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 3cce_1_K 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 0.000 176.282 176.300 -0.030 0.000 1.140 1 M CA 0.000 55.298 55.300 -0.003 0.000 0.988 1 M CB 0.000 32.601 32.600 0.001 0.000 1.302 2 E N 1.542 121.701 120.200 -0.068 0.000 2.415 2 E HA 0.420 4.770 4.350 0.000 0.000 0.263 2 E C -0.094 176.470 176.600 -0.059 0.000 0.995 2 E CA -0.002 56.358 56.400 -0.067 0.000 0.915 2 E CB 1.007 30.651 29.700 -0.094 0.000 0.951 2 E HN 0.601 nan 8.360 nan 0.000 0.449 3 A N 4.845 127.644 122.820 -0.035 0.000 2.587 3 A HA -0.102 4.218 4.320 0.000 0.000 0.233 3 A C 1.017 178.584 177.584 -0.027 0.000 1.049 3 A CA 0.202 52.227 52.037 -0.021 0.000 0.754 3 A CB 0.242 19.234 19.000 -0.012 0.000 0.977 3 A HN 0.923 nan 8.150 nan 0.000 0.509 4 L N 2.080 123.296 121.223 -0.013 0.000 2.131 4 L HA 0.109 4.449 4.340 0.000 0.000 0.206 4 L C 1.934 178.805 176.870 0.001 0.000 1.087 4 L CA 1.314 56.150 54.840 -0.007 0.000 0.767 4 L CB -0.347 41.720 42.059 0.013 0.000 0.917 4 L HN 1.266 nan 8.230 nan 0.000 0.441 5 G N -0.010 108.793 108.800 0.005 0.000 2.132 5 G HA2 -0.109 3.851 3.960 0.000 0.000 0.228 5 G HA3 -0.109 3.851 3.960 0.000 0.000 0.228 5 G C 0.046 174.956 174.900 0.016 0.000 1.000 5 G CA 0.149 45.254 45.100 0.008 0.000 0.693 5 G HN 0.710 nan 8.290 nan 0.000 0.515 6 A N -0.827 122.006 122.820 0.021 0.000 2.582 6 A HA 0.623 4.943 4.320 0.000 0.000 0.297 6 A C -1.218 176.384 177.584 0.031 0.000 1.059 6 A CA -0.412 51.642 52.037 0.029 0.000 0.705 6 A CB 1.055 20.079 19.000 0.040 0.000 1.279 6 A HN 0.154 nan 8.150 nan 0.000 0.404 7 D N 0.966 121.384 120.400 0.030 0.000 2.277 7 D HA 0.496 5.136 4.640 0.000 0.000 0.249 7 D C -0.319 176.004 176.300 0.037 0.000 1.134 7 D CA 0.426 54.445 54.000 0.031 0.000 0.863 7 D CB 1.503 42.318 40.800 0.025 0.000 1.143 7 D HN 0.296 nan 8.370 nan 0.000 0.458 8 V N 2.338 122.276 119.914 0.039 0.000 2.459 8 V HA 0.404 4.524 4.120 0.000 0.000 0.295 8 V C 0.351 176.467 176.094 0.036 0.000 1.029 8 V CA -0.777 61.549 62.300 0.043 0.000 0.874 8 V CB 1.992 33.842 31.823 0.045 0.000 0.985 8 V HN 0.470 nan 8.190 nan 0.000 0.438 9 T N 4.153 118.728 114.554 0.035 0.000 2.910 9 T HA 0.251 4.601 4.350 0.000 0.000 0.323 9 T C 0.026 174.739 174.700 0.022 0.000 1.091 9 T CA -0.302 61.815 62.100 0.028 0.000 0.960 9 T CB 0.283 69.167 68.868 0.027 0.000 1.024 9 T HN 0.703 nan 8.240 nan 0.000 0.509 10 Q N 1.716 121.523 119.800 0.012 0.000 2.520 10 Q HA 0.135 4.475 4.340 0.000 0.000 0.320 10 Q C 1.435 177.433 176.000 -0.004 0.000 1.104 10 Q CA 0.358 56.157 55.803 -0.006 0.000 1.062 10 Q CB 0.094 28.810 28.738 -0.037 0.000 1.005 10 Q HN 0.836 nan 8.270 nan 0.000 0.390 11 G N 3.157 111.958 108.800 0.001 0.000 3.042 11 G HA2 0.181 4.141 3.960 0.000 0.000 0.212 11 G HA3 0.181 4.141 3.960 0.000 0.000 0.212 11 G C 0.053 174.951 174.900 -0.003 0.000 1.166 11 G CA -0.080 45.024 45.100 0.006 0.000 0.767 11 G HN 0.403 nan 8.290 nan 0.000 0.546 12 L N -0.383 120.829 121.223 -0.019 0.000 2.303 12 L HA 0.673 5.013 4.340 0.000 0.000 0.266 12 L C -0.346 176.505 176.870 -0.032 0.000 1.011 12 L CA -0.897 53.928 54.840 -0.025 0.000 0.818 12 L CB 2.120 44.157 42.059 -0.037 0.000 1.326 12 L HN -0.016 nan 8.230 nan 0.000 0.435 13 E N 0.188 120.376 120.200 -0.020 0.000 2.416 13 E HA 0.251 4.601 4.350 0.000 0.000 0.273 13 E C -1.390 175.192 176.600 -0.031 0.000 0.935 13 E CA -1.059 55.334 56.400 -0.012 0.000 0.784 13 E CB 2.999 32.728 29.700 0.049 0.000 1.301 13 E HN 0.341 nan 8.360 nan 0.000 0.454 14 K N 0.219 120.597 120.400 -0.038 0.000 2.472 14 K HA 0.099 4.419 4.320 0.000 0.000 0.280 14 K C 0.631 177.198 176.600 -0.055 0.000 1.028 14 K CA 1.416 57.676 56.287 -0.046 0.000 1.045 14 K CB -0.077 32.398 32.500 -0.042 0.000 0.902 14 K HN 0.746 nan 8.250 nan 0.000 0.478 15 G N 2.222 110.995 108.800 -0.044 0.000 2.195 15 G HA2 -0.233 3.727 3.960 0.000 0.000 0.224 15 G HA3 -0.233 3.727 3.960 0.000 0.000 0.224 15 G C -0.045 174.837 174.900 -0.031 0.000 0.990 15 G CA 0.088 45.162 45.100 -0.043 0.000 0.639 15 G HN 0.632 nan 8.290 nan 0.000 0.514 16 S N 0.512 116.196 115.700 -0.027 0.000 2.572 16 S HA 0.549 5.019 4.470 0.000 0.000 0.279 16 S C 0.503 175.090 174.600 -0.022 0.000 1.341 16 S CA -0.004 58.184 58.200 -0.020 0.000 1.043 16 S CB 0.826 64.015 63.200 -0.018 0.000 0.887 16 S HN 0.406 nan 8.310 nan 0.000 0.516 17 L N 4.655 125.868 121.223 -0.017 0.000 2.272 17 L HA 0.601 4.941 4.340 0.000 0.000 0.289 17 L C 0.046 176.904 176.870 -0.019 0.000 1.032 17 L CA -0.403 