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 3d5d_1_D DATA FIRST_RESID 2 DATA SEQUENCE AVKKFKPYTP SRRFMTVADF SEITKTEPEK SLVKPLKKTG GRNNQGRITV DATA SEQUENCE RFRGGGHKRL YRIIDFKRWD KVGIPAKVAA IEYDPNRSAR IALLHYVDGE DATA SEQUENCE KRYIIAPDGL QVGQQVVAGP DAPIQVGNAL PLRFIPVGTV VHAVELEPKK DATA SEQUENCE GAKLARAAGT SAQIQGREGD YVILRLPSGE LRKVHGECYA TVGAVGNADH DATA SEQUENCE KNIVLGKAGR SRWLGRRPHV RGAAMNPVDH PHGGGEGRAP RGRPPASPWG DATA SEQUENCE WQTKGLKTRK RRKPSSRFII A 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.559 177.584 -0.042 0.000 1.274 2 A CA 0.000 52.019 52.037 -0.030 0.000 0.836 2 A CB 0.000 18.989 19.000 -0.018 0.000 0.831 3 V N 1.080 120.968 119.914 -0.043 0.000 2.841 3 V HA 0.496 4.615 4.120 -0.001 0.000 0.310 3 V C -0.586 175.477 176.094 -0.052 0.000 1.090 3 V CA -0.729 61.545 62.300 -0.043 0.000 0.930 3 V CB 1.917 33.731 31.823 -0.016 0.000 1.014 3 V HN 0.471 nan 8.190 nan 0.000 0.425 4 K N 2.852 123.219 120.400 -0.056 0.000 2.240 4 K HA 0.590 4.910 4.320 -0.001 0.000 0.271 4 K C -0.613 175.956 176.600 -0.052 0.000 1.018 4 K CA -0.619 55.606 56.287 -0.103 0.000 0.874 4 K CB 0.870 33.269 32.500 -0.169 0.000 1.098 4 K HN 0.570 nan 8.250 nan 0.000 0.458 5 K N 2.496 122.831 120.400 -0.108 0.000 2.106 5 K HA 0.431 4.750 4.320 -0.001 0.000 0.246 5 K C -0.954 175.550 176.600 -0.161 0.000 0.987 5 K CA -0.273 56.008 56.287 -0.008 0.000 0.904 5 K CB 0.643 33.129 32.500 -0.024 0.000 1.071 5 K HN 0.284 nan 8.250 nan 0.000 0.453 6 F N 0.542 120.452 119.950 -0.067 0.000 2.520 6 F HA 0.360 4.887 4.527 -0.001 0.000 0.322 6 F C 0.363 176.068 175.800 -0.158 0.000 1.103 6 F CA -0.978 56.971 58.000 -0.085 0.000 0.926 6 F CB 1.753 40.676 39.000 -0.127 0.000 1.154 6 F HN 0.225 nan 8.300 nan 0.000 0.453 7 K N 4.994 125.419 120.400 0.041 0.000 2.412 7 K HA 0.146 4.466 4.320 -0.001 0.000 0.281 7 K C -2.162 174.325 176.600 -0.188 0.000 1.027 7 K CA -1.378 54.904 56.287 -0.010 0.000 0.989 7 K CB 0.613 33.180 32.500 0.113 0.000 0.935 7 K HN 0.215 nan 8.250 nan 0.000 0.475 8 P HA -0.048 nan 4.420 nan 0.000 0.245 8 P C -0.718 176.508 177.300 -0.124 0.000 1.670 8 P CA 0.231 63.199 63.100 -0.221 0.000 1.146 8 P CB -0.695 30.909 31.700 -0.159 0.000 1.954 9 Y N -0.281 120.038 120.300 0.032 0.000 2.490 9 Y HA 0.338 4.888 4.550 -0.000 0.000 0.281 9 Y C 0.785 176.702 175.900 0.028 0.000 1.174 9 Y CA -0.502 57.616 58.100 0.031 0.000 1.295 9 Y CB -0.021 38.465 38.460 0.044 0.000 1.062 9 Y HN 0.150 nan 8.280 nan 0.000 0.522 10 T N 0.988 115.524 114.554 -0.030 0.000 3.159 10 T HA 0.312 4.662 4.350 -0.001 0.000 0.343 10 T C -3.210 171.467 174.700 -0.038 0.000 1.364 10 T CA -1.764 60.347 62.100 0.019 0.000 1.102 10 T CB 1.698 70.618 68.868 0.087 0.000 1.263 10 T HN -0.142 nan 8.240 nan 0.000 0.477 11 P HA 0.108 nan 4.420 nan 0.000 0.271 11 P C 0.320 177.641 177.300 0.035 0.000 1.233 11 P CA 0.892 64.012 63.100 0.033 0.000 0.795 11 P CB 0.145 31.869 31.700 0.042 0.000 0.936 12 S N -1.822 113.936 115.700 0.096 0.000 3.491 12 S HA -0.244 4.225 4.470 -0.001 0.000 0.371 12 S C 0.673 175.284 174.600 0.018 0.000 0.980 12 S CA 1.413 59.659 58.200 0.076 0.000 1.204 12 S CB -1.883 61.319 63.200 0.003 0.000 0.915 12 S HN 0.831 nan 8.310 nan 0.000 0.482 13 R N 0.855 121.356 120.500 0.001 0.000 2.570 13 R HA 0.203 4.542 4.340 -0.001 0.000 0.203 13 R C 1.605 177.801 176.300 -0.174 0.000 0.968 13 R CA 0.506 56.522 56.100 -0.140 0.000 1.514 13 R CB -0.138 30.029 30.300 -0.221 0.000 1.719 13 R HN 0.545 nan 8.270 nan 0.000 0.503 14 R N -0.188 120.197 120.500 -0.191 0.000 2.280 14 R HA 0.118 4.457 4.340 -0.001 0.000 0.207 14 R C 0.494 176.516 176.300 -0.464 0.000 1.043 14 R CA 1.293 57.178 56.100 -0.360 0.000 1.006 14 R CB -0.178 29.821 30.300 -0.502 0.000 0.885 14 R HN 0.158 nan 8.270 nan 0.000 0.467 15 F N 0.526 120.442 119.950 -0.057 0.000 2.653 15 F HA 0.293 4.820 4.527 -0.001 0.000 0.288 15 F C 1.290 177.069 175.800 -0.035 0.000 1.121 15 F CA -0.711 57.266 58.000 -0.039 0.000 1.384 15 F CB 0.096 39.066 39.000 -0.050 0.000 1.115 15 F HN -0.106 nan 8.300 nan 0.000 0.599 16 M N 2.541 122.196 119.600 0.091 0.000 2.284 16 M HA 0.107 4.587 4.480 -0.001 0.000 0.351 16 M C -0.140 176.195 176.300 0.059 0.000 1.443 16 M CA 0.595 55.890 55.300 -0.008 0.000 1.031 16 M CB 0.176 32.672 32.600 -0.173 0.000 1.893 16 M HN 0.233 nan 8.290 nan 0.000 0.456 17 T N 2.805 117.413 114.554 0.090 0.000 2.900 17 T HA 0.713 5.062 4.350 -0.001 0.000 0.295 17 T C -0.912 173.874 174.700 0.145 0.000 1.044 17 T CA -0.958 61.247 62.100 0.175 0.000 0.995 17 T CB 1.874 70.809 68.868 0.111 0.000 1.072 17 T HN 0.599 nan 8.240 nan 0.000 0.473 18 V N 1.133 121.162 119.914 0.191 0.000 3.074 18 V HA 0.881 5.001 4.120 -0.001 0.000 0.314 18 V C -0.164 175.893 176.094 -0.061 0.000 1.117 18 V CA -0.863 61.498 62.300 0.102 0.000 1.014 18 V CB 1.896 33.828 31.823 0.182 0.000 1.057 18 V HN 1.449 nan 8.190 nan 0.000 0.438 19 A N 2.828 125.545 122.820 -0.171 0.000 2.327 19 A HA 0.539 4.859 4.320 -0.001 0.000 0.283 19 A C -0.269 176.954 177.584 -0.602 0.000 1.127 19 A CA -0.318 51.573 52.037 -0.245 0.000 0.810 19 A CB 0.182 19.145 19.000 -0.061 0.000 1.066 19 A HN 1.002 nan 8.150 nan 0.000 0.492 20 D N 1.431 121.623 120.400 -0.348 0.000 2.412 20 D HA -0.013 4.626 4.640 -0.001 0.000 0.257 20 D C -0.234 175.901 176.300 -0.276 0.000 1.217 20 D CA 0.120 53.929 54.000 -0.319 0.000 0.897 20 D CB -0.091 40.632 40.800 -0.128 0.000 1.132 20 D HN 0.399 nan 8.370 nan 0.000 0.493 21 F N 0.900 120.879 119.950 0.048 0.000 2.769 21 F HA -0.038 4.488 4.527 -0.001 0.000 0.304 21 F C 2.413 178.232 175.800 0.032 0.000 1.158 21 F CA -0.039 57.989 58.000 0.047 0.000 1.398 21 F CB -0.159 38.846 39.000 0.010 0.000 1.094 21 F HN 0.334 nan 8.300 nan 0.000 0.553 22 S N -0.548 115.219 115.700 0.113 0.000 2.419 22 S HA -0.202 4.268 4.470 -0.001 0.000 0.233 22 S C 1.874 176.516 174.600 0.071 0.000 1.016 22 S CA 0.961 59.205 58.200 0.075 0.000 0.974 22 S CB -0.248 62.969 63.200 0.028 0.000 0.786 22 S HN 0.348 nan 8.310 nan 0.000 0.492 23 E N 1.139 121.385 120.200 0.076 0.000 2.118 23 E HA 0.031 4.381 4.350 -0.001 0.000 0.195 23 E C 0.869 177.515 176.600 0.077 0.000 0.992 23 E CA 0.293 56.733 56.400 0.066 0.000 0.804 23 E CB -0.314 29.427 29.700 0.067 0.000 0.741 23 E HN 0.610 nan 8.360 nan 0.000 0.458 24 I N 1.974 122.617 120.570 0.122 0.000 2.683 24 I HA -0.097 4.072 4.170 -0.001 0.000 0.286 24 I C 0.642 176.798 176.117 0.065 0.000 1.175 24 I CA 0.337 61.700 61.300 0.105 0.000 1.429 24 I CB 0.690 38.776 38.000 0.145 0.000 1.371 24 I HN -0.080 nan 8.210 nan 0.000 0.569 25 T N 7.025 121.603 114.554 0.039 0.000 2.930 25 T HA 0.056 4.406 4.350 -0.001 0.000 0.306 25 T C 0.361 175.077 174.700 0.027 0.000 1.045 25 T CA -0.381 61.734 62.100 0.026 0.000 1.134 25 T CB 0.213 69.089 68.868 0.013 0.000 0.961 25 T HN 0.518 nan 8.240 nan 0.000 0.545 26 K N 3.547 123.960 120.400 0.022 0.000 2.161 26 K HA 0.081 4.401 4.320 -0.001 0.000 0.260 26 K C 0.001 176.611 176.600 0.016 0.000 1.158 26 K CA 0.344 56.642 56.287 0.018 0.000 1.172 26 K CB -0.269 32.239 32.500 0.013 0.000 0.917 26 K HN 0.561 nan 8.250 nan 0.000 0.410 27 T N 1.310 115.874 114.554 0.016 0.000 3.867 27 T HA 0.004 4.353 4.350 -0.001 0.000 0.308 27 T C 0.415 175.124 174.700 0.015 0.000 0.716 27 T CA -0.625 61.487 62.100 0.020 0.000 1.031 27 T CB 0.419 69.306 68.868 0.031 0.000 1.062 27 T HN 0.557 nan 8.240 nan 0.000 0.482 28 E N 2.990 123.190 120.200 -0.000 0.000 2.017 28 E HA 0.029 4.379 4.350 -0.001 0.000 0.193 28 E C -1.576 175.031 176.600 0.012 0.000 0.997 28 E CA 0.963 57.354 56.400 -0.015 0.000 0.804 28 E CB -0.783 28.898 29.700 -0.033 0.000 0.757 28 E HN 0.490 nan 8.360 nan 0.000 0.448 29 P HA 0.023 nan 4.420 nan 0.000 0.266 29 P C -0.559 176.777 177.300 0.061 0.000 1.215 29 P CA 0.281 63.402 63.100 0.034 0.000 0.763 29 P CB 0.358 32.075 31.700 0.029 0.000 0.806 30 E N 2.193 122.438 120.200 0.075 0.000 2.409 30 E HA 0.025 4.374 4.350 -0.001 0.000 0.257 30 E C 0.192 176.857 176.600 0.109 0.000 1.150 30 E CA -0.425 56.048 56.400 0.122 0.000 0.942 30 E CB 0.389 30.161 29.700 0.120 0.000 0.979 30 E HN 0.131 nan 8.360 nan 0.000 0.447 31 K N 1.628 122.127 120.400 0.165 0.000 2.021 31 K HA -0.034 4.286 4.320 -0.001 0.000 0.238 31 K C 0.967 177.563 176.600 -0.006 0.000 1.149 31 K CA 0.249 56.588 56.287 0.087 0.000 1.105 31 K CB -0.876 31.692 32.500 0.112 0.000 1.246 31 K HN 0.512 nan 8.250 nan 0.000 0.307 32 S N 3.165 118.869 115.700 0.007 0.000 2.423 32 S HA -0.242 4.228 4.470 -0.001 0.000 0.238 32 S C 1.328 175.907 174.600 -0.035 0.000 1.028 32 S CA 1.351 59.544 58.200 -0.012 0.000 1.000 32 S CB -0.886 62.315 63.200 0.002 0.000 0.797 32 S HN 0.526 nan 8.310 nan 0.000 0.487 33 L N 0.283 121.483 121.223 -0.039 0.000 2.362 33 L HA 0.352 4.691 4.340 -0.001 0.000 0.200 33 L C 1.329 178.149 176.870 -0.084 0.000 1.229 33 L CA -0.216 54.594 54.840 -0.050 0.000 2.770 33 L CB -1.237 40.798 42.059 -0.041 0.000 2.643 33 L HN 0.096 nan 8.230 nan 0.000 1.032 34 V N 0.972 120.826 119.914 -0.101 0.000 2.359 34 V HA 0.141 4.261 4.120 -0.001 0.000 0.248 34 V C 0.337 176.300 176.094 -0.218 0.000 1.091 34 V CA 0.737 62.958 62.300 -0.132 0.000 1.103 34 V CB -0.487 31.265 31.823 -0.119 0.000 1.176 34 V HN 0.807 nan 8.190 nan 0.000 0.488 35 K N 4.346 124.608 120.400 -0.230 0.000 2.163 35 K HA 0.218 4.538 4.320 -0.001 0.000 0.139 35 K C -2.749 173.691 