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 2fm6_1_B DATA FIRST_RESID 24 DATA SEQUENCE EVPLPQLRAY TVDASWLQPM APLQIADHTW QIGTXXXXXX XXXEDLTALL DATA SEQUENCE VQTPDGAVLL DGGMXPQMAS HLLDNMKARG VTPRDLRLIL LSHAHADHAG DATA SEQUENCE PVAELKRRTG AKVAANAESA VLLARGGSDD LHFGXXDGIT YPPXANADRI DATA SEQUENCE VMDGEVITVG GIVFTAHFXM AGHTPGSTAW TWTDTRNGKP VRIAYADSLX DATA SEQUENCE XSAPGYQLQG NPRYPHLIED YRRSFATVRA LPcDVLLTPH PGASNWDYAA DATA SEQUENCE GARXXXXXXX XXXXXAGAKA LTcKAYADAA EQKFDGQLAK ETAG 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 24 E HA 0.000 nan 4.350 nan 0.000 0.291 24 E C 0.000 176.601 176.600 0.002 0.000 1.382 24 E CA 0.000 56.401 56.400 0.002 0.000 0.976 24 E CB 0.000 29.701 29.700 0.002 0.000 0.812 25 V N 3.082 122.997 119.914 0.002 0.000 2.443 25 V HA 0.431 4.551 4.120 -0.000 0.000 0.293 25 V C -1.815 174.281 176.094 0.003 0.000 1.021 25 V CA -1.205 61.097 62.300 0.003 0.000 0.848 25 V CB 1.360 33.185 31.823 0.003 0.000 0.998 25 V HN 0.495 nan 8.190 nan 0.000 0.424 26 P HA 0.467 nan 4.420 nan 0.000 0.276 26 P C -0.306 176.997 177.300 0.004 0.000 1.252 26 P CA -0.608 62.494 63.100 0.004 0.000 0.802 26 P CB 1.075 32.777 31.700 0.004 0.000 1.035 27 L N 1.690 122.916 121.223 0.005 0.000 2.516 27 L HA 0.099 4.439 4.340 -0.000 0.000 0.288 27 L C -1.382 175.492 176.870 0.007 0.000 1.246 27 L CA -1.343 53.501 54.840 0.006 0.000 0.844 27 L CB -0.821 41.242 42.059 0.006 0.000 1.106 27 L HN 0.390 nan 8.230 nan 0.000 0.509 28 P HA 0.083 nan 4.420 nan 0.000 0.274 28 P C -0.999 176.307 177.300 0.009 0.000 1.231 28 P CA -0.586 62.519 63.100 0.008 0.000 0.790 28 P CB 0.580 32.286 31.700 0.009 0.000 0.951 29 Q N 0.896 120.702 119.800 0.009 0.000 2.432 29 Q HA 0.152 4.492 4.340 -0.000 0.000 0.264 29 Q C 0.412 176.420 176.000 0.013 0.000 1.035 29 Q CA -0.120 55.689 55.803 0.010 0.000 0.908 29 Q CB 0.216 28.959 28.738 0.009 0.000 1.280 29 Q HN 0.444 nan 8.270 nan 0.000 0.455 30 L N 2.103 123.335 121.223 0.015 0.000 2.514 30 L HA -0.024 4.316 4.340 -0.000 0.000 0.280 30 L C 0.800 177.683 176.870 0.022 0.000 1.223 30 L CA 0.690 55.541 54.840 0.020 0.000 0.864 30 L CB 0.017 42.089 42.059 0.022 0.000 1.118 30 L HN 0.280 nan 8.230 nan 0.000 0.494 31 R N 2.503 123.019 120.500 0.028 0.000 2.295 31 R HA 0.543 4.883 4.340 -0.000 0.000 0.324 31 R C -0.272 176.058 176.300 0.049 0.000 0.968 31 R CA -0.642 55.476 56.100 0.030 0.000 0.837 31 R CB 1.651 31.968 30.300 0.028 0.000 1.133 31 R HN 0.743 nan 8.270 nan 0.000 0.450 32 A N 2.531 125.379 122.820 0.047 0.000 2.386 32 A HA -0.006 4.314 4.320 -0.000 0.000 0.248 32 A C -0.727 176.925 177.584 0.113 0.000 1.082 32 A CA -0.157 51.923 52.037 0.072 0.000 0.789 32 A CB 0.127 19.152 19.000 0.042 0.000 1.025 32 A HN 0.721 nan 8.150 nan 0.000 0.490 33 Y N 2.840 123.138 120.300 -0.004 0.000 2.640 33 Y HA 0.349 4.898 4.550 -0.000 0.000 0.355 33 Y C 0.769 176.649 175.900 -0.034 0.000 1.088 33 Y CA -0.129 57.959 58.100 -0.020 0.000 1.443 33 Y CB -0.510 37.958 38.460 0.013 0.000 1.224 33 Y HN 0.671 nan 8.280 nan 0.000 0.516 34 T N 3.789 118.199 114.554 -0.240 0.000 2.907 34 T HA 0.733 5.083 4.350 -0.000 0.000 0.284 34 T C -0.202 174.187 174.700 -0.518 0.000 1.004 34 T CA -0.436 61.471 62.100 -0.322 0.000 1.063 34 T CB 1.528 70.290 68.868 -0.177 0.000 0.992 34 T HN 0.593 nan 8.240 nan 0.000 0.483 35 V N -1.457 118.143 119.914 -0.524 0.000 3.130 35 V HA 0.610 4.729 4.120 -0.000 0.000 0.310 35 V C -0.913 174.821 176.094 -0.599 0.000 1.158 35 V CA -1.396 60.458 62.300 -0.743 0.000 1.029 35 V CB 1.634 32.979 31.823 -0.797 0.000 1.057 35 V HN 0.802 nan 8.190 nan 0.000 0.436 36 D N 1.290 121.183 120.400 -0.845 0.000 2.506 36 D HA 0.320 4.960 4.640 -0.000 0.000 0.234 36 D C 1.309 177.465 176.300 -0.240 0.000 1.143 36 D CA 0.921 54.627 54.000 -0.490 0.000 0.871 36 D CB 1.628 42.139 40.800 -0.481 0.000 1.190 36 D HN 0.976 nan 8.370 nan 0.000 0.459 37 A N 2.410 125.166 122.820 -0.106 0.000 1.986 37 A HA -0.238 4.082 4.320 -0.000 0.000 0.220 37 A C 2.094 179.718 177.584 0.066 0.000 1.171 37 A CA 2.255 54.278 52.037 -0.023 0.000 0.640 37 A CB -0.587 18.403 19.000 -0.018 0.000 0.811 37 A HN 0.593 nan 8.150 nan 0.000 0.451 38 S N -1.891 113.887 115.700 0.130 0.000 2.423 38 S HA -0.178 4.292 4.470 -0.000 0.000 0.231 38 S C 1.528 176.316 174.600 0.314 0.000 1.014 38 S CA 1.073 59.396 58.200 0.205 0.000 0.965 38 S CB -0.690 62.645 63.200 0.225 0.000 0.785 38 S HN 0.674 nan 8.310 nan 0.000 0.495 39 W N 1.613 122.926 121.300 0.022 0.000 2.465 39 W HA 0.316 4.976 4.660 -0.000 0.000 0.268 39 W C 1.538 178.052 176.519 -0.008 0.000 1.242 39 W CA -0.111 57.249 57.345 0.024 0.000 1.248 39 W CB -0.629 28.837 29.460 0.010 0.000 1.118 39 W HN 0.323 nan 8.180 nan 0.000 0.587 40 L N -0.045 121.293 121.223 0.193 0.000 2.808 40 L HA 0.197 4.537 4.340 -0.000 0.000 0.246 40 L C 0.630 177.503 176.870 0.004 0.000 1.153 40 L CA -0.109 54.773 54.840 0.070 0.000 0.956 40 L CB -0.183 41.897 42.059 0.035 0.000 1.270 40 L HN -0.330 nan 8.230 nan 0.000 0.528 41 Q N 2.246 122.062 119.800 0.027 0.000 2.349 41 Q HA 0.303 4.643 4.340 -0.000 0.000 0.254 41 Q C -2.455 173.500 176.000 -0.076 0.000 0.980 41 Q CA -2.089 53.708 55.803 -0.010 0.000 0.924 41 Q CB 1.050 29.812 28.738 0.040 0.000 1.209 41 Q HN -0.085 nan 8.270 nan 0.000 0.445 42 P HA 0.058 nan 4.420 nan 0.000 0.266 42 P C -0.919 176.329 177.300 -0.087 0.000 1.195 42 P CA 0.360 63.232 63.100 -0.381 0.000 0.768 42 P CB 0.467 31.919 31.700 -0.414 0.000 0.838 43 M N 0.678 120.300 119.600 0.037 0.000 2.572 43 M HA 0.811 5.291 4.480 -0.000 0.000 0.299 43 M C -0.625 175.785 176.300 0.185 0.000 1.205 43 M CA -1.341 54.030 55.300 0.118 0.000 0.876 43 M CB 2.313 34.977 32.600 0.108 0.000 1.728 43 M HN 0.167 nan 8.290 nan 0.000 0.458 44 A N 1.439 124.334 122.820 0.124 0.000 2.429 44 A HA 0.599 4.918 4.320 -0.000 0.000 0.242 44 A C -2.458 175.178 177.584 0.087 0.000 1.088 44 A CA -1.018 51.074 52.037 0.092 0.000 0.784 44 A CB -0.983 18.061 19.000 0.075 0.000 1.038 44 A HN 0.645 nan 8.150 nan 0.000 0.501 45 P HA 0.234 nan 4.420 nan 0.000 0.264 45 P C -0.896 176.611 177.300 0.345 0.000 1.193 45 P CA 0.157 63.342 63.100 0.141 0.000 0.763 45 P CB 0.325 31.989 31.700 -0.060 0.000 0.810 46 L N 3.528 124.935 121.223 0.306 0.000 2.298 46 L HA 0.364 4.703 4.340 -0.000 0.000 0.284 46 L C -0.134 176.746 176.870 0.017 0.000 1.013 46 L CA -0.497 54.444 54.840 0.169 0.000 0.824 46 L CB 1.325 43.403 42.059 0.032 0.000 1.221 46 L HN 0.267 nan 8.230 nan 0.000 0.418 47 Q N 3.682 123.278 119.800 -0.340 0.000 2.304 47 Q HA 0.232 4.572 4.340 -0.000 0.000 0.260 47 Q C 0.114 175.844 176.000 -0.450 0.000 0.965 47 Q CA -0.240 54.954 55.803 -1.014 0.000 0.898 47 Q CB 0.971 28.843 28.738 -1.443 0.000 1.196 47 Q HN 0.775 nan 8.270 nan 0.000 0.402 48 I N 1.739 122.066 120.570 -0.406 0.000 3.039 48 I HA 0.323 4.493 4.170 -0.000 0.000 0.270 48 I C 0.671 176.707 176.117 -0.135 0.000 1.150 48 I CA 0.658 61.876 61.300 -0.138 0.000 1.448 48 I CB -0.679 37.253 38.000 -0.113 0.000 1.197 48 I HN 0.650 nan 8.210 nan 0.000 0.450 49 A N 0.148 122.834 122.820 -0.222 0.000 2.534 49 A HA 0.429 4.749 4.320 -0.000 0.000 0.300 49 A C 0.148 177.589 177.584 -0.238 0.000 1.223 49 A CA -0.285 51.653 52.037 -0.166 0.000 0.666 49 A CB 0.230 19.192 19.000 -0.062 0.000 1.316 49 A HN 0.018 nan 8.150 nan 0.000 0.468 50 D N -0.353 119.928 120.400 -0.199 0.000 2.158 50 D HA -0.111 4.529 4.640 -0.000 0.000 0.197 50 D C 0.899 177.019 176.300 -0.299 0.000 0.995 50 D CA 2.369 56.187 54.000 -0.304 0.000 0.846 50 D CB -0.124 40.425 40.800 -0.418 0.000 0.941 50 D HN 0.678 nan 8.370 nan 0.000 0.456 51 H N -2.210 116.911 119.070 0.086 0.000 2.893 51 H HA 0.295 4.851 4.556 -0.000 0.000 0.270 51 H C -0.312 175.169 175.328 0.254 0.000 1.095 51 H CA -0.004 56.160 56.048 0.193 0.000 1.186 51 H CB 0.924 30.779 29.762 0.154 0.000 1.562 51 H HN -0.173 nan 8.280 nan 0.000 0.536 52 T N 0.750 115.423 114.554 0.198 0.000 2.792 52 T HA 0.266 4.616 4.350 -0.000 0.000 0.280 52 T C -1.202 173.459 174.700 -0.064 0.000 0.990 52 T CA -0.572 61.651 62.100 0.205 0.000 0.960 52 T CB 1.080 70.118 68.868 0.282 0.000 0.939 52 T HN 0.185 nan 8.240 nan 0.000 0.439 53 W N 1.750 123.047 121.300 -0.004 0.000 2.915 53 W HA 0.530 5.190 4.660 -0.000 0.000 0.337 53 W C -0.287 176.139 176.519 -0.155 0.000 1.102 53 W CA -0.993 56.310 57.345 -0.070 0.000 1.224 53 W CB 1.421 30.842 29.460 -0.064 0.000 1.416 53 W HN 0.407 nan 8.180 nan 0.000 0.503 54 Q N 3.853 123.636 119.800 -0.028 0.000 2.295 54 Q HA 0.354 4.694 4.340 -0.000 0.000 0.259 54 Q C -0.038 175.897 176.000 -0.108 0.000 0.976 54 Q CA 0.380 56.041 55.803 -0.237 0.000 0.923 54 Q CB 0.509 28.843 28.738 -0.674 0.000 1.185 54 Q HN 0.612 nan 8.270 nan 0.000 0.410 55 I N 1.004 121.515 120.570 -0.099 0.000 4.147 55 I HA 0.566 4.736 4.170 -0.000 0.000 0.329 55 I C 0.690 176.800 176.117 -0.012 