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 2gpl_1_M DATA FIRST_RESID -8 DATA SEQUENCE TQQPIVTGXT SVISMKYDNG VIIAADTLGS YGSLLRFNGV ERLIPVGDNT DATA SEQUENCE VVGISGDISD MQHIERLLKD LVTENAYLAA AXLEPSYIFE YLATVMYQRR DATA SEQUENCE MNPLWNAIIV AGVQGDQFLR YVNLLGVTYS SPTLATGFGA HMANPLLRKV DATA SEQUENCE XXPKTTVQVA EEAIVNAMRV LYYRDARSSR NFSLAIIDKN XGLTFKKNLQ DATA SEQUENCE VENMKWDFAK DIKGYGTQKI 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 -8 T HA 0.000 nan 4.350 nan 0.000 0.228 -8 T C 0.000 174.764 174.700 0.107 0.000 1.109 -8 T CA 0.000 62.167 62.100 0.111 0.000 1.349 -8 T CB 0.000 68.921 68.868 0.088 0.000 0.612 -7 Q N 1.835 121.741 119.800 0.177 0.000 3.232 -7 Q HA 0.799 5.139 4.340 -0.000 0.000 0.348 -7 Q C -1.599 174.280 176.000 -0.200 0.000 0.877 -7 Q CA -1.237 54.580 55.803 0.023 0.000 0.835 -7 Q CB 1.619 30.378 28.738 0.035 0.000 1.450 -7 Q HN 0.628 nan 8.270 nan 0.000 0.471 -6 Q N -0.482 119.061 119.800 -0.429 0.000 2.327 -6 Q HA 0.524 4.864 4.340 -0.000 0.000 0.265 -6 Q C -2.877 172.704 176.000 -0.699 0.000 0.993 -6 Q CA -2.008 53.336 55.803 -0.764 0.000 0.885 -6 Q CB 2.217 30.707 28.738 -0.413 0.000 1.379 -6 Q HN 0.424 nan 8.270 nan 0.000 0.408 -5 P HA 0.044 nan 4.420 nan 0.000 0.267 -5 P C -0.301 176.808 177.300 -0.317 0.000 1.200 -5 P CA -0.161 62.602 63.100 -0.563 0.000 0.772 -5 P CB 1.212 32.550 31.700 -0.604 0.000 0.855 -4 I N 0.857 121.324 120.570 -0.171 0.000 3.809 -4 I HA 0.076 4.246 4.170 -0.000 0.000 0.245 -4 I C 0.674 176.767 176.117 -0.040 0.000 1.119 -4 I CA 0.380 61.595 61.300 -0.141 0.000 1.597 -4 I CB -0.509 37.466 38.000 -0.041 0.000 1.605 -4 I HN 0.017 nan 8.210 nan 0.000 0.441 -3 V N 3.759 123.739 119.914 0.110 0.000 2.406 -3 V HA 0.365 4.485 4.120 -0.000 0.000 0.272 -3 V C 0.179 176.363 176.094 0.149 0.000 1.043 -3 V CA -0.139 62.295 62.300 0.223 0.000 0.915 -3 V CB 0.674 32.694 31.823 0.329 0.000 0.988 -3 V HN 0.600 nan 8.190 nan 0.000 0.466 -2 T N 2.068 116.708 114.554 0.143 0.000 2.924 -2 T HA 0.851 5.201 4.350 -0.000 0.000 0.291 -2 T C 0.066 174.857 174.700 0.152 0.000 1.045 -2 T CA -0.357 61.822 62.100 0.130 0.000 1.015 -2 T CB 2.103 71.031 68.868 0.101 0.000 1.103 -2 T HN 0.790 nan 8.240 nan 0.000 0.496 2 S N 0.238 116.051 115.700 0.188 0.000 2.558 2 S HA 0.316 4.786 4.470 -0.000 0.000 0.297 2 S C -0.392 174.287 174.600 0.131 0.000 1.283 2 S CA -0.035 58.265 58.200 0.166 0.000 1.044 2 S CB 0.114 63.413 63.200 0.166 0.000 0.789 2 S HN 0.616 nan 8.310 nan 0.000 0.500 3 V N 4.567 124.559 119.914 0.130 0.000 2.488 3 V HA 0.424 4.544 4.120 -0.000 0.000 0.293 3 V C -0.014 176.146 176.094 0.109 0.000 1.027 3 V CA -0.615 61.755 62.300 0.116 0.000 0.862 3 V CB 1.058 32.958 31.823 0.127 0.000 1.008 3 V HN 0.783 nan 8.190 nan 0.000 0.428 4 I N 2.998 123.615 120.570 0.079 0.000 2.648 4 I HA 1.039 5.209 4.170 -0.000 0.000 0.304 4 I C -0.117 176.041 176.117 0.068 0.000 1.009 4 I CA -0.305 61.036 61.300 0.067 0.000 1.114 4 I CB 2.402 40.423 38.000 0.035 0.000 1.293 4 I HN 0.667 nan 8.210 nan 0.000 0.449 5 S N 5.424 121.164 115.700 0.067 0.000 2.567 5 S HA 0.774 5.244 4.470 -0.000 0.000 0.270 5 S C -0.791 173.845 174.600 0.060 0.000 1.152 5 S CA -0.883 57.359 58.200 0.070 0.000 0.835 5 S CB 1.804 65.054 63.200 0.083 0.000 1.115 5 S HN 1.146 nan 8.310 nan 0.000 0.459 6 M N -0.090 119.552 119.600 0.069 0.000 2.773 6 M HA 0.677 5.157 4.480 -0.000 0.000 0.270 6 M C -2.360 173.989 176.300 0.082 0.000 1.238 6 M CA -0.887 54.450 55.300 0.062 0.000 0.832 6 M CB 2.068 34.707 32.600 0.065 0.000 1.672 6 M HN 0.827 nan 8.290 nan 0.000 0.480 7 K N 0.715 121.147 120.400 0.053 0.000 2.316 7 K HA 0.717 5.037 4.320 -0.000 0.000 0.251 7 K C -1.707 174.932 176.600 0.065 0.000 0.934 7 K CA -0.692 55.601 56.287 0.010 0.000 0.802 7 K CB 1.744 34.200 32.500 -0.072 0.000 1.171 7 K HN 0.739 nan 8.250 nan 0.000 0.426 8 Y N -1.536 118.766 120.300 0.003 0.000 2.732 8 Y HA 0.363 4.913 4.550 -0.000 0.000 0.327 8 Y C -0.635 175.266 175.900 0.002 0.000 1.162 8 Y CA -1.611 56.490 58.100 0.002 0.000 1.238 8 Y CB -0.290 38.173 38.460 0.005 0.000 1.443 8 Y HN 0.694 nan 8.280 nan 0.000 0.584 9 D N 1.054 121.555 120.400 0.169 0.000 2.383 9 D HA -0.058 4.582 4.640 -0.000 0.000 0.275 9 D C 0.720 176.985 176.300 -0.059 0.000 1.344 9 D CA 0.334 54.365 54.000 0.051 0.000 0.984 9 D CB -0.427 40.439 40.800 0.110 0.000 1.104 9 D HN 0.754 nan 8.370 nan 0.000 0.524 10 N N 1.613 120.297 118.700 -0.027 0.000 1.774 10 N HA -0.296 4.444 4.740 -0.000 0.000 0.221 10 N C 0.527 176.028 175.510 -0.015 0.000 1.434 10 N CA 2.041 55.082 53.050 -0.015 0.000 0.848 10 N CB -0.918 37.565 38.487 -0.007 0.000 1.367 10 N HN 0.590 nan 8.380 nan 0.000 0.670 11 G N -1.626 106.485 108.800 -1.149 0.000 3.252 11 G HA2 0.703 4.663 3.960 -0.000 0.000 0.181 11 G HA3 0.703 4.663 3.960 -0.000 0.000 0.181 11 G C -0.927 173.461 174.900 -0.853 0.000 1.187 11 G CA -0.053 44.556 45.100 -0.817 0.000 0.886 11 G HN 0.867 nan 8.290 nan 0.000 0.615 12 V N -2.260 117.484 119.914 -0.282 0.000 3.049 12 V HA 0.669 4.789 4.120 -0.000 0.000 0.309 12 V C -0.040 176.186 176.094 0.221 0.000 1.148 12 V CA -0.772 61.526 62.300 -0.003 0.000 0.990 12 V CB 1.684 33.509 31.823 0.003 0.000 1.039 12 V HN 0.709 nan 8.190 nan 0.000 0.430 13 I N 1.500 122.204 120.570 0.223 0.000 4.197 13 I HA 0.406 4.575 4.170 -0.000 0.000 0.307 13 I C -0.253 175.929 176.117 0.107 0.000 1.236 13 I CA 0.483 61.884 61.300 0.169 0.000 1.321 13 I CB 1.043 39.132 38.000 0.149 0.000 1.309 13 I HN 0.446 nan 8.210 nan 0.000 0.450 14 I N 1.048 121.624 120.570 0.009 0.000 2.802 14 I HA 0.724 4.894 4.170 -0.000 0.000 0.298 14 I C -0.457 175.678 176.117 0.030 0.000 1.176 14 I CA -0.746 60.564 61.300 0.016 0.000 1.025 14 I CB 1.600 39.594 38.000 -0.011 0.000 1.243 14 I HN 0.138 nan 8.210 nan 0.000 0.424 15 A N 3.308 126.168 122.820 0.066 0.000 2.593 15 A HA 0.638 4.958 4.320 -0.000 0.000 0.445 15 A C -1.745 175.895 177.584 0.094 0.000 0.678 15 A CA -0.197 51.897 52.037 0.095 0.000 0.490 15 A CB -0.492 18.593 19.000 0.141 0.000 2.267 15 A HN 2.105 nan 8.150 nan 0.000 0.428 16 A N 0.884 123.788 122.820 0.140 0.000 2.532 16 A HA 0.664 4.984 4.320 -0.000 0.000 0.296 16 A C -0.635 177.058 177.584 0.182 0.000 1.058 16 A CA 0.223 52.337 52.037 0.127 0.000 0.729 16 A CB 0.958 20.034 19.000 0.126 0.000 1.285 16 A HN 2.169 nan 8.150 nan 0.000 0.396 17 D N 2.721 123.211 120.400 0.150 0.000 2.736 17 D HA 0.276 4.916 4.640 -0.000 0.000 0.228 17 D C 1.138 177.543 176.300 0.176 0.000 1.077 17 D CA 1.177 55.294 54.000 0.194 0.000 1.096 17 D CB -1.056 39.825 40.800 0.135 0.000 1.138 17 D HN 1.657 nan 8.370 nan 0.000 0.461 18 T N -1.566 113.020 114.554 0.053 0.000 13.950 18 T HA -0.399 3.951 4.350 -0.000 0.000 0.419 18 T C 0.468 175.197 174.700 0.049 0.000 1.441 18 T CA 0.640 62.770 62.100 0.049 0.000 2.339 18 T CB -1.712 67.190 68.868 0.057 0.000 2.770 18 T HN 0.675 nan 8.240 nan 0.000 0.374 19 L N 3.730 125.042 121.223 0.148 0.000 3.127 19 L HA 0.338 4.678 4.340 -0.000 0.000 0.373 19 L C 0.917 177.893 176.870 0.176 0.000 1.223 19 L CA 1.528 56.461 54.840 0.155 0.000 0.806 19 L CB -0.499 41.646 42.059 0.143 0.000 1.070 19 L HN 1.390 nan 8.230 nan 0.000 0.630 20 G N 4.284 113.212 108.800 0.213 0.000 3.114 20 G HA2 0.523 4.483 3.960 -0.000 0.000 0.320 20 G HA3 0.523 4.483 