54.426 54.840 -0.018 0.000 0.810 17 L CB 0.518 42.569 42.059 -0.014 0.000 1.205 17 L HN 0.618 nan 8.230 nan 0.000 0.422 18 I N -1.191 119.364 120.570 -0.025 0.000 3.206 18 I HA 0.579 4.749 4.170 0.000 0.000 0.313 18 I C -0.226 175.873 176.117 -0.030 0.000 1.103 18 I CA -0.753 60.530 61.300 -0.028 0.000 0.985 18 I CB 2.245 40.222 38.000 -0.038 0.000 1.240 18 I HN 0.222 nan 8.210 nan 0.000 0.464 19 T N 1.753 116.287 114.554 -0.032 0.000 2.869 19 T HA 0.150 4.500 4.350 0.000 0.000 0.295 19 T C -0.418 174.258 174.700 -0.041 0.000 0.987 19 T CA -0.141 61.940 62.100 -0.031 0.000 1.109 19 T CB 0.608 69.460 68.868 -0.027 0.000 0.932 19 T HN 0.652 nan 8.240 nan 0.000 0.518 20 C N 4.922 124.200 119.300 -0.037 0.000 2.135 20 C HA 0.633 5.093 4.460 0.000 0.000 0.345 20 C C 1.159 176.125 174.990 -0.040 0.000 1.067 20 C CA -1.040 57.952 59.018 -0.043 0.000 1.517 20 C CB -2.313 25.404 27.740 -0.038 0.000 1.923 20 C HN 0.939 nan 8.230 nan 0.000 0.466 21 A N 5.690 128.481 122.820 -0.048 0.000 3.030 21 A HA 0.493 4.813 4.320 0.000 0.000 0.273 21 A C 0.144 177.705 177.584 -0.038 0.000 1.841 21 A CA 0.292 52.304 52.037 -0.041 0.000 1.479 21 A CB -0.524 18.447 19.000 -0.049 0.000 1.048 21 A HN 1.022 nan 8.150 nan 0.000 0.612 22 D N -0.890 119.491 120.400 -0.031 0.000 2.879 22 D HA 0.077 4.717 4.640 0.000 0.000 0.346 22 D C -0.687 175.600 176.300 -0.022 0.000 1.390 22 D CA -0.353 53.630 54.000 -0.028 0.000 0.838 22 D CB -0.180 40.599 40.800 -0.036 0.000 1.416 22 D HN 0.092 nan 8.370 nan 0.000 0.493 23 N N -1.360 117.328 118.700 -0.020 0.000 2.458 23 N HA 0.119 4.859 4.740 0.000 0.000 0.274 23 N C 0.599 176.098 175.510 -0.018 0.000 1.242 23 N CA 0.131 53.171 53.050 -0.017 0.000 0.904 23 N CB -0.020 38.459 38.487 -0.013 0.000 1.206 23 N HN 0.496 nan 8.380 nan 0.000 0.510 24 T N -4.598 109.943 114.554 -0.022 0.000 3.055 24 T HA 0.242 4.592 4.350 0.000 0.000 0.265 24 T C 1.476 176.164 174.700 -0.019 0.000 1.111 24 T CA 0.832 62.919 62.100 -0.022 0.000 1.118 24 T CB -0.209 68.642 68.868 -0.028 0.000 0.909 24 T HN 0.451 nan 8.240 nan 0.000 0.501 25 G N 0.832 109.621 108.800 -0.018 0.000 2.201 25 G HA2 0.066 4.026 3.960 0.000 0.000 0.212 25 G HA3 0.066 4.026 3.960 0.000 0.000 0.212 25 G C 0.184 175.074 174.900 -0.017 0.000 0.994 25 G CA -0.251 44.840 45.100 -0.016 0.000 0.644 25 G HN 1.112 nan 8.290 nan 0.000 0.508 26 A N 0.158 122.966 122.820 -0.020 0.000 2.274 26 A HA 0.829 5.149 4.320 0.000 0.000 0.309 26 A C 1.048 178.619 177.584 -0.022 0.000 1.226 26 A CA 0.268 52.292 52.037 -0.022 0.000 0.853 26 A CB 0.591 19.576 19.000 -0.026 0.000 1.146 26 A HN 0.368 nan 8.150 nan 0.000 0.518 27 R N 1.021 121.510 120.500 -0.019 0.000 2.103 27 R HA 0.152 4.492 4.340 0.000 0.000 0.212 27 R C 0.411 176.699 176.300 -0.020 0.000 1.107 27 R CA 0.625 56.715 56.100 -0.018 0.000 1.025 27 R CB 0.304 30.596 30.300 -0.014 0.000 0.929 27 R HN 0.823 nan 8.270 nan 0.000 0.456 28 E N 0.976 121.164 120.200 -0.020 0.000 2.222 28 E HA 0.373 4.723 4.350 0.000 0.000 0.267 28 E C -1.315 175.271 176.600 -0.024 0.000 0.884 28 E CA -0.409 55.978 56.400 -0.021 0.000 0.764 28 E CB 1.330 31.020 29.700 -0.017 0.000 1.169 28 E HN -0.003 nan 8.360 nan 0.000 0.413 29 L N 3.881 125.087 121.223 -0.028 0.000 2.346 29 L HA 0.495 4.835 4.340 0.000 0.000 0.276 29 L C -0.266 176.586 176.870 -0.029 0.000 1.006 29 L CA -0.886 53.936 54.840 -0.031 0.000 0.817 29 L CB 1.818 43.853 42.059 -0.040 0.000 1.272 29 L HN 0.437 nan 8.230 nan 0.000 0.421 30 K N 2.761 123.144 120.400 -0.027 0.000 2.293 30 K HA 0.419 4.739 4.320 0.000 0.000 0.267 30 K C -0.953 175.630 176.600 -0.028 0.000 1.010 30 K CA -0.615 55.656 56.287 -0.026 0.000 0.875 30 K CB 1.592 34.078 32.500 -0.023 0.000 1.106 30 K HN 0.363 nan 8.250 nan 0.000 0.450 31 V N 6.879 126.775 119.914 -0.031 0.000 2.540 31 V HA -0.012 4.108 4.120 0.000 0.000 0.297 31 V C 1.304 177.382 176.094 -0.027 0.000 1.024 31 V CA 0.510 62.791 62.300 -0.032 0.000 1.105 31 V CB 0.548 32.348 31.823 -0.037 0.000 0.938 31 V HN 0.839 nan 8.190 nan 0.000 0.482 32 I N 2.110 122.668 120.570 -0.020 0.000 3.565 32 I HA 0.155 4.325 4.170 0.000 0.000 0.287 32 I C 0.773 176.889 176.117 -0.003 0.000 1.193 32 I CA 0.620 61.913 61.300 -0.013 0.000 1.402 32 I CB 0.706 38.701 38.000 -0.008 0.000 1.284 32 I HN 0.627 nan 8.210 nan 0.000 0.454 33 S N -0.379 115.325 115.700 0.005 0.000 2.596 33 S HA 0.511 4.981 4.470 0.000 0.000 0.270 33 S C -0.887 173.731 174.600 0.030 0.000 1.155 33 S CA -0.497 57.718 58.200 0.026 0.000 0.827 33 S CB 3.039 66.267 63.200 