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 3i9g_1_L DATA FIRST_RESID 1 DATA SEQUENCE ETTVTQSPSF LSASVGDRVT ITcITTTDID DDMNWFQQEP GKAPKLLISE DATA SEQUENCE GNILRPGVPS RFSSSGYGTD FTLTISKLQP EDFATYYcLQ SDNLPFTFGQ DATA SEQUENCE GTKLEIKRTV AAPSVFIFPP SDEQLKSGTA SVVcLLNNFY PREAKVQWKV DATA SEQUENCE DNALQSGNSQ ESVTEQDSKD STYSLSSTLT LSKADYEKHK VYAcEVTHQG DATA SEQUENCE LSSPVTKSFN RGE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.579 176.600 -0.035 0.000 1.382 1 E CA 0.000 56.378 56.400 -0.037 0.000 0.976 1 E CB 0.000 29.683 29.700 -0.028 0.000 0.812 2 T N 2.123 116.645 114.554 -0.052 0.000 2.814 2 T HA 0.268 4.621 4.350 0.006 0.000 0.297 2 T C -0.355 174.326 174.700 -0.032 0.000 0.956 2 T CA 0.106 62.179 62.100 -0.046 0.000 1.123 2 T CB 0.798 69.623 68.868 -0.072 0.000 0.902 2 T HN 0.381 nan 8.240 nan 0.000 0.528 3 T N 3.509 118.056 114.554 -0.012 0.000 2.845 3 T HA 0.445 4.799 4.350 0.006 0.000 0.288 3 T C -0.029 174.674 174.700 0.005 0.000 0.980 3 T CA -0.520 61.582 62.100 0.003 0.000 1.071 3 T CB 0.843 69.720 68.868 0.014 0.000 0.941 3 T HN 0.304 nan 8.240 nan 0.000 0.487 4 V N 3.775 123.696 119.914 0.010 0.000 2.409 4 V HA 0.391 4.514 4.120 0.006 0.000 0.291 4 V C 0.186 176.306 176.094 0.042 0.000 1.020 4 V CA -0.780 61.526 62.300 0.010 0.000 0.848 4 V CB 1.709 33.516 31.823 -0.027 0.000 0.990 4 V HN 0.957 nan 8.190 nan 0.000 0.430 5 T N 5.298 119.886 114.554 0.057 0.000 2.770 5 T HA 0.373 4.727 4.350 0.006 0.000 0.297 5 T C -0.340 174.414 174.700 0.090 0.000 0.997 5 T CA -0.187 61.955 62.100 0.070 0.000 0.949 5 T CB 0.948 69.856 68.868 0.066 0.000 0.941 5 T HN 0.731 nan 8.240 nan 0.000 0.457 6 Q N 2.742 122.597 119.800 0.092 0.000 2.256 6 Q HA 0.618 4.962 4.340 0.006 0.000 0.257 6 Q C -0.746 175.313 176.000 0.098 0.000 0.936 6 Q CA -0.569 55.306 55.803 0.121 0.000 0.903 6 Q CB 0.779 29.592 28.738 0.126 0.000 1.263 6 Q HN 0.777 nan 8.270 nan 0.000 0.440 7 S N 3.388 119.158 115.700 0.117 0.000 2.556 7 S HA 0.707 5.181 4.470 0.006 0.000 0.271 7 S C -2.859 171.791 174.600 0.084 0.000 1.135 7 S CA -1.335 56.915 58.200 0.083 0.000 0.858 7 S CB 1.879 65.124 63.200 0.076 0.000 1.114 7 S HN 0.538 nan 8.310 nan 0.000 0.468 8 P HA 0.385 nan 4.420 nan 0.000 0.276 8 P C 0.281 177.581 177.300 0.001 0.000 1.261 8 P CA -0.550 62.584 63.100 0.058 0.000 0.800 8 P CB 0.840 32.591 31.700 0.085 0.000 1.066 9 S N -0.574 115.094 115.700 -0.052 0.000 2.428 9 S HA 0.077 4.550 4.470 0.006 0.000 0.230 9 S C 0.212 174.420 174.600 -0.653 0.000 1.014 9 S CA 1.111 59.093 58.200 -0.363 0.000 0.957 9 S CB -0.593 62.351 63.200 -0.426 0.000 0.784 9 S HN 0.443 nan 8.310 nan 0.000 0.499 10 F N 0.001 119.995 119.950 0.073 0.000 2.596 10 F HA 0.650 5.180 4.527 0.003 0.000 0.311 10 F C -0.819 175.035 175.800 0.090 0.000 1.116 10 F CA -1.051 56.999 58.000 0.084 0.000 0.957 10 F CB 1.835 40.877 39.000 0.071 0.000 1.250 10 F HN -0.168 nan 8.300 nan 0.000 0.444 11 L N 2.054 123.448 121.223 0.285 0.000 2.493 11 L HA 0.672 5.015 4.340 0.006 0.000 0.265 11 L C -1.067 175.952 176.870 0.247 0.000 0.954 11 L CA -0.215 54.752 54.840 0.212 0.000 0.844 11 L CB 2.268 44.408 42.059 0.136 0.000 1.302 11 L HN 0.519 nan 8.230 nan 0.000 0.405 12 S N 3.166 119.002 115.700 0.227 0.000 2.508 12 S HA 0.981 5.454 4.470 0.006 0.000 0.284 12 S C -0.400 174.339 174.600 0.233 0.000 1.192 12 S CA -0.148 58.208 58.200 0.260 0.000 1.070 12 S CB 1.524 64.876 63.200 0.254 0.000 1.004 12 S HN 0.937 nan 8.310 nan 0.000 0.493 13 A N 2.005 125.007 122.820 0.305 0.000 2.606 13 A HA 0.787 5.111 4.320 0.006 0.000 0.293 13 A C -0.486 177.264 177.584 0.276 0.000 1.082 13 A CA -0.789 51.407 52.037 0.264 0.000 0.685 13 A CB 1.189 20.329 19.000 0.233 0.000 1.284 13 A HN 0.609 nan 8.150 nan 0.000 0.408 14 S N -0.075 115.730 115.700 0.175 0.000 2.610 14 S HA 0.455 4.929 4.470 0.006 0.000 0.273 14 S C 0.311 175.041 174.600 0.216 0.000 1.274 14 S CA -0.556 57.708 58.200 0.107 0.000 1.023 14 S CB 1.297 64.522 63.200 0.043 0.000 0.962 14 S HN 0.759 nan 8.310 nan 0.000 0.523 15 V N 2.541 122.539 119.914 0.140 0.000 2.644 15 V HA 0.264 4.387 4.120 0.006 0.000 0.305 15 V C 1.557 177.717 176.094 0.110 0.000 1.053 15 V CA 1.756 64.171 62.300 0.193 0.000 1.186 15 V CB -0.226 31.645 31.823 0.080 0.000 0.895 15 V HN 1.294 nan 8.190 nan 0.000 0.490 16 G N 3.567 112.423 108.800 0.094 0.000 2.217 16 G HA2 -0.198 3.765 3.960 0.006 0.000 0.246 16 G HA3 -0.198 3.765 3.960 0.006 0.000 0.246 16 G C 0.027 174.932 174.900 0.009 0.000 0.990 16 G CA 0.138 45.257 45.100 0.031 0.000 0.627 16 G HN 0.677 nan 8.290 nan 0.000 0.522 17 D N 0.052 120.470 120.400 0.030 0.000 2.371 17 D HA 0.524 5.167 4.640 0.006 0.000 0.242 17 D C 0.830 177.098 176.300 -0.054 0.000 1.218 17 D CA -0.026 53.975 54.000 0.003 0.000 0.945 17 D CB 0.601 41.424 40.800 0.038 0.000 1.137 17 D HN 0.518 nan 8.370 nan 0.000 0.464 18 R N 0.239 120.700 120.500 -0.065 0.000 2.514 18 R HA 0.585 4.928 4.340 0.006 0.000 0.301 18 R C -1.186 175.051 176.300 -0.104 0.000 0.962 18 R CA -0.718 55.316 56.100 -0.110 0.000 0.882 18 R CB 1.060 31.301 30.300 -0.099 0.000 1.143 18 R HN 0.279 nan 8.270 nan 0.000 0.452 19 V N -0.315 119.507 119.914 -0.153 0.000 3.040 19 V HA 0.702 4.825 4.120 0.006 0.000 0.312 19 V C -0.885 175.107 176.094 -0.169 0.000 1.115 19 V CA -0.681 61.538 62.300 -0.135 0.000 0.998 19 V CB 2.185 33.927 31.823 -0.135 0.000 1.042 19 V HN 0.784 nan 8.190 nan 0.000 0.433 20 T N 4.058 118.536 114.554 -0.128 0.000 2.879 20 T HA 0.714 5.068 4.350 0.006 0.000 0.290 20 T C -0.502 174.138 174.700 -0.100 0.000 0.993 20 T CA -0.132 61.886 62.100 -0.137 0.000 0.975 20 T CB 1.186 69.997 68.868 -0.095 0.000 0.981 20 T HN 0.678 nan 8.240 nan 0.000 0.439 21 I N 2.903 123.390 120.570 -0.137 0.000 2.562 21 I HA 0.595 4.769 4.170 0.006 0.000 0.301 21 I C 0.555 176.706 176.117 0.057 0.000 1.003 21 I CA -0.836 60.440 61.300 -0.039 0.000 1.127 21 I CB 2.204 40.167 38.000 -0.062 0.000 1.304 21 I HN 0.664 nan 8.210 nan 0.000 0.446 22 T N 1.018 115.682 114.554 0.182 0.000 2.907 22 T HA 0.662 5.015 4.350 0.006 0.000 0.292 22 T C -0.902 174.014 174.700 0.360 0.000 1.043 22 T CA -0.648 61.612 62.100 0.267 0.000 1.003 22 T CB 1.622 70.585 68.868 0.158 0.000 1.084 22 T HN 0.594 nan 8.240 nan 0.000 0.483 23 c N 2.717 121.558 118.600 0.403 0.000 2.535 23 c HA 0.733 5.306 4.570 0.006 0.000 0.319 23 c C -0.996 173.270 174.090 0.294 0.000 1.171 23 c CA -0.837 55.657 56.329 0.275 0.000 1.394 23 c CB 0.732 43.310 42.510 0.113 0.000 1.990 23 c HN 0.831 nan 8.230 nan 0.000 0.466 24 I N 3.272 123.960 120.570 0.196 0.000 2.465 24 I HA 0.508 4.682 4.170 0.006 0.000 0.291 24 I C 0.568 176.769 176.117 0.140 0.000 1.014 24 I CA -0.248 61.159 61.300 0.178 0.000 1.093 24 I CB 1.783 39.849 38.000 0.110 0.000 1.267 24 I HN 0.796 nan 8.210 nan 0.000 0.431 25 T N -0.029 114.623 114.554 0.162 0.000 2.925 25 T HA 0.399 4.752 4.350 0.006 0.000 0.285 25 T C 1.035 175.773 174.700 0.065 0.000 1.021 25 T CA -0.325 61.830 62.100 0.092 0.000 1.042 25 T CB 1.509 70.431 68.868 0.090 0.000 1.037 25 T HN 0.708 nan 8.240 nan 0.000 0.481 26 T N -1.308 113.267 114.554 0.034 0.000 3.085 26 T HA 0.190 4.543 4.350 0.006 0.000 0.263 26 T C 0.960 175.670 174.700 0.016 0.000 1.127 26 T CA 0.569 62.683 62.100 0.024 0.000 1.103 26 T CB -0.661 68.216 68.868 0.014 0.000 0.921 26 T HN 1.020 nan 8.240 nan 0.000 0.510 27 T N -1.237 113.325 