3.960 -0.000 0.000 0.320 20 G C -0.439 174.601 174.900 0.234 0.000 1.453 20 G CA -0.164 45.099 45.100 0.272 0.000 1.084 20 G HN 0.795 nan 8.290 nan 0.000 0.516 21 S N 0.515 116.322 115.700 0.179 0.000 2.614 21 S HA 0.346 4.816 4.470 -0.000 0.000 0.265 21 S C -0.762 173.953 174.600 0.192 0.000 1.303 21 S CA -0.122 58.163 58.200 0.141 0.000 1.000 21 S CB 1.136 64.406 63.200 0.116 0.000 0.935 21 S HN 0.591 nan 8.310 nan 0.000 0.551 22 Y N 0.935 121.232 120.300 -0.005 0.000 2.592 22 Y HA 0.472 5.022 4.550 -0.000 0.000 0.354 22 Y C 0.595 176.487 175.900 -0.013 0.000 1.063 22 Y CA 0.581 58.675 58.100 -0.009 0.000 1.205 22 Y CB -0.349 38.076 38.460 -0.059 0.000 1.106 22 Y HN 1.003 nan 8.280 nan 0.000 0.649 23 G N 1.646 110.395 108.800 -0.085 0.000 2.523 23 G HA2 -0.372 3.588 3.960 -0.000 0.000 0.271 23 G HA3 -0.372 3.588 3.960 -0.000 0.000 0.271 23 G C 0.966 175.873 174.900 0.012 0.000 1.146 23 G CA 0.352 45.403 45.100 -0.082 0.000 0.961 23 G HN 1.072 nan 8.290 nan 0.000 0.549 24 S N -0.223 115.492 115.700 0.025 0.000 2.575 24 S HA 0.487 4.957 4.470 -0.000 0.000 0.215 24 S C 0.874 175.502 174.600 0.047 0.000 0.966 24 S CA 1.094 59.317 58.200 0.038 0.000 0.911 24 S CB 0.418 63.635 63.200 0.027 0.000 0.780 24 S HN 1.497 nan 8.310 nan 0.000 0.514 25 L N 2.653 123.919 121.223 0.071 0.000 2.278 25 L HA 0.441 4.781 4.340 -0.000 0.000 0.287 25 L C -0.301 176.586 176.870 0.028 0.000 1.072 25 L CA -0.458 54.413 54.840 0.050 0.000 0.819 25 L CB 0.326 42.428 42.059 0.072 0.000 1.176 25 L HN 0.228 nan 8.230 nan 0.000 0.435 26 L N 6.505 127.731 121.223 0.004 0.000 2.376 26 L HA 0.247 4.587 4.340 -0.000 0.000 0.250 26 L C 1.639 178.463 176.870 -0.078 0.000 1.335 26 L CA 0.010 54.852 54.840 0.003 0.000 1.214 26 L CB -0.653 41.423 42.059 0.029 0.000 1.395 26 L HN 0.787 nan 8.230 nan 0.000 0.424 27 R N 1.630 122.017 120.500 -0.187 0.000 2.070 27 R HA -0.038 4.302 4.340 -0.000 0.000 0.232 27 R C -0.002 175.936 176.300 -0.602 0.000 1.138 27 R CA 1.366 57.153 56.100 -0.522 0.000 0.936 27 R CB 0.191 29.947 30.300 -0.906 0.000 0.839 27 R HN 0.224 nan 8.270 nan 0.000 0.429 28 F N -0.325 119.653 119.950 0.045 0.000 2.436 28 F HA 0.303 4.830 4.527 -0.000 0.000 0.340 28 F C 0.432 176.263 175.800 0.052 0.000 1.113 28 F CA -0.830 57.194 58.000 0.040 0.000 1.022 28 F CB 1.763 40.789 39.000 0.042 0.000 1.128 28 F HN -0.049 nan 8.300 nan 0.000 0.466 29 N N 0.474 119.305 118.700 0.218 0.000 2.184 29 N HA 0.164 4.904 4.740 -0.000 0.000 0.206 29 N C 1.114 176.701 175.510 0.127 0.000 1.151 29 N CA 0.041 53.178 53.050 0.145 0.000 0.878 29 N CB 0.802 39.347 38.487 0.097 0.000 1.014 29 N HN 0.786 nan 8.380 nan 0.000 0.512 30 G N 0.266 109.146 108.800 0.133 0.000 4.098 30 G HA2 0.244 4.204 3.960 -0.000 0.000 0.300 30 G HA3 0.244 4.204 3.960 -0.000 0.000 0.300 30 G C -0.429 174.524 174.900 0.088 0.000 1.187 30 G CA -0.162 44.994 45.100 0.093 0.000 0.964 30 G HN -0.024 nan 8.290 nan 0.000 0.559 31 V N 0.991 120.973 119.914 0.113 0.000 2.408 31 V HA 0.243 4.363 4.120 -0.000 0.000 0.267 31 V C -0.003 176.158 176.094 0.111 0.000 1.047 31 V CA -0.734 61.627 62.300 0.103 0.000 0.937 31 V CB 1.195 33.096 31.823 0.130 0.000 0.999 31 V HN 0.351 nan 8.190 nan 0.000 0.472 32 E N 4.797 125.058 120.200 0.101 0.000 2.167 32 E HA 0.307 4.657 4.350 -0.000 0.000 0.284 32 E C 0.550 177.231 176.600 0.135 0.000 1.016 32 E CA -0.101 56.380 56.400 0.135 0.000 0.817 32 E CB 0.725 30.503 29.700 0.130 0.000 1.080 32 E HN 0.496 nan 8.360 nan 0.000 0.397 33 R N 3.911 124.504 120.500 0.155 0.000 2.468 33 R HA 0.299 4.639 4.340 -0.000 0.000 0.280 33 R C -0.197 176.198 176.300 0.157 0.000 0.963 33 R CA -0.154 56.031 56.100 0.141 0.000 1.083 33 R CB 0.336 30.717 30.300 0.134 0.000 1.200 33 R HN 0.380 nan 8.270 nan 0.000 0.541 34 L N 2.366 123.718 121.223 0.215 0.000 2.298 34 L HA 0.447 4.787 4.340 -0.000 0.000 0.284 34 L C -0.605 176.434 176.870 0.280 0.000 1.013 34 L CA -0.812 54.184 54.840 0.260 0.000 0.824 34 L CB 1.644 43.880 42.059 0.294 0.000 1.221 34 L HN -0.075 nan 8.230 nan 0.000 0.418 35 I N 4.762 125.444 120.570 0.187 0.000 2.328 35 I HA 0.378 4.548 4.170 -0.000 0.000 0.287 35 I C -2.350 173.835 176.117 0.114 0.000 1.012 35 I CA -2.638 58.731 61.300 0.115 0.000 1.195 35 I CB 1.061 39.105 38.000 0.073 0.000 1.350 35 I HN 0.218 nan 8.210 nan 0.000 0.464 36 P HA 0.307 nan 4.420 nan 0.000 0.285 36 P C -0.600 176.711 177.300 0.018 0.000 1.259 36 P CA -0.338 62.803 63.100 0.068 0.000 0.794 36 P CB 1.329 33.036 31.700 0.011 0.000 0.940 37 V N 3.613 123.541 119.914 0.024 0.000 2.349 37 V HA 0.647 4.767 4.120 -0.000 0.000 0.284 37 V C 0.815 176.901 176.094 -0.013 0.000 1.014 37 V CA 0.322 62.620 62.300 -0.003 0.000 0.826 37 V CB 0.378 32.202 31.823 0.001 0.000 1.009 37 V HN 0.997 nan 8.190 nan 0.000 0.431 38 G N 5.377 114.163 108.800 -0.024 0.000 2.525 38 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.248 38 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.248 38 G C -0.024 174.869 174.900 -0.011 0.000 1.238 38 G CA 0.463 45.548 45.100 -0.025 0.000 0.926 38 G HN 1.138 nan 8.290 nan 0.000 0.574 39 D N -0.595 119.800 120.400 -0.008 0.000 2.673 39 D HA 0.200 4.840 4.640 -0.000 0.000 0.278 39 D C 0.693 177.000 176.300 0.011 0.000 1.393 39 D CA 0.553 54.558 54.000 0.008 0.000 0.805 39 D CB -1.184 39.619 40.800 0.005 0.000 1.110 39 D HN 0.906 nan 8.370 nan 0.000 0.476 40 N N -1.408 117.292 118.700 -0.001 0.000 2.082 40 N HA 0.080 4.820 4.740 -0.000 0.000 0.228 40 N C -0.725 174.783 175.510 -0.004 0.000 1.341 40 N CA -0.450 52.595 53.050 -0.008 0.000 0.873 40 N CB 0.962 39.423 38.487 -0.043 0.000 1.137 40 N HN -0.135 nan 8.380 nan 0.000 0.505 41 T N 0.869 115.430 114.554 0.013 0.000 2.952 41 T HA 0.432 4.782 4.350 -0.000 0.000 0.305 41 T C -1.283 173.462 174.700 0.074 0.000 1.064 41 T CA -0.451 61.667 62.100 0.030 0.000 1.008 41 T CB 2.858 71.719 68.868 -0.012 0.000 1.078 41 T HN -0.087 nan 8.240 nan 0.000 0.459 42 V N 2.900 122.878 119.914 0.108 0.000 2.577 42 V HA 0.533 4.653 4.120 -0.000 0.000 0.303 42 V C -0.624 175.556 176.094 0.142 0.000 1.042 42 V CA -0.777 61.609 62.300 0.143 0.000 0.872 42 V CB 2.155 34.081 31.823 0.172 0.000 0.998 42 V HN 0.752 nan 8.190 nan 0.000 0.423 43 V N 3.696 123.692 119.914 0.137 0.000 2.347 43 V HA 0.672 4.792 4.120 -0.000 0.000 0.280 43 V C 0.747 176.918 176.094 0.128 0.000 1.021 43 V CA -0.325 62.053 62.300 0.130 0.000 0.847 43 V CB 1.598 33.484 31.823 0.105 0.000 0.990 43 V HN 0.957 nan 8.190 nan 0.000 0.444 44 G N 5.422 114.297 108.800 0.125 0.000 2.322 44 G HA2 0.715 4.675 3.960 -0.000 0.000 0.309 44 G HA3 0.715 4.675 3.960 -0.000 0.000 0.309 44 G C -0.764 174.194 174.900 0.097 0.000 1.121 44 G CA -0.377 44.794 45.100 0.118 0.000 0.886 44 G HN 0.618 nan 8.290 nan 0.000 0.447 45 I N 1.791 122.418 120.570 0.096 0.000 2.465 45 I HA 0.427 4.597 4.170 -0.000 0.000 0.291 45 I C 0.140 176.315 176.117 0.097 0.000 1.014 45 I CA -0.706 60.642 61.300 0.079 0.000 1.093 45 I CB 2.419 40.464 38.000 0.074 0.000 1.267 45 I HN 0.579 nan 8.210 nan 0.000 0.431 46 S N 3.400 119.155 115.700 0.093 0.000 2.634 46 S HA 1.012 5.482 4.470 -0.000 0.000 0.296 46 S C -0.080 174.599 174.600 0.132 0.000 1.104 46 S CA -0.154 58.119 58.200 0.121 0.000 0.920 46 S CB 2.298 65.579 63.200 0.136 0.000 1.111 46 S HN 