176.600 -0.266 0.000 2.374 35 K CA 0.342 56.407 56.287 -0.370 0.000 1.245 35 K CB -0.536 31.587 32.500 -0.628 0.000 2.645 35 K HN 0.436 nan 8.250 nan 0.000 0.442 36 P HA 0.334 nan 4.420 nan 0.000 0.274 36 P C -1.195 176.086 177.300 -0.031 0.000 1.231 36 P CA -0.111 62.942 63.100 -0.079 0.000 0.790 36 P CB 0.816 32.490 31.700 -0.042 0.000 0.951 37 L N 1.212 122.453 121.223 0.030 0.000 2.591 37 L HA 0.335 4.675 4.340 -0.001 0.000 0.257 37 L C -1.048 175.871 176.870 0.082 0.000 0.935 37 L CA -0.868 54.012 54.840 0.065 0.000 0.873 37 L CB 1.623 43.758 42.059 0.126 0.000 1.397 37 L HN 0.313 nan 8.230 nan 0.000 0.414 38 K N 3.042 123.469 120.400 0.044 0.000 2.451 38 K HA 0.261 4.580 4.320 -0.001 0.000 0.280 38 K C -0.722 175.898 176.600 0.034 0.000 1.020 38 K CA -0.162 56.145 56.287 0.034 0.000 1.008 38 K CB 0.553 33.060 32.500 0.012 0.000 0.917 38 K HN 0.543 nan 8.250 nan 0.000 0.478 39 K N 2.699 123.123 120.400 0.039 0.000 2.507 39 K HA 0.288 4.608 4.320 -0.001 0.000 0.251 39 K C -1.559 175.050 176.600 0.014 0.000 0.943 39 K CA -0.418 55.879 56.287 0.017 0.000 0.794 39 K CB 2.094 34.624 32.500 0.050 0.000 1.188 39 K HN 0.819 nan 8.250 nan 0.000 0.428 40 T N 1.099 115.650 114.554 -0.004 0.000 2.853 40 T HA 0.761 5.111 4.350 -0.001 0.000 0.311 40 T C -0.849 173.849 174.700 -0.003 0.000 1.307 40 T CA -0.630 61.473 62.100 0.004 0.000 1.019 40 T CB 1.838 70.708 68.868 0.003 0.000 1.264 40 T HN 0.850 nan 8.240 nan 0.000 0.497 41 G N -1.205 107.599 108.800 0.007 0.000 2.340 41 G HA2 0.577 4.536 3.960 -0.001 0.000 0.299 41 G HA3 0.577 4.536 3.960 -0.001 0.000 0.299 41 G C -0.049 174.862 174.900 0.018 0.000 1.291 41 G CA 0.191 45.295 45.100 0.006 0.000 0.841 41 G HN 1.447 nan 8.290 nan 0.000 0.500 42 G N -1.198 107.612 108.800 0.018 0.000 3.751 42 G HA2 0.429 4.389 3.960 -0.001 0.000 0.216 42 G HA3 0.429 4.389 3.960 -0.001 0.000 0.216 42 G C 0.239 175.151 174.900 0.020 0.000 0.911 42 G CA 1.069 46.184 45.100 0.025 0.000 0.869 42 G HN 1.442 nan 8.290 nan 0.000 0.462 43 R N -0.184 120.324 120.500 0.012 0.000 2.789 43 R HA 0.342 4.681 4.340 -0.001 0.000 0.279 43 R C -0.864 175.438 176.300 0.003 0.000 1.010 43 R CA -0.512 55.593 56.100 0.008 0.000 0.855 43 R CB -0.233 30.070 30.300 0.006 0.000 1.312 43 R HN 0.209 nan 8.270 nan 0.000 0.479 44 N N 0.704 119.405 118.700 0.002 0.000 2.263 44 N HA -0.100 4.640 4.740 -0.001 0.000 0.239 44 N C 0.264 175.772 175.510 -0.003 0.000 1.317 44 N CA 0.409 53.458 53.050 -0.002 0.000 0.909 44 N CB 0.136 38.623 38.487 -0.001 0.000 1.171 44 N HN 0.738 nan 8.380 nan 0.000 0.492 45 N N -0.240 118.457 118.700 -0.005 0.000 2.069 45 N HA -0.230 4.509 4.740 -0.001 0.000 0.191 45 N C 0.007 175.515 175.510 -0.003 0.000 1.031 45 N CA 1.269 54.316 53.050 -0.006 0.000 0.852 45 N CB -0.855 37.627 38.487 -0.008 0.000 1.018 45 N HN 0.690 nan 8.380 nan 0.000 0.423 46 Q N -0.637 119.162 119.800 -0.001 0.000 2.432 46 Q HA 0.315 4.655 4.340 -0.001 0.000 0.264 46 Q C 1.207 177.208 176.000 0.002 0.000 1.035 46 Q CA 0.368 56.171 55.803 0.001 0.000 0.908 46 Q CB 0.271 29.011 28.738 0.003 0.000 1.280 46 Q HN 0.509 nan 8.270 nan 0.000 0.455 47 G N 1.494 110.295 108.800 0.003 0.000 2.990 47 G HA2 -0.086 3.873 3.960 -0.001 0.000 0.206 47 G HA3 -0.086 3.873 3.960 -0.001 0.000 0.206 47 G C 0.270 175.172 174.900 0.004 0.000 1.169 47 G CA -0.044 45.057 45.100 0.003 0.000 0.819 47 G HN 0.214 nan 8.290 nan 0.000 0.517 48 R N -0.088 120.416 120.500 0.006 0.000 2.517 48 R HA 0.521 4.861 4.340 -0.001 0.000 0.250 48 R C 0.392 176.696 176.300 0.007 0.000 1.213 48 R CA -0.731 55.374 56.100 0.008 0.000 1.146 48 R CB 0.320 30.630 30.300 0.016 0.000 1.279 48 R HN 0.293 nan 8.270 nan 0.000 0.597 49 I N -2.767 117.808 120.570 0.008 0.000 2.436 49 I HA 0.312 4.482 4.170 -0.001 0.000 0.289 49 I C 0.736 176.867 176.117 0.024 0.000 1.010 49 I CA -0.532 60.770 61.300 0.004 0.000 1.098 49 I CB 2.240 40.226 38.000 -0.022 0.000 1.266 49 I HN 0.488 nan 8.210 nan 0.000 0.434 50 T N 3.933 118.500 114.554 0.022 0.000 3.015 50 T HA 0.233 4.582 4.350 -0.001 0.000 0.250 50 T C 0.457 175.182 174.700 0.041 0.000 1.057 50 T CA 0.433 62.552 62.100 0.031 0.000 1.066 50 T CB 0.175 69.047 68.868 0.006 0.000 0.959 50 T HN 0.450 nan 8.240 nan 0.000 0.488 51 V N 3.701 123.633 119.914 0.030 0.000 2.325 51 V HA 0.500 4.619 4.120 -0.001 0.000 0.280 51 V C 0.021 176.109 176.094 -0.010 0.000 1.016 51 V CA -1.163 61.163 62.300 0.044 0.000 0.818 51 V CB 0.778 32.633 31.823 0.053 0.000 1.019 51 V HN 0.337 nan 8.190 nan 0.000 0.434 52 R N 3.236 123.690 120.500 -0.077 0.000 2.758 52 R HA 0.160 4.499 4.340 -0.001 0.000 0.263 52 R C 0.045 176.130 176.300 -0.359 0.000 1.010 52 R CA 0.039 55.838 56.100 -0.501 0.000 1.114 52 R CB -0.096 29.644 30.300 -0.934 0.000 0.985 52 R HN 0.628 nan 8.270 nan 0.000 0.439 53 F N -0.834 119.117 119.950 0.001 0.000 2.943 53 F HA -0.266 4.261 4.527 -0.001 0.000 0.258 53 F C 0.076 175.908 175.800 0.054 0.000 0.995 53 F CA 0.546 58.551 58.000 0.008 0.000 0.896 53 F CB -1.151 37.833 39.000 -0.027 0.000 0.821 53 F HN 0.451 nan 8.300 nan 0.000 0.828 54 R N 1.030 121.605 120.500 0.124 0.000 2.576 54 R HA 0.718 5.058 4.340 -0.001 0.000 0.283 54 R C 0.376 176.726 176.300 0.084 0.000 1.493 54 R CA 0.068 56.235 56.100 0.112 0.000 1.170 54 R CB 1.389 31.742 30.300 0.089 0.000 1.189 54 R HN 0.501 nan 8.270 nan 0.000 0.542 55 G N -0.550 108.308 108.800 0.098 0.000 2.548 55 G HA2 0.535 4.494 3.960 -0.001 0.000 0.301 55 G HA3 0.535 4.494 3.960 -0.001 0.000 0.301 55 G C -0.227 174.730 174.900 0.095 0.000 1.349 55 G CA 0.053 45.202 45.100 0.082 0.000 0.792 55 G HN 0.616 nan 8.290 nan 0.000 0.481 56 G N -1.638 107.213 108.800 0.086 0.000 2.801 56 G HA2 0.488 4.448 3.960 -0.001 0.000 0.244 56 G HA3 0.488 4.448 3.960 -0.001 0.000 0.244 56 G C 1.035 176.009 174.900 0.123 0.000 1.385 56 G CA 1.157 46.317 45.100 0.100 0.000 0.894 56 G HN 2.896 nan 8.290 nan 0.000 0.562 57 G N -1.891 107.004 108.800 0.157 0.000 2.225 57 G HA2 0.553 4.513 3.960 -0.001 0.000 0.203 57 G HA3 0.553 4.513 3.960 -0.001 0.000 0.203 57 G C -0.549 174.490 174.900 0.231 0.000 1.335 57 G CA 0.657 45.881 45.100 0.207 0.000 1.183 57 G HN 2.377 nan 8.290 nan 0.000 0.488 58 H N 0.239 119.375 119.070 0.110 0.000 2.851 58 H HA 0.707 5.262 4.556 -0.001 0.000 0.372 58 H C -0.093 175.272 175.328 0.061 0.000 1.158 58 H CA -0.663 55.427 56.048 0.071 0.000 1.159 58 H CB 1.866 31.666 29.762 0.064 0.000 1.757 58 H HN 0.556 nan 8.280 nan 0.000 0.546 59 K N 2.468 122.663 120.400 -0.343 0.000 2.511 59 K HA 0.089 4.408 4.320 -0.001 0.000 0.280 59 K C -0.674 175.989 176.600 0.105 0.000 1.008 59 K CA 0.552 56.766 56.287 -0.122 0.000 1.050 59 K CB 0.248 32.618 32.500 -0.216 0.000 0.889 59 K HN 0.549 nan 8.250 nan 0.000 0.484 60 R N 4.091 124.652 120.500 0.103 0.000 2.502 60 R HA 0.321 4.660 4.340 -0.001 0.000 0.300 60 R C -1.228 175.143 176.300 0.117 0.000 0.984 60 R CA -1.091 55.095 56.100 0.143 0.000 0.882 60 R CB 0.988 31.380 30.300 0.153 0.000 1.180 60 R HN 0.304 nan 8.270 nan 0.000 0.444 61 L N 3.803 125.097 121.223 0.118 0.000 2.276 61 L HA 0.316 4.655 4.340 -0.001 0.000 0.286 61 L C -0.175 176.778 176.870 0.138 0.000 1.061 61 L CA -0.332 54.572 54.840 0.106 0.000 0.807 61 L CB 0.380 42.483 42.059 0.072 0.000 1.177 61 L HN 0.480 nan 8.230 nan 0.000 0.429 62 Y N 4.110 124.419 120.300 0.015 0.000 2.299 62 Y HA 0.488 5.038 4.550 -0.000 0.000 0.335 62 Y C 0.010 175.905 175.900 -0.008 0.000 1.287 62 Y CA -0.389 57.713 58.100 0.004 0.000 1.424 62 Y CB 0.638 39.088 38.460 -0.018 0.000 1.326 62 Y HN 0.515 nan 8.280 nan 0.000 0.567 63 R N 4.487 124.343 120.500 -1.074 0.000 2.502 63 R HA 0.307 4.647 4.340 -0.001 0.000 0.298 63 R C -1.669 174.008 176.300 -1.039 0.000 1.018 63 R CA -0.839 54.804 56.100 -0.762 0.000 0.899 63 R CB 1.277 31.414 30.300 -0.271 0.000 1.181 63 R HN 0.558 nan 8.270 nan 0.000 0.444 64 I N 4.494 124.682 120.570 -0.637 0.000 2.741 64 I HA -0.048 4.122 4.170 -0.001 0.000 0.288 64 I C 0.200 176.171 176.117 -0.244 0.000 1.192 64 I CA 0.735 61.831 61.300 -0.340 0.000 1.426 64 I CB 0.169 38.056 38.000 -0.190 0.000 1.367 64 I HN 0.374 nan 8.210 nan 0.000 0.563 65 I N 5.314 125.793 120.570 -0.151 0.000 2.404 65 I HA 0.203 4.372 4.170 -0.001 0.000 0.293 65 I C -0.001 176.143 176.117 0.044 0.000 0.992 65 I CA -0.754 60.572 61.300 0.043 0.000 1.149 65 I CB 1.358 39.506 38.000 0.245 0.000 1.315 65 I HN 0.432 nan 8.210 nan 0.000 0.446 66 D N 5.292 125.790 120.400 0.164 0.000 2.344 66 D HA 0.174 4.814 4.640 -0.001 0.000 0.253 66 D C 0.407 176.914 176.300 0.344 0.000 1.255 66 D CA 0.303 54.376 54.000 0.122 0.000 0.894 66 D CB 0.213 41.045 40.800 0.053 0.000 1.067 66 D HN 0.384 nan 8.370 nan 0.000 0.492 67 F N 2.034 121.939 119.950 -0.075 0.000 2.714 67 F HA 0.049 4.575 4.527 -0.001 0.000 0.294 67 F C 1.681 177.408 175.800 -0.122 0.000 1.120 67 F CA -0.260 57.717 58.000 -0.039 0.000 1.398 67 F CB 0.521 39.526 39.000 0.008 0.000 1.120 67 F HN 0.294 nan 8.300 nan 0.000 0.589 68 K N 1.219 121.507 120.400 -0.187 0.000 3.101 68 K HA 0.190 4.510 4.320 -0.001 0.000 0.229 68 K C 0.139 176.123 176.600 -1.026 0.000 1.232 68 K CA -0.486 55.261 56.287 -0.899 0.000 1.210 68 K CB 0.022 31.768 32.500 -1.257 0.000 1.284 68 K HN 0.007 nan 8.250 nan 0.000 0.448 69 R N 1.644 121.932 120.500 -0.353 0.000 2.630 69 R HA -0.102 4.237 4.340 -0.001 0.000 0.286 69 R C -0.781 