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 2qin_1_C DATA FIRST_RESID 24 DATA SEQUENCE VPLPQLRAYT VDASWLQPMA PLXQIADHTW QIGTXXXXXX XXEDLTALLV DATA SEQUENCE QTPXDGAVLL DGGMXPQMAS HLLDNMKARG VTPRDLRLIL LSHAHACHAG DATA SEQUENCE PVAELKRRTG AKVAANAESA VLLARGGSDD LHFGXXDGIT YPPXANADRI DATA SEQUENCE VMDGEVITVG GIVFTAHFMX AGHTPGSTAW TWTDTRNGKP VRIAYADSLS DATA SEQUENCE AXPGYQLQGN PRYPHLIEDY RRSFATVRAX LPcDVLLTPH PGASNWDYAA DATA SEQUENCE GARAGXXXXX XAKALTcKAY ADAAEQKFDG QLAKETAG 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 V HA 0.000 nan 4.120 nan 0.000 0.244 24 V C 0.000 176.097 176.094 0.005 0.000 1.182 24 V CA 0.000 62.303 62.300 0.004 0.000 1.235 24 V CB 0.000 31.826 31.823 0.005 0.000 1.184 25 P HA 0.420 nan 4.420 nan 0.000 0.269 25 P C -0.071 177.232 177.300 0.006 0.000 1.217 25 P CA -0.287 62.816 63.100 0.005 0.000 0.783 25 P CB 1.007 32.710 31.700 0.005 0.000 0.898 26 L N 1.984 123.211 121.223 0.006 0.000 2.464 26 L HA 0.233 4.906 4.340 0.555 0.000 0.264 26 L C -1.415 175.460 176.870 0.008 0.000 1.199 26 L CA -1.762 53.082 54.840 0.007 0.000 0.818 26 L CB -0.583 41.480 42.059 0.007 0.000 1.102 26 L HN 0.431 nan 8.230 nan 0.000 0.473 27 P HA 0.056 nan 4.420 nan 0.000 0.272 27 P C -1.084 176.223 177.300 0.011 0.000 1.223 27 P CA -0.464 62.642 63.100 0.011 0.000 0.784 27 P CB 0.523 32.231 31.700 0.014 0.000 0.923 28 Q N 0.984 120.790 119.800 0.011 0.000 2.421 28 Q HA 0.210 4.883 4.340 0.555 0.000 0.255 28 Q C 0.348 176.357 176.000 0.014 0.000 1.013 28 Q CA -0.299 55.511 55.803 0.011 0.000 0.895 28 Q CB 0.458 29.202 28.738 0.010 0.000 1.271 28 Q HN 0.446 nan 8.270 nan 0.000 0.460 29 L N 1.997 123.229 121.223 0.015 0.000 2.485 29 L HA 0.113 4.786 4.340 0.555 0.000 0.275 29 L C 0.835 177.718 176.870 0.022 0.000 1.207 29 L CA 0.457 55.308 54.840 0.019 0.000 0.855 29 L CB 0.155 42.225 42.059 0.019 0.000 1.114 29 L HN 0.272 nan 8.230 nan 0.000 0.485 30 R N 1.754 122.271 120.500 0.028 0.000 2.562 30 R HA 0.638 5.311 4.340 0.555 0.000 0.298 30 R C -0.526 175.803 176.300 0.049 0.000 0.961 30 R CA -0.728 55.391 56.100 0.033 0.000 0.881 30 R CB 1.984 32.303 30.300 0.032 0.000 1.159 30 R HN 0.749 nan 8.270 nan 0.000 0.450 31 A N 2.013 124.864 122.820 0.052 0.000 2.287 31 A HA 0.086 4.739 4.320 0.555 0.000 0.273 31 A C -0.748 176.913 177.584 0.129 0.000 1.091 31 A CA -0.272 51.814 52.037 0.081 0.000 0.817 31 A CB 0.180 19.216 19.000 0.060 0.000 1.069 31 A HN 0.724 nan 8.150 nan 0.000 0.492 32 Y N 2.547 122.846 120.300 -0.002 0.000 2.517 32 Y HA 0.260 5.143 4.550 0.554 0.000 0.341 32 Y C 0.923 176.802 175.900 -0.035 0.000 1.247 32 Y CA -0.201 57.889 58.100 -0.017 0.000 1.774 32 Y CB -0.973 37.494 38.460 0.012 0.000 1.641 32 Y HN 0.626 nan 8.280 nan 0.000 0.457 33 T N 2.493 116.978 114.554 -0.114 0.000 2.889 33 T HA 0.641 5.324 4.350 0.555 0.000 0.291 33 T C 0.049 174.495 174.700 -0.423 0.000 0.995 33 T CA -0.340 61.627 62.100 -0.221 0.000 1.092 33 T CB 1.460 70.251 68.868 -0.128 0.000 0.954 33 T HN 0.442 nan 8.240 nan 0.000 0.506 34 V N -1.334 118.298 119.914 -0.470 0.000 3.167 34 V HA 0.609 5.062 4.120 0.555 0.000 0.310 34 V C -0.886 174.846 176.094 -0.603 0.000 1.207 34 V CA -1.452 60.406 62.300 -0.737 0.000 1.059 34 V CB 1.538 32.828 31.823 -0.887 0.000 1.079 34 V HN 0.766 nan 8.190 nan 0.000 0.446 35 D N 1.036 120.914 120.400 -0.869 0.000 2.488 35 D HA 0.352 5.325 4.640 0.555 0.000 0.238 35 D C 1.251 177.397 176.300 -0.258 0.000 1.138 35 D CA 0.882 54.575 54.000 -0.510 0.000 0.873 35 D CB 1.615 42.119 40.800 -0.493 0.000 1.183 35 D HN 0.960 nan 8.370 nan 0.000 0.458 36 A N 2.404 125.156 122.820 -0.112 0.000 1.948 36 A HA -0.227 4.426 4.320 0.555 0.000 0.220 36 A C 2.091 179.709 177.584 0.057 0.000 1.177 36 A CA 2.169 54.189 52.037 -0.029 0.000 0.636 36 A CB -0.596 18.392 19.000 -0.021 0.000 0.815 36 A HN 0.591 nan 8.150 nan 0.000 0.449 37 S N -1.858 113.913 115.700 0.119 0.000 2.447 37 S HA -0.180 4.623 4.470 0.555 0.000 0.233 37 S C 1.511 176.296 174.600 0.308 0.000 1.006 37 S CA 1.101 59.420 58.200 0.198 0.000 0.957 37 S CB -0.683 62.646 63.200 0.215 0.000 0.773 37 S HN 0.667 nan 8.310 nan 0.000 0.507 38 W N 1.476 122.782 121.300 0.011 0.000 2.465 38 W HA 0.353 5.349 4.660 0.559 0.000 0.268 38 W C 1.519 178.022 176.519 -0.027 0.000 1.242 38 W CA -0.151 57.199 57.345 0.008 0.000 1.248 38 W CB -0.580 28.871 29.460 -0.016 0.000 1.118 38 W HN 0.327 nan 8.180 nan 0.000 0.587 39 L N -0.227 121.101 121.223 0.174 0.000 2.906 39 L HA 0.209 4.882 4.340 0.555 0.000 0.255 39 L C 0.573 177.437 176.870 -0.010 0.000 1.166 39 L CA -0.138 54.733 54.840 0.052 0.000 0.977 39 L CB -0.116 41.956 42.059 0.022 0.000 1.313 39 L HN -0.349 nan 8.230 nan 0.000 0.549 40 Q N 2.404 122.215 119.800 0.019 0.000 2.323 40 Q HA 0.263 4.936 4.340 0.555 0.000 0.257 40 Q C -2.394 173.565 176.000 -0.068 0.000 1.022 40 Q CA -1.838 53.959 55.803 -0.009 0.000 0.919 40 Q CB 0.934 29.696 28.738 0.040 0.000 1.220 40 Q HN -0.061 nan 8.270 nan 0.000 0.427 41 P HA 0.087 nan 4.420 nan 0.000 0.269 41 P C -0.959 176.311 177.300 -0.050 0.000 1.209 41 P CA 0.170 63.074 63.100 -0.327 0.000 0.776 41 P CB 0.558 32.056 31.700 -0.336 0.000 0.876 42 M N 0.522 120.166 119.600 0.074 0.000 2.572 42 M HA 0.823 5.636 4.480 0.555 0.000 0.299 42 M C -0.817 175.590 176.300 0.179 0.000 1.205 42 M CA -1.301 54.076 55.300 0.128 0.000 0.876 42 M CB 2.378 35.041 32.600 0.105 0.000 1.728 42 M HN 0.183 nan 8.290 nan 0.000 0.458 43 A N 1.568 124.458 122.820 0.117 0.000 2.366 43 A HA 0.671 5.324 4.320 0.555 0.000 0.249 43 A C -2.490 175.143 177.584 0.082 0.000 1.084 43 A CA -1.216 50.871 52.037 0.083 0.000 0.794 43 A CB -0.846 18.197 19.000 0.072 0.000 1.034 43 A HN 0.644 nan 8.150 nan 0.000 0.491 44 P HA 0.229 nan 4.420 nan 0.000 0.264 44 P C -0.586 176.914 177.300 0.334 0.000 1.193 44 P CA 0.239 63.430 63.100 0.153 0.000 0.763 44 P CB 0.384 32.085 31.700 0.002 0.000 0.810 48 I N 0.778 121.114 120.570 -0.390 0.000 2.810 48 I HA 0.437 4.940 4.170 0.555 0.000 0.262 48 I C 0.947 176.981 176.117 -0.137 0.000 1.131 48 I CA 1.082 62.298 61.300 -0.140 0.000 1.453 48 I CB -0.255 37.683 38.000 -0.104 0.000 1.161 48 I HN 0.589 nan 8.210 nan 0.000 0.444 49 A N 0.214 122.902 122.820 -0.219 0.000 2.533 49 A HA 0.430 5.083 4.320 0.555 0.000 0.293 49 A C 0.232 177.676 177.584 -0.233 0.000 1.228 49 A CA -0.326 51.618 52.037 -0.156 0.000 0.689 49 A CB 0.405 19.382 19.000 -0.038 0.000 1.303 49 A HN 0.025 nan 8.150 nan 0.000 0.444 50 D N -0.011 120.285 120.400 -0.174 0.000 2.190 50 D HA -0.118 4.855 4.640 0.555 0.000 0.200 50 D C 0.780 176.866 176.300 -0.356 0.000 0.992 50 D CA 1.882 55.709 54.000 -0.289 0.000 0.854 50 D CB 0.009 40.604 40.800 -0.341 0.000 0.936 50 D HN 0.567 nan 8.370 nan 0.000 0.462 51 H N -1.690 117.441 119.070 0.103 0.000 3.058 51 H HA 0.222 5.115 4.556 0.562 0.000 0.266 51 H C 0.002 175.496 175.328 0.278 0.000 1.135 51 H CA 0.181 56.358 56.048 0.215 0.000 1.174 51 H CB 0.851 30.711 29.762 0.164 0.000 1.581 51 H HN -0.082 nan 8.280 nan 0.000 0.553 52 T N 1.466 116.142 114.554 0.203 0.000 2.779 52 T HA 0.294 4.977 4.350 0.555 0.000 0.280 52 T C -0.812 173.846 174.700 -0.070 0.000 0.987 52 T CA -0.482 61.741 62.100 0.206 0.000 0.966 52 T CB 1.149 70.203 68.868 0.309 0.000 0.933 52 T HN 0.119 nan 8.240 nan 0.000 0.442 53 W N 1.786 123.084 121.300 -0.003 0.000 2.883 53 W HA 0.517 5.506 4.660 0.547 0.000 0.335 53 W C -0.272 176.159 176.519 -0.147 0.000 1.083 53 W CA -1.008 56.297 57.345 -0.067 0.000 1.233 53 W CB 1.426 30.847 29.460 -0.065 0.000 1.412 53 W HN 0.416 nan 8.180 nan 0.000 0.490 54 Q N 4.002 123.786 119.800 -0.026 0.000 2.307 54 Q HA 0.363 5.036 4.340 0.555 0.000 0.259 54 Q C -0.045 175.882 176.000 -0.121 0.000 0.998 54 Q CA 0.338 56.002 55.803 -0.231 0.000 0.923 54 Q CB 0.469 28.830 28.738 -0.629 0.000 1.196 54 Q HN 0.622 nan 8.270 nan 0.000 0.416 55 I N 1.015 121.521 120.570 -0.107 0.000 4.147 55 I HA 0.568 5.071 4.170 0.555 0.000 0.329 55 I C 0.698 176.799 176.117 -0.026 0.000 1.424 55 I CA -0.511 60.744 61.300 -0.075 0.000 1.127 55 I CB 0.650 38.582 38.000 -0.113 0.000 1.128 55 I HN 0.529 nan 8.210 nan 0.000 0.417 56 G N 1.829 110.621 108.800 -0.013 0.000 3.022 56 G HA2 0.445 4.738 3.960 0.555 0.000 0.157 56 G HA3 0.445 4.738 3.960 0.555 0.000 0.157 56 G C 0.189 175.192 174.900 0.171 0.000 1.691 56 G CA 0.735 45.891 45.100 0.092 0.000 1.079 56 G HN 0.403 nan 8.290 nan 0.000 0.549 67 D N 0.531 121.034 120.400 0.172 0.000 2.501 67 D HA 0.304 5.277 4.640 0.555 0.000 0.224 67 D C -0.661 175.560 176.300 -0.132 0.000 1.202 