1.300 nan 8.310 nan 0.000 0.493 47 G N 1.007 109.904 108.800 0.162 0.000 2.416 47 G HA2 -0.031 3.929 3.960 -0.000 0.000 0.203 47 G HA3 -0.031 3.929 3.960 -0.000 0.000 0.203 47 G C -0.953 174.054 174.900 0.178 0.000 1.227 47 G CA -0.190 45.035 45.100 0.208 0.000 1.041 47 G HN 1.096 nan 8.290 nan 0.000 0.546 48 D N 0.609 121.128 120.400 0.198 0.000 2.450 48 D HA 0.309 4.949 4.640 -0.000 0.000 0.247 48 D C 1.947 178.319 176.300 0.120 0.000 1.162 48 D CA -0.222 53.854 54.000 0.128 0.000 0.879 48 D CB 0.276 41.150 40.800 0.123 0.000 1.163 48 D HN 0.346 nan 8.370 nan 0.000 0.472 49 I N 2.810 123.446 120.570 0.110 0.000 2.353 49 I HA -0.200 3.970 4.170 -0.000 0.000 0.248 49 I C 2.380 178.545 176.117 0.080 0.000 1.119 49 I CA 0.950 62.310 61.300 0.100 0.000 1.417 49 I CB -1.484 36.581 38.000 0.108 0.000 1.078 49 I HN 0.559 nan 8.210 nan 0.000 0.421 50 S N 0.576 116.321 115.700 0.075 0.000 2.382 50 S HA -0.185 4.285 4.470 -0.000 0.000 0.228 50 S C 1.607 176.260 174.600 0.088 0.000 1.027 50 S CA 1.308 59.547 58.200 0.064 0.000 0.991 50 S CB -0.375 62.856 63.200 0.051 0.000 0.823 50 S HN 0.338 nan 8.310 nan 0.000 0.469 51 D N 1.051 121.507 120.400 0.094 0.000 2.183 51 D HA 0.012 4.652 4.640 -0.000 0.000 0.203 51 D C 1.839 178.226 176.300 0.144 0.000 0.969 51 D CA 0.998 55.066 54.000 0.113 0.000 0.842 51 D CB -0.369 40.496 40.800 0.107 0.000 0.957 51 D HN 0.485 nan 8.370 nan 0.000 0.484 52 M N 0.352 120.020 119.600 0.114 0.000 2.086 52 M HA -0.214 4.266 4.480 -0.000 0.000 0.261 52 M C 1.861 178.213 176.300 0.087 0.000 1.067 52 M CA 1.490 56.848 55.300 0.097 0.000 1.116 52 M CB -0.000 32.653 32.600 0.089 0.000 1.348 52 M HN -0.099 nan 8.290 nan 0.000 0.407 53 Q N -1.202 118.646 119.800 0.081 0.000 2.181 53 Q HA -0.279 4.061 4.340 -0.000 0.000 0.205 53 Q C 1.891 177.931 176.000 0.066 0.000 0.980 53 Q CA 2.054 57.891 55.803 0.057 0.000 0.862 53 Q CB -0.512 28.251 28.738 0.043 0.000 0.905 53 Q HN 0.716 nan 8.270 nan 0.000 0.429 54 H N 0.632 119.714 119.070 0.021 0.000 2.326 54 H HA -0.044 4.512 4.556 -0.000 0.000 0.301 54 H C 1.791 177.134 175.328 0.025 0.000 1.081 54 H CA 1.567 57.628 56.048 0.021 0.000 1.334 54 H CB -0.060 29.715 29.762 0.021 0.000 1.385 54 H HN 0.131 nan 8.280 nan 0.000 0.504 55 I N 0.400 120.989 120.570 0.031 0.000 2.361 55 I HA -0.207 3.963 4.170 -0.000 0.000 0.251 55 I C 2.414 178.510 176.117 -0.035 0.000 1.133 55 I CA 1.303 62.596 61.300 -0.011 0.000 1.413 55 I CB -0.296 37.735 38.000 0.052 0.000 1.073 55 I HN 0.462 nan 8.210 nan 0.000 0.424 56 E N 0.745 120.935 120.200 -0.017 0.000 2.031 56 E HA -0.278 4.072 4.350 -0.000 0.000 0.193 56 E C 2.339 178.911 176.600 -0.048 0.000 0.994 56 E CA 1.211 57.602 56.400 -0.016 0.000 0.800 56 E CB -0.062 29.637 29.700 -0.002 0.000 0.752 56 E HN 0.333 nan 8.360 nan 0.000 0.447 57 R N 0.565 121.015 120.500 -0.084 0.000 2.096 57 R HA -0.125 4.215 4.340 -0.000 0.000 0.235 57 R C 2.451 178.685 176.300 -0.109 0.000 1.127 57 R CA 0.853 56.894 56.100 -0.098 0.000 0.968 57 R CB -0.135 30.096 30.300 -0.115 0.000 0.861 57 R HN 0.171 nan 8.270 nan 0.000 0.440 58 L N 0.489 121.624 121.223 -0.147 0.000 2.046 58 L HA -0.214 4.126 4.340 -0.000 0.000 0.208 58 L C 2.412 179.280 176.870 -0.004 0.000 1.077 58 L CA 1.210 56.015 54.840 -0.059 0.000 0.747 58 L CB -0.425 41.630 42.059 -0.006 0.000 0.896 58 L HN 0.295 nan 8.230 nan 0.000 0.432 59 L N -0.353 120.871 121.223 0.001 0.000 2.046 59 L HA -0.229 4.111 4.340 -0.000 0.000 0.208 59 L C 2.664 179.502 176.870 -0.053 0.000 1.077 59 L CA 1.430 56.267 54.840 -0.006 0.000 0.747 59 L CB -0.423 41.643 42.059 0.012 0.000 0.896 59 L HN 0.227 nan 8.230 nan 0.000 0.432 60 K N -0.172 120.194 120.400 -0.057 0.000 2.057 60 K HA -0.164 4.156 4.320 -0.000 0.000 0.207 60 K C 1.680 178.223 176.600 -0.096 0.000 1.049 60 K CA 1.490 57.735 56.287 -0.070 0.000 0.931 60 K CB -0.180 32.283 32.500 -0.060 0.000 0.714 60 K HN 0.267 nan 8.250 nan 0.000 0.440 61 D N 1.173 121.516 120.400 -0.096 0.000 2.178 61 D HA -0.148 4.492 4.640 -0.000 0.000 0.201 61 D C 1.834 178.032 176.300 -0.169 0.000 0.980 61 D CA 0.702 54.632 54.000 -0.117 0.000 0.842 61 D CB -0.136 40.614 40.800 -0.084 0.000 0.948 61 D HN 0.114 nan 8.370 nan 0.000 0.472 62 L N 0.395 121.511 121.223 -0.178 0.000 2.046 62 L HA -0.162 4.178 4.340 -0.000 0.000 0.208 62 L C 2.274 179.023 176.870 -0.202 0.000 1.077 62 L CA 0.818 55.513 54.840 -0.242 0.000 0.747 62 L CB -0.047 41.843 42.059 -0.281 0.000 0.896 62 L HN -0.054 nan 8.230 nan 0.000 0.432 63 V N -0.575 119.243 119.914 -0.160 0.000 2.237 63 V HA -0.317 3.803 4.120 -0.000 0.000 0.245 63 V C 2.524 178.496 176.094 -0.203 0.000 1.046 63 V CA 2.409 64.623 62.300 -0.144 0.000 1.007 63 V CB -0.827 30.932 31.823 -0.106 0.000 0.638 63 V HN 0.489 nan 8.190 nan 0.000 0.445 64 T N -0.559 113.852 114.554 -0.238 0.000 2.665 64 T HA -0.294 4.056 4.350 -0.000 0.000 0.268 64 T C 1.913 176.200 174.700 -0.689 0.000 1.035 64 T CA 2.126 64.002 62.100 -0.372 0.000 1.151 64 T CB -0.257 68.423 68.868 -0.313 0.000 0.862 64 T HN 0.504 nan 8.240 nan 0.000 0.438 65 E N 1.060 120.927 120.200 -0.555 0.000 2.072 65 E HA -0.103 4.247 4.350 -0.000 0.000 0.191 65 E C 2.046 178.450 176.600 -0.326 0.000 0.985 65 E CA 1.018 57.096 56.400 -0.536 0.000 0.801 65 E CB -0.312 29.236 29.700 -0.254 0.000 0.750 65 E HN 0.421 nan 8.360 nan 0.000 0.452 66 N N -0.515 118.046 118.700 -0.231 0.000 2.364 66 N HA -0.111 4.629 4.740 -0.000 0.000 0.183 66 N C 1.322 176.774 175.510 -0.097 0.000 1.022 66 N CA 1.225 54.198 53.050 -0.129 0.000 0.883 66 N CB -0.117 38.311 38.487 -0.098 0.000 0.965 66 N HN 0.222 nan 8.380 nan 0.000 0.438 67 A N -0.641 122.084 122.820 -0.157 0.000 1.970 67 A HA -0.030 4.290 4.320 -0.000 0.000 0.216 67 A C 0.679 178.288 177.584 0.042 0.000 1.170 67 A CA 0.431 52.422 52.037 -0.078 0.000 0.645 67 A CB -0.786 18.149 19.000 -0.108 0.000 0.816 67 A HN 0.385 nan 8.150 nan 0.000 0.447 68 Y N 1.109 121.393 120.300 -0.026 0.000 2.810 68 Y HA -0.004 4.546 4.550 -0.000 0.000 0.356 68 Y C 1.001 176.888 175.900 -0.022 0.000 1.199 68 Y CA -0.634 57.452 58.100 -0.024 0.000 1.280 68 Y CB -1.922 36.522 38.460 -0.026 0.000 1.235 68 Y HN 0.270 nan 8.280 nan 0.000 0.474 69 L N -0.864 120.365 121.223 0.011 0.000 4.571 69 L HA -0.329 4.011 4.340 -0.000 0.000 0.547 69 L C 1.113 177.989 176.870 0.010 0.000 0.909 69 L CA 0.568 55.414 54.840 0.010 0.000 0.901 69 L CB -1.524 40.543 42.059 0.013 0.000 1.881 69 L HN 0.401 nan 8.230 nan 0.000 0.984 70 A N -0.266 122.558 122.820 0.007 0.000 2.526 70 A HA 0.394 4.714 4.320 -0.000 0.000 0.287 70 A C 0.993 178.575 177.584 -0.003 0.000 1.232 70 A CA 1.107 53.144 52.037 0.001 0.000 0.900 70 A CB -0.052 18.944 19.000 -0.007 0.000 1.077 70 A HN 0.655 nan 8.150 nan 0.000 0.535 71 A N 2.467 125.316 122.820 0.049 0.000 1.766 71 A HA 0.633 4.953 4.320 -0.000 0.000 0.172 71 A C 1.300 178.917 177.584 0.056 0.000 1.489 71 A CA 0.941 52.994 52.037 0.026 0.000 1.662 71 A CB -1.123 17.872 19.000 -0.008 0.000 1.591 71 A HN 2.322 nan 8.150 nan 0.000 0.804 75 E N 2.515 122.396 120.200 -0.532 0.000 2.250 75 E HA 0.325 4.675 4.350 -0.000 0.000 0.269 75 E C -1.889 174.386 176.600 -0.541 0.000 1.018 75 E CA -1.743 54.213 56.400 -0.740 0.000 0.873 75 E CB 1.816 30.655 29.700 -1.435 0.000 1.134 75 E HN 0.250 nan 8.360 