175.395 176.300 -0.207 0.000 1.391 69 R CA 0.376 56.350 56.100 -0.211 0.000 1.027 69 R CB -0.315 29.991 30.300 0.010 0.000 1.099 69 R HN 0.812 nan 8.270 nan 0.000 0.525 70 W N 1.523 122.636 121.300 -0.313 0.000 0.715 70 W HA 0.161 4.820 4.660 -0.000 0.000 0.144 70 W C 0.230 176.605 176.519 -0.241 0.000 0.632 70 W CA -0.456 56.615 57.345 -0.457 0.000 0.476 70 W CB -0.492 28.390 29.460 -0.963 0.000 0.722 70 W HN 0.225 nan 8.180 nan 0.000 0.376 71 D N 2.261 122.370 120.400 -0.486 0.000 2.228 71 D HA -0.158 4.482 4.640 -0.001 0.000 0.203 71 D C 0.250 176.450 176.300 -0.167 0.000 0.988 71 D CA 1.346 55.146 54.000 -0.332 0.000 0.864 71 D CB 0.190 40.744 40.800 -0.411 0.000 0.928 71 D HN 0.349 nan 8.370 nan 0.000 0.469 72 K N 0.270 120.580 120.400 -0.150 0.000 2.954 72 K HA 0.254 4.574 4.320 -0.001 0.000 0.171 72 K C -0.800 175.818 176.600 0.030 0.000 1.079 72 K CA -0.451 55.781 56.287 -0.091 0.000 0.908 72 K CB 2.241 34.596 32.500 -0.243 0.000 1.142 72 K HN -0.186 nan 8.250 nan 0.000 0.613 73 V N 0.937 120.885 119.914 0.057 0.000 2.673 73 V HA 0.048 4.167 4.120 -0.001 0.000 0.303 73 V C 1.576 177.717 176.094 0.078 0.000 1.046 73 V CA 1.496 63.849 62.300 0.089 0.000 1.126 73 V CB 0.594 32.479 31.823 0.102 0.000 0.934 73 V HN 1.033 nan 8.190 nan 0.000 0.487 74 G N 4.506 113.356 108.800 0.082 0.000 2.708 74 G HA2 -0.237 3.722 3.960 -0.001 0.000 0.229 74 G HA3 -0.237 3.722 3.960 -0.001 0.000 0.229 74 G C 0.289 175.237 174.900 0.081 0.000 1.236 74 G CA 0.106 45.245 45.100 0.065 0.000 0.749 74 G HN 0.565 nan 8.290 nan 0.000 0.515 75 I N 4.607 125.239 120.570 0.103 0.000 2.662 75 I HA 0.202 4.372 4.170 -0.001 0.000 0.285 75 I C -0.978 175.252 176.117 0.188 0.000 1.161 75 I CA -1.570 59.814 61.300 0.140 0.000 1.415 75 I CB 0.136 38.227 38.000 0.151 0.000 1.385 75 I HN 0.204 nan 8.210 nan 0.000 0.552 76 P HA 0.586 nan 4.420 nan 0.000 0.284 76 P C -1.203 176.065 177.300 -0.052 0.000 1.292 76 P CA -0.488 62.632 63.100 0.032 0.000 0.800 76 P CB 1.932 33.644 31.700 0.020 0.000 1.188 77 A N -0.513 122.207 122.820 -0.166 0.000 2.605 77 A HA 0.546 4.866 4.320 -0.001 0.000 0.294 77 A C -1.252 176.245 177.584 -0.146 0.000 1.062 77 A CA -0.606 51.276 52.037 -0.258 0.000 0.682 77 A CB 1.409 19.946 19.000 -0.772 0.000 1.278 77 A HN 0.434 nan 8.150 nan 0.000 0.410 78 K N 2.179 122.534 120.400 -0.074 0.000 2.367 78 K HA 0.461 4.781 4.320 -0.001 0.000 0.263 78 K C -0.663 175.928 176.600 -0.015 0.000 1.000 78 K CA -0.356 55.907 56.287 -0.038 0.000 0.891 78 K CB 1.126 33.612 32.500 -0.023 0.000 1.117 78 K HN 0.589 nan 8.250 nan 0.000 0.443 79 V N 4.252 124.150 119.914 -0.027 0.000 2.486 79 V HA -0.080 4.040 4.120 -0.001 0.000 0.290 79 V C 1.253 177.355 176.094 0.013 0.000 0.991 79 V CA 0.796 63.092 62.300 -0.006 0.000 1.142 79 V CB 0.365 32.177 31.823 -0.017 0.000 0.926 79 V HN 0.838 nan 8.190 nan 0.000 0.472 80 A N 3.985 126.844 122.820 0.066 0.000 2.469 80 A HA 0.804 5.123 4.320 -0.001 0.000 0.245 80 A C 0.716 178.327 177.584 0.044 0.000 1.221 80 A CA 0.563 52.620 52.037 0.035 0.000 0.946 80 A CB 0.420 19.401 19.000 -0.031 0.000 1.049 80 A HN 1.361 nan 8.150 nan 0.000 0.529 81 A N 0.143 122.985 122.820 0.036 0.000 2.582 81 A HA 0.568 4.888 4.320 -0.001 0.000 0.297 81 A C -1.649 175.904 177.584 -0.052 0.000 1.059 81 A CA -0.375 51.664 52.037 0.004 0.000 0.705 81 A CB 0.660 19.678 19.000 0.031 0.000 1.279 81 A HN 0.225 nan 8.150 nan 0.000 0.404 82 I N 2.196 122.740 120.570 -0.044 0.000 2.390 82 I HA 0.408 4.577 4.170 -0.001 0.000 0.283 82 I C 0.213 176.304 176.117 -0.044 0.000 1.016 82 I CA -0.040 61.224 61.300 -0.060 0.000 1.151 82 I CB 0.612 38.600 38.000 -0.020 0.000 1.293 82 I HN 0.787 nan 8.210 nan 0.000 0.458 83 E N 3.892 124.032 120.200 -0.100 0.000 2.285 83 E HA 0.387 4.737 4.350 -0.001 0.000 0.254 83 E C -1.420 175.201 176.600 0.036 0.000 1.011 83 E CA -0.819 55.562 56.400 -0.033 0.000 0.873 83 E CB 2.205 31.858 29.700 -0.079 0.000 1.229 83 E HN 0.434 nan 8.360 nan 0.000 0.422 84 Y N 0.887 121.167 120.300 -0.034 0.000 2.330 84 Y HA 0.237 4.787 4.550 -0.000 0.000 0.336 84 Y C -1.039 174.861 175.900 0.000 0.000 1.036 84 Y CA -0.447 57.647 58.100 -0.010 0.000 1.125 84 Y CB 1.228 39.667 38.460 -0.035 0.000 1.194 84 Y HN 0.365 nan 8.280 nan 0.000 0.469 85 D N 8.323 128.406 120.400 -0.527 0.000 2.464 85 D HA 0.327 4.967 4.640 -0.001 0.000 0.243 85 D C -2.282 173.751 176.300 -0.445 0.000 1.104 85 D CA -2.272 51.539 54.000 -0.314 0.000 0.883 85 D CB 1.330 42.033 40.800 -0.162 0.000 1.050 85 D HN 0.311 nan 8.370 nan 0.000 0.524 86 P HA 0.054 nan 4.420 nan 0.000 0.285 86 P C -0.305 177.020 177.300 0.042 0.000 1.521 86 P CA 0.229 63.327 63.100 -0.004 0.000 0.792 86 P CB 0.303 32.136 31.700 0.222 0.000 1.613 87 N N 0.007 118.709 118.700 0.002 0.000 2.266 87 N HA 0.064 4.803 4.740 -0.001 0.000 0.217 87 N C 0.739 176.289 175.510 0.066 0.000 1.211 87 N CA 0.176 53.278 53.050 0.088 0.000 0.881 87 N CB 0.846 39.443 38.487 0.184 0.000 1.153 87 N HN 0.368 nan 8.380 nan 0.000 0.489 88 R N -0.809 119.687 120.500 -0.007 0.000 2.799 88 R HA 0.529 4.869 4.340 -0.001 0.000 0.270 88 R C 0.757 176.989 176.300 -0.113 0.000 1.010 88 R CA -0.404 55.689 56.100 -0.013 0.000 0.916 88 R CB 0.853 31.178 30.300 0.043 0.000 1.228 88 R HN -0.120 nan 8.270 nan 0.000 0.469 89 S N 0.882 116.502 115.700 -0.133 0.000 2.353 89 S HA -0.132 4.337 4.470 -0.001 0.000 0.222 89 S C 1.357 175.780 174.600 -0.295 0.000 1.035 89 S CA 0.745 58.756 58.200 -0.315 0.000 1.025 89 S CB -0.598 62.451 63.200 -0.253 0.000 0.902 89 S HN 0.782 nan 8.310 nan 0.000 0.440 90 A N 2.634 125.356 122.820 -0.165 0.000 2.281 90 A HA 0.555 4.875 4.320 -0.001 0.000 0.271 90 A C 0.608 178.115 177.584 -0.128 0.000 1.196 90 A CA -0.530 51.432 52.037 -0.125 0.000 0.807 90 A CB 0.174 19.121 19.000 -0.089 0.000 1.138 90 A HN 0.599 nan 8.150 nan 0.000 0.506 91 R N -0.963 119.481 120.500 -0.094 0.000 2.778 91 R HA 0.529 4.869 4.340 -0.001 0.000 0.277 91 R C -0.803 175.445 176.300 -0.087 0.000 0.977 91 R CA -0.697 55.346 56.100 -0.095 0.000 0.950 91 R CB 1.240 31.517 30.300 -0.038 0.000 1.165 91 R HN 0.720 nan 8.270 nan 0.000 0.474 92 I N -1.195 119.304 120.570 -0.119 0.000 2.834 92 I HA 0.615 4.784 4.170 -0.001 0.000 0.305 92 I C -0.263 175.726 176.117 -0.214 0.000 1.008 92 I CA -0.397 60.808 61.300 -0.158 0.000 1.273 92 I CB 1.437 39.293 38.000 -0.240 0.000 1.432 92 I HN 0.623 nan 8.210 nan 0.000 0.557 93 A N 5.943 128.635 122.820 -0.214 0.000 2.483 93 A HA 0.468 4.787 4.320 -0.001 0.000 0.308 93 A C -0.558 176.899 177.584 -0.211 0.000 1.291 93 A CA -0.590 51.342 52.037 -0.174 0.000 0.774 93 A CB 0.411 19.371 19.000 -0.067 0.000 1.134 93 A HN 0.850 nan 8.150 nan 0.000 0.471 94 L N 4.941 125.967 121.223 -0.328 0.000 2.530 94 L HA 0.369 4.709 4.340 -0.001 0.000 0.273 94 L C -1.262 175.621 176.870 0.022 0.000 1.141 94 L CA 0.175 54.920 54.840 -0.158 0.000 0.905 94 L CB -0.111 41.884 42.059 -0.107 0.000 1.202 94 L HN 0.562 nan 8.230 nan 0.000 0.473 95 L N 3.773 125.027 121.223 0.052 0.000 2.346 95 L HA 0.488 4.828 4.340 -0.001 0.000 0.276 95 L C -0.516 176.359 176.870 0.009 0.000 1.006 95 L CA -0.795 54.057 54.840 0.020 0.000 0.817 95 L CB 1.119 43.117 42.059 -0.101 0.000 1.272 95 L HN 0.361 nan 8.230 nan 0.000 0.421 96 H N 2.020 121.067 119.070 -0.038 0.000 2.741 96 H HA 0.402 4.958 4.556 -0.000 0.000 0.282 96 H C -1.061 174.255 175.328 -0.021 0.000 1.122 96 H CA 0.013 56.073 56.048 0.019 0.000 1.293 96 H CB 0.109 29.883 29.762 0.020 0.000 1.415 96 H HN 0.476 nan 8.280 nan 0.000 0.472 97 Y N 2.743 123.078 120.300 0.059 0.000 2.569 97 Y HA -0.092 4.458 4.550 -0.001 0.000 0.332 97 Y C 1.752 177.686 175.900 0.055 0.000 1.120 97 Y CA -0.202 57.924 58.100 0.043 0.000 1.416 97 Y CB 0.567 39.031 38.460 0.006 0.000 1.210 97 Y HN 0.563 nan 8.280 nan 0.000 0.528 98 V N -0.327 119.684 119.914 0.163 0.000 2.546 98 V HA -0.310 3.809 4.120 -0.001 0.000 0.254 98 V C 1.837 177.999 176.094 0.113 0.000 1.076 98 V CA 2.132 64.502 62.300 0.116 0.000 1.087 98 V CB -0.302 31.567 31.823 0.077 0.000 0.674 98 V HN 0.797 nan 8.190 nan 0.000 0.470 99 D N 1.871 122.354 120.400 0.138 0.000 2.172 99 D HA -0.052 4.587 4.640 -0.001 0.000 0.196 99 D C 1.743 178.082 176.300 0.065 0.000 0.999 99 D CA 2.459 56.511 54.000 0.087 0.000 0.856 99 D CB -0.508 40.332 40.800 0.066 0.000 0.934 99 D HN 0.904 nan 8.370 nan 0.000 0.453 100 G N -0.378 108.476 108.800 0.091 0.000 2.183 100 G HA2 -0.187 3.772 3.960 -0.001 0.000 0.168 100 G HA3 -0.187 3.772 3.960 -0.001 0.000 0.168 100 G C -0.053 174.873 174.900 0.043 0.000 1.008 100 G CA 0.251 45.391 45.100 0.067 0.000 0.677 100 G HN 0.479 nan 8.290 nan 0.000 0.498 101 E N 1.132 121.361 120.200 0.049 0.000 2.191 101 E HA 0.685 5.035 4.350 -0.001 0.000 0.274 101 E C -0.055 176.570 176.600 0.042 0.000 0.948 101 E CA -0.658 55.736 56.400 -0.009 0.000 0.802 101 E CB 0.673 30.300 29.700 -0.122 0.000 1.137 101 E HN 0.231 nan 8.360 nan 0.000 0.397 102 K N 4.304 124.682 120.400 -0.038 0.000 2.274 102 K HA 0.564 4.883 4.320 -0.001 0.000 0.262 102 K C -0.372 176.227 176.600 -0.002 0.000 0.961 102 K CA -0.956 55.288 56.287 -0.072 0.000 0.833 102 K CB 1.559 33.939 32.500 -0.199 0.000 1.102 102 K HN 0.398 nan 8.250 nan 0.000 0.436 103 R N 1.661 122.240 120.500 0.131 0.000 2.855 103 R HA 0.432 4.771 4.340 -0.001 0.000 0.266 103 R C -1.051 175.474 176.300 0.376 0.000 1.034 