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 3e4b_1_D DATA FIRST_RESID 22 DATA SEQUENCE AQQNYQQLAE LGYSEAQVGL XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXQQQ ISQWQAAGYP EAGLAQVLLY RTQGTYDQHL DDVERIcKAA DATA SEQUENCE LNTTDIcYVE LATVYQKXXQ PEQQAELLKQ MEAGVSRGTV TAQRVDSVAR DATA SEQUENCE VLGDATLGTP DEKTAQALLE KIAPGYPASW VSLAQLLYDF PELGDVEQMM DATA SEQUENCE KYLDNGRAAD QPRAELLLGK LYYEGKWVPA DAKAAEAHFE KAVGREVAAD DATA SEQUENCE YYLGQIYRRG YLGKVYPQKA LDHLLTAARN GQNSADFAIA QLFSQGKGTK DATA SEQUENCE PDPLNAYVFS QLAKAXXTPE ANDLATQLEA PLTPAQRAEG QRLVQQELAA DATA SEQUENCE RGTXXQSTL 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 22 A HA 0.000 nan 4.320 nan 0.000 0.244 22 A C 0.000 177.537 177.584 -0.078 0.000 1.274 22 A CA 0.000 51.951 52.037 -0.143 0.000 0.836 22 A CB 0.000 19.041 19.000 0.069 0.000 0.831 23 Q N -0.071 119.815 119.800 0.142 0.000 2.077 23 Q HA -0.306 4.033 4.340 -0.002 0.000 0.206 23 Q C 2.079 178.126 176.000 0.078 0.000 0.989 23 Q CA 2.967 58.888 55.803 0.198 0.000 0.853 23 Q CB -1.148 27.656 28.738 0.110 0.000 0.907 23 Q HN 0.839 nan 8.270 nan 0.000 0.418 24 Q N -0.417 119.387 119.800 0.006 0.000 2.248 24 Q HA -0.203 4.136 4.340 -0.002 0.000 0.208 24 Q C 1.757 177.720 176.000 -0.061 0.000 0.984 24 Q CA 1.680 57.468 55.803 -0.026 0.000 0.875 24 Q CB -0.040 28.677 28.738 -0.036 0.000 0.910 24 Q HN 0.724 nan 8.270 nan 0.000 0.433 25 N N -1.143 117.477 118.700 -0.135 0.000 2.278 25 N HA -0.068 4.670 4.740 -0.002 0.000 0.181 25 N C 1.449 176.843 175.510 -0.193 0.000 1.023 25 N CA 0.789 53.713 53.050 -0.210 0.000 0.862 25 N CB -0.181 38.113 38.487 -0.321 0.000 1.003 25 N HN 0.242 nan 8.380 nan 0.000 0.431 26 Y N 2.451 122.721 120.300 -0.051 0.000 2.014 26 Y HA -0.184 4.365 4.550 -0.002 0.000 0.270 26 Y C 2.547 178.424 175.900 -0.037 0.000 1.145 26 Y CA 1.325 59.398 58.100 -0.045 0.000 1.106 26 Y CB -0.813 37.633 38.460 -0.024 0.000 0.968 26 Y HN 0.047 nan 8.280 nan 0.000 0.484 27 Q N 0.190 120.088 119.800 0.162 0.000 2.268 27 Q HA -0.267 4.072 4.340 -0.002 0.000 0.210 27 Q C 2.126 178.148 176.000 0.037 0.000 0.988 27 Q CA 1.717 57.568 55.803 0.081 0.000 0.883 27 Q CB -0.714 28.058 28.738 0.057 0.000 0.911 27 Q HN 0.674 nan 8.270 nan 0.000 0.430 28 Q N -0.251 119.549 119.800 0.000 0.000 2.172 28 Q HA -0.019 4.320 4.340 -0.002 0.000 0.200 28 Q C 1.988 177.965 176.000 -0.039 0.000 0.964 28 Q CA 0.436 56.222 55.803 -0.029 0.000 0.855 28 Q CB 0.185 28.885 28.738 -0.063 0.000 0.918 28 Q HN 0.375 nan 8.270 nan 0.000 0.444 29 L N -0.349 120.835 121.223 -0.065 0.000 2.049 29 L HA -0.029 4.309 4.340 -0.002 0.000 0.203 29 L C 2.536 179.456 176.870 0.084 0.000 1.074 29 L CA 0.858 55.628 54.840 -0.116 0.000 0.749 29 L CB -0.578 41.312 42.059 -0.283 0.000 0.907 29 L HN 0.206 nan 8.230 nan 0.000 0.439 30 A N 0.008 122.891 122.820 0.104 0.000 1.948 30 A HA -0.254 4.065 4.320 -0.002 0.000 0.220 30 A C 2.094 179.742 177.584 0.106 0.000 1.177 30 A CA 1.921 54.034 52.037 0.127 0.000 0.636 30 A CB -0.491 18.569 19.000 0.100 0.000 0.815 30 A HN 0.484 nan 8.150 nan 0.000 0.449 31 E N -1.191 119.056 120.200 0.078 0.000 2.285 31 E HA -0.013 4.335 4.350 -0.002 0.000 0.194 31 E C 1.721 178.366 176.600 0.074 0.000 0.997 31 E CA 0.680 57.118 56.400 0.064 0.000 0.845 31 E CB -0.097 29.627 29.700 0.040 0.000 0.782 31 E HN 0.410 nan 8.360 nan 0.000 0.491 32 L N -1.211 120.072 121.223 0.100 0.000 2.446 32 L HA 0.225 4.564 4.340 -0.002 0.000 0.219 32 L C 1.500 178.463 176.870 0.156 0.000 1.116 32 L CA 1.428 56.340 54.840 0.121 0.000 0.844 32 L CB 0.111 42.249 42.059 0.132 0.000 0.970 32 L HN 0.544 nan 8.230 nan 0.000 0.457 33 G N -3.382 105.525 108.800 0.179 0.000 3.006 33 G HA2 -0.176 3.782 3.960 -0.002 0.000 0.195 33 G HA3 -0.176 3.782 3.960 -0.002 0.000 0.195 33 G C -0.045 174.915 174.900 0.100 0.000 1.034 33 G CA -0.068 45.097 45.100 0.108 0.000 0.807 33 G HN 0.313 nan 8.290 nan 0.000 0.469 34 Y N 3.416 123.733 120.300 0.030 0.000 2.969 34 Y HA 0.284 4.832 4.550 -0.002 0.000 0.339 34 Y C 1.730 177.648 175.900 0.031 0.000 1.272 34 Y CA 0.572 58.691 58.100 0.033 0.000 1.577 34 Y CB 0.374 38.860 38.460 0.044 0.000 1.234 34 Y HN 0.476 nan 8.280 nan 0.000 0.590 35 S N 1.685 117.424 115.700 0.066 0.000 2.632 35 S HA 0.150 4.619 4.470 -0.002 0.000 0.267 35 S C 1.255 175.903 174.600 0.080 0.000 1.193 35 S CA -0.118 58.114 58.200 0.053 0.000 1.003 35 S CB 0.875 64.078 63.200 0.005 0.000 1.073 35 S HN 0.807 nan 8.310 nan 0.000 0.553 36 E N 0.703 120.932 120.200 0.047 0.000 1.998 36 E HA -0.076 4.273 4.350 -0.002 0.000 0.195 36 E C 2.252 178.875 176.600 0.038 0.000 0.994 36 E CA 0.885 57.308 56.400 0.038 0.000 0.835 36 E CB -0.848 28.862 29.700 0.016 0.000 0.786 36 E HN 0.771 nan 8.360 nan 0.000 0.467 37 A N 0.532 123.364 122.820 0.020 0.000 2.054 37 A HA -0.298 4.020 4.320 -0.002 0.000 0.223 37 A C 1.999 179.598 177.584 0.025 0.000 1.169 37 A CA 2.137 54.181 52.037 0.013 0.000 0.655 37 A CB -0.721 18.279 19.000 0.000 0.000 0.812 37 A HN 0.485 nan 8.150 nan 0.000 0.462 38 Q N -1.019 118.807 119.800 0.045 0.000 2.444 38 Q HA 0.083 4.422 4.340 -0.002 0.000 0.206 38 Q C 1.667 177.759 176.000 0.154 0.000 0.948 38 Q CA 0.938 56.783 55.803 0.072 0.000 0.946 38 Q CB 0.143 28.900 28.738 0.032 0.000 1.027 38 Q HN 0.781 nan 8.270 nan 0.000 0.513 39 V N -5.468 114.533 119.914 0.145 0.000 2.996 39 V HA 0.532 4.650 4.120 -0.002 0.000 0.235 39 V C 0.704 176.868 176.094 0.117 0.000 1.205 39 V CA 0.471 62.872 62.300 0.169 0.000 1.225 39 V CB 0.773 32.721 31.823 0.209 0.000 0.995 39 V HN 