0.000 1.424 55 I CA -0.513 60.746 61.300 -0.068 0.000 1.127 55 I CB 0.642 38.574 38.000 -0.115 0.000 1.128 55 I HN 0.530 nan 8.210 nan 0.000 0.417 56 G N 1.807 110.608 108.800 0.002 0.000 2.873 56 G HA2 0.442 4.402 3.960 -0.000 0.000 0.170 56 G HA3 0.442 4.402 3.960 -0.000 0.000 0.170 56 G C 0.182 175.188 174.900 0.177 0.000 1.608 56 G CA 0.678 45.842 45.100 0.107 0.000 1.084 56 G HN 0.395 nan 8.290 nan 0.000 0.563 68 D N 0.495 120.987 120.400 0.153 0.000 2.513 68 D HA 0.300 4.940 4.640 -0.000 0.000 0.222 68 D C -0.573 175.628 176.300 -0.165 0.000 1.210 68 D CA 0.331 54.339 54.000 0.012 0.000 0.825 68 D CB 1.056 41.902 40.800 0.078 0.000 1.037 68 D HN 0.035 nan 8.370 nan 0.000 0.506 69 L N 0.408 121.613 121.223 -0.029 0.000 2.410 69 L HA 0.362 4.702 4.340 -0.000 0.000 0.270 69 L C -0.022 176.903 176.870 0.091 0.000 0.983 69 L CA -0.560 54.226 54.840 -0.091 0.000 0.822 69 L CB 2.496 44.462 42.059 -0.155 0.000 1.285 69 L HN -0.310 nan 8.230 nan 0.000 0.409 70 T N 2.208 116.836 114.554 0.122 0.000 2.869 70 T HA 0.594 4.944 4.350 -0.000 0.000 0.295 70 T C -0.050 174.672 174.700 0.035 0.000 0.987 70 T CA -0.333 61.848 62.100 0.134 0.000 1.109 70 T CB 1.208 70.194 68.868 0.195 0.000 0.932 70 T HN 0.648 nan 8.240 nan 0.000 0.518 71 A N 3.903 126.686 122.820 -0.062 0.000 2.530 71 A HA 0.605 4.925 4.320 -0.000 0.000 0.279 71 A C -0.770 176.722 177.584 -0.153 0.000 1.109 71 A CA -0.699 51.286 52.037 -0.087 0.000 0.763 71 A CB 0.613 19.587 19.000 -0.045 0.000 1.257 71 A HN 0.794 nan 8.150 nan 0.000 0.424 72 L N 2.754 123.849 121.223 -0.214 0.000 2.264 72 L HA 0.495 4.835 4.340 -0.000 0.000 0.289 72 L C -0.464 176.320 176.870 -0.143 0.000 1.044 72 L CA -0.768 53.959 54.840 -0.190 0.000 0.807 72 L CB 1.471 43.381 42.059 -0.248 0.000 1.192 72 L HN 0.679 nan 8.230 nan 0.000 0.425 73 L N 5.088 126.281 121.223 -0.049 0.000 2.275 73 L HA 0.498 4.837 4.340 -0.000 0.000 0.288 73 L C -0.543 176.364 176.870 0.062 0.000 1.046 73 L CA -0.094 54.724 54.840 -0.037 0.000 0.805 73 L CB 1.570 43.606 42.059 -0.038 0.000 1.193 73 L HN 0.264 nan 8.230 nan 0.000 0.426 74 V N 5.375 125.283 119.914 -0.010 0.000 2.378 74 V HA 0.424 4.543 4.120 -0.000 0.000 0.288 74 V C -0.307 175.821 176.094 0.057 0.000 1.016 74 V CA -0.618 61.727 62.300 0.076 0.000 0.840 74 V CB 1.284 33.108 31.823 0.002 0.000 0.994 74 V HN 0.737 nan 8.190 nan 0.000 0.431 75 Q N 3.022 122.905 119.800 0.139 0.000 2.278 75 Q HA 0.616 4.956 4.340 -0.000 0.000 0.257 75 Q C 0.106 176.124 176.000 0.030 0.000 0.928 75 Q CA -0.372 55.480 55.803 0.081 0.000 0.932 75 Q CB 2.159 30.973 28.738 0.126 0.000 1.221 75 Q HN 0.913 nan 8.270 nan 0.000 0.434 76 T N -1.931 112.600 114.554 -0.039 0.000 2.916 76 T HA 0.469 4.819 4.350 -0.000 0.000 0.292 76 T C -2.067 172.601 174.700 -0.053 0.000 1.064 76 T CA -1.991 60.042 62.100 -0.111 0.000 1.011 76 T CB 1.430 70.231 68.868 -0.110 0.000 1.152 76 T HN 0.244 nan 8.240 nan 0.000 0.510 77 P HA 0.123 nan 4.420 nan 0.000 0.228 77 P C 0.092 177.377 177.300 -0.025 0.000 1.151 77 P CA 0.824 63.911 63.100 -0.022 0.000 0.770 77 P CB -0.026 31.665 31.700 -0.014 0.000 0.786 78 D N -0.608 119.771 120.400 -0.035 0.000 2.559 78 D HA 0.420 5.060 4.640 -0.000 0.000 0.234 78 D C 0.713 176.990 176.300 -0.037 0.000 1.226 78 D CA 0.363 54.345 54.000 -0.031 0.000 0.830 78 D CB 0.153 40.937 40.800 -0.027 0.000 1.028 78 D HN 0.100 nan 8.370 nan 0.000 0.492 79 G N -0.103 108.672 108.800 -0.041 0.000 2.592 79 G HA2 0.277 4.236 3.960 -0.000 0.000 0.684 79 G HA3 0.277 4.236 3.960 -0.000 0.000 0.684 79 G C -0.677 174.187 174.900 -0.061 0.000 1.291 79 G CA -0.610 44.459 45.100 -0.052 0.000 0.891 79 G HN 0.395 nan 8.290 nan 0.000 0.544 80 A N -1.068 121.704 122.820 -0.080 0.000 2.320 80 A HA 0.927 5.247 4.320 -0.000 0.000 0.334 80 A C -0.064 177.430 177.584 -0.149 0.000 1.147 80 A CA -0.176 51.804 52.037 -0.096 0.000 0.820 80 A CB 1.911 20.853 19.000 -0.096 0.000 1.218 80 A HN 1.940 nan 8.150 nan 0.000 0.482 81 V N 1.662 121.460 119.914 -0.194 0.000 2.604 81 V HA 0.514 4.634 4.120 -0.000 0.000 0.305 81 V C -0.826 175.079 176.094 -0.316 0.000 1.043 81 V CA -0.515 61.582 62.300 -0.337 0.000 0.888 81 V CB 1.440 32.915 31.823 -0.579 0.000 0.995 81 V HN 0.809 nan 8.190 nan 0.000 0.429 82 L N 5.597 126.629 121.223 -0.320 0.000 2.313 82 L HA 0.692 5.031 4.340 -0.000 0.000 0.283 82 L C -1.052 175.621 176.870 -0.330 0.000 1.013 82 L CA -0.113 54.564 54.840 -0.271 0.000 0.816 82 L CB 1.463 43.408 42.059 -0.189 0.000 1.236 82 L HN 0.553 nan 8.230 nan 0.000 0.419 83 L N 5.447 126.481 121.223 -0.315 0.000 2.295 83 L HA 0.585 4.925 4.340 -0.000 0.000 0.281 83 L C -0.854 175.956 176.870 -0.100 0.000 1.018 83 L CA -0.370 54.313 54.840 -0.262 0.000 0.841 83 L CB 0.903 42.767 42.059 -0.324 0.000 1.218 83 L HN 0.624 nan 8.230 nan 0.000 0.424 84 D N 2.195 122.586 120.400 -0.015 0.000 10.847 84 D HA -0.130 4.510 4.640 -0.000 0.000 0.350 84 D C 0.670 176.961 176.300 -0.015 0.000 3.129 84 D CA 1.297 55.320 54.000 0.038 0.000 2.659 84 D CB 0.024 40.918 40.800 0.157 0.000 1.194 84 D HN 0.749 nan 8.370 nan 0.000 0.939 85 G N -0.100 108.696 108.800 -0.007 0.000 3.104 85 G HA2 0.569 4.529 3.960 -0.000 0.000 0.237 85 G HA3 0.569 4.529 3.960 -0.000 0.000 0.237 85 G C 0.900 175.799 174.900 -0.002 0.000 1.035 85 G CA 1.156 46.246 45.100 -0.016 0.000 0.844 85 G HN 1.268 nan 8.290 nan 0.000 0.531 86 G N 0.724 109.520 108.800 -0.008 0.000 2.498 86 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.251 86 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.251 86 G C 0.359 175.228 174.900 -0.053 0.000 1.170 86 G CA 0.121 45.196 45.100 -0.041 0.000 0.944 86 G HN 0.245 nan 8.290 nan 0.000 0.567 90 Q N 0.433 120.271 119.800 0.062 0.000 2.482 90 Q HA 0.146 4.486 4.340 -0.000 0.000 0.209 90 Q C 1.180 177.212 176.000 0.053 0.000 0.961 90 Q CA 0.724 56.558 55.803 0.051 0.000 0.945 90 Q CB -0.150 28.612 28.738 0.040 0.000 1.012 90 Q HN 0.453 nan 8.270 nan 0.000 0.515 91 M N 0.255 119.891 119.600 0.060 0.000 2.561 91 M HA 0.157 4.637 4.480 -0.000 0.000 0.238 91 M C 1.933 178.287 176.300 0.090 0.000 1.131 91 M CA 0.540 55.894 55.300 0.090 0.000 1.046 91 M CB 0.072 32.728 32.600 0.095 0.000 1.532 91 M HN 0.311 nan 8.290 nan 0.000 0.497 92 A N 0.145 122.998 122.820 0.054 0.000 1.892 92 A HA -0.175 4.145 4.320 -0.000 0.000 0.218 92 A C 2.300 179.897 177.584 0.021 0.000 1.188 92 A CA 2.345 54.400 52.037 0.029 0.000 0.631 92 A CB -0.743 18.271 19.000 0.023 0.000 0.822 92 A HN 0.417 nan 8.150 nan 0.000 0.447 93 S N -1.666 114.058 115.700 0.039 0.000 2.387 93 S HA -0.110 4.360 4.470 -0.000 0.000 0.226 93 S C 1.883 176.502 174.600 0.031 0.000 1.026 93 S CA 1.331 59.547 58.200 0.026 0.000 0.972 93 S CB -0.463 62.756 63.200 0.032 0.000 0.814 93 S HN 0.870 nan 8.310 nan 0.000 0.477 94 H N 1.801 120.862 119.070 -0.014 0.000 2.353 94 H HA 0.061 4.617 4.556 -0.000 0.000 0.300 94 H C 1.807 177.116 175.328 -0.031 0.000 1.090 94 H CA 1.524 57.561 56.048 -0.018 0.000 1.327 94 H CB -0.467 29.290 29.762 -0.008 0.000 1.383 94 H HN 0.262 nan 8.280 nan 0.000 0.508 95 L N -0.250 120.864 121.223 -0.181 0.000 2.042 95 L HA -0.188 4.152 4.340 -0.000 0.000 0.210 95 L C 2.596 179.342 176.870 -0.206 0.000 1.076 95 L CA 1.235 55.941 54.840 -0.223 0.000 0.749 95 L CB -0.451 41.553 42.059 -0.091 0.000 0.893 95 L HN 0.328 nan 8.230 nan 0.000 0.432 96 L N -0.669 120.474 121.223 -0.134 0.000 2.093 96 L HA -0.206 4.134 4.340 -0.000 0.000 0.208 96 L C 2.225 179.017 176.870 -0.130 0.000 1.085 96 L CA 0.951 55.724 54.840 -0.112 0.000 0.755 96 L CB -0.556 41.461 42.059 -0.070 0.000 0.904 96 L HN 0.278 nan 8.230 nan 0.000 0.435 97 D N -0.188 120.128 120.400 -0.140 0.000 2.144 97 D HA -0.157 4.483 4.640 -0.000 0.000 0.199 97 D C 1.936 178.128 176.300 -0.180 0.000 0.984 97 D CA 0.988 54.909 54.000 -0.131 0.000 0.834 97 D CB -0.214 40.532 40.800 -0.090 0.000 0.955 97 D HN 0.213 nan 8.370 nan 0.000 0.465 98 N N 0.054 118.586 118.700 -0.280 0.000 2.188 98 N HA -0.022 4.718 4.740 -0.000 0.000 0.184 98 N C 1.896 177.259 175.510 -0.245 0.000 1.018 98 N CA 0.521 53.403 53.050 -0.280 0.000 0.858 98 N CB -0.191 38.076 38.487 -0.367 0.000 0.989 98 N HN 0.222 nan 8.380 nan 0.000 0.426 99 M N 0.644 120.113 119.600 -0.218 0.000 2.080 99 M HA -0.163 4.317 4.480 -0.000 0.000 0.260 99 M C 2.114 178.308 176.300 -0.177 0.000 1.068 99 M CA 1.428 56.611 55.300 -0.194 0.000 1.109 99 M CB -0.180 32.327 32.600 -0.155 0.000 1.342 99 M HN 0.050 nan 8.290 nan 0.000 0.405 100 K N 0.514 120.825 120.400 -0.148 0.000 2.063 100 K HA -0.177 4.143 4.320 -0.000 0.000 0.208 100 K C 1.903 178.421 176.600 -0.136 0.000 1.048 100 K CA 1.657 57.871 56.287 -0.122 0.000 0.928 100 K CB -0.140 32.302 32.500 -0.096 0.000 0.713 100 K HN 0.324 nan 8.250 nan 0.000 0.442 101 A N 1.309 124.035 122.820 -0.157 0.000 2.019 101 A HA -0.111 4.209 4.320 -0.000 0.000 