0.048 0.000 1.130 33 S HN -0.185 nan 8.310 nan 0.000 0.467 34 V N 2.390 122.333 119.914 0.048 0.000 2.378 34 V HA 0.335 4.455 4.120 0.000 0.000 0.288 34 V C -0.232 175.951 176.094 0.150 0.000 1.016 34 V CA -0.634 61.701 62.300 0.059 0.000 0.840 34 V CB 0.906 32.691 31.823 -0.063 0.000 0.994 34 V HN 0.954 nan 8.190 nan 0.000 0.431 35 H N 3.905 123.014 119.070 0.065 0.000 3.094 35 H HA 0.318 4.874 4.556 0.000 0.000 0.320 35 H C 1.349 176.743 175.328 0.110 0.000 1.000 35 H CA 1.810 57.905 56.048 0.079 0.000 1.413 35 H CB 0.550 30.353 29.762 0.068 0.000 1.405 35 H HN 1.044 nan 8.280 nan 0.000 0.586 36 G N 3.292 111.878 108.800 -0.356 0.000 2.175 36 G HA2 -0.333 3.627 3.960 0.000 0.000 0.265 36 G HA3 -0.333 3.627 3.960 0.000 0.000 0.265 36 G C -0.097 174.803 174.900 0.001 0.000 0.979 36 G CA 0.583 45.559 45.100 -0.206 0.000 0.663 36 G HN 0.763 nan 8.290 nan 0.000 0.533 37 Y N 1.003 121.267 120.300 -0.061 0.000 2.334 37 Y HA 0.629 5.179 4.550 0.000 0.000 0.328 37 Y C 0.133 176.021 175.900 -0.021 0.000 1.130 37 Y CA -0.482 57.605 58.100 -0.022 0.000 1.163 37 Y CB 1.999 40.462 38.460 0.005 0.000 1.207 37 Y HN 0.323 nan 8.280 nan 0.000 0.471 38 S N 4.533 119.802 115.700 -0.717 0.000 2.776 38 S HA 0.602 5.072 4.470 0.000 0.000 0.284 38 S C -0.038 174.073 174.600 -0.816 0.000 1.160 38 S CA -0.112 57.783 58.200 -0.508 0.000 1.051 38 S CB 0.206 63.248 63.200 -0.264 0.000 1.037 38 S HN 1.141 nan 8.310 nan 0.000 0.485 39 G N 2.048 110.522 108.800 -0.544 0.000 2.873 39 G HA2 0.552 4.512 3.960 0.000 0.000 0.170 39 G HA3 0.552 4.512 3.960 0.000 0.000 0.170 39 G C -0.016 174.814 174.900 -0.116 0.000 1.608 39 G CA 0.081 45.020 45.100 -0.268 0.000 1.084 39 G HN 0.820 nan 8.290 nan 0.000 0.563 40 T N -1.515 113.034 114.554 -0.007 0.000 2.843 40 T HA 0.409 4.759 4.350 0.000 0.000 0.302 40 T C -0.827 173.887 174.700 0.024 0.000 1.232 40 T CA -0.676 61.420 62.100 -0.005 0.000 1.009 40 T CB 1.469 70.335 68.868 -0.004 0.000 1.254 40 T HN 0.505 nan 8.240 nan 0.000 0.504 41 K N 2.325 122.734 120.400 0.015 0.000 2.491 41 K HA -0.026 4.294 4.320 0.000 0.000 0.279 41 K C 0.320 176.942 176.600 0.036 0.000 1.026 41 K CA 0.699 57.001 56.287 0.025 0.000 1.070 41 K CB -0.025 32.484 32.500 0.015 0.000 0.887 41 K HN 0.674 nan 8.250 nan 0.000 0.481 42 N N 0.866 119.600 118.700 0.055 0.000 2.951 42 N HA -0.223 4.517 4.740 0.000 0.000 0.213 42 N C -0.227 175.341 175.510 0.097 0.000 0.877 42 N CA 1.201 54.294 53.050 0.071 0.000 1.042 42 N CB -0.961 37.549 38.487 0.037 0.000 1.005 42 N HN 0.755 nan 8.380 nan 0.000 0.604 43 R N 1.625 122.178 120.500 0.089 0.000 2.491 43 R HA 0.088 4.428 4.340 0.000 0.000 0.283 43 R C -0.578 175.863 176.300 0.235 0.000 1.072 43 R CA -0.097 56.062 56.100 0.098 0.000 1.048 43 R CB 0.315 30.677 30.300 0.104 0.000 0.983 43 R HN 0.067 nan 8.270 nan 0.000 0.450 44 H N 5.268 124.371 119.070 0.056 0.000 2.742 44 H HA 0.160 4.716 4.556 0.000 0.000 0.302 44 H C -1.894 173.461 175.328 0.046 0.000 1.069 44 H CA -2.422 53.651 56.048 0.041 0.000 1.446 44 H CB 0.593 30.363 29.762 0.014 0.000 1.462 44 H HN 0.476 nan 8.280 nan 0.000 0.499 45 P HA -0.010 nan 4.420 nan 0.000 0.262 45 P C -0.217 176.971 177.300 -0.185 0.000 1.199 45 P CA -0.041 63.095 63.100 0.061 0.000 0.763 45 P CB 0.587 32.365 31.700 0.131 0.000 0.790 46 K N 2.340 122.474 120.400 -0.445 0.000 2.098 46 K HA 0.804 5.124 4.320 0.000 0.000 0.258 46 K C -0.641 175.736 176.600 -0.372 0.000 0.973 46 K CA -1.110 54.986 56.287 -0.320 0.000 0.898 46 K CB 1.576 33.964 32.500 -0.188 0.000 1.057 46 K HN 0.346 nan 8.250 nan 0.000 0.447 47 A N 1.239 123.947 122.820 -0.186 0.000 2.414 47 A HA 0.787 5.107 4.320 0.000 0.000 0.306 47 A C -0.631 176.910 177.584 -0.071 0.000 1.054 47 A CA -0.477 51.483 52.037 -0.128 0.000 0.724 47 A CB 1.887 20.832 19.000 -0.092 0.000 1.267 47 A HN 0.881 nan 8.150 nan 0.000 0.418 48 G N -0.242 108.533 108.800 -0.042 0.000 2.733 48 G HA2 0.565 4.525 3.960 0.000 0.000 0.288 48 G HA3 0.565 4.525 3.960 0.000 0.000 0.288 48 G C -0.876 174.022 174.900 -0.003 0.000 1.373 48 G CA -0.856 44.235 45.100 -0.015 0.000 0.895 48 G HN 1.155 nan 8.290 nan 0.000 0.479 49 L N 0.542 121.766 121.223 0.002 0.000 2.540 49 L HA 0.391 4.731 4.340 0.000 0.000 0.276 49 L C 1.413 178.308 176.870 0.042 0.000 1.212 49 L CA 1.860 56.698 54.840 -0.003 0.000 0.893 49 L CB 0.483 42.540 42.059 -0.005 0.000 1.138 49 L HN 1.569 nan 8.230 nan 0.000 0.491 50 G N 2.333 111.176 108.800 0.072 0.000 2.175 50 G HA2 -0.221 3.739 3.960 0.000 0.000 0.244 50 G HA3 -0.221 3.739 