0.046 nan 8.190 nan 0.000 0.484 40 G N -0.503 108.341 108.800 0.073 0.000 1.932 40 G HA2 0.667 4.626 3.960 -0.002 0.000 0.260 40 G HA3 0.667 4.626 3.960 -0.002 0.000 0.260 40 G C -1.118 173.785 174.900 0.004 0.000 1.708 40 G CA 0.295 45.418 45.100 0.037 0.000 0.912 40 G HN 1.840 nan 8.290 nan 0.000 0.710 130 Q N -0.459 119.277 119.800 -0.107 0.000 2.369 130 Q HA 0.292 4.631 4.340 -0.002 0.000 0.254 130 Q C 1.782 177.652 176.000 -0.218 0.000 0.858 130 Q CA 1.218 56.949 55.803 -0.119 0.000 0.961 130 Q CB 0.221 28.902 28.738 -0.095 0.000 1.119 130 Q HN 0.483 nan 8.270 nan 0.000 0.538 131 Q N -0.065 119.554 119.800 -0.303 0.000 2.369 131 Q HA 0.173 4.511 4.340 -0.002 0.000 0.206 131 Q C 1.491 176.922 176.000 -0.949 0.000 0.963 131 Q CA 1.265 56.714 55.803 -0.590 0.000 0.894 131 Q CB -0.158 28.258 28.738 -0.536 0.000 0.965 131 Q HN 0.773 nan 8.270 nan 0.000 0.475 132 I N -1.494 118.829 120.570 -0.412 0.000 2.927 132 I HA -0.048 4.121 4.170 -0.002 0.000 0.268 132 I C 1.739 177.889 176.117 0.055 0.000 1.153 132 I CA 0.422 61.706 61.300 -0.025 0.000 1.459 132 I CB 0.024 38.113 38.000 0.147 0.000 1.149 132 I HN -0.046 nan 8.210 nan 0.000 0.443 133 S N 0.757 116.439 115.700 -0.030 0.000 2.447 133 S HA -0.210 4.259 4.470 -0.002 0.000 0.233 133 S C 2.288 176.892 174.600 0.008 0.000 1.006 133 S CA 1.576 59.781 58.200 0.008 0.000 0.957 133 S CB -0.394 62.796 63.200 -0.017 0.000 0.773 133 S HN 0.605 nan 8.310 nan 0.000 0.507 134 Q N 0.077 119.825 119.800 -0.087 0.000 2.172 134 Q HA -0.041 4.298 4.340 -0.002 0.000 0.200 134 Q C 1.795 177.850 176.000 0.092 0.000 0.964 134 Q CA 1.143 56.895 55.803 -0.084 0.000 0.855 134 Q CB -0.890 27.699 28.738 -0.249 0.000 0.918 134 Q HN 0.756 nan 8.270 nan 0.000 0.444 135 W N 0.991 122.359 121.300 0.112 0.000 2.481 135 W HA -0.042 4.619 4.660 0.001 0.000 0.293 135 W C 2.371 179.019 176.519 0.216 0.000 1.201 135 W CA 1.087 58.569 57.345 0.229 0.000 1.328 135 W CB -0.382 29.162 29.460 0.141 0.000 1.112 135 W HN 0.778 nan 8.180 nan 0.000 0.546 136 Q N -0.180 119.835 119.800 0.358 0.000 2.488 136 Q HA 0.116 4.455 4.340 -0.002 0.000 0.211 136 Q C 1.828 177.898 176.000 0.116 0.000 0.967 136 Q CA 1.340 57.263 55.803 0.200 0.000 0.926 136 Q CB -0.406 28.418 28.738 0.143 0.000 0.992 136 Q HN 0.054 nan 8.270 nan 0.000 0.506 137 A N 1.270 124.160 122.820 0.118 0.000 1.956 137 A HA 0.360 4.679 4.320 -0.002 0.000 0.212 137 A C 2.243 179.843 177.584 0.028 0.000 1.188 137 A CA 0.687 52.757 52.037 0.055 0.000 0.675 137 A CB -0.362 18.664 19.000 0.043 0.000 0.845 137 A HN 0.439 nan 8.150 nan 0.000 0.455 138 A N -1.139 121.719 122.820 0.063 0.000 2.209 138 A HA 0.380 4.699 4.320 -0.002 0.000 0.212 138 A C 1.718 179.119 177.584 -0.305 0.000 1.158 138 A CA 1.249 53.247 52.037 -0.065 0.000 0.742 138 A CB -1.034 18.030 19.000 0.107 0.000 0.790 138 A HN 1.872 nan 8.150 nan 0.000 0.472 139 G N -2.144 106.561 108.800 -0.159 0.000 2.160 139 G HA2 -0.270 3.689 3.960 -0.002 0.000 0.244 139 G HA3 -0.270 3.689 3.960 -0.002 0.000 0.244 139 G C -0.200 174.565 174.900 -0.225 0.000 1.022 139 G CA 0.166 45.162 45.100 -0.174 0.000 0.741 139 G HN 0.416 nan 8.290 nan 0.000 0.508 140 Y N -0.484 119.840 120.300 0.040 0.000 2.319 140 Y HA 0.394 4.941 4.550 -0.004 0.000 0.328 140 Y C -0.337 175.553 175.900 -0.018 0.000 1.133 140 Y CA -1.574 56.523 58.100 -0.006 0.000 1.265 140 Y CB 0.744 39.174 38.460 -0.051 0.000 1.218 140 Y HN 0.012 nan 8.280 nan 0.000 0.508 141 P HA -0.164 nan 4.420 nan 0.000 0.215 141 P C 0.673 177.992 177.300 0.032 0.000 1.157 141 P CA 1.673 64.802 63.100 0.049 0.000 0.868 141 P CB 0.321 32.039 31.700 0.031 0.000 0.788 142 E N -0.451 119.755 120.200 0.011 0.000 2.338 142 E HA -0.078 4.271 4.350 -0.002 0.000 0.197 142 E C 2.029 178.616 176.600 -0.021 0.000 1.007 142 E CA 0.667 57.047 56.400 -0.033 0.000 0.849 142 E CB -0.486 29.152 29.700 -0.103 0.000 0.774 142 E HN 0.154 nan 8.360 nan 0.000 0.506 143 A N 1.511 124.347 122.820 0.026 0.000 1.881 143 A HA -0.255 4.064 4.320 -0.002 0.000 0.219 143 A C 2.487 180.127 177.584 0.094 0.000 1.215 143 A CA 2.123 54.222 52.037 0.103 0.000 0.648 143 A CB -1.568 17.555 19.000 0.206 0.000 0.832 143 A HN 0.410 nan 8.150 nan 0.000 0.455 144 G N -0.794 108.045 108.800 0.064 0.000 2.450 144 G HA2 -0.150 3.809 3.960 -0.002 0.000 0.220 144 G HA3 -0.150 3.809 3.960 -0.002 0.000 0.220 144 G C 1.470 176.392 174.900 0.036 0.000 1.130 144 G CA 1.315 46.441 45.100 0.042 0.000 0.760 144 G HN 0.538 nan 8.290 nan 0.000 0.557 145 L N 1.295 122.540 121.223 0.036 0.000 2.005 145 L HA 0.229 4.567 4.340 -0.002 0.000 0.207 145 L C 3.048 179.962 176.870 0.074 0.000 1.072 145 L CA 2.193 57.066 54.840 0.054 0.000 0.744 145 L CB -0.841 41.244 42.059 0.043 0.000 0.895 145 L HN 0.202 nan 8.230 nan 0.000 0.433 146 A N -1.054 121.802 122.820 0.060 0.000 2.024 146 A HA -0.283 4.036 4.320 -0.002 0.000 0.220 146 A C 2.230 179.868 177.584 0.089 0.000 1.164 146 A CA 1.857 53.942 52.037 0.080 0.000 0.643 146 A CB -0.653 18.403 19.000 0.093 0.000 0.806 146 A HN 0.642 nan 8.150 nan 0.000 0.451 147 Q N -0.371 119.473 119.800 0.074 0.000 2.096 147 Q HA -0.038 4.301 4.340 -0.002 0.000 0.197 147 Q C 1.812 177.800 176.000 -0.020 0.000 0.964 147 Q CA 2.034 57.856 55.803 0.031 0.000 0.838 147 Q CB -0.456 28.299 28.738 0.028 0.000 0.906 147 Q HN 0.302 nan 8.270 nan 0.000 0.444 148 V N 0.480 120.394 119.914 0.001 0.000 2.453 148 V HA -0.181 3.938 4.120 -0.002 0.000 0.247 148 V C 2.283 178.406 176.094 0.049 0.000 1.048 148 V CA 1.305 63.601 62.300 -0.007 0.000 1.049 148 