114.554 0.014 0.000 2.906 27 T HA 0.419 4.772 4.350 0.006 0.000 0.295 27 T C -1.335 173.375 174.700 0.018 0.000 1.075 27 T CA -0.979 61.124 62.100 0.006 0.000 1.005 27 T CB 2.011 70.870 68.868 -0.015 0.000 1.136 27 T HN -0.013 nan 8.240 nan 0.000 0.498 28 D N 1.413 121.820 120.400 0.012 0.000 2.346 28 D HA 0.110 4.753 4.640 0.006 0.000 0.260 28 D C 0.928 177.218 176.300 -0.016 0.000 1.252 28 D CA -0.522 53.486 54.000 0.013 0.000 0.895 28 D CB 0.351 41.159 40.800 0.014 0.000 1.097 28 D HN 0.671 nan 8.370 nan 0.000 0.489 29 I N 0.889 121.455 120.570 -0.006 0.000 3.889 29 I HA 0.137 4.310 4.170 0.006 0.000 0.332 29 I C 0.915 176.949 176.117 -0.138 0.000 1.493 29 I CA -0.634 60.624 61.300 -0.070 0.000 1.158 29 I CB -0.199 37.736 38.000 -0.110 0.000 1.117 29 I HN 0.363 nan 8.210 nan 0.000 0.411 30 D N 2.775 123.021 120.400 -0.257 0.000 3.740 30 D HA -0.390 4.253 4.640 0.006 0.000 0.147 30 D C 0.171 176.004 176.300 -0.779 0.000 0.885 30 D CA 2.127 55.692 54.000 -0.725 0.000 1.051 30 D CB -1.358 39.255 40.800 -0.312 0.000 0.480 30 D HN 0.578 nan 8.370 nan 0.000 0.469 31 D N 0.448 120.609 120.400 -0.399 0.000 2.388 31 D HA 0.135 4.779 4.640 0.006 0.000 0.221 31 D C -0.127 176.153 176.300 -0.034 0.000 1.133 31 D CA -0.167 53.822 54.000 -0.018 0.000 0.831 31 D CB -0.297 40.625 40.800 0.203 0.000 0.962 31 D HN 0.227 nan 8.370 nan 0.000 0.502 32 D N 1.060 121.374 120.400 -0.143 0.000 3.085 32 D HA 0.093 4.736 4.640 0.006 0.000 0.243 32 D C -0.178 175.938 176.300 -0.307 0.000 1.232 32 D CA -0.126 53.775 54.000 -0.165 0.000 0.913 32 D CB -0.077 40.636 40.800 -0.145 0.000 1.108 32 D HN 0.247 nan 8.370 nan 0.000 0.468 33 M N 1.146 120.516 119.600 -0.382 0.000 2.336 33 M HA 0.314 4.797 4.480 0.006 0.000 0.342 33 M C -1.077 175.019 176.300 -0.340 0.000 1.128 33 M CA -0.448 54.511 55.300 -0.567 0.000 1.016 33 M CB 1.133 33.162 32.600 -0.952 0.000 1.665 33 M HN -0.166 nan 8.290 nan 0.000 0.445 34 N N 3.456 121.895 118.700 -0.436 0.000 2.229 34 N HA 0.466 5.209 4.740 0.006 0.000 0.298 34 N C -2.007 173.220 175.510 -0.471 0.000 1.114 34 N CA -0.324 52.537 53.050 -0.315 0.000 0.776 34 N CB 1.690 40.063 38.487 -0.190 0.000 1.501 34 N HN 0.651 nan 8.380 nan 0.000 0.474 35 W N 1.068 122.220 121.300 -0.246 0.000 2.785 35 W HA 0.562 5.226 4.660 0.006 0.000 0.333 35 W C -0.801 175.517 176.519 -0.336 0.000 1.062 35 W CA -0.537 56.752 57.345 -0.094 0.000 1.233 35 W CB 1.075 30.540 29.460 0.009 0.000 1.413 35 W HN 0.329 nan 8.180 nan 0.000 0.489 36 F N 1.412 121.604 119.950 0.403 0.000 2.577 36 F HA 0.434 4.965 4.527 0.007 0.000 0.318 36 F C 0.054 175.999 175.800 0.242 0.000 1.065 36 F CA -1.219 56.942 58.000 0.268 0.000 0.929 36 F CB 2.136 41.287 39.000 0.252 0.000 1.237 36 F HN 0.165 nan 8.300 nan 0.000 0.468 37 Q N 2.305 122.239 119.800 0.224 0.000 2.337 37 Q HA 0.432 4.775 4.340 0.006 0.000 0.266 37 Q C -1.556 174.433 176.000 -0.018 0.000 1.023 37 Q CA -0.733 54.993 55.803 -0.127 0.000 0.829 37 Q CB 2.205 30.827 28.738 -0.193 0.000 1.306 37 Q HN 0.772 nan 8.270 nan 0.000 0.449 38 Q N 2.911 122.660 119.800 -0.084 0.000 2.274 38 Q HA 0.293 4.636 4.340 0.006 0.000 0.268 38 Q C -1.371 174.610 176.000 -0.033 0.000 1.015 38 Q CA -0.395 55.413 55.803 0.009 0.000 0.775 38 Q CB 1.755 30.575 28.738 0.136 0.000 1.256 38 Q HN 0.669 nan 8.270 nan 0.000 0.442 39 E N 3.529 123.723 120.200 -0.011 0.000 2.283 39 E HA 0.371 4.724 4.350 0.006 0.000 0.267 39 E C -2.387 174.226 176.600 0.022 0.000 1.045 39 E CA -2.090 54.314 56.400 0.007 0.000 0.884 39 E CB 0.805 30.514 29.700 0.015 0.000 1.106 39 E HN 0.420 nan 8.360 nan 0.000 0.408 40 P HA 0.006 nan 4.420 nan 0.000 0.264 40 P C 0.487 177.801 177.300 0.022 0.000 1.193 40 P CA 0.776 63.897 63.100 0.035 0.000 0.763 40 P CB 0.422 32.150 31.700 0.046 0.000 0.810 41 G N 1.688 110.497 108.800 0.015 0.000 2.184 41 G HA2 -0.267 3.697 3.960 0.006 0.000 0.264 41 G HA3 -0.267 3.697 3.960 0.006 0.000 0.264 41 G C 0.088 174.987 174.900 -0.002 0.000 0.975 41 G CA 0.133 45.236 45.100 0.005 0.000 0.642 41 G HN 0.548 nan 8.290 nan 0.000 0.536 42 K N 0.022 120.421 120.400 -0.002 0.000 2.295 42 K HA 0.777 5.101 4.320 0.006 0.000 0.239 42 K C 0.500 177.088 176.600 -0.019 0.000 0.991 42 K CA -0.346 55.937 56.287 -0.007 0.000 0.845 42 K CB 1.845 34.346 32.500 0.002 0.000 1.197 42 K HN 0.464 nan 8.250 nan 0.000 0.441 43 A N 2.129 124.935 122.820 -0.023 0.000 2.386 43 A HA 0.316 4.639 4.320 0.006 0.000 0.248 43 A C -2.228 175.345 177.584 -0.018 0.000 1.082 43 A CA -0.956 51.057 52.037 -0.040 0.000 0.789 43 A CB -0.571 18.408 19.000 -0.035 0.000 1.025 43 A HN 0.376 nan 8.150 nan 0.000 0.490 44 P HA 0.192 nan 4.420 nan 0.000 0.269 44 P C -0.593 176.793 177.300 0.142 0.000 1.217 44 P CA -0.016 63.112 63.100 0.047 0.000 0.783 44 P CB 0.413 32.069 31.700 -0.074 0.000 0.898 45 K N 2.155 122.688 120.400 0.221 0.000 2.376 45 K HA 0.394 4.717 4.320 0.006 0.000 0.257 45 K C -1.135 175.587 176.600 0.205 0.000 0.939 45 K CA -0.961 55.428 56.287 0.171 0.000 0.809 45 K CB 0.865 33.396 32.500 0.051 0.000 1.121 45 K HN 0.247 nan 8.250 nan 0.000 0.425 46 L N 6.010 127.297 121.223 0.106 0.000 2.360 46 L HA 0.164 4.508 4.340 0.006 0.000 0.276 46 L C 0.073 176.814 176.870 -0.215 0.000 1.121 46 L CA 0.427 55.119 54.840 -0.246 0.000 0.845 46 L CB 0.510 42.452 42.059 -0.195 0.000 1.143 46 L HN 0.883 nan 8.230 nan 0.000 0.452 47 L N 5.226 126.289 121.223 -0.266 0.000 2.269 47 L HA 0.328 4.672 4.340 0.006 0.000 0.200 47 L C 0.182 176.973 176.870 -0.132 0.000 1.069 47 L CA 0.317 55.033 54.840 -0.207 0.000 0.804 47 L CB 0.081 42.008 42.059 -0.220 0.000 0.987 47 L HN 0.468 nan 8.230 nan 0.000 0.468 48 I N -0.410 120.102 120.570 -0.097 0.000 2.607 48 I HA 0.205 4.379 4.170 0.006 0.000 0.290 48 I C -0.402 175.688 176.117 -0.045 0.000 1.129 48 I CA -0.338 60.962 61.300 0.000 0.000 1.042 48 I CB 2.319 40.409 38.000 0.149 0.000 1.242 48 I HN 0.031 nan 8.210 nan 0.000 0.421 49 S N 3.341 119.021 115.700 -0.033 0.000 2.747 49 S HA 0.514 4.987 4.470 0.006 0.000 0.300 49 S C -0.338 174.262 174.600 -0.000 0.000 1.121 49 S CA -0.975 57.197 58.200 -0.048 0.000 0.995 49 S CB 1.069 64.245 63.200 -0.041 0.000 1.113 49 S HN 0.564 nan 8.310 nan 0.000 0.547 50 E N 0.204 120.397 120.200 -0.011 0.000 2.829 50 E HA 0.278 4.631 4.350 0.006 0.000 0.264 50 E C 0.989 177.619 176.600 0.050 0.000 0.922 50 E CA 1.037 57.441 56.400 0.007 0.000 0.960 50 E CB -0.378 29.324 29.700 0.003 0.000 0.918 50 E HN 1.198 nan 8.360 nan 0.000 0.497 51 G N 3.787 112.640 108.800 0.089 0.000 2.149 51 G HA2 -0.344 3.619 3.960 0.006 0.000 0.235 51 G HA3 -0.344 3.619 3.960 0.006 0.000 0.235 51 G C 0.097 175.071 174.900 0.123 0.000 1.018 51 G CA -0.115 45.059 45.100 0.124 0.000 0.728 51 G HN 0.685 nan 8.290 nan 0.000 0.508 52 N N -1.396 117.389 118.700 0.141 0.000 2.740 52 N HA -0.181 4.562 4.740 0.006 0.000 0.248 52 N C 0.298 175.862 175.510 0.091 0.000 1.062 52 N CA 1.611 54.744 53.050 0.139 0.000 0.704 52 N CB -1.137 37.435 38.487 0.141 0.000 0.968 52 N HN 0.742 nan 8.380 nan 0.000 0.547 53 I N 1.058 121.671 120.570 0.071 0.000 2.304 53 I HA 0.140 4.313 4.170 0.006 0.000 0.291 53 I C 0.734 176.870 176.117 0.031 0.000 1.018 53 I CA -0.823 60.504 61.300 0.045 0.000 1.260 53 I CB 0.912 38.932 38.000 0.033 0.000 1.390 53 I HN -0.010 nan 8.210 nan 0.000 0.475 54 L N 8.110 129.350 121.223 0.029 0.000 2.410 54 L HA 0.203 4.547 