0.219 101 A C 1.837 179.286 177.584 -0.225 0.000 1.164 101 A CA 1.063 53.000 52.037 -0.165 0.000 0.644 101 A CB -0.250 18.652 19.000 -0.163 0.000 0.805 101 A HN 0.236 nan 8.150 nan 0.000 0.449 102 R N -1.373 118.955 120.500 -0.287 0.000 2.310 102 R HA 0.128 4.468 4.340 -0.000 0.000 0.202 102 R C 1.183 177.338 176.300 -0.242 0.000 0.933 102 R CA 0.760 56.635 56.100 -0.376 0.000 1.054 102 R CB -0.240 29.751 30.300 -0.514 0.000 0.985 102 R HN 0.800 nan 8.270 nan 0.000 0.489 103 G N 0.682 109.381 108.800 -0.169 0.000 2.132 103 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.234 103 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.234 103 G C -0.059 174.781 174.900 -0.101 0.000 0.989 103 G CA 0.014 45.045 45.100 -0.115 0.000 0.676 103 G HN 0.139 nan 8.290 nan 0.000 0.522 104 V N 2.391 122.233 119.914 -0.120 0.000 2.328 104 V HA 0.637 4.757 4.120 -0.000 0.000 0.278 104 V C 0.987 177.024 176.094 -0.094 0.000 1.021 104 V CA 0.075 62.312 62.300 -0.104 0.000 0.838 104 V CB 1.134 32.884 31.823 -0.121 0.000 0.999 104 V HN 0.681 nan 8.190 nan 0.000 0.447 105 T N 3.167 117.675 114.554 -0.075 0.000 2.847 105 T HA 0.367 4.717 4.350 -0.000 0.000 0.279 105 T C -1.693 172.968 174.700 -0.065 0.000 0.984 105 T CA -1.843 60.217 62.100 -0.066 0.000 0.988 105 T CB 1.525 70.361 68.868 -0.053 0.000 1.040 105 T HN 0.343 nan 8.240 nan 0.000 0.528 106 P HA -0.118 nan 4.420 nan 0.000 0.216 106 P C 1.607 178.876 177.300 -0.052 0.000 1.154 106 P CA 1.087 64.154 63.100 -0.055 0.000 0.865 106 P CB 0.038 31.712 31.700 -0.045 0.000 0.789 107 R N -0.416 120.057 120.500 -0.046 0.000 2.148 107 R HA -0.113 4.227 4.340 -0.000 0.000 0.227 107 R C 1.489 177.760 176.300 -0.049 0.000 1.103 107 R CA 1.428 57.503 56.100 -0.043 0.000 0.983 107 R CB -0.551 29.727 30.300 -0.036 0.000 0.874 107 R HN 0.085 nan 8.270 nan 0.000 0.451 108 D N 0.114 120.481 120.400 -0.055 0.000 2.277 108 D HA -0.087 4.553 4.640 -0.000 0.000 0.208 108 D C 0.002 176.260 176.300 -0.071 0.000 0.962 108 D CA 0.433 54.398 54.000 -0.059 0.000 0.865 108 D CB 0.007 40.771 40.800 -0.061 0.000 0.939 108 D HN 0.112 nan 8.370 nan 0.000 0.510 109 L N 1.487 122.664 121.223 -0.078 0.000 2.385 109 L HA 0.120 4.460 4.340 -0.000 0.000 0.281 109 L C 1.203 178.018 176.870 -0.092 0.000 1.106 109 L CA 0.241 55.025 54.840 -0.094 0.000 0.856 109 L CB 0.419 42.420 42.059 -0.096 0.000 1.186 109 L HN -0.252 nan 8.230 nan 0.000 0.453 110 R N 3.504 123.940 120.500 -0.107 0.000 2.175 110 R HA 0.310 4.650 4.340 -0.000 0.000 0.202 110 R C -0.730 175.495 176.300 -0.125 0.000 1.018 110 R CA 0.054 56.093 56.100 -0.101 0.000 1.029 110 R CB 0.370 30.613 30.300 -0.096 0.000 0.959 110 R HN 0.485 nan 8.270 nan 0.000 0.480 111 L N 0.565 121.683 121.223 -0.174 0.000 2.482 111 L HA 0.477 4.817 4.340 -0.000 0.000 0.263 111 L C -1.621 175.090 176.870 -0.267 0.000 0.957 111 L CA -0.495 54.210 54.840 -0.224 0.000 0.836 111 L CB 2.097 43.980 42.059 -0.294 0.000 1.324 111 L HN -0.107 nan 8.230 nan 0.000 0.406 112 I N 5.543 125.973 120.570 -0.234 0.000 2.406 112 I HA 0.476 4.646 4.170 -0.000 0.000 0.290 112 I C -0.785 175.166 176.117 -0.276 0.000 0.999 112 I CA -0.506 60.654 61.300 -0.235 0.000 1.124 112 I CB 1.608 39.525 38.000 -0.138 0.000 1.289 112 I HN 0.471 nan 8.210 nan 0.000 0.441 113 L N 6.724 127.718 121.223 -0.382 0.000 2.319 113 L HA 0.676 5.016 4.340 -0.000 0.000 0.267 113 L C -0.809 175.961 176.870 -0.166 0.000 1.011 113 L CA -0.860 53.719 54.840 -0.434 0.000 0.818 113 L CB 2.100 43.497 42.059 -1.103 0.000 1.316 113 L HN 0.403 nan 8.230 nan 0.000 0.432 114 L N 0.065 121.345 121.223 0.096 0.000 2.401 114 L HA 0.379 4.719 4.340 -0.000 0.000 0.266 114 L C 0.820 177.915 176.870 0.374 0.000 0.991 114 L CA -0.377 54.580 54.840 0.196 0.000 0.818 114 L CB 2.338 44.474 42.059 0.128 0.000 1.321 114 L HN 0.804 nan 8.230 nan 0.000 0.413 115 S N 0.057 115.899 115.700 0.237 0.000 2.335 115 S HA -0.000 4.470 4.470 -0.000 0.000 0.217 115 S C 0.445 175.137 174.600 0.153 0.000 1.032 115 S CA 0.657 58.933 58.200 0.127 0.000 0.985 115 S CB -0.245 62.870 63.200 -0.141 0.000 0.896 115 S HN 0.818 nan 8.310 nan 0.000 0.445 116 H N -1.424 117.649 119.070 0.004 0.000 3.037 116 H HA 0.657 5.213 4.556 -0.000 0.000 0.355 116 H C -1.200 174.172 175.328 0.072 0.000 1.263 116 H CA -0.556 55.497 56.048 0.009 0.000 1.129 116 H CB 1.213 30.961 29.762 -0.023 0.000 1.861 116 H HN 0.263 nan 8.280 nan 0.000 0.546 117 A N 2.295 125.194 122.820 0.132 0.000 3.197 117 A HA 0.191 4.511 4.320 -0.000 0.000 0.263 117 A C -0.324 177.446 177.584 0.309 0.000 1.524 117 A CA -0.316 51.817 52.037 0.160 0.000 1.176 117 A CB -1.402 17.729 19.000 0.218 0.000 1.096 117 A HN 0.690 nan 8.150 nan 0.000 0.655 118 H N -1.083 118.131 119.070 0.240 0.000 2.495 118 H HA 0.430 4.986 4.556 -0.000 0.000 0.350 118 H C 1.563 176.832 175.328 -0.098 0.000 1.202 118 H CA -0.379 55.850 56.048 0.302 0.000 1.322 118 H CB 1.575 31.687 29.762 0.583 0.000 1.544 118 H HN 0.395 nan 8.280 nan 0.000 0.565 119 A N 1.057 123.942 122.820 0.109 0.000 2.024 119 A HA -0.199 4.121 4.320 -0.000 0.000 0.220 119 A C 1.600 179.165 177.584 -0.031 0.000 1.164 119 A CA 1.838 53.816 52.037 -0.098 0.000 0.643 119 A CB -0.361 18.758 19.000 0.198 0.000 0.806 119 A HN 0.867 nan 8.150 nan 0.000 0.451 120 D N -2.015 118.405 120.400 0.032 0.000 2.349 120 D HA -0.070 4.570 4.640 -0.000 0.000 0.224 120 D C 1.017 176.900 176.300 -0.695 0.000 1.029 120 D CA 0.824 54.729 54.000 -0.159 0.000 0.879 120 D CB -0.441 40.386 40.800 0.045 0.000 0.906 120 D HN 0.671 nan 8.370 nan 0.000 0.528 121 H N -0.313 118.705 119.070 -0.086 0.000 3.067 121 H HA 0.416 4.972 4.556 -0.000 0.000 0.241 121 H C 1.173 176.402 175.328 -0.166 0.000 0.961 121 H CA 0.588 56.540 56.048 -0.159 0.000 1.123 121 H CB 0.531 30.131 29.762 -0.271 0.000 1.448 121 H HN 0.236 nan 8.280 nan 0.000 0.457 122 A N 1.247 123.955 122.820 -0.186 0.000 2.430 122 A HA 0.335 4.655 4.320 -0.000 0.000 0.243 122 A C 2.299 179.668 177.584 -0.358 0.000 1.254 122 A CA 0.631 52.524 52.037 -0.240 0.000 0.914 122 A CB -0.437 18.422 19.000 -0.236 0.000 0.998 122 A HN 0.329 nan 8.150 nan 0.000 0.515 123 G N 2.054 110.639 108.800 -0.358 0.000 2.574 123 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.220 123 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.220 123 G C -0.187 174.708 174.900 -0.008 0.000 1.173 123 G CA 1.633 46.612 45.100 -0.202 0.000 0.772 123 G HN 0.534 nan 8.290 nan 0.000 0.585 124 P HA 0.225 nan 4.420 nan 0.000 0.262 124 P C 1.543 178.862 177.300 0.030 0.000 1.304 124 P CA -0.096 63.023 63.100 0.031 0.000 0.859 124 P CB 0.581 32.292 31.700 0.018 0.000 1.310 125 V N 1.154 121.087 119.914 0.032 0.000 2.343 125 V HA -0.254 3.866 4.120 -0.000 0.000 0.247 125 V C 2.785 178.906 176.094 0.046 0.000 1.051 125 V CA 2.416 64.735 62.300 0.031 0.000 1.036 125 V CB -1.510 30.338 31.823 0.042 0.000 0.654 125 V HN 0.146 nan 8.190 nan 0.000 0.451 126 A N -0.329 122.540 122.820 0.083 0.000 1.883 126 A HA -0.313 4.007 4.320 -0.000 0.000 0.217 126 A C 2.305 179.914 177.584 0.041 0.000 1.186 126 A CA 2.241 54.318 52.037 0.067 0.000 0.624 126 A CB -0.554 18.496 19.000 0.084 0.000 0.822 126 A HN 0.651 nan 8.150 nan 0.000 0.444 127 E N -0.252 119.974 120.200 0.043 0.000 2.072 127 E HA -0.133 4.217 4.350 -0.000 0.000 0.191 127 E C 1.949 178.555 176.600 0.010 0.000 0.985 127 E CA 0.925 57.341 56.400 0.027 0.000 0.801 127 E CB -0.219 29.500 29.700 0.032 0.000 0.750 127 E HN 0.619 nan 8.360 nan 0.000 0.452 128 L N 0.712 121.937 121.223 0.004 0.000 2.042 128 L HA -0.207 4.133 4.340 -0.000 0.000 0.210 128 L C 2.644 179.503 176.870 -0.018 0.000 1.076 128 L CA 1.366 56.197 54.840 -0.015 0.000 0.749 128 L CB -0.327 41.716 42.059 -0.026 0.000 0.893 128 L HN 0.088 nan 8.230 nan 0.000 0.432 129 K N -0.255 120.140 120.400 -0.009 0.000 2.097 129 K HA -0.137 4.183 4.320 -0.000 0.000 0.205 129 K C 2.240 178.834 176.600 -0.010 0.000 1.050 129 K CA 1.112 57.392 56.287 -0.012 0.000 0.938 129 K CB -0.069 32.429 32.500 -0.002 0.000 0.718 129 K HN 0.304 nan 8.250 nan 0.000 0.442 130 R N 0.308 120.807 120.500 -0.003 0.000 2.115 130 R HA -0.043 4.297 4.340 -0.000 0.000 0.230 130 R C 1.942 178.237 176.300 -0.009 0.000 1.111 130 R CA 1.026 57.124 56.100 -0.003 0.000 0.976 130 R CB -0.007 30.295 30.300 0.003 0.000 0.870 130 R HN 0.115 nan 8.270 nan 0.000 0.445 131 R N 0.047 120.540 120.500 -0.012 0.000 2.334 131 R HA 0.056 4.396 4.340 -0.000 0.000 0.212 131 R C 0.487 176.772 176.300 -0.026 0.000 0.897 131 R CA 0.563 56.653 56.100 -0.017 0.000 1.056 131 R CB 0.827 31.117 30.300 -0.016 0.000 1.046 131 R HN 0.199 nan 8.270 nan 0.000 0.513 132 T N -5.400 109.136 114.554 -0.030 0.000 2.804 132 T HA 0.366 4.716 4.350 -0.000 0.000 0.290 132 T C 0.941 175.618 174.700 -0.038 0.000 1.099 132 T CA -0.604 61.473 62.100 -0.039 0.000 1.011 132 T CB 1.778 70.615 