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 1ukk_1_B DATA FIRST_RESID 2 DATA SEQUENCE PVRKAKAVWE GGLRQGKGVX ELQSQAFQGP YSYPSRFEEG EGTNPEELIA DATA SEQUENCE AAHAGXFSXA LAASLEREGF PPKRVSTEAR VHLEVVDGKP TLTRIELLTE DATA SEQUENCE AEVPGISSEK FLEIAEAAKE GCPVSRALAG VKEVVLTARL V 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.301 177.300 0.001 0.000 1.155 2 P CA 0.000 63.100 63.100 0.001 0.000 0.800 2 P CB 0.000 31.700 31.700 0.000 0.000 0.726 3 V N 1.293 121.209 119.914 0.002 0.000 2.444 3 V HA 0.589 4.662 4.120 -0.079 0.000 0.294 3 V C -0.229 175.867 176.094 0.003 0.000 1.022 3 V CA -0.621 61.681 62.300 0.003 0.000 0.850 3 V CB 1.584 33.409 31.823 0.004 0.000 0.992 3 V HN 0.439 nan 8.190 nan 0.000 0.426 4 R N 3.666 124.167 120.500 0.002 0.000 2.532 4 R HA 0.701 4.994 4.340 -0.079 0.000 0.295 4 R C -0.683 175.621 176.300 0.006 0.000 0.968 4 R CA -0.698 55.404 56.100 0.003 0.000 0.916 4 R CB 1.911 32.210 30.300 -0.001 0.000 1.124 4 R HN 0.627 nan 8.270 nan 0.000 0.463 5 K N 0.642 121.048 120.400 0.010 0.000 2.385 5 K HA 0.838 5.111 4.320 -0.079 0.000 0.248 5 K C -0.930 175.683 176.600 0.022 0.000 0.955 5 K CA -0.789 55.508 56.287 0.016 0.000 0.816 5 K CB 2.706 35.217 32.500 0.018 0.000 1.250 5 K HN 0.696 nan 8.250 nan 0.000 0.434 6 A N 1.486 124.323 122.820 0.028 0.000 2.557 6 A HA 0.703 4.976 4.320 -0.079 0.000 0.292 6 A C -1.820 175.793 177.584 0.048 0.000 1.139 6 A CA -0.878 51.185 52.037 0.042 0.000 0.665 6 A CB 1.590 20.614 19.000 0.041 0.000 1.285 6 A HN 0.758 nan 8.150 nan 0.000 0.433 7 K N -0.751 119.688 120.400 0.065 0.000 2.536 7 K HA 0.878 5.151 4.320 -0.079 0.000 0.269 7 K C -0.958 175.699 176.600 0.094 0.000 0.965 7 K CA -0.375 55.955 56.287 0.071 0.000 0.860 7 K CB 2.317 34.856 32.500 0.065 0.000 1.423 7 K HN 1.781 nan 8.250 nan 0.000 0.438 8 A N 1.266 124.155 122.820 0.114 0.000 2.486 8 A HA 0.631 4.904 4.320 -0.079 0.000 0.300 8 A C -1.477 176.228 177.584 0.201 0.000 1.048 8 A CA -0.771 51.375 52.037 0.181 0.000 0.696 8 A CB 2.000 21.125 19.000 0.207 0.000 1.278 8 A HN 0.362 nan 8.150 nan 0.000 0.405 9 V N 2.553 122.601 119.914 0.224 0.000 2.540 9 V HA 0.557 4.630 4.120 -0.079 0.000 0.302 9 V C -0.803 175.436 176.094 0.240 0.000 1.035 9 V CA -0.542 61.868 62.300 0.184 0.000 0.873 9 V CB 1.732 33.612 31.823 0.096 0.000 0.992 9 V HN 0.867 nan 8.190 nan 0.000 0.428 10 W N 4.335 125.656 121.300 0.036 0.000 2.656 10 W HA 0.612 5.486 4.660 0.357 0.000 0.327 10 W C -0.883 175.621 176.519 -0.025 0.000 1.041 10 W CA -0.557 56.772 57.345 -0.027 0.000 1.229 10 W CB 2.026 31.484 29.460 -0.003 0.000 1.397 10 W HN 0.611 nan 8.180 nan 0.000 0.479 11 E N 2.799 122.700 120.200 -0.497 0.000 2.222 11 E HA 0.566 4.869 4.350 -0.079 0.000 0.267 11 E C 0.220 176.635 176.600 -0.307 0.000 0.884 11 E CA -0.288 55.957 56.400 -0.258 0.000 0.764 11 E CB 2.027 31.590 29.700 -0.228 0.000 1.169 11 E HN 0.743 nan 8.360 nan 0.000 0.413 12 G N 1.581 110.373 108.800 -0.013 0.000 2.725 12 G HA2 -0.119 3.794 3.960 -0.079 0.000 0.220 12 G HA3 -0.119 3.794 3.960 -0.079 0.000 0.220 12 G C 0.309 175.393 174.900 0.307 0.000 1.357 12 G CA -0.713 44.429 45.100 0.071 0.000 0.866 12 G HN 0.748 nan 8.290 nan 0.000 0.548 13 G N -1.622 107.318 108.800 0.233 0.000 2.553 13 G HA2 0.584 4.496 3.960 -0.079 0.000 0.278 13 G HA3 0.584 4.496 3.960 -0.079 0.000 0.278 13 G C 1.317 176.450 174.900 0.388 0.000 1.349 13 G CA 0.497 45.745 45.100 0.246 0.000 1.037 13 G HN 1.540 nan 8.290 nan 0.000 0.508 14 L N -0.613 120.736 121.223 0.211 0.000 2.007 14 L HA 0.118 4.411 4.340 -0.079 0.000 0.205 14 L C 2.909 179.939 176.870 0.267 0.000 1.073 14 L CA 1.745 56.710 54.840 0.207 0.000 0.744 14 L CB -0.504 41.582 42.059 0.045 0.000 0.898 14 L HN 0.532 nan 8.230 nan 0.000 0.435 15 R N -1.217 119.295 120.500 0.020 0.000 2.153 15 R HA 0.009 4.302 4.340 -0.079 0.000 0.218 15 R C 1.661 177.985 176.300 0.041 0.000 1.072 15 R CA 0.750 56.782 56.100 -0.113 0.000 0.990 15 R CB -0.024 30.084 30.300 -0.320 0.000 0.889 15 R HN 0.438 nan 8.270 nan 0.000 0.452 16 Q N -0.549 119.290 119.800 0.064 0.000 2.247 16 Q HA 0.192 4.485 4.340 -0.079 0.000 0.211 16 Q C 0.709 176.705 176.000 -0.007 0.000 0.861 16 Q CA 0.191 56.011 55.803 0.028 0.000 0.949 16 Q CB 1.215 29.954 28.738 0.001 0.000 1.115 16 Q HN 0.228 nan 8.270 nan 0.000 0.507 17 G N 1.609 110.444 108.800 0.057 0.000 2.588 17 G HA2 0.435 4.348 3.960 -0.079 0.000 0.281 17 G HA3 0.435 4.348 3.960 -0.079 0.000 0.281 17 G C -0.186 174.297 174.900 -0.695 0.000 1.236 17 G CA -0.271 44.686 45.100 -0.238 0.000 0.969 