V CB -0.499 31.348 31.823 0.039 0.000 0.672 148 V HN 0.374 nan 8.190 nan 0.000 0.457 149 L N -0.607 120.659 121.223 0.071 0.000 2.081 149 L HA -0.242 4.097 4.340 -0.002 0.000 0.212 149 L C 2.357 179.224 176.870 -0.006 0.000 1.080 149 L CA 1.689 56.549 54.840 0.034 0.000 0.754 149 L CB -0.316 41.767 42.059 0.040 0.000 0.893 149 L HN 0.381 nan 8.230 nan 0.000 0.433 150 L N -1.151 120.067 121.223 -0.009 0.000 1.973 150 L HA -0.266 4.072 4.340 -0.002 0.000 0.208 150 L C 2.982 179.820 176.870 -0.053 0.000 1.073 150 L CA 2.073 56.892 54.840 -0.036 0.000 0.746 150 L CB -0.834 41.198 42.059 -0.044 0.000 0.891 150 L HN 0.332 nan 8.230 nan 0.000 0.433 151 Y N -0.522 119.718 120.300 -0.100 0.000 2.405 151 Y HA -0.319 4.230 4.550 -0.002 0.000 0.282 151 Y C 2.631 178.592 175.900 0.102 0.000 1.182 151 Y CA 2.936 60.967 58.100 -0.115 0.000 1.312 151 Y CB -1.620 36.678 38.460 -0.270 0.000 0.971 151 Y HN 0.539 nan 8.280 nan 0.000 0.560 152 R N -1.128 119.439 120.500 0.111 0.000 2.055 152 R HA -0.044 4.295 4.340 -0.002 0.000 0.221 152 R C 2.353 178.655 176.300 0.003 0.000 1.154 152 R CA 1.525 57.686 56.100 0.103 0.000 0.975 152 R CB -1.689 28.632 30.300 0.035 0.000 0.869 152 R HN 0.541 nan 8.270 nan 0.000 0.437 153 T N 0.930 115.462 114.554 -0.038 0.000 2.929 153 T HA -0.123 4.226 4.350 -0.002 0.000 0.271 153 T C 1.848 176.524 174.700 -0.040 0.000 1.085 153 T CA 1.466 63.529 62.100 -0.062 0.000 1.125 153 T CB -0.060 68.759 68.868 -0.081 0.000 0.874 153 T HN 0.549 nan 8.240 nan 0.000 0.494 154 Q N -0.442 119.344 119.800 -0.024 0.000 2.123 154 Q HA 0.280 4.619 4.340 -0.002 0.000 0.193 154 Q C 1.925 177.929 176.000 0.006 0.000 0.981 154 Q CA 0.982 56.775 55.803 -0.015 0.000 0.833 154 Q CB 0.256 28.979 28.738 -0.026 0.000 0.914 154 Q HN 0.557 nan 8.270 nan 0.000 0.484 155 G N 0.307 109.126 108.800 0.033 0.000 2.370 155 G HA2 -0.173 3.786 3.960 -0.002 0.000 0.174 155 G HA3 -0.173 3.786 3.960 -0.002 0.000 0.174 155 G C 0.699 175.661 174.900 0.105 0.000 1.002 155 G CA 0.387 45.522 45.100 0.059 0.000 0.730 155 G HN 0.353 nan 8.290 nan 0.000 0.497 156 T N -1.857 112.766 114.554 0.114 0.000 3.194 156 T HA 0.135 4.484 4.350 -0.002 0.000 0.251 156 T C 1.656 176.551 174.700 0.324 0.000 1.132 156 T CA 0.840 63.062 62.100 0.204 0.000 1.028 156 T CB -0.074 68.953 68.868 0.265 0.000 0.976 156 T HN 0.347 nan 8.240 nan 0.000 0.535 157 Y N 3.125 123.492 120.300 0.112 0.000 2.096 157 Y HA -0.266 4.283 4.550 -0.002 0.000 0.278 157 Y C 1.731 177.713 175.900 0.135 0.000 1.192 157 Y CA 1.952 60.119 58.100 0.112 0.000 1.143 157 Y CB -0.506 37.982 38.460 0.046 0.000 0.963 157 Y HN 0.258 nan 8.280 nan 0.000 0.505 158 D N -0.539 120.065 120.400 0.340 0.000 2.378 158 D HA -0.141 4.498 4.640 -0.002 0.000 0.222 158 D C 1.706 178.073 176.300 0.112 0.000 0.980 158 D CA 1.049 55.179 54.000 0.216 0.000 0.907 158 D CB -0.030 40.854 40.800 0.140 0.000 0.899 158 D HN 0.642 nan 8.370 nan 0.000 0.527 159 Q N -0.683 119.169 119.800 0.087 0.000 2.304 159 Q HA -0.004 4.335 4.340 -0.002 0.000 0.204 159 Q C 0.744 176.584 176.000 -0.267 0.000 0.936 159 Q CA 0.449 56.178 55.803 -0.123 0.000 0.878 159 Q CB 0.130 28.714 28.738 -0.257 0.000 0.983 159 Q HN 0.408 nan 8.270 nan 0.000 0.516 160 H N 0.564 119.600 119.070 -0.057 0.000 2.645 160 H HA 0.135 4.690 4.556 -0.002 0.000 0.300 160 H C 1.305 176.538 175.328 -0.159 0.000 1.065 160 H CA 0.070 56.051 56.048 -0.111 0.000 1.173 160 H CB -0.265 29.408 29.762 -0.149 0.000 1.383 160 H HN 0.114 nan 8.280 nan 0.000 0.566 161 L N -0.049 121.158 121.223 -0.027 0.000 2.187 161 L HA -0.180 4.159 4.340 -0.002 0.000 0.213 161 L C 1.136 177.986 176.870 -0.034 0.000 1.100 161 L CA 1.204 56.030 54.840 -0.023 0.000 0.765 161 L CB -0.042 42.051 42.059 0.057 0.000 0.904 161 L HN 0.381 nan 8.230 nan 0.000 0.437 162 D N -0.766 119.620 120.400 -0.024 0.000 2.348 162 D HA -0.076 4.562 4.640 -0.002 0.000 0.211 162 D C 1.536 177.822 176.300 -0.022 0.000 0.998 162 D CA 0.504 54.495 54.000 -0.015 0.000 0.873 162 D CB 0.128 40.924 40.800 -0.007 0.000 0.925 162 D HN 0.379 nan 8.370 nan 0.000 0.524 163 D N 0.505 120.892 120.400 -0.021 0.000 2.120 163 D HA -0.062 4.577 4.640 -0.002 0.000 0.202 163 D C 2.277 178.548 176.300 -0.048 0.000 0.972 163 D CA 0.552 54.547 54.000 -0.009 0.000 0.837 163 D CB 0.402 41.231 40.800 0.049 0.000 0.989 163 D HN 0.018 nan 8.370 nan 0.000 0.469 164 V N 1.720 121.575 119.914 -0.099 0.000 2.295 164 V HA -0.235 3.884 4.120 -0.002 0.000 0.246 164 V C 2.549 178.578 176.094 -0.108 0.000 1.049 164 V CA 1.847 64.067 62.300 -0.134 0.000 1.024 164 V CB -0.560 31.114 31.823 -0.249 0.000 0.648 164 V HN 0.230 nan 8.190 nan 0.000 0.447 165 E N 0.600 120.735 120.200 -0.108 0.000 2.114 165 E HA -0.316 4.033 4.350 -0.002 0.000 0.199 165 E C 2.304 178.856 176.600 -0.079 0.000 1.008 165 E CA 2.392 58.719 56.400 -0.121 0.000 0.810 165 E CB -0.098 29.556 29.700 -0.076 0.000 0.739 165 E HN 0.581 nan 8.360 nan 0.000 0.456 166 R N 0.598 121.069 120.500 -0.049 0.000 2.100 166 R HA 0.070 4.409 4.340 -0.002 0.000 0.220 166 R C 2.239 178.517 176.300 -0.037 0.000 1.091 166 R CA 1.255 57.336 56.100 -0.032 0.000 0.986 166 R CB -1.180 29.111 30.300 -0.016 0.000 0.888 166 R HN 0.286 nan 8.270 nan 0.000 0.444 167 I N -0.164 120.381 120.570 -0.042 0.000 2.226 167 I HA -0.270 3.899 4.170 -0.002 0.000 0.245 167 I C 2.350 178.439 176.117 -0.047 0.000 1.100 167 I CA 1.274 62.553 61.300 -0.034 0.000 1.374 167 I CB -0.179 37.801 38.000 -0.033 0.000 1.057 167 I HN 0.346 nan 8.210 nan 0.000 0.413 168 c N 0.290 