68.868 -0.051 0.000 1.291 132 T HN -0.027 nan 8.240 nan 0.000 0.523 133 G N -0.269 108.505 108.800 -0.044 0.000 3.026 133 G HA2 0.448 4.408 3.960 -0.000 0.000 0.208 133 G HA3 0.448 4.408 3.960 -0.000 0.000 0.208 133 G C 0.597 175.468 174.900 -0.049 0.000 1.169 133 G CA 0.077 45.152 45.100 -0.042 0.000 0.788 133 G HN 1.149 nan 8.290 nan 0.000 0.533 134 A N 0.400 123.186 122.820 -0.056 0.000 2.388 134 A HA 0.618 4.938 4.320 -0.000 0.000 0.257 134 A C 0.294 177.842 177.584 -0.060 0.000 1.095 134 A CA -0.156 51.839 52.037 -0.071 0.000 0.791 134 A CB 0.637 19.587 19.000 -0.083 0.000 1.029 134 A HN 0.283 nan 8.150 nan 0.000 0.489 135 K N 1.044 121.402 120.400 -0.069 0.000 2.208 135 K HA 0.584 4.904 4.320 -0.000 0.000 0.247 135 K C -1.222 175.336 176.600 -0.071 0.000 0.953 135 K CA -0.727 55.526 56.287 -0.056 0.000 0.837 135 K CB 2.215 34.686 32.500 -0.048 0.000 1.131 135 K HN 0.407 nan 8.250 nan 0.000 0.431 136 V N 1.817 121.703 119.914 -0.047 0.000 2.427 136 V HA 0.460 4.580 4.120 -0.000 0.000 0.286 136 V C -0.383 175.695 176.094 -0.026 0.000 1.034 136 V CA -0.682 61.591 62.300 -0.045 0.000 0.893 136 V CB 1.306 33.122 31.823 -0.012 0.000 0.982 136 V HN 0.890 nan 8.190 nan 0.000 0.452 137 A N 4.195 126.993 122.820 -0.036 0.000 2.318 137 A HA 0.992 5.311 4.320 -0.000 0.000 0.324 137 A C -0.170 177.482 177.584 0.112 0.000 1.170 137 A CA -0.062 51.994 52.037 0.031 0.000 0.810 137 A CB 1.414 20.423 19.000 0.014 0.000 1.198 137 A HN 1.484 nan 8.150 nan 0.000 0.484 138 A N 2.410 125.319 122.820 0.147 0.000 2.610 138 A HA 0.690 5.010 4.320 -0.000 0.000 0.291 138 A C -0.509 177.150 177.584 0.125 0.000 1.086 138 A CA -0.685 51.456 52.037 0.173 0.000 0.677 138 A CB 0.749 19.816 19.000 0.112 0.000 1.278 138 A HN 1.326 nan 8.150 nan 0.000 0.414 139 N N 0.633 119.363 118.700 0.051 0.000 2.354 139 N HA 0.424 5.164 4.740 -0.000 0.000 0.246 139 N C 1.135 176.628 175.510 -0.029 0.000 1.285 139 N CA 0.239 53.277 53.050 -0.020 0.000 0.925 139 N CB 0.483 38.744 38.487 -0.378 0.000 1.174 139 N HN 0.976 nan 8.380 nan 0.000 0.478 140 A N 0.063 122.878 122.820 -0.009 0.000 1.908 140 A HA -0.205 4.114 4.320 -0.000 0.000 0.218 140 A C 1.897 179.455 177.584 -0.043 0.000 1.181 140 A CA 1.366 53.398 52.037 -0.009 0.000 0.627 140 A CB -0.698 18.308 19.000 0.009 0.000 0.818 140 A HN 0.764 nan 8.150 nan 0.000 0.445 141 E N 0.056 120.199 120.200 -0.095 0.000 2.051 141 E HA -0.112 4.238 4.350 -0.000 0.000 0.192 141 E C 2.405 178.964 176.600 -0.069 0.000 0.991 141 E CA 1.419 57.758 56.400 -0.102 0.000 0.799 141 E CB -0.479 29.127 29.700 -0.158 0.000 0.748 141 E HN 0.570 nan 8.360 nan 0.000 0.449 142 S N 0.946 116.602 115.700 -0.074 0.000 2.368 142 S HA -0.128 4.342 4.470 -0.000 0.000 0.225 142 S C 2.099 176.718 174.600 0.031 0.000 1.030 142 S CA 1.029 59.224 58.200 -0.007 0.000 0.999 142 S CB -0.188 63.013 63.200 0.001 0.000 0.844 142 S HN 0.396 nan 8.310 nan 0.000 0.459 143 A N 1.080 123.911 122.820 0.020 0.000 1.908 143 A HA -0.086 4.234 4.320 -0.000 0.000 0.218 143 A C 2.332 179.931 177.584 0.025 0.000 1.181 143 A CA 1.702 53.758 52.037 0.031 0.000 0.627 143 A CB -0.918 18.097 19.000 0.025 0.000 0.818 143 A HN 0.357 nan 8.150 nan 0.000 0.445 144 V N -0.598 119.319 119.914 0.006 0.000 2.427 144 V HA -0.178 3.941 4.120 -0.000 0.000 0.248 144 V C 2.456 178.553 176.094 0.006 0.000 1.051 144 V CA 1.812 64.110 62.300 -0.003 0.000 1.048 144 V CB -0.596 31.214 31.823 -0.021 0.000 0.666 144 V HN 0.573 nan 8.190 nan 0.000 0.456 145 L N -0.384 120.853 121.223 0.022 0.000 2.109 145 L HA -0.054 4.286 4.340 -0.000 0.000 0.207 145 L C 2.125 179.046 176.870 0.086 0.000 1.086 145 L CA 1.703 56.574 54.840 0.052 0.000 0.760 145 L CB -0.602 41.505 42.059 0.080 0.000 0.910 145 L HN 0.280 nan 8.230 nan 0.000 0.437 146 L N -0.053 121.244 121.223 0.123 0.000 2.046 146 L HA -0.072 4.268 4.340 -0.000 0.000 0.208 146 L C 2.454 179.361 176.870 0.061 0.000 1.077 146 L CA 2.000 56.947 54.840 0.178 0.000 0.747 146 L CB -0.902 41.259 42.059 0.170 0.000 0.896 146 L HN 0.258 nan 8.230 nan 0.000 0.432 147 A N -0.379 122.459 122.820 0.030 0.000 2.070 147 A HA -0.152 4.168 4.320 -0.000 0.000 0.220 147 A C 2.124 179.686 177.584 -0.037 0.000 1.159 147 A CA 1.396 53.433 52.037 0.000 0.000 0.656 147 A CB -0.554 18.448 19.000 0.004 0.000 0.800 147 A HN 0.582 nan 8.150 nan 0.000 0.453 148 R N -0.931 119.535 120.500 -0.055 0.000 2.334 148 R HA 0.233 4.573 4.340 -0.000 0.000 0.220 148 R C 1.092 177.281 176.300 -0.185 0.000 0.917 148 R CA 0.408 56.455 56.100 -0.087 0.000 1.073 148 R CB -0.235 30.028 30.300 -0.061 0.000 1.056 148 R HN 0.544 nan 8.270 nan 0.000 0.506 149 G N 1.446 110.055 108.800 -0.318 0.000 2.321 149 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.287 149 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.287 149 G C 0.888 175.235 174.900 -0.921 0.000 1.018 149 G CA 0.594 45.215 45.100 -0.798 0.000 0.855 149 G HN 0.603 nan 8.290 nan 0.000 0.507 150 G N -1.773 106.783 108.800 -0.407 0.000 2.168 150 G HA2 0.014 3.974 3.960 -0.000 0.000 0.263 150 G HA3 0.014 3.974 3.960 -0.000 0.000 0.263 150 G C 0.948 175.865 174.900 0.028 0.000 0.977 150 G CA 1.432 46.541 45.100 0.016 0.000 0.659 150 G HN 2.441 nan 8.290 nan 0.000 0.533 151 S N -0.377 115.287 115.700 -0.059 0.000 2.593 151 S HA 0.423 4.893 4.470 -0.000 0.000 0.269 151 S C 0.576 175.174 174.600 -0.004 0.000 1.334 151 S CA 0.928 59.114 58.200 -0.022 0.000 1.015 151 S CB 1.410 64.582 63.200 -0.047 0.000 0.912 151 S HN 1.495 nan 8.310 nan 0.000 0.541 152 D N -0.090 120.310 120.400 0.000 0.000 2.708 152 D HA -0.214 4.426 4.640 -0.000 0.000 0.236 152 D C -0.540 175.745 176.300 -0.025 0.000 1.146 152 D CA 1.223 55.214 54.000 -0.015 0.000 0.662 152 D CB -1.767 39.016 40.800 -0.029 0.000 1.059 152 D HN 0.838 nan 8.370 nan 0.000 0.428 153 D N -0.783 119.622 120.400 0.008 0.000 2.414 153 D HA 0.089 4.729 4.640 -0.000 0.000 0.242 153 D C 1.888 178.101 176.300 -0.145 0.000 1.129 153 D CA -0.256 53.733 54.000 -0.017 0.000 0.885 153 D CB 0.534 41.377 40.800 0.072 0.000 1.198 153 D HN 0.233 nan 8.370 nan 0.000 0.437 154 L N 2.540 123.598 121.223 -0.275 0.000 2.127 154 L HA -0.177 4.163 4.340 -0.000 0.000 0.211 154 L C 1.529 177.995 176.870 -0.674 0.000 1.089 154 L CA 0.978 55.529 54.840 -0.482 0.000 0.757 154 L CB -0.480 41.206 42.059 -0.622 0.000 0.899 154 L HN 0.636 nan 8.230 nan 0.000 0.434 155 H N -2.534 116.313 119.070 -0.371 0.000 2.594 155 H HA 0.125 4.681 4.556 -0.000 0.000 0.274 155 H C 1.645 176.926 175.328 -0.079 0.000 0.982 155 H CA 0.423 56.251 56.048 -0.366 0.000 1.228 155 H CB 0.375 29.637 29.762 -0.834 0.000 1.447 155 H HN 0.196 nan 8.280 nan 0.000 0.485 156 F N 1.303 121.298 119.950 0.075 0.000 2.749 156 F HA 0.339 4.866 4.527 -0.000 0.000 0.300 156 F C 1.686 177.494 175.800 0.014 0.000 1.103 156 F CA 0.325 58.354 58.000 0.048 0.000 1.342 156 F CB -0.318 38.681 39.000 -0.002 0.000 1.098 156 F HN 0.166 nan 8.300 nan 0.000 0.586 161 G N 0.397 109.228 108.800 0.053 0.000 2.422 161 G HA2 0.040 4.000 3.960 -0.000 0.000 0.218 161 G HA3 0.040 4.000 3.960 -0.000 0.000 0.218 161 G C 0.795 175.655 174.900 -0.066 0.000 1.140 161 G CA 0.526 45.630 45.100 0.007 0.000 0.775 161 G HN 0.313 nan 8.290 nan 0.000 0.545 162 I N 2.021 122.533 120.570 -0.097 0.000 2.563 162 I HA 0.255 4.425 4.170 -0.000 0.000 0.276 162 I C -0.270 175.836 176.117 -0.019 0.000 1.074 162 I CA -0.481 60.654 61.300 -0.274 0.000 1.124 162 I CB 1.519 39.127 38.000 -0.654 0.000 1.225 162 I HN 0.042 nan 8.210 nan 0.000 0.482 163 T N 1.285 115.869 114.554 0.049 0.000 2.910 163 T HA 0.836 5.185 4.350 -0.000 0.000 0.287 163 T C -0.695 174.134 174.700 0.214 0.000 1.050 163 T CA -0.644 61.503 62.100 0.078 0.000 1.011 163 T CB 2.422 71.282 68.868 -0.013 0.000 1.195 163 T HN 0.440 nan 8.240 nan 0.000 0.540 164 Y N -3.342 116.999 120.300 0.068 0.000 2.750 164 Y HA 0.702 5.251 4.550 -0.000 0.000 0.335 164 Y C -3.394 172.543 175.900 0.062 0.000 1.252 164 Y CA -2.863 55.283 58.100 0.077 0.000 1.064 164 Y CB -0.272 38.245 38.460 0.096 0.000 1.321 164 Y HN 0.474 nan 8.280 nan 0.000 0.451 165 P HA 0.176 nan 4.420 nan 0.000 0.267 165 P C -2.438 174.890 177.300 0.046 0.000 1.209 165 P CA -0.452 62.696 63.100 0.080 0.000 0.763 165 P CB 0.330 32.102 31.700 0.119 0.000 0.816 169 N N 0.661 119.382 118.700 0.035 0.000 2.430 169 N HA 0.619 5.359 4.740 -0.000 0.000 0.292 169 N C 0.035 175.561 175.510 0.027 0.000 1.051 169 N CA 0.289 53.355 53.050 0.027 0.000 0.917 169 N CB 1.908 40.405 38.487 0.016 0.000 1.164 169 N HN 1.030 nan 8.380 nan 0.000 0.484 170 A N 0.960 123.798 122.820 0.029 0.000 2.388 170 A HA 0.185 4.505 4.320 -0.000 0.000 0.257 170 A C 0.610 178.205 177.584 0.018 0.000 1.095 170 A CA -0.198 51.855 52.037 0.027 0.000 0.791 170 A CB 0.339 19.361 19.000 0.037 0.000 1.029 170 A HN 0.641 nan 8.150 nan 0.000 0.489 171 D N 0.107 