17 G HN 0.110 nan 8.290 nan 0.000 0.504 18 K N -1.597 118.009 120.400 -1.324 0.000 2.555 18 K HA 0.734 5.007 4.320 -0.079 0.000 0.279 18 K C -0.656 175.001 176.600 -1.571 0.000 0.986 18 K CA -0.829 54.617 56.287 -1.402 0.000 0.880 18 K CB 1.676 33.809 32.500 -0.612 0.000 1.474 18 K HN 0.934 nan 8.250 nan 0.000 0.433 19 G N 0.204 108.327 108.800 -1.129 0.000 2.766 19 G HA2 0.691 4.603 3.960 -0.079 0.000 0.288 19 G HA3 0.691 4.603 3.960 -0.079 0.000 0.288 19 G C -1.480 173.329 174.900 -0.151 0.000 1.408 19 G CA -0.720 44.028 45.100 -0.587 0.000 0.852 19 G HN 0.417 nan 8.290 nan 0.000 0.487 23 L N 2.621 123.991 121.223 0.245 0.000 2.375 23 L HA 0.263 4.555 4.340 -0.079 0.000 0.271 23 L C 1.678 178.603 176.870 0.091 0.000 1.107 23 L CA -0.096 54.829 54.840 0.141 0.000 0.806 23 L CB 1.089 43.219 42.059 0.120 0.000 1.146 23 L HN 0.731 nan 8.230 nan 0.000 0.447 24 Q N 0.982 120.816 119.800 0.057 0.000 2.123 24 Q HA -0.154 4.139 4.340 -0.079 0.000 0.199 24 Q C 1.856 177.878 176.000 0.037 0.000 0.966 24 Q CA 1.915 57.743 55.803 0.042 0.000 0.845 24 Q CB 0.266 29.022 28.738 0.030 0.000 0.907 24 Q HN 0.880 nan 8.270 nan 0.000 0.439 25 S N -0.768 114.951 115.700 0.031 0.000 2.478 25 S HA -0.024 4.399 4.470 -0.079 0.000 0.222 25 S C 0.734 175.351 174.600 0.029 0.000 1.008 25 S CA 0.031 58.244 58.200 0.023 0.000 0.928 25 S CB 0.105 63.311 63.200 0.010 0.000 0.781 25 S HN 0.502 nan 8.310 nan 0.000 0.518 26 Q N -0.795 119.032 119.800 0.045 0.000 2.615 26 Q HA 0.727 5.020 4.340 -0.079 0.000 0.298 26 Q C -1.219 174.838 176.000 0.095 0.000 1.023 26 Q CA -0.959 54.878 55.803 0.058 0.000 0.768 26 Q CB 1.357 30.124 28.738 0.048 0.000 1.500 26 Q HN 0.080 nan 8.270 nan 0.000 0.441 27 A N 1.061 123.939 122.820 0.097 0.000 3.117 27 A HA 0.348 4.621 4.320 -0.079 0.000 0.255 27 A C -0.973 176.698 177.584 0.144 0.000 1.583 27 A CA -0.368 51.726 52.037 0.096 0.000 1.234 27 A CB -1.046 17.989 19.000 0.058 0.000 1.076 27 A HN 0.492 nan 8.150 nan 0.000 0.653 28 F N 0.884 120.841 119.950 0.012 0.000 2.408 28 F HA 0.495 4.970 4.527 -0.086 0.000 0.344 28 F C -0.143 175.668 175.800 0.019 0.000 1.112 28 F CA -0.492 57.515 58.000 0.013 0.000 1.096 28 F CB 1.131 40.137 39.000 0.010 0.000 1.129 28 F HN 0.278 nan 8.300 nan 0.000 0.486 29 Q N 5.321 124.759 119.800 -0.603 0.000 2.333 29 Q HA 0.401 4.694 4.340 -0.079 0.000 0.268 29 Q C -0.475 174.933 176.000 -0.987 0.000 1.007 29 Q CA -0.655 54.788 55.803 -0.599 0.000 0.810 29 Q CB 1.877 30.456 28.738 -0.264 0.000 1.264 29 Q HN 0.980 nan 8.270 nan 0.000 0.452 30 G N 3.900 112.156 108.800 -0.908 0.000 2.522 30 G HA2 0.512 4.425 3.960 -0.079 0.000 0.318 30 G HA3 0.512 4.425 3.960 -0.079 0.000 0.318 30 G C -2.537 172.328 174.900 -0.059 0.000 1.192 30 G CA -1.118 43.671 45.100 -0.517 0.000 0.988 30 G HN 0.271 nan 8.290 nan 0.000 0.480 31 P HA 0.359 nan 4.420 nan 0.000 0.275 31 P C -1.275 176.161 177.300 0.227 0.000 1.228 31 P CA -0.244 62.905 63.100 0.082 0.000 0.786 31 P CB 0.944 32.636 31.700 -0.013 0.000 0.927 32 Y N -1.258 119.053 120.300 0.019 0.000 2.609 32 Y HA 0.714 5.109 4.550 -0.257 0.000 0.336 32 Y C -1.084 174.903 175.900 0.145 0.000 1.129 32 Y CA -1.239 56.912 58.100 0.085 0.000 1.040 32 Y CB 0.763 39.296 38.460 0.121 0.000 1.310 32 Y HN 0.615 nan 8.280 nan 0.000 0.460 33 S N 0.887 116.693 115.700 0.176 0.000 2.643 33 S HA 0.283 4.706 4.470 -0.079 0.000 0.270 33 S C -0.270 174.563 174.600 0.388 0.000 1.166 33 S CA -0.512 57.820 58.200 0.219 0.000 0.815 33 S CB 1.081 64.329 63.200 0.079 0.000 1.139 33 S HN 1.012 nan 8.310 nan 0.000 0.472 34 Y N 2.094 122.629 120.300 0.391 0.000 2.128 34 Y HA 0.096 4.572 4.550 -0.123 0.000 0.284 34 Y C -1.285 174.794 175.900 0.299 0.000 1.154 34 Y CA 2.335 60.678 58.100 0.405 0.000 1.149 34 Y CB -1.459 37.216 38.460 0.358 0.000 0.976 34 Y HN 0.513 nan 8.280 nan 0.000 0.505 35 P HA -0.193 nan 4.420 nan 0.000 0.215 35 P C 1.869 179.198 177.300 0.049 0.000 1.153 35 P CA 2.603 65.801 63.100 0.164 0.000 0.853 35 P CB -0.313 31.488 31.700 0.169 0.000 0.788 36 S N -1.164 114.569 115.700 0.055 0.000 2.461 36 S HA -0.070 4.353 4.470 -0.079 0.000 0.228 36 S C 2.125 176.684 174.600 -0.067 0.000 1.005 36 S CA 0.479 58.689 58.200 0.017 0.000 0.942 36 S CB -0.611 62.627 63.200 0.063 0.000 0.776 36 S HN 0.004 nan 8.310 nan 0.000 0.514 37 R N -0.704 119.691 120.500 -0.175 0.000 2.090 37 R HA 0.259 4.552 4.340 -0.079 0.000 0.219 37 R C 0.931 176.818 176.300 -0.689 0.000 1.100 37 R CA 1.028 56.838 56.100 -0.484 0.000 0.991 37 R CB -0.081 29.808 30.300 -0.685 0.000 0.893 37 