118.848 118.600 -0.070 0.000 2.512 168 c HA -0.008 4.561 4.570 -0.002 0.000 0.276 168 c C 2.678 176.699 174.090 -0.114 0.000 1.368 168 c CA 0.167 56.440 56.329 -0.093 0.000 1.755 168 c CB -0.657 41.788 42.510 -0.109 0.000 2.008 168 c HN 0.375 nan 8.230 nan 0.000 0.511 169 K N 1.114 121.454 120.400 -0.099 0.000 2.103 169 K HA -0.139 4.180 4.320 -0.002 0.000 0.207 169 K C 2.044 178.601 176.600 -0.071 0.000 1.048 169 K CA 1.655 57.891 56.287 -0.086 0.000 0.930 169 K CB -0.162 32.312 32.500 -0.044 0.000 0.716 169 K HN 0.496 nan 8.250 nan 0.000 0.444 170 A N 0.424 123.211 122.820 -0.055 0.000 1.975 170 A HA 0.080 4.399 4.320 -0.002 0.000 0.215 170 A C 2.005 179.563 177.584 -0.044 0.000 1.170 170 A CA 1.334 53.346 52.037 -0.040 0.000 0.656 170 A CB -0.086 18.898 19.000 -0.026 0.000 0.821 170 A HN 0.291 nan 8.150 nan 0.000 0.449 171 A N -1.046 121.742 122.820 -0.054 0.000 2.308 171 A HA 0.375 4.694 4.320 -0.002 0.000 0.217 171 A C 1.691 179.234 177.584 -0.069 0.000 1.216 171 A CA 0.491 52.498 52.037 -0.049 0.000 0.864 171 A CB -0.406 18.570 19.000 -0.039 0.000 0.902 171 A HN 0.448 nan 8.150 nan 0.000 0.499 172 L N 0.778 121.935 121.223 -0.110 0.000 2.064 172 L HA -0.261 4.078 4.340 -0.002 0.000 0.216 172 L C 1.651 178.467 176.870 -0.089 0.000 1.077 172 L CA 2.293 57.027 54.840 -0.177 0.000 0.766 172 L CB -0.510 41.389 42.059 -0.266 0.000 0.890 172 L HN 0.448 nan 8.230 nan 0.000 0.435 173 N N -1.574 117.098 118.700 -0.046 0.000 2.457 173 N HA -0.057 4.682 4.740 -0.002 0.000 0.180 173 N C 1.472 176.986 175.510 0.006 0.000 1.050 173 N CA 1.481 54.531 53.050 0.000 0.000 0.906 173 N CB -0.129 38.357 38.487 -0.002 0.000 0.968 173 N HN 0.633 nan 8.380 nan 0.000 0.445 174 T N -2.870 111.679 114.554 -0.008 0.000 2.985 174 T HA 0.072 4.420 4.350 -0.002 0.000 0.254 174 T C 0.713 175.406 174.700 -0.012 0.000 1.021 174 T CA -0.109 61.987 62.100 -0.007 0.000 0.957 174 T CB 0.062 68.923 68.868 -0.010 0.000 1.047 174 T HN 0.108 nan 8.240 nan 0.000 0.511 175 T N 0.884 115.428 114.554 -0.018 0.000 2.963 175 T HA 0.308 4.657 4.350 -0.002 0.000 0.328 175 T C 0.491 175.178 174.700 -0.021 0.000 1.048 175 T CA -0.722 61.359 62.100 -0.031 0.000 1.033 175 T CB 1.387 70.228 68.868 -0.046 0.000 1.010 175 T HN 0.203 nan 8.240 nan 0.000 0.469 176 D N 2.181 122.582 120.400 0.000 0.000 2.311 176 D HA -0.150 4.489 4.640 -0.002 0.000 0.212 176 D C 1.549 177.866 176.300 0.028 0.000 0.972 176 D CA 0.276 54.312 54.000 0.059 0.000 0.887 176 D CB 0.108 40.915 40.800 0.012 0.000 0.915 176 D HN 0.484 nan 8.370 nan 0.000 0.497 177 I N 1.084 121.594 120.570 -0.101 0.000 2.546 177 I HA -0.134 4.035 4.170 -0.002 0.000 0.255 177 I C 1.925 177.974 176.117 -0.114 0.000 1.163 177 I CA 0.224 61.401 61.300 -0.205 0.000 1.457 177 I CB -0.481 37.196 38.000 -0.538 0.000 1.092 177 I HN 0.027 nan 8.210 nan 0.000 0.434 178 c N 0.202 118.750 118.600 -0.087 0.000 2.409 178 c HA -0.203 4.366 4.570 -0.002 0.000 0.288 178 c C 2.485 176.516 174.090 -0.097 0.000 1.395 178 c CA 0.728 57.000 56.329 -0.094 0.000 1.792 178 c CB -1.687 40.743 42.510 -0.133 0.000 1.847 178 c HN 0.553 nan 8.230 nan 0.000 0.534 179 Y N -0.303 119.956 120.300 -0.068 0.000 2.352 179 Y HA -0.117 4.432 4.550 -0.002 0.000 0.292 179 Y C 2.397 178.273 175.900 -0.039 0.000 1.136 179 Y CA 1.335 59.406 58.100 -0.048 0.000 1.227 179 Y CB -0.309 38.121 38.460 -0.050 0.000 0.991 179 Y HN 0.139 nan 8.280 nan 0.000 0.545 180 V N -0.130 119.843 119.914 0.099 0.000 2.270 180 V HA -0.237 3.882 4.120 -0.002 0.000 0.245 180 V C 2.158 178.289 176.094 0.061 0.000 1.043 180 V CA 1.910 64.251 62.300 0.069 0.000 1.014 180 V CB -0.409 31.445 31.823 0.050 0.000 0.645 180 V HN 0.316 nan 8.190 nan 0.000 0.447 181 E N 0.097 120.333 120.200 0.060 0.000 2.038 181 E HA -0.192 4.157 4.350 -0.002 0.000 0.195 181 E C 2.348 178.941 176.600 -0.011 0.000 1.000 181 E CA 1.206 57.662 56.400 0.094 0.000 0.803 181 E CB -1.023 28.742 29.700 0.109 0.000 0.750 181 E HN 0.426 nan 8.360 nan 0.000 0.448 182 L N 0.680 121.825 121.223 -0.129 0.000 2.191 182 L HA -0.047 4.292 4.340 -0.002 0.000 0.212 182 L C 2.547 179.226 176.870 -0.319 0.000 1.103 182 L CA 1.334 55.958 54.840 -0.360 0.000 0.769 182 L CB -1.497 40.340 42.059 -0.370 0.000 0.908 182 L HN 0.370 nan 8.230 nan 0.000 0.438 183 A N -1.500 121.291 122.820 -0.049 0.000 1.872 183 A HA -0.178 4.141 4.320 -0.002 0.000 0.214 183 A C 2.464 180.092 177.584 0.073 0.000 1.187 183 A CA 2.081 54.164 52.037 0.077 0.000 0.614 183 A CB -0.905 18.153 19.000 0.098 0.000 0.826 183 A HN 0.469 nan 8.150 nan 0.000 0.442 184 T N -0.072 114.509 114.554 0.046 0.000 2.622 184 T HA -0.157 4.192 4.350 -0.002 0.000 0.266 184 T C 1.920 176.672 174.700 0.086 0.000 1.047 184 T CA 1.810 63.945 62.100 0.058 0.000 1.159 184 T CB -0.599 68.298 68.868 0.049 0.000 0.863 184 T HN 0.130 nan 8.240 nan 0.000 0.422 185 V N 0.544 120.502 119.914 0.073 0.000 2.219 185 V HA -0.218 3.901 4.120 -0.002 0.000 0.248 185 V C 2.302 178.464 176.094 0.113 0.000 1.053 185 V CA 1.800 64.142 62.300 0.071 0.000 1.009 185 V CB -0.869 30.908 31.823 -0.077 0.000 0.636 185 V HN 0.457 nan 8.190 nan 0.000 0.445 186 Y N -0.003 120.338 120.300 0.068 0.000 2.241 186 Y HA -0.259 4.290 4.550 -0.002 0.000 0.286 186 Y C 2.571 178.499 175.900 0.047 0.000 1.166 186 Y CA 1.751 59.880 58.100 0.048 0.000 1.203 186 Y CB -0.816 37.667 38.460 0.038 0.000 0.977 186 Y HN 0.317 nan 8.280 nan 0.000 0.529 187 Q N 0.588 120.507 119.800 0.199 0.000 2.163 187 Q HA 0.080 4.419 4.340 -0.002 0.000 0.198 187 Q C 1.460 177.524 176.000 