3.960 0.000 0.000 0.244 50 G C -0.100 174.933 174.900 0.223 0.000 0.982 50 G CA 0.056 45.254 45.100 0.163 0.000 0.641 50 G HN 0.656 nan 8.290 nan 0.000 0.527 51 D N 0.235 120.717 120.400 0.136 0.000 2.229 51 D HA 0.483 5.123 4.640 0.000 0.000 0.249 51 D C 0.230 176.588 176.300 0.098 0.000 1.027 51 D CA -0.202 53.879 54.000 0.135 0.000 0.923 51 D CB 1.458 42.297 40.800 0.064 0.000 1.174 51 D HN 0.276 nan 8.370 nan 0.000 0.443 52 K N 2.203 122.680 120.400 0.128 0.000 2.234 52 K HA 0.439 4.759 4.320 0.000 0.000 0.277 52 K C -0.402 176.218 176.600 0.032 0.000 1.038 52 K CA -0.495 55.794 56.287 0.005 0.000 0.888 52 K CB 0.394 32.891 32.500 -0.005 0.000 1.091 52 K HN 0.478 nan 8.250 nan 0.000 0.467 53 I N 0.235 120.788 120.570 -0.027 0.000 2.740 53 I HA 0.460 4.630 4.170 0.000 0.000 0.303 53 I C -0.531 175.574 176.117 -0.020 0.000 1.044 53 I CA -0.793 60.503 61.300 -0.005 0.000 1.064 53 I CB 2.273 40.257 38.000 -0.027 0.000 1.249 53 I HN 0.316 nan 8.210 nan 0.000 0.433 54 T N 4.000 118.556 114.554 0.004 0.000 2.909 54 T HA 0.632 4.982 4.350 0.000 0.000 0.289 54 T C -0.151 174.539 174.700 -0.017 0.000 1.005 54 T CA -0.338 61.760 62.100 -0.004 0.000 1.084 54 T CB 1.731 70.609 68.868 0.018 0.000 0.975 54 T HN 0.469 nan 8.240 nan 0.000 0.509 55 V N 1.681 121.581 119.914 -0.024 0.000 3.147 55 V HA 0.677 4.797 4.120 0.000 0.000 0.306 55 V C -0.529 175.550 176.094 -0.024 0.000 1.209 55 V CA -1.107 61.177 62.300 -0.027 0.000 1.023 55 V CB 2.641 34.441 31.823 -0.038 0.000 1.059 55 V HN 1.039 nan 8.190 nan 0.000 0.435 56 S N 0.842 116.528 115.700 -0.023 0.000 2.503 56 S HA 0.744 5.214 4.470 0.000 0.000 0.301 56 S C -0.822 173.765 174.600 -0.022 0.000 1.087 56 S CA -0.739 57.449 58.200 -0.020 0.000 1.042 56 S CB 1.765 64.955 63.200 -0.017 0.000 1.043 56 S HN 0.543 nan 8.310 nan 0.000 0.489 57 V N 4.058 123.960 119.914 -0.021 0.000 2.356 57 V HA 0.153 4.273 4.120 0.000 0.000 0.258 57 V C 1.240 177.324 176.094 -0.018 0.000 1.065 57 V CA -0.063 62.224 62.300 -0.021 0.000 0.935 57 V CB -0.351 31.460 31.823 -0.020 0.000 1.061 57 V HN 1.135 nan 8.190 nan 0.000 0.484 58 T N 3.740 118.283 114.554 -0.018 0.000 2.732 58 T HA -0.006 4.344 4.350 0.000 0.000 0.261 58 T C 0.735 175.426 174.700 -0.014 0.000 1.040 58 T CA 1.203 63.293 62.100 -0.015 0.000 1.145 58 T CB 0.063 68.921 68.868 -0.016 0.000 0.866 58 T HN 0.519 nan 8.240 nan 0.000 0.427 59 K N 0.232 120.624 120.400 -0.014 0.000 2.371 59 K HA 0.610 4.930 4.320 0.000 0.000 0.251 59 K C -0.176 176.415 176.600 -0.014 0.000 0.934 59 K CA -0.609 55.671 56.287 -0.013 0.000 0.798 59 K CB 2.482 34.975 32.500 -0.012 0.000 1.204 59 K HN 0.367 nan 8.250 nan 0.000 0.427 60 G N 0.225 109.018 108.800 -0.012 0.000 2.351 60 G HA2 0.017 3.977 3.960 0.000 0.000 0.279 60 G HA3 0.017 3.977 3.960 0.000 0.000 0.279 60 G C -0.971 173.922 174.900 -0.011 0.000 1.297 60 G CA -0.803 44.290 45.100 -0.012 0.000 0.886 60 G HN 0.543 nan 8.290 nan 0.000 0.493 61 T N -0.216 114.331 114.554 -0.011 0.000 2.918 61 T HA 0.473 4.823 4.350 0.000 0.000 0.302 61 T C -1.296 173.398 174.700 -0.010 0.000 1.045 61 T CA -0.394 61.700 62.100 -0.010 0.000 1.114 61 T CB 1.589 70.451 68.868 -0.010 0.000 0.965 61 T HN 0.201 nan 8.240 nan 0.000 0.540 62 P HA -0.172 nan 4.420 nan 0.000 0.218 62 P C 1.616 178.911 177.300 -0.009 0.000 1.154 62 P CA 1.116 64.212 63.100 -0.008 0.000 0.872 62 P CB 0.111 31.807 31.700 -0.007 0.000 0.790 63 E N -1.668 118.527 120.200 -0.009 0.000 2.107 63 E HA -0.068 4.282 4.350 0.000 0.000 0.191 63 E C 1.893 178.486 176.600 -0.011 0.000 0.982 63 E CA 1.065 57.459 56.400 -0.009 0.000 0.809 63 E CB -0.489 29.206 29.700 -0.009 0.000 0.756 63 E HN 0.265 nan 8.360 nan 0.000 0.459 64 M N 0.048 119.640 119.600 -0.012 0.000 2.287 64 M HA 0.014 4.494 4.480 0.000 0.000 0.266 64 M C 1.154 177.445 176.300 -0.015 0.000 1.079 64 M CA 0.358 55.649 55.300 -0.015 0.000 1.146 64 M CB -0.546 32.044 32.600 -0.017 0.000 1.374 64 M HN -0.108 nan 8.290 nan 0.000 0.435 65 R N 0.972 121.464 120.500 -0.013 0.000 2.638 65 R HA -0.068 4.272 4.340 0.000 0.000 0.268 65 R C 0.564 176.857 176.300 -0.012 0.000 1.006 65 R CA 0.666 56.758 56.100 -0.013 0.000 1.088 65 R CB 0.352 30.645 30.300 -0.011 0.000 0.950 65 R HN 0.314 nan 8.270 nan 0.000 0.419 66 R N 0.013 120.505 120.500 -0.013 0.000 3.884 66 R HA -0.243 4.097 4.340 0.000 0.000 0.464 66 R C -0.367 175.926 176.300 -0.012 0.000 0.963 66 R CA 1.380 57.473 56.100 -0.012 0.000 1.408 66 R CB -0.980 29.315 30.300 -0.010 0.000 2.054 66 R HN 0.717 nan 8.270 nan 0.000 0.522 