R HN 0.500 nan 8.270 nan 0.000 0.443 38 F N -0.029 119.757 119.950 -0.274 0.000 2.720 38 F HA 0.362 4.767 4.527 -0.204 0.000 0.301 38 F C 0.693 176.371 175.800 -0.203 0.000 1.103 38 F CA -0.186 57.621 58.000 -0.321 0.000 1.291 38 F CB 0.578 39.172 39.000 -0.678 0.000 1.086 38 F HN -0.030 nan 8.300 nan 0.000 0.592 39 E N -0.452 119.732 120.200 -0.027 0.000 2.989 39 E HA 0.273 4.576 4.350 -0.079 0.000 0.182 39 E C 0.149 176.752 176.600 0.005 0.000 0.730 39 E CA -0.518 55.897 56.400 0.025 0.000 1.204 39 E CB 0.583 30.328 29.700 0.076 0.000 1.863 39 E HN -0.154 nan 8.360 nan 0.000 0.366 40 E N 0.419 120.632 120.200 0.021 0.000 2.887 40 E HA 0.230 4.533 4.350 -0.079 0.000 0.206 40 E C -0.142 176.470 176.600 0.020 0.000 0.983 40 E CA -0.138 56.269 56.400 0.011 0.000 1.141 40 E CB 1.021 30.727 29.700 0.010 0.000 1.061 40 E HN 0.468 nan 8.360 nan 0.000 0.468 41 G N 0.775 109.594 108.800 0.032 0.000 2.606 41 G HA2 0.104 4.017 3.960 -0.079 0.000 0.252 41 G HA3 0.104 4.017 3.960 -0.079 0.000 0.252 41 G C 0.138 175.057 174.900 0.030 0.000 1.206 41 G CA -0.376 44.748 45.100 0.039 0.000 0.861 41 G HN 0.001 nan 8.290 nan 0.000 0.561 42 E N -0.310 119.907 120.200 0.028 0.000 2.384 42 E HA 0.454 4.757 4.350 -0.079 0.000 0.266 42 E C 0.670 177.289 176.600 0.030 0.000 1.012 42 E CA 1.074 57.488 56.400 0.023 0.000 0.901 42 E CB 0.829 30.538 29.700 0.016 0.000 0.967 42 E HN 0.927 nan 8.360 nan 0.000 0.435 43 G N 1.176 109.997 108.800 0.035 0.000 2.353 43 G HA2 -0.053 3.860 3.960 -0.079 0.000 0.424 43 G HA3 -0.053 3.860 3.960 -0.079 0.000 0.424 43 G C -0.498 174.441 174.900 0.065 0.000 1.320 43 G CA -0.320 44.813 45.100 0.054 0.000 0.995 43 G HN 0.523 nan 8.290 nan 0.000 0.580 44 T N -0.911 113.701 114.554 0.096 0.000 2.855 44 T HA 0.811 5.114 4.350 -0.079 0.000 0.275 44 T C 0.023 174.772 174.700 0.081 0.000 1.022 44 T CA 0.579 62.730 62.100 0.085 0.000 0.977 44 T CB 1.161 70.104 68.868 0.125 0.000 1.559 44 T HN 1.869 nan 8.240 nan 0.000 0.600 45 N N -1.283 117.422 118.700 0.009 0.000 3.322 45 N HA 0.358 5.050 4.740 -0.079 0.000 0.233 45 N C -2.788 172.636 175.510 -0.143 0.000 1.399 45 N CA -1.148 51.856 53.050 -0.075 0.000 0.894 45 N CB 0.724 39.153 38.487 -0.098 0.000 1.440 45 N HN 0.126 nan 8.380 nan 0.000 0.503 46 P HA -0.123 nan 4.420 nan 0.000 0.216 46 P C 0.473 177.711 177.300 -0.103 0.000 1.150 46 P CA 1.405 64.404 63.100 -0.169 0.000 0.843 46 P CB 0.224 31.825 31.700 -0.165 0.000 0.787 47 E N -0.414 119.727 120.200 -0.098 0.000 2.150 47 E HA -0.161 4.142 4.350 -0.079 0.000 0.193 47 E C 1.918 178.491 176.600 -0.045 0.000 0.985 47 E CA 1.017 57.377 56.400 -0.065 0.000 0.814 47 E CB -0.634 29.021 29.700 -0.075 0.000 0.752 47 E HN 0.410 nan 8.360 nan 0.000 0.466 48 E N -0.093 120.078 120.200 -0.047 0.000 2.077 48 E HA -0.147 4.155 4.350 -0.079 0.000 0.193 48 E C 1.774 178.356 176.600 -0.030 0.000 0.989 48 E CA 0.606 56.989 56.400 -0.028 0.000 0.800 48 E CB -0.001 29.692 29.700 -0.012 0.000 0.746 48 E HN 0.148 nan 8.360 nan 0.000 0.452 49 L N 0.619 121.816 121.223 -0.043 0.000 2.056 49 L HA -0.143 4.150 4.340 -0.079 0.000 0.207 49 L C 2.343 179.188 176.870 -0.042 0.000 1.078 49 L CA 1.381 56.185 54.840 -0.059 0.000 0.749 49 L CB -0.793 41.226 42.059 -0.066 0.000 0.901 49 L HN 0.228 nan 8.230 nan 0.000 0.433 50 I N -0.054 120.496 120.570 -0.033 0.000 2.179 50 I HA -0.287 3.836 4.170 -0.079 0.000 0.242 50 I C 2.767 178.902 176.117 0.030 0.000 1.088 50 I CA 1.173 62.464 61.300 -0.015 0.000 1.357 50 I CB -0.439 37.547 38.000 -0.023 0.000 1.051 50 I HN 0.169 nan 8.210 nan 0.000 0.409 51 A N 0.902 123.739 122.820 0.029 0.000 1.892 51 A HA -0.292 3.981 4.320 -0.079 0.000 0.218 51 A C 2.550 180.163 177.584 0.049 0.000 1.188 51 A CA 2.405 54.472 52.037 0.050 0.000 0.631 51 A CB -1.071 17.940 19.000 0.017 0.000 0.822 51 A HN 0.462 nan 8.150 nan 0.000 0.447 52 A N -0.448 122.380 122.820 0.013 0.000 1.902 52 A HA 0.149 4.422 4.320 -0.079 0.000 0.217 52 A C 2.536 180.133 177.584 0.021 0.000 1.181 52 A CA 2.286 54.322 52.037 -0.001 0.000 0.623 52 A CB -1.078 17.896 19.000 -0.044 0.000 0.818 52 A HN 1.160 nan 8.150 nan 0.000 0.443 53 A N -1.362 121.473 122.820 0.025 0.000 1.877 53 A HA -0.218 4.055 4.320 -0.079 0.000 0.216 53 A C 2.097 179.755 177.584 0.124 0.000 1.186 53 A CA 1.833 53.895 52.037 0.042 0.000 0.620 53 A CB -0.982 18.025 19.000 0.011 0.000 0.822 53 A HN 0.790 nan 8.150 nan 0.000 0.443 54 H N -0.951 118.125 119.070 0.011 0.000 2.357 54 H HA 0.018 4.526 4.556 -0.079 0.000 0.301 54 H C 2.383 177.756 175.328 0.074 0.000 