nan 0.000 0.403 76 P HA -0.171 nan 4.420 nan 0.000 0.215 76 P C 1.406 178.203 177.300 -0.839 0.000 1.153 76 P CA 1.759 64.531 63.100 -0.546 0.000 0.853 76 P CB 0.206 31.590 31.700 -0.526 0.000 0.788 77 S N -2.091 113.036 115.700 -0.956 0.000 2.399 77 S HA -0.220 4.250 4.470 -0.000 0.000 0.231 77 S C 1.828 176.412 174.600 -0.026 0.000 1.022 77 S CA 1.157 58.985 58.200 -0.620 0.000 0.983 77 S CB -1.712 61.349 63.200 -0.232 0.000 0.803 77 S HN 0.043 nan 8.310 nan 0.000 0.480 78 Y N 1.826 122.053 120.300 -0.123 0.000 2.163 78 Y HA 0.160 4.710 4.550 0.000 0.000 0.288 78 Y C 2.355 178.264 175.900 0.016 0.000 1.136 78 Y CA -0.379 57.702 58.100 -0.032 0.000 1.147 78 Y CB -1.171 37.254 38.460 -0.058 0.000 0.987 78 Y HN 0.264 nan 8.280 nan 0.000 0.509 79 I N -1.160 119.488 120.570 0.130 0.000 2.286 79 I HA -0.320 3.850 4.170 -0.000 0.000 0.248 79 I C 2.335 178.555 176.117 0.171 0.000 1.115 79 I CA 1.481 62.858 61.300 0.128 0.000 1.392 79 I CB -0.476 37.553 38.000 0.048 0.000 1.065 79 I HN 0.076 nan 8.210 nan 0.000 0.418 80 F N 1.976 121.935 119.950 0.016 0.000 2.084 80 F HA -0.231 4.296 4.527 -0.000 0.000 0.296 80 F C 2.499 178.369 175.800 0.116 0.000 1.111 80 F CA 1.867 59.922 58.000 0.093 0.000 1.224 80 F CB -0.191 38.932 39.000 0.206 0.000 0.991 80 F HN -0.077 nan 8.300 nan 0.000 0.471 81 E N -0.488 119.882 120.200 0.282 0.000 2.130 81 E HA -0.303 4.047 4.350 -0.000 0.000 0.196 81 E C 1.994 178.618 176.600 0.039 0.000 0.998 81 E CA 1.821 58.326 56.400 0.175 0.000 0.806 81 E CB -0.770 29.070 29.700 0.234 0.000 0.738 81 E HN 0.639 nan 8.360 nan 0.000 0.459 82 Y N 0.308 120.584 120.300 -0.041 0.000 2.109 82 Y HA -0.107 4.443 4.550 -0.000 0.000 0.285 82 Y C 1.893 177.728 175.900 -0.109 0.000 1.131 82 Y CA 1.766 59.833 58.100 -0.055 0.000 1.121 82 Y CB -0.495 37.948 38.460 -0.028 0.000 0.987 82 Y HN 0.027 nan 8.280 nan 0.000 0.495 83 L N -0.060 120.984 121.223 -0.298 0.000 2.042 83 L HA -0.242 4.098 4.340 -0.000 0.000 0.210 83 L C 2.779 179.392 176.870 -0.428 0.000 1.076 83 L CA 1.285 55.880 54.840 -0.410 0.000 0.749 83 L CB -1.101 40.809 42.059 -0.249 0.000 0.893 83 L HN 0.382 nan 8.230 nan 0.000 0.432 84 A N -0.427 122.070 122.820 -0.537 0.000 1.908 84 A HA -0.214 4.106 4.320 -0.000 0.000 0.218 84 A C 2.355 179.802 177.584 -0.228 0.000 1.181 84 A CA 2.381 54.141 52.037 -0.463 0.000 0.627 84 A CB -0.912 17.727 19.000 -0.600 0.000 0.818 84 A HN 0.393 nan 8.150 nan 0.000 0.445 85 T N -0.264 114.166 114.554 -0.206 0.000 2.652 85 T HA -0.148 4.202 4.350 -0.000 0.000 0.267 85 T C 1.906 176.534 174.700 -0.119 0.000 1.039 85 T CA 1.733 63.769 62.100 -0.107 0.000 1.153 85 T CB -0.551 68.266 68.868 -0.086 0.000 0.863 85 T HN 0.159 nan 8.240 nan 0.000 0.428 86 V N 1.907 121.660 119.914 -0.267 0.000 2.255 86 V HA -0.225 3.895 4.120 -0.000 0.000 0.247 86 V C 2.649 178.659 176.094 -0.141 0.000 1.051 86 V CA 1.557 63.717 62.300 -0.233 0.000 1.018 86 V CB -0.619 30.988 31.823 -0.360 0.000 0.641 86 V HN 0.426 nan 8.190 nan 0.000 0.445 87 M N -1.116 118.392 119.600 -0.153 0.000 2.082 87 M HA -0.245 4.235 4.480 -0.000 0.000 0.258 87 M C 2.192 178.460 176.300 -0.052 0.000 1.069 87 M CA 2.007 57.240 55.300 -0.111 0.000 1.102 87 M CB -1.390 31.127 32.600 -0.140 0.000 1.336 87 M HN 0.501 nan 8.290 nan 0.000 0.404 88 Y N 0.875 121.095 120.300 -0.133 0.000 2.200 88 Y HA -0.241 4.309 4.550 -0.000 0.000 0.290 88 Y C 2.554 178.408 175.900 -0.077 0.000 1.137 88 Y CA 1.705 59.749 58.100 -0.094 0.000 1.163 88 Y CB -0.081 38.333 38.460 -0.076 0.000 0.988 88 Y HN 0.330 nan 8.280 nan 0.000 0.518 89 Q N -0.406 119.349 119.800 -0.075 0.000 2.084 89 Q HA -0.208 4.132 4.340 -0.000 0.000 0.202 89 Q C 2.244 178.145 176.000 -0.166 0.000 0.978 89 Q CA 1.262 56.989 55.803 -0.127 0.000 0.844 89 Q CB -0.089 28.619 28.738 -0.050 0.000 0.898 89 Q HN 0.324 nan 8.270 nan 0.000 0.426 90 R N 1.038 121.456 120.500 -0.136 0.000 2.092 90 R HA -0.077 4.263 4.340 -0.000 0.000 0.231 90 R C 1.001 177.211 176.300 -0.150 0.000 1.119 90 R CA 0.843 56.870 56.100 -0.121 0.000 0.970 90 R CB -0.560 29.683 30.300 -0.096 0.000 0.864 90 R HN 0.206 nan 8.270 nan 0.000 0.440 91 R N 1.569 121.946 120.500 -0.205 0.000 2.605 91 R HA 0.073 4.413 4.340 -0.000 0.000 0.271 91 R C 0.189 176.337 176.300 -0.253 0.000 1.418 91 R CA 0.369 56.340 56.100 -0.216 0.000 1.102 91 R CB -0.070 30.097 30.300 -0.221 0.000 1.131 91 R HN -0.141 nan 8.270 nan 0.000 0.554 92 M N 2.366 121.919 119.600 -0.079 0.000 2.738 92 M HA 0.152 4.632 4.480 -0.000 0.000 0.295 92 M C -0.257 176.029 176.300 -0.023 0.000 1.266 92 M CA 0.203 55.474 55.300 -0.049 0.000 0.985 92 M CB -0.830 31.752 32.600 -0.030 0.000 1.365 92 M HN 0.769 nan 8.290 nan 0.000 0.492 93 N N 1.852 120.530 118.700 -0.035 0.000 2.711 93 N HA 0.209 4.949 4.740 -0.000 0.000 0.263 93 N C -2.844 172.654 175.510 -0.021 0.000 1.667 93 N CA -1.032 52.012 53.050 -0.009 0.000 0.785 93 N CB 1.917 40.390 38.487 -0.022 0.000 1.231 93 N HN -0.013 nan 8.380 nan 0.000 0.503 94 P HA 0.083 nan 4.420 nan 0.000 0.272 94 P C -0.465 176.846 177.300 0.017 0.000 1.230 94 P CA -0.212 62.856 63.100 -0.053 0.000 0.788 94 P CB 1.586 33.188 31.700 -0.163 0.000 0.949 95 L N 2.219 123.428 121.223 -0.023 0.000 2.268 95 L HA 0.225 4.565 4.340 -0.000 0.000 0.289 95 L C 0.964 177.866 176.870 0.053 0.000 1.064 95 L CA -0.506 54.351 54.840 0.029 0.000 0.824 95 L CB 0.286 42.343 42.059 -0.003 0.000 1.202 95 L HN 0.487 nan 8.230 nan 0.000 0.433 96 W N 5.616 126.902 121.300 -0.024 0.000 1.224 96 W HA 0.067 4.727 4.660 -0.000 0.000 0.503 96 W C -0.447 176.071 176.519 -0.001 0.000 0.592 96 W CA -0.026 57.313 57.345 -0.010 0.000 2.414 96 W CB -0.221 29.236 29.460 -0.003 0.000 1.352 96 W HN 0.648 nan 8.180 nan 0.000 0.226 97 N N 0.783 119.511 118.700 0.046 0.000 2.509 97 N HA 0.695 5.435 4.740 -0.000 0.000 0.280 97 N C -1.289 174.184 175.510 -0.062 0.000 1.306 97 N CA -0.766 52.308 53.050 0.039 0.000 0.782 97 N CB 1.621 40.126 38.487 0.030 0.000 1.493 97 N HN -0.029 nan 8.380 nan 0.000 0.498 98 A N 0.786 123.576 122.820 -0.050 0.000 2.353 98 A HA 0.747 5.067 4.320 -0.000 0.000 0.299 98 A C -1.148 176.335 177.584 -0.168 0.000 1.089 98 A CA -0.397 51.542 52.037 -0.163 0.000 0.736 98 A CB 0.181 19.198 19.000 0.028 0.000 1.195 98 A HN 0.600 nan 8.150 nan 0.000 0.447 99 I N 2.252 122.620 120.570 -0.336 0.000 2.689 99 I HA 0.528 4.698 4.170 -0.000 0.000 0.299 99 I C -0.782 175.267 176.117 -0.114 0.000 1.059 99 I CA -0.590 60.615 61.300 -0.158 0.000 1.055 99 I CB 2.282 40.211 38.000 -0.120 0.000 1.243 99 I HN 0.509 nan 8.210 nan 0.000 0.425 100 I N 5.303 125.907 120.570 0.057 0.000 2.466 100 I HA 0.364 4.534 4.170 -0.000 0.000 0.289 100 I C -0.877 175.357 176.117 0.194 0.000 1.026 100 I CA -0.839 60.552 61.300 0.152 0.000 1.078 100 I CB 2.223 40.325 38.000 0.170 0.000 1.249 100 I HN 0.140 nan 8.210 nan 0.000 0.429 101 V N 5.740 125.832 119.914 0.296 0.000 2.370 101 V HA 0.684 4.804 4.120 -0.000 0.000 0.279 101 V C 0.201 176.503 176.094 0.347 0.000 1.029 101 V CA -0.341 62.171 62.300 0.352 0.000 0.870 101 V CB 1.377 33.544 31.823 0.572 0.000 0.984 101 V HN 0.806 nan 8.190 nan 0.000 0.451 102 A N 3.942 126.913 122.820 0.252 0.000 2.355 102 A HA 1.029 5.349 4.320 -0.000 0.000 0.317 102 A C 0.106 177.798 177.584 0.180 0.000 1.094 102 A CA 0.103 52.268 