4.340 0.006 0.000 0.273 54 L C 0.432 177.301 176.870 -0.002 0.000 1.152 54 L CA 0.188 55.038 54.840 0.016 0.000 0.855 54 L CB 0.001 42.079 42.059 0.031 0.000 1.129 54 L HN 0.429 nan 8.230 nan 0.000 0.463 55 R N 5.038 125.522 120.500 -0.027 0.000 2.641 55 R HA 0.281 4.624 4.340 0.006 0.000 0.269 55 R C -2.216 174.073 176.300 -0.018 0.000 1.074 55 R CA -2.250 53.833 56.100 -0.029 0.000 1.133 55 R CB -0.681 29.587 30.300 -0.052 0.000 1.029 55 R HN 0.469 nan 8.270 nan 0.000 0.488 56 P HA 0.030 nan 4.420 nan 0.000 0.265 56 P C 0.679 177.976 177.300 -0.005 0.000 1.193 56 P CA 0.924 64.022 63.100 -0.002 0.000 0.765 56 P CB 0.441 32.141 31.700 -0.000 0.000 0.823 57 G N 1.192 109.993 108.800 0.003 0.000 2.205 57 G HA2 -0.228 3.735 3.960 0.006 0.000 0.261 57 G HA3 -0.228 3.735 3.960 0.006 0.000 0.261 57 G C 0.106 175.008 174.900 0.004 0.000 0.980 57 G CA -0.024 45.079 45.100 0.005 0.000 0.632 57 G HN 0.537 nan 8.290 nan 0.000 0.533 58 V N 2.597 122.506 119.914 -0.009 0.000 2.488 58 V HA 0.420 4.543 4.120 0.006 0.000 0.277 58 V C -1.237 174.896 176.094 0.064 0.000 1.046 58 V CA -1.309 60.976 62.300 -0.024 0.000 0.986 58 V CB 1.148 32.908 31.823 -0.104 0.000 0.989 58 V HN 0.155 nan 8.190 nan 0.000 0.475 59 P HA 0.048 nan 4.420 nan 0.000 0.266 59 P C 0.747 178.183 177.300 0.226 0.000 1.195 59 P CA 0.084 63.306 63.100 0.203 0.000 0.768 59 P CB 0.442 32.309 31.700 0.279 0.000 0.838 60 S N 2.428 118.196 115.700 0.113 0.000 2.603 60 S HA -0.111 4.363 4.470 0.006 0.000 0.229 60 S C 1.385 176.000 174.600 0.025 0.000 0.972 60 S CA 0.067 58.311 58.200 0.073 0.000 0.935 60 S CB -0.677 62.543 63.200 0.035 0.000 0.769 60 S HN 0.545 nan 8.310 nan 0.000 0.536 61 R N 0.081 120.573 120.500 -0.014 0.000 2.285 61 R HA 0.125 4.468 4.340 0.006 0.000 0.213 61 R C -0.489 175.602 176.300 -0.348 0.000 1.068 61 R CA 0.357 56.343 56.100 -0.190 0.000 1.004 61 R CB -0.549 29.594 30.300 -0.262 0.000 0.873 61 R HN 0.395 nan 8.270 nan 0.000 0.467 62 F N 2.163 122.060 119.950 -0.089 0.000 2.411 62 F HA 0.290 4.820 4.527 0.005 0.000 0.350 62 F C 0.402 176.130 175.800 -0.121 0.000 1.114 62 F CA -0.337 57.586 58.000 -0.129 0.000 1.135 62 F CB 1.555 40.498 39.000 -0.096 0.000 1.120 62 F HN 0.081 nan 8.300 nan 0.000 0.495 63 S N 1.167 116.848 115.700 -0.032 0.000 2.588 63 S HA 0.890 5.363 4.470 0.006 0.000 0.275 63 S C -0.742 173.790 174.600 -0.113 0.000 1.130 63 S CA -0.787 57.388 58.200 -0.042 0.000 0.855 63 S CB 1.851 65.022 63.200 -0.048 0.000 1.116 63 S HN 0.654 nan 8.310 nan 0.000 0.472 64 S N 0.165 115.833 115.700 -0.053 0.000 2.661 64 S HA 0.950 5.423 4.470 0.006 0.000 0.285 64 S C -0.596 174.046 174.600 0.069 0.000 1.138 64 S CA -0.293 57.881 58.200 -0.043 0.000 0.855 64 S CB 1.351 64.565 63.200 0.023 0.000 1.136 64 S HN 2.022 nan 8.310 nan 0.000 0.484 65 S N -0.632 115.149 115.700 0.135 0.000 2.625 65 S HA 0.974 5.447 4.470 0.006 0.000 0.271 65 S C -0.109 174.629 174.600 0.230 0.000 1.161 65 S CA -0.373 57.917 58.200 0.150 0.000 0.820 65 S CB 0.882 64.122 63.200 0.067 0.000 1.137 65 S HN 2.658 nan 8.310 nan 0.000 0.470 66 G N -0.323 108.570 108.800 0.154 0.000 2.402 66 G HA2 0.354 4.317 3.960 0.006 0.000 0.666 66 G HA3 0.354 4.317 3.960 0.006 0.000 0.666 66 G C -1.825 173.074 174.900 -0.002 0.000 1.402 66 G CA -0.649 44.419 45.100 -0.053 0.000 0.920 66 G HN 1.661 nan 8.290 nan 0.000 0.651 67 Y N 0.961 121.025 120.300 -0.393 0.000 2.399 67 Y HA 0.586 5.140 4.550 0.006 0.000 0.327 67 Y C 0.856 176.609 175.900 -0.244 0.000 1.111 67 Y CA 1.237 59.253 58.100 -0.139 0.000 1.047 67 Y CB 1.524 39.972 38.460 -0.020 0.000 1.259 67 Y HN 2.456 nan 8.280 nan 0.000 0.434 68 G N 2.741 111.347 108.800 -0.324 0.000 3.355 68 G HA2 -0.288 3.675 3.960 0.006 0.000 0.247 68 G HA3 -0.288 3.675 3.960 0.006 0.000 0.247 68 G C 0.690 175.588 174.900 -0.004 0.000 1.818 68 G CA 0.673 45.703 45.100 -0.117 0.000 1.309 68 G HN 1.353 nan 8.290 nan 0.000 0.546 69 T N -1.820 112.672 114.554 -0.104 0.000 2.975 69 T HA 0.420 4.774 4.350 0.006 0.000 0.261 69 T C -0.161 174.506 174.700 -0.055 0.000 0.984 69 T CA 1.042 63.169 62.100 0.045 0.000 0.911 69 T CB 0.760 69.649 68.868 0.036 0.000 1.127 69 T HN 0.461 nan 8.240 nan 0.000 0.514 70 D N 0.879 120.992 120.400 -0.479 0.000 2.502 70 D HA 0.585 5.228 4.640 0.006 0.000 0.249 70 D C -1.370 174.527 176.300 -0.672 0.000 1.092 70 D CA -0.266 53.540 54.000 -0.324 0.000 0.839 70 D CB 1.782 42.485 40.800 -0.162 0.000 1.264 70 D HN 0.224 nan 8.370 nan 0.000 0.511 71 F N 0.176 120.207 119.950 0.135 0.000 2.599 71 F HA 0.468 4.998 4.527 0.006 0.000 0.311 71 F C 0.516 176.489 175.800 0.288 0.000 1.076 71 F CA -0.742 57.390 58.000 0.221 0.000 0.937 71 F CB 2.389 41.541 39.000 0.255 0.000 1.282 71 F HN 0.094 nan 8.300 nan 0.000 0.460 72 T N 0.046 114.858 114.554 0.430 0.000 2.896 72 T HA 0.784 5.137 4.350 0.006 0.000 0.297 72 T C -1.873 172.740 174.700 -0.145 0.000 1.108 72 T CA -0.787 61.418 62.100 0.174 0.000 1.004 72 T CB 1.974 70.864 68.868 0.036 0.000 1.159 72 T HN 0.635 nan 8.240 nan 0.000 0.499 73 L N 1.365 122.227 121.223 -0.601 0.000 2.385 73 L HA 0.757 5.100 4.340 0.006 0.000 0.273 73 L C -0.680 175.890 176.870 -0.499 0.000 0.990 73 L CA -0.028 54.281 54.840 -0.885 0.000 0.821 73 L CB 2.248 43.291 42.059 -1.693 0.000 1.279 73 L HN 0.968 nan 8.230 nan 0.000 0.412 74 T N 6.269 120.602 114.554 -0.368 0.000 2.797 74 T HA 0.633 4.986 4.350 0.006 0.000 0.279 74 T C -0.305 174.183 174.700 -0.353 0.000 0.991 74 T CA -0.093 61.829 62.100 -0.296 0.000 0.979 74 T CB 0.828 69.578 68.868 -0.198 0.000 0.943 74 T HN 0.427 nan 8.240 nan 0.000 0.444 75 I N 2.521 122.841 120.570 -0.416 0.000 2.362 75 I HA 0.365 4.539 4.170 0.006 0.000 0.289 75 I C 0.387 176.264 176.117 -0.401 0.000 0.994 75 I CA -0.545 60.418 61.300 -0.561 0.000 1.158 75 I CB 1.570 39.136 38.000 -0.722 0.000 1.315 75 I HN 0.492 nan 8.210 nan 0.000 0.451 76 S N 4.853 120.338 115.700 -0.359 0.000 2.654 76 S HA 0.351 4.824 4.470 0.006 0.000 0.283 76 S C 0.029 174.496 174.600 -0.221 0.000 1.180 76 S CA -0.864 57.196 58.200 -0.233 0.000 1.021 76 S CB 1.045 64.141 63.200 -0.172 0.000 1.018 76 S HN 0.552 nan 8.310 nan 0.000 0.532 77 K N 1.094 121.409 120.400 -0.142 0.000 3.490 77 K HA -0.177 4.146 4.320 0.006 0.000 0.273 77 K C -0.754 175.779 176.600 -0.111 0.000 0.916 77 K CA 0.075 56.303 56.287 -0.098 0.000 0.718 77 K CB -1.474 30.980 32.500 -0.076 0.000 1.477 77 K HN 0.520 nan 8.250 nan 0.000 0.452 78 L N 1.690 122.838 121.223 -0.125 0.000 2.640 78 L HA -0.155 4.188 4.340 0.006 0.000 0.280 78 L C 1.247 178.132 176.870 0.024 0.000 1.229 78 L CA 1.050 55.805 54.840 -0.141 0.000 0.919 78 L CB 0.085 42.038 42.059 -0.177 0.000 1.168 78 L HN 0.291 nan 8.230 nan 0.000 0.496 79 Q N 5.086 124.905 119.800 0.031 0.000 2.215 79 Q HA 0.248 4.592 4.340 0.006 0.000 0.256 79 Q C -1.629 174.543 176.000 0.285 0.000 0.972 79 Q CA -1.874 54.009 55.803 0.132 0.000 0.889 79 Q CB 1.471 30.260 28.738 0.085 0.000 1.281 79 Q HN 0.327 nan 8.270 nan 0.000 0.456 80 P HA -0.257 nan 4.420 nan 0.000 0.216 80 P C 0.867 178.372 177.300 0.342 0.000 1.150 80 P CA 1.409 64.693 63.100 0.307 0.000 0.843 80 P CB 0.175 31.945 31.700 0.115 0.000 0.787 81 E N -0.581 119.752 120.200 0.220 0.000 2.409 81 E HA -0.172 4.182 4.350 0.006 0.000 0.198 81 E C 0.647 177.376 176.600 0.213 0.000 1.024 81 E CA 1.058 57.570 56.400 0.186 0.000 0.861 81 E CB -0.948 28.832 