1.082 54 H CA 0.781 56.850 56.048 0.035 0.000 1.342 54 H CB 0.051 29.821 29.762 0.014 0.000 1.389 54 H HN 0.494 nan 8.280 nan 0.000 0.511 55 A N 1.009 123.893 122.820 0.108 0.000 1.908 55 A HA -0.034 4.239 4.320 -0.079 0.000 0.218 55 A C 1.744 179.387 177.584 0.099 0.000 1.181 55 A CA 1.179 53.252 52.037 0.060 0.000 0.627 55 A CB -1.057 17.964 19.000 0.034 0.000 0.818 55 A HN 0.492 nan 8.150 nan 0.000 0.445 62 L N 1.343 122.288 121.223 -0.464 0.000 2.017 62 L HA 0.146 4.439 4.340 -0.079 0.000 0.208 62 L C 2.527 179.292 176.870 -0.175 0.000 1.073 62 L CA 3.031 57.615 54.840 -0.426 0.000 0.745 62 L CB -0.821 40.840 42.059 -0.664 0.000 0.894 62 L HN 0.587 nan 8.230 nan 0.000 0.432 63 A N -0.381 122.360 122.820 -0.133 0.000 1.908 63 A HA -0.153 4.120 4.320 -0.079 0.000 0.218 63 A C 2.473 180.039 177.584 -0.031 0.000 1.181 63 A CA 2.101 54.111 52.037 -0.045 0.000 0.627 63 A CB -1.275 17.703 19.000 -0.037 0.000 0.818 63 A HN 0.605 nan 8.150 nan 0.000 0.445 64 A N -0.675 122.113 122.820 -0.052 0.000 1.883 64 A HA -0.111 4.162 4.320 -0.079 0.000 0.217 64 A C 2.467 180.039 177.584 -0.021 0.000 1.186 64 A CA 2.206 54.223 52.037 -0.033 0.000 0.624 64 A CB -1.006 17.971 19.000 -0.039 0.000 0.822 64 A HN 0.459 nan 8.150 nan 0.000 0.444 65 S N -0.291 115.386 115.700 -0.039 0.000 2.370 65 S HA -0.105 4.318 4.470 -0.079 0.000 0.226 65 S C 1.835 176.448 174.600 0.022 0.000 1.033 65 S CA 1.492 59.679 58.200 -0.022 0.000 1.011 65 S CB -0.454 62.710 63.200 -0.060 0.000 0.852 65 S HN 0.495 nan 8.310 nan 0.000 0.457 66 L N 1.015 122.262 121.223 0.039 0.000 2.056 66 L HA -0.117 4.176 4.340 -0.079 0.000 0.207 66 L C 2.685 179.638 176.870 0.139 0.000 1.078 66 L CA 1.430 56.346 54.840 0.127 0.000 0.749 66 L CB -0.475 41.668 42.059 0.140 0.000 0.901 66 L HN 0.373 nan 8.230 nan 0.000 0.433 67 E N 0.480 120.722 120.200 0.071 0.000 2.077 67 E HA -0.234 4.069 4.350 -0.079 0.000 0.193 67 E C 2.296 178.907 176.600 0.019 0.000 0.989 67 E CA 1.039 57.463 56.400 0.040 0.000 0.800 67 E CB 0.088 29.797 29.700 0.014 0.000 0.746 67 E HN 0.342 nan 8.360 nan 0.000 0.452 68 R N 0.129 120.642 120.500 0.022 0.000 2.193 68 R HA -0.086 4.207 4.340 -0.079 0.000 0.229 68 R C 1.522 177.834 176.300 0.021 0.000 1.110 68 R CA 0.982 57.089 56.100 0.012 0.000 0.988 68 R CB 0.020 30.327 30.300 0.011 0.000 0.871 68 R HN 0.171 nan 8.270 nan 0.000 0.458 69 E N -0.576 119.665 120.200 0.068 0.000 2.479 69 E HA 0.059 4.362 4.350 -0.079 0.000 0.193 69 E C 0.892 177.461 176.600 -0.052 0.000 1.049 69 E CA 0.478 56.947 56.400 0.115 0.000 0.870 69 E CB 0.894 30.760 29.700 0.277 0.000 0.944 69 E HN 0.496 nan 8.360 nan 0.000 0.492 70 G N 1.334 110.049 108.800 -0.142 0.000 2.136 70 G HA2 -0.270 3.642 3.960 -0.079 0.000 0.242 70 G HA3 -0.270 3.642 3.960 -0.079 0.000 0.242 70 G C 0.033 174.607 174.900 -0.543 0.000 0.989 70 G CA -0.039 44.847 45.100 -0.356 0.000 0.682 70 G HN 0.205 nan 8.290 nan 0.000 0.522 71 F N 1.508 121.466 119.950 0.014 0.000 2.542 71 F HA 0.352 4.832 4.527 -0.079 0.000 0.323 71 F C -1.796 174.015 175.800 0.018 0.000 1.411 71 F CA -2.430 55.582 58.000 0.019 0.000 1.124 71 F CB 1.334 40.356 39.000 0.036 0.000 1.331 71 F HN -0.078 nan 8.300 nan 0.000 0.560 72 P HA 0.029 nan 4.420 nan 0.000 0.262 72 P C -2.485 174.863 177.300 0.080 0.000 1.182 72 P CA -0.707 62.437 63.100 0.072 0.000 0.761 72 P CB 0.379 32.097 31.700 0.029 0.000 0.795 73 P HA 0.164 nan 4.420 nan 0.000 0.278 73 P C 0.784 178.100 177.300 0.026 0.000 1.238 73 P CA -0.429 62.700 63.100 0.049 0.000 0.794 73 P CB 1.459 33.188 31.700 0.048 0.000 0.955 74 K N 2.224 122.631 120.400 0.013 0.000 2.025 74 K HA -0.087 4.186 4.320 -0.079 0.000 0.207 74 K C 0.811 177.412 176.600 0.001 0.000 1.049 74 K CA 1.050 57.340 56.287 0.004 0.000 0.933 74 K CB 0.203 32.700 32.500 -0.004 0.000 0.714 74 K HN 0.403 nan 8.250 nan 0.000 0.438 75 R N -0.066 120.433 120.500 -0.002 0.000 2.535 75 R HA 0.265 4.558 4.340 -0.079 0.000 0.274 75 R C -2.070 174.235 176.300 0.009 0.000 1.090 75 R CA -0.599 55.502 56.100 0.001 0.000 0.930 75 R CB 2.163 32.460 30.300 -0.005 0.000 1.223 75 R HN -0.066 nan 8.270 nan 0.000 0.441 76 V N 3.202 123.128 119.914 0.020 0.000 2.376 76 V HA 0.393 4.466 4.120 -0.079 0.000 0.287 76 V C -0.569 175.553 176.094 0.046 0.000 1.015 76 V CA -0.611 61.716 62.300 0.044 0.000 0.834 76 V CB 1.717 33.561 31.823 0.035 0.000 1.001 76 V HN 0.770 nan 8.190 nan 0.000 0.428 77 S N 3.242 118.977 115.700 0.058 0.000 2.437 77 S HA 0.713 5.136 4.470 -0.079 0.000 0.305 77 S C -0.019 174.632 174.600 0.085 0.000 1.109 