103 R CA -0.959 55.239 56.100 0.163 0.000 0.944 103 R CB 0.858 31.277 30.300 0.200 0.000 1.219 103 R HN 0.418 nan 8.270 nan 0.000 0.474 104 Y N 0.395 120.707 120.300 0.020 0.000 2.468 104 Y HA 0.643 5.192 4.550 -0.001 0.000 0.342 104 Y C 0.153 176.093 175.900 0.067 0.000 1.021 104 Y CA -1.415 56.697 58.100 0.021 0.000 1.079 104 Y CB 1.716 40.162 38.460 -0.024 0.000 1.226 104 Y HN 0.471 nan 8.280 nan 0.000 0.460 105 I N 3.925 124.598 120.570 0.172 0.000 2.722 105 I HA 0.341 4.511 4.170 -0.001 0.000 0.292 105 I C -1.030 175.141 176.117 0.090 0.000 1.267 105 I CA -1.435 59.958 61.300 0.154 0.000 1.036 105 I CB 1.304 39.383 38.000 0.132 0.000 1.281 105 I HN 0.468 nan 8.210 nan 0.000 0.423 106 I N 5.802 126.436 120.570 0.105 0.000 3.197 106 I HA 0.081 4.251 4.170 -0.001 0.000 0.293 106 I C 0.903 177.028 176.117 0.013 0.000 1.227 106 I CA 0.412 61.739 61.300 0.046 0.000 1.369 106 I CB -1.062 36.957 38.000 0.032 0.000 1.441 106 I HN 0.502 nan 8.210 nan 0.000 0.539 107 A N 9.103 131.906 122.820 -0.029 0.000 2.526 107 A HA 0.335 4.655 4.320 -0.001 0.000 0.267 107 A C -1.798 175.741 177.584 -0.076 0.000 1.095 107 A CA -0.812 51.201 52.037 -0.040 0.000 0.775 107 A CB -0.952 18.016 19.000 -0.053 0.000 1.036 107 A HN 0.713 nan 8.150 nan 0.000 0.510 108 P HA 0.089 nan 4.420 nan 0.000 0.277 108 P C -0.494 176.754 177.300 -0.087 0.000 1.240 108 P CA -0.474 62.524 63.100 -0.170 0.000 0.798 108 P CB 0.802 32.475 31.700 -0.044 0.000 0.979 109 D N 1.394 121.734 120.400 -0.099 0.000 2.458 109 D HA 0.085 4.724 4.640 -0.001 0.000 0.243 109 D C 0.978 177.267 176.300 -0.018 0.000 1.146 109 D CA 0.997 54.969 54.000 -0.047 0.000 0.877 109 D CB -0.129 40.645 40.800 -0.043 0.000 1.176 109 D HN 0.716 nan 8.370 nan 0.000 0.461 110 G N 3.041 111.836 108.800 -0.008 0.000 2.140 110 G HA2 -0.165 3.794 3.960 -0.001 0.000 0.211 110 G HA3 -0.165 3.794 3.960 -0.001 0.000 0.211 110 G C -0.239 174.664 174.900 0.005 0.000 1.013 110 G CA -0.136 44.965 45.100 0.002 0.000 0.705 110 G HN 0.501 nan 8.290 nan 0.000 0.508 111 L N 0.342 121.565 121.223 0.000 0.000 2.307 111 L HA 0.790 5.130 4.340 -0.001 0.000 0.284 111 L C -0.261 176.608 176.870 -0.001 0.000 1.023 111 L CA -0.408 54.432 54.840 0.001 0.000 0.810 111 L CB 1.519 43.577 42.059 -0.001 0.000 1.231 111 L HN 0.327 nan 8.230 nan 0.000 0.423 112 Q N 2.760 122.560 119.800 -0.001 0.000 2.356 112 Q HA 0.412 4.751 4.340 -0.001 0.000 0.270 112 Q C -0.544 175.453 176.000 -0.006 0.000 1.058 112 Q CA -0.620 55.181 55.803 -0.002 0.000 0.802 112 Q CB 2.501 31.238 28.738 -0.001 0.000 1.303 112 Q HN 0.378 nan 8.270 nan 0.000 0.444 113 V N 2.819 122.730 119.914 -0.006 0.000 2.442 113 V HA 0.269 4.388 4.120 -0.001 0.000 0.272 113 V C 1.119 177.205 176.094 -0.013 0.000 0.989 113 V CA 1.922 64.216 62.300 -0.009 0.000 1.123 113 V CB -0.595 31.223 31.823 -0.008 0.000 1.008 113 V HN 1.083 nan 8.190 nan 0.000 0.469 114 G N 3.444 112.235 108.800 -0.015 0.000 3.382 114 G HA2 -0.103 3.857 3.960 -0.001 0.000 0.214 114 G HA3 -0.103 3.857 3.960 -0.001 0.000 0.214 114 G C 0.167 175.057 174.900 -0.016 0.000 1.025 114 G CA -0.529 44.561 45.100 -0.017 0.000 0.869 114 G HN 0.528 nan 8.290 nan 0.000 0.458 115 Q N 0.505 120.297 119.800 -0.013 0.000 2.333 115 Q HA 0.256 4.596 4.340 -0.001 0.000 0.299 115 Q C 0.057 176.045 176.000 -0.020 0.000 1.067 115 Q CA 0.500 56.296 55.803 -0.011 0.000 0.943 115 Q CB 0.599 29.334 28.738 -0.006 0.000 1.233 115 Q HN 0.342 nan 8.270 nan 0.000 0.401 116 Q N 2.455 122.245 119.800 -0.017 0.000 2.472 116 Q HA 0.255 4.595 4.340 -0.001 0.000 0.227 116 Q C -1.147 174.837 176.000 -0.027 0.000 1.156 116 Q CA -0.124 55.665 55.803 -0.024 0.000 0.924 116 Q CB 0.656 29.386 28.738 -0.014 0.000 1.354 116 Q HN 0.472 nan 8.270 nan 0.000 0.525 117 V N 4.118 124.002 119.914 -0.049 0.000 2.904 117 V HA 0.798 4.917 4.120 -0.001 0.000 0.305 117 V C -0.667 175.392 176.094 -0.058 0.000 1.067 117 V CA -0.204 62.069 62.300 -0.045 0.000 1.044 117 V CB 1.674 33.464 31.823 -0.055 0.000 1.050 117 V HN 0.584 nan 8.190 nan 0.000 0.475 118 V N 4.232 124.139 119.914 -0.012 0.000 3.279 118 V HA 0.923 5.043 4.120 -0.001 0.000 0.296 118 V C -0.839 175.298 176.094 0.072 0.000 1.470 118 V CA 0.042 62.356 62.300 0.025 0.000 1.065 118 V CB 2.174 34.016 31.823 0.032 0.000 1.124 118 V HN 1.523 nan 8.190 nan 0.000 0.461 119 A N 0.987 123.876 122.820 0.114 0.000 2.479 119 A HA 1.075 5.394 4.320 -0.001 0.000 0.296 119 A C -0.085 177.590 177.584 0.153 0.000 1.121 119 A CA -0.153 51.976 52.037 0.153 0.000 0.743 119 A CB 1.793 20.896 19.000 0.172 0.000 1.323 119 A HN 2.661 nan 8.150 nan 0.000 0.415 120 G N 0.054 108.982 108.800 0.215 0.000 2.379 120 G HA2 0.307 4.267 3.960 -0.001 0.000 0.609 120 G HA3 0.307 4.267 3.960 -0.001 0.000 0.609 120 G C -2.667 172.202 174.900 -0.051 0.000 1.484 120 G CA -0.128 45.056 45.100 0.140 0.000 0.921 120 G HN 0.419 nan 8.290 nan 0.000 0.658 121 P HA -0.055 nan 4.420 nan 0.000 0.220 121 P C 1.375 178.271 177.300 -0.673 0.000 1.144 121 P CA 1.847 64.483 63.100 -0.772 0.000 0.800 121 P CB 0.179 31.393 31.700 -0.810 0.000 0.772 122 D N -0.984 119.244 120.400 -0.287 0.000 2.301 122 D HA 0.033 4.673 4.640 -0.001 0.000 0.206 122 D C 0.803 177.062 176.300 -0.069 0.000 0.979 122 D CA 0.100 54.014 54.000 -0.144 0.000 0.874 122 D CB -1.081 39.678 40.800 -0.069 0.000 0.968 122 D HN -0.003 nan 8.370 nan 0.000 0.510 123 A N 2.476 125.263 122.820 -0.054 0.000 2.613 123 A HA 0.204 4.524 4.320 -0.001 0.000 0.230 123 A C -1.894 175.693 177.584 0.005 0.000 1.051 123 A CA -0.430 51.604 52.037 -0.006 0.000 0.754 123 A CB -0.571 18.441 19.000 0.020 0.000 0.979 123 A HN 0.237 nan 8.150 nan 0.000 0.510 124 P HA 0.237 nan 4.420 nan 0.000 0.275 124 P C -0.447 176.871 177.300 0.030 0.000 1.228 124 P CA -0.305 62.810 63.100 0.025 0.000 0.786 124 P CB 0.540 32.252 31.700 0.021 0.000 0.927 125 I N 0.874 121.464 120.570 0.035 0.000 3.309 125 I HA 0.072 4.242 4.170 -0.001 0.000 0.287 125 I C 1.531 177.666 176.117 0.030 0.000 1.221 125 I CA 0.531 61.852 61.300 0.036 0.000 1.575 125 I CB -1.504 36.518 38.000 0.038 0.000 1.254 125 I HN 0.351 nan 8.210 nan 0.000 0.600 126 Q N 0.623 120.440 119.800 0.028 0.000 2.414 126 Q HA 0.327 4.667 4.340 -0.001 0.000 0.206 126 Q C -0.112 175.906 176.000 0.030 0.000 1.058 126 Q CA -0.622 55.197 55.803 0.025 0.000 1.025 126 Q CB 1.168 29.919 28.738 0.021 0.000 1.196 126 Q HN 0.213 nan 8.270 nan 0.000 0.586 127 V N 2.049 121.980 119.914 0.029 0.000 2.359 127 V HA 0.259 4.379 4.120 -0.001 0.000 0.248 127 V C 0.545 176.665 176.094 0.044 0.000 1.091 127 V CA 0.963 63.285 62.300 0.036 0.000 1.103 127 V CB -0.499 31.341 31.823 0.029 0.000 1.176 127 V HN 0.964 nan 8.190 nan 0.000 0.488 128 G N 3.782 112.619 108.800 0.061 0.000 2.467 128 G HA2 -0.166 3.794 3.960 -0.001 0.000 0.242 128 G HA3 -0.166 3.794 3.960 -0.001 0.000 0.242 128 G C -0.259 174.673 174.900 0.052 0.000 1.127 128 G CA -0.414 44.734 45.100 0.079 0.000 0.924 128 G HN 0.574 nan 8.290 nan 0.000 0.499 129 N N -0.378 118.347 118.700 0.041 0.000 2.906 129 N HA 0.923 5.663 4.740 -0.001 0.000 0.327 129 N C 0.046 175.583 175.510 0.044 0.000 1.344 129 N CA 0.192 53.266 53.050 0.040 0.000 0.823 129 N CB 1.747 40.257 38.487 0.039 0.000 1.351 129 N HN 1.125 nan 8.380 nan 0.000 0.604 130 A N -0.081 122.788 122.820 0.082 0.000 2.475 130 A HA 0.820 5.139 4.320 -0.001 0.000 0.301 130 A C -1.533 176.179 177.584 0.213 0.000 1.059 130 A CA -0.432 51.689 52.037 0.140 0.000 0.710 130 A CB 0.807 19.912 19.000 0.174 0.000 1.288 130 A HN 0.592 nan 8.150 nan 0.000 0.408 131 L N -1.840 119.520 121.223 0.229 0.000 2.921 131 L HA 0.662 5.001 4.340 -0.001 0.000 0.261 131 L C -3.266 173.434 176.870 -0.282 0.000 0.984 131 L CA -1.703 53.163 54.840 0.043 0.000 0.951 131 L CB 0.434 42.472 42.059 -0.034 0.000 1.495 131 L HN 0.317 nan 8.230 nan 0.000 0.414 132 P HA 0.143 nan 4.420 nan 0.000 0.266 132 P C 0.986 178.193 177.300 -0.154 0.000 1.193 132 P CA 0.011 62.755 63.100 -0.592 0.000 0.770 132 P CB 0.609 32.024 31.700 -0.475 0.000 0.836 133 L N 2.671 123.820 121.223 -0.123 0.000 2.187 133 L HA -0.220 4.119 4.340 -0.001 0.000 0.213 133 L C 2.356 179.188 176.870 -0.063 0.000 1.100 133 L CA 1.470 56.272 54.840 -0.063 0.000 0.765 133 L CB -0.163 41.860 42.059 -0.060 0.000 0.904 133 L HN 0.386 nan 8.230 nan 0.000 0.437 134 R N -0.871 119.578 120.500 -0.086 0.000 2.103 134 R HA -0.200 4.139 4.340 -0.001 0.000 0.242 134 R C 1.812 177.973 176.300 -0.231 0.000 1.142 134 R CA 1.637 57.625 56.100 -0.188 0.000 0.960 134 R CB -0.359 29.786 30.300 -0.259 0.000 0.858 134 R HN 0.286 nan 8.270 nan 0.000 0.439 135 F N 0.464 120.338 119.950 -0.127 0.000 2.765 135 F HA 0.197 4.723 4.527 -0.001 0.000 0.302 135 F C 0.786 176.546 175.800 -0.066 0.000 1.111 135 F CA -0.121 57.826 58.000 -0.089 0.000 1.359 135 F CB 0.107 39.054 39.000 -0.088 0.000 1.097 135 F HN -0.145 nan 8.300 nan 0.000 0.577 136 I N 3.206 123.818 120.570 0.070 0.000 2.406 136 I HA 0.108 4.278 4.170 -0.001 0.000 0.293 136 I C -2.076 174.044 176.117 0.005 0.000 1.101 136 I CA -1.872 59.448 61.300 0.034 0.000 1.334 136 I CB -0.068 37.939 38.000 0.012 0.000 1.421 136 I HN -0.253 nan 8.210 nan 0.000 0.513 137 P HA -0.083 nan 4.420 nan 0.000 0.261 137 P C -0.030 177.265 177.300 -0.008 0.000 1.173 137 P CA -0.015 63.083 63.100 -0.003 0.000 0.760 137 P CB 0.437 32.143 31.700 0.009 0.000 0.783 138 