0.108 0.000 0.954 187 Q CA 1.335 57.216 55.803 0.130 0.000 0.851 187 Q CB -0.116 28.683 28.738 0.101 0.000 0.928 187 Q HN 0.393 nan 8.270 nan 0.000 0.459 192 P HA -0.142 nan 4.420 nan 0.000 0.217 192 P C 0.697 177.943 177.300 -0.089 0.000 1.151 192 P CA 1.063 64.133 63.100 -0.050 0.000 0.828 192 P CB 0.367 32.054 31.700 -0.022 0.000 0.788 193 E N -0.323 119.815 120.200 -0.102 0.000 2.333 193 E HA -0.177 4.172 4.350 -0.002 0.000 0.198 193 E C 1.652 178.147 176.600 -0.176 0.000 1.007 193 E CA 0.787 57.123 56.400 -0.107 0.000 0.845 193 E CB -0.254 29.394 29.700 -0.087 0.000 0.766 193 E HN 0.517 nan 8.360 nan 0.000 0.507 194 Q N -0.528 119.083 119.800 -0.316 0.000 2.378 194 Q HA 0.040 4.379 4.340 -0.002 0.000 0.216 194 Q C 1.848 177.551 176.000 -0.496 0.000 0.892 194 Q CA 0.092 55.537 55.803 -0.596 0.000 0.931 194 Q CB 0.482 28.513 28.738 -1.178 0.000 1.086 194 Q HN 0.137 nan 8.270 nan 0.000 0.528 195 Q N 0.770 120.441 119.800 -0.216 0.000 2.061 195 Q HA 0.057 4.396 4.340 -0.002 0.000 0.195 195 Q C 2.174 178.191 176.000 0.029 0.000 0.967 195 Q CA 1.286 57.106 55.803 0.028 0.000 0.829 195 Q CB -0.306 28.466 28.738 0.056 0.000 0.900 195 Q HN 0.324 nan 8.270 nan 0.000 0.450 196 A N 1.562 124.375 122.820 -0.012 0.000 1.986 196 A HA -0.234 4.085 4.320 -0.002 0.000 0.220 196 A C 2.026 179.615 177.584 0.008 0.000 1.171 196 A CA 1.763 53.799 52.037 -0.002 0.000 0.640 196 A CB -0.383 18.607 19.000 -0.017 0.000 0.811 196 A HN 0.305 nan 8.150 nan 0.000 0.451 197 E N -0.311 119.884 120.200 -0.008 0.000 2.028 197 E HA -0.142 4.207 4.350 -0.002 0.000 0.190 197 E C 1.959 178.601 176.600 0.070 0.000 0.984 197 E CA 1.331 57.737 56.400 0.010 0.000 0.800 197 E CB -0.353 29.330 29.700 -0.029 0.000 0.758 197 E HN 0.451 nan 8.360 nan 0.000 0.448 198 L N 1.356 122.650 121.223 0.118 0.000 2.131 198 L HA -0.121 4.218 4.340 -0.002 0.000 0.210 198 L C 2.247 179.245 176.870 0.212 0.000 1.092 198 L CA 1.329 56.292 54.840 0.205 0.000 0.759 198 L CB -0.557 41.681 42.059 0.297 0.000 0.903 198 L HN 0.146 nan 8.230 nan 0.000 0.435 199 L N -0.475 120.826 121.223 0.131 0.000 2.156 199 L HA -0.154 4.185 4.340 -0.002 0.000 0.208 199 L C 2.893 179.797 176.870 0.057 0.000 1.095 199 L CA 1.327 56.216 54.840 0.082 0.000 0.770 199 L CB -1.030 41.056 42.059 0.045 0.000 0.914 199 L HN 0.353 nan 8.230 nan 0.000 0.439 200 K N 0.122 120.558 120.400 0.059 0.000 2.097 200 K HA -0.176 4.142 4.320 -0.002 0.000 0.205 200 K C 1.872 178.510 176.600 0.063 0.000 1.050 200 K CA 1.275 57.587 56.287 0.042 0.000 0.938 200 K CB -0.702 31.818 32.500 0.033 0.000 0.718 200 K HN 0.439 nan 8.250 nan 0.000 0.442 201 Q N -0.962 118.911 119.800 0.121 0.000 2.079 201 Q HA -0.021 4.318 4.340 -0.002 0.000 0.200 201 Q C 2.391 178.505 176.000 0.189 0.000 0.974 201 Q CA 1.590 57.501 55.803 0.179 0.000 0.840 201 Q CB -0.152 28.728 28.738 0.237 0.000 0.898 201 Q HN 0.664 nan 8.270 nan 0.000 0.430 202 M N 0.782 120.465 119.600 0.138 0.000 2.086 202 M HA -0.234 4.245 4.480 -0.002 0.000 0.261 202 M C 2.143 178.330 176.300 -0.188 0.000 1.067 202 M CA 1.663 56.775 55.300 -0.313 0.000 1.116 202 M CB -0.136 32.233 32.600 -0.385 0.000 1.348 202 M HN 0.168 nan 8.290 nan 0.000 0.407 203 E N 0.011 120.159 120.200 -0.087 0.000 2.085 203 E HA -0.227 4.122 4.350 -0.002 0.000 0.194 203 E C 1.741 178.311 176.600 -0.051 0.000 0.994 203 E CA 1.463 57.821 56.400 -0.070 0.000 0.801 203 E CB -0.115 29.563 29.700 -0.037 0.000 0.743 203 E HN 0.635 nan 8.360 nan 0.000 0.453 204 A N 0.862 123.671 122.820 -0.018 0.000 1.902 204 A HA -0.082 4.237 4.320 -0.002 0.000 0.217 204 A C 2.455 180.030 177.584 -0.015 0.000 1.181 204 A CA 1.713 53.748 52.037 -0.004 0.000 0.623 204 A CB -1.188 17.827 19.000 0.025 0.000 0.818 204 A HN 0.461 nan 8.150 nan 0.000 0.443 205 G N -0.453 108.332 108.800 -0.024 0.000 2.418 205 G HA2 -0.119 3.840 3.960 -0.002 0.000 0.217 205 G HA3 -0.119 3.840 3.960 -0.002 0.000 0.217 205 G C 1.503 176.359 174.900 -0.074 0.000 1.158 205 G CA 1.239 46.315 45.100 -0.040 0.000 0.771 205 G HN 0.319 nan 8.290 nan 0.000 0.545 206 V N 1.386 121.237 119.914 -0.106 0.000 2.282 206 V HA -0.234 3.885 4.120 -0.002 0.000 0.249 206 V C 3.132 179.187 176.094 -0.065 0.000 1.057 206 V CA 2.344 64.583 62.300 -0.101 0.000 1.032 206 V CB -0.758 30.999 31.823 -0.110 0.000 0.645 206 V HN 0.388 nan 8.190 nan 0.000 0.447 207 S N -0.390 115.281 115.700 -0.048 0.000 2.368 207 S HA -0.181 4.288 4.470 -0.002 0.000 0.225 207 S C 1.927 176.511 174.600 -0.027 0.000 1.030 207 S CA 1.347 59.527 58.200 -0.032 0.000 0.999 207 S CB -0.345 62.842 63.200 -0.022 0.000 0.844 207 S HN 0.545 nan 8.310 nan 0.000 0.459 208 R N 0.560 121.045 120.500 -0.024 0.000 2.313 208 R HA 0.138 4.477 4.340 -0.002 0.000 0.199 208 R C 1.212 177.499 176.300 -0.022 0.000 0.958 208 R CA 0.452 56.541 56.100 -0.018 0.000 1.047 208 R CB -0.195 30.100 30.300 -0.009 0.000 0.955 208 R HN 0.498 nan 8.270 nan 0.000 0.481 209 G N 0.575 109.355 108.800 -0.034 0.000 2.198 209 G HA2 -0.261 3.698 3.960 -0.002 0.000 0.257 209 G HA3 -0.261 3.698 3.960 -0.002 0.000 0.257 209 G C 0.597 175.474 174.900 -0.038 0.000 1.042 209 G CA 0.708 45.786 45.100 -0.038 0.000 0.791 209 G HN 0.328 nan 8.290 nan 0.000 0.502 210 T N -1.122 113.406 114.554 -0.042 0.000 3.040 210 T HA 0.356 4.705 4.350 -0.002 0.000 0.252 210 T C 0.908 175.571 174.700 -0.062 0.000 1.064 210 T CA 1.137 63.217 62.100 -0.033 0.000 1.110 210 T CB 0.574 69.439 68.868 -0.006 0.000 0.921 210 T HN 0.376 nan 8.240 nan 0.000 0.480 211 V N 2.537 122.385 119.914 -0.110 0.000 