52.037 0.214 0.000 0.764 102 A CB 1.811 20.895 19.000 0.140 0.000 1.230 102 A HN 1.320 nan 8.150 nan 0.000 0.448 103 G N -0.659 108.248 108.800 0.179 0.000 2.342 103 G HA2 0.537 4.497 3.960 -0.000 0.000 0.297 103 G HA3 0.537 4.497 3.960 -0.000 0.000 0.297 103 G C -1.891 173.055 174.900 0.076 0.000 1.313 103 G CA -0.221 44.936 45.100 0.095 0.000 0.830 103 G HN 1.204 nan 8.290 nan 0.000 0.506 104 V N 1.399 121.323 119.914 0.016 0.000 2.448 104 V HA 0.364 4.484 4.120 -0.000 0.000 0.295 104 V C 0.768 176.839 176.094 -0.038 0.000 1.025 104 V CA -0.629 61.667 62.300 -0.006 0.000 0.859 104 V CB 1.522 33.331 31.823 -0.024 0.000 0.988 104 V HN 0.767 nan 8.190 nan 0.000 0.431 105 Q N 3.594 123.374 119.800 -0.033 0.000 1.965 105 Q HA -0.066 4.274 4.340 -0.000 0.000 0.200 105 Q C 2.164 178.123 176.000 -0.069 0.000 0.981 105 Q CA 1.875 57.630 55.803 -0.079 0.000 0.834 105 Q CB -0.458 28.254 28.738 -0.045 0.000 0.900 105 Q HN 0.994 nan 8.270 nan 0.000 0.426 106 G N 1.315 110.102 108.800 -0.021 0.000 2.509 106 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.218 106 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.218 106 G C 0.045 174.927 174.900 -0.029 0.000 1.124 106 G CA 0.163 45.249 45.100 -0.024 0.000 0.776 106 G HN 0.227 nan 8.290 nan 0.000 0.547 107 D N 0.837 121.225 120.400 -0.019 0.000 2.488 107 D HA 0.265 4.905 4.640 -0.000 0.000 0.238 107 D C 0.529 176.824 176.300 -0.009 0.000 1.138 107 D CA 0.353 54.344 54.000 -0.015 0.000 0.873 107 D CB 0.678 41.480 40.800 0.004 0.000 1.183 107 D HN 0.206 nan 8.370 nan 0.000 0.458 108 Q N 0.786 120.565 119.800 -0.034 0.000 2.340 108 Q HA 0.454 4.794 4.340 -0.000 0.000 0.249 108 Q C -0.724 175.295 176.000 0.031 0.000 0.957 108 Q CA -0.128 55.655 55.803 -0.034 0.000 0.882 108 Q CB 0.780 29.453 28.738 -0.108 0.000 1.235 108 Q HN 0.424 nan 8.270 nan 0.000 0.439 109 F N 2.422 122.319 119.950 -0.088 0.000 2.518 109 F HA 0.611 5.138 4.527 -0.000 0.000 0.323 109 F C -1.754 173.999 175.800 -0.078 0.000 1.129 109 F CA -1.145 56.801 58.000 -0.090 0.000 0.920 109 F CB 1.086 40.034 39.000 -0.087 0.000 1.160 109 F HN 0.431 nan 8.300 nan 0.000 0.440 110 L N 7.133 127.956 121.223 -0.666 0.000 2.611 110 L HA 0.554 4.894 4.340 -0.000 0.000 0.263 110 L C -1.360 175.158 176.870 -0.585 0.000 0.969 110 L CA -0.169 54.437 54.840 -0.390 0.000 0.894 110 L CB 1.330 43.285 42.059 -0.174 0.000 1.229 110 L HN 0.772 nan 8.230 nan 0.000 0.416 111 R N 2.659 122.848 120.500 -0.519 0.000 2.740 111 R HA 0.536 4.876 4.340 -0.000 0.000 0.273 111 R C -1.990 174.310 176.300 -0.000 0.000 0.998 111 R CA -0.720 55.082 56.100 -0.496 0.000 0.900 111 R CB 2.105 31.639 30.300 -1.277 0.000 1.223 111 R HN 0.569 nan 8.270 nan 0.000 0.466 112 Y N 2.243 122.471 120.300 -0.120 0.000 2.468 112 Y HA 0.713 5.263 4.550 -0.000 0.000 0.342 112 Y C -1.583 174.314 175.900 -0.006 0.000 1.021 112 Y CA -0.691 57.358 58.100 -0.086 0.000 1.079 112 Y CB 1.985 40.193 38.460 -0.420 0.000 1.226 112 Y HN 0.331 nan 8.280 nan 0.000 0.460 113 V N 6.037 125.648 119.914 -0.505 0.000 2.891 113 V HA 0.462 4.582 4.120 -0.000 0.000 0.304 113 V C -1.788 173.886 176.094 -0.699 0.000 1.171 113 V CA -0.438 61.612 62.300 -0.416 0.000 0.943 113 V CB 1.847 33.481 31.823 -0.315 0.000 1.037 113 V HN 1.058 nan 8.190 nan 0.000 0.427 114 N N 4.387 122.828 118.700 -0.433 0.000 3.091 114 N HA 0.423 5.163 4.740 -0.000 0.000 0.329 114 N C 0.872 176.267 175.510 -0.191 0.000 1.430 114 N CA -0.319 52.538 53.050 -0.321 0.000 0.755 114 N CB 0.708 39.105 38.487 -0.149 0.000 1.626 114 N HN 0.720 nan 8.380 nan 0.000 0.614 115 L N -2.316 118.784 121.223 -0.206 0.000 2.349 115 L HA 0.132 4.472 4.340 -0.000 0.000 0.220 115 L C 0.707 177.458 176.870 -0.197 0.000 1.130 115 L CA 1.328 56.021 54.840 -0.244 0.000 0.791 115 L CB -0.472 41.316 42.059 -0.451 0.000 0.918 115 L HN 0.425 nan 8.230 nan 0.000 0.444 116 L N 0.491 121.640 121.223 -0.123 0.000 2.567 116 L HA 0.304 4.644 4.340 -0.000 0.000 0.225 116 L C 1.608 178.517 176.870 0.065 0.000 1.119 116 L CA 0.557 55.365 54.840 -0.052 0.000 0.871 116 L CB -0.153 41.898 42.059 -0.014 0.000 1.036 116 L HN 0.608 nan 8.230 nan 0.000 0.459 117 G N 0.285 109.115 108.800 0.050 0.000 2.157 117 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.248 117 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.248 117 G C 0.287 175.242 174.900 0.092 0.000 0.979 117 G CA 0.076 45.260 45.100 0.140 0.000 0.650 117 G HN 0.093 nan 8.290 nan 0.000 0.529 118 V N 1.782 121.752 119.914 0.093 0.000 2.637 118 V HA 0.592 4.712 4.120 -0.000 0.000 0.296 118 V C 0.983 177.148 176.094 0.119 0.000 1.046 118 V CA 0.939 63.319 62.300 0.132 0.000 1.066 118 V CB 1.232 33.178 31.823 0.205 0.000 0.968 118 V HN 0.999 nan 8.190 nan 0.000 0.483 119 T N 2.360 116.995 114.554 0.136 0.000 2.903 119 T HA 0.845 5.195 4.350 -0.000 0.000 0.299 119 T C -1.124 173.657 174.700 0.135 0.000 1.093 119 T CA -0.688 61.479 62.100 0.112 0.000 1.002 119 T CB 2.145 71.183 68.868 0.284 0.000 1.127 119 T HN 0.930 nan 8.240 nan 0.000 0.488 120 Y N -2.012 118.384 120.300 0.161 0.000 2.732 120 Y HA 0.780 5.330 4.550 -0.000 0.000 0.342 120 Y C -1.020 174.839 175.900 -0.070 0.000 1.203 120 Y CA -1.276 56.827 58.100 0.006 0.000 1.092 120 Y CB 0.615 39.050 38.460 -0.040 0.000 1.345 120 Y HN 0.768 nan 8.280 nan 0.000 0.458 121 S N 0.693 116.460 115.700 0.112 0.000 2.638 121 S HA 0.896 5.366 4.470 -0.000 0.000 0.302 121 S C -1.169 173.428 174.600 -0.005 0.000 1.096 121 S CA -0.421 57.757 58.200 -0.036 0.000 0.953 121 S CB 1.864 64.947 63.200 -0.196 0.000 1.107 121 S HN 0.948 nan 8.310 nan 0.000 0.503 122 S N 0.252 115.926 115.700 -0.044 0.000 2.614 122 S HA 0.407 4.877 4.470 -0.000 0.000 0.280 122 S C -2.650 171.919 174.600 -0.052 0.000 1.111 122 S CA -0.844 57.327 58.200 -0.048 0.000 0.847 122 S CB 0.834 64.007 63.200 -0.044 0.000 1.079 122 S HN 0.311 nan 8.310 nan 0.000 0.452 123 P HA 0.014 nan 4.420 nan 0.000 0.220 123 P C 0.360 177.650 177.300 -0.016 0.000 1.144 123 P CA 1.456 64.535 63.100 -0.035 0.000 0.800 123 P CB -0.034 31.650 31.700 -0.027 0.000 0.772 124 T N -3.406 111.140 114.554 -0.014 0.000 2.903 124 T HA 0.702 5.052 4.350 -0.000 0.000 0.299 124 T C -1.124 173.582 174.700 0.009 0.000 1.093 124 T CA -0.872 61.230 62.100 0.003 0.000 1.002 124 T CB 1.441 70.310 68.868 0.002 0.000 1.127 124 T HN -0.209 nan 8.240 nan 0.000 0.488 125 L N 1.027 122.271 121.223 0.035 0.000 2.565 125 L HA 0.800 5.140 4.340 -0.000 0.000 0.261 125 L C -0.692 176.228 176.870 0.083 0.000 0.932 125 L CA -1.062 53.818 54.840 0.066 0.000 0.878 125 L CB 2.091 44.217 42.059 0.113 0.000 1.333 125 L HN 1.151 nan 8.230 nan 0.000 0.409 126 A N 1.005 123.871 122.820 0.076 0.000 2.556 126 A HA 0.932 5.252 4.320 -0.000 0.000 0.294 126 A C -0.598 177.059 177.584 0.123 0.000 1.091 126 A CA -0.452 51.641 52.037 0.094 0.000 0.704 126 A CB 2.171 21.204 19.000 0.054 0.000 1.300 126 A HN 0.617 nan 8.150 nan 0.000 0.406 127 T N -1.288 113.367 114.554 0.168 0.000 2.932 127 T HA 0.734 5.084 4.350 -0.000 0.000 0.289 127 T C 0.938 175.729 174.700 0.152 0.000 1.039 127 T CA 0.532 62.758 62.100 0.211 0.000 1.024 127 T CB 1.129 70.160 68.868 0.271 0.000 1.090 127 T HN 2.660 nan 8.240 nan 0.000 0.496 128 G N 1.475 110.353 108.800 0.131 0.000 2.634 128 