67 D CA 0.344 54.375 54.000 0.052 0.000 0.829 67 D CB 0.967 41.842 40.800 0.123 0.000 1.023 67 D HN 0.037 nan 8.370 nan 0.000 0.499 68 L N 0.460 121.675 121.223 -0.013 0.000 2.438 68 L HA 0.310 4.983 4.340 0.555 0.000 0.270 68 L C -0.162 176.751 176.870 0.072 0.000 0.972 68 L CA -0.507 54.277 54.840 -0.093 0.000 0.831 68 L CB 2.520 44.474 42.059 -0.175 0.000 1.273 68 L HN -0.304 nan 8.230 nan 0.000 0.405 69 T N 2.403 117.023 114.554 0.111 0.000 2.851 69 T HA 0.580 5.263 4.350 0.555 0.000 0.298 69 T C -0.014 174.697 174.700 0.018 0.000 0.977 69 T CA -0.298 61.871 62.100 0.116 0.000 1.126 69 T CB 1.161 70.150 68.868 0.201 0.000 0.916 69 T HN 0.629 nan 8.240 nan 0.000 0.529 70 A N 4.113 126.881 122.820 -0.087 0.000 2.446 70 A HA 0.640 5.293 4.320 0.555 0.000 0.282 70 A C -0.741 176.732 177.584 -0.186 0.000 1.102 70 A CA -0.724 51.243 52.037 -0.117 0.000 0.737 70 A CB 0.707 19.668 19.000 -0.065 0.000 1.212 70 A HN 0.801 nan 8.150 nan 0.000 0.434 71 L N 2.605 123.672 121.223 -0.259 0.000 2.282 71 L HA 0.533 5.206 4.340 0.555 0.000 0.288 71 L C -0.591 176.176 176.870 -0.171 0.000 1.033 71 L CA -0.835 53.872 54.840 -0.222 0.000 0.807 71 L CB 1.575 43.465 42.059 -0.281 0.000 1.209 71 L HN 0.661 nan 8.230 nan 0.000 0.423 72 L N 4.897 126.081 121.223 -0.065 0.000 2.280 72 L HA 0.481 5.154 4.340 0.555 0.000 0.287 72 L C -0.569 176.329 176.870 0.047 0.000 1.023 72 L CA -0.173 54.637 54.840 -0.050 0.000 0.819 72 L CB 1.581 43.613 42.059 -0.044 0.000 1.212 72 L HN 0.256 nan 8.230 nan 0.000 0.420 73 V N 5.422 125.314 119.914 -0.037 0.000 2.347 73 V HA 0.411 4.864 4.120 0.555 0.000 0.280 73 V C -0.140 175.988 176.094 0.057 0.000 1.021 73 V CA -0.572 61.758 62.300 0.050 0.000 0.847 73 V CB 1.198 32.998 31.823 -0.039 0.000 0.990 73 V HN 0.720 nan 8.190 nan 0.000 0.444 74 Q N 3.154 123.044 119.800 0.151 0.000 2.303 74 Q HA 0.540 5.213 4.340 0.555 0.000 0.257 74 Q C 0.176 176.204 176.000 0.047 0.000 0.941 74 Q CA -0.315 55.548 55.803 0.101 0.000 0.931 74 Q CB 1.932 30.757 28.738 0.145 0.000 1.215 74 Q HN 0.912 nan 8.270 nan 0.000 0.437 75 T N -0.191 114.348 114.554 -0.025 0.000 2.942 75 T HA 0.663 5.347 4.350 0.555 0.000 0.289 75 T C -2.508 172.158 174.700 -0.056 0.000 1.044 75 T CA -2.366 59.676 62.100 -0.095 0.000 1.023 75 T CB 1.570 70.396 68.868 -0.070 0.000 1.123 75 T HN 0.146 nan 8.240 nan 0.000 0.512 79 G N 0.188 108.966 108.800 -0.036 0.000 2.661 79 G HA2 0.415 4.708 3.960 0.555 0.000 0.685 79 G HA3 0.415 4.708 3.960 0.555 0.000 0.685 79 G C -0.417 174.449 174.900 -0.056 0.000 1.298 79 G CA -0.428 44.644 45.100 -0.048 0.000 0.855 79 G HN 0.648 nan 8.290 nan 0.000 0.560 80 A N -0.991 121.783 122.820 -0.076 0.000 2.306 80 A HA 0.905 5.558 4.320 0.555 0.000 0.330 80 A C 0.032 177.527 177.584 -0.147 0.000 1.146 80 A CA -0.119 51.862 52.037 -0.093 0.000 0.827 80 A CB 1.795 20.737 19.000 -0.097 0.000 1.178 80 A HN 1.940 nan 8.150 nan 0.000 0.490 81 V N 1.790 121.588 119.914 -0.193 0.000 2.540 81 V HA 0.471 4.924 4.120 0.555 0.000 0.302 81 V C -0.856 175.037 176.094 -0.335 0.000 1.035 81 V CA -0.482 61.614 62.300 -0.340 0.000 0.873 81 V CB 1.407 32.886 31.823 -0.573 0.000 0.992 81 V HN 0.796 nan 8.190 nan 0.000 0.428 82 L N 6.030 127.050 121.223 -0.338 0.000 2.305 82 L HA 0.679 5.352 4.340 0.555 0.000 0.284 82 L C -1.005 175.655 176.870 -0.350 0.000 1.013 82 L CA -0.077 54.589 54.840 -0.290 0.000 0.819 82 L CB 1.360 43.297 42.059 -0.203 0.000 1.227 82 L HN 0.545 nan 8.230 nan 0.000 0.417 83 L N 5.483 126.497 121.223 -0.348 0.000 2.276 83 L HA 0.581 5.254 4.340 0.555 0.000 0.286 83 L C -0.647 176.136 176.870 -0.145 0.000 1.024 83 L CA -0.353 54.306 54.840 -0.301 0.000 0.826 83 L CB 0.891 42.730 42.059 -0.366 0.000 1.211 83 L HN 0.620 nan 8.230 nan 0.000 0.422 84 D N 2.271 122.652 120.400 -0.032 0.000 10.847 84 D HA -0.130 4.843 4.640 0.555 0.000 0.350 84 D C 0.657 176.940 176.300 -0.029 0.000 3.129 84 D CA 1.357 55.375 54.000 0.031 0.000 2.659 84 D CB 0.040 40.942 40.800 0.170 0.000 1.194 84 D HN 0.780 nan 8.370 nan 0.000 0.939 85 G N -0.138 108.652 108.800 -0.016 0.000 2.958 85 G HA2 0.576 4.869 3.960 0.555 0.000 0.225 85 G HA3 0.576 4.869 3.960 0.555 0.000 0.225 85 G C 0.877 175.766 174.900 -0.019 0.000 1.036 85 G CA 1.152 46.234 45.100 -0.030 0.000 0.880 85 G HN 1.288 nan 8.290 nan 0.000 0.557 86 G N 0.791 109.574 108.800 -0.028 0.000 2.498 86 G HA2 -0.234 4.059 3.960 0.555 0.000 0.251 86 G HA3 -0.234 4.059 3.960 0.555 0.000 0.251 86 G C 0.375 175.225 174.900 -0.084 0.000 1.170 86 G CA 0.124 45.181 45.100 -0.072 0.000 0.944 86 G HN 0.255 nan 8.290 nan 0.000 0.567 90 Q N 0.441 120.270 119.800 0.049 0.000 2.415 90 Q HA 0.167 4.840 4.340 0.555 0.000 0.206 90 Q C 1.107 177.132 176.000 0.041 0.000 0.946 90 Q CA 0.648 56.475 55.803 0.040 0.000 0.951 90 Q CB -0.079 28.678 28.738 0.032 0.000 1.026 90 Q HN 0.459 nan 8.270 nan 0.000 0.510 91 M N 0.057 119.685 119.600 0.046 0.000 2.495 91 M HA 0.170 4.983 4.480 0.555 0.000 0.237 91 M C 1.837 178.185 176.300 0.080 0.000 1.131 91 M CA 0.441 55.785 55.300 0.072 0.000 1.032 91 M CB 0.160 32.802 32.600 0.071 0.000 1.513 91 M HN 0.331 nan 8.290 nan 0.000 0.488 92 A N 0.162 123.009 122.820 0.045 0.000 1.873 92 A HA -0.177 4.476 4.320 0.555 0.000 0.218 92 A C 2.258 179.851 177.584 0.016 0.000 1.193 92 A CA 2.362 54.412 52.037 0.021 0.000 0.629 92 A CB -0.813 18.196 19.000 0.015 0.000 0.826 92 A HN 0.411 nan 8.150 nan 0.000 0.447 93 S N -1.520 114.199 115.700 0.032 0.000 2.382 93 S HA -0.166 4.637 4.470 0.555 0.000 0.228 93 S C 1.902 176.521 174.600 0.031 0.000 1.027 93 S CA 1.560 59.774 58.200 0.023 0.000 0.991 93 S CB -0.507 62.710 63.200 0.030 0.000 0.823 93 S HN 0.866 nan 8.310 nan 0.000 0.469 94 H N 1.612 120.671 119.070 -0.019 0.000 2.321 94 H HA 0.037 4.926 4.556 0.555 0.000 0.300 94 H C 1.835 177.142 175.328 -0.035 0.000 1.087 94 H CA 1.615 57.649 56.048 -0.022 0.000 1.319 94 H CB -0.470 29.284 29.762 -0.013 0.000 1.379 94 H HN 0.269 nan 8.280 nan 0.000 0.501 95 L N -0.275 120.853 121.223 -0.159 0.000 2.042 95 L HA -0.186 4.487 4.340 0.555 0.000 0.210 95 L C 2.614 179.364 176.870 -0.200 0.000 1.076 95 L CA 1.251 55.964 54.840 -0.212 0.000 0.749 95 L CB -0.454 41.553 42.059 -0.087 0.000 0.893 95 L HN 0.315 nan 8.230 nan 0.000 0.432 96 L N -0.655 120.490 121.223 -0.131 0.000 2.093 96 L HA -0.211 4.462 4.340 0.555 0.000 0.208 96 L C 2.213 179.007 176.870 -0.128 0.000 1.085 96 L CA 0.945 55.718 54.840 -0.111 0.000 0.755 96 L CB -0.571 41.446 42.059 -0.071 0.000 0.904 96 L HN 0.271 nan 8.230 nan 0.000 0.435 97 D N -0.223 120.094 120.400 -0.139 0.000 2.117 97 D HA -0.155 4.818 4.640 0.555 0.000 0.198 97 D C 1.957 178.151 176.300 -0.177 0.000 0.982 97 D CA 0.997 54.919 54.000 -0.130 0.000 0.828 97 D CB -0.256 40.491 40.800 -0.089 0.000 0.967 97 D HN 0.201 nan 8.370 nan 0.000 0.464 98 N N 0.102 118.639 118.700 -0.272 0.000 2.188 98 N HA -0.043 5.030 4.740 0.555 0.000 0.184 98 N C 1.881 177.249 175.510 -0.237 0.000 1.018 98 N CA 0.570 53.457 53.050 -0.271 0.000 0.858 98 N CB -0.201 38.071 38.487 -0.359 0.000 0.989 98 N HN 0.235 nan 8.380 nan 0.000 0.426 99 M N 0.520 119.992 119.600 -0.214 0.000 2.117 99 M HA -0.156 4.657 4.480 0.555 0.000 0.262 99 M C 2.102 178.296 176.300 -0.177 0.000 1.065 99 M CA 1.382 56.567 55.300 -0.192 0.000 1.114 99 M CB -0.172 32.335 32.600 -0.155 0.000 1.361 99 M HN 0.050 nan 8.290 nan 0.000 0.408 100 K N 0.605 120.916 120.400 -0.149 0.000 2.063 100 K HA -0.155 4.498 4.320 0.555 0.000 0.208 100 K C 1.911 178.428 176.600 -0.138 0.000 1.048 100 K CA 1.541 57.754 56.287 -0.124 0.000 0.928 100 K CB -0.118 32.323 32.500 -0.098 0.000 0.713 100 K HN 0.302 nan 8.250 nan 0.000 0.442 101 A N 1.256 123.981 122.820 -0.158 0.000 2.019 101 A HA -0.110 4.543 4.320 0.555 0.000 0.219 101 A C 1.822 179.265 177.584 -0.236 0.000 1.164 101 A CA 1.089 53.024 52.037 -0.170 0.000 0.644 101 A CB -0.258 18.643 19.000 -0.164 0.000 0.805 101 A HN 0.229 nan 8.150 nan 0.000 0.449 102 R N -1.420 118.904 120.500 -0.293 0.000 2.317 102 R HA 0.137 4.810 4.340 0.555 0.000 0.208 102 R C 1.143 177.291 176.300 -0.254 0.000 0.914 102 R CA 0.753 56.618 56.100 -0.391 0.000 1.060 102 R CB -0.253 29.736 30.300 -0.518 0.000 1.015 102 R HN 0.808 nan 8.270 nan 0.000 0.498 103 G N 0.886 109.579 108.800 -0.178 0.000 2.132 103 G HA2 -0.225 4.068 3.960 0.555 0.000 0.228 103 G HA3 -0.225 4.068 3.960 0.555 0.000 0.228 103 G C -0.116 174.720 174.900 -0.107 0.000 1.000 103 G CA 0.036 45.063 45.100 -0.122 0.000 0.693 103 G HN 0.131 nan 8.290 nan 0.000 0.515 104 V N 2.186 122.026 