77 S CA -0.490 57.743 58.200 0.055 0.000 1.099 77 S CB 1.567 64.787 63.200 0.033 0.000 1.004 77 S HN 0.759 nan 8.310 nan 0.000 0.475 78 T N 2.433 117.036 114.554 0.081 0.000 2.881 78 T HA 0.358 4.661 4.350 -0.079 0.000 0.290 78 T C -0.807 173.918 174.700 0.041 0.000 1.000 78 T CA -0.656 61.499 62.100 0.092 0.000 0.978 78 T CB 1.667 70.636 68.868 0.168 0.000 0.997 78 T HN 0.646 nan 8.240 nan 0.000 0.443 79 E N 1.842 122.052 120.200 0.016 0.000 2.175 79 E HA 0.661 4.964 4.350 -0.079 0.000 0.278 79 E C -0.945 175.637 176.600 -0.029 0.000 0.969 79 E CA -0.805 55.594 56.400 -0.002 0.000 0.796 79 E CB 0.955 30.654 29.700 -0.001 0.000 1.104 79 E HN 0.735 nan 8.360 nan 0.000 0.395 80 A N 4.906 127.710 122.820 -0.027 0.000 2.330 80 A HA 0.616 4.889 4.320 -0.079 0.000 0.327 80 A C -0.716 176.865 177.584 -0.005 0.000 1.155 80 A CA -0.733 51.281 52.037 -0.038 0.000 0.803 80 A CB 0.955 19.936 19.000 -0.030 0.000 1.208 80 A HN 0.726 nan 8.150 nan 0.000 0.477 81 R N 1.594 122.104 120.500 0.017 0.000 2.388 81 R HA 0.499 4.792 4.340 -0.079 0.000 0.314 81 R C -1.511 174.857 176.300 0.114 0.000 0.959 81 R CA -0.524 55.594 56.100 0.030 0.000 0.851 81 R CB 2.065 32.393 30.300 0.047 0.000 1.168 81 R HN 0.440 nan 8.270 nan 0.000 0.472 82 V N 4.227 124.180 119.914 0.064 0.000 2.350 82 V HA 0.207 4.280 4.120 -0.079 0.000 0.276 82 V C 0.134 176.268 176.094 0.066 0.000 1.028 82 V CA -0.575 61.787 62.300 0.103 0.000 0.860 82 V CB 0.989 32.839 31.823 0.046 0.000 0.990 82 V HN 0.704 nan 8.190 nan 0.000 0.453 83 H N 5.025 124.094 119.070 -0.002 0.000 2.552 83 H HA 0.411 4.920 4.556 -0.079 0.000 0.311 83 H C -0.695 174.635 175.328 0.003 0.000 1.071 83 H CA -0.693 55.355 56.048 -0.000 0.000 1.307 83 H CB 2.215 31.978 29.762 0.001 0.000 1.416 83 H HN 0.383 nan 8.280 nan 0.000 0.464 84 L N 3.996 125.269 121.223 0.082 0.000 2.322 84 L HA 0.293 4.586 4.340 -0.079 0.000 0.281 84 L C -0.441 176.482 176.870 0.088 0.000 1.014 84 L CA -0.308 54.574 54.840 0.069 0.000 0.815 84 L CB 1.271 43.345 42.059 0.025 0.000 1.247 84 L HN 0.613 nan 8.230 nan 0.000 0.421 85 E N 4.010 124.266 120.200 0.093 0.000 2.272 85 E HA 0.296 4.599 4.350 -0.079 0.000 0.269 85 E C -1.012 175.640 176.600 0.087 0.000 0.877 85 E CA -0.884 55.568 56.400 0.087 0.000 0.755 85 E CB 2.392 32.134 29.700 0.071 0.000 1.192 85 E HN 0.346 nan 8.360 nan 0.000 0.422 86 V N 3.024 122.985 119.914 0.079 0.000 1.956 86 V HA 0.055 4.128 4.120 -0.079 0.000 0.248 86 V C 0.135 176.244 176.094 0.025 0.000 1.615 86 V CA -0.010 62.314 62.300 0.040 0.000 1.558 86 V CB -0.890 30.931 31.823 -0.004 0.000 1.529 86 V HN 0.418 nan 8.190 nan 0.000 0.505 87 V N -0.609 119.323 119.914 0.030 0.000 3.049 87 V HA 0.668 4.741 4.120 -0.079 0.000 0.309 87 V C -1.168 174.937 176.094 0.018 0.000 1.148 87 V CA -1.078 61.234 62.300 0.020 0.000 0.990 87 V CB 2.729 34.565 31.823 0.022 0.000 1.039 87 V HN 0.371 nan 8.190 nan 0.000 0.430 88 D N 2.867 123.274 120.400 0.011 0.000 2.485 88 D HA 0.658 5.251 4.640 -0.079 0.000 0.221 88 D C 1.001 177.302 176.300 0.003 0.000 1.112 88 D CA 1.210 55.214 54.000 0.007 0.000 0.911 88 D CB 0.925 41.728 40.800 0.005 0.000 1.019 88 D HN 1.417 nan 8.370 nan 0.000 0.516 89 G N 2.825 111.625 108.800 0.001 0.000 2.579 89 G HA2 -0.298 3.615 3.960 -0.079 0.000 0.222 89 G HA3 -0.298 3.615 3.960 -0.079 0.000 0.222 89 G C 0.217 175.112 174.900 -0.009 0.000 1.201 89 G CA -0.193 44.903 45.100 -0.005 0.000 0.710 89 G HN 0.454 nan 8.290 nan 0.000 0.516 90 K N 2.094 122.494 120.400 -0.000 0.000 2.203 90 K HA 0.598 4.871 4.320 -0.079 0.000 0.251 90 K C -2.810 173.803 176.600 0.022 0.000 0.944 90 K CA -2.117 54.172 56.287 0.003 0.000 0.829 90 K CB 2.536 35.039 32.500 0.006 0.000 1.125 90 K HN 0.083 nan 8.250 nan 0.000 0.430 91 P HA 0.033 nan 4.420 nan 0.000 0.267 91 P C -0.930 176.417 177.300 0.078 0.000 1.209 91 P CA -0.119 63.038 63.100 0.095 0.000 0.763 91 P CB 0.693 32.507 31.700 0.191 0.000 0.816 92 T N 3.764 118.361 114.554 0.071 0.000 2.952 92 T HA 0.333 4.636 4.350 -0.079 0.000 0.305 92 T C -0.117 174.612 174.700 0.050 0.000 1.064 92 T CA -0.592 61.537 62.100 0.048 0.000 1.008 92 T CB 0.872 69.761 68.868 0.034 0.000 1.078 92 T HN 0.166 nan 8.240 nan 0.000 0.459 93 L N 3.736 124.980 121.223 0.036 0.000 2.363 93 L HA 0.226 4.519 4.340 -0.079 0.000 0.286 93 L C 1.887 178.775 176.870 0.030 0.000 1.106 93 L CA -0.303 54.560 54.840 0.038 0.000 0.859 93 L CB 0.169 42.242 42.059 0.023 0.000 1.223 93 L HN 0.929 nan 8.230 nan 0.000 0.446 94 T N 0.092 114.670 114.554 0.040 0.000 3.035 94 T HA 0.013 