29.700 0.133 0.000 0.788 81 E HN 0.285 nan 8.360 nan 0.000 0.521 82 D N 0.437 120.965 120.400 0.213 0.000 2.347 82 D HA -0.005 4.639 4.640 0.006 0.000 0.215 82 D C -0.242 176.102 176.300 0.073 0.000 0.976 82 D CA 0.309 54.404 54.000 0.158 0.000 0.884 82 D CB -0.329 40.443 40.800 -0.047 0.000 0.915 82 D HN 0.176 nan 8.370 nan 0.000 0.526 83 F N 1.076 121.131 119.950 0.175 0.000 2.462 83 F HA 0.437 4.967 4.527 0.005 0.000 0.354 83 F C 0.846 176.720 175.800 0.123 0.000 1.192 83 F CA -0.400 57.698 58.000 0.164 0.000 1.173 83 F CB 0.393 39.458 39.000 0.109 0.000 1.402 83 F HN -0.178 nan 8.300 nan 0.000 0.595 84 A N 1.459 124.391 122.820 0.187 0.000 2.765 84 A HA 0.822 5.145 4.320 0.006 0.000 0.305 84 A C -0.696 176.837 177.584 -0.086 0.000 1.229 84 A CA -0.745 51.295 52.037 0.005 0.000 0.653 84 A CB 0.846 19.758 19.000 -0.146 0.000 1.375 84 A HN 0.216 nan 8.150 nan 0.000 0.540 85 T N 0.719 115.135 114.554 -0.229 0.000 2.824 85 T HA 0.619 4.972 4.350 0.006 0.000 0.280 85 T C -1.476 172.913 174.700 -0.518 0.000 0.995 85 T CA 0.332 62.272 62.100 -0.267 0.000 1.009 85 T CB 0.358 69.088 68.868 -0.230 0.000 0.955 85 T HN 0.324 nan 8.240 nan 0.000 0.452 86 Y N 1.447 121.648 120.300 -0.166 0.000 2.409 86 Y HA 0.569 5.123 4.550 0.006 0.000 0.339 86 Y C -0.605 175.219 175.900 -0.127 0.000 1.033 86 Y CA -0.912 57.192 58.100 0.006 0.000 1.094 86 Y CB 1.298 39.844 38.460 0.143 0.000 1.210 86 Y HN 0.570 nan 8.280 nan 0.000 0.456 87 Y N 1.409 121.971 120.300 0.438 0.000 2.425 87 Y HA 0.501 5.054 4.550 0.005 0.000 0.344 87 Y C 0.025 176.128 175.900 0.338 0.000 0.969 87 Y CA -1.508 56.795 58.100 0.339 0.000 1.052 87 Y CB 1.337 39.945 38.460 0.246 0.000 1.215 87 Y HN 0.776 nan 8.280 nan 0.000 0.451 88 c N 2.428 121.119 118.600 0.152 0.000 2.362 88 c HA 0.911 5.484 4.570 0.006 0.000 0.363 88 c C -0.546 173.474 174.090 -0.116 0.000 1.220 88 c CA -1.023 55.047 56.329 -0.431 0.000 2.379 88 c CB 0.736 42.574 42.510 -1.119 0.000 2.351 88 c HN 0.848 nan 8.230 nan 0.000 0.582 89 L N 1.893 122.934 121.223 -0.304 0.000 2.505 89 L HA 0.516 4.859 4.340 0.006 0.000 0.266 89 L C -0.634 176.018 176.870 -0.363 0.000 0.954 89 L CA -0.182 54.441 54.840 -0.362 0.000 0.852 89 L CB 1.830 43.708 42.059 -0.302 0.000 1.282 89 L HN 0.977 nan 8.230 nan 0.000 0.403 90 Q N 2.508 122.107 119.800 -0.334 0.000 2.267 90 Q HA 0.603 4.946 4.340 0.006 0.000 0.255 90 Q C -0.360 175.549 176.000 -0.151 0.000 0.923 90 Q CA 0.392 56.026 55.803 -0.281 0.000 0.925 90 Q CB 1.532 30.113 28.738 -0.262 0.000 1.195 90 Q HN 0.629 nan 8.270 nan 0.000 0.417 91 S N 0.449 116.085 115.700 -0.108 0.000 2.592 91 S HA 0.152 4.626 4.470 0.006 0.000 0.243 91 S C -0.108 174.407 174.600 -0.141 0.000 1.160 91 S CA -0.209 57.993 58.200 0.004 0.000 1.145 91 S CB 0.188 63.529 63.200 0.235 0.000 0.909 91 S HN 0.746 nan 8.310 nan 0.000 0.487 92 D N 2.583 122.859 120.400 -0.206 0.000 2.216 92 D HA 0.063 4.707 4.640 0.006 0.000 0.208 92 D C 0.401 176.566 176.300 -0.225 0.000 0.960 92 D CA 1.047 54.938 54.000 -0.181 0.000 0.861 92 D CB 0.207 40.915 40.800 -0.154 0.000 0.985 92 D HN 0.756 nan 8.370 nan 0.000 0.493 93 N N -1.350 117.161 118.700 -0.314 0.000 2.710 93 N HA 0.241 4.984 4.740 0.006 0.000 0.257 93 N C -1.599 173.663 175.510 -0.413 0.000 1.327 93 N CA -0.819 52.049 53.050 -0.303 0.000 0.861 93 N CB 0.951 39.327 38.487 -0.185 0.000 1.532 93 N HN -0.148 nan 8.380 nan 0.000 0.499 94 L N 0.577 121.592 121.223 -0.346 0.000 2.371 94 L HA 0.538 4.881 4.340 0.006 0.000 0.272 94 L C -1.694 175.069 176.870 -0.177 0.000 1.124 94 L CA -1.688 52.966 54.840 -0.310 0.000 0.816 94 L CB 0.411 42.344 42.059 -0.210 0.000 1.129 94 L HN 0.585 nan 8.230 nan 0.000 0.448 95 P HA 0.192 nan 4.420 nan 0.000 0.278 95 P C -0.686 176.521 177.300 -0.155 0.000 1.238 95 P CA -0.461 62.577 63.100 -0.103 0.000 0.794 95 P CB 0.506 32.197 31.700 -0.014 0.000 0.955 96 F N 1.215 121.101 119.950 -0.106 0.000 2.629 96 F HA 0.134 4.663 4.527 0.004 0.000 0.377 96 F C 1.519 177.200 175.800 -0.198 0.000 1.101 96 F CA 1.165 59.048 58.000 -0.195 0.000 1.301 96 F CB -0.094 38.766 39.000 -0.233 0.000 1.062 96 F HN 0.285 nan 8.300 nan 0.000 0.583 97 T N 0.704 115.191 114.554 -0.112 0.000 2.912 97 T HA 0.695 5.048 4.350 0.006 0.000 0.299 97 T C -0.972 173.609 174.700 -0.198 0.000 1.052 97 T CA -0.909 61.147 62.100 -0.073 0.000 0.996 97 T CB 1.241 70.089 68.868 -0.034 0.000 1.070 97 T HN 0.199 nan 8.240 nan 0.000 0.465 98 F N 0.746 120.671 119.950 -0.042 0.000 2.492 98 F HA 0.692 5.222 4.527 0.006 0.000 0.327 98 F C 1.298 177.095 175.800 -0.004 0.000 1.079 98 F CA -0.552 57.418 58.000 -0.049 0.000 0.967 98 F CB 1.640 40.569 39.000 -0.119 0.000 1.169 98 F HN 1.006 nan 8.300 nan 0.000 0.472 99 G N 0.876 109.804 108.800 0.213 0.000 2.636 99 G HA2 0.137 4.101 3.960 0.006 0.000 0.246 99 G HA3 0.137 4.101 3.960 0.006 0.000 0.246 99 G C 0.540 175.603 174.900 0.270 0.000 1.216 99 G CA -0.426 44.781 45.100 0.179 0.000 0.854 99 G HN 0.709 nan 8.290 nan 0.000 0.572 100 Q N 0.381 120.288 119.800 0.178 0.000 2.472 100 Q HA 0.227 4.570 4.340 0.006 0.000 0.208 100 Q C 0.772 176.862 176.000 0.150 0.000 0.958 100 Q CA 1.060 56.963 55.803 0.167 0.000 0.932 100 Q CB -0.308 28.479 28.738 0.082 0.000 1.007 100 Q HN 1.771 nan 8.270 nan 0.000 0.508 101 G N 0.039 108.875 108.800 0.060 0.000 2.650 101 G HA2 -0.124 3.840 3.960 0.006 0.000 0.686 101 G HA3 -0.124 3.840 3.960 0.006 0.000 0.686 101 G C -0.995 173.768 174.900 -0.229 0.000 1.205 101 G CA -0.309 44.603 45.100 -0.314 0.000 0.781 101 G HN 0.164 nan 8.290 nan 0.000 0.648 102 T N 1.462 115.894 114.554 -0.203 0.000 2.847 102 T HA 0.539 4.893 4.350 0.006 0.000 0.291 102 T C -0.031 174.638 174.700 -0.052 0.000 0.998 102 T CA -0.558 61.482 62.100 -0.100 0.000 0.967 102 T CB 1.592 70.494 68.868 0.057 0.000 0.954 102 T HN 0.756 nan 8.240 nan 0.000 0.441 103 K N 4.277 124.622 120.400 -0.092 0.000 2.248 103 K HA 0.439 4.762 4.320 0.006 0.000 0.281 103 K C -0.884 175.848 176.600 0.220 0.000 1.054 103 K CA -0.671 55.665 56.287 0.081 0.000 0.903 103 K CB 0.126 32.715 32.500 0.150 0.000 1.077 103 K HN 0.513 nan 8.250 nan 0.000 0.474 104 L N 4.079 125.462 121.223 0.268 0.000 2.275 104 L HA 0.409 4.752 4.340 0.006 0.000 0.288 104 L C 0.319 177.489 176.870 0.499 0.000 1.046 104 L CA -0.530 54.506 54.840 0.327 0.000 0.805 104 L CB 1.317 43.499 42.059 0.204 0.000 1.193 104 L HN 0.722 nan 8.230 nan 0.000 0.426 105 E N 4.044 124.553 120.200 0.515 0.000 2.227 105 E HA 0.426 4.779 4.350 0.006 0.000 0.268 105 E C -0.940 175.829 176.600 0.282 0.000 0.907 105 E CA -0.862 55.792 56.400 0.423 0.000 0.786 105 E CB 2.128 32.054 29.700 0.377 0.000 1.191 105 E HN 0.482 nan 8.360 nan 0.000 0.411 106 I N 3.780 124.238 120.570 -0.186 0.000 2.452 106 I HA 0.076 4.249 4.170 0.006 0.000 0.287 106 I C 0.636 176.631 176.117 -0.204 0.000 1.079 106 I CA 0.033 60.981 61.300 -0.587 0.000 1.387 106 I CB 0.519 38.035 38.000 -0.806 0.000 1.404 106 I HN 0.345 nan 8.210 nan 0.000 0.522 107 K N 8.128 128.457 120.400 -0.118 0.000 2.322 107 K HA 0.396 4.719 4.320 0.006 0.000 0.283 107 K C -0.237 176.177 176.600 -0.310 0.000 1.042 107 K CA -0.354 55.886 56.287 -0.079 0.000 0.958 107 K CB 0.747 33.283 32.500 0.060 0.000 0.984 107 K HN 0.725 nan 8.250 nan 0.000 0.473 108 R N 0.478 120.611 120.500 -0.611 0.000 2.906 108 R HA 0.376 4.719 4.340 0.006 0.000 0.258 108 R C -0.887 175.214 