2.604 211 V HA 0.514 4.633 4.120 -0.002 0.000 0.305 211 V C 0.372 176.368 176.094 -0.165 0.000 1.043 211 V CA -1.133 61.065 62.300 -0.171 0.000 0.888 211 V CB 1.800 33.447 31.823 -0.293 0.000 0.995 211 V HN 0.409 nan 8.190 nan 0.000 0.429 212 T N 1.341 115.790 114.554 -0.176 0.000 2.862 212 T HA 0.635 4.983 4.350 -0.002 0.000 0.276 212 T C 1.245 175.782 174.700 -0.272 0.000 0.974 212 T CA 0.151 62.137 62.100 -0.191 0.000 0.966 212 T CB 1.754 70.519 68.868 -0.173 0.000 1.072 212 T HN 0.800 nan 8.240 nan 0.000 0.538 213 A N -0.057 122.561 122.820 -0.337 0.000 1.929 213 A HA -0.045 4.274 4.320 -0.002 0.000 0.216 213 A C 2.353 179.463 177.584 -0.790 0.000 1.176 213 A CA 1.300 53.046 52.037 -0.484 0.000 0.628 213 A CB -1.114 17.619 19.000 -0.445 0.000 0.816 213 A HN 0.868 nan 8.150 nan 0.000 0.444 214 Q N 0.006 119.272 119.800 -0.889 0.000 2.135 214 Q HA -0.247 4.092 4.340 -0.002 0.000 0.204 214 Q C 2.167 177.954 176.000 -0.356 0.000 0.981 214 Q CA 2.119 57.481 55.803 -0.734 0.000 0.856 214 Q CB -0.219 28.321 28.738 -0.330 0.000 0.902 214 Q HN 0.522 nan 8.270 nan 0.000 0.425 215 R N -0.347 119.982 120.500 -0.285 0.000 2.119 215 R HA 0.002 4.341 4.340 -0.002 0.000 0.222 215 R C 2.210 178.391 176.300 -0.198 0.000 1.088 215 R CA 1.028 57.010 56.100 -0.196 0.000 0.984 215 R CB -0.539 29.653 30.300 -0.181 0.000 0.884 215 R HN 0.141 nan 8.270 nan 0.000 0.447 216 V N 0.753 120.519 119.914 -0.246 0.000 2.427 216 V HA -0.182 3.936 4.120 -0.002 0.000 0.248 216 V C 1.818 177.820 176.094 -0.154 0.000 1.051 216 V CA 2.160 64.338 62.300 -0.205 0.000 1.048 216 V CB -0.535 31.162 31.823 -0.210 0.000 0.666 216 V HN 0.455 nan 8.190 nan 0.000 0.456 217 D N 0.520 120.813 120.400 -0.178 0.000 2.097 217 D HA -0.191 4.448 4.640 -0.002 0.000 0.197 217 D C 2.297 178.568 176.300 -0.049 0.000 0.984 217 D CA 1.561 55.505 54.000 -0.093 0.000 0.826 217 D CB -0.100 40.681 40.800 -0.033 0.000 0.973 217 D HN 0.493 nan 8.370 nan 0.000 0.460 218 S N -0.626 115.041 115.700 -0.055 0.000 2.400 218 S HA -0.157 4.312 4.470 -0.002 0.000 0.232 218 S C 2.080 176.676 174.600 -0.006 0.000 1.025 218 S CA 1.305 59.496 58.200 -0.014 0.000 0.993 218 S CB -0.631 62.560 63.200 -0.015 0.000 0.808 218 S HN 0.194 nan 8.310 nan 0.000 0.478 219 V N 2.188 122.087 119.914 -0.025 0.000 2.446 219 V HA 0.089 4.208 4.120 -0.002 0.000 0.244 219 V C 3.115 179.207 176.094 -0.004 0.000 1.039 219 V CA 1.217 63.517 62.300 0.000 0.000 1.045 219 V CB -1.379 30.446 31.823 0.004 0.000 0.681 219 V HN 0.640 nan 8.190 nan 0.000 0.459 220 A N 0.116 122.918 122.820 -0.029 0.000 2.024 220 A HA -0.240 4.079 4.320 -0.002 0.000 0.220 220 A C 2.364 179.936 177.584 -0.020 0.000 1.164 220 A CA 1.763 53.779 52.037 -0.035 0.000 0.643 220 A CB -0.464 18.501 19.000 -0.059 0.000 0.806 220 A HN 0.515 nan 8.150 nan 0.000 0.451 221 R N -0.993 119.504 120.500 -0.005 0.000 2.073 221 R HA -0.032 4.307 4.340 -0.002 0.000 0.229 221 R C 2.074 178.392 176.300 0.031 0.000 1.120 221 R CA 1.260 57.370 56.100 0.017 0.000 0.967 221 R CB -0.614 29.701 30.300 0.025 0.000 0.862 221 R HN 0.385 nan 8.270 nan 0.000 0.436 222 V N 2.025 121.956 119.914 0.028 0.000 2.287 222 V HA -0.252 3.867 4.120 -0.002 0.000 0.248 222 V C 2.330 178.448 176.094 0.040 0.000 1.053 222 V CA 1.730 64.051 62.300 0.035 0.000 1.027 222 V CB -0.408 31.437 31.823 0.038 0.000 0.646 222 V HN 0.322 nan 8.190 nan 0.000 0.447 223 L N 0.173 121.413 121.223 0.028 0.000 2.353 223 L HA -0.054 4.285 4.340 -0.002 0.000 0.220 223 L C 2.020 178.890 176.870 -0.000 0.000 1.133 223 L CA 1.379 56.230 54.840 0.018 0.000 0.798 223 L CB -0.746 41.313 42.059 -0.000 0.000 0.922 223 L HN 0.508 nan 8.230 nan 0.000 0.445 224 G N -1.044 107.761 108.800 0.008 0.000 3.502 224 G HA2 0.015 3.974 3.960 -0.002 0.000 0.267 224 G HA3 0.015 3.974 3.960 -0.002 0.000 0.267 224 G C -0.385 174.627 174.900 0.187 0.000 1.090 224 G CA -0.257 44.850 45.100 0.012 0.000 0.795 224 G HN 0.209 nan 8.290 nan 0.000 0.535 225 D N -0.040 120.452 120.400 0.153 0.000 2.232 225 D HA 0.556 5.194 4.640 -0.002 0.000 0.242 225 D C 1.344 177.751 176.300 0.178 0.000 1.093 225 D CA -0.204 53.892 54.000 0.160 0.000 0.845 225 D CB 1.612 42.464 40.800 0.086 0.000 1.124 225 D HN -0.055 nan 8.370 nan 0.000 0.467 226 A N 2.881 125.804 122.820 0.171 0.000 2.067 226 A HA 0.065 4.384 4.320 -0.002 0.000 0.217 226 A C 1.907 179.534 177.584 0.071 0.000 1.156 226 A CA 1.395 53.506 52.037 0.123 0.000 0.683 226 A CB -0.952 18.065 19.000 0.029 0.000 0.808 226 A HN 0.751 nan 8.150 nan 0.000 0.455 227 T N -0.761 113.826 114.554 0.055 0.000 3.496 227 T HA 0.490 4.839 4.350 -0.002 0.000 0.253 227 T C 0.797 175.513 174.700 0.026 0.000 1.134 227 T CA 0.574 62.693 62.100 0.031 0.000 0.993 227 T CB -0.548 68.330 68.868 0.017 0.000 1.018 227 T HN 0.312 nan 8.240 nan 0.000 0.571 228 L N -1.591 119.658 121.223 0.043 0.000 2.910 228 L HA 0.725 5.063 4.340 -0.002 0.000 0.222 228 L C 0.959 177.862 176.870 0.055 0.000 1.846 228 L CA -1.074 53.792 54.840 0.043 0.000 2.581 228 L CB 0.406 42.494 42.059 0.048 0.000 2.436 228 L HN 0.259 nan 8.230 nan 0.000 0.659 229 G N -1.656 107.184 108.800 0.066 0.000 2.818 229 G HA2 0.511 4.469 3.960 -0.002 0.000 0.286 229 G HA3 0.511 4.469 3.960 -0.002 0.000 0.286 229 G C -0.547 174.399 174.900 0.077 0.000 1.364 229 G CA 0.039 45.179 45.100 0.067 0.000 0.938 229 G HN 0.545 nan 8.290 nan 0.000 0.490 230 T N 2.218 116.815 114.554 0.072 0.000 2.308 230 T HA 0.260 4.609 4.350 -0.002 0.000 0.204 230 T C -1.404 173.341 174.700 0.075 0.000 1.089 230 T CA 0.357 