4.316 4.350 -0.079 0.000 0.259 94 T C 0.820 175.506 174.700 -0.024 0.000 1.078 94 T CA 0.128 62.234 62.100 0.011 0.000 1.132 94 T CB 0.259 69.136 68.868 0.014 0.000 0.900 94 T HN 0.548 nan 8.240 nan 0.000 0.480 95 R N -0.196 120.290 120.500 -0.024 0.000 2.561 95 R HA 0.606 4.898 4.340 -0.079 0.000 0.266 95 R C -2.256 174.035 176.300 -0.016 0.000 1.091 95 R CA -0.779 55.255 56.100 -0.109 0.000 0.927 95 R CB 1.336 31.428 30.300 -0.347 0.000 1.240 95 R HN 0.255 nan 8.270 nan 0.000 0.449 96 I N 3.050 123.620 120.570 0.001 0.000 2.465 96 I HA 0.326 4.449 4.170 -0.079 0.000 0.291 96 I C -0.494 175.624 176.117 0.000 0.000 1.014 96 I CA -0.758 60.583 61.300 0.068 0.000 1.093 96 I CB 2.277 40.360 38.000 0.138 0.000 1.267 96 I HN 0.554 nan 8.210 nan 0.000 0.431 97 E N 6.737 126.951 120.200 0.023 0.000 2.166 97 E HA 0.577 4.880 4.350 -0.079 0.000 0.275 97 E C -1.231 175.310 176.600 -0.099 0.000 0.941 97 E CA -0.651 55.726 56.400 -0.038 0.000 0.784 97 E CB 2.179 31.890 29.700 0.018 0.000 1.115 97 E HN 0.399 nan 8.360 nan 0.000 0.399 98 L N 3.978 125.083 121.223 -0.196 0.000 2.313 98 L HA 0.435 4.728 4.340 -0.079 0.000 0.283 98 L C -0.988 175.772 176.870 -0.183 0.000 1.013 98 L CA -0.867 53.811 54.840 -0.270 0.000 0.816 98 L CB 0.705 42.427 42.059 -0.562 0.000 1.236 98 L HN 0.339 nan 8.230 nan 0.000 0.419 99 L N 3.313 124.477 121.223 -0.098 0.000 2.345 99 L HA 0.522 4.814 4.340 -0.079 0.000 0.274 99 L C -0.199 176.682 176.870 0.018 0.000 0.999 99 L CA 0.055 54.875 54.840 -0.033 0.000 0.849 99 L CB 1.844 43.895 42.059 -0.014 0.000 1.220 99 L HN 0.477 nan 8.230 nan 0.000 0.422 100 T N 1.737 116.332 114.554 0.068 0.000 2.856 100 T HA 0.591 4.894 4.350 -0.079 0.000 0.283 100 T C -0.573 174.225 174.700 0.164 0.000 1.008 100 T CA -0.710 61.485 62.100 0.158 0.000 0.997 100 T CB 1.741 70.787 68.868 0.297 0.000 0.992 100 T HN 0.416 nan 8.240 nan 0.000 0.454 101 E N 1.025 121.303 120.200 0.130 0.000 2.224 101 E HA 0.648 4.950 4.350 -0.079 0.000 0.265 101 E C -1.109 175.519 176.600 0.047 0.000 0.878 101 E CA -0.927 55.516 56.400 0.073 0.000 0.759 101 E CB 2.161 31.877 29.700 0.028 0.000 1.164 101 E HN 0.687 nan 8.360 nan 0.000 0.414 102 A N 3.131 125.919 122.820 -0.053 0.000 2.414 102 A HA 0.442 4.715 4.320 -0.079 0.000 0.306 102 A C -0.780 176.681 177.584 -0.205 0.000 1.054 102 A CA -0.741 51.237 52.037 -0.097 0.000 0.724 102 A CB 1.155 20.130 19.000 -0.041 0.000 1.267 102 A HN 0.614 nan 8.150 nan 0.000 0.418 103 E N 1.275 121.404 120.200 -0.118 0.000 2.046 103 E HA 0.456 4.758 4.350 -0.079 0.000 0.279 103 E C -1.237 175.307 176.600 -0.092 0.000 0.989 103 E CA -0.353 55.980 56.400 -0.111 0.000 0.798 103 E CB 1.530 31.193 29.700 -0.061 0.000 1.086 103 E HN 0.327 nan 8.360 nan 0.000 0.399 104 V N 5.011 124.848 119.914 -0.129 0.000 2.380 104 V HA 0.243 4.316 4.120 -0.079 0.000 0.286 104 V C -2.305 173.773 176.094 -0.026 0.000 1.015 104 V CA -2.162 60.102 62.300 -0.059 0.000 0.834 104 V CB 1.240 33.014 31.823 -0.082 0.000 1.009 104 V HN 0.556 nan 8.190 nan 0.000 0.428 105 P HA 0.292 nan 4.420 nan 0.000 0.263 105 P C 1.116 178.501 177.300 0.142 0.000 1.195 105 P CA 1.365 64.501 63.100 0.059 0.000 0.762 105 P CB 0.766 32.503 31.700 0.062 0.000 0.799 106 G N 2.999 111.860 108.800 0.101 0.000 2.268 106 G HA2 -0.274 3.639 3.960 -0.079 0.000 0.240 106 G HA3 -0.274 3.639 3.960 -0.079 0.000 0.240 106 G C 0.234 175.176 174.900 0.070 0.000 1.010 106 G CA -0.163 45.043 45.100 0.177 0.000 0.618 106 G HN 0.585 nan 8.290 nan 0.000 0.516 107 I N 2.430 122.886 120.570 -0.190 0.000 2.662 107 I HA 0.522 4.645 4.170 -0.079 0.000 0.291 107 I C 1.239 177.191 176.117 -0.274 0.000 1.046 107 I CA 0.065 61.011 61.300 -0.591 0.000 1.361 107 I CB 1.246 38.756 38.000 -0.816 0.000 1.429 107 I HN 0.441 nan 8.210 nan 0.000 0.558 108 S N 3.769 119.323 115.700 -0.242 0.000 2.601 108 S HA 0.109 4.532 4.470 -0.079 0.000 0.271 108 S C 0.996 175.558 174.600 -0.062 0.000 1.305 108 S CA -0.082 58.052 58.200 -0.110 0.000 1.022 108 S CB 1.694 64.853 63.200 -0.067 0.000 0.940 108 S HN 0.748 nan 8.310 nan 0.000 0.525 109 S N 0.930 116.617 115.700 -0.022 0.000 2.370 109 S HA -0.191 4.232 4.470 -0.079 0.000 0.226 109 S C 1.979 176.640 174.600 0.101 0.000 1.033 109 S CA 1.694 59.922 58.200 0.047 0.000 1.011 109 S CB -0.822 62.392 63.200 0.022 0.000 0.852 109 S HN 0.894 nan 8.310 nan 0.000 0.457 110 E N 1.099 121.324 120.200 0.041 0.000 2.106 110 E HA -0.201 4.102 4.350 -0.079 0.000 0.192 110 E C 2.000 178.611 176.600 0.018 0.000 0.984 110 E CA 1.531 57.948 56.400 0.029 