67 Q N 0.961 120.753 119.800 -0.014 0.000 2.373 67 Q HA 0.299 4.639 4.340 0.000 0.000 0.255 67 Q C -0.220 175.771 176.000 -0.016 0.000 0.980 67 Q CA 0.076 55.870 55.803 -0.014 0.000 0.882 67 Q CB 1.462 30.190 28.738 -0.016 0.000 1.249 67 Q HN -0.060 nan 8.270 nan 0.000 0.438 68 V N 5.264 125.169 119.914 -0.015 0.000 2.277 68 V HA 0.306 4.426 4.120 0.000 0.000 0.269 68 V C -0.210 175.873 176.094 -0.018 0.000 1.036 68 V CA -0.189 62.102 62.300 -0.015 0.000 0.821 68 V CB 0.005 31.823 31.823 -0.009 0.000 1.052 68 V HN 0.527 nan 8.190 nan 0.000 0.462 69 L N 3.148 124.356 121.223 -0.025 0.000 2.303 69 L HA 0.675 5.015 4.340 0.000 0.000 0.266 69 L C 0.141 176.985 176.870 -0.042 0.000 1.011 69 L CA -0.864 53.956 54.840 -0.034 0.000 0.818 69 L CB 2.026 44.062 42.059 -0.038 0.000 1.326 69 L HN 0.398 nan 8.230 nan 0.000 0.435 70 E N 0.339 120.506 120.200 -0.055 0.000 2.283 70 E HA 0.733 5.083 4.350 0.000 0.000 0.271 70 E C -0.798 175.740 176.600 -0.103 0.000 1.031 70 E CA -0.540 55.815 56.400 -0.075 0.000 0.868 70 E CB 1.965 31.611 29.700 -0.090 0.000 1.094 70 E HN 0.648 nan 8.360 nan 0.000 0.401 71 A N 1.346 124.090 122.820 -0.126 0.000 2.599 71 A HA 0.578 4.898 4.320 0.000 0.000 0.290 71 A C -1.502 175.953 177.584 -0.215 0.000 1.101 71 A CA -0.604 51.337 52.037 -0.160 0.000 0.674 71 A CB 1.498 20.428 19.000 -0.117 0.000 1.277 71 A HN 0.322 nan 8.150 nan 0.000 0.419 72 V N 0.809 120.558 119.914 -0.275 0.000 2.555 72 V HA 0.433 4.553 4.120 0.000 0.000 0.302 72 V C -0.230 175.751 176.094 -0.188 0.000 1.038 72 V CA -0.602 61.499 62.300 -0.332 0.000 0.887 72 V CB 1.797 33.210 31.823 -0.684 0.000 0.991 72 V HN 0.720 nan 8.190 nan 0.000 0.434 73 V N 6.057 125.903 119.914 -0.113 0.000 2.470 73 V HA 0.121 4.241 4.120 0.000 0.000 0.276 73 V C 0.867 176.904 176.094 -0.096 0.000 1.040 73 V CA 0.293 62.538 62.300 -0.092 0.000 1.008 73 V CB 1.075 32.861 31.823 -0.060 0.000 0.990 73 V HN 0.732 nan 8.190 nan 0.000 0.477 74 V N 5.127 124.953 119.914 -0.147 0.000 2.788 74 V HA 0.212 4.332 4.120 0.000 0.000 0.241 74 V C 0.923 176.782 176.094 -0.393 0.000 1.083 74 V CA 0.953 63.139 62.300 -0.190 0.000 1.103 74 V CB 0.057 31.782 31.823 -0.163 0.000 0.800 74 V HN 0.810 nan 8.190 nan 0.000 0.476 75 R N 0.665 120.891 120.500 -0.458 0.000 2.795 75 R HA 0.701 5.041 4.340 0.000 0.000 0.275 75 R C -1.161 174.911 176.300 -0.380 0.000 0.981 75 R CA -0.559 55.040 56.100 -0.834 0.000 0.917 75 R CB 2.047 31.873 30.300 -0.790 0.000 1.202 75 R HN 0.459 nan 8.270 nan 0.000 0.469 76 Q N 0.726 120.392 119.800 -0.224 0.000 2.353 76 Q HA 0.386 4.726 4.340 0.000 0.000 0.275 76 Q C -0.379 175.723 176.000 0.170 0.000 1.029 76 Q CA -0.986 54.823 55.803 0.009 0.000 0.848 76 Q CB 2.128 30.870 28.738 0.007 0.000 1.390 76 Q HN 0.475 nan 8.270 nan 0.000 0.401 77 R N 0.621 121.189 120.500 0.113 0.000 2.092 77 R HA -0.009 4.331 4.340 0.000 0.000 0.231 77 R C 0.235 176.593 176.300 0.096 0.000 1.119 77 R CA 0.932 57.101 56.100 0.115 0.000 0.970 77 R CB -0.051 30.291 30.300 0.069 0.000 0.864 77 R HN 0.450 nan 8.270 nan 0.000 0.440 78 K N 2.095 122.540 120.400 0.075 0.000 2.412 78 K HA 0.070 4.390 4.320 0.000 0.000 0.281 78 K C -2.452 174.193 176.600 0.076 0.000 1.027 78 K CA -1.816 54.506 56.287 0.058 0.000 0.989 78 K CB 0.611 33.136 32.500 0.041 0.000 0.935 78 K HN -0.215 nan 8.250 nan 0.000 0.475 79 P HA 0.051 nan 4.420 nan 0.000 0.268 79 P C -0.670 176.663 177.300 0.056 0.000 1.208 79 P CA 0.026 63.155 63.100 0.049 0.000 0.777 79 P CB 0.362 32.075 31.700 0.022 0.000 0.875 80 I N -1.470 119.137 120.570 0.060 0.000 3.002 80 I HA 0.691 4.861 4.170 0.000 0.000 0.310 80 I C -0.572 175.568 176.117 0.039 0.000 1.087 80 I CA -1.516 59.820 61.300 0.060 0.000 1.017 80 I CB 2.781 40.835 38.000 0.090 0.000 1.226 80 I HN 0.100 nan 8.210 nan 0.000 0.443 81 R N 3.277 123.797 120.500 0.034 0.000 2.387 81 R HA 0.538 4.878 4.340 0.000 0.000 0.314 81 R C -0.877 175.436 176.300 0.023 0.000 0.958 81 R CA -0.678 55.435 56.100 0.023 0.000 0.846 81 R CB 1.386 31.697 30.300 0.018 0.000 1.147 81 R HN 0.759 nan 8.270 nan 0.000 0.447 82 R N 4.220 124.730 120.500 0.017 0.000 2.500 82 R HA 0.214 4.554 4.340 0.000 0.000 0.277 82 R C -1.772 174.535 176.300 0.011 0.000 1.026 82 R CA -1.931 54.178 56.100 0.016 0.000 1.058 82 R CB 0.946 31.253 30.300 0.012 0.000 1.078 82 R HN 0.470 nan 8.270 nan 0.000 0.509 83 P HA -0.246 nan 4.420 nan 0.000 0.219 83 P C 0.407 177.710 177.300 0.005 0.000 1.153 83 P CA 1.546 64.650 63.100 0.008 0.000 0.865 83 P CB 0.082 31.786 31.700 0.007 