120.514 120.400 0.011 0.000 2.327 171 D HA 0.070 4.710 4.640 -0.000 0.000 0.205 171 D C 0.605 176.913 176.300 0.013 0.000 0.989 171 D CA 0.781 54.785 54.000 0.006 0.000 0.873 171 D CB 0.427 41.223 40.800 -0.006 0.000 0.955 171 D HN 0.598 nan 8.370 nan 0.000 0.515 172 R N 0.826 121.339 120.500 0.023 0.000 2.548 172 R HA 0.286 4.626 4.340 -0.000 0.000 0.280 172 R C -1.628 174.708 176.300 0.059 0.000 1.061 172 R CA -0.528 55.593 56.100 0.036 0.000 0.915 172 R CB 1.625 31.944 30.300 0.032 0.000 1.210 172 R HN -0.244 nan 8.270 nan 0.000 0.442 173 I N 5.840 126.448 120.570 0.064 0.000 2.353 173 I HA 0.262 4.432 4.170 -0.000 0.000 0.293 173 I C 0.344 176.529 176.117 0.113 0.000 0.992 173 I CA -0.607 60.743 61.300 0.084 0.000 1.268 173 I CB 1.389 39.428 38.000 0.065 0.000 1.387 173 I HN 0.463 nan 8.210 nan 0.000 0.478 174 V N 5.033 125.046 119.914 0.165 0.000 2.667 174 V HA 0.644 4.764 4.120 -0.000 0.000 0.308 174 V C -0.055 176.193 176.094 0.256 0.000 1.048 174 V CA -0.859 61.562 62.300 0.201 0.000 0.928 174 V CB 2.294 34.287 31.823 0.282 0.000 1.004 174 V HN 0.555 nan 8.190 nan 0.000 0.444 175 M N 1.972 121.652 119.600 0.133 0.000 2.573 175 M HA 0.463 4.943 4.480 -0.000 0.000 0.309 175 M C -0.268 175.812 176.300 -0.368 0.000 1.202 175 M CA -0.431 54.870 55.300 0.002 0.000 0.975 175 M CB 1.157 33.725 32.600 -0.053 0.000 1.600 175 M HN 0.950 nan 8.290 nan 0.000 0.479 176 D N 0.568 120.349 120.400 -1.032 0.000 2.487 176 D HA 0.287 4.927 4.640 -0.000 0.000 0.243 176 D C 1.154 177.100 176.300 -0.589 0.000 1.154 176 D CA 1.853 55.035 54.000 -1.362 0.000 0.876 176 D CB 0.484 40.480 40.800 -1.340 0.000 1.161 176 D HN 0.814 nan 8.370 nan 0.000 0.478 177 G N 3.203 111.709 108.800 -0.491 0.000 2.179 177 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.260 177 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.260 177 G C 0.437 175.218 174.900 -0.197 0.000 0.977 177 G CA 0.476 45.375 45.100 -0.335 0.000 0.641 177 G HN 0.645 nan 8.290 nan 0.000 0.533 178 E N 0.383 120.494 120.200 -0.148 0.000 2.373 178 E HA 0.460 4.810 4.350 -0.000 0.000 0.267 178 E C 0.833 177.473 176.600 0.066 0.000 1.032 178 E CA -0.039 56.347 56.400 -0.023 0.000 0.889 178 E CB 1.019 30.733 29.700 0.024 0.000 0.984 178 E HN 0.889 nan 8.360 nan 0.000 0.425 179 V N 2.567 122.541 119.914 0.099 0.000 2.630 179 V HA 0.620 4.739 4.120 -0.000 0.000 0.305 179 V C -0.332 175.877 176.094 0.192 0.000 1.046 179 V CA -0.677 61.728 62.300 0.175 0.000 0.934 179 V CB 1.293 33.190 31.823 0.124 0.000 1.003 179 V HN 0.586 nan 8.190 nan 0.000 0.451 180 I N 3.096 123.822 120.570 0.260 0.000 2.436 180 I HA 0.480 4.650 4.170 -0.000 0.000 0.289 180 I C -0.196 176.058 176.117 0.228 0.000 1.010 180 I CA -0.299 61.114 61.300 0.189 0.000 1.098 180 I CB 2.333 40.408 38.000 0.124 0.000 1.266 180 I HN 0.688 nan 8.210 nan 0.000 0.434 181 T N 5.647 120.286 114.554 0.142 0.000 2.770 181 T HA 0.529 4.879 4.350 -0.000 0.000 0.283 181 T C -0.374 174.382 174.700 0.094 0.000 0.988 181 T CA -0.466 61.706 62.100 0.119 0.000 0.957 181 T CB 1.581 70.487 68.868 0.064 0.000 0.930 181 T HN 0.206 nan 8.240 nan 0.000 0.443 182 V N 2.453 122.439 119.914 0.120 0.000 2.443 182 V HA 0.626 4.746 4.120 -0.000 0.000 0.293 182 V C 0.975 177.083 176.094 0.023 0.000 1.021 182 V CA -0.662 61.676 62.300 0.063 0.000 0.848 182 V CB 1.186 33.048 31.823 0.064 0.000 0.998 182 V HN 1.162 nan 8.190 nan 0.000 0.424 183 G N 3.527 112.321 108.800 -0.009 0.000 2.341 183 G HA2 0.024 3.984 3.960 -0.000 0.000 0.292 183 G HA3 0.024 3.984 3.960 -0.000 0.000 0.292 183 G C 1.202 176.071 174.900 -0.052 0.000 1.021 183 G CA 0.780 45.857 45.100 -0.037 0.000 0.905 183 G HN 2.396 nan 8.290 nan 0.000 0.508 184 G N -1.777 107.005 108.800 -0.030 0.000 2.155 184 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.257 184 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.257 184 G C 0.322 175.186 174.900 -0.060 0.000 0.983 184 G CA 0.453 45.533 45.100 -0.033 0.000 0.676 184 G HN 1.189 nan 8.290 nan 0.000 0.528 185 I N 1.261 121.772 120.570 -0.098 0.000 2.325 185 I HA 0.371 4.541 4.170 -0.000 0.000 0.291 185 I C 0.640 176.600 176.117 -0.262 0.000 1.019 185 I CA -0.984 60.188 61.300 -0.214 0.000 1.302 185 I CB 1.256 39.063 38.000 -0.321 0.000 1.401 185 I HN -0.123 nan 8.210 nan 0.000 0.485 186 V N 7.723 127.505 119.914 -0.219 0.000 2.350 186 V HA 0.325 4.445 4.120 -0.000 0.000 0.276 186 V C -0.211 175.805 176.094 -0.129 0.000 1.028 186 V CA -0.474 61.777 62.300 -0.081 0.000 0.860 186 V CB 0.675 32.508 31.823 0.018 0.000 0.990 186 V HN 0.328 nan 8.190 nan 0.000 0.453 187 F N 2.408 122.460 119.950 0.170 0.000 2.415 187 F HA 0.538 5.065 4.527 -0.000 0.000 0.348 187 F C 0.828 176.883 175.800 0.425 0.000 1.119 187 F CA -0.292 57.889 58.000 0.301 0.000 1.069 187 F CB 1.673 40.708 39.000 0.058 0.000 1.124 187 F HN 0.327 nan 8.300 nan 0.000 0.472 188 T N 2.822 117.754 114.554 0.629 0.000 2.797 188 T HA 0.661 5.011 4.350 -0.000 0.000 0.279 188 T C -0.299 174.517 174.700 0.194 0.000 0.991 188 T CA -0.650 61.647 62.100 0.328 0.000 0.979 188 T CB 1.419 70.368 68.868 0.136 0.000 0.943 188 T HN 0.676 nan 8.240 nan 0.000 0.444 189 A N 3.358 126.047 122.820 -0.219 0.000 2.328 189 A HA 0.529 4.849 4.320 -0.000 0.000 0.284 189 A C -0.276 176.996 177.584 -0.520 0.000 1.160 189 A CA -0.565 51.069 52.037 -0.670 0.000 0.818 189 A CB 0.191 18.802 19.000 -0.647 0.000 1.087 189 A HN 0.956 nan 8.150 nan 0.000 0.504 190 H N 3.354 122.305 119.070 -0.198 0.000 2.792 190 H HA 0.298 4.854 4.556 -0.000 0.000 0.298 190 H C -0.782 174.580 175.328 0.056 0.000 1.042 190 H CA -0.541 55.462 56.048 -0.076 0.000 1.300 190 H CB 0.555 30.293 29.762 -0.040 0.000 1.431 190 H HN 0.532 nan 8.280 nan 0.000 0.496 194 A N 0.597 123.347 122.820 -0.116 0.000 2.561 194 A HA 0.670 4.990 4.320 -0.000 0.000 0.234 194 A C 1.132 178.546 177.584 -0.282 0.000 1.055 194 A CA 1.466 53.430 52.037 -0.122 0.000 0.756 194 A CB -0.136 18.862 19.000 -0.004 0.000 0.986 194 A HN 1.485 nan 8.150 nan 0.000 0.505 195 G N 0.310 108.940 108.800 -0.283 0.000 4.259 195 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.131 195 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.131 195 G C 0.975 175.708 174.900 -0.278 0.000 2.033 195 G CA 0.848 45.490 45.100 -0.763 0.000 0.934 195 G HN 0.988 nan 8.290 nan 0.000 0.285 196 H N 1.882 120.746 119.070 -0.344 0.000 2.353 196 H HA 0.129 4.685 4.556 -0.000 0.000 0.298 196 H C 1.461 176.860 175.328 0.118 0.000 1.103 196 H CA 2.909 59.005 56.048 0.080 0.000 1.293 196 H CB 0.026 29.718 29.762 -0.117 0.000 1.372 196 H HN 0.657 nan 8.280 nan 0.000 0.501 197 T N -4.783 109.737 114.554 -0.058 0.000 2.906 197 T HA 0.287 4.637 4.350 -0.000 0.000 0.295 197 T C -2.107 172.582 174.700 -0.018 0.000 1.075 197 T CA -1.883 60.182 62.100 -0.057 0.000 1.005 197 T CB 2.119 70.900 68.868 -0.146 0.000 1.136 197 T HN -0.194 nan 8.240 nan 0.000 0.498 198 P HA 0.037 nan 4.420 nan 0.000 0.216 198 P C 1.446 178.651 177.300 -0.157 0.000 1.150 198 P CA 1.266 64.287 63.100 -0.132 0.000 0.843 198 P CB -0.216 31.325 31.700 -0.265 0.000 0.787 199 G N -1.633 107.067 108.800 -0.166 0.000 3.141 199 G HA2 0.009 3.969 3.960 -0.000 0.000 0.218 199 G HA3 0.009 3.969 3.960 -0.000 0.000 0.218 199 G C 0.254 175.015 174.900 -0.232 0.000 1.170 199 G CA -0.036 44.918 45.100 -0.245 0.000 0.769 199 G HN 0.144 nan 8.290 nan 0.000 0.546 200 S N 0.763 116.372 115.700 -0.152 0.000 2.563 200 S HA 0.307 4.777 4.470 -0.000 0.000 0.294 200 S C 0.211 174.719 174.600 -0.154 0.000 1.279 200 S CA 0.494 58.630 58.200 -0.106 0.000 1.069 200 S CB 0.696 63.824 63.200 -0.121 0.000 0.828 200 S HN 0.242 nan 8.310 nan 0.000 0.497 201 T N 2.550 117.037 114.554 -0.111 0.000 2.916 201 T HA 0.617 4.967 4.350 -0.000 0.000 0.298 201 T C -0.380 174.244 174.700 -0.126 0.000 1.031 201 T CA -0.527 61.472 62.100 -0.169 0.000 0.993 201 T CB 1.661 70.347 68.868 -0.304 0.000 1.045 201 T HN 0.677 nan 8.240 nan 0.000 0.454 202 A N 2.372 125.142 122.820 -0.084 0.000 2.306 202 A HA 0.746 5.066 4.320 -0.000 0.000 0.314 202 A C -1.360 176.260 177.584 0.060 0.000 1.164 202 A CA -0.671 51.379 52.037 0.022 0.000 0.822 202 A CB 0.544 19.569 19.000 0.042 0.000 1.130 202 A HN 0.866 nan 8.150 nan 0.000 0.496 203 W N 0.972 122.513 121.300 0.402 0.000 2.587 203 W HA 0.536 5.196 4.660 -0.000 0.000 0.324 203 W C 0.156 177.076 176.519 0.668 0.000 1.040 203 W CA -0.162 57.522 57.345 0.564 0.000 1.222 203 W CB 2.429 32.240 29.460 0.584 0.000 1.381 203 W HN 0.816 nan 8.180 nan 0.000 0.483 204 T N 0.143 115.229 114.554 0.887 0.000 2.887 204 T HA 0.833 5.182 4.350 -0.000 0.000 0.288 204 T C -1.069 174.048 174.700 0.696 0.000 1.021 204 T CA -0.690 61.765 62.100 0.591 0.000 1.000 204 T CB 1.426 70.499 68.868 0.341 0.000 1.034 204 T HN 0.603 nan 8.240 nan 0.000 0.467 205 W N -0.335 121.038 121.300 0.121 0.000 3.005 