0.000 0.806 110 E CB -0.497 29.209 29.700 0.011 0.000 0.750 110 E HN 0.444 nan 8.360 nan 0.000 0.458 111 K N 0.511 120.911 120.400 0.001 0.000 2.025 111 K HA -0.108 4.165 4.320 -0.079 0.000 0.207 111 K C 2.097 178.691 176.600 -0.010 0.000 1.049 111 K CA 1.273 57.545 56.287 -0.026 0.000 0.933 111 K CB -0.910 31.538 32.500 -0.087 0.000 0.714 111 K HN 0.182 nan 8.250 nan 0.000 0.438 112 F N 1.078 120.950 119.950 -0.131 0.000 2.091 112 F HA -0.185 4.294 4.527 -0.079 0.000 0.299 112 F C 1.537 177.314 175.800 -0.039 0.000 1.103 112 F CA 1.721 59.662 58.000 -0.097 0.000 1.228 112 F CB -0.358 38.583 39.000 -0.099 0.000 0.984 112 F HN 0.023 nan 8.300 nan 0.000 0.477 113 L N -0.026 121.123 121.223 -0.123 0.000 2.093 113 L HA -0.173 4.120 4.340 -0.079 0.000 0.208 113 L C 2.545 179.299 176.870 -0.193 0.000 1.085 113 L CA 1.712 56.426 54.840 -0.210 0.000 0.755 113 L CB -0.791 41.266 42.059 -0.004 0.000 0.904 113 L HN 0.291 nan 8.230 nan 0.000 0.435 114 E N 0.991 121.122 120.200 -0.115 0.000 2.031 114 E HA -0.239 4.064 4.350 -0.079 0.000 0.193 114 E C 2.308 178.845 176.600 -0.104 0.000 0.994 114 E CA 1.378 57.730 56.400 -0.080 0.000 0.800 114 E CB -0.053 29.622 29.700 -0.042 0.000 0.752 114 E HN 0.429 nan 8.360 nan 0.000 0.447 115 I N 1.172 121.660 120.570 -0.136 0.000 2.163 115 I HA -0.296 3.827 4.170 -0.079 0.000 0.243 115 I C 2.638 178.652 176.117 -0.171 0.000 1.085 115 I CA 1.191 62.413 61.300 -0.130 0.000 1.347 115 I CB -0.385 37.553 38.000 -0.102 0.000 1.044 115 I HN 0.216 nan 8.210 nan 0.000 0.408 116 A N 0.173 122.799 122.820 -0.324 0.000 1.908 116 A HA -0.273 4.000 4.320 -0.079 0.000 0.218 116 A C 2.218 179.797 177.584 -0.007 0.000 1.181 116 A CA 2.135 54.040 52.037 -0.221 0.000 0.627 116 A CB -0.536 18.187 19.000 -0.461 0.000 0.818 116 A HN 0.408 nan 8.150 nan 0.000 0.445 117 E N -0.044 120.116 120.200 -0.067 0.000 2.107 117 E HA 0.040 4.343 4.350 -0.079 0.000 0.191 117 E C 1.972 178.578 176.600 0.010 0.000 0.982 117 E CA 1.265 57.651 56.400 -0.023 0.000 0.809 117 E CB -0.399 29.274 29.700 -0.045 0.000 0.756 117 E HN 0.472 nan 8.360 nan 0.000 0.459 118 A N 0.358 123.175 122.820 -0.005 0.000 2.015 118 A HA 0.047 4.320 4.320 -0.079 0.000 0.219 118 A C 2.287 179.891 177.584 0.034 0.000 1.163 118 A CA 1.550 53.591 52.037 0.007 0.000 0.646 118 A CB -0.597 18.397 19.000 -0.009 0.000 0.806 118 A HN 0.327 nan 8.150 nan 0.000 0.448 119 A N 0.770 123.621 122.820 0.052 0.000 2.067 119 A HA -0.040 4.233 4.320 -0.079 0.000 0.217 119 A C 1.990 179.708 177.584 0.223 0.000 1.156 119 A CA 1.499 53.574 52.037 0.064 0.000 0.683 119 A CB -0.382 18.569 19.000 -0.082 0.000 0.808 119 A HN 0.707 nan 8.150 nan 0.000 0.455 120 K N 0.789 121.374 120.400 0.308 0.000 2.217 120 K HA -0.144 4.129 4.320 -0.079 0.000 0.202 120 K C 1.582 178.280 176.600 0.162 0.000 1.051 120 K CA 1.333 57.796 56.287 0.293 0.000 0.952 120 K CB -0.225 32.297 32.500 0.037 0.000 0.736 120 K HN 0.627 nan 8.250 nan 0.000 0.453 121 E N 1.615 121.877 120.200 0.103 0.000 2.004 121 E HA -0.104 4.199 4.350 -0.079 0.000 0.193 121 E C 1.379 178.025 176.600 0.078 0.000 0.985 121 E CA 1.187 57.630 56.400 0.072 0.000 0.832 121 E CB -0.942 28.782 29.700 0.040 0.000 0.787 121 E HN 0.296 nan 8.360 nan 0.000 0.466 122 G N 1.244 110.079 108.800 0.059 0.000 2.991 122 G HA2 0.252 4.165 3.960 -0.079 0.000 0.262 122 G HA3 0.252 4.165 3.960 -0.079 0.000 0.262 122 G C -0.605 174.321 174.900 0.043 0.000 0.765 122 G CA -0.221 44.903 45.100 0.041 0.000 2.051 122 G HN 0.218 nan 8.290 nan 0.000 0.602 123 C N 0.145 119.479 119.300 0.056 0.000 3.311 123 C HA 0.447 4.860 4.460 -0.079 0.000 0.325 123 C C -1.555 173.461 174.990 0.044 0.000 1.352 123 C CA -0.875 58.173 59.018 0.050 0.000 1.308 123 C CB 2.008 29.785 27.740 0.061 0.000 1.619 123 C HN 0.367 nan 8.230 nan 0.000 0.469 124 P HA -0.098 nan 4.420 nan 0.000 0.215 124 P C 1.408 178.706 177.300 -0.004 0.000 1.157 124 P CA 1.487 64.593 63.100 0.011 0.000 0.868 124 P CB 0.094 31.799 31.700 0.008 0.000 0.788 125 V N -0.161 119.753 119.914 0.000 0.000 2.307 125 V HA -0.210 3.863 4.120 -0.079 0.000 0.245 125 V C 2.440 178.453 176.094 -0.135 0.000 1.045 125 V CA 2.362 64.628 62.300 -0.057 0.000 1.024 125 V CB -1.526 30.277 31.823 -0.033 0.000 0.651 125 V HN 0.139 nan 8.190 nan 0.000 0.449 126 S N -0.487 115.176 115.700 -0.061 0.000 2.383 126 S HA -0.209 4.214 4.470 -0.079 0.000 0.229 126 S C 2.105 176.682 174.600 -0.039 0.000 1.030 126 S CA 1.586 59.758 58.200 -0.046 0.000 1.002 126 S CB -0.289 63.015 63.200 0.173 0.000 0.829 126 S HN 0.525 nan 