.300 -0.082 0.000 1.432 97 I CB 0.531 38.496 38.000 -0.059 0.000 1.359 97 I HN 0.318 nan 8.210 nan 0.000 0.571 98 V N 5.690 125.535 119.914 -0.114 0.000 3.046 98 V HA 0.363 4.483 4.120 -0.000 0.000 0.316 98 V C -0.465 175.575 176.094 -0.090 0.000 1.104 98 V CA -0.494 61.733 62.300 -0.122 0.000 1.006 98 V CB 2.454 34.155 31.823 -0.204 0.000 1.058 98 V HN 0.950 nan 8.190 nan 0.000 0.440 99 D N 0.437 120.793 120.400 -0.073 0.000 2.595 99 D HA 0.273 4.913 4.640 -0.000 0.000 0.268 99 D C 0.820 177.091 176.300 -0.048 0.000 1.181 99 D CA -0.304 53.666 54.000 -0.050 0.000 1.085 99 D CB 0.473 41.253 40.800 -0.034 0.000 1.186 99 D HN 0.489 nan 8.370 nan 0.000 0.621 100 E N -0.785 119.398 120.200 -0.030 0.000 2.130 100 E HA -0.169 4.181 4.350 -0.000 0.000 0.196 100 E C 1.049 177.637 176.600 -0.020 0.000 0.998 100 E CA 1.109 57.496 56.400 -0.021 0.000 0.806 100 E CB -0.231 29.464 29.700 -0.009 0.000 0.738 100 E HN 0.389 nan 8.360 nan 0.000 0.459 101 N N 0.509 119.199 118.700 -0.016 0.000 2.398 101 N HA -0.034 4.706 4.740 -0.000 0.000 0.188 101 N C -0.360 175.148 175.510 -0.003 0.000 1.122 101 N CA 0.385 53.433 53.050 -0.004 0.000 0.866 101 N CB 0.483 38.970 38.487 0.000 0.000 0.970 101 N HN 0.225 nan 8.380 nan 0.000 0.462 102 E N -0.075 120.105 120.200 -0.033 0.000 3.303 102 E HA -0.115 4.235 4.350 -0.000 0.000 0.302 102 E C -1.251 175.324 176.600 -0.042 0.000 0.902 102 E CA 0.378 56.743 56.400 -0.059 0.000 1.042 102 E CB -1.341 28.369 29.700 0.016 0.000 1.528 102 E HN 0.348 nan 8.360 nan 0.000 0.424 103 D N 1.874 122.255 120.400 -0.033 0.000 2.198 103 D HA 0.192 4.832 4.640 -0.000 0.000 0.245 103 D C -2.125 174.151 176.300 -0.040 0.000 1.079 103 D CA -1.630 52.357 54.000 -0.022 0.000 0.854 103 D CB 0.938 41.731 40.800 -0.011 0.000 1.148 103 D HN -0.088 nan 8.370 nan 0.000 0.456 104 P HA -0.063 nan 4.420 nan 0.000 0.260 104 P C 0.741 178.019 177.300 -0.036 0.000 1.172 104 P CA 0.014 63.086 63.100 -0.046 0.000 0.760 104 P CB 1.035 32.715 31.700 -0.034 0.000 0.773 105 R N 2.806 123.281 120.500 -0.042 0.000 2.152 105 R HA -0.037 4.303 4.340 -0.000 0.000 0.232 105 R C 1.123 177.407 176.300 -0.026 0.000 1.117 105 R CA 1.242 57.322 56.100 -0.033 0.000 0.981 105 R CB -0.270 30.009 30.300 -0.036 0.000 0.870 105 R HN 0.629 nan 8.270 nan 0.000 0.451 106 G N -1.699 107.085 108.800 -0.027 0.000 2.531 106 G HA2 0.218 4.178 3.960 -0.000 0.000 0.313 106 G HA3 0.218 4.178 3.960 -0.000 0.000 0.313 106 G C 0.142 175.032 174.900 -0.016 0.000 1.238 106 G CA -0.360 44.728 45.100 -0.020 0.000 0.994 106 G HN 0.107 nan 8.290 nan 0.000 0.493 107 T N -0.287 114.260 114.554 -0.012 0.000 3.034 107 T HA 0.213 4.563 4.350 -0.000 0.000 0.248 107 T C 0.421 175.117 174.700 -0.007 0.000 1.040 107 T CA 0.679 62.774 62.100 -0.008 0.000 1.107 107 T CB 0.086 68.950 68.868 -0.006 0.000 0.932 107 T HN 0.542 nan 8.240 nan 0.000 0.474 108 E N 0.739 120.934 120.200 -0.008 0.000 2.293 108 E HA 0.534 4.884 4.350 -0.000 0.000 0.270 108 E C -1.381 175.214 176.600 -0.008 0.000 0.879 108 E CA -0.576 55.821 56.400 -0.005 0.000 0.756 108 E CB 2.355 32.053 29.700 -0.003 0.000 1.208 108 E HN 0.116 nan 8.360 nan 0.000 0.428 109 L N 2.733 123.953 121.223 -0.005 0.000 2.272 109 L HA 0.405 4.745 4.340 -0.000 0.000 0.289 109 L C -0.184 176.684 176.870 -0.003 0.000 