V N 4.048 123.951 119.914 -0.019 0.000 2.694 138 V HA 0.257 4.377 4.120 -0.001 0.000 0.306 138 V C 1.428 177.519 176.094 -0.006 0.000 1.054 138 V CA 1.975 64.266 62.300 -0.016 0.000 1.161 138 V CB -0.326 31.483 31.823 -0.023 0.000 0.916 138 V HN 0.988 nan 8.190 nan 0.000 0.490 139 G N 3.615 112.414 108.800 -0.001 0.000 2.232 139 G HA2 -0.233 3.727 3.960 -0.001 0.000 0.226 139 G HA3 -0.233 3.727 3.960 -0.001 0.000 0.226 139 G C 0.363 175.269 174.900 0.010 0.000 0.996 139 G CA 0.216 45.319 45.100 0.004 0.000 0.626 139 G HN 1.113 nan 8.290 nan 0.000 0.509 140 T N 0.719 115.280 114.554 0.012 0.000 2.698 140 T HA 0.518 4.868 4.350 -0.001 0.000 0.295 140 T C 0.753 175.468 174.700 0.025 0.000 1.007 140 T CA 0.410 62.522 62.100 0.019 0.000 0.980 140 T CB 1.736 70.616 68.868 0.020 0.000 1.036 140 T HN 1.439 nan 8.240 nan 0.000 0.526 141 V N -1.287 118.648 119.914 0.035 0.000 2.667 141 V HA 0.946 5.065 4.120 -0.001 0.000 0.308 141 V C -0.436 175.694 176.094 0.060 0.000 1.048 141 V CA -0.835 61.494 62.300 0.048 0.000 0.928 141 V CB 1.482 33.338 31.823 0.056 0.000 1.004 141 V HN 0.733 nan 8.190 nan 0.000 0.444 142 V N 4.219 124.174 119.914 0.069 0.000 3.023 142 V HA 0.636 4.756 4.120 -0.001 0.000 0.294 142 V C -1.115 175.022 176.094 0.072 0.000 1.324 142 V CA -0.201 62.125 62.300 0.042 0.000 0.979 142 V CB 2.080 33.896 31.823 -0.012 0.000 1.093 142 V HN 1.496 nan 8.190 nan 0.000 0.434 143 H N 3.695 122.773 119.070 0.013 0.000 2.995 143 H HA 0.800 5.355 4.556 -0.001 0.000 0.305 143 H C 0.430 175.750 175.328 -0.013 0.000 1.510 143 H CA -0.402 55.645 56.048 -0.002 0.000 1.376 143 H CB 1.510 31.264 29.762 -0.012 0.000 1.918 143 H HN 2.053 nan 8.280 nan 0.000 0.709 144 A N 0.306 123.164 122.820 0.063 0.000 2.261 144 A HA -0.115 4.205 4.320 -0.001 0.000 0.282 144 A C -0.254 177.291 177.584 -0.065 0.000 1.403 144 A CA 0.780 52.775 52.037 -0.069 0.000 0.753 144 A CB -2.459 16.474 19.000 -0.112 0.000 1.125 144 A HN 0.435 nan 8.150 nan 0.000 0.358 145 V N 1.901 121.810 119.914 -0.009 0.000 2.407 145 V HA 0.274 4.394 4.120 -0.001 0.000 0.278 145 V C 0.787 176.924 176.094 0.071 0.000 1.037 145 V CA -0.183 62.138 62.300 0.034 0.000 0.900 145 V CB 1.594 33.443 31.823 0.043 0.000 0.983 145 V HN 0.739 nan 8.190 nan 0.000 0.459 146 E N 2.861 123.132 120.200 0.120 0.000 2.324 146 E HA 0.100 4.449 4.350 -0.001 0.000 0.271 146 E C 0.517 177.200 176.600 0.138 0.000 1.028 146 E CA -0.484 56.013 56.400 0.161 0.000 0.890 146 E CB 1.138 30.985 29.700 0.244 0.000 1.004 146 E HN 0.596 nan 8.360 nan 0.000 0.431 147 L N 4.781 126.081 121.223 0.130 0.000 1.938 147 L HA -0.039 4.301 4.340 -0.001 0.000 0.212 147 L C 0.314 177.267 176.870 0.139 0.000 1.085 147 L CA 1.751 56.665 54.840 0.125 0.000 0.760 147 L CB -0.138 41.982 42.059 0.101 0.000 0.888 147 L HN 0.601 nan 8.230 nan 0.000 0.433 148 E N 1.016 121.284 120.200 0.113 0.000 2.214 148 E HA 0.293 4.643 4.350 -0.001 0.000 0.274 148 E C -2.348 174.292 176.600 0.067 0.000 0.977 148 E CA -2.426 54.025 56.400 0.085 0.000 0.827 148 E CB 0.704 30.432 29.700 0.047 0.000 1.130 148 E HN 0.195 nan 8.360 nan 0.000 0.394 149 P HA -0.130 nan 4.420 nan 0.000 0.264 149 P C -0.271 177.008 177.300 -0.035 0.000 1.183 149 P CA 0.295 63.377 63.100 -0.031 0.000 0.763 149 P CB 0.508 32.146 31.700 -0.104 0.000 0.807 150 K N 0.896 121.233 120.400 -0.106 0.000 3.584 150 K HA -0.202 4.118 4.320 -0.001 0.000 0.300 150 K C 1.110 177.915 176.600 0.341 0.000 1.285 150 K CA 1.486 57.793 56.287 0.034 0.000 1.008 150 K CB -1.910 30.580 32.500 -0.015 0.000 1.271 150 K HN 0.559 nan 8.250 nan 0.000 0.447 151 K N 0.774 121.315 120.400 0.236 0.000 2.228 151 K HA 0.083 4.403 4.320 -0.001 0.000 0.202 151 K C 0.892 177.638 176.600 0.243 0.000 1.051 151 K CA 0.934 57.341 56.287 0.199 0.000 0.960 151 K CB 0.287 32.862 32.500 0.126 0.000 0.743 151 K HN 0.449 nan 8.250 nan 0.000 0.458 152 G N 0.653 109.652 108.800 0.331 0.000 2.764 152 G HA2 0.128 4.088 3.960 -0.001 0.000 0.678 152 G HA3 0.128 4.088 3.960 -0.001 0.000 0.678 152 G C -0.973 174.094 174.900 0.279 0.000 1.341 152 G CA -0.645 44.645 45.100 0.317 0.000 0.836 152 G HN 0.232 nan 8.290 nan 0.000 0.632 153 A N 1.140 124.115 122.820 0.257 0.000 2.520 153 A HA 0.669 4.988 4.320 -0.001 0.000 0.245 153 A C 1.095 178.723 177.584 0.072 0.000 1.072 153 A CA 0.991 53.093 52.037 0.109 0.000 0.761 153 A CB 0.317 19.297 19.000 -0.035 0.000 1.004 153 A HN 0.916 nan 8.150 nan 0.000 0.499 154 K N 1.201 121.638 120.400 0.062 0.000 2.588 154 K HA 0.173 4.493 4.320 -0.001 0.000 0.216 154 K C -1.036 175.593 176.600 0.047 0.000 1.382 154 K CA -0.172 56.165 56.287 0.083 0.000 1.008 154 K CB 0.376 32.952 32.500 0.126 0.000 1.138 154 K HN 0.521 nan 8.250 nan 0.000 0.619 155 L N 1.418 122.662 121.223 0.034 0.000 2.275 155 L HA 0.460 4.800 4.340 -0.001 0.000 0.288 155 L C -0.057 176.830 176.870 0.029 0.000 1.046 155 L CA -0.112 54.752 54.840 0.040 0.000 0.805 155 L CB 1.312 43.403 42.059 0.053 0.000 1.193 155 L HN 0.250 nan 8.230 nan 0.000 0.426 156 A N 3.825 126.668 122.820 0.037 0.000 2.165 156 A HA -0.170 4.149 4.320 -0.001 0.000 0.272 156 A C 0.731 178.338 177.584 0.039 0.000 1.398 156 A CA 0.690 52.754 52.037 0.046 0.000 0.726 156 A CB -1.297 17.744 19.000 0.068 0.000 1.179 156 A HN 0.824 nan 8.150 nan 0.000 0.327 157 R N -0.140 120.368 120.500 0.014 0.000 2.590 157 R HA 0.479 4.818 4.340 -0.001 0.000 0.410 157 R C 0.493 176.789 176.300 -0.006 0.000 1.010 157 R CA 0.403 56.497 56.100 -0.010 0.000 1.155 157 R CB 0.894 31.164 30.300 -0.050 0.000 1.455 157 R HN 1.264 nan 8.270 nan 0.000 0.567 158 A N 1.410 124.231 122.820 0.002 0.000 2.306 158 A HA 0.697 5.016 4.320 -0.001 0.000 0.314 158 A C 0.392 177.964 177.584 -0.021 0.000 1.164 158 A CA -0.544 51.492 52.037 -0.002 0.000 0.822 158 A CB 0.597 19.613 19.000 0.027 0.000 1.130 158 A HN 0.329 nan 8.150 nan 0.000 0.496 159 A N 1.497 124.290 122.820 -0.044 0.000 2.567 159 A HA 0.417 4.736 4.320 -0.001 0.000 0.263 159 A C 1.461 179.050 177.584 0.008 0.000 1.030 159 A CA 1.056 53.069 52.037 -0.040 0.000 0.833 159 A CB -1.273 17.683 19.000 -0.073 0.000 0.924 159 A HN 2.784 nan 8.150 nan 0.000 0.518 160 G N 2.699 111.487 108.800 -0.020 0.000 2.324 160 G HA2 0.069 4.029 3.960 -0.001 0.000 0.292 160 G HA3 0.069 4.029 3.960 -0.001 0.000 0.292 160 G C 0.251 175.151 174.900 0.000 0.000 1.079 160 G CA 0.959 46.054 45.100 -0.009 0.000 1.026 160 G HN 2.523 nan 8.290 nan 0.000 0.506 161 T N -3.469 111.077 114.554 -0.013 0.000 2.831 161 T HA 0.901 5.251 4.350 -0.001 0.000 0.287 161 T C -0.250 174.463 174.700 0.023 0.000 1.070 161 T CA 0.122 62.229 62.100 0.012 0.000 1.010 161 T CB 2.571 71.453 68.868 0.023 0.000 1.264 161 T HN 1.804 nan 8.240 nan 0.000 0.532 162 S N -1.244 114.485 115.700 0.048 0.000 2.688 162 S HA 0.632 5.102 4.470 -0.001 0.000 0.266 162 S C -2.008 172.631 174.600 0.064 0.000 1.061 162 S CA -0.333 57.915 58.200 0.079 0.000 0.844 162 S CB 0.548 63.797 63.200 0.083 0.000 1.103 162 S HN 1.704 nan 8.310 nan 0.000 0.471 163 A N 1.602 124.462 122.820 0.067 0.000 2.355 163 A HA 0.781 5.100 4.320 -0.001 0.000 0.317 163 A C -0.530 177.080 177.584 0.043 0.000 1.094 163 A CA -0.470 51.597 52.037 0.050 0.000 0.764 163 A CB 1.606 20.635 19.000 0.049 0.000 1.230 163 A HN 0.751 nan 8.150 nan 0.000 0.448 164 Q N 0.469 120.289 119.800 0.034 0.000 2.212 164 Q HA 0.625 4.965 4.340 -0.001 0.000 0.238 164 Q C -1.432 174.581 176.000 0.022 0.000 0.955 164 Q CA -0.566 55.254 55.803 0.027 0.000 0.906 164 Q CB 1.007 29.759 28.738 0.023 0.000 1.215 164 Q HN 0.625 nan 8.270 nan 0.000 0.478 165 I N 2.558 123.137 120.570 0.016 0.000 2.390 165 I HA 0.118 4.288 4.170 -0.001 0.000 0.283 165 I C -0.199 175.921 176.117 0.004 0.000 1.016 165 I CA -0.029 61.277 61.300 0.010 0.000 1.151 165 I CB 1.615 39.617 38.000 0.004 0.000 1.293 165 I HN 0.568 nan 8.210 nan 0.000 0.458 166 Q N 4.005 123.808 119.800 0.004 0.000 2.282 166 Q HA 0.505 4.844 4.340 -0.001 0.000 0.205 166 Q C 0.504 176.500 176.000 -0.007 0.000 0.915 166 Q CA 0.251 56.054 55.803 -0.000 0.000 0.949 166 Q CB 0.307 29.046 28.738 0.002 0.000 1.035 166 Q HN 0.895 nan 8.270 nan 0.000 0.484 167 G N -0.235 108.559 108.800 -0.010 0.000 2.555 167 G HA2 -0.119 3.840 3.960 -0.001 0.000 0.686 167 G HA3 -0.119 3.840 3.960 -0.001 0.000 0.686 167 G C -1.151 173.736 174.900 -0.022 0.000 1.275 167 G CA -1.141 43.948 45.100 -0.019 0.000 0.871 167 G HN 0.170 nan 8.290 nan 0.000 0.603 168 R N 0.003 120.482 120.500 -0.034 0.000 2.608 168 R HA 0.849 5.189 4.340 -0.001 0.000 0.255 168 R C 0.254 176.536 176.300 -0.030 0.000 1.086 168 R CA -0.301 55.776 56.100 -0.039 0.000 1.125 168 R CB 1.013 31.273 30.300 -0.067 0.000 1.193 168 R HN 0.825 nan 8.270 nan 0.000 0.553 169 E N -0.137 120.050 120.200 -0.023 0.000 2.651 169 E HA 0.303 4.653 4.350 -0.001 0.000 0.360 169 E C -0.387 176.217 176.600 0.005 0.000 0.932 169 E CA 0.272 56.662 56.400 -0.018 0.000 0.761 169 E CB 0.203 29.888 29.700 -0.024 0.000 1.462 169 E HN 0.745 nan 8.360 nan 0.000 0.392 170 G N 4.246 113.041 108.800 -0.009 0.000 2.547 170 G HA2 -0.347 3.612 3.960 -0.001 0.000 0.271 170 G HA3 -0.347 3.612 3.960 -0.001 0.000 0.271 170 G C 0.389 175.285 174.900 -0.007 0.000 1.209 170 G CA 0.337 45.442 45.100 0.009 0.000 0.959 170 G HN 0.611 nan 8.290 nan 0.000 0.563 171 D N 0.000 120.420 120.400 0.033 0.000 2.371 171 D HA 0.193 4.833 4.640 -0.001 