119.914 -0.123 0.000 2.347 104 V HA 0.630 5.083 4.120 0.555 0.000 0.280 104 V C 1.034 177.071 176.094 -0.095 0.000 1.021 104 V CA 0.001 62.238 62.300 -0.106 0.000 0.847 104 V CB 1.212 32.962 31.823 -0.122 0.000 0.990 104 V HN 0.699 nan 8.190 nan 0.000 0.444 105 T N 3.294 117.802 114.554 -0.076 0.000 2.868 105 T HA 0.291 4.974 4.350 0.555 0.000 0.292 105 T C -1.644 173.016 174.700 -0.067 0.000 1.028 105 T CA -1.645 60.415 62.100 -0.066 0.000 1.059 105 T CB 1.337 70.173 68.868 -0.053 0.000 0.991 105 T HN 0.380 nan 8.240 nan 0.000 0.531 106 P HA -0.110 nan 4.420 nan 0.000 0.216 106 P C 1.770 179.037 177.300 -0.055 0.000 1.150 106 P CA 0.911 63.976 63.100 -0.058 0.000 0.843 106 P CB 0.087 31.758 31.700 -0.048 0.000 0.787 107 R N -0.524 119.947 120.500 -0.049 0.000 2.148 107 R HA -0.082 4.591 4.340 0.555 0.000 0.227 107 R C 1.470 177.740 176.300 -0.050 0.000 1.103 107 R CA 1.131 57.204 56.100 -0.045 0.000 0.983 107 R CB -1.053 29.224 30.300 -0.038 0.000 0.874 107 R HN 0.282 nan 8.270 nan 0.000 0.451 108 D N 0.646 121.012 120.400 -0.056 0.000 2.269 108 D HA -0.090 4.883 4.640 0.555 0.000 0.208 108 D C 0.501 176.758 176.300 -0.071 0.000 0.963 108 D CA 0.358 54.323 54.000 -0.060 0.000 0.864 108 D CB -0.063 40.700 40.800 -0.062 0.000 0.936 108 D HN -0.013 nan 8.370 nan 0.000 0.505 109 L N 1.403 122.579 121.223 -0.079 0.000 2.385 109 L HA 0.100 4.773 4.340 0.555 0.000 0.281 109 L C 1.187 178.001 176.870 -0.094 0.000 1.106 109 L CA 0.295 55.078 54.840 -0.096 0.000 0.856 109 L CB 0.395 42.394 42.059 -0.100 0.000 1.186 109 L HN -0.244 nan 8.230 nan 0.000 0.453 110 R N 3.486 123.922 120.500 -0.107 0.000 2.195 110 R HA 0.320 4.993 4.340 0.555 0.000 0.197 110 R C -0.747 175.478 176.300 -0.126 0.000 0.990 110 R CA -0.071 55.969 56.100 -0.101 0.000 1.048 110 R CB 0.407 30.653 30.300 -0.090 0.000 0.997 110 R HN 0.471 nan 8.270 nan 0.000 0.502 111 L N 0.769 121.886 121.223 -0.176 0.000 2.464 111 L HA 0.491 5.164 4.340 0.555 0.000 0.266 111 L C -1.542 175.164 176.870 -0.274 0.000 0.965 111 L CA -0.531 54.171 54.840 -0.229 0.000 0.833 111 L CB 2.075 43.954 42.059 -0.298 0.000 1.296 111 L HN -0.093 nan 8.230 nan 0.000 0.405 112 I N 5.655 126.080 120.570 -0.242 0.000 2.378 112 I HA 0.460 4.963 4.170 0.555 0.000 0.291 112 I C -0.769 175.171 176.117 -0.296 0.000 0.992 112 I CA -0.445 60.707 61.300 -0.246 0.000 1.154 112 I CB 1.525 39.437 38.000 -0.148 0.000 1.315 112 I HN 0.452 nan 8.210 nan 0.000 0.448 113 L N 6.758 127.737 121.223 -0.408 0.000 2.330 113 L HA 0.673 5.346 4.340 0.555 0.000 0.271 113 L C -0.794 175.955 176.870 -0.202 0.000 1.013 113 L CA -0.841 53.711 54.840 -0.480 0.000 0.816 113 L CB 2.017 43.384 42.059 -1.153 0.000 1.287 113 L HN 0.404 nan 8.230 nan 0.000 0.435 114 L N 0.179 121.425 121.223 0.038 0.000 2.401 114 L HA 0.372 5.045 4.340 0.555 0.000 0.266 114 L C 0.838 177.901 176.870 0.323 0.000 0.991 114 L CA -0.373 54.558 54.840 0.151 0.000 0.818 114 L CB 2.315 44.434 42.059 0.100 0.000 1.321 114 L HN 0.808 nan 8.230 nan 0.000 0.413 115 S N 0.354 116.185 115.700 0.219 0.000 2.335 115 S HA -0.021 4.782 4.470 0.555 0.000 0.216 115 S C 0.474 175.172 174.600 0.163 0.000 1.032 115 S CA 0.738 59.020 58.200 0.136 0.000 1.000 115 S CB -0.280 62.849 63.200 -0.118 0.000 0.928 115 S HN 0.816 nan 8.310 nan 0.000 0.434 116 H N -1.395 117.680 119.070 0.008 0.000 3.017 116 H HA 0.668 5.556 4.556 0.553 0.000 0.346 116 H C -1.073 174.298 175.328 0.073 0.000 1.286 116 H CA -0.555 55.503 56.048 0.016 0.000 1.120 116 H CB 1.211 30.970 29.762 -0.006 0.000 1.860 116 H HN 0.261 nan 8.280 nan 0.000 0.542 117 A N 2.008 124.892 122.820 0.107 0.000 3.105 117 A HA 0.178 4.831 4.320 0.555 0.000 0.272 117 A C -0.280 177.484 177.584 0.300 0.000 1.466 117 A CA -0.320 51.810 52.037 0.155 0.000 1.101 117 A CB -1.420 17.710 19.000 0.216 0.000 1.065 117 A HN 0.681 nan 8.150 nan 0.000 0.643 118 H N -1.277 117.907 119.070 0.190 0.000 2.488 118 H HA 0.416 5.307 4.556 0.558 0.000 0.347 118 H C 1.570 176.817 175.328 -0.134 0.000 1.174 118 H CA -0.360 55.827 56.048 0.231 0.000 1.307 118 H CB 1.591 31.651 29.762 0.496 0.000 1.517 118 H HN 0.377 nan 8.280 nan 0.000 0.554 119 A N 1.060 123.872 122.820 -0.013 0.000 1.978 119 A HA -0.203 4.450 4.320 0.555 0.000 0.220 119 A C 2.036 179.561 177.584 -0.098 0.000 1.170 119 A CA 1.703 53.598 52.037 -0.237 0.000 0.636 119 A CB -1.040 17.968 19.000 0.014 0.000 0.810 119 A HN 0.859 nan 8.150 nan 0.000 0.448 120 C N -2.367 116.939 119.300 0.011 0.000 2.576 120 C HA 0.300 5.093 4.460 0.555 0.000 0.267 120 C C 1.614 176.138 174.990 -0.777 0.000 1.364 120 C CA 0.256 59.160 59.018 -0.191 0.000 1.723 120 C CB -1.738 26.001 27.740 -0.001 0.000 1.778 120 C HN 0.659 nan 8.230 nan 0.000 0.572 121 H N -0.245 118.754 119.070 -0.118 0.000 2.916 121 H HA 0.299 5.188 4.556 0.556 0.000 0.229 121 H C 2.068 177.285 175.328 -0.185 0.000 0.917 121 H CA 0.954 56.896 56.048 -0.177 0.000 1.048 121 H CB -0.182 29.413 29.762 -0.278 0.000 1.417 121 H HN 0.462 nan 8.280 nan 0.000 0.445 122 A N 1.374 124.076 122.820 -0.196 0.000 2.348 122 A HA 0.327 4.980 4.320 0.555 0.000 0.224 122 A C 2.295 179.651 177.584 -0.380 0.000 1.227 122 A CA 0.708 52.598 52.037 -0.244 0.000 0.885 122 A CB -0.502 18.380 19.000 -0.197 0.000 0.933 122 A HN 0.336 nan 8.150 nan 0.000 0.506 123 G N 2.063 110.617 108.800 -0.409 0.000 2.649 123 G HA2 -0.259 4.034 3.960 0.555 0.000 0.220 123 G HA3 -0.259 4.034 3.960 0.555 0.000 0.220 123 G C -0.187 174.688 174.900 -0.042 0.000 1.189 123 G CA 1.675 46.623 45.100 -0.254 0.000 0.777 123 G HN 0.539 nan 8.290 nan 0.000 0.602 124 P HA 0.249 nan 4.420 nan 0.000 0.261 124 P C 1.566 178.876 177.300 0.017 0.000 1.352 124 P CA -0.141 62.968 63.100 0.015 0.000 0.891 124 P CB 0.629 32.333 31.700 0.006 0.000 1.383 125 V N 1.301 121.226 119.914 0.019 0.000 2.287 125 V HA -0.277 4.176 4.120 0.555 0.000 0.248 125 V C 2.781 178.897 176.094 0.036 0.000 1.053 125 V CA 2.551 64.864 62.300 0.022 0.000 1.027 125 V CB -1.515 30.329 31.823 0.035 0.000 0.646 125 V HN 0.154 nan 8.190 nan 0.000 0.447 126 A N -0.584 122.279 122.820 0.071 0.000 1.883 126 A HA -0.313 4.340 4.320 0.555 0.000 0.217 126 A C 2.300 179.904 177.584 0.033 0.000 1.186 126 A CA 2.232 54.303 52.037 0.057 0.000 0.624 126 A CB -0.570 18.476 19.000 0.075 0.000 0.822 126 A HN 0.647 nan 8.150 nan 0.000 0.444 127 E N -0.289 119.931 120.200 0.034 0.000 2.072 127 E HA -0.138 4.545 4.350 0.555 0.000 0.191 127 E C 1.947 178.549 176.600 0.003 0.000 0.985 127 E CA 0.963 57.374 56.400 0.019 0.000 0.801 127 E CB -0.202 29.512 29.700 0.024 0.000 0.750 127 E HN 0.632 nan 8.360 nan 0.000 0.452 128 L N 0.673 121.895 121.223 -0.003 0.000 2.083 128 L HA -0.196 4.478 4.340 0.555 0.000 0.209 128 L C 2.578 179.434 176.870 -0.024 0.000 1.083 128 L CA 1.283 56.111 54.840 -0.021 0.000 0.752 128 L CB -0.307 41.731 42.059 -0.033 0.000 0.899 128 L HN 0.059 nan 8.230 nan 0.000 0.433 129 K N -0.183 120.208 120.400 -0.015 0.000 2.097 129 K HA -0.138 4.515 4.320 0.555 0.000 0.206 129 K C 2.223 178.815 176.600 -0.014 0.000 1.049 129 K CA 1.123 57.401 56.287 -0.017 0.000 0.933 129 K CB -0.080 32.415 32.500 -0.007 0.000 0.717 129 K HN 0.317 nan 8.250 nan 0.000 0.442 130 R N 0.260 120.755 120.500 -0.007 0.000 2.148 130 R HA -0.011 4.662 4.340 0.555 0.000 0.223 130 R C 1.925 178.218 176.300 -0.012 0.000 1.088 130 R CA 0.884 56.980 56.100 -0.007 0.000 0.985 130 R CB 0.048 30.347 30.300 -0.000 0.000 0.880 130 R HN 0.118 nan 8.270 nan 0.000 0.451 131 R N -0.044 120.446 120.500 -0.016 0.000 2.308 131 R HA 0.061 4.734 4.340 0.555 0.000 0.202 131 R C 0.570 176.852 176.300 -0.029 0.000 0.898 131 R CA 0.597 56.685 56.100 -0.020 0.000 1.046 131 R CB 0.862 31.150 30.300 -0.019 0.000 1.026 131 R HN 0.168 nan 8.270 nan 0.000 0.512 132 T N -4.977 109.557 114.554 -0.033 0.000 2.831 132 T HA 0.389 5.072 4.350 0.555 0.000 0.287 132 T C 0.963 175.639 174.700 -0.040 0.000 1.070 132 T CA -0.619 61.456 62.100 -0.042 0.000 1.010 132 T CB 1.903 70.739 68.868 -0.054 0.000 1.264 132 T HN -0.011 nan 8.240 nan 0.000 0.532 133 G N -0.279 108.494 108.800 -0.045 0.000 2.920 133 G HA2 0.442 4.735 3.960 0.555 0.000 0.208 133 G HA3 0.442 4.735 3.960 0.555 0.000 0.208 133 G C 0.640 175.509 174.900 -0.051 0.000 1.159 133 G CA 0.057 45.131 45.100 -0.044 0.000 0.784 133 G HN 1.167 nan 8.290 nan 0.000 0.535 134 A N 0.421 123.205 122.820 -0.059 0.000 2.462 134 A HA 0.569 5.222 4.320 0.555 0.000 0.243 134 A C 0.322 177.868 177.584 -0.063 0.000 1.076 134 A CA 0.097 52.090 52.037 -0.073 0.000 0.773 134 A CB 0.479 