0.000 0.788 84 D N -2.013 118.389 120.400 0.004 0.000 2.324 84 D HA 0.046 4.686 4.640 0.000 0.000 0.235 84 D C 1.403 177.703 176.300 0.001 0.000 1.095 84 D CA 0.633 54.634 54.000 0.002 0.000 0.871 84 D CB -1.069 39.731 40.800 -0.000 0.000 0.906 84 D HN 0.264 nan 8.370 nan 0.000 0.522 85 G N -0.170 108.631 108.800 0.003 0.000 2.212 85 G HA2 -0.299 3.661 3.960 0.000 0.000 0.266 85 G HA3 -0.299 3.661 3.960 0.000 0.000 0.266 85 G C 0.509 175.409 174.900 -0.000 0.000 0.978 85 G CA 0.614 45.715 45.100 0.002 0.000 0.632 85 G HN 0.494 nan 8.290 nan 0.000 0.537 86 T N 2.591 117.144 114.554 -0.003 0.000 2.919 86 T HA 0.517 4.867 4.350 0.000 0.000 0.302 86 T C 0.712 175.407 174.700 -0.008 0.000 1.031 86 T CA -0.171 61.924 62.100 -0.008 0.000 1.127 86 T CB 1.017 69.878 68.868 -0.012 0.000 0.952 86 T HN 0.278 nan 8.240 nan 0.000 0.540 87 R N 1.575 122.067 120.500 -0.013 0.000 2.457 87 R HA 0.661 5.001 4.340 0.000 0.000 0.284 87 R C -0.867 175.413 176.300 -0.034 0.000 1.024 87 R CA -0.636 55.456 56.100 -0.013 0.000 1.025 87 R CB 1.235 31.529 30.300 -0.010 0.000 1.063 87 R HN 0.381 nan 8.270 nan 0.000 0.493 88 V N 2.748 122.642 119.914 -0.035 0.000 2.686 88 V HA 0.438 4.558 4.120 0.000 0.000 0.306 88 V C -0.459 175.574 176.094 -0.101 0.000 1.065 88 V CA -0.882 61.358 62.300 -0.100 0.000 0.894 88 V CB 2.139 33.904 31.823 -0.097 0.000 1.004 88 V HN 0.767 nan 8.190 nan 0.000 0.424 89 K N 3.192 123.467 120.400 -0.207 0.000 2.508 89 K HA 0.792 5.112 4.320 0.000 0.000 0.260 89 K C -1.635 174.781 176.600 -0.306 0.000 0.949 89 K CA -0.740 55.481 56.287 -0.110 0.000 0.834 89 K CB 2.321 34.812 32.500 -0.014 0.000 1.365 89 K HN 0.264 nan 8.250 nan 0.000 0.437 90 F N 0.561 120.514 119.950 0.004 0.000 2.461 90 F HA 0.273 4.800 4.527 0.000 0.000 0.337 90 F C 1.798 177.600 175.800 0.002 0.000 1.079 90 F CA -0.831 57.172 58.000 0.004 0.000 1.032 90 F CB 0.931 39.933 39.000 0.004 0.000 1.327 90 F HN 0.770 nan 8.300 nan 0.000 0.491 91 E N 0.333 120.657 120.200 0.207 0.000 2.435 91 E HA -0.047 4.303 4.350 0.000 0.000 0.195 91 E C -0.698 175.961 176.600 0.099 0.000 1.029 91 E CA 0.700 57.166 56.400 0.109 0.000 0.865 91 E CB -0.130 29.619 29.700 0.082 0.000 0.833 91 E HN 0.775 nan 8.360 nan 0.000 0.510 92 D N -1.051 119.424 120.400 0.126 0.000 2.779 92 D HA 0.124 4.764 4.640 0.000 0.000 0.331 92 D C -0.908 175.412 176.300 0.034 0.000 1.331 92 D CA -0.727 53.311 54.000 0.063 0.000 0.866 92 D CB -0.193 40.627 40.800 0.035 0.000 1.409 92 D HN -0.177 nan 8.370 nan 0.000 0.486 93 N N -0.431 118.267 118.700 -0.005 0.000 2.417 93 N HA 0.664 5.404 4.740 0.000 0.000 0.274 93 N C -0.961 174.512 175.510 -0.062 0.000 0.987 93 N CA -0.419 52.606 53.050 -0.041 0.000 0.912 93 N CB 1.823 40.294 38.487 -0.026 0.000 1.177 93 N HN 0.653 nan 8.380 nan 0.000 0.490 94 A N 0.882 123.638 122.820 -0.107 0.000 2.498 94 A HA 0.922 5.242 4.320 0.000 0.000 0.298 94 A C -1.265 176.250 177.584 -0.115 0.000 1.075 94 A CA -0.684 51.294 52.037 -0.100 0.000 0.714 94 A CB 1.725 20.665 19.000 -0.100 0.000 1.299 94 A HN 0.677 nan 8.150 nan 0.000 0.407 95 A N 0.466 123.229 122.820 -0.095 0.000 2.539 95 A HA 0.746 5.066 4.320 0.000 0.000 0.296 95 A C -1.319 176.207 177.584 -0.097 0.000 1.073 95 A CA -0.482 51.493 52.037 -0.103 0.000 0.700 95 A CB 1.512 20.455 19.000 -0.095 0.000 1.296 95 A HN 1.406 nan 8.150 nan 0.000 0.405 96 V N 2.831 122.675 119.914 -0.115 0.000 2.417 96 V HA 0.338 4.458 4.120 0.000 0.000 0.291 96 V C 0.134 176.155 176.094 -0.122 0.000 1.024 96 V CA -0.358 61.878 62.300 -0.106 0.000 0.861 96 V CB 1.352 33.111 31.823 -0.107 0.000 0.985 96 V HN 0.762 nan 8.190 nan 0.000 0.436 97 I N 4.420 124.932 120.570 -0.095 0.000 2.813 97 I HA 0.219 4.389 4.170 0.000 0.000 0.287 97 I C -0.103 175.950 176.117 -0.108 0.000 1.196 97 I CA 0.422 61.666 61.300 -0.094 0.000 1.421 97 I CB 0.835 38.794 38.000 -0.067 0.000 1.365 97 I HN 0.279 nan 8.210 nan 0.000 0.591 98 V N 4.305 124.148 119.914 -0.118 0.000 2.971 98 V HA 0.227 4.347 4.120 0.000 0.000 0.309 98 V C -0.626 175.413 176.094 -0.092 0.000 1.130 98 V CA -0.725 61.501 62.300 -0.124 0.000 0.964 98 V CB 2.361 34.062 31.823 -0.204 0.000 1.029 98 V HN 0.917 nan 8.190 nan 0.000 0.427 99 D N 1.337 121.696 120.400 -0.069 0.000 2.478 99 D HA 0.133 4.773 4.640 0.000 0.000 0.274 99 D C 1.075 177.346 176.300 -0.048 0.000 1.234 99 D CA -0.187 53.783 54.000 -0.050 0.000 1.069 99 D CB 0.414 41.194 40.800 -0.033 0.000 1.113 99 D HN 0.608 nan 8.370 nan 0.000 0.571 100 E N -0.847 119.334 120.200 -0.033 0.000 2.118 100 E