0.000 0.221 171 D C 0.910 177.023 176.300 -0.312 0.000 0.986 171 D CA 1.036 54.971 54.000 -0.108 0.000 0.899 171 D CB -0.025 40.778 40.800 0.003 0.000 0.902 171 D HN 0.374 nan 8.370 nan 0.000 0.530 172 Y N -0.988 119.245 120.300 -0.112 0.000 2.596 172 Y HA 0.482 5.032 4.550 -0.001 0.000 0.326 172 Y C 0.064 175.902 175.900 -0.103 0.000 1.167 172 Y CA -1.113 56.928 58.100 -0.097 0.000 1.246 172 Y CB 1.850 40.288 38.460 -0.036 0.000 1.347 172 Y HN -0.349 nan 8.280 nan 0.000 0.515 173 V N 2.261 122.244 119.914 0.114 0.000 2.817 173 V HA 0.470 4.589 4.120 -0.001 0.000 0.303 173 V C -1.466 174.664 176.094 0.059 0.000 1.151 173 V CA -0.758 61.563 62.300 0.036 0.000 0.929 173 V CB 1.454 33.261 31.823 -0.027 0.000 1.030 173 V HN 0.564 nan 8.190 nan 0.000 0.427 174 I N 6.727 127.315 120.570 0.031 0.000 2.529 174 I HA 0.425 4.595 4.170 -0.001 0.000 0.284 174 I C 0.225 176.360 176.117 0.030 0.000 1.082 174 I CA 0.554 61.871 61.300 0.030 0.000 1.406 174 I CB 1.043 39.048 38.000 0.009 0.000 1.405 174 I HN 0.555 nan 8.210 nan 0.000 0.548 175 L N 5.340 126.587 121.223 0.040 0.000 2.279 175 L HA 0.632 4.972 4.340 -0.001 0.000 0.262 175 L C -0.254 176.637 176.870 0.035 0.000 1.019 175 L CA -1.246 53.617 54.840 0.039 0.000 0.823 175 L CB 1.897 43.986 42.059 0.051 0.000 1.358 175 L HN 0.454 nan 8.230 nan 0.000 0.432 176 R N 1.694 122.214 120.500 0.033 0.000 2.363 176 R HA 0.455 4.795 4.340 -0.001 0.000 0.297 176 R C -1.352 174.969 176.300 0.036 0.000 1.208 176 R CA -0.359 55.760 56.100 0.031 0.000 1.121 176 R CB 0.087 30.402 30.300 0.026 0.000 1.124 176 R HN 0.452 nan 8.270 nan 0.000 0.561 177 L N 6.008 127.254 121.223 0.038 0.000 2.485 177 L HA 0.218 4.558 4.340 -0.001 0.000 0.275 177 L C -1.244 175.647 176.870 0.037 0.000 1.207 177 L CA -1.721 53.143 54.840 0.041 0.000 0.855 177 L CB 0.602 42.686 42.059 0.042 0.000 1.114 177 L HN 0.438 nan 8.230 nan 0.000 0.485 178 P HA -0.167 nan 4.420 nan 0.000 0.219 178 P C 1.411 178.730 177.300 0.032 0.000 1.144 178 P CA 1.105 64.226 63.100 0.035 0.000 0.806 178 P CB 0.263 31.986 31.700 0.038 0.000 0.771 179 S N -1.834 113.886 115.700 0.032 0.000 2.348 179 S HA 0.034 4.504 4.470 -0.001 0.000 0.221 179 S C 1.839 176.455 174.600 0.026 0.000 1.033 179 S CA 1.758 59.976 58.200 0.029 0.000 1.010 179 S CB -0.773 62.445 63.200 0.030 0.000 0.891 179 S HN 0.388 nan 8.310 nan 0.000 0.442 180 G N 0.134 108.950 108.800 0.026 0.000 2.935 180 G HA2 -0.080 3.879 3.960 -0.001 0.000 0.213 180 G HA3 -0.080 3.879 3.960 -0.001 0.000 0.213 180 G C -0.237 174.677 174.900 0.023 0.000 0.984 180 G CA -0.487 44.626 45.100 0.023 0.000 0.790 180 G HN 0.392 nan 8.290 nan 0.000 0.538 181 E N -0.112 120.104 120.200 0.026 0.000 2.442 181 E HA 0.401 4.751 4.350 -0.001 0.000 0.260 181 E C -0.140 176.476 176.600 0.028 0.000 1.148 181 E CA 0.428 56.844 56.400 0.027 0.000 0.976 181 E CB 0.540 30.259 29.700 0.032 0.000 0.967 181 E HN 0.274 nan 8.360 nan 0.000 0.454 182 L N 2.664 123.903 121.223 0.026 0.000 2.481 182 L HA 0.313 4.653 4.340 -0.001 0.000 0.255 182 L C -0.048 176.838 176.870 0.027 0.000 1.192 182 L CA -0.522 54.332 54.840 0.024 0.000 0.924 182 L CB 0.541 42.608 42.059 0.013 0.000 1.179 182 L HN 0.411 nan 8.230 nan 0.000 0.491 183 R N 0.580 121.107 120.500 0.045 0.000 2.674 183 R HA 0.613 4.953 4.340 -0.001 0.000 0.266 183 R C -0.763 175.578 176.300 0.068 0.000 1.016 183 R CA -0.933 55.205 56.100 0.062 0.000 1.062 183 R CB 1.543 31.899 30.300 0.093 0.000 1.142 183 R HN 0.166 nan 8.270 nan 0.000 0.517 184 K N 1.551 121.987 120.400 0.060 0.000 2.285 184 K HA 0.250 4.569 4.320 -0.001 0.000 0.286 184 K C -0.910 175.863 176.600 0.290 0.000 1.072 184 K CA -0.559 55.767 56.287 0.066 0.000 0.913 184 K CB 1.721 34.084 32.500 -0.228 0.000 1.067 184 K HN 0.284 nan 8.250 nan 0.000 0.479 185 V N 3.170 123.286 119.914 0.337 0.000 2.459 185 V HA 0.087 4.207 4.120 -0.001 0.000 0.295 185 V C 0.072 176.385 176.094 0.365 0.000 1.029 185 V CA -0.975 61.550 62.300 0.376 0.000 0.874 185 V CB 1.006 32.944 31.823 0.191 0.000 0.985 185 V HN 0.751 nan 8.190 nan 0.000 0.438 186 H N 2.955 122.099 119.070 0.124 0.000 2.998 186 H HA 0.178 4.734 4.556 -0.001 0.000 0.353 186 H C 1.307 176.491 175.328 -0.240 0.000 1.099 186 H CA 1.336 57.074 56.048 -0.516 0.000 1.393 186 H CB 1.272 30.704 29.762 -0.551 0.000 1.343 186 H HN 0.704 nan 8.280 nan 0.000 0.609 187 G N 2.325 110.517 108.800 -1.014 0.000 2.394 187 G HA2 -0.172 3.788 3.960 -0.001 0.000 0.214 187 G HA3 -0.172 3.788 3.960 -0.001 0.000 0.214 187 G C 0.950 175.638 174.900 -0.353 0.000 1.176 187 G CA 0.216 44.978 45.100 -0.564 0.000 0.786 187 G HN 0.689 nan 8.290 nan 0.000 0.533 188 E N 0.020 120.025 120.200 -0.324 0.000 2.520 188 E HA -0.014 4.336 4.350 -0.001 0.000 0.201 188 E C 0.159 176.740 176.600 -0.032 0.000 1.122 188 E CA 0.005 56.374 56.400 -0.052 0.000 0.896 188 E CB -0.489 29.286 29.700 0.124 0.000 0.891 188 E HN 0.219 nan 8.360 nan 0.000 0.533 189 C N 1.464 120.762 119.300 -0.004 0.000 2.394 189 C HA 0.248 4.708 4.460 -0.001 0.000 0.362 189 C C 0.619 175.617 174.990 0.014 0.000 1.268 189 C CA -0.891 58.154 59.018 0.045 0.000 1.828 189 C CB -1.229 26.567 27.740 0.094 0.000 2.442 189 C HN 0.214 nan 8.230 nan 0.000 0.549 190 Y N 1.563 121.887 120.300 0.039 0.000 2.357 190 Y HA 0.453 5.003 4.550 -0.001 0.000 0.340 190 Y C 0.722 176.674 175.900 0.088 0.000 1.260 190 Y CA 0.701 58.859 58.100 0.096 0.000 1.425 190 Y CB 0.576 39.178 38.460 0.236 0.000 1.326 190 Y HN 0.822 nan 8.280 nan 0.000 0.580 191 A N 0.948 123.885 122.820 0.196 0.000 2.577 191 A HA 0.471 4.790 4.320 -0.001 0.000 0.297 191 A C -1.036 176.547 177.584 -0.002 0.000 1.060 191 A CA -0.678 51.397 52.037 0.064 0.000 0.697 191 A CB 1.170 20.179 19.000 0.014 0.000 1.281 191 A HN 0.543 nan 8.150 nan 0.000 0.402 192 T N 1.385 115.842 114.554 -0.162 0.000 2.733 192 T HA 0.466 4.816 4.350 -0.001 0.000 0.294 192 T C -0.028 174.434 174.700 -0.397 0.000 0.956 192 T CA -0.108 61.836 62.100 -0.260 0.000 0.987 192 T CB 0.134 68.813 68.868 -0.314 0.000 0.920 192 T HN 1.677 nan 8.240 nan 0.000 0.470 193 V N 6.213 126.048 119.914 -0.132 0.000 2.763 193 V HA 0.607 4.727 4.120 -0.001 0.000 0.306 193 V C 0.968 177.104 176.094 0.070 0.000 1.059 193 V CA 1.836 64.115 62.300 -0.035 0.000 1.138 193 V CB -0.017 31.815 31.823 0.015 0.000 0.940 193 V HN 1.453 nan 8.190 nan 0.000 0.489 194 G N 3.894 112.787 108.800 0.155 0.000 2.318 194 G HA2 0.487 4.447 3.960 -0.001 0.000 0.367 194 G HA3 0.487 4.447 3.960 -0.001 0.000 0.367 194 G C -0.589 174.497 174.900 0.310 0.000 1.260 194 G CA -0.217 45.019 45.100 0.226 0.000 1.055 194 G HN 1.978 nan 8.290 nan 0.000 0.484 195 A N -1.226 121.657 122.820 0.105 0.000 2.413 195 A HA 0.899 5.219 4.320 -0.001 0.000 0.307 195 A C 0.278 177.668 177.584 -0.323 0.000 1.087 195 A CA 0.049 52.061 52.037 -0.042 0.000 0.750 195 A CB 1.633 20.626 19.000 -0.011 0.000 1.296 195 A HN 1.977 nan 8.150 nan 0.000 0.423 196 V N 1.620 121.332 119.914 -0.338 0.000 3.032 196 V HA 0.264 4.384 4.120 -0.001 0.000 0.307 196 V C 1.792 177.772 176.094 -0.190 0.000 1.097 196 V CA 0.875 62.968 62.300 -0.344 0.000 1.191 196 V CB 0.529 32.241 31.823 -0.185 0.000 0.964 196 V HN 1.224 nan 8.190 nan 0.000 0.494 197 G N 2.149 110.852 108.800 -0.160 0.000 2.611 197 G HA2 -0.180 3.780 3.960 -0.001 0.000 0.147 197 G HA3 -0.180 3.780 3.960 -0.001 0.000 0.147 197 G C 0.606 175.479 174.900 -0.044 0.000 1.798 197 G CA 0.254 45.303 45.100 -0.087 0.000 0.973 197 G HN 0.883 nan 8.290 nan 0.000 0.416 198 N N 1.410 120.099 118.700 -0.019 0.000 2.211 198 N HA 0.090 4.829 4.740 -0.001 0.000 0.283 198 N C 1.210 176.743 175.510 0.038 0.000 1.393 198 N CA 0.241 53.303 53.050 0.020 0.000 0.954 198 N CB 0.235 38.748 38.487 0.042 0.000 1.349 198 N HN 0.373 nan 8.380 nan 0.000 0.491 199 A N 3.475 126.316 122.820 0.035 0.000 2.095 199 A HA -0.011 4.308 4.320 -0.001 0.000 0.212 199 A C 1.535 179.157 177.584 0.064 0.000 1.162 199 A CA 0.389 52.452 52.037 0.044 0.000 0.753 199 A CB 0.234 19.245 19.000 0.019 0.000 0.840 199 A HN 0.689 nan 8.150 nan 0.000 0.468 200 D N -0.701 119.734 120.400 0.057 0.000 2.378 200 D HA -0.133 4.507 4.640 -0.001 0.000 0.222 200 D C 1.394 177.733 176.300 0.064 0.000 0.980 200 D CA 1.019 55.045 54.000 0.044 0.000 0.907 200 D CB -0.213 40.602 40.800 0.025 0.000 0.899 200 D HN 0.712 nan 8.370 nan 0.000 0.527 201 H N 2.428 121.507 119.070 0.016 0.000 2.319 201 H HA -0.157 4.399 4.556 -0.001 0.000 0.297 201 H C 1.870 177.215 175.328 0.028 0.000 1.097 201 H CA 2.314 58.379 56.048 0.029 0.000 1.285 201 H CB 0.076 29.858 29.762 0.033 0.000 1.368 201 H HN 0.140 nan 8.280 nan 0.000 0.495 202 K N -0.407 119.955 120.400 -0.063 0.000 2.519 202 K HA -0.083 4.237 4.320 -0.001 0.000 0.196 202 K C 0.307 176.839 176.600 -0.113 0.000 1.041 202 K CA 1.569 57.787 56.287 -0.115 0.000 0.954 202 K CB 0.028 32.526 32.500 -0.004 0.000 0.774 202 K HN 0.309 nan 8.250 nan 0.000 0.480 203 N N 1.004 119.649 118.700 -0.092 0.000 2.328 203 N HA 0.169 4.909 4.740 -0.001 0.000 0.247 203 N C -0.862 174.613 175.510 -0.058 0.000 1.165 203 N CA -0.495 52.521 53.050 -0.056 0.000 0.873 203 N CB 0.347 38.820 38.487 -0.023 0.000 1.125 203 N HN 0.284 nan 8.380 nan 0.000 0.513 204 I N -2.071 118.434 120.570 -0.108 0.000 2.532 204 I HA 0.381 4.550 4.170 -0.001 0.000 0.292 204 I C -0.086 176.002 176.117 -0.049 0.000 1.014 204 I CA -1.134 