176.300 -0.333 0.000 1.156 108 R CA -0.983 54.821 56.100 -0.494 0.000 0.996 108 R CB 0.165 30.113 30.300 -0.586 0.000 1.259 108 R HN 0.576 nan 8.270 nan 0.000 0.462 109 T N -1.282 113.173 114.554 -0.166 0.000 2.860 109 T HA 0.212 4.565 4.350 0.006 0.000 0.299 109 T C 0.522 175.299 174.700 0.128 0.000 1.045 109 T CA -0.814 61.284 62.100 -0.003 0.000 1.071 109 T CB 1.203 70.073 68.868 0.004 0.000 0.985 109 T HN 0.444 nan 8.240 nan 0.000 0.537 110 V N 1.434 121.469 119.914 0.201 0.000 2.694 110 V HA 0.443 4.566 4.120 0.006 0.000 0.306 110 V C 0.265 176.503 176.094 0.240 0.000 1.054 110 V CA 0.336 62.806 62.300 0.283 0.000 1.161 110 V CB -0.322 31.615 31.823 0.190 0.000 0.916 110 V HN 1.319 nan 8.190 nan 0.000 0.490 111 A N 6.621 129.635 122.820 0.323 0.000 2.385 111 A HA 0.849 5.172 4.320 0.006 0.000 0.290 111 A C -0.020 177.713 177.584 0.248 0.000 1.094 111 A CA -0.114 52.065 52.037 0.236 0.000 0.729 111 A CB 1.227 20.346 19.000 0.198 0.000 1.194 111 A HN 1.871 nan 8.150 nan 0.000 0.442 112 A N 4.340 127.254 122.820 0.157 0.000 2.445 112 A HA 0.635 4.959 4.320 0.006 0.000 0.242 112 A C -2.150 175.423 177.584 -0.019 0.000 1.075 112 A CA -0.961 51.109 52.037 0.056 0.000 0.777 112 A CB -0.397 18.633 19.000 0.050 0.000 1.013 112 A HN 0.597 nan 8.150 nan 0.000 0.493 113 P HA 0.198 nan 4.420 nan 0.000 0.275 113 P C -0.529 176.732 177.300 -0.064 0.000 1.228 113 P CA -0.188 62.880 63.100 -0.053 0.000 0.786 113 P CB 0.871 32.416 31.700 -0.259 0.000 0.927 114 S N 0.817 116.515 115.700 -0.004 0.000 2.513 114 S HA 0.336 4.809 4.470 0.006 0.000 0.276 114 S C 0.171 174.613 174.600 -0.264 0.000 1.254 114 S CA -0.542 57.566 58.200 -0.153 0.000 1.053 114 S CB 0.462 63.643 63.200 -0.032 0.000 0.958 114 S HN 0.210 nan 8.310 nan 0.000 0.491 115 V N 4.211 123.809 119.914 -0.526 0.000 2.459 115 V HA 0.613 4.736 4.120 0.006 0.000 0.295 115 V C -0.913 174.755 176.094 -0.710 0.000 1.029 115 V CA -0.607 61.448 62.300 -0.409 0.000 0.874 115 V CB 0.843 32.505 31.823 -0.268 0.000 0.985 115 V HN 0.786 nan 8.190 nan 0.000 0.438 116 F N 4.049 123.939 119.950 -0.099 0.000 2.576 116 F HA 0.680 5.210 4.527 0.005 0.000 0.313 116 F C -0.277 175.353 175.800 -0.285 0.000 1.078 116 F CA -0.625 57.237 58.000 -0.230 0.000 0.921 116 F CB 2.055 40.871 39.000 -0.307 0.000 1.232 116 F HN 0.321 nan 8.300 nan 0.000 0.459 117 I N 2.332 122.793 120.570 -0.183 0.000 2.509 117 I HA 0.570 4.743 4.170 0.006 0.000 0.293 117 I C -1.733 174.196 176.117 -0.314 0.000 1.020 117 I CA -0.725 60.540 61.300 -0.058 0.000 1.088 117 I CB 1.426 39.551 38.000 0.209 0.000 1.267 117 I HN 0.447 nan 8.210 nan 0.000 0.430 118 F N 7.490 127.549 119.950 0.182 0.000 2.460 118 F HA 0.537 5.067 4.527 0.005 0.000 0.341 118 F C -2.240 173.499 175.800 -0.101 0.000 1.130 118 F CA -2.312 55.694 58.000 0.010 0.000 0.962 118 F CB 1.076 40.089 39.000 0.021 0.000 1.171 118 F HN 0.249 nan 8.300 nan 0.000 0.436 119 P HA 0.150 nan 4.420 nan 0.000 0.272 119 P C -2.498 174.674 177.300 -0.212 0.000 1.240 119 P CA -1.123 61.644 63.100 -0.554 0.000 0.791 119 P CB -0.129 30.996 31.700 -0.958 0.000 0.978 120 P HA 0.020 nan 4.420 nan 0.000 0.269 120 P C -0.142 177.046 177.300 -0.187 0.000 1.209 120 P CA 0.094 63.033 63.100 -0.269 0.000 0.776 120 P CB 0.163 31.557 31.700 -0.510 0.000 0.876 121 S N 0.988 116.607 115.700 -0.135 0.000 2.585 121 S HA 0.091 4.564 4.470 0.006 0.000 0.273 121 S C 0.867 175.421 174.600 -0.077 0.000 1.339 121 S CA -0.349 57.797 58.200 -0.091 0.000 1.028 121 S CB 0.391 63.544 63.200 -0.078 0.000 0.906 121 S HN 0.348 nan 8.310 nan 0.000 0.528 122 D N 0.911 121.284 120.400 -0.044 0.000 2.144 122 D HA -0.124 4.520 4.640 0.006 0.000 0.199 122 D C 1.701 177.984 176.300 -0.028 0.000 0.984 122 D CA 1.318 55.304 54.000 -0.023 0.000 0.834 122 D CB -0.257 40.539 40.800 -0.007 0.000 0.955 122 D HN 0.864 nan 8.370 nan 0.000 0.465 123 E N 0.648 120.827 120.200 -0.035 0.000 2.085 123 E HA -0.222 4.131 4.350 0.006 0.000 0.194 123 E C 2.022 178.597 176.600 -0.041 0.000 0.994 123 E CA 0.901 57.281 56.400 -0.034 0.000 0.801 123 E CB 0.078 29.756 29.700 -0.036 0.000 0.743 123 E HN 0.267 nan 8.360 nan 0.000 0.453 124 Q N 0.285 120.049 119.800 -0.059 0.000 2.079 124 Q HA -0.145 4.199 4.340 0.006 0.000 0.200 124 Q C 2.437 178.397 176.000 -0.065 0.000 0.974 124 Q CA 0.947 56.709 55.803 -0.069 0.000 0.840 124 Q CB -0.028 28.653 28.738 -0.096 0.000 0.898 124 Q HN 0.347 nan 8.270 nan 0.000 0.430 125 L N 0.636 121.817 121.223 -0.069 0.000 2.127 125 L HA -0.232 4.111 4.340 0.006 0.000 0.211 125 L C 2.373 179.235 176.870 -0.012 0.000 1.089 125 L CA 1.384 56.199 54.840 -0.042 0.000 0.757 125 L CB -0.339 41.711 42.059 -0.014 0.000 0.899 125 L HN 0.183 nan 8.230 nan 0.000 0.434 126 K N -0.185 120.207 120.400 -0.013 0.000 2.281 126 K HA -0.140 4.184 4.320 0.006 0.000 0.203 126 K C 2.011 178.606 176.600 -0.008 0.000 1.046 126 K CA 1.626 57.910 56.287 -0.006 0.000 0.938 126 K CB -0.116 32.379 32.500 -0.009 0.000 0.737 126 K HN 0.407 nan 8.250 nan 0.000 0.458 127 S N -1.393 114.297 115.700 -0.016 0.000 2.556 127 S HA 0.190 4.664 4.470 0.006 0.000 0.216 127 S C 1.256 175.848 174.600 -0.012 0.000 0.970 127 S CA 0.179 58.370 58.200 -0.016 0.000 0.912 127 S CB 0.801 63.987 63.200 -0.023 0.000 0.790 127 S HN 0.398 nan 8.310 nan 0.000 0.504 128 G N 0.013 108.807 108.800 -0.009 0.000 2.179 128 G HA2 -0.159 3.804 3.960 0.006 0.000 0.220 128 G HA3 -0.159 3.804 3.960 0.006 0.000 0.220 128 G C 0.073 174.970 174.900 -0.005 0.000 0.990 128 G CA 0.033 45.133 45.100 0.000 0.000 0.646 128 G HN 0.646 nan 8.290 nan 0.000 0.517 129 T N 0.118 114.655 114.554 -0.028 0.000 2.907 129 T HA 0.789 5.143 4.350 0.006 0.000 0.292 129 T C -0.322 174.316 174.700 -0.103 0.000 1.043 129 T CA 0.318 62.390 62.100 -0.047 0.000 1.003 129 T CB 2.085 70.925 68.868 -0.047 0.000 1.084 129 T HN 1.483 nan 8.240 nan 0.000 0.483 130 A N 1.719 124.454 122.820 -0.143 0.000 2.332 130 A HA 0.718 5.041 4.320 0.006 0.000 0.300 130 A C -0.300 177.134 177.584 -0.250 0.000 1.153 130 A CA -0.685 51.174 52.037 -0.297 0.000 0.764 130 A CB 0.907 19.596 19.000 -0.518 0.000 1.174 130 A HN 0.644 nan 8.150 nan 0.000 0.467 131 S N 1.261 116.822 115.700 -0.231 0.000 2.433 131 S HA 0.547 5.020 4.470 0.006 0.000 0.310 131 S C -0.212 174.285 174.600 -0.170 0.000 1.097 131 S CA -0.499 57.596 58.200 -0.175 0.000 1.103 131 S CB 1.306 64.439 63.200 -0.112 0.000 0.992 131 S HN 0.600 nan 8.310 nan 0.000 0.469 132 V N 3.853 123.657 119.914 -0.184 0.000 2.398 132 V HA 0.514 4.637 4.120 0.006 0.000 0.286 132 V C -0.210 175.934 176.094 0.084 0.000 1.026 132 V CA -0.696 61.569 62.300 -0.059 0.000 0.868 132 V CB 1.418 33.173 31.823 -0.113 0.000 0.982 132 V HN 0.646 nan 8.190 nan 0.000 0.443 133 V N 3.731 123.860 119.914 0.358 0.000 2.495 133 V HA 0.450 4.573 4.120 0.006 0.000 0.298 133 V C -0.240 176.252 176.094 0.664 0.000 1.031 133 V CA -0.479 62.116 62.300 0.490 0.000 0.871 133 V CB 1.834 33.868 31.823 0.352 0.000 0.988 133 V HN 1.033 nan 8.190 nan 0.000 0.432 134 c N 6.824 125.789 118.600 0.608 0.000 2.345 134 c HA 0.806 5.380 4.570 0.006 0.000 0.323 134 c C -0.635 173.626 174.090 0.286 0.000 1.276 134 c CA -0.598 55.926 56.329 0.325 0.000 1.543 134 c CB 0.508 42.991 42.510 -0.045 0.000 2.211 134 c HN 0.857 nan 8.230 nan 0.000 0.493 135 L N 6.801 128.206 121.223 0.302 0.000 2.313 135 L HA 0.775 5.118 4.340 0.006 0.000 