1.032 109 L CA -0.737 54.099 54.840 -0.008 0.000 0.810 109 L CB 0.815 42.870 42.059 -0.006 0.000 1.205 109 L HN 0.333 nan 8.230 nan 0.000 0.422 110 K N 2.928 123.325 120.400 -0.006 0.000 2.258 110 K HA 0.606 4.926 4.320 -0.000 0.000 0.284 110 K C 0.408 177.011 176.600 0.005 0.000 1.051 110 K CA -0.222 56.066 56.287 0.000 0.000 0.923 110 K CB 1.452 33.951 32.500 -0.002 0.000 1.046 110 K HN 0.820 nan 8.250 nan 0.000 0.474 111 G N 3.595 112.405 108.800 0.016 0.000 2.746 111 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.685 111 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.685 111 G C -2.710 172.214 174.900 0.041 0.000 1.350 111 G CA -1.174 43.944 45.100 0.031 0.000 0.837 111 G HN 0.449 nan 8.290 nan 0.000 0.564 112 P HA 0.595 nan 4.420 nan 0.000 0.273 112 P C 0.018 177.372 177.300 0.090 0.000 1.250 112 P CA -0.098 63.066 63.100 0.107 0.000 0.793 112 P CB 0.779 32.582 31.700 0.172 0.000 1.011 113 I N -0.947 119.687 120.570 0.107 0.000 2.802 113 I HA 0.393 4.563 4.170 -0.000 0.000 0.298 113 I C -0.079 176.113 176.117 0.125 0.000 1.176 113 I CA -1.387 59.939 61.300 0.043 0.000 1.025 113 I CB 2.260 40.274 38.000 0.023 0.000 1.243 113 I HN 0.323 nan 8.210 nan 0.000 0.424 114 A N 4.134 127.002 122.820 0.080 0.000 2.388 114 A HA 0.315 4.635 4.320 -0.000 0.000 0.257 114 A C 1.294 178.946 177.584 0.113 0.000 1.095 114 A CA -0.304 51.856 52.037 0.204 0.000 0.791 114 A CB 0.345 19.459 19.000 0.190 0.000 1.029 114 A HN 0.966 nan 8.150 nan 0.000 0.489 115 R N 1.205 121.771 120.500 0.109 0.000 2.105 115 R HA -0.184 4.156 4.340 -0.000 0.000 0.239 115 R C 0.828 177.153 176.300 0.042 0.000 1.135 115 R CA 2.010 58.148 56.100 0.064 0.000 0.967 115 R CB -0.416 29.915 30.300 0.052 0.000 0.861 115 R HN 0.676 nan 8.270 nan 0.000 0.442 116 E N 0.951 121.179 120.200 0.047 0.000 2.209 116 E HA -0.110 4.240 4.350 -0.000 0.000 0.196 116 E C 1.896 178.495 176.600 -0.003 0.000 0.993 116 E CA 1.372 57.783 56.400 0.019 0.000 0.819 116 E CB -0.034 29.684 29.700 0.030 0.000 0.745 116 E HN 0.227 nan 8.360 nan 0.000 0.477 117 V N 0.456 120.387 119.914 0.028 0.000 2.759 117 V HA -0.223 3.897 4.120 -0.000 0.000 0.256 117 V C 2.134 178.241 176.094 0.021 0.000 1.080 117 V CA 1.431 63.764 62.300 0.054 0.000 1.101 117 V CB -0.811 31.077 31.823 0.108 0.000 0.698 117 V HN 0.337 nan 8.190 nan 0.000 0.477 118 A N -0.371 122.455 122.820 0.011 0.000 1.858 118 A HA -0.285 4.035 4.320 -0.000 0.000 0.216 118 A C 2.119 179.668 177.584 -0.059 0.000 1.190 118 A CA 1.698 53.735 52.037 -0.000 0.000 0.617 118 A CB -0.591 18.414 19.000 0.008 0.000 0.827 118 A HN 0.546 nan 8.150 nan 0.000 0.443 119 Q N -1.272 118.483 119.800 -0.075 0.000 2.585 119 Q HA -0.109 4.231 4.340 -0.000 0.000 0.219 119 Q C 1.810 177.689 176.000 -0.203 0.000 0.984 119 Q CA 0.846 56.586 55.803 -0.105 0.000 0.915 119 Q CB -0.048 28.642 28.738 -0.079 0.000 0.967 119 Q HN 0.595 nan 8.270 nan 0.000 0.530 120 R N -1.726 118.569 120.500 -0.342 0.000 2.428 120 R HA 0.157 4.497 4.340 -0.000 0.000 0.193 120 R C -0.323 175.499 176.300 -0.797 0.000 0.852 120 R CA 0.110 55.783 56.100 -0.713 0.000 1.055 120 R CB 0.899 30.483 30.300 -1.193 0.000 1.343 120 R HN 0.016 nan 8.270 nan 0.000 0.655 121 F N 0.294 120.233 119.950 -0.019 0.000 2.453 121 F HA 0.341 4.867 4.527 -0.000 0.000 