205 W HA 0.658 5.318 4.660 -0.000 0.000 0.343 205 W C -1.808 174.684 176.519 -0.046 0.000 1.243 205 W CA -1.151 56.151 57.345 -0.073 0.000 1.186 205 W CB 0.622 29.839 29.460 -0.405 0.000 1.453 205 W HN 0.630 nan 8.180 nan 0.000 0.575 206 T N 2.385 116.989 114.554 0.085 0.000 2.791 206 T HA 0.258 4.608 4.350 -0.000 0.000 0.288 206 T C -1.078 173.677 174.700 0.092 0.000 0.999 206 T CA -0.192 61.913 62.100 0.009 0.000 0.952 206 T CB 1.214 70.094 68.868 0.020 0.000 0.938 206 T HN 0.468 nan 8.240 nan 0.000 0.444 207 D N 1.462 121.901 120.400 0.064 0.000 2.624 207 D HA 0.660 5.300 4.640 -0.000 0.000 0.257 207 D C -0.062 176.280 176.300 0.071 0.000 1.167 207 D CA -0.203 53.889 54.000 0.153 0.000 1.086 207 D CB 1.856 42.765 40.800 0.182 0.000 1.210 207 D HN 0.580 nan 8.370 nan 0.000 0.631 208 T N -1.989 112.595 114.554 0.050 0.000 2.896 208 T HA 0.778 5.128 4.350 -0.000 0.000 0.297 208 T C -0.668 174.005 174.700 -0.046 0.000 1.108 208 T CA -0.944 61.155 62.100 -0.001 0.000 1.004 208 T CB 2.340 71.214 68.868 0.010 0.000 1.159 208 T HN 0.459 nan 8.240 nan 0.000 0.499 209 R N 0.951 121.425 120.500 -0.044 0.000 2.561 209 R HA 0.426 4.766 4.340 -0.000 0.000 0.266 209 R C -0.900 175.376 176.300 -0.041 0.000 1.091 209 R CA -0.469 55.597 56.100 -0.057 0.000 0.927 209 R CB 0.782 31.048 30.300 -0.057 0.000 1.240 209 R HN 0.770 nan 8.270 nan 0.000 0.449 210 N N 2.497 121.172 118.700 -0.042 0.000 2.716 210 N HA -0.224 4.516 4.740 -0.000 0.000 0.250 210 N C 0.593 176.090 175.510 -0.022 0.000 1.033 210 N CA 1.920 54.952 53.050 -0.030 0.000 0.727 210 N CB -1.076 37.395 38.487 -0.028 0.000 0.950 210 N HN 1.083 nan 8.380 nan 0.000 0.541 211 G N -2.096 106.692 108.800 -0.021 0.000 2.205 211 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.261 211 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.261 211 G C 0.015 174.911 174.900 -0.008 0.000 0.980 211 G CA 0.950 46.043 45.100 -0.012 0.000 0.632 211 G HN 0.466 nan 8.290 nan 0.000 0.533 212 K N 0.663 121.055 120.400 -0.012 0.000 2.328 212 K HA 0.513 4.833 4.320 -0.000 0.000 0.246 212 K C -2.702 173.894 176.600 -0.008 0.000 0.955 212 K CA -2.010 54.272 56.287 -0.008 0.000 0.817 212 K CB 2.503 34.996 32.500 -0.012 0.000 1.208 212 K HN -0.009 nan 8.250 nan 0.000 0.432 213 P HA 0.045 nan 4.420 nan 0.000 0.266 213 P C -0.530 176.758 177.300 -0.018 0.000 1.195 213 P CA -0.194 62.904 63.100 -0.004 0.000 0.768 213 P CB 0.462 32.161 31.700 -0.001 0.000 0.838 214 V N 5.247 125.143 119.914 -0.029 0.000 2.380 214 V HA 0.270 4.390 4.120 -0.000 0.000 0.286 214 V C 0.660 176.696 176.094 -0.096 0.000 1.015 214 V CA -0.629 61.638 62.300 -0.055 0.000 0.834 214 V CB 1.111 32.900 31.823 -0.057 0.000 1.009 214 V HN 0.413 nan 8.190 nan 0.000 0.428 215 R N 5.009 125.453 120.500 -0.092 0.000 2.309 215 R HA 0.459 4.799 4.340 -0.000 0.000 0.331 215 R C -0.491 175.686 176.300 -0.204 0.000 1.116 215 R CA -0.019 56.006 56.100 -0.125 0.000 0.970 215 R CB 0.402 30.663 30.300 -0.066 0.000 1.024 215 R HN 0.601 nan 8.270 nan 0.000 0.472 216 I N 2.179 122.503 120.570 -0.409 0.000 2.365 216 I HA 0.265 4.434 4.170 -0.000 0.000 0.291 216 I C 0.327 176.133 176.117 -0.519 0.000 1.004 216 I CA -0.339 60.612 61.300 -0.583 0.000 1.311 216 I CB 1.578 38.914 38.000 -1.106 0.000 1.401 216 I HN 0.552 nan 8.210 nan 0.000 0.491 217 A N 6.532 129.194 122.820 -0.265 0.000 2.310 217 A HA 0.380 4.700 4.320 -0.000 0.000 0.304 217 A C -1.154 176.471 177.584 0.069 0.000 1.231 217 A CA -0.371 51.623 52.037 -0.072 0.000 0.799 217 A CB 0.409 19.388 19.000 -0.035 0.000 1.162 217 A HN 0.590 nan 8.150 nan 0.000 0.486 218 Y N 3.252 123.598 120.300 0.077 0.000 2.676 218 Y HA 0.536 5.086 4.550 -0.000 0.000 0.338 218 Y C 0.294 176.313 175.900 0.198 0.000 1.057 218 Y CA -1.309 56.903 58.100 0.186 0.000 1.314 218 Y CB 0.232 38.961 38.460 0.450 0.000 1.164 218 Y HN 0.781 nan 8.280 nan 0.000 0.509 219 A N 4.787 127.600 122.820 -0.012 0.000 2.301 219 A HA 0.365 4.685 4.320 -0.000 0.000 0.298 219 A C -0.180 177.328 177.584 -0.126 0.000 1.185 219 A CA -0.674 51.358 52.037 -0.007 0.000 0.830 219 A CB 0.271 19.366 19.000 0.159 0.000 1.112 219 A HN 0.713 nan 8.150 nan 0.000 0.508 220 D N 1.299 121.642 120.400 -0.095 0.000 2.371 220 D HA 0.274 4.914 4.640 -0.000 0.000 0.242 220 D C 0.402 176.710 176.300 0.013 0.000 1.218 220 D CA 0.293 54.226 54.000 -0.111 0.000 0.945 220 D CB 0.690 41.451 40.800 -0.064 0.000 1.137 220 D HN 0.423 nan 8.370 nan 0.000 0.464 221 S N 0.141 115.804 115.700 -0.062 0.000 2.558 221 S HA 0.193 4.663 4.470 -0.000 0.000 0.288 221 S C 0.224 174.808 174.600 -0.027 0.000 1.318 221 S CA -0.196 57.965 58.200 -0.064 0.000 1.056 221 S CB 0.227 63.161 63.200 -0.444 0.000 0.853 221 S HN 0.275 nan 8.310 nan 0.000 0.505 226 A N 1.387 124.161 122.820 -0.076 0.000 3.410 226 A HA 0.651 4.971 4.320 -0.000 0.000 0.276 226 A C -2.976 174.140 177.584 -0.780 0.000 0.995 226 A CA -1.294 50.314 52.037 -0.715 0.000 0.934 226 A CB 0.298 19.075 19.000 -0.373 0.000 1.191 226 A HN 0.556 nan 8.150 nan 0.000 0.511 227 P HA 0.284 nan 4.420 nan 0.000 0.274 227 P C 1.015 178.370 177.300 0.092 0.000 1.291 227 P CA 1.519 64.566 63.100 -0.089 0.000 0.815 227 P CB 0.620 32.396 31.700 0.126 0.000 0.897 228 G N 2.744 111.594 108.800 0.084 0.000 2.155 228 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.257 228 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.257 228 G C -0.087 174.975 174.900 0.271 0.000 0.983 228 G CA -0.232 44.974 45.100 0.177 0.000 0.676 228 G HN 0.393 nan 8.290 nan 0.000 0.528 229 Y N 0.497 120.770 120.300 -0.044 0.000 2.411 229 Y HA 0.396 4.946 4.550 -0.000 0.000 0.333 229 Y C 1.035 176.905 175.900 -0.050 0.000 1.186 229 Y CA -1.279 56.740 58.100 -0.136 0.000 1.381 229 Y CB 0.625 38.839 38.460 -0.411 0.000 1.273 229 Y HN 0.345 nan 8.280 nan 0.000 0.546 230 Q N 3.528 123.437 119.800 0.182 0.000 2.296 230 Q HA 0.165 4.504 4.340 -0.000 0.000 0.263 230 Q C 0.034 176.085 176.000 0.086 0.000 1.026 230 Q CA -0.022 55.841 55.803 0.099 0.000 0.912 230 Q CB 0.374 29.166 28.738 0.090 0.000 1.198 230 Q HN 0.874 nan 8.270 nan 0.000 0.407 231 L N 2.638 123.861 121.223 -0.001 0.000 2.168 231 L HA 0.021 4.361 4.340 -0.000 0.000 0.203 231 L C 0.584 177.447 176.870 -0.013 0.000 1.078 231 L CA 0.678 55.494 54.840 -0.039 0.000 0.780 231 L CB 0.024 41.953 42.059 -0.217 0.000 0.939 231 L HN 0.617 nan 8.230 nan 0.000 0.451 232 Q N 0.059 119.845 119.800 -0.023 0.000 2.257 232 Q HA 0.403 4.743 4.340 -0.000 0.000 0.255 232 Q C 0.588 176.589 176.000 0.001 0.000 0.920 232 Q CA 0.131 55.929 55.803 -0.009 0.000 0.927 232 Q CB 1.490 30.216 28.738 -0.020 0.000 1.229 232 Q HN 0.332 nan 8.270 nan 0.000 0.433 233 G N 2.639 111.440 108.800 0.001 0.000 2.249 233 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.273 233 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.273 233 G C -0.167 174.734 174.900 0.002 0.000 1.036 233 G CA 0.063 45.161 45.100 -0.003 0.000 0.824 233 G HN 0.612 nan 8.290 nan 0.000 0.504 234 N N 0.643 119.353 118.700 0.016 0.000 2.411 234 N HA 0.273 5.012 4.740 -0.000 0.000 0.259 234 N C -0.338 175.180 175.510 0.014 0.000 1.103 234 N CA -1.704 51.363 53.050 0.029 0.000 0.954 234 N CB 1.448 39.977 38.487 0.071 0.000 1.085 234 N HN 0.109 nan 8.380 nan 0.000 0.485 235 P HA -0.065 nan 4.420 nan 0.000 0.220 235 P C 0.811 178.095 177.300 -0.026 0.000 1.148 235 P CA 0.873 63.961 63.100 -0.019 0.000 0.803 235 P CB 0.507 32.194 31.700 -0.022 0.000 0.782 236 R N -2.054 118.426 120.500 -0.034 0.000 2.275 236 R HA 0.055 4.395 4.340 -0.000 0.000 0.199 236 R C 0.235 176.521 176.300 -0.023 0.000 0.989 236 R CA 0.447 56.506 56.100 -0.069 0.000 1.016 236 R CB -0.397 29.818 30.300 -0.141 0.000 0.918 236 R HN 0.247 nan 8.270 nan 0.000 0.473 237 Y N 0.135 120.375 120.300 -0.101 0.000 2.542 237 Y HA 0.318 4.868 4.550 -0.000 0.000 0.316 237 Y C -2.259 173.615 175.900 -0.044 0.000 1.107 237 Y CA -3.439 54.627 58.100 -0.056 0.000 1.233 237 Y CB 1.248 39.691 38.460 -0.028 0.000 1.111 237 Y HN -0.120 nan 8.280 nan 0.000 0.613 238 P HA -0.120 nan 4.420 nan 0.000 0.216 238 P C 0.736 177.925 177.300 -0.184 0.000 1.150 238 P CA 1.790 64.822 63.100 -0.112 0.000 0.837 238 P CB 0.256 31.782 31.700 -0.290 0.000 0.786 239 H N -1.551 117.654 119.070 0.226 0.000 2.568 239 H HA 0.196 4.752 4.556 -0.000 0.000 0.302 239 H C 1.651 177.019 175.328 0.067 0.000 1.065 239 H CA -0.243 55.898 56.048 0.154 0.000 1.140 239 H CB -0.546 29.310 29.762 0.156 0.000 1.474 239 H HN 0.130 nan 8.280 nan 0.000 0.545 240 L N 0.235 121.397 121.223 -0.101 0.000 1.990 240 L HA -0.202 4.138 4.340 -0.000 0.000 0.213 240 L C 1.932 178.781 176.870 -0.036 0.000 1.072 240 L CA 1.530 56.040 54.840 -0.551 0.000 0.755 240 L CB -0.218 41.530 42.059 -0.519 0.000 0.889 240 L HN 0.176 nan 8.230 nan 0.000 0.432 241 I N -0.262 120.358 120.570 0.084 0.000 2.179 241 I HA -0.318 3.852 4.170 -0.000 0.000 0.242 241 I C 2.434 178.596 176.117 0.076 0.000 1.088 241 I CA 1.675 63.084 61.300 0.182 0.000 1.357 241 I CB -0.393 37.729 38.000 0.203 0.000 1.051 241 I HN 0.335 nan 8.210 nan 0.000 0.409 242 E N 0.621 120.870 120.200 0.081 0.000 2.118 242 E HA -0.245 4.105 4.350 -0.000 0.000 0.195 242 E C 1.700 178.281 176.600 -0.031 0.000 0.992 242 E CA 1.422 57.845 56.400 0.037 0.000 0.804 242 E CB -0.061 29.679 29.700 0.068 0.000 0.741 242 E HN 0.441 nan 8.360 nan 0.000 0.458 243 D N -0.284 120.109 120.400 -0.011 0.000 2.097 243 D HA -0.135 4.505 4.640 -0.000 0.000 0.197 243 D C 1.651 177.790 176.300 -0.268 0.000 0.984 243 D CA 0.970 54.927 54.000 -0.071 0.000 0.826 243 D CB -0.328 40.495 40.800 0.038 0.000 0.973 243 D HN 0.193 nan 8.370 nan 0.000 0.460 244 Y N 1.297 121.316 120.300 -0.468 0.000 2.128 244 Y HA -0.168 4.382 4.550 -0.000 0.000 0.284 244 Y C 2.551 177.667 175.900 -1.307 0.000 1.154 244 Y CA 1.407 58.937 58.100 -0.950 0.000 1.149 244 Y CB -0.023 37.679 38.460 -1.264 0.000 0.976 244 Y HN -0.087 nan 8.280 nan 0.000 0.505 245 R N -0.372 119.759 120.500 -0.614 0.000 2.081 245 R HA -0.195 4.145 4.340 -0.000 0.000 0.235 245 R C 2.359 178.510 176.300 -0.248 0.000 1.131 245 R CA 1.563 57.455 56.100 -0.346 0.000 0.960 245 R CB -0.430 29.835 30.300 -0.058 0.000 0.856 245 R HN 0.324 nan 8.270 nan 0.000 0.436 246 R N 0.532 120.901 120.500 -0.217 0.000 2.075 246 R HA -0.068 4.272 4.340 -0.000 0.000 0.232 246 R C 2.199 178.398 176.300 -0.168 0.000 1.126 246 R CA 1.685 57.704 56.100 -0.136 0.000 0.963 246 R CB 0.007 30.248 30.300 -0.098 0.000 0.858 246 R HN 0.072 nan 8.270 nan 0.000 0.435 247 S N 0.303 115.818 115.700 -0.308 0.000 2.382 247 S HA -0.100 4.370 4.470 -0.000 0.000 0.228 247 S C 1.480 175.968 174.600 -0.186 0.000 1.027 247 S CA 1.111 59.142 58.200 -0.281 0.000 0.991 247 S CB -0.278 62.681 63.200 -0.402 0.000 0.823 247 S HN 0.235 nan 8.310 nan 0.000 0.469 248 F N 2.121 121.993 119.950 -0.130 0.000 2.126 248 F HA -0.083 4.444 4.527 -0.000 0.000 0.299 248 F C 2.616 178.363 175.800 -0.089 0.000 1.096 248 F CA 0.341 58.263 58.000 -0.130 0.000 1.255 248 F CB -1.427 37.496 39.000 -0.128 0.000 0.997 248 F HN 0.197 nan 8.300 nan 0.000 0.479 249 A N -0.574 122.302 122.820 0.093 0.000 1.930 249 A HA -0.146 4.174 4.320 -0.000 0.000 0.217 249 A C 2.288 179.883 177.584 0.019 0.000 1.175 249 A CA 2.129 54.194 52.037 0.046 0.000 0.627 249 A CB -1.306 17.709 19.000 0.025 0.000 0.815 249 A HN 0.359 nan 8.150 nan 0.000 0.443 250 T N -0.351 114.202 114.554 -0.001 0.000 2.708 250 T HA -0.120 4.230 4.350 -0.000 0.000 0.266 250 T C 1.894 176.586 174.700 -0.013 0.000 1.037 250 T CA 1.692 63.789 62.100 -0.004 0.000 1.146 250 T CB -0.375 68.489 68.868 -0.007 0.000 0.865 250 T HN 0.150 nan 8.240 nan 0.000 0.435 251 V N 1.476 121.391 119.914 0.002 0.000 2.358 251 V HA -0.141 3.979 4.120 -0.000 0.000 0.246 251 V C 2.584 178.692 176.094 0.024 0.000 1.047 251 V CA 1.716 64.027 62.300 0.018 0.000 1.035 251 V CB -0.617 31.235 31.823 0.048 0.000 0.658 251 V HN 0.378 nan 8.190 nan 0.000 0.452 252 R N 0.573 121.089 120.500 0.027 0.000 2.117 252 R HA -0.172 4.168 4.340 -0.000 0.000 0.243 252 R C 1.883 178.189 176.300 0.009 0.000 1.143 252 R CA 1.851 57.965 56.100 0.022 0.000 0.968 252 R CB -0.294 30.019 30.300 0.022 0.000 0.863 252 R HN 0.496 nan 8.270 nan 0.000 0.444 253 A N 0.549 123.368 122.820 -0.002 0.000 2.275 253 A HA 0.242 4.562 4.320 -0.000 0.000 0.212 253 A C 0.642 178.206 177.584 -0.033 0.000 1.201 253 A CA -0.324 51.708 52.037 -0.009 0.000 0.843 253 A CB 0.057 19.058 19.000 0.000 0.000 0.873 253 A HN 0.186 nan 8.150 nan 0.000 0.492 254 L N 1.514 122.697 121.223 -0.067 0.000 2.461 254 L HA 0.194 4.534 4.340 -0.000 0.000 0.272 254 L C -1.899 174.926 176.870 -0.074 0.000 1.197 254 L CA -1.603 53.153 54.840 -0.140 0.000 0.836 254 L CB 0.164 42.109 42.059 -0.191 0.000 1.105 254 L HN 0.139 nan 8.230 nan 0.000 0.477 255 P HA -0.004 nan 4.420 nan 0.000 0.271 255 P C -0.606 176.666 177.300 -0.046 0.000 1.233 255 P CA -0.156 62.926 63.100 -0.030 0.000 0.764 255 P CB 0.698 32.399 31.700 0.002 0.000 0.825 256 c N 4.373 122.951 118.600 -0.037 0.000 3.173 256 c HA 0.119 4.689 4.570 -0.000 0.000 0.209 256 c C 1.213 175.288 174.090 -0.025 0.000 1.229 256 c CA -0.443 55.866 56.329 -0.035 0.000 1.109 256 c CB -0.919 41.582 42.510 -0.014 0.000 1.833 256 c HN 0.517 nan 8.230 nan 0.000 0.626 257 D N 0.783 121.160 120.400 -0.038 0.000 2.144 257 D HA -0.000 4.640 4.640 -0.000 0.000 0.199 257 D C 0.694 176.986 176.300 -0.014 0.000 0.984 257 D CA 1.510 55.493 54.000 -0.028 0.000 0.834 257 D CB 0.437 41.214 40.800 -0.038 0.000 0.955 257 D HN 0.420 nan 8.370 nan 0.000 0.465 258 V N 1.407 121.312 119.914 -0.016 0.000 2.569 258 V HA 0.206 4.326 4.120 -0.000 0.000 0.301 258 V C -0.719 175.409 176.094 0.056 0.000 1.044 258 V CA -1.008 61.321 62.300 0.048 0.000 0.874 258 V CB 2.533 34.395 31.823 0.066 0.000 1.002 258 V HN -0.079 nan 8.190 nan 0.000 0.424 259 L N 6.796 128.100 121.223 0.136 0.000 2.289 259 L HA 0.736 5.076 4.340 -0.000 0.000 0.285 259 L C -0.890 176.111 176.870 0.219 0.000 1.049 259 L CA 0.351 55.265 54.840 0.124 0.000 0.804 259 L CB 1.015 43.128 42.059 0.089 0.000 1.195 259 L HN 0.567 nan 8.230 nan 0.000 0.428 260 L N 4.075 125.356 121.223 0.097 0.000 2.354 260 L HA 0.799 5.139 4.340 -0.000 0.000 0.269 260 L C -0.205 176.744 176.870 0.132 0.000 1.005 260 L CA -0.489 54.359 54.840 0.013 0.000 0.819 260 L CB 2.412 44.423 42.059 -0.079 0.000 1.311 260 L HN 0.776 nan 8.230 nan 0.000 0.423 261 T N -2.252 112.333 114.554 0.051 0.000 2.906 261 T HA 0.462 4.811 4.350 -0.000 0.000 0.295 261 T C -2.469 172.290 174.700 0.098 0.000 1.061 261 T CA -1.971 60.110 62.100 -0.031 0.000 1.000 261 T CB 2.215 70.952 68.868 -0.219 0.000 1.103 261 T HN 0.189 nan 8.240 nan 0.000 0.486 262 P HA -0.081 nan 4.420 nan 0.000 0.215 262 P C 0.255 177.464 177.300 -0.151 0.000 1.153 262 P CA 1.111 64.171 63.100 -0.067 0.000 0.853 262 P CB -0.031 31.367 31.700 -0.503 0.000 0.788 263 H N -0.873 118.190 119.070 -0.012 0.000 2.640 263 H HA 0.130 4.686 4.556 -0.000 0.000 0.297 263 H C -1.399 173.868 175.328 -0.102 0.000 1.073 263 H CA -1.778 54.217 56.048 -0.089 0.000 1.305 263 H CB 0.963 30.678 29.762 -0.077 0.000 1.404 263 H HN 0.132 nan 8.280 nan 0.000 0.459 264 P HA -0.121 nan 4.420 nan 0.000 0.220 264 P C 1.626 178.887 177.300 -0.064 0.000 1.148 264 P CA 0.989 63.967 63.100 -0.204 0.000 0.803 264 P CB 0.105 31.369 31.700 -0.725 0.000 0.782 265 G N 0.777 109.562 108.800 -0.025 0.000 2.450 265 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.220 265 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.220 265 G C 1.783 176.708 174.900 0.042 0.000 1.130 265 G CA 0.896 46.009 45.100 0.022 0.000 0.760 265 G HN 0.373 nan 8.290 nan 0.000 0.557 266 A N 0.861 123.710 122.820 0.047 0.000 2.019 266 A HA 0.070 4.390 4.320 -0.000 0.000 0.219 266 A C 2.432 179.993 177.584 -0.038 0.000 1.164 266 A CA 2.182 54.254 52.037 0.059 0.000 0.644 266 A CB -0.296 18.762 19.000 0.098 0.000 0.805 266 A HN 0.781 nan 8.150 nan 0.000 0.449 267 S N -1.861 113.790 115.700 -0.081 0.000 2.593 267 S HA 0.198 4.668 4.470 -0.000 0.000 0.236 267 S C 0.298 174.934 174.600 0.060 0.000 0.991 267 S CA 0.177 58.344 58.200 -0.056 0.000 0.963 267 S CB -0.207 62.965 63.200 -0.047 0.000 0.865 267 S HN 0.447 nan 8.310 nan 0.000 0.488 268 N N 0.162 118.886 118.700 0.039 0.000 2.747 268 N HA -0.130 4.610 4.740 -0.000 0.000 0.249 268 N C -1.083 174.397 175.510 -0.050 0.000 1.107 268 N CA 0.925 53.971 53.050 -0.007 0.000 0.707 268 N CB -2.180 36.282 38.487 -0.041 0.000 1.054 268 N HN 0.680 nan 8.380 nan 0.000 0.555 269 W N 0.656 121.872 121.300 -0.142 0.000 2.251 269 W HA 0.363 5.023 4.660 -0.000 0.000 0.329 269 W C 0.741 177.125 176.519 -0.224 0.000 1.234 269 W CA 0.131 57.367 57.345 -0.181 0.000 1.228 269 W CB 0.632 29.920 29.460 -0.286 0.000 1.135 269 W HN -0.030 nan 8.180 nan 0.000 0.576 270 D N 1.941 122.394 120.400 0.087 0.000 2.375 270 D HA 0.089 4.729 4.640 -0.000 0.000 0.259 270 D C 0.276 176.707 176.300 0.218 0.000 1.235 270 D CA -0.525 53.514 54.000 0.064 0.000 0.924 270 D CB 0.192 41.016 40.800 0.040 0.000 1.143 270 D HN 0.217 nan 8.370 nan 0.000 0.529 271 Y N 1.639 122.069 120.300 0.217 0.000 2.384 271 Y HA -0.036 4.514 4.550 -0.000 0.000 0.289 271 Y C 2.303 178.286 175.900 0.139 0.000 1.152 271 Y CA 1.038 59.255 58.100 0.195 0.000 1.258 271 Y CB -0.633 37.907 38.460 0.133 0.000 0.979 271 Y HN 0.525 nan 8.280 nan 0.000 0.549 272 A N -0.636 122.338 122.820 0.257 0.000 2.208 272 A HA 0.304 4.624 4.320 -0.000 0.000 0.209 272 A C 2.126 179.787 177.584 0.129 0.000 1.161 272 A CA 0.805 52.943 52.037 0.168 0.000 0.782 272 A CB -0.653 18.424 19.000 0.128 0.000 0.816 272 A HN 0.250 nan 8.150 nan 0.000 0.477 273 A N -1.176 121.724 122.820 0.133 