0.283 135 L C -1.274 175.758 176.870 0.270 0.000 1.013 135 L CA -0.125 54.915 54.840 0.333 0.000 0.816 135 L CB 1.320 43.659 42.059 0.467 0.000 1.236 135 L HN 0.589 nan 8.230 nan 0.000 0.419 136 L N 5.105 126.466 121.223 0.230 0.000 2.280 136 L HA 0.514 4.858 4.340 0.006 0.000 0.287 136 L C -0.364 176.743 176.870 0.394 0.000 1.023 136 L CA -0.092 54.861 54.840 0.189 0.000 0.819 136 L CB 1.115 43.154 42.059 -0.033 0.000 1.212 136 L HN 0.641 nan 8.230 nan 0.000 0.420 137 N N 2.744 121.662 118.700 0.363 0.000 2.400 137 N HA 0.393 5.137 4.740 0.006 0.000 0.288 137 N C -0.672 175.010 175.510 0.287 0.000 1.024 137 N CA -0.264 52.986 53.050 0.332 0.000 0.894 137 N CB 0.704 39.407 38.487 0.360 0.000 1.173 137 N HN 0.416 nan 8.380 nan 0.000 0.487 138 N N 1.658 120.457 118.700 0.166 0.000 2.681 138 N HA -0.216 4.527 4.740 0.006 0.000 0.259 138 N C -1.453 174.136 175.510 0.133 0.000 1.066 138 N CA 0.934 54.026 53.050 0.070 0.000 0.717 138 N CB -1.576 36.955 38.487 0.072 0.000 0.885 138 N HN 0.496 nan 8.380 nan 0.000 0.547 139 F N -1.526 118.473 119.950 0.082 0.000 2.598 139 F HA 0.847 5.377 4.527 0.004 0.000 0.327 139 F C -0.428 175.540 175.800 0.281 0.000 1.057 139 F CA -1.366 56.663 58.000 0.048 0.000 0.957 139 F CB 1.501 40.351 39.000 -0.250 0.000 1.278 139 F HN 0.038 nan 8.300 nan 0.000 0.484 140 Y N 2.139 122.703 120.300 0.440 0.000 2.424 140 Y HA 0.470 5.024 4.550 0.006 0.000 0.323 140 Y C -2.981 173.201 175.900 0.471 0.000 1.174 140 Y CA -2.150 56.202 58.100 0.419 0.000 1.060 140 Y CB 2.330 40.916 38.460 0.211 0.000 1.314 140 Y HN 0.539 nan 8.280 nan 0.000 0.439 141 P HA 0.208 nan 4.420 nan 0.000 0.279 141 P C 0.081 177.298 177.300 -0.137 0.000 1.282 141 P CA -0.117 62.458 63.100 -0.876 0.000 0.788 141 P CB 1.227 32.551 31.700 -0.627 0.000 1.139 142 R N -0.367 119.901 120.500 -0.386 0.000 2.115 142 R HA -0.085 4.258 4.340 0.006 0.000 0.230 142 R C 0.098 176.377 176.300 -0.035 0.000 1.111 142 R CA 0.939 56.768 56.100 -0.451 0.000 0.976 142 R CB -0.281 29.390 30.300 -1.049 0.000 0.870 142 R HN 0.501 nan 8.270 nan 0.000 0.445 143 E N 0.375 120.509 120.200 -0.110 0.000 2.417 143 E HA 0.232 4.585 4.350 0.006 0.000 0.261 143 E C -0.945 175.646 176.600 -0.015 0.000 1.000 143 E CA 0.427 56.772 56.400 -0.092 0.000 0.919 143 E CB 1.342 30.950 29.700 -0.153 0.000 0.955 143 E HN 0.342 nan 8.360 nan 0.000 0.455 144 A N 3.473 126.269 122.820 -0.040 0.000 2.517 144 A HA 0.510 4.833 4.320 0.006 0.000 0.297 144 A C -1.151 176.369 177.584 -0.106 0.000 1.050 144 A CA -0.924 51.057 52.037 -0.092 0.000 0.694 144 A CB 1.397 20.200 19.000 -0.329 0.000 1.277 144 A HN 0.442 nan 8.150 nan 0.000 0.400 145 K N 2.096 122.429 120.400 -0.112 0.000 2.274 145 K HA 0.657 4.981 4.320 0.006 0.000 0.262 145 K C -1.594 174.927 176.600 -0.132 0.000 0.961 145 K CA -0.372 55.855 56.287 -0.099 0.000 0.833 145 K CB 1.484 33.934 32.500 -0.083 0.000 1.102 145 K HN 0.453 nan 8.250 nan 0.000 0.436 146 V N 5.059 124.897 119.914 -0.128 0.000 2.409 146 V HA 0.275 4.399 4.120 0.006 0.000 0.291 146 V C -0.651 175.330 176.094 -0.189 0.000 1.020 146 V CA -0.742 61.439 62.300 -0.199 0.000 0.848 146 V CB 1.489 33.188 31.823 -0.207 0.000 0.990 146 V HN 0.797 nan 8.190 nan 0.000 0.430 147 Q N 3.461 123.123 119.800 -0.231 0.000 2.333 147 Q HA 0.418 4.761 4.340 0.006 0.000 0.267 147 Q C -1.455 174.418 176.000 -0.211 0.000 1.012 147 Q CA -0.477 55.238 55.803 -0.146 0.000 0.824 147 Q CB 2.711 31.402 28.738 -0.077 0.000 1.290 147 Q HN 0.709 nan 8.270 nan 0.000 0.449 148 W N 2.182 123.478 121.300 -0.007 0.000 2.417 148 W HA 0.386 5.049 4.660 0.005 0.000 0.317 148 W C 0.069 176.565 176.519 -0.038 0.000 1.121 148 W CA -0.382 56.961 57.345 -0.003 0.000 1.208 148 W CB 1.184 30.659 29.460 0.024 0.000 1.253 148 W HN 0.229 nan 8.180 nan 0.000 0.533 149 K N 2.268 122.796 120.400 0.213 0.000 2.443 149 K HA 0.567 4.891 4.320 0.006 0.000 0.252 149 K C -1.447 175.122 176.600 -0.052 0.000 0.933 149 K CA -0.892 55.420 56.287 0.043 0.000 0.792 149 K CB 2.360 34.849 32.500 -0.018 0.000 1.185 149 K HN 0.141 nan 8.250 nan 0.000 0.425 150 V N 3.329 123.132 119.914 -0.186 0.000 2.376 150 V HA 0.119 4.243 4.120 0.006 0.000 0.287 150 V C -0.474 175.387 176.094 -0.389 0.000 1.015 150 V CA -0.718 61.306 62.300 -0.460 0.000 0.834 150 V CB 1.331 32.818 31.823 -0.559 0.000 1.001 150 V HN 0.869 nan 8.190 nan 0.000 0.428 151 D N 4.868 125.062 120.400 -0.344 0.000 2.686 151 D HA -0.209 4.434 4.640 0.006 0.000 0.235 151 D C 0.986 177.214 176.300 -0.120 0.000 1.160 151 D CA 1.256 55.151 54.000 -0.174 0.000 0.645 151 D CB -0.743 40.020 40.800 -0.063 0.000 1.039 151 D HN 0.885 nan 8.370 nan 0.000 0.423 152 N N -3.462 115.168 118.700 -0.117 0.000 2.936 152 N HA -0.232 4.511 4.740 0.006 0.000 0.236 152 N C 0.198 175.667 175.510 -0.068 0.000 0.930 152 N CA 1.390 54.394 53.050 -0.077 0.000 0.966 152 N CB -1.327 37.126 38.487 -0.056 0.000 1.090 152 N HN 0.572 nan 8.380 nan 0.000 0.592 153 A N 0.853 123.618 122.820 -0.092 0.000 2.276 153 A HA 0.554 4.877 4.320 0.006 0.000 0.300 153 A C 0.427 177.980 177.584 -0.053 0.000 1.235 153 A CA -0.470 51.523 52.037 -0.073 0.000 0.867 153 A CB 0.560 19.501 19.000 -0.099 0.000 1.137 153 A HN 0.270 nan 8.150 nan 0.000 0.527 154 L N 2.895 124.104 121.223 -0.023 0.000 2.462 154 L HA 0.161 4.504 4.340 0.006 0.000 0.272 154 L C -0.016 176.866 176.870 0.021 0.000 1.166 154 L CA 0.610 55.454 54.840 0.008 0.000 0.880 154 L CB 0.394 42.457 42.059 0.006 0.000 1.142 154 L HN 0.652 nan 8.230 nan 0.000 0.473 155 Q N 3.928 123.768 119.800 0.066 0.000 2.274 155 Q HA 0.333 4.677 4.340 0.006 0.000 0.256 155 Q C -0.643 175.404 176.000 0.079 0.000 0.927 155 Q CA -0.063 55.777 55.803 0.063 0.000 0.939 155 Q CB 1.531 30.319 28.738 0.083 0.000 1.201 155 Q HN 0.686 nan 8.270 nan 0.000 0.426 156 S N 0.419 116.146 115.700 0.046 0.000 2.647 156 S HA 0.576 5.049 4.470 0.006 0.000 0.300 156 S C 0.483 175.104 174.600 0.035 0.000 1.129 156 S CA 0.348 58.576 58.200 0.046 0.000 1.029 156 S CB 0.659 63.878 63.200 0.031 0.000 1.007 156 S HN 0.871 nan 8.310 nan 0.000 0.484 157 G N 4.258 113.083 108.800 0.042 0.000 2.157 157 G HA2 -0.229 3.734 3.960 0.006 0.000 0.248 157 G HA3 -0.229 3.734 3.960 0.006 0.000 0.248 157 G C 0.464 175.377 174.900 0.021 0.000 0.979 157 G CA 0.442 45.561 45.100 0.031 0.000 0.650 157 G HN 0.675 nan 8.290 nan 0.000 0.529 158 N N -0.176 118.535 118.700 0.019 0.000 2.220 158 N HA 0.213 4.956 4.740 0.006 0.000 0.195 158 N C 0.647 176.132 175.510 -0.041 0.000 1.123 158 N CA 0.705 53.745 53.050 -0.016 0.000 0.874 158 N CB 0.355 38.824 38.487 -0.031 0.000 0.995 158 N HN 0.622 nan 8.380 nan 0.000 0.498 159 S N -0.589 115.118 115.700 0.013 0.000 2.595 159 S HA 0.486 4.960 4.470 0.006 0.000 0.281 159 S C -1.071 173.577 174.600 0.080 0.000 1.117 159 S CA -0.800 57.422 58.200 0.036 0.000 0.873 159 S CB 2.857 66.148 63.200 0.151 0.000 1.108 159 S HN -0.010 nan 8.310 nan 0.000 0.477 160 Q N 0.249 120.106 119.800 0.095 0.000 2.372 160 Q HA 0.487 4.831 4.340 0.006 0.000 0.273 160 Q C -1.331 174.745 176.000 0.127 0.000 1.078 160 Q CA -0.581 55.278 55.803 0.092 0.000 0.806 160 Q CB 2.767 31.541 28.738 0.059 0.000 1.332 160 Q HN 0.745 nan 8.270 nan 0.000 0.435 161 E N 0.648 120.917 120.200 0.114 0.000 2.244 161 E HA 0.590 4.943 4.350 0.006 0.000 0.266 161 E C -1.218 175.442 176.600 0.101 0.000 0.914 161 E CA -0.534 55.939 