0.358 121 F C 1.249 177.039 175.800 -0.017 0.000 1.129 121 F CA -0.859 57.127 58.000 -0.023 0.000 1.200 121 F CB 1.453 40.434 39.000 -0.031 0.000 1.431 121 F HN 0.095 nan 8.300 nan 0.000 0.503 122 G N 1.260 110.114 108.800 0.091 0.000 2.545 122 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.217 122 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.217 122 G C 1.857 176.796 174.900 0.064 0.000 1.218 122 G CA 1.365 46.498 45.100 0.055 0.000 0.787 122 G HN 0.573 nan 8.290 nan 0.000 0.571 123 S N 0.091 115.830 115.700 0.065 0.000 2.420 123 S HA -0.126 4.344 4.470 -0.000 0.000 0.237 123 S C 2.243 176.869 174.600 0.043 0.000 1.023 123 S CA 1.671 59.898 58.200 0.045 0.000 0.991 123 S CB -0.462 62.759 63.200 0.035 0.000 0.792 123 S HN 0.146 nan 8.310 nan 0.000 0.488 124 V N 2.140 122.096 119.914 0.071 0.000 2.379 124 V HA -0.012 4.108 4.120 -0.000 0.000 0.245 124 V C 3.128 179.252 176.094 0.050 0.000 1.044 124 V CA 1.460 63.790 62.300 0.050 0.000 1.036 124 V CB -1.449 30.414 31.823 0.067 0.000 0.664 124 V HN 0.670 nan 8.190 nan 0.000 0.453 125 A N 0.917 123.778 122.820 0.069 0.000 1.877 125 A HA -0.180 4.140 4.320 -0.000 0.000 0.216 125 A C 2.361 179.965 177.584 0.033 0.000 1.186 125 A CA 1.996 54.063 52.037 0.050 0.000 0.620 125 A CB -0.866 18.163 19.000 0.048 0.000 0.822 125 A HN 0.682 nan 8.150 nan 0.000 0.443 126 S N -0.744 114.974 115.700 0.030 0.000 2.723 126 S HA 0.350 4.820 4.470 -0.000 0.000 0.231 126 S C 1.024 175.634 174.600 0.017 0.000 0.967 126 S CA 0.801 59.014 58.200 0.021 0.000 0.958 126 S CB -0.235 62.977 63.200 0.019 0.000 0.778 126 S HN 0.978 nan 8.310 nan 0.000 0.537 127 A N -0.192 122.638 122.820 0.018 0.000 2.508 127 A HA 0.790 5.110 4.320 -0.000 0.000 0.250 127 A C 0.867 178.458 177.584 0.011 0.000 1.208 127 A CA 0.129 52.173 52.037 0.011 0.000 0.960 127 A CB -0.015 18.989 19.000 0.007 0.000 1.099 127 A HN 0.728 nan 8.150 nan 0.000 0.542 128 A N -0.170 122.660 122.820 0.017 0.000 2.388 128 A HA 0.522 4.842 4.320 -0.000 0.000 0.257 128 A C 1.192 178.787 177.584 0.018 0.000 1.095 128 A CA 0.557 52.605 52.037 0.019 0.000 0.791 128 A CB 0.179 19.195 19.000 0.026 0.000 1.029 128 A HN 0.231 nan 8.150 nan 0.000 0.489 129 T N 1.790 116.356 114.554 0.019 0.000 2.814 129 T HA 0.142 4.492 4.350 -0.000 0.000 0.254 129 T C 0.618 175.332 174.700 0.024 0.000 1.037 129 T CA 1.128 63.239 62.100 0.018 0.000 1.143 129 T CB -0.170 68.709 68.868 0.017 0.000 0.866 129 T HN 0.639 nan 8.240 nan 0.000 0.431 130 M N 0.940 120.559 119.600 0.032 0.000 2.393 130 M HA 0.527 5.007 4.480 -0.000 0.000 0.316 130 M C -1.370 174.961 176.300 0.052 0.000 1.087 130 M CA -0.401 54.923 55.300 0.039 0.000 0.937 130 M CB 2.845 35.471 32.600 0.045 0.000 1.668 130 M HN 0.006 nan 8.290 nan 0.000 0.438 131 I N 3.198 123.799 120.570 0.052 0.000 2.448 131 I HA 0.417 4.587 4.170 -0.000 0.000 0.281 131 I C -0.486 175.671 176.117 0.067 0.000 1.027 131 I CA -0.764 60.574 61.300 0.064 0.000 1.111 131 I CB 1.585 39.613 38.000 0.048 0.000 1.236 131 I HN 0.427 nan 8.210 nan 0.000 0.452 132 V N 0.000 119.974 119.914 0.100 0.000 2.409 132 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 132 V CA 0.000 62.346 62.300 0.077 0.000 1.235 132 V CB 0.000 31.865 31.823 0.070 0.000 1.184 132 V HN 0.000 nan 8.190 nan 0.000 0.556