62.501 62.100 0.074 0.000 1.419 230 T CB -0.926 67.976 68.868 0.056 0.000 1.041 230 T HN 0.381 nan 8.240 nan 0.000 0.458 231 P HA 0.342 nan 4.420 nan 0.000 0.278 231 P C -0.740 176.555 177.300 -0.008 0.000 1.238 231 P CA -0.371 62.766 63.100 0.061 0.000 0.794 231 P CB 1.146 32.929 31.700 0.137 0.000 0.955 232 D N 1.665 122.036 120.400 -0.049 0.000 3.088 232 D HA 0.005 4.644 4.640 -0.002 0.000 0.310 232 D C 1.412 177.627 176.300 -0.141 0.000 1.351 232 D CA -0.280 53.680 54.000 -0.066 0.000 0.921 232 D CB -0.039 40.743 40.800 -0.030 0.000 1.045 232 D HN 0.370 nan 8.370 nan 0.000 0.504 233 E N 0.587 120.627 120.200 -0.268 0.000 2.108 233 E HA -0.312 4.037 4.350 -0.002 0.000 0.203 233 E C 1.225 177.696 176.600 -0.215 0.000 1.022 233 E CA 1.069 57.212 56.400 -0.427 0.000 0.823 233 E CB -0.187 29.126 29.700 -0.644 0.000 0.744 233 E HN 0.268 nan 8.360 nan 0.000 0.456 234 K N 0.170 120.494 120.400 -0.126 0.000 2.103 234 K HA -0.084 4.234 4.320 -0.002 0.000 0.207 234 K C 2.265 178.834 176.600 -0.052 0.000 1.048 234 K CA 1.921 58.171 56.287 -0.062 0.000 0.930 234 K CB -0.101 32.380 32.500 -0.032 0.000 0.716 234 K HN 0.167 nan 8.250 nan 0.000 0.444 235 T N 0.374 114.892 114.554 -0.060 0.000 2.937 235 T HA 0.024 4.373 4.350 -0.002 0.000 0.260 235 T C 1.902 176.567 174.700 -0.057 0.000 1.051 235 T CA 0.863 62.936 62.100 -0.045 0.000 1.141 235 T CB -0.055 68.793 68.868 -0.033 0.000 0.879 235 T HN 0.276 nan 8.240 nan 0.000 0.459 236 A N 1.569 124.340 122.820 -0.082 0.000 1.883 236 A HA -0.223 4.096 4.320 -0.002 0.000 0.217 236 A C 2.255 179.788 177.584 -0.085 0.000 1.186 236 A CA 1.989 53.974 52.037 -0.087 0.000 0.624 236 A CB -0.787 18.143 19.000 -0.117 0.000 0.822 236 A HN 0.538 nan 8.150 nan 0.000 0.444 237 Q N -0.702 119.050 119.800 -0.081 0.000 2.084 237 Q HA -0.135 4.204 4.340 -0.002 0.000 0.202 237 Q C 2.213 178.192 176.000 -0.035 0.000 0.978 237 Q CA 1.587 57.357 55.803 -0.055 0.000 0.844 237 Q CB -0.348 28.386 28.738 -0.007 0.000 0.898 237 Q HN 0.623 nan 8.270 nan 0.000 0.426 238 A N 0.794 123.598 122.820 -0.027 0.000 1.877 238 A HA -0.176 4.142 4.320 -0.002 0.000 0.216 238 A C 2.052 179.611 177.584 -0.041 0.000 1.186 238 A CA 1.324 53.350 52.037 -0.019 0.000 0.620 238 A CB -0.771 18.219 19.000 -0.016 0.000 0.822 238 A HN 0.449 nan 8.150 nan 0.000 0.443 239 L N -0.716 120.472 121.223 -0.058 0.000 2.046 239 L HA -0.186 4.153 4.340 -0.002 0.000 0.208 239 L C 2.585 179.392 176.870 -0.103 0.000 1.077 239 L CA 1.165 55.959 54.840 -0.076 0.000 0.747 239 L CB -0.594 41.419 42.059 -0.076 0.000 0.896 239 L HN 0.377 nan 8.230 nan 0.000 0.432 240 L N -0.657 120.496 121.223 -0.117 0.000 2.093 240 L HA -0.179 4.159 4.340 -0.002 0.000 0.208 240 L C 2.482 179.211 176.870 -0.236 0.000 1.085 240 L CA 1.200 55.935 54.840 -0.174 0.000 0.755 240 L CB -0.530 41.419 42.059 -0.183 0.000 0.904 240 L HN 0.273 nan 8.230 nan 0.000 0.435 241 E N 0.257 120.372 120.200 -0.141 0.000 2.204 241 E HA -0.197 4.151 4.350 -0.002 0.000 0.194 241 E C 2.104 178.647 176.600 -0.096 0.000 0.989 241 E CA 0.885 57.234 56.400 -0.084 0.000 0.824 241 E CB 0.067 29.815 29.700 0.080 0.000 0.756 241 E HN 0.457 nan 8.360 nan 0.000 0.477 242 K N 0.522 120.870 120.400 -0.087 0.000 2.116 242 K HA -0.050 4.269 4.320 -0.002 0.000 0.203 242 K C 2.248 178.788 176.600 -0.099 0.000 1.052 242 K CA 1.049 57.296 56.287 -0.066 0.000 0.952 242 K CB 0.001 32.469 32.500 -0.054 0.000 0.729 242 K HN 0.242 nan 8.250 nan 0.000 0.446 243 I N -3.155 117.328 120.570 -0.145 0.000 3.427 243 I HA 0.179 4.348 4.170 -0.002 0.000 0.288 243 I C 2.102 178.100 176.117 -0.200 0.000 1.249 243 I CA 0.323 61.541 61.300 -0.136 0.000 1.421 243 I CB -0.033 37.892 38.000 -0.124 0.000 1.086 243 I HN -0.162 nan 8.210 nan 0.000 0.448 244 A N 2.386 124.945 122.820 -0.436 0.000 1.978 244 A HA -0.038 4.280 4.320 -0.002 0.000 0.220 244 A C 0.139 177.360 177.584 -0.604 0.000 1.170 244 A CA 1.715 53.229 52.037 -0.871 0.000 0.636 244 A CB -1.834 15.969 19.000 -1.996 0.000 0.810 244 A HN 0.403 nan 8.150 nan 0.000 0.448 245 P HA -0.016 nan 4.420 nan 0.000 0.219 245 P C 1.375 178.700 177.300 0.042 0.000 1.150 245 P CA 1.638 64.784 63.100 0.076 0.000 0.814 245 P CB -0.148 31.627 31.700 0.124 0.000 0.787 246 G N -3.383 105.414 108.800 -0.005 0.000 3.020 246 G HA2 -0.040 3.919 3.960 -0.002 0.000 0.217 246 G HA3 -0.040 3.919 3.960 -0.002 0.000 0.217 246 G C -0.442 174.505 174.900 0.077 0.000 1.144 246 G CA 0.291 45.410 45.100 0.031 0.000 0.760 246 G HN 0.203 nan 8.290 nan 0.000 0.548 247 Y N 1.448 121.667 120.300 -0.134 0.000 2.563 247 Y HA 0.346 4.895 4.550 -0.002 0.000 0.351 247 Y C -1.978 173.801 175.900 -0.203 0.000 1.087 247 Y CA -2.677 55.340 58.100 -0.137 0.000 1.272 247 Y CB 2.133 40.503 38.460 -0.150 0.000 1.095 247 Y HN -0.037 nan 8.280 nan 0.000 0.620 248 P HA -0.225 nan 4.420 nan 0.000 0.218 248 P C 1.261 178.395 177.300 -0.276 0.000 1.146 248 P CA 1.955 64.921 63.100 -0.224 0.000 0.813 248 P CB 0.224 31.922 31.700 -0.004 0.000 0.778 249 A N 0.094 122.599 122.820 -0.525 0.000 2.076 249 A HA -0.134 4.185 4.320 -0.002 0.000 0.220 249 A C 2.433 179.885 177.584 -0.220 0.000 1.160 249 A CA 1.760 53.581 52.037 -0.361 0.000 0.653 249 A CB -1.470 17.236 19.000 -0.489 0.000 0.801 249 A HN 0.197 nan 8.150 nan 0.000 0.455 250 S N -1.744 113.785 115.700 -0.285 0.000 2.481 250 S HA -0.125 4.343 4.470 -0.002 0.000 0.231 250 S C 1.357 175.816 174.600 -0.236 0.000 0.996 250 S CA 0.650 58.726 58.200 -0.207 0.000 0.942 250 S CB -0.424 62.645 63.200 -0.219 0.000 0.768 250 