56.400 0.122 0.000 0.794 161 E CB 2.351 32.117 29.700 0.109 0.000 1.210 161 E HN 0.329 nan 8.360 nan 0.000 0.414 162 S N 1.190 116.956 115.700 0.110 0.000 2.541 162 S HA 0.547 5.020 4.470 0.006 0.000 0.280 162 S C -1.459 173.211 174.600 0.117 0.000 1.112 162 S CA -0.615 57.644 58.200 0.098 0.000 0.925 162 S CB 1.307 64.558 63.200 0.085 0.000 1.067 162 S HN 0.217 nan 8.310 nan 0.000 0.479 163 V N 3.722 123.702 119.914 0.110 0.000 2.656 163 V HA 0.551 4.674 4.120 0.006 0.000 0.307 163 V C 0.554 176.724 176.094 0.126 0.000 1.051 163 V CA -0.790 61.589 62.300 0.132 0.000 0.893 163 V CB 1.795 33.687 31.823 0.115 0.000 0.999 163 V HN 1.038 nan 8.190 nan 0.000 0.426 164 T N 1.051 115.682 114.554 0.128 0.000 2.813 164 T HA 0.336 4.690 4.350 0.006 0.000 0.297 164 T C 0.065 174.852 174.700 0.145 0.000 1.036 164 T CA -0.646 61.514 62.100 0.100 0.000 1.044 164 T CB 0.764 69.660 68.868 0.047 0.000 0.993 164 T HN 0.606 nan 8.240 nan 0.000 0.535 165 E N 0.912 121.164 120.200 0.087 0.000 2.408 165 E HA 0.022 4.375 4.350 0.006 0.000 0.259 165 E C 0.313 176.866 176.600 -0.078 0.000 1.110 165 E CA -0.169 56.276 56.400 0.075 0.000 0.929 165 E CB 0.447 30.175 29.700 0.047 0.000 0.971 165 E HN 0.749 nan 8.360 nan 0.000 0.438 166 Q N 1.627 121.298 119.800 -0.214 0.000 2.269 166 Q HA -0.110 4.233 4.340 0.006 0.000 0.300 166 Q C -0.580 175.238 176.000 -0.304 0.000 1.070 166 Q CA 0.218 55.683 55.803 -0.563 0.000 0.957 166 Q CB 0.348 28.799 28.738 -0.480 0.000 1.131 166 Q HN 0.312 nan 8.270 nan 0.000 0.377 167 D N 1.501 121.716 120.400 -0.308 0.000 2.493 167 D HA -0.064 4.579 4.640 0.006 0.000 0.240 167 D C 0.900 177.109 176.300 -0.152 0.000 1.142 167 D CA 0.733 54.625 54.000 -0.181 0.000 0.872 167 D CB 0.849 41.555 40.800 -0.157 0.000 1.173 167 D HN 0.610 nan 8.370 nan 0.000 0.467 168 S N 3.091 118.731 115.700 -0.100 0.000 2.447 168 S HA -0.143 4.330 4.470 0.006 0.000 0.233 168 S C 1.379 175.930 174.600 -0.082 0.000 1.006 168 S CA 0.745 58.897 58.200 -0.080 0.000 0.957 168 S CB 0.000 63.173 63.200 -0.045 0.000 0.773 168 S HN 0.497 nan 8.310 nan 0.000 0.507 169 K N 1.144 121.495 120.400 -0.081 0.000 2.141 169 K HA 0.052 4.375 4.320 0.006 0.000 0.202 169 K C 1.230 177.776 176.600 -0.091 0.000 1.045 169 K CA 1.190 57.434 56.287 -0.073 0.000 0.971 169 K CB -0.045 32.423 32.500 -0.052 0.000 0.795 169 K HN 0.554 nan 8.250 nan 0.000 0.459 170 D N -1.102 119.234 120.400 -0.105 0.000 2.433 170 D HA 0.071 4.715 4.640 0.006 0.000 0.211 170 D C -0.160 176.040 176.300 -0.167 0.000 1.114 170 D CA -0.031 53.901 54.000 -0.114 0.000 0.837 170 D CB 0.606 41.359 40.800 -0.079 0.000 0.984 170 D HN -0.102 nan 8.370 nan 0.000 0.505 171 S N -0.799 114.777 115.700 -0.207 0.000 3.476 171 S HA -0.190 4.284 4.470 0.006 0.000 0.309 171 S C 0.626 175.045 174.600 -0.301 0.000 1.222 171 S CA 1.107 59.138 58.200 -0.282 0.000 0.922 171 S CB -2.607 60.400 63.200 -0.321 0.000 1.023 171 S HN 0.855 nan 8.310 nan 0.000 0.591 172 T N -1.415 112.986 114.554 -0.254 0.000 2.897 172 T HA 0.739 5.092 4.350 0.006 0.000 0.278 172 T C -0.250 174.159 174.700 -0.485 0.000 0.981 172 T CA -0.577 61.397 62.100 -0.210 0.000 0.973 172 T CB 0.935 69.750 68.868 -0.089 0.000 1.092 172 T HN 0.184 nan 8.240 nan 0.000 0.543 173 Y N -0.801 119.264 120.300 -0.393 0.000 2.562 173 Y HA 0.640 5.194 4.550 0.006 0.000 0.343 173 Y C 0.456 175.915 175.900 -0.736 0.000 1.025 173 Y CA -0.842 56.922 58.100 -0.560 0.000 1.082 173 Y CB 2.629 40.627 38.460 -0.770 0.000 1.264 173 Y HN 0.764 nan 8.280 nan 0.000 0.478 174 S N 1.949 117.537 115.700 -0.186 0.000 2.599 174 S HA 0.746 5.219 4.470 0.006 0.000 0.294 174 S C -1.718 173.013 174.600 0.219 0.000 1.094 174 S CA -0.823 57.403 58.200 0.043 0.000 0.931 174 S CB 2.006 65.262 63.200 0.094 0.000 1.093 174 S HN 0.576 nan 8.310 nan 0.000 0.488 175 L N 2.067 123.528 121.223 0.397 0.000 2.455 175 L HA 0.750 5.094 4.340 0.006 0.000 0.264 175 L C -0.899 176.119 176.870 0.245 0.000 0.968 175 L CA -0.245 54.790 54.840 0.324 0.000 0.827 175 L CB 1.965 44.266 42.059 0.404 0.000 1.317 175 L HN 0.807 nan 8.230 nan 0.000 0.407 176 S N 2.197 118.015 115.700 0.197 0.000 2.503 176 S HA 0.745 5.219 4.470 0.006 0.000 0.301 176 S C -0.748 173.974 174.600 0.204 0.000 1.087 176 S CA -0.588 57.733 58.200 0.201 0.000 1.042 176 S CB 1.872 65.178 63.200 0.176 0.000 1.043 176 S HN 0.655 nan 8.310 nan 0.000 0.489 177 S N 1.576 117.436 115.700 0.266 0.000 2.561 177 S HA 0.655 5.128 4.470 0.006 0.000 0.303 177 S C -0.989 173.899 174.600 0.479 0.000 1.110 177 S CA -0.447 57.966 58.200 0.354 0.000 1.034 177 S CB 1.106 64.526 63.200 0.367 0.000 1.010 177 S HN 0.815 nan 8.310 nan 0.000 0.482 178 T N 5.208 119.945 114.554 0.305 0.000 2.770 178 T HA 0.437 4.790 4.350 0.006 0.000 0.283 178 T C -0.778 173.881 174.700 -0.067 0.000 0.988 178 T CA -0.375 61.809 62.100 0.140 0.000 0.957 178 T CB 0.935 69.844 68.868 0.069 0.000 0.930 178 T HN 0.558 nan 8.240 nan 0.000 0.443 179 L N 4.227 125.191 121.223 -0.431 0.000 2.264 179 L HA 0.569 4.912 4.340 0.006 0.000 0.289 179 L C -0.217 176.441 176.870 -0.352 0.000 1.044 179 L CA 0.228 54.672 54.840 -0.660 0.000 0.807 179 L CB 0.995 42.170 42.059 -1.473 0.000 1.192 179 L HN 0.547 nan 8.230 nan 0.000 0.425 180 T N 6.414 120.842 114.554 -0.210 0.000 2.770 180 T HA 0.711 5.065 4.350 0.006 0.000 0.283 180 T C -0.613 174.036 174.700 -0.085 0.000 0.988 180 T CA -0.271 61.751 62.100 -0.130 0.000 0.957 180 T CB 0.898 69.718 68.868 -0.081 0.000 0.930 180 T HN 0.341 nan 8.240 nan 0.000 0.443 181 L N 2.002 123.191 121.223 -0.056 0.000 2.333 181 L HA 0.640 4.983 4.340 0.006 0.000 0.263 181 L C 0.659 177.543 176.870 0.023 0.000 1.014 181 L CA -0.994 53.856 54.840 0.016 0.000 0.820 181 L CB 1.613 43.738 42.059 0.110 0.000 1.352 181 L HN 0.695 nan 8.230 nan 0.000 0.421 182 S N -0.395 115.337 115.700 0.053 0.000 2.579 182 S HA 0.112 4.585 4.470 0.006 0.000 0.275 182 S C 1.010 175.668 174.600 0.097 0.000 1.345 182 S CA -0.201 58.031 58.200 0.054 0.000 1.031 182 S CB 0.613 63.846 63.200 0.055 0.000 0.892 182 S HN 0.746 nan 8.310 nan 0.000 0.529 183 K N 1.584 122.029 120.400 0.076 0.000 2.074 183 K HA -0.207 4.117 4.320 0.006 0.000 0.209 183 K C 2.226 178.921 176.600 0.158 0.000 1.048 183 K CA 1.529 57.888 56.287 0.121 0.000 0.926 183 K CB -0.944 31.600 32.500 0.073 0.000 0.713 183 K HN 0.805 nan 8.250 nan 0.000 0.444 184 A N 1.705 124.588 122.820 0.104 0.000 1.865 184 A HA -0.228 4.095 4.320 0.006 0.000 0.217 184 A C 1.825 179.474 177.584 0.109 0.000 1.191 184 A CA 2.159 54.247 52.037 0.085 0.000 0.623 184 A CB -0.713 18.321 19.000 0.056 0.000 0.826 184 A HN 0.429 nan 8.150 nan 0.000 0.444 185 D N -1.936 118.551 120.400 0.146 0.000 2.117 185 D HA -0.141 4.503 4.640 0.006 0.000 0.198 185 D C 1.715 178.213 176.300 0.330 0.000 0.982 185 D CA 1.513 55.640 54.000 0.211 0.000 0.828 185 D CB -0.457 40.464 40.800 0.202 0.000 0.967 185 D HN 0.570 nan 8.370 nan 0.000 0.464 186 Y N 2.034 122.448 120.300 0.190 0.000 2.165 186 Y HA -0.188 4.365 4.550 0.005 0.000 0.286 186 Y C 1.837 177.883 175.900 0.244 0.000 1.155 186 Y CA 1.663 59.903 58.100 0.233 0.000 1.164 186 Y CB -0.095 38.406 38.460 0.069 0.000 0.978 186 Y HN 0.000 nan 8.280 nan 0.000 0.513 187 E N 0.055 120.294 120.200 0.064 0.000 2.482 187 E HA -0.117 4.236 4.350 0.006 0.000 0.196 187 E C 1.403 177.958 176.600 -0.075 0.000 1.047 187 E CA 0.860 