0.000 2.337 273 A HA 0.471 4.791 4.320 -0.000 0.000 0.227 273 A C 1.700 179.334 177.584 0.083 0.000 1.259 273 A CA 1.089 53.178 52.037 0.086 0.000 0.870 273 A CB -1.096 17.938 19.000 0.056 0.000 0.927 273 A HN 1.718 nan 8.150 nan 0.000 0.497 274 G N 0.070 108.938 108.800 0.113 0.000 2.602 274 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.310 274 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.310 274 G C 1.526 176.473 174.900 0.079 0.000 1.183 274 G CA 1.227 46.384 45.100 0.095 0.000 0.979 274 G HN 1.499 nan 8.290 nan 0.000 0.545 275 A N -0.164 122.683 122.820 0.046 0.000 2.121 275 A HA 0.270 4.590 4.320 -0.000 0.000 0.218 275 A C 1.767 179.350 177.584 -0.002 0.000 1.154 275 A CA 2.120 54.170 52.037 0.022 0.000 0.679 275 A CB -0.169 18.838 19.000 0.011 0.000 0.795 275 A HN 0.534 nan 8.150 nan 0.000 0.458 290 G N 0.094 108.491 108.800 -0.672 0.000 3.233 290 G HA2 0.450 4.410 3.960 -0.000 0.000 0.234 290 G HA3 0.450 4.410 3.960 -0.000 0.000 0.234 290 G C 1.213 175.612 174.900 -0.835 0.000 1.137 290 G CA 1.299 45.420 45.100 -1.633 0.000 0.763 290 G HN 1.032 nan 8.290 nan 0.000 0.549 291 A N 1.674 124.220 122.820 -0.456 0.000 1.883 291 A HA -0.033 4.286 4.320 -0.000 0.000 0.217 291 A C 2.079 179.502 177.584 -0.268 0.000 1.186 291 A CA 1.411 53.281 52.037 -0.279 0.000 0.624 291 A CB -0.198 18.696 19.000 -0.175 0.000 0.822 291 A HN 0.337 nan 8.150 nan 0.000 0.444 292 K N 0.018 120.247 120.400 -0.284 0.000 2.458 292 K HA 0.385 4.705 4.320 -0.000 0.000 0.194 292 K C 0.503 176.965 176.600 -0.231 0.000 1.024 292 K CA 0.175 56.338 56.287 -0.207 0.000 1.108 292 K CB -0.062 32.349 32.500 -0.149 0.000 0.846 292 K HN 0.432 nan 8.250 nan 0.000 0.518 293 A N 1.714 124.308 122.820 -0.377 0.000 2.540 293 A HA 0.089 4.409 4.320 -0.000 0.000 0.239 293 A C 0.294 177.804 177.584 -0.123 0.000 1.061 293 A CA -0.148 51.692 52.037 -0.328 0.000 0.758 293 A CB -0.017 18.684 19.000 -0.498 0.000 0.991 293 A HN 0.261 nan 8.150 nan 0.000 0.502 294 L N 1.874 123.074 121.223 -0.038 0.000 2.467 294 L HA 0.221 4.561 4.340 -0.000 0.000 0.270 294 L C 1.501 178.391 176.870 0.033 0.000 1.205 294 L CA -0.212 54.635 54.840 0.012 0.000 0.828 294 L CB 0.290 42.385 42.059 0.061 0.000 1.101 294 L HN 0.934 nan 8.230 nan 0.000 0.479 295 T N -2.548 112.029 114.554 0.038 0.000 2.813 295 T HA 0.044 4.394 4.350 -0.000 0.000 0.297 295 T C 1.225 175.983 174.700 0.097 0.000 1.036 295 T CA -0.879 61.250 62.100 0.049 0.000 1.044 295 T CB 0.883 69.770 68.868 0.031 0.000 0.993 295 T HN 0.660 nan 8.240 nan 0.000 0.535 296 c N 1.017 119.673 118.600 0.094 0.000 2.413 296 c HA -0.044 4.526 4.570 -0.000 0.000 0.276 296 c C 2.876 177.041 174.090 0.126 0.000 1.248 296 c CA 0.674 57.089 56.329 0.143 0.000 1.742 296 c CB -1.227 41.334 42.510 0.084 0.000 2.017 296 c HN 1.000 nan 8.230 nan 0.000 0.481 297 K N 1.007 121.447 120.400 0.068 0.000 2.063 297 K HA -0.129 4.191 4.320 -0.000 0.000 0.208 297 K C 2.194 178.816 176.600 0.037 0.000 1.048 297 K CA 1.714 58.024 56.287 0.039 0.000 0.928 297 K CB -0.282 32.230 32.500 0.020 0.000 0.713 297 K HN 0.510 nan 8.250 nan 0.000 0.442 298 A N 0.300 123.156 122.820 0.060 0.000 1.970 298 A HA -0.146 4.174 4.320 -0.000 0.000 0.216 298 A C 2.008 179.650 177.584 0.096 0.000 1.170 298 A CA 0.899 52.968 52.037 0.054 0.000 0.645 298 A CB -0.576 18.453 19.000 0.049 0.000 0.816 298 A HN 0.395 nan 8.150 nan 0.000 0.447 299 Y N 0.985 121.286 120.300 0.001 0.000 2.145 299 Y HA -0.082 4.468 4.550 -0.000 0.000 0.286 299 Y C 2.570 178.466 175.900 -0.006 0.000 1.145 299 Y CA 1.051 59.157 58.100 0.010 0.000 1.148 299 Y CB -0.813 37.667 38.460 0.033 0.000 0.981 299 Y HN 0.287 nan 8.280 nan 0.000 0.507 300 A N -0.131 122.602 122.820 -0.145 0.000 1.902 300 A HA -0.216 4.104 4.320 -0.000 0.000 0.217 300 A C 2.018 179.431 177.584 -0.284 0.000 1.181 300 A CA 2.006 53.899 52.037 -0.240 0.000 0.623 300 A CB -1.189 17.773 19.000 -0.065 0.000 0.818 300 A HN 0.588 nan 8.150 nan 0.000 0.443 301 D N -0.415 119.886 120.400 -0.165 0.000 2.097 301 D HA -0.044 4.596 4.640 -0.000 0.000 0.195 301 D C 2.053 178.237 176.300 -0.194 0.000 0.989 301 D CA 1.688 55.588 54.000 -0.166 0.000 0.827 301 D CB -0.187 40.565 40.800 -0.080 0.000 0.966 301 D HN 0.341 nan 8.370 nan 0.000 0.456 302 A N 0.420 123.162 122.820 -0.131 0.000 1.908 302 A HA -0.016 4.304 4.320 -0.000 0.000 0.218 302 A C 2.362 179.848 177.584 -0.162 0.000 1.181 302 A CA 2.231 54.211 52.037 -0.095 0.000 0.627 302 A CB -1.109 17.892 19.000 0.002 0.000 0.818 302 A HN 0.348 nan 8.150 nan 0.000 0.445 303 A N -0.566 122.088 122.820 -0.277 0.000 1.930 303 A HA -0.137 4.183 4.320 -0.000 0.000 0.217 303 A C 2.012 179.278 177.584 -0.530 0.000 1.175 303 A CA 1.777 53.629 52.037 -0.308 0.000 0.627 303 A CB -0.459 18.328 19.000 -0.355 0.000 0.815 303 A HN 0.677 nan 8.150 nan 0.000 0.443 304 E N -0.671 118.970 120.200 -0.931 0.000 2.072 304 E HA -0.203 4.147 4.350 -0.000 0.000 0.191 304 E C 2.118 178.514 176.600 -0.340 0.000 0.985 304 E CA 1.081 56.826 56.400 -1.091 0.000 0.801 304 E CB -0.098 29.025 29.700 -0.961 0.000 0.750 304 E HN 0.538 nan 8.360 nan 0.000 0.452 305 Q N 0.748 120.406 119.800 -0.237 0.000 2.096 305 Q HA -0.177 4.163 4.340 -0.000 0.000 0.204 305 Q C 2.091 178.055 176.000 -0.060 0.000 0.982 305 Q CA 1.333 57.071 55.803 -0.108 0.000 0.850 305 Q CB -0.230 28.455 28.738 -0.088 0.000 0.901 305 Q HN 0.295 nan 8.270 nan 0.000 0.422 306 K N -0.226 120.139 120.400 -0.058 0.000 2.057 306 K HA -0.126 4.194 4.320 -0.000 0.000 0.207 306 K C 2.031 178.637 176.600 0.010 0.000 1.049 306 K CA 1.027 57.303 56.287 -0.018 0.000 0.931 306 K CB -0.303 32.198 32.500 0.002 0.000 0.714 306 K HN 0.094 nan 8.250 nan 0.000 0.440 307 F N 2.742 122.626 119.950 -0.111 0.000 2.102 307 F HA -0.227 4.300 4.527 -0.000 0.000 0.298 307 F C 1.721 177.483 175.800 -0.063 0.000 1.105 307 F CA 1.614 59.571 58.000 -0.072 0.000 1.239 307 F CB -0.072 38.963 39.000 0.058 0.000 0.991 307 F HN 0.020 nan 8.300 nan 0.000 0.474 308 D N 0.078 120.549 120.400 0.117 0.000 2.123 308 D HA -0.151 4.489 4.640 -0.000 0.000 0.196 308 D C 2.464 178.725 176.300 -0.065 0.000 0.992 308 D CA 1.492 55.509 54.000 0.028 0.000 0.833 308 D CB -1.097 39.730 40.800 0.045 0.000 0.954 308 D HN 0.450 nan 8.370 nan 0.000 0.455 309 G N 0.382 109.144 108.800 -0.064 0.000 2.418 309 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.217 309 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.217 309 G C 1.495 176.327 174.900 -0.114 0.000 1.158 309 G CA 0.719 45.775 45.100 -0.072 0.000 0.771 309 G HN 0.306 nan 8.290 nan 0.000 0.545 310 Q N -0.422 119.273 119.800 -0.174 0.000 2.119 310 Q HA 0.064 4.404 4.340 -0.000 0.000 0.201 310 Q C 2.568 178.409 176.000 -0.265 0.000 0.972 310 Q CA 0.653 56.321 55.803 -0.225 0.000 0.847 310 Q CB -0.170 28.387 28.738 -0.302 0.000 0.903 310 Q HN 0.497 nan 8.270 nan 0.000 0.433 311 L N -0.005 121.012 121.223 -0.343 0.000 2.017 311 L HA -0.185 4.155 4.340 -0.000 0.000 0.208 311 L C 2.530 179.311 176.870 -0.147 0.000 1.073 311 L CA 1.127 55.799 54.840 -0.279 0.000 0.745 311 L CB -0.550 41.356 42.059 -0.256 0.000 0.894 311 L HN 0.296 nan 8.230 nan 0.000 0.432 312 A N -0.163 122.590 122.820 -0.111 0.000 1.902 312 A HA -0.216 4.104 4.320 -0.000 0.000 0.217 312 A C 2.301 179.846 177.584 -0.065 0.000 1.181 312 A CA 1.617 53.612 52.037 -0.069 0.000 0.623 312 A CB -0.329 18.641 19.000 -0.051 0.000 0.818 312 A HN 0.310 nan 8.150 nan 0.000 0.443 313 K N -0.665 119.689 120.400 -0.076 0.000 2.148 313 K HA -0.147 4.173 4.320 -0.000 0.000 0.204 313 K C 2.097 178.661 176.600 -0.060 0.000 1.050 313 K CA 1.374 57.624 56.287 -0.061 0.000 0.942 313 K CB -0.066 32.397 32.500 -0.063 0.000 0.724 313 K HN 0.727 nan 8.250 nan 0.000 0.446 314 E N 0.401 120.552 120.200 -0.081 0.000 2.046 314 E HA -0.139 4.211 4.350 -0.000 0.000 0.190 314 E C 1.610 178.180 176.600 -0.049 0.000 0.982 314 E CA 1.353 57.712 56.400 -0.068 0.000 0.800 314 E CB 0.131 29.774 29.700 -0.096 0.000 0.756 314 E HN 0.100 nan 8.360 nan 0.000 0.449 315 T N 0.595 115.117 114.554 -0.053 0.000 2.699 315 T HA -0.189 4.161 4.350 -0.000 0.000 0.268 315 T C 1.769 176.453 174.700 -0.027 0.000 1.036 315 T CA 1.441 63.520 62.100 -0.036 0.000 1.147 315 T CB -0.282 68.566 68.868 -0.035 0.000 0.862 315 T HN 0.348 nan 8.240 nan 0.000 0.446 316 A N 0.980 123.782 122.820 -0.030 0.000 1.968 316 A HA 0.385 4.705 4.320 -0.000 0.000 0.217 316 A C 1.576 179.149 177.584 -0.018 0.000 1.169 316 A CA 1.028 53.052 52.037 -0.022 0.000 0.638 316 A CB -0.818 18.168 19.000 -0.023 0.000 0.812 316 A HN 0.517 nan 8.150 nan 0.000 0.446 317 G N 0.000 108.787 108.800 -0.021 0.000 5.446 317 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 317 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 317 G CA 0.000 45.091 45.100 -0.015 0.000 0.502 317 G HN 0.000 nan 8.290 nan 0.000 0.925