19.427 19.000 -0.087 0.000 1.010 134 A HN 0.308 nan 8.150 nan 0.000 0.493 135 K N 1.096 121.453 120.400 -0.073 0.000 2.267 135 K HA 0.587 5.240 4.320 0.555 0.000 0.246 135 K C -1.258 175.296 176.600 -0.076 0.000 0.954 135 K CA -0.759 55.492 56.287 -0.060 0.000 0.824 135 K CB 2.295 34.766 32.500 -0.049 0.000 1.167 135 K HN 0.409 nan 8.250 nan 0.000 0.431 136 V N 1.782 121.665 119.914 -0.051 0.000 2.427 136 V HA 0.478 4.931 4.120 0.555 0.000 0.286 136 V C -0.385 175.691 176.094 -0.030 0.000 1.034 136 V CA -0.712 61.557 62.300 -0.051 0.000 0.893 136 V CB 1.268 33.081 31.823 -0.018 0.000 0.982 136 V HN 0.883 nan 8.190 nan 0.000 0.452 137 A N 4.182 126.975 122.820 -0.045 0.000 2.318 137 A HA 0.982 5.635 4.320 0.555 0.000 0.317 137 A C -0.151 177.503 177.584 0.117 0.000 1.159 137 A CA -0.067 51.986 52.037 0.028 0.000 0.799 137 A CB 1.333 20.338 19.000 0.009 0.000 1.194 137 A HN 1.487 nan 8.150 nan 0.000 0.479 138 A N 2.583 125.499 122.820 0.159 0.000 2.610 138 A HA 0.691 5.344 4.320 0.555 0.000 0.291 138 A C -0.479 177.190 177.584 0.142 0.000 1.086 138 A CA -0.698 51.453 52.037 0.190 0.000 0.677 138 A CB 0.758 19.829 19.000 0.118 0.000 1.278 138 A HN 1.301 nan 8.150 nan 0.000 0.414 139 N N 0.663 119.405 118.700 0.069 0.000 2.354 139 N HA 0.429 5.502 4.740 0.555 0.000 0.246 139 N C 1.141 176.637 175.510 -0.023 0.000 1.285 139 N CA 0.234 53.282 53.050 -0.003 0.000 0.925 139 N CB 0.447 38.701 38.487 -0.389 0.000 1.174 139 N HN 0.962 nan 8.380 nan 0.000 0.478 140 A N -0.089 122.727 122.820 -0.006 0.000 1.908 140 A HA -0.197 4.456 4.320 0.555 0.000 0.218 140 A C 1.898 179.456 177.584 -0.043 0.000 1.181 140 A CA 1.330 53.363 52.037 -0.007 0.000 0.627 140 A CB -0.700 18.308 19.000 0.012 0.000 0.818 140 A HN 0.757 nan 8.150 nan 0.000 0.445 141 E N 0.081 120.223 120.200 -0.096 0.000 2.051 141 E HA -0.108 4.575 4.350 0.555 0.000 0.192 141 E C 2.378 178.937 176.600 -0.068 0.000 0.991 141 E CA 1.430 57.768 56.400 -0.103 0.000 0.799 141 E CB -0.429 29.175 29.700 -0.160 0.000 0.748 141 E HN 0.573 nan 8.360 nan 0.000 0.449 142 S N 0.892 116.551 115.700 -0.069 0.000 2.383 142 S HA -0.088 4.715 4.470 0.555 0.000 0.227 142 S C 2.077 176.695 174.600 0.031 0.000 1.026 142 S CA 0.903 59.101 58.200 -0.002 0.000 0.981 142 S CB -0.112 63.094 63.200 0.010 0.000 0.818 142 S HN 0.378 nan 8.310 nan 0.000 0.472 143 A N 1.653 124.483 122.820 0.017 0.000 1.883 143 A HA -0.098 4.555 4.320 0.555 0.000 0.217 143 A C 2.461 180.058 177.584 0.020 0.000 1.186 143 A CA 1.905 53.959 52.037 0.028 0.000 0.624 143 A CB -1.127 17.887 19.000 0.024 0.000 0.822 143 A HN 0.543 nan 8.150 nan 0.000 0.444 144 V N -2.356 117.560 119.914 0.003 0.000 2.427 144 V HA -0.146 4.307 4.120 0.555 0.000 0.248 144 V C 2.277 178.371 176.094 -0.000 0.000 1.051 144 V CA 1.941 64.237 62.300 -0.006 0.000 1.048 144 V CB -0.944 30.865 31.823 -0.023 0.000 0.666 144 V HN 0.326 nan 8.190 nan 0.000 0.456 145 L N -0.237 120.997 121.223 0.018 0.000 2.072 145 L HA 0.067 4.740 4.340 0.555 0.000 0.205 145 L C 2.273 179.183 176.870 0.068 0.000 1.079 145 L CA 2.043 56.912 54.840 0.047 0.000 0.752 145 L CB -0.740 41.370 42.059 0.086 0.000 0.906 145 L HN 0.392 nan 8.230 nan 0.000 0.436 146 L N -0.071 121.215 121.223 0.105 0.000 2.046 146 L HA -0.109 4.564 4.340 0.555 0.000 0.208 146 L C 2.439 179.328 176.870 0.032 0.000 1.077 146 L CA 2.071 56.998 54.840 0.144 0.000 0.747 146 L CB -0.923 41.225 42.059 0.149 0.000 0.896 146 L HN 0.271 nan 8.230 nan 0.000 0.432 147 A N 0.025 122.852 122.820 0.011 0.000 2.067 147 A HA -0.155 4.498 4.320 0.555 0.000 0.219 147 A C 2.100 179.653 177.584 -0.052 0.000 1.158 147 A CA 1.376 53.405 52.037 -0.014 0.000 0.661 147 A CB -0.618 18.378 19.000 -0.006 0.000 0.801 147 A HN 0.670 nan 8.150 nan 0.000 0.452 148 R N -1.380 119.077 120.500 -0.071 0.000 2.466 148 R HA 0.377 5.050 4.340 0.555 0.000 0.279 148 R C 0.883 177.065 176.300 -0.197 0.000 0.976 148 R CA 0.445 56.485 56.100 -0.100 0.000 1.081 148 R CB -0.687 29.574 30.300 -0.064 0.000 1.215 148 R HN 0.563 nan 8.270 nan 0.000 0.546 149 G N 0.835 109.432 108.800 -0.338 0.000 2.305 149 G HA2 -0.235 4.058 3.960 0.555 0.000 0.287 149 G HA3 -0.235 4.058 3.960 0.555 0.000 0.287 149 G C 0.899 175.250 174.900 -0.916 0.000 1.036 149 G CA 0.400 45.013 45.100 -0.812 0.000 0.887 149 G HN 0.972 nan 8.290 nan 0.000 0.505 150 G N -1.757 106.783 108.800 -0.434 0.000 2.189 150 G HA2 0.008 4.301 3.960 0.555 0.000 0.267 150 G HA3 0.008 4.301 3.960 0.555 0.000 0.267 150 G C 1.024 175.932 174.900 0.014 0.000 0.975 150 G CA 1.481 46.582 45.100 0.002 0.000 0.644 150 G HN 2.454 nan 8.290 nan 0.000 0.537 151 S N -0.349 115.310 115.700 -0.069 0.000 2.600 151 S HA 0.421 5.224 4.470 0.555 0.000 0.265 151 S C 0.532 175.130 174.600 -0.004 0.000 1.325 151 S CA 0.904 59.086 58.200 -0.030 0.000 1.002 151 S CB 1.336 64.503 63.200 -0.055 0.000 0.921 151 S HN 1.436 nan 8.310 nan 0.000 0.554 152 D N -0.042 120.358 120.400 -0.001 0.000 2.686 152 D HA -0.208 4.765 4.640 0.555 0.000 0.235 152 D C -0.564 175.732 176.300 -0.007 0.000 1.160 152 D CA 1.166 55.160 54.000 -0.011 0.000 0.645 152 D CB -1.725 39.058 40.800 -0.028 0.000 1.039 152 D HN 0.818 nan 8.370 nan 0.000 0.423 153 D N -0.733 119.691 120.400 0.040 0.000 2.414 153 D HA 0.104 5.077 4.640 0.555 0.000 0.242 153 D C 1.864 178.115 176.300 -0.082 0.000 1.129 153 D CA -0.297 53.741 54.000 0.063 0.000 0.885 153 D CB 0.559 41.495 40.800 0.227 0.000 1.198 153 D HN 0.237 nan 8.370 nan 0.000 0.437 154 L N 2.567 123.662 121.223 -0.213 0.000 2.191 154 L HA -0.164 4.509 4.340 0.555 0.000 0.212 154 L C 1.471 177.931 176.870 -0.682 0.000 1.103 154 L CA 0.925 55.485 54.840 -0.467 0.000 0.769 154 L CB -0.446 41.237 42.059 -0.627 0.000 0.908 154 L HN 0.634 nan 8.230 nan 0.000 0.438 155 H N -2.769 116.075 119.070 -0.376 0.000 2.800 155 H HA 0.142 5.031 4.556 0.554 0.000 0.257 155 H C 1.448 176.519 175.328 -0.429 0.000 0.967 155 H CA 0.396 56.105 56.048 -0.565 0.000 1.192 155 H CB 0.464 29.531 29.762 -1.158 0.000 1.441 155 H HN 0.217 nan 8.280 nan 0.000 0.461 156 F N 1.179 121.165 119.950 0.060 0.000 2.721 156 F HA 0.351 5.210 4.527 0.553 0.000 0.301 156 F C 1.635 177.440 175.800 0.009 0.000 1.096 156 F CA 0.444 58.469 58.000 0.042 0.000 1.308 156 F CB 0.138 39.145 39.000 0.011 0.000 1.086 156 F HN 0.162 nan 8.300 nan 0.000 0.587 161 G N 1.115 109.944 108.800 0.048 0.000 2.443 161 G HA2 0.025 4.318 3.960 0.555 0.000 0.219 161 G HA3 0.025 4.318 3.960 0.555 0.000 0.219 161 G C 1.001 175.859 174.900 -0.070 0.000 1.131 161 G CA 0.464 45.573 45.100 0.016 0.000 0.775 161 G HN 0.420 nan 8.290 nan 0.000 0.547 162 I N 0.027 120.526 120.570 -0.118 0.000 2.782 162 I HA 0.419 4.922 4.170 0.555 0.000 0.279 162 I C -0.211 175.868 176.117 -0.063 0.000 1.247 162 I CA -0.907 60.238 61.300 -0.259 0.000 1.062 162 I CB 1.029 38.633 38.000 -0.660 0.000 1.421 162 I HN -0.085 nan 8.210 nan 0.000 0.558 163 T N 0.768 115.322 114.554 0.001 0.000 2.927 163 T HA 0.770 5.453 4.350 0.555 0.000 0.281 163 T C -0.476 174.308 174.700 0.140 0.000 0.998 163 T CA -0.416 61.693 62.100 0.015 0.000 1.019 163 T CB 1.769 70.615 68.868 -0.037 0.000 1.061 163 T HN 0.623 nan 8.240 nan 0.000 0.518 164 Y N -2.610 117.704 120.300 0.024 0.000 2.689 164 Y HA 0.693 5.575 4.550 0.554 0.000 0.333 164 Y C -3.355 172.565 175.900 0.035 0.000 1.208 164 Y CA -3.167 54.956 58.100 0.039 0.000 1.055 164 Y CB -0.206 38.286 38.460 0.054 0.000 1.304 164 Y HN 0.436 nan 8.280 nan 0.000 0.455 165 P HA 0.138 nan 4.420 nan 0.000 0.263 165 P C -2.409 174.913 177.300 0.037 0.000 1.195 165 P CA -0.382 62.763 63.100 0.075 0.000 0.762 165 P CB 0.311 32.080 31.700 0.115 0.000 0.799 169 N N 0.841 119.557 118.700 0.026 0.000 2.456 169 N HA 0.577 5.650 4.740 0.555 0.000 0.288 169 N C 0.115 175.637 175.510 0.022 0.000 1.059 169 N CA 0.225 53.287 53.050 0.020 0.000 0.946 169 N CB 1.941 40.434 38.487 0.011 0.000 1.150 169 N HN 1.011 nan 8.380 nan 0.000 0.479 170 A N 0.957 123.792 122.820 0.025 0.000 2.425 170 A HA 0.134 4.787 4.320 0.555 0.000 0.249 170 A C 0.688 178.282 177.584 0.017 0.000 1.084 170 A CA -0.167 51.885 52.037 0.025 0.000 0.781 170 A CB 0.327 19.349 19.000 0.036 0.000 1.019 170 A HN 0.648 nan 8.150 nan 0.000 0.490 171 D N 0.181 120.587 120.400 0.010 0.000 2.327 171 D HA 0.057 5.030 4.640 0.555 0.000 0.205 171 D C 0.634 176.941 176.300 0.013 0.000 0.989 171 D CA 0.799 54.802 54.000 0.005 0.000 0.873 171 D CB 0.420 41.216 40.800 -0.008 0.000 0.955 171 D HN 0.601 nan 8.370 nan 0.000 0.515 172 R N 0.865 121.379 120.500 0.024 0.000 2.564 