60.126 61.300 -0.067 0.000 1.340 204 I CB 0.772 38.723 38.000 -0.082 0.000 1.422 204 I HN -0.301 nan 8.210 nan 0.000 0.528 205 V N 6.650 126.561 119.914 -0.006 0.000 2.326 205 V HA 0.293 4.413 4.120 -0.001 0.000 0.281 205 V C 1.065 177.154 176.094 -0.008 0.000 1.015 205 V CA -0.548 61.752 62.300 -0.000 0.000 0.823 205 V CB 0.642 32.494 31.823 0.048 0.000 1.009 205 V HN 0.857 nan 8.190 nan 0.000 0.436 206 L N 3.803 125.002 121.223 -0.040 0.000 1.915 206 L HA 0.096 4.436 4.340 -0.001 0.000 0.225 206 L C 1.776 178.595 176.870 -0.084 0.000 1.084 206 L CA 2.285 57.084 54.840 -0.068 0.000 0.788 206 L CB -0.682 41.322 42.059 -0.092 0.000 0.892 206 L HN 0.937 nan 8.230 nan 0.000 0.434 207 G N -0.472 108.272 108.800 -0.094 0.000 2.709 207 G HA2 -0.244 3.715 3.960 -0.001 0.000 0.228 207 G HA3 -0.244 3.715 3.960 -0.001 0.000 0.228 207 G C -0.433 174.388 174.900 -0.131 0.000 1.215 207 G CA -0.000 45.049 45.100 -0.084 0.000 1.003 207 G HN 0.558 nan 8.290 nan 0.000 0.584 208 K N 1.099 121.419 120.400 -0.133 0.000 2.504 208 K HA 0.429 4.748 4.320 -0.001 0.000 0.278 208 K C 1.542 178.005 176.600 -0.227 0.000 1.025 208 K CA 1.036 57.232 56.287 -0.152 0.000 1.093 208 K CB 0.867 33.288 32.500 -0.131 0.000 0.873 208 K HN 1.678 nan 8.250 nan 0.000 0.483 209 A N 4.742 127.455 122.820 -0.179 0.000 1.940 209 A HA -0.236 4.084 4.320 -0.001 0.000 0.221 209 A C 2.355 179.766 177.584 -0.288 0.000 1.190 209 A CA 2.226 54.150 52.037 -0.188 0.000 0.647 209 A CB -1.514 17.411 19.000 -0.125 0.000 0.821 209 A HN 1.062 nan 8.150 nan 0.000 0.457 210 G N -0.572 108.032 108.800 -0.326 0.000 2.597 210 G HA2 -0.380 3.580 3.960 -0.001 0.000 0.222 210 G HA3 -0.380 3.580 3.960 -0.001 0.000 0.222 210 G C 1.709 175.909 174.900 -1.167 0.000 1.135 210 G CA 1.376 46.170 45.100 -0.510 0.000 0.759 210 G HN 0.639 nan 8.290 nan 0.000 0.595 211 R N 0.129 119.875 120.500 -1.258 0.000 2.094 211 R HA -0.101 4.239 4.340 -0.001 0.000 0.239 211 R C 3.108 179.087 176.300 -0.535 0.000 1.137 211 R CA 1.704 57.068 56.100 -1.226 0.000 0.943 211 R CB -0.592 29.328 30.300 -0.632 0.000 0.850 211 R HN 0.367 nan 8.270 nan 0.000 0.433 212 S N 0.370 115.876 115.700 -0.323 0.000 2.380 212 S HA -0.157 4.313 4.470 -0.001 0.000 0.229 212 S C 1.830 176.392 174.600 -0.062 0.000 1.043 212 S CA 1.264 59.388 58.200 -0.128 0.000 1.038 212 S CB -0.198 62.942 63.200 -0.100 0.000 0.872 212 S HN 0.264 nan 8.310 nan 0.000 0.456 213 R N 0.316 120.742 120.500 -0.124 0.000 2.096 213 R HA -0.042 4.297 4.340 -0.001 0.000 0.235 213 R C 1.932 178.356 176.300 0.207 0.000 1.127 213 R CA 0.980 57.097 56.100 0.027 0.000 0.968 213 R CB -0.745 29.571 30.300 0.027 0.000 0.861 213 R HN 0.534 nan 8.270 nan 0.000 0.440 214 W N 1.070 122.416 121.300 0.076 0.000 2.358 214 W HA -0.019 4.641 4.660 -0.000 0.000 0.303 214 W C 1.954 178.538 176.519 0.108 0.000 1.208 214 W CA 0.278 57.680 57.345 0.095 0.000 1.274 214 W CB -1.048 28.453 29.460 0.067 0.000 1.138 214 W HN 0.013 nan 8.180 nan 0.000 0.515 215 L N 0.463 121.865 121.223 0.297 0.000 2.622 215 L HA 0.119 4.458 4.340 -0.001 0.000 0.233 215 L C 1.766 178.744 176.870 0.181 0.000 1.156 215 L CA 1.001 55.972 54.840 0.218 0.000 0.866 215 L CB -1.195 40.963 42.059 0.164 0.000 0.980 215 L HN 0.273 nan 8.230 nan 0.000 0.448 216 G N 0.788 109.698 108.800 0.183 0.000 2.136 216 G HA2 -0.281 3.678 3.960 -0.001 0.000 0.242 216 G HA3 -0.281 3.678 3.960 -0.001 0.000 0.242 216 G C 0.205 175.184 174.900 0.131 0.000 0.989 216 G CA -0.330 44.862 45.100 0.154 0.000 0.682 216 G HN 0.442 nan 8.290 nan 0.000 0.522 217 R N 0.971 121.541 120.500 0.117 0.000 2.204 217 R HA 0.386 4.726 4.340 -0.001 0.000 0.341 217 R C 0.701 177.064 176.300 0.104 0.000 1.035 217 R CA -0.832 55.337 56.100 0.114 0.000 0.887 217 R CB 0.836 31.190 30.300 0.090 0.000 1.114 217 R HN 0.135 nan 8.270 nan 0.000 0.473 218 R N 2.753 123.340 120.500 0.145 0.000 2.827 218 R HA 0.133 4.472 4.340 -0.001 0.000 0.269 218 R C -1.925 174.429 176.300 0.091 0.000 1.048 218 R CA -1.647 54.538 56.100 0.140 0.000 1.173 218 R CB -0.221 30.205 30.300 0.211 0.000 1.070 218 R HN 0.440 nan 8.270 nan 0.000 0.498 219 P HA 0.023 nan 4.420 nan 0.000 0.267 219 P C -0.796 176.336 177.300 -0.279 0.000 1.205 219 P CA 0.284 63.345 63.100 -0.065 0.000 0.765 219 P CB 0.308 31.985 31.700 -0.038 0.000 0.828 220 H N 2.051 120.814 119.070 -0.512 0.000 2.597 220 H HA 0.343 4.898 4.556 -0.001 0.000 0.303 220 H C -0.444 174.459 175.328 -0.708 0.000 1.057 220 H CA -0.757 54.656 56.048 -1.058 0.000 1.261 220 H CB 0.810 30.172 29.762 -0.666 0.000 1.397 220 H HN 0.135 nan 8.280 nan 0.000 0.461 221 V N 7.279 126.757 119.914 -0.728 0.000 2.432 221 V HA 0.248 4.368 4.120 -0.001 0.000 0.271 221 V C 0.043 176.068 176.094 -0.115 0.000 1.046 221 V CA -0.518 61.638 62.300 -0.240 0.000 0.945 221 V CB 0.173 31.939 31.823 -0.096 0.000 0.992 221 V HN 0.872 nan 8.190 nan 0.000 0.471 222 R N 4.854 125.306 120.500 -0.080 0.000 2.638 222 R HA 0.087 4.427 4.340 -0.001 0.000 0.268 222 R C 1.554 177.755 176.300 -0.165 0.000 1.006 222 R CA 0.489 56.532 56.100 -0.094 0.000 1.088 222 R CB 0.163 30.394 30.300 -0.115 0.000 0.950 222 R HN 0.931 nan 8.270 nan 0.000 0.419 223 G N 1.754 110.385 108.800 -0.282 0.000 2.421 223 G HA2 -0.326 3.634 3.960 -0.001 0.000 0.216 223 G HA3 -0.326 3.634 3.960 -0.001 0.000 0.216 223 G C 1.447 176.141 174.900 -0.343 0.000 1.171 223 G CA 0.814 45.544 45.100 -0.617 0.000 0.775 223 G HN 0.697 nan 8.290 nan 0.000 0.543 224 A N 1.197 123.885 122.820 -0.220 0.000 1.948 224 A HA 0.144 4.464 4.320 -0.001 0.000 0.220 224 A C 2.735 180.279 177.584 -0.067 0.000 1.177 224 A CA 2.348 54.330 52.037 -0.092 0.000 0.636 224 A CB -0.724 18.205 19.000 -0.119 0.000 0.815 224 A HN 0.931 nan 8.150 nan 0.000 0.449 225 A N -1.167 121.599 122.820 -0.090 0.000 2.172 225 A HA 0.188 4.508 4.320 -0.001 0.000 0.216 225 A C 1.518 179.075 177.584 -0.046 0.000 1.154 225 A CA 0.971 52.971 52.037 -0.062 0.000 0.701 225 A CB -0.418 18.543 19.000 -0.066 0.000 0.789 225 A HN 0.605 nan 8.150 nan 0.000 0.465 226 M N -0.825 118.744 119.600 -0.052 0.000 2.066 226 M HA 0.221 4.701 4.480 -0.001 0.000 0.203 226 M C -0.102 176.196 176.300 -0.003 0.000 1.145 226 M CA -0.126 55.157 55.300 -0.027 0.000 1.084 226 M CB 0.041 32.624 32.600 -0.029 0.000 1.177 226 M HN 0.269 nan 8.290 nan 0.000 0.588 227 N N -0.171 118.534 118.700 0.007 0.000 2.402 227 N HA 0.334 5.073 4.740 -0.001 0.000 0.294 227 N C -2.163 173.357 175.510 0.016 0.000 1.203 227 N CA -1.471 51.584 53.050 0.008 0.000 0.838 227 N CB 1.156 39.643 38.487 -0.001 0.000 1.306 227 N HN 0.304 nan 8.380 nan 0.000 0.510 228 P HA -0.210 nan 4.420 nan 0.000 0.216 228 P C 1.198 178.488 177.300 -0.017 0.000 1.157 228 P CA 1.378 64.476 63.100 -0.003 0.000 0.880 228 P CB 0.064 31.758 31.700 -0.010 0.000 0.791 229 V N 1.165 121.068 119.914 -0.017 0.000 2.392 229 V HA -0.199 3.920 4.120 -0.001 0.000 0.249 229 V C 2.118 178.191 176.094 -0.035 0.000 1.059 229 V CA 2.300 64.584 62.300 -0.027 0.000 1.051 229 V CB -1.343 30.467 31.823 -0.021 0.000 0.658 229 V HN 0.085 nan 8.190 nan 0.000 0.455 230 D N -2.079 118.311 120.400 -0.016 0.000 2.289 230 D HA 0.065 4.705 4.640 -0.001 0.000 0.207 230 D C 0.757 177.065 176.300 0.014 0.000 0.966 230 D CA 0.812 54.802 54.000 -0.016 0.000 0.868 230 D CB 0.205 41.003 40.800 -0.003 0.000 0.943 230 D HN 0.530 nan 8.370 nan 0.000 0.514 231 H N -2.176 116.825 119.070 -0.114 0.000 3.005 231 H HA 0.080 4.635 4.556 -0.001 0.000 0.311 231 H C -2.271 172.982 175.328 -0.125 0.000 1.366 231 H CA -0.815 55.151 56.048 -0.137 0.000 1.210 231 H CB 1.862 31.564 29.762 -0.100 0.000 1.894 231 H HN -0.352 nan 8.280 nan 0.000 0.520 232 P HA -0.054 nan 4.420 nan 0.000 0.214 232 P C 0.065 177.331 177.300 -0.058 0.000 1.162 232 P CA 1.383 64.317 63.100 -0.276 0.000 0.879 232 P CB 0.002 31.389 31.700 -0.522 0.000 0.786 233 H N -0.869 118.413 119.070 0.353 0.000 3.792 233 H HA 0.247 4.803 4.556 -0.001 0.000 0.216 233 H C 1.496 176.881 175.328 0.095 0.000 1.525 233 H CA 0.085 56.239 56.048 0.176 0.000 1.309 233 H CB -1.111 28.709 29.762 0.096 0.000 1.540 233 H HN 0.158 nan 8.280 nan 0.000 0.711 234 G N -0.451 108.433 108.800 0.140 0.000 3.277 234 G HA2 0.015 3.975 3.960 -0.001 0.000 0.243 234 G HA3 0.015 3.975 3.960 -0.001 0.000 0.243 234 G C 1.708 176.633 174.900 0.040 0.000 1.107 234 G CA 0.227 45.374 45.100 0.078 0.000 0.771 234 G HN 0.560 nan 8.290 nan 0.000 0.544 235 G N 1.398 110.223 108.800 0.043 0.000 2.529 235 G HA2 0.088 4.047 3.960 -0.001 0.000 0.219 235 G HA3 0.088 4.047 3.960 -0.001 0.000 0.219 235 G C 1.715 176.624 174.900 0.016 0.000 1.177 235 G CA 1.099 46.214 45.100 0.025 0.000 0.773 235 G HN 1.391 nan 8.290 nan 0.000 0.573 236 G N -0.447 108.363 108.800 0.016 0.000 2.219 236 G HA2 -0.327 3.633 3.960 -0.001 0.000 0.271 236 G HA3 -0.327 3.633 3.960 -0.001 0.000 0.271 236 G C 0.675 175.575 174.900 -0.001 0.000 0.991 236 G CA 0.859 45.961 45.100 0.003 0.000 0.685 236 G HN 0.534 nan 8.290 nan 0.000 0.531 237 E N 1.202 121.403 120.200 0.002 0.000 2.467 237 E HA 0.420 4.770 4.350 -0.001 0.000 0.321 237 E C 1.122 177.720 176.600 -0.003 0.000 1.388 237 E CA 0.738 57.138 56.400 -0.000 0.000 1.508 237 E CB -0.876 28.825 29.700 0.002 0.000 1.250 237 E HN 1.561 nan 8.360 nan 0.000 0.500 238 G N 4.064 112.860 108.800 -0.006 0.000 3.414 238 G HA2 -0.270 3.689 3.960 -0.001 0.000 0.504 