8.310 nan 0.000 0.467 127 R N 0.768 121.259 120.500 -0.016 0.000 2.127 127 R HA 0.205 4.497 4.340 -0.079 0.000 0.217 127 R C 2.475 178.757 176.300 -0.030 0.000 1.074 127 R CA 0.876 56.968 56.100 -0.013 0.000 0.991 127 R CB -0.319 29.981 30.300 0.000 0.000 0.895 127 R HN 0.370 nan 8.270 nan 0.000 0.450 128 A N 0.810 123.604 122.820 -0.043 0.000 1.969 128 A HA -0.041 4.231 4.320 -0.079 0.000 0.218 128 A C 1.543 179.089 177.584 -0.063 0.000 1.169 128 A CA 0.909 52.918 52.037 -0.047 0.000 0.635 128 A CB -0.190 18.781 19.000 -0.049 0.000 0.810 128 A HN 0.183 nan 8.150 nan 0.000 0.445 129 L N -0.010 121.155 121.223 -0.096 0.000 2.888 129 L HA 0.179 4.472 4.340 -0.079 0.000 0.237 129 L C 2.061 178.891 176.870 -0.067 0.000 1.288 129 L CA 0.057 54.835 54.840 -0.103 0.000 1.110 129 L CB -0.112 41.833 42.059 -0.190 0.000 1.441 129 L HN 0.393 nan 8.230 nan 0.000 0.474 130 A N 0.327 123.121 122.820 -0.044 0.000 2.019 130 A HA -0.120 4.153 4.320 -0.079 0.000 0.219 130 A C 2.332 179.902 177.584 -0.024 0.000 1.164 130 A CA 1.495 53.516 52.037 -0.027 0.000 0.644 130 A CB -0.617 18.371 19.000 -0.020 0.000 0.805 130 A HN 0.521 nan 8.150 nan 0.000 0.449 131 G N -0.694 108.091 108.800 -0.026 0.000 2.516 131 G HA2 0.057 3.969 3.960 -0.079 0.000 0.221 131 G HA3 0.057 3.969 3.960 -0.079 0.000 0.221 131 G C 0.565 175.455 174.900 -0.018 0.000 1.107 131 G CA 0.953 46.041 45.100 -0.020 0.000 0.747 131 G HN 0.335 nan 8.290 nan 0.000 0.567 132 V N 2.185 122.086 119.914 -0.022 0.000 2.406 132 V HA 0.111 4.184 4.120 -0.079 0.000 0.272 132 V C 1.398 177.482 176.094 -0.016 0.000 1.043 132 V CA -0.741 61.550 62.300 -0.016 0.000 0.915 132 V CB 1.425 33.238 31.823 -0.016 0.000 0.988 132 V HN 0.437 nan 8.190 nan 0.000 0.466 133 K N 4.933 125.324 120.400 -0.016 0.000 2.034 133 K HA -0.174 4.099 4.320 -0.079 0.000 0.214 133 K C 0.453 177.037 176.600 -0.026 0.000 1.051 133 K CA 1.544 57.819 56.287 -0.020 0.000 0.931 133 K CB 0.041 32.528 32.500 -0.021 0.000 0.715 133 K HN 0.877 nan 8.250 nan 0.000 0.446 134 E N 0.500 120.679 120.200 -0.035 0.000 2.293 134 E HA 0.482 4.785 4.350 -0.079 0.000 0.270 134 E C -1.347 175.229 176.600 -0.039 0.000 0.879 134 E CA -1.049 55.326 56.400 -0.041 0.000 0.756 134 E CB 2.381 32.048 29.700 -0.056 0.000 1.208 134 E HN -0.114 nan 8.360 nan 0.000 0.428 135 V N 2.384 122.280 119.914 -0.030 0.000 2.407 135 V HA 0.346 4.418 4.120 -0.079 0.000 0.291 135 V C -0.598 175.455 176.094 -0.069 0.000 1.018 135 V CA -0.831 61.452 62.300 -0.029 0.000 0.842 135 V CB 1.511 33.346 31.823 0.021 0.000 0.996 135 V HN 0.603 nan 8.190 nan 0.000 0.426 136 V N 6.102 125.960 119.914 -0.094 0.000 2.409 136 V HA 0.479 4.552 4.120 -0.079 0.000 0.291 136 V C -0.424 175.584 176.094 -0.144 0.000 1.020 136 V CA -0.577 61.662 62.300 -0.102 0.000 0.848 136 V CB 1.793 33.565 31.823 -0.086 0.000 0.990 136 V HN 0.694 nan 8.190 nan 0.000 0.430 137 L N 5.193 126.321 121.223 -0.158 0.000 2.295 137 L HA 0.730 5.023 4.340 -0.079 0.000 0.285 137 L C 0.110 176.913 176.870 -0.112 0.000 1.035 137 L CA 0.731 55.452 54.840 -0.198 0.000 0.806 137 L CB 1.833 43.745 42.059 -0.245 0.000 1.214 137 L HN 0.694 nan 8.230 nan 0.000 0.426 138 T N 4.990 119.489 114.554 -0.091 0.000 2.809 138 T HA 0.854 5.157 4.350 -0.079 0.000 0.284 138 T C -0.666 174.041 174.700 0.011 0.000 0.992 138 T CA -0.326 61.756 62.100 -0.031 0.000 0.957 138 T CB 1.312 70.168 68.868 -0.020 0.000 0.942 138 T HN 0.834 nan 8.240 nan 0.000 0.439 139 A N 3.884 126.741 122.820 0.062 0.000 2.435 139 A HA 0.965 5.238 4.320 -0.079 0.000 0.304 139 A C -0.613 177.126 177.584 0.259 0.000 1.064 139 A CA -1.101 51.042 52.037 0.177 0.000 0.727 139 A CB 1.541 20.629 19.000 0.147 0.000 1.284 139 A HN 0.876 nan 8.150 nan 0.000 0.415 140 R N 1.162 121.856 120.500 0.323 0.000 2.643 140 R HA 0.636 4.928 4.340 -0.079 0.000 0.269 140 R C -2.134 174.136 176.300 -0.050 0.000 1.037 140 R CA -0.831 55.386 56.100 0.196 0.000 0.894 140 R CB 1.132 31.477 30.300 0.075 0.000 1.238 140 R HN 0.579 nan 8.270 nan 0.000 0.459 141 L N 3.131 124.191 121.223 -0.271 0.000 2.290 141 L HA 0.383 4.676 4.340 -0.079 0.000 0.284 141 L C -0.218 176.505 176.870 -0.244 0.000 1.078 141 L CA -0.128 54.394 54.840 -0.529 0.000 0.815 141 L CB 1.462 43.170 42.059 -0.585 0.000 1.162 141 L HN 0.615 nan 8.230 nan 0.000 0.435 142 V N 0.000 119.788 119.914 -0.210 0.000 2.409 142 V HA 0.000 4.073 4.120 -0.079 0.000 0.244 142 V CA 0.000 62.229 62.300 -0.118 0.000 1.235 142 V CB 0.000 31.777 31.823 -0.077 0.000 1.184 142 V HN 0.000 nan 8.190 nan 0.000 0.556