172 R HA 0.281 4.954 4.340 0.555 0.000 0.284 172 R C -1.585 174.753 176.300 0.064 0.000 1.031 172 R CA -0.558 55.566 56.100 0.039 0.000 0.904 172 R CB 1.607 31.928 30.300 0.036 0.000 1.199 172 R HN -0.244 nan 8.270 nan 0.000 0.443 173 I N 5.920 126.530 120.570 0.068 0.000 2.331 173 I HA 0.225 4.728 4.170 0.555 0.000 0.292 173 I C 0.418 176.607 176.117 0.120 0.000 0.998 173 I CA -0.591 60.762 61.300 0.090 0.000 1.267 173 I CB 1.234 39.276 38.000 0.070 0.000 1.386 173 I HN 0.442 nan 8.210 nan 0.000 0.476 174 V N 5.178 125.197 119.914 0.176 0.000 2.630 174 V HA 0.640 5.093 4.120 0.555 0.000 0.305 174 V C 0.067 176.312 176.094 0.252 0.000 1.046 174 V CA -0.866 61.557 62.300 0.205 0.000 0.934 174 V CB 2.188 34.182 31.823 0.286 0.000 1.003 174 V HN 0.547 nan 8.190 nan 0.000 0.451 175 M N 1.931 121.598 119.600 0.112 0.000 2.471 175 M HA 0.444 5.257 4.480 0.555 0.000 0.309 175 M C -0.240 175.797 176.300 -0.439 0.000 1.186 175 M CA -0.434 54.845 55.300 -0.035 0.000 1.008 175 M CB 1.092 33.650 32.600 -0.071 0.000 1.551 175 M HN 0.944 nan 8.290 nan 0.000 0.477 176 D N 0.588 120.316 120.400 -1.121 0.000 2.487 176 D HA 0.283 5.256 4.640 0.555 0.000 0.243 176 D C 1.142 177.081 176.300 -0.602 0.000 1.154 176 D CA 1.875 55.045 54.000 -1.383 0.000 0.876 176 D CB 0.455 40.484 40.800 -1.284 0.000 1.161 176 D HN 0.812 nan 8.370 nan 0.000 0.478 177 G N 3.215 111.712 108.800 -0.504 0.000 2.176 177 G HA2 -0.306 3.987 3.960 0.555 0.000 0.253 177 G HA3 -0.306 3.987 3.960 0.555 0.000 0.253 177 G C 0.431 175.200 174.900 -0.219 0.000 0.979 177 G CA 0.393 45.289 45.100 -0.341 0.000 0.641 177 G HN 0.641 nan 8.290 nan 0.000 0.530 178 E N 0.464 120.554 120.200 -0.183 0.000 2.373 178 E HA 0.447 5.130 4.350 0.555 0.000 0.267 178 E C 0.844 177.467 176.600 0.038 0.000 1.032 178 E CA 0.001 56.373 56.400 -0.048 0.000 0.889 178 E CB 0.924 30.625 29.700 0.002 0.000 0.984 178 E HN 0.822 nan 8.360 nan 0.000 0.425 179 V N 2.308 122.272 119.914 0.083 0.000 2.630 179 V HA 0.608 5.061 4.120 0.555 0.000 0.305 179 V C -0.194 176.016 176.094 0.193 0.000 1.046 179 V CA -0.737 61.659 62.300 0.159 0.000 0.934 179 V CB 1.273 33.162 31.823 0.110 0.000 1.003 179 V HN 0.539 nan 8.190 nan 0.000 0.451 180 I N 2.830 123.564 120.570 0.273 0.000 2.436 180 I HA 0.498 5.001 4.170 0.555 0.000 0.289 180 I C -0.222 176.042 176.117 0.245 0.000 1.010 180 I CA -0.311 61.118 61.300 0.215 0.000 1.098 180 I CB 2.347 40.444 38.000 0.162 0.000 1.266 180 I HN 0.686 nan 8.210 nan 0.000 0.434 181 T N 5.534 120.179 114.554 0.151 0.000 2.770 181 T HA 0.524 5.207 4.350 0.555 0.000 0.283 181 T C -0.321 174.440 174.700 0.102 0.000 0.988 181 T CA -0.511 61.664 62.100 0.125 0.000 0.957 181 T CB 1.611 70.520 68.868 0.068 0.000 0.930 181 T HN 0.207 nan 8.240 nan 0.000 0.443 182 V N 2.472 122.465 119.914 0.132 0.000 2.443 182 V HA 0.640 5.093 4.120 0.555 0.000 0.293 182 V C 0.948 177.063 176.094 0.035 0.000 1.021 182 V CA -0.652 61.693 62.300 0.076 0.000 0.848 182 V CB 1.168 33.039 31.823 0.079 0.000 0.998 182 V HN 1.181 nan 8.190 nan 0.000 0.424 183 G N 3.638 112.438 108.800 -0.000 0.000 2.356 183 G HA2 0.053 4.346 3.960 0.555 0.000 0.296 183 G HA3 0.053 4.346 3.960 0.555 0.000 0.296 183 G C 1.211 176.084 174.900 -0.044 0.000 1.022 183 G CA 0.788 45.871 45.100 -0.028 0.000 0.961 183 G HN 2.352 nan 8.290 nan 0.000 0.510 184 G N -1.629 107.156 108.800 -0.025 0.000 2.184 184 G HA2 -0.299 3.994 3.960 0.555 0.000 0.264 184 G HA3 -0.299 3.994 3.960 0.555 0.000 0.264 184 G C 0.443 175.313 174.900 -0.051 0.000 0.975 184 G CA 0.581 45.664 45.100 -0.029 0.000 0.642 184 G HN 1.352 nan 8.290 nan 0.000 0.536 185 I N 1.177 121.699 120.570 -0.079 0.000 2.331 185 I HA 0.420 4.923 4.170 0.555 0.000 0.292 185 I C 0.288 176.272 176.117 -0.221 0.000 0.998 185 I CA -0.932 60.263 61.300 -0.176 0.000 1.267 185 I CB 1.758 39.601 38.000 -0.261 0.000 1.386 185 I HN -0.132 nan 8.210 nan 0.000 0.476 186 V N 7.335 127.124 119.914 -0.210 0.000 2.370 186 V HA 0.339 4.792 4.120 0.555 0.000 0.279 186 V C -0.368 175.653 176.094 -0.122 0.000 1.029 186 V CA -0.452 61.802 62.300 -0.077 0.000 0.870 186 V CB 0.881 32.716 31.823 0.020 0.000 0.984 186 V HN 0.357 nan 8.190 nan 0.000 0.451 187 F N 2.208 122.275 119.950 0.194 0.000 2.420 187 F HA 0.572 5.178 4.527 0.132 0.000 0.342 187 F C 0.773 176.825 175.800 0.419 0.000 1.113 187 F CA -0.359 57.845 58.000 0.339 0.000 1.059 187 F CB 1.826 40.927 39.000 0.169 0.000 1.128 187 F HN 0.327 nan 8.300 nan 0.000 0.475 188 T N 2.726 117.640 114.554 0.600 0.000 2.792 188 T HA 0.657 5.340 4.350 0.555 0.000 0.280 188 T C -0.275 174.427 174.700 0.004 0.000 0.990 188 T CA -0.658 61.590 62.100 0.248 0.000 0.960 188 T CB 1.404 70.320 68.868 0.081 0.000 0.939 188 T HN 0.693 nan 8.240 nan 0.000 0.439 189 A N 3.360 125.934 122.820 -0.410 0.000 2.331 189 A HA 0.546 5.199 4.320 0.555 0.000 0.283 189 A C -0.282 176.891 177.584 -0.684 0.000 1.142 189 A CA -0.533 50.972 52.037 -0.886 0.000 0.812 189 A CB 0.215 18.695 19.000 -0.867 0.000 1.074 189 A HN 0.946 nan 8.150 nan 0.000 0.497 190 H N 2.775 121.689 119.070 -0.260 0.000 2.860 190 H HA 0.261 5.154 4.556 0.563 0.000 0.312 190 H C -1.219 174.145 175.328 0.061 0.000 0.995 190 H CA -0.558 55.434 56.048 -0.094 0.000 1.311 190 H CB 0.724 30.452 29.762 -0.056 0.000 1.478 190 H HN 0.518 nan 8.280 nan 0.000 0.508 191 F N 4.496 124.387 119.950 -0.097 0.000 2.538 191 F HA 0.114 4.966 4.527 0.542 0.000 0.371 191 F C 0.980 176.737 175.800 -0.071 0.000 1.087 191 F CA -0.217 57.726 58.000 -0.095 0.000 1.250 191 F CB 0.230 39.181 39.000 -0.083 0.000 1.110 191 F HN 0.504 nan 8.300 nan 0.000 0.570 195 G N 0.476 109.105 108.800 -0.286 0.000 3.620 195 G HA2 0.083 4.376 3.960 0.555 0.000 0.112 195 G HA3 0.083 4.376 3.960 0.555 0.000 0.112 195 G C 0.969 175.701 174.900 -0.280 0.000 2.274 195 G CA 1.117 45.714 45.100 -0.839 0.000 1.052 195 G HN 1.720 nan 8.290 nan 0.000 0.298 196 H N 1.920 120.826 119.070 -0.274 0.000 2.319 196 H HA 0.111 4.999 4.556 0.554 0.000 0.297 196 H C 1.476 176.931 175.328 0.213 0.000 1.097 196 H CA 2.980 59.108 56.048 0.134 0.000 1.285 196 H CB -0.046 29.671 29.762 -0.076 0.000 1.368 196 H HN 0.677 nan 8.280 nan 0.000 0.495 197 T N -4.614 109.947 114.554 0.012 0.000 2.906 197 T HA 0.291 4.974 4.350 0.555 0.000 0.295 197 T C -2.123 172.582 174.700 0.008 0.000 1.075 197 T CA -1.882 60.219 62.100 0.002 0.000 1.005 197 T CB 2.157 70.973 68.868 -0.087 0.000 1.136 197 T HN -0.172 nan 8.240 nan 0.000 0.498 198 P HA 0.053 nan 4.420 nan 0.000 0.217 198 P C 1.332 178.540 177.300 -0.153 0.000 1.148 198 P CA 1.182 64.194 63.100 -0.145 0.000 0.828 198 P CB -0.180 31.352 31.700 -0.280 0.000 0.783 199 G N -1.718 106.992 108.800 -0.149 0.000 3.337 199 G HA2 0.043 4.336 3.960 0.555 0.000 0.246 199 G HA3 0.043 4.336 3.960 0.555 0.000 0.246 199 G C 0.151 174.932 174.900 -0.198 0.000 1.131 199 G CA -0.022 44.942 45.100 -0.227 0.000 0.773 199 G HN 0.113 nan 8.290 nan 0.000 0.544 200 S N 0.931 116.560 115.700 -0.118 0.000 2.563 200 S HA 0.331 5.134 4.470 0.555 0.000 0.294 200 S C 0.204 174.739 174.600 -0.108 0.000 1.279 200 S CA 0.501 58.663 58.200 -0.064 0.000 1.069 200 S CB 0.693 63.847 63.200 -0.075 0.000 0.828 200 S HN 0.266 nan 8.310 nan 0.000 0.497 201 T N 2.519 117.040 114.554 -0.055 0.000 2.916 201 T HA 0.631 5.314 4.350 0.555 0.000 0.298 201 T C -0.456 174.209 174.700 -0.060 0.000 1.031 201 T CA -0.559 61.483 62.100 -0.096 0.000 0.993 201 T CB 1.708 70.472 68.868 -0.174 0.000 1.045 201 T HN 0.662 nan 8.240 nan 0.000 0.454 202 A N 2.196 124.982 122.820 -0.056 0.000 2.305 202 A HA 0.769 5.422 4.320 0.555 0.000 0.322 202 A C -1.451 176.166 177.584 0.055 0.000 1.187 202 A CA -0.723 51.342 52.037 0.045 0.000 0.825 202 A CB 0.606 19.644 19.000 0.063 0.000 1.164 202 A HN 0.846 nan 8.150 nan 0.000 0.498 203 W N 0.841 122.384 121.300 0.405 0.000 2.587 203 W HA 0.559 5.478 4.660 0.432 0.000 0.324 203 W C 0.105 177.016 176.519 0.653 0.000 1.040 203 W CA -0.084 57.594 57.345 0.555 0.000 1.222 203 W CB 2.426 32.219 29.460 0.555 0.000 1.381 203 W HN 0.796 nan 8.180 nan 0.000 0.483 204 T N 0.127 115.209 114.554 0.880 0.000 2.861 204 T HA 0.797 5.480 4.350 0.555 0.000 0.287 204 T C -1.171 173.936 174.700 0.677 0.000 1.003 204 T CA -0.729 61.721 62.100 0.584 0.000 0.977 204 T CB 1.143 70.216 68.868 0.343 0.000 0.996 204 T HN 0.573 nan 8.240 nan 0.000 0.448 205 W N 0.087 121.472 121.300 0.143 0.000 3.075 205 W HA 0.688 5.681 4.660 0.556 0.000 0.334 205 W C -1.589 174.906 176.519 -0.040 0.000 1.243 205 W CA -1.193 56.114 57.345 -0.064 