57.228 56.400 -0.053 0.000 0.869 187 E CB -0.079 29.644 29.700 0.039 0.000 0.836 187 E HN 0.636 nan 8.360 nan 0.000 0.520 188 K N -0.020 120.325 120.400 -0.092 0.000 2.387 188 K HA 0.112 4.435 4.320 0.006 0.000 0.198 188 K C -0.093 176.203 176.600 -0.506 0.000 1.022 188 K CA 0.131 56.258 56.287 -0.266 0.000 1.128 188 K CB 0.208 32.533 32.500 -0.293 0.000 0.853 188 K HN 0.040 nan 8.250 nan 0.000 0.523 189 H N -0.701 118.341 119.070 -0.046 0.000 2.865 189 H HA 0.303 4.863 4.556 0.006 0.000 0.372 189 H C -0.032 175.253 175.328 -0.073 0.000 1.173 189 H CA -1.049 54.941 56.048 -0.097 0.000 1.147 189 H CB 2.449 32.101 29.762 -0.184 0.000 1.805 189 H HN -0.064 nan 8.280 nan 0.000 0.553 190 K N 0.541 120.943 120.400 0.004 0.000 2.309 190 K HA 0.271 4.594 4.320 0.006 0.000 0.210 190 K C -0.491 176.092 176.600 -0.028 0.000 1.114 190 K CA 0.272 56.566 56.287 0.012 0.000 0.912 190 K CB 0.783 33.279 32.500 -0.008 0.000 1.198 190 K HN 0.276 nan 8.250 nan 0.000 0.471 191 V N 3.007 122.807 119.914 -0.190 0.000 2.385 191 V HA 0.231 4.355 4.120 0.006 0.000 0.269 191 V C -1.160 174.639 176.094 -0.491 0.000 1.043 191 V CA -0.482 61.683 62.300 -0.226 0.000 0.906 191 V CB 0.463 32.197 31.823 -0.148 0.000 0.995 191 V HN 0.153 nan 8.190 nan 0.000 0.467 192 Y N 3.249 123.292 120.300 -0.428 0.000 2.334 192 Y HA 0.718 5.271 4.550 0.005 0.000 0.336 192 Y C 0.387 176.150 175.900 -0.228 0.000 0.960 192 Y CA -0.453 57.413 58.100 -0.390 0.000 1.164 192 Y CB 1.823 39.827 38.460 -0.760 0.000 1.155 192 Y HN 0.700 nan 8.280 nan 0.000 0.478 193 A N 2.209 125.083 122.820 0.090 0.000 2.371 193 A HA 0.648 4.971 4.320 0.006 0.000 0.311 193 A C -1.365 176.225 177.584 0.010 0.000 1.068 193 A CA -0.727 51.339 52.037 0.047 0.000 0.744 193 A CB 0.989 19.970 19.000 -0.032 0.000 1.239 193 A HN 0.842 nan 8.150 nan 0.000 0.435 194 c N 2.257 120.733 118.600 -0.206 0.000 2.281 194 c HA 0.687 5.261 4.570 0.006 0.000 0.323 194 c C -0.145 173.739 174.090 -0.344 0.000 1.270 194 c CA -0.329 55.651 56.329 -0.582 0.000 1.559 194 c CB -0.301 41.746 42.510 -0.773 0.000 2.239 194 c HN 0.906 nan 8.230 nan 0.000 0.488 195 E N 4.408 124.420 120.200 -0.313 0.000 2.151 195 E HA 0.608 4.961 4.350 0.006 0.000 0.275 195 E C -1.324 175.146 176.600 -0.218 0.000 0.936 195 E CA -0.364 55.909 56.400 -0.211 0.000 0.777 195 E CB 1.490 31.103 29.700 -0.145 0.000 1.108 195 E HN 0.640 nan 8.360 nan 0.000 0.401 196 V N 4.020 123.819 119.914 -0.190 0.000 2.448 196 V HA 0.344 4.467 4.120 0.006 0.000 0.295 196 V C -0.259 175.754 176.094 -0.135 0.000 1.025 196 V CA -0.614 61.574 62.300 -0.188 0.000 0.859 196 V CB 1.916 33.608 31.823 -0.219 0.000 0.988 196 V HN 0.722 nan 8.190 nan 0.000 0.431 197 T N 4.825 119.309 114.554 -0.117 0.000 2.797 197 T HA 0.587 4.940 4.350 0.006 0.000 0.279 197 T C -0.825 173.852 174.700 -0.038 0.000 0.991 197 T CA -0.340 61.715 62.100 -0.076 0.000 0.979 197 T CB 0.650 69.471 68.868 -0.079 0.000 0.943 197 T HN 0.786 nan 8.240 nan 0.000 0.444 198 H N 1.690 120.674 119.070 -0.143 0.000 3.079 198 H HA 0.162 4.721 4.556 0.005 0.000 0.356 198 H C -0.064 175.213 175.328 -0.085 0.000 1.221 198 H CA -0.511 55.450 56.048 -0.145 0.000 1.185 198 H CB 1.896 31.537 29.762 -0.202 0.000 1.882 198 H HN 0.447 nan 8.280 nan 0.000 0.543 199 Q N 2.004 121.452 119.800 -0.587 0.000 2.364 199 Q HA -0.011 4.333 4.340 0.006 0.000 0.207 199 Q C 1.562 177.500 176.000 -0.103 0.000 0.970 199 Q CA 1.126 56.753 55.803 -0.294 0.000 0.888 199 Q CB 0.137 28.697 28.738 -0.296 0.000 0.951 199 Q HN 0.768 nan 8.270 nan 0.000 0.469 200 G N -0.169 108.678 108.800 0.077 0.000 2.813 200 G HA2 0.146 4.110 3.960 0.006 0.000 0.209 200 G HA3 0.146 4.110 3.960 0.006 0.000 0.209 200 G C 0.470 175.450 174.900 0.134 0.000 1.150 200 G CA -0.088 45.138 45.100 0.211 0.000 0.785 200 G HN 0.112 nan 8.290 nan 0.000 0.535 201 L N 1.165 122.447 121.223 0.099 0.000 2.322 201 L HA 0.258 4.601 4.340 0.006 0.000 0.281 201 L C 1.615 178.487 176.870 0.004 0.000 1.014 201 L CA -0.621 54.240 54.840 0.035 0.000 0.815 201 L CB 2.107 44.176 42.059 0.016 0.000 1.247 201 L HN 0.137 nan 8.230 nan 0.000 0.421 202 S N 0.392 116.090 115.700 -0.003 0.000 2.402 202 S HA -0.041 4.432 4.470 0.006 0.000 0.229 202 S C 0.756 175.344 174.600 -0.020 0.000 1.021 202 S CA 0.565 58.759 58.200 -0.011 0.000 0.974 202 S CB -0.175 63.019 63.200 -0.009 0.000 0.800 202 S HN 0.715 nan 8.310 nan 0.000 0.484 203 S N 0.395 116.080 115.700 -0.024 0.000 2.627 203 S HA 0.713 5.187 4.470 0.006 0.000 0.283 203 S C -3.463 171.112 174.600 -0.042 0.000 1.127 203 S CA -1.798 56.383 58.200 -0.033 0.000 0.863 203 S CB 0.875 64.055 63.200 -0.032 0.000 1.121 203 S HN 0.004 nan 8.310 nan 0.000 0.479 204 P HA 0.222 nan 4.420 nan 0.000 0.265 204 P C -1.064 176.192 177.300 -0.073 0.000 1.187 204 P CA -0.254 62.807 63.100 -0.066 0.000 0.766 204 P CB 0.320 31.978 31.700 -0.069 0.000 0.820 205 V N 3.706 123.564 119.914 -0.093 0.000 2.435 205 V HA 0.315 4.438 4.120 0.006 0.000 0.290 205 V C 0.256 176.278 176.094 -0.120 0.000 1.030 205 V CA -0.050 62.188 62.300 -0.103 0.000 0.881 205 V CB 1.758 33.510 31.823 -0.119 0.000 0.983 205 V HN 0.517 nan 8.190 nan 0.000 0.445 206 T N 5.148 119.639 114.554 -0.104 0.000 2.779 206 T HA 0.511 4.865 4.350 0.006 0.000 0.280 206 T C -0.441 174.203 174.700 -0.094 0.000 0.987 206 T CA -0.659 61.378 62.100 -0.105 0.000 0.966 206 T CB 1.287 70.107 68.868 -0.081 0.000 0.933 206 T HN 0.417 nan 8.240 nan 0.000 0.442 207 K N 2.346 122.686 120.400 -0.099 0.000 2.274 207 K HA 0.709 5.032 4.320 0.006 0.000 0.262 207 K C -0.429 176.178 176.600 0.013 0.000 0.961 207 K CA -0.482 55.773 56.287 -0.054 0.000 0.833 207 K CB 1.296 33.748 32.500 -0.080 0.000 1.102 207 K HN 0.747 nan 8.250 nan 0.000 0.436 208 S N 1.568 117.308 115.700 0.067 0.000 2.651 208 S HA 0.852 5.325 4.470 0.006 0.000 0.279 208 S C -1.077 173.664 174.600 0.234 0.000 1.148 208 S CA -0.975 57.286 58.200 0.102 0.000 0.837 208 S CB 0.941 64.147 63.200 0.011 0.000 1.138 208 S HN 0.441 nan 8.310 nan 0.000 0.478 209 F N -1.080 118.962 119.950 0.153 0.000 2.645 209 F HA 0.708 5.237 4.527 0.005 0.000 0.310 209 F C -1.302 174.608 175.800 0.184 0.000 1.102 209 F CA -1.115 56.971 58.000 0.143 0.000 0.952 209 F CB 1.030 40.113 39.000 0.140 0.000 1.326 209 F HN 0.494 nan 8.300 nan 0.000 0.456 210 N N 1.914 120.789 118.700 0.292 0.000 2.438 210 N HA 0.263 5.006 4.740 0.006 0.000 0.282 210 N C -0.803 174.931 175.510 0.374 0.000 1.037 210 N CA -0.697 52.480 53.050 0.212 0.000 0.942 210 N CB 2.078 40.642 38.487 0.129 0.000 1.136 210 N HN 0.741 nan 8.380 nan 0.000 0.481 211 R N 0.829 121.522 120.500 0.321 0.000 2.585 211 R HA 0.169 4.512 4.340 0.006 0.000 0.275 211 R C 1.034 177.437 176.300 0.172 0.000 1.018 211 R CA 1.376 57.644 56.100 0.280 0.000 1.072 211 R CB -0.072 30.234 30.300 0.011 0.000 0.953 211 R HN 0.831 nan 8.270 nan 0.000 0.419 212 G N 3.158 112.057 108.800 0.165 0.000 3.586 212 G HA2 -0.300 3.663 3.960 0.006 0.000 0.212 212 G HA3 -0.300 3.663 3.960 0.006 0.000 0.212 212 G C -0.080 174.882 174.900 0.105 0.000 1.411 212 G CA 0.180 45.344 45.100 0.108 0.000 0.898 212 G HN 0.663 nan 8.290 nan 0.000 0.575 213 E N 0.000 120.272 120.200 0.120 0.000 2.725 213 E HA 0.000 4.353 4.350 0.006 0.000 0.291 213 E CA 0.000 56.463 56.400 0.105 0.000 0.976 213 E CB 0.000 29.766 29.700 0.110 0.000 0.812 213 E HN 0.000 nan 8.360 nan 0.000 0.440