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.309 128 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.309 128 G C 0.488 175.458 174.900 0.116 0.000 1.265 128 G CA 0.746 45.913 45.100 0.111 0.000 0.998 128 G HN 0.766 nan 8.290 nan 0.000 0.551 129 F N 2.427 122.486 119.950 0.181 0.000 2.154 129 F HA -0.018 4.509 4.527 -0.000 0.000 0.301 129 F C 2.993 178.882 175.800 0.148 0.000 1.087 129 F CA 2.551 60.676 58.000 0.209 0.000 1.274 129 F CB -0.754 38.329 39.000 0.138 0.000 1.009 129 F HN 0.533 nan 8.300 nan 0.000 0.485 130 G N -0.919 108.048 108.800 0.277 0.000 2.462 130 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.220 130 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.220 130 G C 1.875 176.821 174.900 0.075 0.000 1.121 130 G CA 0.753 45.948 45.100 0.158 0.000 0.758 130 G HN 0.493 nan 8.290 nan 0.000 0.559 131 A N 0.475 123.289 122.820 -0.011 0.000 1.972 131 A HA -0.030 4.290 4.320 -0.000 0.000 0.219 131 A C 2.072 179.518 177.584 -0.231 0.000 1.169 131 A CA 1.875 53.806 52.037 -0.177 0.000 0.635 131 A CB -0.508 18.294 19.000 -0.329 0.000 0.810 131 A HN 0.534 nan 8.150 nan 0.000 0.446 132 H N -1.834 117.266 119.070 0.049 0.000 2.497 132 H HA 0.254 4.810 4.556 -0.000 0.000 0.282 132 H C 1.945 177.321 175.328 0.081 0.000 1.003 132 H CA 1.368 57.447 56.048 0.052 0.000 1.307 132 H CB 0.092 29.885 29.762 0.053 0.000 1.437 132 H HN 0.407 nan 8.280 nan 0.000 0.544 133 M N -0.950 118.784 119.600 0.224 0.000 2.740 133 M HA 0.275 4.755 4.480 -0.000 0.000 0.253 133 M C 2.276 178.630 176.300 0.089 0.000 1.341 133 M CA 0.649 56.042 55.300 0.155 0.000 1.176 133 M CB 0.436 33.140 32.600 0.174 0.000 1.310 133 M HN 0.279 nan 8.290 nan 0.000 0.531 134 A N 1.304 124.172 122.820 0.078 0.000 1.854 134 A HA -0.113 4.207 4.320 -0.000 0.000 0.214 134 A C 1.833 179.431 177.584 0.025 0.000 1.192 134 A CA 1.572 53.634 52.037 0.042 0.000 0.611 134 A CB -0.804 18.219 19.000 0.039 0.000 0.832 134 A HN 0.402 nan 8.150 nan 0.000 0.442 135 N N 0.310 119.019 118.700 0.014 0.000 2.060 135 N HA -0.148 4.592 4.740 -0.000 0.000 0.195 135 N C -0.709 174.799 175.510 -0.003 0.000 1.028 135 N CA 2.115 55.160 53.050 -0.007 0.000 0.861 135 N CB -1.684 36.780 38.487 -0.039 0.000 1.029 135 N HN 0.305 nan 8.380 nan 0.000 0.428 136 P HA -0.094 nan 4.420 nan 0.000 0.216 136 P C 1.676 178.981 177.300 0.007 0.000 1.153 136 P CA 0.961 64.066 63.100 0.008 0.000 0.858 136 P CB -0.004 31.710 31.700 0.023 0.000 0.789 137 L N -1.665 119.566 121.223 0.013 0.000 2.023 137 L HA -0.119 4.221 4.340 -0.000 0.000 0.205 137 L C 2.487 179.361 176.870 0.006 0.000 1.073 137 L CA 1.280 56.126 54.840 0.010 0.000 0.745 137 L CB -1.123 40.944 42.059 0.013 0.000 0.900 137 L HN -0.079 nan 8.230 nan 0.000 0.435 138 L N -0.447 120.781 121.223 0.007 0.000 2.083 138 L HA -0.190 4.150 4.340 -0.000 0.000 0.209 138 L C 2.652 179.525 176.870 0.005 0.000 1.083 138 L CA 1.212 56.057 54.840 0.009 0.000 0.752 138 L CB -0.571 41.495 42.059 0.012 0.000 0.899 138 L HN 0.225 nan 8.230 nan 0.000 0.433 139 R N 0.192 120.691 120.500 -0.002 0.000 2.237 139 R HA -0.102 4.238 4.340 -0.000 0.000 0.219 139 R C 1.979 178.276 176.300 -0.005 0.000 1.080 139 R CA 0.668 56.763 56.100 -0.008 0.000 0.995 139 R CB -0.076 30.214 30.300 -0.017 0.000 0.875 139 R HN 0.322 nan 8.270 nan 0.000 0.462 140 K N 0.013 120.412 120.400 -0.002 0.000 2.432 140 K HA 0.041 4.361 4.320 -0.000 0.000 0.196 140 K C 0.375 176.975 176.600 0.001 0.000 1.038 140 K CA 0.314 56.600 56.287 -0.002 0.000 0.986 140 K CB 0.465 32.965 32.500 -0.001 0.000 0.782 140 K HN -0.057 nan 8.250 nan 0.000 0.485 145 K N 0.889 121.308 120.400 0.032 0.000 2.404 145 K HA 0.225 4.545 4.320 -0.000 0.000 0.194 145 K C -0.003 176.621 176.600 0.040 0.000 1.023 145 K CA 0.617 56.922 56.287 0.030 0.000 1.094 145 K CB 0.498 33.009 32.500 0.019 0.000 0.841 145 K HN 0.163 nan 8.250 nan 0.000 0.523 146 T N 1.879 116.471 114.554 0.063 0.000 2.771 146 T HA 0.164 4.514 4.350 -0.000 0.000 0.281 146 T C 0.133 174.898 174.700 0.109 0.000 0.982 146 T CA -0.696 61.450 62.100 0.077 0.000 0.978 146 T CB 1.606 70.531 68.868 0.095 0.000 0.930 146 T HN 0.183 nan 8.240 nan 0.000 0.447 147 T N -0.706 113.870 114.554 0.036 0.000 2.943 147 T HA 0.390 4.740 4.350 -0.000 0.000 0.284 147 T C 1.695 176.272 174.700 -0.205 0.000 1.015 147 T CA -0.909 61.180 62.100 -0.018 0.000 1.042 147 T CB 0.864 69.716 68.868 -0.027 0.000 1.055 147 T HN 0.214 nan 8.240 nan 0.000 0.500 148 V N 1.271 120.931 119.914 -0.425 0.000 2.380 148 V HA -0.221 3.899 4.120 -0.000 0.000 0.251 148 V C 2.746 178.634 176.094 -0.343 0.000 1.063 148 V CA 1.775 63.646 62.300 -0.715 0.000 1.055 148 V CB -1.545 29.938 31.823 -0.567 0.000 0.657 148 V HN 0.804 nan 8.190 nan 0.000 0.455 149 Q N 0.387 120.072 119.800 -0.193 0.000 2.020 149 Q HA -0.102 4.238 4.340 -0.000 0.000 0.202 149 Q C 2.321 178.267 176.000 -0.089 0.000 0.982 149 Q CA 1.941 57.677 55.803 -0.112 0.000 0.838 149 Q CB -0.911 27.785 28.738 -0.070 0.000 0.899 149 Q HN 0.525 nan 8.270 nan 0.000 0.423 150 V N 0.840 120.707 119.914 -0.078 0.000 2.261 150 V HA -0.310 3.810 4.120 -0.000 0.000 0.246 150 V C 2.167 178.232 176.094 -0.048 0.000 1.047 150 V CA 1.878 64.150 62.300 -0.046 0.000 1.015 150 V CB -1.236 30.572 31.823 -0.026 0.000 0.642 150 V HN 0.461 nan 8.190 nan 0.000 0.446 151 A N -0.366 122.407 122.820 -0.077 0.000 1.851 151 A HA -0.318 4.002 4.320 -0.000 0.000 0.216 151 A C 2.283 179.837 177.584 -0.050 0.000 1.195 151 A CA 2.210 54.217 52.037 -0.050 0.000 0.622 151 A CB -0.713 18.248 19.000 -0.064 0.000 0.831 151 A HN 0.624 nan 8.150 nan 0.000 0.444 152 E N -0.483 119.659 120.200 -0.097 0.000 2.160 152 E HA -0.263 4.087 4.350 -0.000 0.000 0.195 152 E C 1.975 178.565 176.600 -0.016 0.000 0.991 152 E CA 1.394 57.764 56.400 -0.051 0.000 0.810 152 E CB -0.115 29.542 29.700 -0.071 0.000 0.742 152 E HN 0.779 nan 8.360 nan 0.000 0.466 153 E N -0.239 119.946 120.200 -0.025 0.000 2.047 153 E HA -0.203 4.147 4.350 -0.000 0.000 0.191 153 E C 1.938 178.537 176.600 -0.003 0.000 0.987 153 E CA 1.008 57.403 56.400 -0.009 0.000 0.799 153 E CB -0.146 29.546 29.700 -0.013 0.000 0.752 153 E HN 0.335 nan 8.360 nan 0.000 0.449 154 A N 1.486 124.302 122.820 -0.005 0.000 1.865 154 A HA -0.193 4.127 4.320 -0.000 0.000 0.217 154 A C 2.127 179.708 177.584 -0.005 0.000 1.191 154 A CA 1.512 53.548 52.037 -0.001 0.000 0.623 154 A CB -0.660 18.343 19.000 0.004 0.000 0.826 154 A HN 0.324 nan 8.150 nan 0.000 0.444 155 I N 0.114 120.685 120.570 0.002 0.000 2.118 155 I HA -0.226 3.944 4.170 -0.000 0.000 0.241 155 I C 2.561 178.657 176.117 -0.035 0.000 1.070 155 I CA 1.439 62.736 61.300 -0.004 0.000 1.327 155 I CB -1.555 36.460 38.000 0.025 0.000 1.034 155 I HN 0.152 nan 8.210 nan 0.000 0.405 156 V N 1.445 121.362 119.914 0.004 0.000 2.343 156 V HA -0.286 3.834 4.120 -0.000 0.000 0.247 156 V C 2.409 178.474 176.094 -0.049 0.000 1.051 156 V CA 2.136 64.444 62.300 0.013 0.000 1.036 156 V CB -0.963 30.915 31.823 0.091 0.000 0.654 156 V HN 0.550 nan 8.190 nan 0.000 0.451 157 N N 0.501 119.184 118.700 -0.028 0.000 2.188 157 N HA -0.173 4.567 4.740 -0.000 0.000 0.184 157 N C 1.893 177.369 175.510 -0.056 0.000 1.018 157 N CA 1.522 54.553 53.050 -0.031 0.000 0.858 157 N CB 0.004 38.487 38.487 -0.006 0.000 0.989 157 N HN 0.454 nan 8.380 