0.000 1.170 205 W CB 0.720 29.937 29.460 -0.406 0.000 1.452 205 W HN 0.602 nan 8.180 nan 0.000 0.572 206 T N 2.603 117.183 114.554 0.043 0.000 2.758 206 T HA 0.232 4.915 4.350 0.555 0.000 0.285 206 T C -0.941 173.798 174.700 0.065 0.000 0.981 206 T CA -0.132 61.956 62.100 -0.021 0.000 0.965 206 T CB 1.130 70.000 68.868 0.002 0.000 0.927 206 T HN 0.451 nan 8.240 nan 0.000 0.448 207 D N 1.393 121.816 120.400 0.039 0.000 2.624 207 D HA 0.620 5.593 4.640 0.555 0.000 0.257 207 D C -0.066 176.280 176.300 0.076 0.000 1.167 207 D CA -0.255 53.828 54.000 0.138 0.000 1.086 207 D CB 1.767 42.677 40.800 0.183 0.000 1.210 207 D HN 0.574 nan 8.370 nan 0.000 0.631 208 T N -1.636 112.967 114.554 0.082 0.000 2.906 208 T HA 0.802 5.485 4.350 0.555 0.000 0.295 208 T C -0.687 174.004 174.700 -0.015 0.000 1.061 208 T CA -0.896 61.221 62.100 0.029 0.000 1.000 208 T CB 2.451 71.345 68.868 0.043 0.000 1.103 208 T HN 0.344 nan 8.240 nan 0.000 0.486 209 R N 1.259 121.744 120.500 -0.024 0.000 2.522 209 R HA 0.474 5.147 4.340 0.555 0.000 0.273 209 R C -0.766 175.516 176.300 -0.030 0.000 1.133 209 R CA -0.203 55.872 56.100 -0.041 0.000 0.969 209 R CB 0.450 30.724 30.300 -0.045 0.000 1.235 209 R HN 0.797 nan 8.270 nan 0.000 0.433 210 N N 2.800 121.481 118.700 -0.032 0.000 2.735 210 N HA -0.189 4.884 4.740 0.555 0.000 0.248 210 N C 0.186 175.687 175.510 -0.014 0.000 1.083 210 N CA 1.657 54.693 53.050 -0.023 0.000 0.703 210 N CB -1.066 37.408 38.487 -0.022 0.000 1.005 210 N HN 1.165 nan 8.380 nan 0.000 0.550 211 G N -1.120 107.673 108.800 -0.011 0.000 2.198 211 G HA2 -0.329 3.964 3.960 0.555 0.000 0.260 211 G HA3 -0.329 3.964 3.960 0.555 0.000 0.260 211 G C -0.198 174.702 174.900 -0.001 0.000 1.025 211 G CA 0.862 45.961 45.100 -0.003 0.000 0.769 211 G HN 0.438 nan 8.290 nan 0.000 0.507 212 K N -0.290 120.108 120.400 -0.003 0.000 2.498 212 K HA 0.429 5.082 4.320 0.555 0.000 0.254 212 K C -2.899 173.701 176.600 -0.001 0.000 0.933 212 K CA -1.965 54.321 56.287 -0.003 0.000 0.806 212 K CB 2.789 35.284 32.500 -0.008 0.000 1.301 212 K HN -0.084 nan 8.250 nan 0.000 0.432 213 P HA 0.108 nan 4.420 nan 0.000 0.268 213 P C -0.782 176.509 177.300 -0.014 0.000 1.204 213 P CA -0.320 62.780 63.100 0.001 0.000 0.768 213 P CB 0.552 32.254 31.700 0.002 0.000 0.842 214 V N 5.176 125.075 119.914 -0.025 0.000 2.525 214 V HA 0.323 4.776 4.120 0.555 0.000 0.299 214 V C 0.303 176.340 176.094 -0.095 0.000 1.034 214 V CA -0.676 61.594 62.300 -0.050 0.000 0.863 214 V CB 1.716 33.510 31.823 -0.047 0.000 0.999 214 V HN 0.412 nan 8.190 nan 0.000 0.423 215 R N 4.935 125.375 120.500 -0.100 0.000 2.210 215 R HA 0.550 5.223 4.340 0.555 0.000 0.338 215 R C -0.716 175.447 176.300 -0.228 0.000 1.062 215 R CA -0.128 55.886 56.100 -0.143 0.000 0.902 215 R CB 0.710 30.961 30.300 -0.082 0.000 1.050 215 R HN 0.595 nan 8.270 nan 0.000 0.461 216 I N 2.193 122.492 120.570 -0.451 0.000 2.353 216 I HA 0.327 4.830 4.170 0.555 0.000 0.293 216 I C 0.151 175.924 176.117 -0.573 0.000 0.992 216 I CA -0.474 60.449 61.300 -0.629 0.000 1.268 216 I CB 1.792 39.112 38.000 -1.134 0.000 1.387 216 I HN 0.579 nan 8.210 nan 0.000 0.478 217 A N 6.266 128.918 122.820 -0.280 0.000 2.285 217 A HA 0.387 5.040 4.320 0.555 0.000 0.310 217 A C -1.157 176.472 177.584 0.075 0.000 1.266 217 A CA -0.361 51.629 52.037 -0.079 0.000 0.832 217 A CB 0.339 19.314 19.000 -0.042 0.000 1.163 217 A HN 0.594 nan 8.150 nan 0.000 0.499 218 Y N 3.254 123.611 120.300 0.095 0.000 2.650 218 Y HA 0.518 5.394 4.550 0.544 0.000 0.343 218 Y C 0.391 176.408 175.900 0.195 0.000 1.078 218 Y CA -1.217 57.002 58.100 0.199 0.000 1.356 218 Y CB 0.078 38.809 38.460 0.452 0.000 1.204 218 Y HN 0.777 nan 8.280 nan 0.000 0.508 219 A N 4.466 127.263 122.820 -0.038 0.000 2.309 219 A HA 0.355 5.008 4.320 0.555 0.000 0.298 219 A C -0.109 177.367 177.584 -0.180 0.000 1.165 219 A CA -0.660 51.346 52.037 -0.052 0.000 0.821 219 A CB 0.282 19.326 19.000 0.073 0.000 1.102 219 A HN 0.697 nan 8.150 nan 0.000 0.500 220 D N 1.122 121.458 120.400 -0.108 0.000 2.371 220 D HA 0.284 5.257 4.640 0.555 0.000 0.242 220 D C 0.450 176.753 176.300 0.005 0.000 1.218 220 D CA 0.300 54.231 54.000 -0.116 0.000 0.945 220 D CB 0.657 41.426 40.800 -0.050 0.000 1.137 220 D HN 0.425 nan 8.370 nan 0.000 0.464 221 S N 0.323 115.974 115.700 -0.083 0.000 2.563 221 S HA 0.075 4.878 4.470 0.555 0.000 0.284 221 S C 0.864 175.444 174.600 -0.034 0.000 1.331 221 S CA -0.134 58.012 58.200 -0.089 0.000 1.047 221 S CB 0.371 63.244 63.200 -0.546 0.000 0.859 221 S HN 0.389 nan 8.310 nan 0.000 0.514 222 L N 1.563 122.832 121.223 0.077 0.000 3.069 222 L HA 0.152 4.825 4.340 0.555 0.000 0.271 222 L C 0.791 177.843 176.870 0.305 0.000 1.201 222 L CA -0.150 54.769 54.840 0.132 0.000 1.015 222 L CB 0.264 42.340 42.059 0.029 0.000 1.371 222 L HN 0.685 nan 8.230 nan 0.000 0.574 223 S N -0.000 115.825 115.700 0.209 0.000 2.592 223 S HA 0.739 5.542 4.470 0.555 0.000 0.271 223 S C 0.022 174.747 174.600 0.209 0.000 1.326 223 S CA -0.269 58.049 58.200 0.198 0.000 1.024 223 S CB 2.222 65.495 63.200 0.123 0.000 0.921 223 S HN 0.157 nan 8.310 nan 0.000 0.527 227 G N 1.158 109.970 108.800 0.020 0.000 2.155 227 G HA2 -0.284 4.009 3.960 0.555 0.000 0.257 227 G HA3 -0.284 4.009 3.960 0.555 0.000 0.257 227 G C 0.030 175.026 174.900 0.160 0.000 0.983 227 G CA 0.025 45.188 45.100 0.104 0.000 0.676 227 G HN 0.515 nan 8.290 nan 0.000 0.528 228 Y N 0.565 120.769 120.300 -0.160 0.000 2.411 228 Y HA 0.376 5.258 4.550 0.553 0.000 0.333 228 Y C 1.053 176.877 175.900 -0.127 0.000 1.186 228 Y CA -1.176 56.772 58.100 -0.254 0.000 1.381 228 Y CB 0.598 38.776 38.460 -0.470 0.000 1.273 228 Y HN 0.347 nan 8.280 nan 0.000 0.546 229 Q N 3.561 123.425 119.800 0.107 0.000 2.293 229 Q HA 0.164 4.837 4.340 0.555 0.000 0.263 229 Q C 0.012 176.046 176.000 0.055 0.000 1.002 229 Q CA -0.035 55.803 55.803 0.058 0.000 0.910 229 Q CB 0.476 29.249 28.738 0.058 0.000 1.185 229 Q HN 0.881 nan 8.270 nan 0.000 0.401 230 L N 2.642 123.854 121.223 -0.019 0.000 2.189 230 L HA 0.019 4.692 4.340 0.555 0.000 0.199 230 L C 0.590 177.461 176.870 0.000 0.000 1.074 230 L CA 0.589 55.403 54.840 -0.044 0.000 0.783 230 L CB -0.031 41.893 42.059 -0.224 0.000 0.955 230 L HN 0.623 nan 8.230 nan 0.000 0.460 231 Q N 0.006 119.799 119.800 -0.012 0.000 2.230 231 Q HA 0.445 5.118 4.340 0.555 0.000 0.253 231 Q C 0.622 176.636 176.000 0.024 0.000 0.919 231 Q CA -0.003 55.808 55.803 0.015 0.000 0.908 231 Q CB 1.246 29.985 28.738 0.002 0.000 1.245 231 Q HN 0.330 nan 8.270 nan 0.000 0.437 232 G N 2.214 111.037 108.800 0.038 0.000 2.225 232 G HA2 -0.286 4.007 3.960 0.555 0.000 0.267 232 G HA3 -0.286 4.007 3.960 0.555 0.000 0.267 232 G C -0.223 174.695 174.900 0.031 0.000 1.024 232 G CA 0.135 45.255 45.100 0.033 0.000 0.784 232 G HN 0.626 nan 8.290 nan 0.000 0.507 233 N N 0.491 119.217 118.700 0.045 0.000 2.401 233 N HA 0.316 5.389 4.740 0.555 0.000 0.255 233 N C -0.671 174.859 175.510 0.034 0.000 1.110 233 N CA -1.840 51.238 53.050 0.047 0.000 0.949 233 N CB 1.371 39.911 38.487 0.090 0.000 1.110 233 N HN 0.046 nan 8.380 nan 0.000 0.490 234 P HA -0.015 nan 4.420 nan 0.000 0.220 234 P C 0.983 178.267 177.300 -0.027 0.000 1.148 234 P CA 0.859 63.952 63.100 -0.012 0.000 0.803 234 P CB 0.450 32.139 31.700 -0.019 0.000 0.782 235 R N -2.188 118.289 120.500 -0.039 0.000 2.236 235 R HA 0.055 4.728 4.340 0.555 0.000 0.208 235 R C 0.226 176.503 176.300 -0.039 0.000 1.036 235 R CA 0.652 56.703 56.100 -0.081 0.000 1.001 235 R CB -0.401 29.805 30.300 -0.156 0.000 0.896 235 R HN 0.247 nan 8.270 nan 0.000 0.464 236 Y N 0.231 120.468 120.300 -0.106 0.000 2.516 236 Y HA 0.315 5.198 4.550 0.554 0.000 0.329 236 Y C -2.206 173.675 175.900 -0.031 0.000 1.095 236 Y CA -3.552 54.511 58.100 -0.063 0.000 1.213 236 Y CB 1.216 39.669 38.460 -0.012 0.000 1.109 236 Y HN -0.118 nan 8.280 nan 0.000 0.630 237 P HA -0.137 nan 4.420 nan 0.000 0.216 237 P C 0.612 177.973 177.300 0.100 0.000 1.150 237 P CA 1.835 64.931 63.100 -0.007 0.000 0.843 237 P CB 0.286 31.845 31.700 -0.236 0.000 0.787 238 H N -1.729 117.468 119.070 0.213 0.000 2.524 238 H HA 0.211 5.100 4.556 0.554 0.000 0.299 238 H C 1.605 176.956 175.328 0.037 0.000 1.074 238 H CA -0.513 55.617 56.048 0.137 0.000 1.115 238 H CB -0.879 28.971 29.762 0.146 0.000 1.522 238 H HN 0.104 nan 8.280 nan 0.000 0.543 239 L N 0.127 121.293 121.223 -0.095 0.000 2.013 239 L HA -0.202 4.471 4.340 0.555 0.000 0.212 239 L C 1.785 178.652 176.870 -0.006 0.000 1.073 239 L CA 1.557 56.079 54.840 -0.529 0.000 0.753 239 L CB -0.203 41.562 42.059 -0.492 0.000 0.890 239 L HN 0.183 nan 8.230 nan 0.000 0.432 240 I N -0.250 120.395 120.570 0.126 0.000 2.179 240 I HA -0.312 4.191 4.170 0.555 0.000 0.242 240 I C 2.498 178.678 176.117 0.106 0.000 1.088 240 I CA 1.632 63.073 61.300 0.235 0.000 1.357 240 I CB -0.442 37.702 38.000 0.240 0.000 1.051 240 I HN 0.330 nan 8.210 nan 0.000 0.409 241 E N 0.663 120.910 120.200 0.078 0.000 2.085 241 E HA -0.259 4.424 4.350 0.555 0.000 0.194 241 E C 1.753 178.343 176.600 -0.018 0.000 0.994 241 E CA 1.583 57.999 56.400 0.026 0.000 0.801 241 E CB -0.132 29.572 29.700 0.007 0.000 0.743 241 E HN 0.466 nan 8.360 nan 0.000 0.453 242 D N -0.164 120.234 120.400 -0.003 0.000 2.097 242 D HA -0.148 4.825 4.640 0.555 0.000 0.195 242 D C 1.724 177.869 176.300 -0.259 0.000 0.989 242 D CA 1.023 54.984 54.000 -0.065 0.000 0.827 242 D CB -0.399 40.419 40.800 0.030 0.000 0.966 242 D HN 0.217 nan 8.370 nan 0.000 0.456 243 Y N 1.136 121.175 120.300 -0.434 0.000 2.165 243 Y HA -0.165 4.720 4.550 0.559 0.000 0.286 243 Y C 2.521 177.710 175.900 -1.185 0.000 1.155 243 Y CA 1.245 58.797 58.100 -0.914 0.000 1.164 243 Y CB 0.096 37.830 38.460 -1.211 0.000 0.978 243 Y HN -0.102 nan 8.280 nan 0.000 0.513 244 R N -0.195 120.038 120.500 -0.445 0.000 2.081 244 R HA -0.179 4.494 4.340 0.555 0.000 0.235 244 R C 2.314 178.538 176.300 -0.127 0.000 1.131 244 R CA 1.298 57.309 56.100 -0.149 0.000 0.960 244 R CB -0.590 29.718 30.300 0.013 0.000 0.856 244 R HN 0.345 nan 8.270 nan 0.000 0.436 245 R N 0.542 120.953 120.500 -0.148 0.000 2.096 245 R HA -0.052 4.621 4.340 0.555 0.000 0.235 245 R C 2.146 178.370 176.300 -0.128 0.000 1.127 245 R CA 1.527 57.570 56.100 -0.094 0.000 0.968 245 R CB 0.026 30.287 30.300 -0.065 0.000 0.861 245 R HN 0.108 nan 8.270 nan 0.000 0.440 246 S N 0.387 115.925 115.700 -0.270 0.000 2.383 246 S HA -0.093 4.710 4.470 0.555 0.000 0.227 246 S C 1.539 176.028 174.600 -0.185 0.000 1.026 246 S CA 1.081 59.117 58.200 -0.273 0.000 0.981 246 S CB -0.260 62.685 63.200 -0.425 0.000 0.818 246 S HN 0.223 nan 8.310 nan 0.000 0.472 247 F N 2.127 122.015 119.950 -0.103 0.000 2.095 247 F HA -0.077 4.783 4.527 0.555 0.000 0.298 247 F C 2.625 178.384 175.800 -0.068 0.000 1.104 247 F CA 0.429 58.367 58.000 -0.104 0.000 1.232 247 F CB -1.382 37.550 39.000 -0.114 0.000 0.987 247 F HN 0.186 nan 8.300 nan 0.000 0.475 248 A N -0.438 122.455 122.820 0.123 0.000 1.902 248 A HA -0.171 4.482 4.320 0.555 0.000 0.217 248 A C 2.275 179.878 177.584 0.031 0.000 1.181 248 A CA 2.262 54.336 52.037 0.062 0.000 0.623 248 A CB -1.351 17.673 19.000 0.039 0.000 0.818 248 A HN 0.374 nan 8.150 nan 0.000 0.443 249 T N -0.299 114.261 114.554 0.011 0.000 2.708 249 T HA -0.124 4.559 4.350 0.555 0.000 0.266 249 T C 1.872 176.568 174.700 -0.006 0.000 1.037 249 T CA 1.637 63.737 62.100 0.001 0.000 1.146 249 T CB -0.430 68.438 68.868 -0.000 0.000 0.865 249 T HN 0.158 nan 8.240 nan 0.000 0.435 250 V N 1.444 121.369 119.914 0.019 0.000 2.407 250 V HA -0.167 4.286 4.120 0.555 0.000 0.248 250 V C 2.594 178.714 176.094 0.044 0.000 1.055 250 V CA 1.560 63.888 62.300 0.046 0.000 1.049 250 V CB -0.590 31.297 31.823 0.106 0.000 0.662 250 V HN 0.391 nan 8.190 nan 0.000 0.455 251 R N 0.076 120.602 120.500 0.043 0.000 2.105 251 R HA -0.028 4.645 4.340 0.555 0.000 0.239 251 R C 1.200 177.506 176.300 0.010 0.000 1.135 251 R CA 1.207 57.326 56.100 0.032 0.000 0.967 251 R CB -0.288 30.029 30.300 0.030 0.000 0.861 251 R HN 0.559 nan 8.270 nan 0.000 0.442 255 P HA 0.044 nan 4.420 nan 0.000 0.264 255 P C -0.583 176.682 177.300 -0.058 0.000 1.229 255 P CA 0.027 63.101 63.100 -0.043 0.000 0.780 255 P CB 0.517 32.210 31.700 -0.011 0.000 0.808 256 c N 4.739 123.312 118.600 -0.046 0.000 3.452 256 c HA 0.167 5.070 4.570 0.555 0.000 0.251 256 c C 1.180 175.252 174.090 -0.029 0.000 1.160 256 c CA -0.477 55.827 56.329 -0.042 0.000 1.328 256 c CB -0.624 41.874 42.510 -0.020 0.000 1.819 256 c HN 0.508 nan 8.230 nan 0.000 0.543 257 D N 1.030 121.404 120.400 -0.044 0.000 2.137 257 D HA 0.054 5.027 4.640 0.555 0.000 0.202 257 D C 0.600 176.894 176.300 -0.010 0.000 0.970 257 D CA 1.409 55.391 54.000 -0.029 0.000 0.837 257 D CB 0.477 41.253 40.800 -0.040 0.000 0.981 257 D HN 0.402 nan 8.370 nan 0.000 0.475 258 V N 1.736 121.641 119.914 -0.015 0.000 2.525 258 V HA 0.254 4.707 4.120 0.555 0.000 0.299 258 V C -0.622 175.506 176.094 0.056 0.000 1.034 258 V CA -0.957 61.376 62.300 0.056 0.000 0.863 258 V CB 2.344 34.212 31.823 0.075 0.000 0.999 258 V HN -0.052 nan 8.190 nan 0.000 0.423 259 L N 6.904 128.213 121.223 0.143 0.000 2.295 259 L HA 0.812 5.485 4.340 0.555 0.000 0.285 259 L C -1.041 175.950 176.870 0.201 0.000 1.035 259 L CA 0.303 55.214 54.840 0.118 0.000 0.806 259 L CB 1.239 43.343 42.059 0.076 0.000 1.214 259 L HN 0.535 nan 8.230 nan 0.000 0.426 260 L N 3.546 124.812 121.223 0.073 0.000 2.371 260 L HA 0.827 5.500 4.340 0.555 0.000 0.262 260 L C -0.197 176.721 176.870 0.080 0.000 1.006 260 L CA -0.293 54.535 54.840 -0.020 0.000 0.818 260 L CB 2.506 44.486 42.059 -0.131 0.000 1.354 260 L HN 0.774 nan 8.230 nan 0.000 0.415 261 T N -2.532 112.029 114.554 0.012 0.000 2.906 261 T HA 0.509 5.192 4.350 0.555 0.000 0.295 261 T C -2.447 172.295 174.700 0.069 0.000 1.061 261 T CA -2.002 60.044 62.100 -0.090 0.000 1.000 261 T CB 2.131 70.853 68.868 -0.243 0.000 1.103 261 T HN 0.228 nan 8.240 nan 0.000 0.486 262 P HA -0.137 nan 4.420 nan 0.000 0.215 262 P C 0.294 177.546 177.300 -0.079 0.000 1.163 262 P CA 1.286 64.350 63.100 -0.060 0.000 0.894 262 P CB -0.091 31.313 31.700 -0.493 0.000 0.791 263 H N -1.067 118.023 119.070 0.035 0.000 2.705 263 H HA 0.121 5.011 4.556 0.556 0.000 0.291 263 H C -1.366 173.931 175.328 -0.052 0.000 1.085 263 H CA -1.758 54.263 56.048 -0.044 0.000 1.357 263 H CB 0.838 30.565 29.762 -0.058 0.000 1.419 263 H HN 0.145 nan 8.280 nan 0.000 0.462 264 P HA -0.146 nan 4.420 nan 0.000 0.218 264 P C 1.656 178.942 177.300 -0.023 0.000 1.148 264 P CA 1.138 64.155 63.100 -0.139 0.000 0.822 264 P CB 0.049 31.407 31.700 -0.571 0.000 0.784 265 G N 0.479 109.286 108.800 0.012 0.000 2.462 265 G HA2 -0.216 4.077 3.960 0.555 0.000 0.220 265 G HA3 -0.216 4.077 3.960 0.555 0.000 0.220 265 G C 1.763 176.711 174.900 0.080 0.000 1.121 265 G CA 0.861 45.991 45.100 0.051 0.000 0.758 265 G HN 0.380 nan 8.290 nan 0.000 0.559 266 A N 0.912 123.790 122.820 0.096 0.000 2.015 266 A HA 0.084 4.737 4.320 0.555 0.000 0.219 266 A C 2.414 180.055 177.584 0.095 0.000 1.163 266 A CA 2.082 54.204 52.037 0.141 0.000 0.646 266 A CB -0.279 18.837 19.000 0.192 0.000 0.806 266 A HN 0.728 nan 8.150 nan 0.000 0.448 267 S N -1.443 114.263 115.700 0.010 0.000 2.575 267 S HA 0.181 4.984 4.470 0.555 0.000 0.237 267 S C 0.352 175.019 174.600 0.112 0.000 0.975 267 S CA 0.025 58.239 58.200 0.022 0.000 0.960 267 S CB -0.540 62.660 63.200 -0.000 0.000 0.822 267 S HN 0.520 nan 8.310 nan 0.000 0.472 268 N N 0.928 119.676 118.700 0.079 0.000 2.725 268 N HA -0.136 4.937 4.740 0.555 0.000 0.251 268 N C -1.420 174.062 175.510 -0.047 0.000 1.031 268 N CA 0.649 53.708 53.050 0.015 0.000 0.720 268 N CB -0.996 37.479 38.487 -0.020 0.000 0.930 268 N HN 0.628 nan 8.380 nan 0.000 0.543 269 W N 0.286 121.492 121.300 -0.155 0.000 2.381 269 W HA 0.316 5.312 4.660 0.560 0.000 0.329 269 W C 0.714 177.076 176.519 -0.263 0.000 1.157 269 W CA -0.063 57.148 57.345 -0.223 0.000 1.240 269 W CB 0.713 29.946 29.460 -0.378 0.000 1.199 269 W HN 0.032 nan 8.180 nan 0.000 0.579 270 D N 1.665 122.089 120.400 0.040 0.000 2.412 270 D HA 0.113 5.086 4.640 0.555 0.000 0.276 270 D C 0.355 176.759 176.300 0.174 0.000 1.196 270 D CA -0.503 53.520 54.000 0.038 0.000 0.905 270 D CB 0.071 40.887 40.800 0.027 0.000 1.081 270 D HN 0.204 nan 8.370 nan 0.000 0.502 271 Y N 1.624 122.052 120.300 0.213 0.000 2.315 271 Y HA -0.090 4.792 4.550 0.554 0.000 0.288 271 Y C 2.384 178.364 175.900 0.133 0.000 1.154 271 Y CA 1.141 59.353 58.100 0.187 0.000 1.229 271 Y CB -0.782 37.758 38.460 0.134 0.000 0.980 271 Y HN 0.509 nan 8.280 nan 0.000 0.540 272 A N -0.265 122.706 122.820 0.252 0.000 2.121 272 A HA 0.070 4.723 4.320 0.555 0.000 0.218 272 A C 2.339 180.001 177.584 0.131 0.000 1.154 272 A CA 1.193 53.329 52.037 0.165 0.000 0.679 272 A CB -0.849 18.226 19.000 0.125 0.000 0.795 272 A HN 0.325 nan 8.150 nan 0.000 0.458 273 A N -1.423 121.477 122.820 0.134 0.000 2.235 273 A HA 0.418 5.071 4.320 0.555 0.000 0.208 273 A C 1.904 179.546 177.584 0.097 0.000 1.172 273 A CA 1.334 53.427 52.037 0.093 0.000 0.786 273 A CB -1.048 17.989 19.000 0.062 