238 G HA3 -0.270 3.689 3.960 -0.001 0.000 0.504 238 G C -0.135 174.759 174.900 -0.010 0.000 0.936 238 G CA -0.239 44.856 45.100 -0.008 0.000 0.748 238 G HN 0.465 nan 8.290 nan 0.000 0.408 239 R N -0.995 119.496 120.500 -0.014 0.000 2.403 239 R HA -0.086 4.254 4.340 -0.001 0.000 0.234 239 R C 1.047 177.340 176.300 -0.012 0.000 0.807 239 R CA 1.440 57.529 56.100 -0.018 0.000 0.615 239 R CB -1.478 28.810 30.300 -0.020 0.000 1.559 239 R HN 1.952 nan 8.270 nan 0.000 0.538 240 A N 4.123 126.938 122.820 -0.008 0.000 2.304 240 A HA 0.682 5.001 4.320 -0.001 0.000 0.301 240 A C -1.245 176.341 177.584 0.004 0.000 1.132 240 A CA -1.095 50.944 52.037 0.003 0.000 0.819 240 A CB 0.587 19.595 19.000 0.014 0.000 1.094 240 A HN 0.386 nan 8.150 nan 0.000 0.492 241 P HA 0.449 nan 4.420 nan 0.000 0.279 241 P C -0.934 176.398 177.300 0.054 0.000 1.276 241 P CA -0.722 62.388 63.100 0.016 0.000 0.801 241 P CB 0.477 32.186 31.700 0.015 0.000 1.127 242 R N 0.076 120.619 120.500 0.072 0.000 2.446 242 R HA 0.247 4.587 4.340 -0.001 0.000 0.314 242 R C 1.751 178.132 176.300 0.135 0.000 1.003 242 R CA 0.747 56.959 56.100 0.188 0.000 1.018 242 R CB -1.211 29.201 30.300 0.185 0.000 0.945 242 R HN 0.720 nan 8.270 nan 0.000 0.419 243 G N 2.103 110.979 108.800 0.127 0.000 2.672 243 G HA2 -0.280 3.679 3.960 -0.001 0.000 0.218 243 G HA3 -0.280 3.679 3.960 -0.001 0.000 0.218 243 G C -0.120 174.799 174.900 0.033 0.000 1.238 243 G CA 1.238 46.368 45.100 0.049 0.000 0.791 243 G HN 0.527 nan 8.290 nan 0.000 0.606 244 R N -0.637 119.871 120.500 0.013 0.000 6.822 244 R HA 0.184 4.523 4.340 -0.001 0.000 0.254 244 R C -2.930 173.355 176.300 -0.026 0.000 0.870 244 R CA -0.507 55.598 56.100 0.010 0.000 1.744 244 R CB -0.103 30.202 30.300 0.008 0.000 1.170 244 R HN 0.402 nan 8.270 nan 0.000 0.829 245 P HA 0.675 nan 4.420 nan 0.000 0.309 245 P C -2.746 174.601 177.300 0.078 0.000 1.302 245 P CA -1.914 61.211 63.100 0.041 0.000 0.835 245 P CB 0.576 32.302 31.700 0.044 0.000 1.324 246 P HA 0.220 nan 4.420 nan 0.000 0.253 246 P C -0.739 176.655 177.300 0.158 0.000 1.170 246 P CA 0.901 64.149 63.100 0.247 0.000 0.806 246 P CB -0.537 31.259 31.700 0.160 0.000 0.775 247 A N 3.066 125.954 122.820 0.114 0.000 2.485 247 A HA 0.742 5.062 4.320 -0.001 0.000 0.292 247 A C -0.069 177.436 177.584 -0.132 0.000 1.147 247 A CA -0.463 51.531 52.037 -0.072 0.000 0.750 247 A CB 1.276 20.152 19.000 -0.207 0.000 1.331 247 A HN 0.420 nan 8.150 nan 0.000 0.419 248 S N 0.064 115.477 115.700 -0.477 0.000 2.646 248 S HA 0.546 5.015 4.470 -0.001 0.000 0.276 248 S C -2.162 172.093 174.600 -0.574 0.000 1.222 248 S CA -1.111 56.715 58.200 -0.624 0.000 1.014 248 S CB 1.071 63.202 63.200 -1.782 0.000 0.991 248 S HN 0.317 nan 8.310 nan 0.000 0.533 249 P HA -0.075 nan 4.420 nan 0.000 0.222 249 P C 0.582 177.411 177.300 -0.785 0.000 1.142 249 P CA 1.278 63.908 63.100 -0.785 0.000 0.788 249 P CB 0.002 31.166 31.700 -0.893 0.000 0.767 250 W N -2.148 118.929 121.300 -0.373 0.000 2.996 250 W HA 0.361 5.021 4.660 -0.001 0.000 0.270 250 W C 1.240 177.643 176.519 -0.194 0.000 1.280 250 W CA 0.822 58.050 57.345 -0.195 0.000 1.549 250 W CB -0.043 29.437 29.460 0.032 0.000 1.079 250 W HN 0.128 nan 8.180 nan 0.000 0.629 251 G N -0.464 108.227 108.800 -0.182 0.000 2.260 251 G HA2 -0.180 3.779 3.960 -0.001 0.000 0.179 251 G HA3 -0.180 3.779 3.960 -0.001 0.000 0.179 251 G C -0.146 174.751 174.900 -0.004 0.000 1.002 251 G CA -0.347 44.693 45.100 -0.100 0.000 0.677 251 G HN 0.133 nan 8.290 nan 0.000 0.486 252 W N 1.710 123.065 121.300 0.092 0.000 2.449 252 W HA 0.776 5.436 4.660 -0.001 0.000 0.331 252 W C 0.071 176.636 176.519 0.077 0.000 1.119 252 W CA -1.207 56.182 57.345 0.073 0.000 1.240 252 W CB 0.305 29.810 29.460 0.076 0.000 1.251 252 W HN 0.134 nan 8.180 nan 0.000 0.576 253 Q N 1.139 121.147 119.800 0.347 0.000 2.373 253 Q HA 0.117 4.457 4.340 -0.001 0.000 0.255 253 Q C 0.357 176.612 176.000 0.425 0.000 0.980 253 Q CA 0.354 56.307 55.803 0.249 0.000 0.882 253 Q CB 1.247 30.090 28.738 0.174 0.000 1.249 253 Q HN 0.559 nan 8.270 nan 0.000 0.438 254 T N -0.114 114.618 114.554 0.298 0.000 3.275 254 T HA 0.100 4.450 4.350 -0.001 0.000 0.298 254 T C 0.670 175.505 174.700 0.225 0.000 0.988 254 T CA -0.283 62.039 62.100 0.368 0.000 0.936 254 T CB 0.192 69.267 68.868 0.346 0.000 1.159 254 T HN 0.631 nan 8.240 nan 0.000 0.519 255 K N 0.031 120.533 120.400 0.170 0.000 2.444 255 K HA 0.453 4.772 4.320 -0.001 0.000 0.193 255 K C 1.146 177.807 176.600 0.101 0.000 1.024 255 K CA 0.467 56.825 56.287 0.119 0.000 1.077 255 K CB 0.415 32.973 32.500 0.098 0.000 0.833 255 K HN 0.210 nan 8.250 nan 0.000 0.517 256 G N 1.473 110.342 108.800 0.115 0.000 3.298 256 G HA2 0.004 3.964 3.960 -0.001 0.000 0.226 256 G HA3 0.004 3.964 3.960 -0.001 0.000 0.226 256 G C -1.023 173.923 174.900 0.077 0.000 1.138 256 G CA -0.764 44.387 45.100 0.085 0.000 1.136 256 G HN 0.168 nan 8.290 nan 0.000 0.618 257 L N 1.592 122.875 121.223 0.100 0.000 2.261 257 L HA 0.491 4.830 4.340 -0.001 0.000 0.289 257 L C 0.505 177.391 176.870 0.027 0.000 1.059 257 L CA -0.674 54.211 54.840 0.074 0.000 0.816 257 L CB 0.520 42.648 42.059 0.116 0.000 1.191 257 L HN 0.018 nan 8.230 nan 0.000 0.431 258 K N 2.906 123.312 120.400 0.010 0.000 2.416 258 K HA 0.090 4.410 4.320 -0.001 0.000 0.283 258 K C -0.146 176.427 176.600 -0.046 0.000 1.037 258 K CA 0.182 56.460 56.287 -0.014 0.000 0.995 258 K CB 0.764 33.261 32.500 -0.007 0.000 0.938 258 K HN 0.478 nan 8.250 nan 0.000 0.475 259 T N 4.458 118.964 114.554 -0.080 0.000 2.864 259 T HA 0.400 4.750 4.350 -0.001 0.000 0.299 259 T C -1.216 173.425 174.700 -0.097 0.000 1.011 259 T CA -0.775 61.255 62.100 -0.118 0.000 0.975 259 T CB 0.257 68.995 68.868 -0.217 0.000 0.962 259 T HN 0.736 nan 8.240 nan 0.000 0.448 260 R N 4.498 124.952 120.500 -0.076 0.000 3.958 260 R HA 0.103 4.442 4.340 -0.001 0.000 0.304 260 R C -0.908 175.363 176.300 -0.047 0.000 1.016 260 R CA -0.607 55.457 56.100 -0.060 0.000 1.222 260 R CB 0.510 30.783 30.300 -0.044 0.000 1.304 260 R HN 0.807 nan 8.270 nan 0.000 0.462 261 K N 5.000 125.371 120.400 -0.049 0.000 2.320 261 K HA -0.067 4.253 4.320 -0.001 0.000 0.273 261 K C 0.303 176.886 176.600 -0.029 0.000 1.146 261 K CA 0.183 56.447 56.287 -0.038 0.000 1.144 261 K CB 0.475 32.952 32.500 -0.040 0.000 0.878 261 K HN 0.568 nan 8.250 nan 0.000 0.458 262 R N 2.240 122.727 120.500 -0.022 0.000 2.117 262 R HA -0.191 4.148 4.340 -0.001 0.000 0.243 262 R C 1.334 177.627 176.300 -0.011 0.000 1.143 262 R CA 2.034 58.126 56.100 -0.014 0.000 0.968 262 R CB -0.438 29.856 30.300 -0.010 0.000 0.863 262 R HN 0.708 nan 8.270 nan 0.000 0.444 263 R N 1.875 122.367 120.500 -0.014 0.000 3.385 263 R HA 0.104 4.443 4.340 -0.001 0.000 0.236 263 R C -0.183 176.106 176.300 -0.018 0.000 1.663 263 R CA 0.123 56.216 56.100 -0.012 0.000 1.444 263 R CB -0.146 30.147 30.300 -0.011 0.000 1.218 263 R HN -0.012 nan 8.270 nan 0.000 0.575 264 K N 1.880 122.267 120.400 -0.021 0.000 2.172 264 K HA 0.194 4.514 4.320 -0.001 0.000 0.276 264 K C -1.509 175.067 176.600 -0.040 0.000 1.013 264 K CA -2.353 53.914 56.287 -0.034 0.000 0.913 264 K CB 1.147 33.625 32.500 -0.037 0.000 1.055 264 K HN -0.115 nan 8.250 nan 0.000 0.461 265 P HA -0.180 nan 4.420 nan 0.000 0.216 265 P C 0.744 177.951 177.300 -0.155 0.000 1.153 265 P CA 1.414 64.448 63.100 -0.109 0.000 0.858 265 P CB 0.191 31.795 31.700 -0.161 0.000 0.789 266 S N -0.064 115.541 115.700 -0.158 0.000 2.419 266 S HA -0.124 4.346 4.470 -0.001 0.000 0.233 266 S C 2.194 176.802 174.600 0.013 0.000 1.016 266 S CA 1.328 59.449 58.200 -0.132 0.000 0.974 266 S CB -1.030 62.119 63.200 -0.084 0.000 0.786 266 S HN 0.267 nan 8.310 nan 0.000 0.492 267 S N 1.738 117.446 115.700 0.013 0.000 2.420 267 S HA -0.185 4.285 4.470 -0.001 0.000 0.237 267 S C 1.678 176.325 174.600 0.079 0.000 1.023 267 S CA 1.426 59.649 58.200 0.037 0.000 0.991 267 S CB -0.108 63.102 63.200 0.016 0.000 0.792 267 S HN 0.688 nan 8.310 nan 0.000 0.488 268 R N -1.097 119.493 120.500 0.150 0.000 2.468 268 R HA 0.329 4.668 4.340 -0.001 0.000 0.280 268 R C 0.153 176.589 176.300 0.228 0.000 0.963 268 R CA 0.276 56.474 56.100 0.163 0.000 1.083 268 R CB -0.581 29.804 30.300 0.142 0.000 1.200 268 R HN 0.294 nan 8.270 nan 0.000 0.541 269 F N 0.999 120.905 119.950 -0.075 0.000 2.668 269 F HA 0.410 4.937 4.527 -0.001 0.000 0.301 269 F C -0.172 175.586 175.800 -0.069 0.000 1.106 269 F CA -1.617 56.319 58.000 -0.107 0.000 1.289 269 F CB 0.379 39.310 39.000 -0.116 0.000 1.006 269 F HN 0.062 nan 8.300 nan 0.000 0.535 270 I N -2.039 118.584 120.570 0.089 0.000 2.969 270 I HA 0.737 4.907 4.170 -0.001 0.000 0.307 270 I C -1.194 174.933 176.117 0.018 0.000 1.149 270 I CA -1.644 59.688 61.300 0.053 0.000 1.008 270 I CB 2.167 40.203 38.000 0.061 0.000 1.232 270 I HN -0.164 nan 8.210 nan 0.000 0.435 271 I N 3.639 124.217 120.570 0.013 0.000 2.548 271 I HA 0.874 5.044 4.170 -0.001 0.000 0.287 271 I C 0.240 176.363 176.117 0.010 0.000 1.103 271 I CA 0.034 61.337 61.300 0.005 0.000 1.049 271 I CB 1.263 39.260 38.000 -0.006 0.000 1.232 271 I HN 1.290 nan 8.210 nan 0.000 0.429 272 A N 0.000 122.826 122.820 0.010 0.000 2.254 272 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 272 A CA 0.000 52.044 52.037 0.011 0.000 0.836 272 A CB 0.000 19.006 19.000 0.010 0.000 0.831 272 A HN 0.000 nan 8.150 nan 0.000 0.486