nan 0.000 0.426 158 A N 1.637 124.422 122.820 -0.058 0.000 1.877 158 A HA -0.123 4.197 4.320 -0.000 0.000 0.216 158 A C 2.268 179.784 177.584 -0.112 0.000 1.186 158 A CA 1.259 53.262 52.037 -0.057 0.000 0.620 158 A CB -0.451 18.525 19.000 -0.039 0.000 0.822 158 A HN 0.297 nan 8.150 nan 0.000 0.443 159 M N -0.775 118.696 119.600 -0.215 0.000 2.149 159 M HA -0.141 4.339 4.480 -0.000 0.000 0.261 159 M C 2.175 178.317 176.300 -0.264 0.000 1.064 159 M CA 1.835 56.919 55.300 -0.360 0.000 1.102 159 M CB -1.235 30.858 32.600 -0.845 0.000 1.369 159 M HN 0.613 nan 8.290 nan 0.000 0.408 160 R N 0.144 120.510 120.500 -0.224 0.000 2.066 160 R HA -0.090 4.250 4.340 -0.000 0.000 0.232 160 R C 2.098 178.213 176.300 -0.310 0.000 1.131 160 R CA 1.315 57.260 56.100 -0.259 0.000 0.955 160 R CB -0.136 30.018 30.300 -0.244 0.000 0.851 160 R HN 0.176 nan 8.270 nan 0.000 0.432 161 V N 1.774 121.609 119.914 -0.132 0.000 2.287 161 V HA -0.284 3.836 4.120 -0.000 0.000 0.248 161 V C 2.409 178.509 176.094 0.010 0.000 1.053 161 V CA 1.906 64.221 62.300 0.026 0.000 1.027 161 V CB -0.453 31.405 31.823 0.058 0.000 0.646 161 V HN 0.364 nan 8.190 nan 0.000 0.447 162 L N -1.359 119.847 121.223 -0.028 0.000 2.127 162 L HA -0.227 4.113 4.340 -0.000 0.000 0.211 162 L C 2.486 179.341 176.870 -0.025 0.000 1.089 162 L CA 1.819 56.638 54.840 -0.035 0.000 0.757 162 L CB -0.727 41.320 42.059 -0.021 0.000 0.899 162 L HN 0.408 nan 8.230 nan 0.000 0.434 163 Y N -0.528 119.681 120.300 -0.152 0.000 2.293 163 Y HA -0.241 4.309 4.550 -0.000 0.000 0.291 163 Y C 2.331 178.229 175.900 -0.003 0.000 1.137 163 Y CA 1.095 59.129 58.100 -0.109 0.000 1.202 163 Y CB -0.230 38.134 38.460 -0.161 0.000 0.990 163 Y HN 0.046 nan 8.280 nan 0.000 0.537 164 Y N 0.079 120.319 120.300 -0.099 0.000 2.184 164 Y HA -0.093 4.457 4.550 -0.000 0.000 0.290 164 Y C 2.174 177.965 175.900 -0.182 0.000 1.129 164 Y CA 1.472 59.471 58.100 -0.169 0.000 1.144 164 Y CB -0.245 38.130 38.460 -0.141 0.000 0.995 164 Y HN -0.014 nan 8.280 nan 0.000 0.513 165 R N -0.457 120.036 120.500 -0.012 0.000 2.308 165 R HA 0.105 4.445 4.340 -0.000 0.000 0.202 165 R C -0.349 175.739 176.300 -0.354 0.000 0.898 165 R CA 0.168 56.187 56.100 -0.135 0.000 1.046 165 R CB -0.349 29.892 30.300 -0.098 0.000 1.026 165 R HN 0.160 nan 8.270 nan 0.000 0.512 166 D N 0.905 121.053 120.400 -0.420 0.000 2.359 166 D HA 0.255 4.895 4.640 -0.000 0.000 0.230 166 D C 0.503 176.642 176.300 -0.268 0.000 1.118 166 D CA -0.288 53.340 54.000 -0.620 0.000 0.844 166 D CB 1.480 41.964 40.800 -0.526 0.000 1.059 166 D HN 0.076 nan 8.370 nan 0.000 0.493 167 A N 4.921 127.629 122.820 -0.188 0.000 2.255 167 A HA -0.023 4.297 4.320 -0.000 0.000 0.206 167 A C 1.277 178.865 177.584 0.006 0.000 1.193 167 A CA 0.460 52.462 52.037 -0.058 0.000 0.794 167 A CB -0.019 18.972 19.000 -0.014 0.000 0.794 167 A HN 0.429 nan 8.150 nan 0.000 0.481 168 R N 0.200 120.716 120.500 0.026 0.000 2.629 168 R HA 0.154 4.494 4.340 -0.000 0.000 0.408 168 R C -0.168 176.193 176.300 0.102 0.000 1.057 168 R CA 0.530 56.681 56.100 0.086 0.000 1.119 168 R CB -0.071 30.311 30.300 0.136 0.000 1.403 168 R HN 0.538 nan 8.270 nan 0.000 0.576 169 S N -1.017 114.737 115.700 0.089 0.000 2.681 169 S HA 0.612 5.082 4.470 -0.000 0.000 0.299 169 S C -0.004 174.743 174.600 0.244 0.000 1.113 169 S CA -0.578 57.712 58.200 0.149 0.000 1.013 169 S CB 2.650 65.932 63.200 0.137 0.000 1.076 169 S HN 0.019 nan 8.310 nan 0.000 0.534 170 S N -0.606 115.235 115.700 0.236 0.000 2.648 170 S HA 0.470 4.940 4.470 -0.000 0.000 0.305 170 S C 0.742 175.358 174.600 0.027 0.000 1.094 170 S CA -0.905 57.419 58.200 0.206 0.000 0.983 170 S CB 1.647 64.928 63.200 0.135 0.000 1.101 170 S HN 0.854 nan 8.310 nan 0.000 0.514 171 R N 1.357 121.716 120.500 -0.234 0.000 2.161 171 R HA 0.140 4.480 4.340 -0.000 0.000 0.213 171 R C -0.408 175.821 176.300 -0.119 0.000 1.055 171 R CA 0.651 56.380 56.100 -0.618 0.000 0.996 171 R CB -0.175 29.733 30.300 -0.654 0.000 0.901 171 R HN 0.633 nan 8.270 nan 0.000 0.456 172 N N 0.226 118.931 118.700 0.007 0.000 2.479 172 N HA 0.261 5.001 4.740 -0.000 0.000 0.285 172 N C -0.977 174.667 175.510 0.223 0.000 1.075 172 N CA -0.306 52.792 53.050 0.081 0.000 0.967 172 N CB 1.060 39.566 38.487 0.032 0.000 1.137 172 N HN 0.117 nan 8.380 nan 0.000 0.472 173 F N -1.979 117.948 119.950 -0.039 0.000 2.745 173 F HA 0.760 5.287 4.527 -0.000 0.000 0.316 173 F C -0.978 174.804 175.800 -0.030 0.000 1.155 173 F CA -1.077 56.910 58.000 -0.022 0.000 0.937 173 F CB 1.108 40.089 39.000 -0.031 0.000 1.361 173 F HN 0.191 nan 8.300 nan 0.000 0.472 174 S N 1.471 117.231 115.700 0.099 0.000 2.568 174 S HA 0.813 5.283 4.470 -0.000 0.000 0.302 174 S C -1.461 173.104 174.600 -0.058 0.000 1.082 174 S CA -0.751 57.375 58.200 -0.123 0.000 1.009 174 S CB 1.859 65.017 63.200 -0.070 0.000 1.069 174 S HN 0.831 nan 8.310 nan 0.000 0.500 175 L N 1.678 122.739 121.223 -0.269 0.000 2.445 175 L HA 0.890 5.230 4.340 -0.000 0.000 0.262 175 L C -1.350 175.311 176.870 -0.348 0.000 0.974 175 L CA -0.444 54.305 54.840 -0.151 0.000 0.822 175 L CB 1.632 43.700 42.059 0.014 0.000 1.339 175 L HN 0.814 nan 8.230 nan 0.000 0.409 176 A N 5.218 127.900 122.820 -0.231 0.000 2.449 176 A HA 0.833 5.153 4.320 -0.000 0.000 0.302 176 A C -1.390 176.188 177.584 -0.011 0.000 1.048 176 A CA -0.522 51.401 52.037 -0.191 0.000 0.708 176 A CB 1.497 20.372 19.000 -0.209 0.000 1.274 176 A HN 0.625 nan 8.150 nan 0.000 0.410 177 I N 1.572 122.166 120.570 0.041 0.000 2.509 177 I HA 0.436 4.606 4.170 -0.000 0.000 0.293 177 I C -1.291 174.905 176.117 0.130 0.000 1.020 177 I CA -0.564 60.805 61.300 0.114 0.000 1.088 177 I CB 2.050 40.112 38.000 0.104 0.000 1.267 177 I HN 0.454 nan 8.210 nan 0.000 0.430 178 I N 5.148 125.806 120.570 0.147 0.000 2.437 178 I HA 0.266 4.436 4.170 -0.000 0.000 0.279 178 I C -0.466 175.705 176.117 0.090 0.000 1.028 178 I CA -0.071 61.290 61.300 0.101 0.000 1.142 178 I CB 1.170 39.213 38.000 0.072 0.000 1.266 178 I HN 0.482 nan 8.210 nan 0.000 0.461 179 D N 5.580 126.045 120.400 0.108 0.000 2.256 179 D HA 0.184 4.824 4.640 -0.000 0.000 0.246 179 D C 0.859 177.186 176.300 0.045 0.000 1.042 179 D CA -0.503 53.560 54.000 0.105 0.000 0.841 179 D CB 1.841 42.759 40.800 0.197 0.000 1.223 179 D HN 0.615 nan 8.370 nan 0.000 0.470 180 K N 2.118 122.524 120.400 0.009 0.000 2.519 180 K HA -0.034 4.286 4.320 -0.000 0.000 0.196 180 K C 0.200 176.811 176.600 0.018 0.000 1.041 180 K CA 0.547 56.835 56.287 0.002 0.000 0.954 180 K CB 0.168 32.658 32.500 -0.017 0.000 0.774 180 K HN 0.189 nan 8.250 nan 0.000 0.480 184 L N 1.454 122.716 121.223 0.065 0.000 2.272 184 L HA 0.721 5.061 4.340 -0.000 0.000 0.289 184 L C -0.635 176.297 176.870 0.104 0.000 1.032 184 L CA -0.395 54.499 54.840 0.091 0.000 0.810 184 L CB 1.571 43.687 42.059 0.096 0.000 1.205 184 L HN 0.499 nan 8.230 nan 0.000 0.422 185 T N 5.149 119.768 114.554 0.108 0.000 2.770 185 T HA 0.359 4.709 4.350 -0.000 0.000 0.283 185 T C -0.906 173.873 174.700 0.133 0.000 0.988 185 T CA -0.099 62.063 62.100 0.104 0.000 0.957 185 T CB 0.821 69.725 68.868 0.060 0.000 0.930 185 T HN 0.354 nan 8.240 nan 0.000 0.443 186 F N 4.189 124.148 119.950 0.015 0.000 2.382 186 F HA 0.444 4.971 4.527 -0.000 0.000 0.361 186 F C -0.068 175.728 175.800 -0.007 0.000 