0.000 0.804 273 A HN 1.824 nan 8.150 nan 0.000 0.479 274 G N -0.403 108.479 108.800 0.137 0.000 2.574 274 G HA2 -0.203 4.090 3.960 0.555 0.000 0.301 274 G HA3 -0.203 4.090 3.960 0.555 0.000 0.301 274 G C 1.532 176.499 174.900 0.112 0.000 1.166 274 G CA 1.401 46.575 45.100 0.123 0.000 0.971 274 G HN 1.476 nan 8.290 nan 0.000 0.542 275 A N -0.069 122.793 122.820 0.070 0.000 2.070 275 A HA 0.139 4.792 4.320 0.555 0.000 0.220 275 A C 2.108 179.706 177.584 0.024 0.000 1.159 275 A CA 2.052 54.115 52.037 0.045 0.000 0.656 275 A CB -0.211 18.805 19.000 0.026 0.000 0.800 275 A HN 0.571 nan 8.150 nan 0.000 0.453 276 R N -0.815 119.696 120.500 0.018 0.000 2.609 276 R HA 0.367 5.040 4.340 0.555 0.000 0.326 276 R C 1.549 177.822 176.300 -0.045 0.000 1.090 276 R CA 0.482 56.565 56.100 -0.029 0.000 1.072 276 R CB 0.018 30.300 30.300 -0.030 0.000 1.330 276 R HN 0.429 nan 8.270 nan 0.000 0.572 277 A N 1.126 123.966 122.820 0.033 0.000 1.908 277 A HA -0.034 4.619 4.320 0.555 0.000 0.218 277 A C 1.288 178.728 177.584 -0.241 0.000 1.181 277 A CA 1.651 53.753 52.037 0.108 0.000 0.627 277 A CB -0.206 19.072 19.000 0.463 0.000 0.818 277 A HN 0.395 nan 8.150 nan 0.000 0.445 286 K N 1.041 121.282 120.400 -0.266 0.000 2.514 286 K HA 0.575 5.228 4.320 0.555 0.000 0.207 286 K C 0.306 176.761 176.600 -0.242 0.000 1.035 286 K CA 0.407 56.574 56.287 -0.200 0.000 1.113 286 K CB 1.168 33.587 32.500 -0.134 0.000 0.846 286 K HN 0.508 nan 8.250 nan 0.000 0.491 287 A N 1.462 124.042 122.820 -0.401 0.000 2.520 287 A HA 0.170 4.823 4.320 0.555 0.000 0.245 287 A C 0.222 177.714 177.584 -0.154 0.000 1.072 287 A CA -0.198 51.588 52.037 -0.417 0.000 0.761 287 A CB 0.022 18.545 19.000 -0.794 0.000 1.004 287 A HN 0.316 nan 8.150 nan 0.000 0.499 288 L N 1.929 123.124 121.223 -0.048 0.000 2.464 288 L HA 0.268 4.941 4.340 0.555 0.000 0.264 288 L C 1.400 178.295 176.870 0.042 0.000 1.199 288 L CA -0.277 54.573 54.840 0.016 0.000 0.818 288 L CB 0.454 42.558 42.059 0.075 0.000 1.102 288 L HN 0.902 nan 8.230 nan 0.000 0.473 289 T N -2.938 111.646 114.554 0.049 0.000 2.874 289 T HA 0.124 4.807 4.350 0.555 0.000 0.281 289 T C 1.196 175.959 174.700 0.106 0.000 0.994 289 T CA -0.941 61.193 62.100 0.057 0.000 1.015 289 T CB 1.187 70.076 68.868 0.035 0.000 1.028 289 T HN 0.643 nan 8.240 nan 0.000 0.523 290 c N 0.997 119.656 118.600 0.098 0.000 2.401 290 c HA -0.057 4.846 4.570 0.555 0.000 0.276 290 c C 2.794 176.974 174.090 0.151 0.000 1.233 290 c CA 1.226 57.644 56.329 0.149 0.000 1.753 290 c CB -1.206 41.355 42.510 0.085 0.000 2.029 290 c HN 1.116 nan 8.230 nan 0.000 0.478 291 K N 1.739 122.188 120.400 0.083 0.000 2.026 291 K HA -0.076 4.577 4.320 0.555 0.000 0.208 291 K C 2.030 178.659 176.600 0.049 0.000 1.048 291 K CA 2.119 58.437 56.287 0.051 0.000 0.929 291 K CB -0.646 31.870 32.500 0.027 0.000 0.713 291 K HN 0.368 nan 8.250 nan 0.000 0.439 292 A N -0.481 122.378 122.820 0.065 0.000 1.930 292 A HA -0.138 4.515 4.320 0.555 0.000 0.217 292 A C 2.200 179.841 177.584 0.096 0.000 1.175 292 A CA 1.534 53.605 52.037 0.057 0.000 0.627 292 A CB -0.977 18.054 19.000 0.052 0.000 0.815 292 A HN 0.542 nan 8.150 nan 0.000 0.443 293 Y N 0.875 121.182 120.300 0.012 0.000 2.097 293 Y HA -0.140 4.743 4.550 0.554 0.000 0.282 293 Y C 2.633 178.545 175.900 0.020 0.000 1.152 293 Y CA 1.309 59.425 58.100 0.026 0.000 1.136 293 Y CB -0.837 37.651 38.460 0.047 0.000 0.975 293 Y HN 0.291 nan 8.280 nan 0.000 0.498 294 A N 0.145 122.891 122.820 -0.124 0.000 1.902 294 A HA -0.184 4.469 4.320 0.555 0.000 0.217 294 A C 1.987 179.415 177.584 -0.259 0.000 1.181 294 A CA 1.961 53.879 52.037 -0.199 0.000 0.623 294 A CB -0.928 18.062 19.000 -0.017 0.000 0.818 294 A HN 0.538 nan 8.150 nan 0.000 0.443 295 D N 0.125 120.430 120.400 -0.158 0.000 2.104 295 D HA -0.085 4.888 4.640 0.555 0.000 0.194 295 D C 2.242 178.426 176.300 -0.194 0.000 0.994 295 D CA 1.666 55.565 54.000 -0.169 0.000 0.830 295 D CB -0.471 40.279 40.800 -0.085 0.000 0.959 295 D HN 0.420 nan 8.370 nan 0.000 0.452 296 A N 0.885 123.623 122.820 -0.137 0.000 1.902 296 A HA -0.029 4.624 4.320 0.555 0.000 0.217 296 A C 2.302 179.789 177.584 -0.163 0.000 1.181 296 A CA 2.216 54.189 52.037 -0.107 0.000 0.623 296 A CB -0.708 18.276 19.000 -0.027 0.000 0.818 296 A HN 0.237 nan 8.150 nan 0.000 0.443 297 A N -0.332 122.336 122.820 -0.253 0.000 1.902 297 A HA -0.183 4.470 4.320 0.555 0.000 0.217 297 A C 2.022 179.360 177.584 -0.410 0.000 1.181 297 A CA 1.866 53.755 52.037 -0.247 0.000 0.623 297 A CB -0.537 18.314 19.000 -0.249 0.000 0.818 297 A HN 0.664 nan 8.150 nan 0.000 0.443 298 E N -0.816 118.858 120.200 -0.877 0.000 2.106 298 E HA -0.217 4.466 4.350 0.555 0.000 0.192 298 E C 2.114 178.504 176.600 -0.350 0.000 0.984 298 E CA 1.163 56.907 56.400 -1.094 0.000 0.806 298 E CB -0.072 28.920 29.700 -1.180 0.000 0.750 298 E HN 0.531 nan 8.360 nan 0.000 0.458 299 Q N 0.726 120.378 119.800 -0.247 0.000 2.084 299 Q HA -0.151 4.522 4.340 0.555 0.000 0.202 299 Q C 2.030 177.987 176.000 -0.072 0.000 0.978 299 Q CA 1.306 57.036 55.803 -0.122 0.000 0.844 299 Q CB -0.186 28.491 28.738 -0.101 0.000 0.898 299 Q HN 0.309 nan 8.270 nan 0.000 0.426 300 K N -0.159 120.202 120.400 -0.064 0.000 2.026 300 K HA -0.138 4.515 4.320 0.555 0.000 0.208 300 K C 2.043 178.636 176.600 -0.012 0.000 1.048 300 K CA 1.154 57.423 56.287 -0.030 0.000 0.929 300 K CB -0.381 32.113 32.500 -0.011 0.000 0.713 300 K HN 0.073 nan 8.250 nan 0.000 0.439 301 F N 2.929 122.802 119.950 -0.129 0.000 2.091 301 F HA -0.279 4.582 4.527 0.557 0.000 0.299 301 F C 1.748 177.491 175.800 -0.094 0.000 1.103 301 F CA 1.799 59.735 58.000 -0.107 0.000 1.228 301 F CB -0.176 38.826 39.000 0.005 0.000 0.984 301 F HN 0.042 nan 8.300 nan 0.000 0.477 302 D N -0.027 120.413 120.400 0.067 0.000 2.123 302 D HA -0.149 4.824 4.640 0.555 0.000 0.196 302 D C 2.474 178.718 176.300 -0.092 0.000 0.992 302 D CA 1.477 55.472 54.000 -0.008 0.000 0.833 302 D CB -1.130 39.678 40.800 0.014 0.000 0.954 302 D HN 0.452 nan 8.370 nan 0.000 0.455 303 G N 0.511 109.259 108.800 -0.087 0.000 2.418 303 G HA2 -0.302 3.991 3.960 0.555 0.000 0.217 303 G HA3 -0.302 3.991 3.960 0.555 0.000 0.217 303 G C 1.542 176.366 174.900 -0.126 0.000 1.158 303 G CA 0.648 45.695 45.100 -0.088 0.000 0.771 303 G HN 0.308 nan 8.290 nan 0.000 0.545 304 Q N -0.680 119.008 119.800 -0.187 0.000 2.084 304 Q HA -0.031 4.642 4.340 0.555 0.000 0.202 304 Q C 2.493 178.335 176.000 -0.264 0.000 0.978 304 Q CA 1.000 56.665 55.803 -0.231 0.000 0.844 304 Q CB -0.268 28.281 28.738 -0.316 0.000 0.898 304 Q HN 0.401 nan 8.270 nan 0.000 0.426 305 L N 0.665 121.677 121.223 -0.351 0.000 2.083 305 L HA -0.104 4.569 4.340 0.555 0.000 0.209 305 L C 2.127 178.904 176.870 -0.155 0.000 1.083 305 L CA 1.915 56.578 54.840 -0.295 0.000 0.752 305 L CB -0.794 41.074 42.059 -0.319 0.000 0.899 305 L HN 0.129 nan 8.230 nan 0.000 0.433 306 A N -0.651 122.097 122.820 -0.121 0.000 1.877 306 A HA -0.239 4.414 4.320 0.555 0.000 0.216 306 A C 2.339 179.881 177.584 -0.069 0.000 1.186 306 A CA 1.940 53.931 52.037 -0.076 0.000 0.620 306 A CB -0.486 18.478 19.000 -0.060 0.000 0.822 306 A HN 0.445 nan 8.150 nan 0.000 0.443 307 K N -0.465 119.888 120.400 -0.079 0.000 2.057 307 K HA -0.168 4.485 4.320 0.555 0.000 0.207 307 K C 2.103 178.667 176.600 -0.060 0.000 1.049 307 K CA 1.590 57.839 56.287 -0.063 0.000 0.931 307 K CB -0.123 32.338 32.500 -0.065 0.000 0.714 307 K HN 0.686 nan 8.250 nan 0.000 0.440 308 E N 0.048 120.201 120.200 -0.080 0.000 2.110 308 E HA -0.149 4.534 4.350 0.555 0.000 0.193 308 E C 1.355 177.926 176.600 -0.049 0.000 0.988 308 E CA 1.360 57.719 56.400 -0.068 0.000 0.804 308 E CB 0.141 29.784 29.700 -0.095 0.000 0.745 308 E HN 0.209 nan 8.360 nan 0.000 0.458 309 T N 0.394 114.917 114.554 -0.052 0.000 2.946 309 T HA -0.046 4.637 4.350 0.555 0.000 0.271 309 T C 0.447 175.131 174.700 -0.025 0.000 1.104 309 T CA 0.864 62.943 62.100 -0.035 0.000 1.114 309 T CB -0.025 68.823 68.868 -0.034 0.000 0.867 309 T HN 0.187 nan 8.240 nan 0.000 0.513 310 A N 1.108 123.912 122.820 -0.027 0.000 2.280 310 A HA 0.700 5.353 4.320 0.555 0.000 0.320 310 A C 0.526 178.099 177.584 -0.018 0.000 1.366 310 A CA -0.475 51.550 52.037 -0.020 0.000 0.938 310 A CB 0.539 19.527 19.000 -0.020 0.000 1.157 310 A HN 0.378 nan 8.150 nan 0.000 0.536 311 G N 0.000 108.792 108.800 -0.013 0.000 5.446 311 G HA2 0.000 4.293 3.960 0.555 0.000 0.244 311 G HA3 0.000 4.293 3.960 0.555 0.000 0.244 311 G CA 0.000 45.093 45.100 -0.011 0.000 0.502 311 G HN 0.000 nan 8.290 nan 0.000 0.925