HA -0.222 4.128 4.350 0.000 0.000 0.195 100 E C 0.517 177.105 176.600 -0.020 0.000 0.992 100 E CA 0.955 57.339 56.400 -0.027 0.000 0.804 100 E CB -0.081 29.611 29.700 -0.014 0.000 0.741 100 E HN 0.342 nan 8.360 nan 0.000 0.458 101 N N 0.942 119.635 118.700 -0.012 0.000 2.313 101 N HA -0.006 4.734 4.740 0.000 0.000 0.207 101 N C -0.623 174.896 175.510 0.014 0.000 1.141 101 N CA 0.327 53.379 53.050 0.003 0.000 0.830 101 N CB 0.523 39.014 38.487 0.006 0.000 1.008 101 N HN 0.236 nan 8.380 nan 0.000 0.481 102 E N 0.109 120.306 120.200 -0.006 0.000 2.791 102 E HA -0.153 4.197 4.350 0.000 0.000 0.271 102 E C -1.120 175.478 176.600 -0.004 0.000 1.044 102 E CA 0.617 57.015 56.400 -0.003 0.000 0.814 102 E CB -0.773 29.000 29.700 0.122 0.000 1.400 102 E HN 0.376 nan 8.360 nan 0.000 0.423 103 D N 1.047 121.436 120.400 -0.018 0.000 2.168 103 D HA 0.190 4.830 4.640 0.000 0.000 0.246 103 D C -2.206 174.070 176.300 -0.040 0.000 1.050 103 D CA -1.624 52.367 54.000 -0.014 0.000 0.857 103 D CB 1.114 41.910 40.800 -0.006 0.000 1.169 103 D HN -0.085 nan 8.370 nan 0.000 0.453 104 P HA -0.017 nan 4.420 nan 0.000 0.262 104 P C 0.660 177.936 177.300 -0.041 0.000 1.182 104 P CA 0.006 63.075 63.100 -0.052 0.000 0.761 104 P CB 1.210 32.885 31.700 -0.041 0.000 0.795 105 R N 3.040 123.512 120.500 -0.048 0.000 2.092 105 R HA -0.030 4.310 4.340 0.000 0.000 0.231 105 R C 1.241 177.523 176.300 -0.029 0.000 1.119 105 R CA 1.324 57.402 56.100 -0.037 0.000 0.970 105 R CB -0.424 29.852 30.300 -0.041 0.000 0.864 105 R HN 0.631 nan 8.270 nan 0.000 0.440 106 G N -1.511 107.271 108.800 -0.031 0.000 2.547 106 G HA2 0.155 4.115 3.960 0.000 0.000 0.291 106 G HA3 0.155 4.115 3.960 0.000 0.000 0.291 106 G C 0.207 175.096 174.900 -0.019 0.000 1.211 106 G CA -0.366 44.719 45.100 -0.024 0.000 0.950 106 G HN 0.127 nan 8.290 nan 0.000 0.504 107 T N -0.162 114.383 114.554 -0.015 0.000 2.983 107 T HA 0.140 4.490 4.350 0.000 0.000 0.250 107 T C 0.618 175.312 174.700 -0.010 0.000 1.037 107 T CA 0.903 62.996 62.100 -0.011 0.000 1.142 107 T CB -0.028 68.835 68.868 -0.008 0.000 0.876 107 T HN 0.544 nan 8.240 nan 0.000 0.455 108 E N 0.705 120.899 120.200 -0.011 0.000 2.238 108 E HA 0.539 4.889 4.350 0.000 0.000 0.267 108 E C -1.209 175.384 176.600 -0.012 0.000 0.887 108 E CA -0.503 55.891 56.400 -0.009 0.000 0.769 108 E CB 2.152 31.849 29.700 -0.006 0.000 1.187 108 E HN 0.168 nan 8.360 nan 0.000 0.416 109 L N 2.462 123.679 121.223 -0.010 0.000 2.295 109 L HA 0.454 4.794 4.340 0.000 0.000 0.285 109 L C -0.123 176.742 176.870 -0.008 0.000 1.035 109 L CA -0.808 54.024 54.840 -0.014 0.000 0.806 109 L CB 1.043 43.094 42.059 -0.014 0.000 1.214 109 L HN 0.334 nan 8.230 nan 0.000 0.426 110 K N 1.960 122.353 120.400 -0.012 0.000 2.156 110 K HA 0.665 4.985 4.320 0.000 0.000 0.271 110 K C 0.289 176.889 176.600 -0.000 0.000 0.995 110 K CA -0.300 55.984 56.287 -0.005 0.000 0.890 110 K CB 1.761 34.257 32.500 -0.007 0.000 1.073 110 K HN 0.815 nan 8.250 nan 0.000 0.454 111 G N 3.107 111.915 108.800 0.013 0.000 2.829 111 G HA2 -0.185 3.775 3.960 0.000 0.000 0.628 111 G HA3 -0.185 3.775 3.960 0.000 0.000 0.628 111 G C -2.536 172.388 174.900 0.040 0.000 1.412 111 G CA -1.068 44.050 45.100 0.029 0.000 0.864 111 G HN 0.458 nan 8.290 nan 0.000 0.544 112 P HA 0.622 nan 4.420 nan 0.000 0.282 112 P C 0.129 177.481 177.300 0.088 0.000 1.286 112 P CA -0.130 63.037 63.100 0.112 0.000 0.777 112 P CB 0.731 32.545 31.700 0.189 0.000 1.184 113 I N -1.732 118.912 120.570 0.123 0.000 2.841 113 I HA 0.340 4.510 4.170 0.000 0.000 0.298 113 I C -0.394 175.817 176.117 0.158 0.000 1.304 113 I CA -1.346 59.986 61.300 0.053 0.000 1.019 113 I CB 2.190 40.206 38.000 0.026 0.000 1.282 113 I HN 0.303 nan 8.210 nan 0.000 0.432 114 A N 4.055 126.952 122.820 0.128 0.000 2.409 114 A HA 0.307 4.627 4.320 0.000 0.000 0.262 114 A C 1.293 178.954 177.584 0.129 0.000 1.113 114 A CA -0.271 51.908 52.037 0.237 0.000 0.790 114 A CB 0.246 19.384 19.000 0.230 0.000 1.046 114 A HN 0.956 nan 8.150 nan 0.000 0.496 115 R N 1.585 122.155 120.500 0.116 0.000 2.139 115 R HA -0.204 4.136 4.340 0.000 0.000 0.243 115 R C 0.751 177.086 176.300 0.059 0.000 1.145 115 R CA 2.087 58.231 56.100 0.073 0.000 0.976 115 R CB -0.337 29.997 30.300 0.057 0.000 0.866 115 R HN 0.692 nan 8.270 nan 0.000 0.449 116 E N 0.949 121.189 120.200 0.066 0.000 2.153 116 E HA -0.095 4.255 4.350 0.000 0.000 0.194 116 E C 2.014 178.639 176.600 0.041 0.000 0.988 116 E CA 1.395 57.822 56.400 0.046 0.000 0.811 116 E CB -0.027 29.705 29.700 