1.109 186 F CA -1.077 56.931 58.000 0.012 0.000 1.031 186 F CB 0.721 39.729 39.000 0.013 0.000 1.234 186 F HN 0.308 nan 8.300 nan 0.000 0.445 187 K N 6.431 126.735 120.400 -0.161 0.000 2.253 187 K HA 0.371 4.691 4.320 -0.000 0.000 0.277 187 K C -0.481 176.033 176.600 -0.144 0.000 1.053 187 K CA -0.700 55.529 56.287 -0.097 0.000 0.892 187 K CB 1.722 34.136 32.500 -0.144 0.000 1.102 187 K HN 0.548 nan 8.250 nan 0.000 0.469 188 K N 1.490 121.901 120.400 0.019 0.000 2.168 188 K HA 0.217 4.537 4.320 -0.000 0.000 0.239 188 K C -0.141 176.408 176.600 -0.086 0.000 0.999 188 K CA -0.834 55.467 56.287 0.023 0.000 0.900 188 K CB 0.866 33.459 32.500 0.155 0.000 1.111 188 K HN 0.523 nan 8.250 nan 0.000 0.452 189 N N -0.049 118.595 118.700 -0.093 0.000 2.721 189 N HA -0.206 4.534 4.740 -0.000 0.000 0.249 189 N C -1.043 174.337 175.510 -0.216 0.000 1.072 189 N CA 0.294 53.273 53.050 -0.118 0.000 0.710 189 N CB -1.344 37.107 38.487 -0.059 0.000 0.993 189 N HN 0.233 nan 8.380 nan 0.000 0.547 190 L N 0.114 121.078 121.223 -0.433 0.000 2.475 190 L HA 0.380 4.720 4.340 -0.000 0.000 0.250 190 L C 0.821 177.443 176.870 -0.413 0.000 1.224 190 L CA 0.618 55.104 54.840 -0.590 0.000 0.821 190 L CB 0.382 41.688 42.059 -1.255 0.000 1.141 190 L HN 0.229 nan 8.230 nan 0.000 0.494 191 Q N -0.660 119.020 119.800 -0.201 0.000 2.377 191 Q HA 0.414 4.754 4.340 -0.000 0.000 0.279 191 Q C -1.579 174.495 176.000 0.124 0.000 1.049 191 Q CA -0.865 54.940 55.803 0.002 0.000 0.825 191 Q CB 2.671 31.384 28.738 -0.040 0.000 1.401 191 Q HN 0.260 nan 8.270 nan 0.000 0.404 192 V N 2.962 122.912 119.914 0.059 0.000 2.479 192 V HA 0.099 4.219 4.120 -0.000 0.000 0.281 192 V C 0.165 176.266 176.094 0.012 0.000 1.031 192 V CA 0.435 62.736 62.300 0.002 0.000 1.038 192 V CB 0.499 32.204 31.823 -0.195 0.000 0.981 192 V HN 0.593 nan 8.190 nan 0.000 0.478 193 E N 3.298 123.524 120.200 0.043 0.000 2.393 193 E HA 0.438 4.788 4.350 -0.000 0.000 0.265 193 E C -0.107 176.536 176.600 0.072 0.000 0.941 193 E CA -1.000 55.435 56.400 0.058 0.000 0.801 193 E CB 1.044 30.773 29.700 0.048 0.000 1.313 193 E HN 0.641 nan 8.360 nan 0.000 0.435 194 N N 0.354 119.109 118.700 0.093 0.000 2.738 194 N HA -0.177 4.563 4.740 -0.000 0.000 0.249 194 N C -0.603 174.995 175.510 0.147 0.000 1.047 194 N CA 0.725 53.838 53.050 0.105 0.000 0.707 194 N CB -1.252 37.280 38.487 0.075 0.000 0.937 194 N HN 0.444 nan 8.380 nan 0.000 0.545 195 M N 0.540 120.268 119.600 0.214 0.000 2.233 195 M HA 0.205 4.685 4.480 -0.000 0.000 0.355 195 M C 0.686 177.157 176.300 0.285 0.000 1.191 195 M CA -0.021 55.467 55.300 0.314 0.000 1.101 195 M CB 1.387 34.273 32.600 0.476 0.000 1.592 195 M HN -0.155 nan 8.290 nan 0.000 0.461 196 K N 2.201 122.713 120.400 0.186 0.000 2.262 196 K HA 0.177 4.497 4.320 -0.000 0.000 0.282 196 K C -0.635 175.931 176.600 -0.056 0.000 1.066 196 K CA 0.166 56.536 56.287 0.138 0.000 0.901 196 K CB 1.125 33.711 32.500 0.144 0.000 1.089 196 K HN 0.746 nan 8.250 nan 0.000 0.476 197 W N 0.615 121.953 121.300 0.063 0.000 2.520 197 W HA 0.015 4.675 4.660 -0.000 0.000 0.272 197 W C 1.369 177.661 176.519 -0.378 0.000 0.984 197 W CA -0.235 56.972 57.345 -0.230 0.000 1.314 197 W CB 0.471 29.872 29.460 -0.099 0.000 0.945 197 W HN 0.707 nan 8.180 nan 0.000 0.596 198 D N 1.309 121.759 120.400 0.084 0.000 2.133 198 D HA -0.290 4.350 4.640 -0.000 0.000 0.192 198 D C 1.948 178.241 176.300 -0.012 0.000 1.001 198 D CA 2.407 56.441 54.000 0.056 0.000 0.844 198 D CB -0.306 40.569 40.800 0.124 0.000 0.944 198 D HN 0.155 nan 8.370 nan 0.000 0.447 199 F N -0.203 119.776 119.950 0.048 0.000 2.346 199 F HA 0.018 4.545 4.527 -0.000 0.000 0.301 199 F C 1.954 177.776 175.800 0.037 0.000 1.070 199 F CA 0.657 58.669 58.000 0.021 0.000 1.407 199 F CB -1.164 37.824 39.000 -0.020 0.000 1.072 199 F HN 0.007 nan 8.300 nan 0.000 0.543 200 A N 1.620 124.114 122.820 -0.544 0.000 2.172 200 A HA -0.135 4.185 4.320 -0.000 0.000 0.216 200 A C 2.352 179.886 177.584 -0.083 0.000 1.154 200 A CA 1.320 53.176 52.037 -0.302 0.000 0.701 200 A CB -0.815 18.020 19.000 -0.274 0.000 0.789 200 A HN 0.688 nan 8.150 nan 0.000 0.465 201 K N -0.824 119.549 120.400 -0.045 0.000 2.305 201 K HA -0.044 4.276 4.320 -0.000 0.000 0.199 201 K C 0.231 176.839 176.600 0.013 0.000 1.047 201 K CA 1.213 57.495 56.287 -0.009 0.000 0.976 201 K CB -0.096 32.406 32.500 0.002 0.000 0.765 201 K HN 0.190 nan 8.250 nan 0.000 0.474 202 D N 1.264 121.687 120.400 0.037 0.000 2.323 202 D HA 0.083 4.723 4.640 -0.000 0.000 0.209 202 D C 0.531 176.858 176.300 0.045 0.000 0.973 202 D CA 0.432 54.460 54.000 0.047 0.000 0.874 202 D CB 0.177 41.021 40.800 0.074 0.000 0.930 202 D HN 0.262 nan 8.370 nan 0.000 0.521 203 I N 2.850 123.448 120.570 0.048 0.000 2.337 203 I HA 0.085 4.255 4.170 -0.000 0.000 0.291 203 I C 0.364 176.497 176.117 0.026 0.000 1.046 203 I CA -0.369 60.959 61.300 0.048 0.000 1.324 203 I CB 0.481 38.523 38.000 0.070 0.000 1.409 203 I HN -0.242 nan 8.210 nan 0.000 0.494 204 K N 5.397 125.806 120.400 0.015 0.000 2.469 204 K HA 0.776 5.096 4.320 -0.000 0.000 0.254 204 K C -0.114 176.471 176.600 -0.025 0.000 0.939 204 K CA -0.430 55.855 56.287 -0.003 0.000 0.812 204 K CB 1.821 34.312 32.500 -0.014 0.000 1.301 204 K HN 0.712 nan 8.250 nan 0.000 0.433 205 G N 1.802 110.576 108.800 -0.044 0.000 2.752 205 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.234 205 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.234 205 G C -0.391 174.479 174.900 -0.050 0.000 1.367 205 G CA 0.389 45.403 45.100 -0.143 0.000 0.879 205 G HN 1.062 nan 8.290 nan 0.000 0.563 206 Y N -1.544 118.761 120.300 0.009 0.000 2.698 206 Y HA 0.623 5.173 4.550 -0.000 0.000 0.261 206 Y C 1.265 177.170 175.900 0.008 0.000 1.104 206 Y CA 0.010 58.115 58.100 0.010 0.000 1.145 206 Y CB -0.014 38.451 38.460 0.008 0.000 1.191 206 Y HN 1.797 nan 8.280 nan 0.000 0.564 207 G N 0.617 109.399 108.800 -0.029 0.000 3.620 207 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.112 207 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.112 207 G C 0.970 175.836 174.900 -0.057 0.000 2.274 207 G CA 0.235 45.335 45.100 -0.001 0.000 1.052 207 G HN 0.386 nan 8.290 nan 0.000 0.298 208 T N -0.526 113.962 114.554 -0.109 0.000 3.051 208 T HA 0.293 4.643 4.350 -0.000 0.000 0.255 208 T C 1.108 175.742 174.700 -0.111 0.000 1.085 208 T CA 1.170 63.217 62.100 -0.089 0.000 1.109 208 T CB 0.255 69.083 68.868 -0.067 0.000 0.921 208 T HN 0.504 nan 8.240 nan 0.000 0.488 209 Q N 1.368 121.059 119.800 -0.180 0.000 2.274 209 Q HA 0.106 4.446 4.340 -0.000 0.000 0.280 209 Q C 0.663 176.608 176.000 -0.092 0.000 1.047 209 Q CA 0.280 55.993 55.803 -0.150 0.000 0.907 209 Q CB 0.632 29.244 28.738 -0.211 0.000 1.171 209 Q HN 0.376 nan 8.270 nan 0.000 0.381 210 K N 3.768 124.130 120.400 -0.064 0.000 2.276 210 K HA 0.145 4.465 4.320 -0.000 0.000 0.198 210 K C 0.873 177.453 176.600 -0.033 0.000 1.052 210 K CA 0.414 56.676 56.287 -0.041 0.000 0.984 210 K CB 0.222 32.703 32.500 -0.031 0.000 0.836 210 K HN 0.681 nan 8.250 nan 0.000 0.490 211 I N 0.000 120.549 120.570 -0.036 0.000 2.984 211 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 211 I CA 0.000 61.284 61.300 -0.026 0.000 1.566 211 I CB 0.000 37.987 38.000 -0.022 0.000 1.214 211 I HN 0.000 nan 8.210 nan 0.000 0.494