0.053 0.000 0.746 116 E HN 0.179 nan 8.360 nan 0.000 0.466 117 V N 0.935 120.893 119.914 0.073 0.000 2.307 117 V HA -0.255 3.865 4.120 0.000 0.000 0.245 117 V C 2.255 178.422 176.094 0.121 0.000 1.045 117 V CA 1.667 64.041 62.300 0.123 0.000 1.024 117 V CB -0.938 30.961 31.823 0.127 0.000 0.651 117 V HN 0.349 nan 8.190 nan 0.000 0.449 118 A N -0.475 122.396 122.820 0.085 0.000 1.892 118 A HA -0.374 3.946 4.320 0.000 0.000 0.218 118 A C 2.290 179.893 177.584 0.031 0.000 1.188 118 A CA 2.520 54.599 52.037 0.069 0.000 0.631 118 A CB -0.713 18.318 19.000 0.052 0.000 0.822 118 A HN 0.603 nan 8.150 nan 0.000 0.447 119 Q N -0.714 119.087 119.800 0.002 0.000 2.061 119 Q HA -0.262 4.078 4.340 0.000 0.000 0.204 119 Q C 2.394 178.335 176.000 -0.098 0.000 0.984 119 Q CA 2.090 57.873 55.803 -0.033 0.000 0.846 119 Q CB -0.173 28.547 28.738 -0.030 0.000 0.902 119 Q HN 0.712 nan 8.270 nan 0.000 0.421 120 R N -1.030 119.363 120.500 -0.178 0.000 2.073 120 R HA -0.046 4.294 4.340 0.000 0.000 0.229 120 R C -0.081 175.846 176.300 -0.621 0.000 1.120 120 R CA 0.882 56.714 56.100 -0.446 0.000 0.967 120 R CB 0.131 30.054 30.300 -0.629 0.000 0.862 120 R HN 0.114 nan 8.270 nan 0.000 0.436 121 F N -0.182 119.765 119.950 -0.005 0.000 2.363 121 F HA 0.355 4.882 4.527 -0.000 0.000 0.366 121 F C 1.160 176.955 175.800 -0.009 0.000 1.083 121 F CA -0.716 57.277 58.000 -0.011 0.000 1.176 121 F CB 1.642 40.631 39.000 -0.019 0.000 1.432 121 F HN 0.073 nan 8.300 nan 0.000 0.482 122 G N 0.827 109.686 108.800 0.098 0.000 2.418 122 G HA2 -0.291 3.669 3.960 0.000 0.000 0.217 122 G HA3 -0.291 3.669 3.960 0.000 0.000 0.217 122 G C 1.786 176.727 174.900 0.068 0.000 1.158 122 G CA 1.195 46.333 45.100 0.063 0.000 0.771 122 G HN 0.576 nan 8.290 nan 0.000 0.545 123 S N 0.154 115.899 115.700 0.076 0.000 2.419 123 S HA -0.054 4.416 4.470 0.000 0.000 0.233 123 S C 2.223 176.851 174.600 0.046 0.000 1.016 123 S CA 1.317 59.548 58.200 0.051 0.000 0.974 123 S CB -0.248 62.978 63.200 0.043 0.000 0.786 123 S HN 0.116 nan 8.310 nan 0.000 0.492 124 V N 2.241 122.198 119.914 0.072 0.000 2.379 124 V HA -0.003 4.117 4.120 0.000 0.000 0.245 124 V C 3.135 179.256 176.094 0.045 0.000 1.044 124 V CA 1.414 63.740 62.300 0.044 0.000 1.036 124 V CB -1.458 30.395 31.823 0.050 0.000 0.664 124 V HN 0.643 nan 8.190 nan 0.000 0.453 125 A N 0.950 123.810 122.820 0.066 0.000 1.877 125 A HA -0.170 4.150 4.320 0.000 0.000 0.216 125 A C 2.104 179.709 177.584 0.034 0.000 1.186 125 A CA 1.892 53.959 52.037 0.051 0.000 0.620 125 A CB -0.786 18.246 19.000 0.053 0.000 0.822 125 A HN 0.688 nan 8.150 nan 0.000 0.443 126 S N -1.207 114.512 115.700 0.031 0.000 3.033 126 S HA 0.540 5.010 4.470 0.000 0.000 0.258 126 S C 0.551 175.161 174.600 0.017 0.000 1.207 126 S CA 0.439 58.652 58.200 0.022 0.000 1.248 126 S CB -0.106 63.106 63.200 0.020 0.000 0.932 126 S HN 1.217 nan 8.310 nan 0.000 0.472 127 A N -0.364 122.465 122.820 0.015 0.000 2.726 127 A HA 0.707 5.027 4.320 0.000 0.000 0.192 127 A C 0.695 178.284 177.584 0.009 0.000 1.412 127 A CA 0.180 52.222 52.037 0.009 0.000 1.073 127 A CB -0.317 18.685 19.000 0.003 0.000 1.331 127 A HN 0.918 nan 8.150 nan 0.000 0.537 128 A N 0.548 123.377 122.820 0.015 0.000 2.409 128 A HA 0.525 4.845 4.320 0.000 0.000 0.267 128 A C 1.113 178.708 177.584 0.019 0.000 1.127 128 A CA 0.741 52.788 52.037 0.017 0.000 0.795 128 A CB 0.019 19.035 19.000 0.025 0.000 1.061 128 A HN 0.236 nan 8.150 nan 0.000 0.502 129 T N 2.444 117.009 114.554 0.018 0.000 2.851 129 T HA 0.091 4.441 4.350 0.000 0.000 0.262 129 T C 0.633 175.348 174.700 0.024 0.000 1.043 129 T CA 1.300 63.410 62.100 0.018 0.000 1.140 129 T CB -0.202 68.675 68.868 0.015 0.000 0.872 129 T HN 0.657 nan 8.240 nan 0.000 0.446 130 M N 0.678 120.297 119.600 0.032 0.000 2.395 130 M HA 0.520 5.000 4.480 0.000 0.000 0.307 130 M C -1.420 174.913 176.300 0.055 0.000 1.091 130 M CA -0.404 54.921 55.300 0.041 0.000 0.919 130 M CB 3.070 35.699 32.600 0.047 0.000 1.662 130 M HN -0.049 nan 8.290 nan 0.000 0.440 131 I N 3.316 123.920 120.570 0.056 0.000 2.517 131 I HA 0.388 4.558 4.170 0.000 0.000 0.280 131 I C -0.657 175.502 176.117 0.070 0.000 1.061 131 I CA -0.665 60.677 61.300 0.069 0.000 1.091 131 I CB 1.400 39.431 38.000 0.053 0.000 1.205 131 I HN 0.401 nan 8.210 nan 0.000 0.459 132 V N 0.000 119.975 119.914 0.102 0.000 2.409 132 V HA 0.000 4.120 4.120 0.000 0.000 0.244 132 V CA 0.000 62.343 62.300 0.072 0.000 1.235 132 V CB 0.000 31.855 31.823 0.053 0.000 1.184 132 V HN 0.000 nan 8.190 nan 0.000 0.556