S HN 0.809 nan 8.310 nan 0.000 0.520 251 W N 0.680 121.921 121.300 -0.099 0.000 2.381 251 W HA -0.083 4.576 4.660 -0.002 0.000 0.301 251 W C 2.183 178.628 176.519 -0.123 0.000 1.205 251 W CA 0.179 57.463 57.345 -0.101 0.000 1.285 251 W CB -0.472 28.971 29.460 -0.029 0.000 1.133 251 W HN 0.039 nan 8.180 nan 0.000 0.521 252 V N -0.050 119.946 119.914 0.137 0.000 2.295 252 V HA -0.318 3.801 4.120 -0.002 0.000 0.246 252 V C 2.133 178.226 176.094 -0.002 0.000 1.049 252 V CA 2.247 64.578 62.300 0.051 0.000 1.024 252 V CB -1.086 30.750 31.823 0.022 0.000 0.648 252 V HN 0.094 nan 8.190 nan 0.000 0.447 253 S N -0.026 115.658 115.700 -0.028 0.000 2.370 253 S HA -0.177 4.291 4.470 -0.002 0.000 0.226 253 S C 1.897 176.449 174.600 -0.081 0.000 1.033 253 S CA 1.577 59.753 58.200 -0.040 0.000 1.011 253 S CB -0.395 62.781 63.200 -0.040 0.000 0.852 253 S HN 0.450 nan 8.310 nan 0.000 0.457 254 L N 0.998 122.113 121.223 -0.180 0.000 2.046 254 L HA -0.135 4.204 4.340 -0.002 0.000 0.208 254 L C 2.763 179.484 176.870 -0.249 0.000 1.077 254 L CA 1.143 55.757 54.840 -0.377 0.000 0.747 254 L CB -0.654 40.859 42.059 -0.910 0.000 0.896 254 L HN 0.334 nan 8.230 nan 0.000 0.432 255 A N -0.570 122.186 122.820 -0.108 0.000 1.883 255 A HA -0.311 4.008 4.320 -0.002 0.000 0.217 255 A C 2.202 179.797 177.584 0.018 0.000 1.186 255 A CA 2.007 54.052 52.037 0.014 0.000 0.624 255 A CB -0.599 18.407 19.000 0.011 0.000 0.822 255 A HN 0.390 nan 8.150 nan 0.000 0.444 256 Q N -0.834 118.975 119.800 0.016 0.000 2.170 256 Q HA -0.091 4.247 4.340 -0.002 0.000 0.203 256 Q C 1.798 177.896 176.000 0.164 0.000 0.976 256 Q CA 1.560 57.399 55.803 0.059 0.000 0.858 256 Q CB -0.449 28.303 28.738 0.024 0.000 0.907 256 Q HN 0.569 nan 8.270 nan 0.000 0.433 257 L N -0.667 120.631 121.223 0.125 0.000 2.109 257 L HA -0.027 4.311 4.340 -0.002 0.000 0.207 257 L C 1.858 178.910 176.870 0.303 0.000 1.086 257 L CA 1.090 56.051 54.840 0.203 0.000 0.760 257 L CB -0.490 41.602 42.059 0.054 0.000 0.910 257 L HN 0.366 nan 8.230 nan 0.000 0.437 258 L N -1.519 119.834 121.223 0.216 0.000 2.093 258 L HA -0.196 4.143 4.340 -0.002 0.000 0.208 258 L C 2.292 179.366 176.870 0.339 0.000 1.085 258 L CA 1.772 56.765 54.840 0.255 0.000 0.755 258 L CB -1.004 41.142 42.059 0.145 0.000 0.904 258 L HN 0.417 nan 8.230 nan 0.000 0.435 259 Y N 0.521 120.907 120.300 0.142 0.000 2.145 259 Y HA -0.235 4.314 4.550 -0.002 0.000 0.286 259 Y C 2.136 178.200 175.900 0.272 0.000 1.145 259 Y CA 2.120 60.379 58.100 0.265 0.000 1.148 259 Y CB -0.213 38.308 38.460 0.102 0.000 0.981 259 Y HN 0.307 nan 8.280 nan 0.000 0.507 260 D N -0.786 119.864 120.400 0.417 0.000 2.312 260 D HA -0.079 4.560 4.640 -0.002 0.000 0.211 260 D C -0.395 175.715 176.300 -0.317 0.000 0.964 260 D CA 1.098 55.168 54.000 0.117 0.000 0.877 260 D CB -0.122 40.778 40.800 0.167 0.000 0.924 260 D HN 0.262 nan 8.370 nan 0.000 0.515 261 F N -0.944 119.101 119.950 0.158 0.000 2.794 261 F HA 0.275 4.801 4.527 -0.002 0.000 0.353 261 F C -1.864 174.030 175.800 0.156 0.000 1.371 261 F CA -2.013 56.059 58.000 0.120 0.000 1.173 261 F CB 1.778 40.840 39.000 0.103 0.000 1.693 261 F HN -0.250 nan 8.300 nan 0.000 0.606 262 P HA -0.243 nan 4.420 nan 0.000 0.219 262 P C 1.747 179.171 177.300 0.207 0.000 1.153 262 P CA 1.858 65.093 63.100 0.225 0.000 0.865 262 P CB 0.275 31.917 31.700 -0.097 0.000 0.788 263 E N -0.384 119.914 120.200 0.163 0.000 2.068 263 E HA -0.207 4.142 4.350 -0.002 0.000 0.207 263 E C 1.411 178.105 176.600 0.157 0.000 1.032 263 E CA 1.620 58.103 56.400 0.138 0.000 0.839 263 E CB -1.749 28.038 29.700 0.145 0.000 0.758 263 E HN 0.409 nan 8.360 nan 0.000 0.457 264 L N -0.932 120.409 121.223 0.197 0.000 2.650 264 L HA 0.596 4.935 4.340 -0.002 0.000 0.239 264 L C 0.541 177.525 176.870 0.190 0.000 1.412 264 L CA 0.547 55.483 54.840 0.159 0.000 1.219 264 L CB -0.225 41.902 42.059 0.114 0.000 1.534 264 L HN 0.196 nan 8.230 nan 0.000 0.430 265 G N -0.141 108.770 108.800 0.186 0.000 2.345 265 G HA2 0.316 4.275 3.960 -0.002 0.000 0.310 265 G HA3 0.316 4.275 3.960 -0.002 0.000 0.310 265 G C -1.878 173.161 174.900 0.233 0.000 1.476 265 G CA -0.249 44.964 45.100 0.190 0.000 0.978 265 G HN 0.562 nan 8.290 nan 0.000 0.656 266 D N -1.176 119.337 120.400 0.187 0.000 2.654 266 D HA 0.512 5.151 4.640 -0.002 0.000 0.255 266 D C 1.277 177.742 176.300 0.275 0.000 1.101 266 D CA -0.193 53.943 54.000 0.228 0.000 1.116 266 D CB 1.505 42.368 40.800 0.104 0.000 1.348 266 D HN 0.757 nan 8.370 nan 0.000 0.609 267 V N -0.073 120.016 119.914 0.292 0.000 2.490 267 V HA -0.199 3.920 4.120 -0.002 0.000 0.250 267 V C 2.209 178.327 176.094 0.040 0.000 1.061 267 V CA 2.484 64.930 62.300 0.243 0.000 1.064 267 V CB -0.691 31.279 31.823 0.245 0.000 0.670 267 V HN 0.685 nan 8.190 nan 0.000 0.461 268 E N -0.699 119.507 120.200 0.010 0.000 2.150 268 E HA -0.305 4.044 4.350 -0.002 0.000 0.193 268 E C 2.151 178.665 176.600 -0.142 0.000 0.985 268 E CA 1.518 57.885 56.400 -0.054 0.000 0.814 268 E CB -0.025 29.649 29.700 -0.043 0.000 0.752 268 E HN 0.700 nan 8.360 nan 0.000 0.466 269 Q N 0.408 120.111 119.800 -0.162 0.000 2.079 269 Q HA -0.150 4.189 4.340 -0.002 0.000 0.200 269 Q C 2.044 177.755 176.000 -0.482 0.000 0.974 269 Q CA 1.739 57.327 55.803 -0.358 0.000 0.840 269 Q CB -0.279 28.309 28.738 -0.250 0.000 0.898 269 Q HN 0.293 nan 8.270 nan 0.000 0.430 270 M N -0.746 118.692 119.600 -0.271 0.000 2.080 270 M HA -0.144 4.335 4.480 -0.002 0.000 0.260 270 M C 1.488 177.664 176.300 -0.208 0.000 1.068 270 M CA 1.608 56.755 55.300 -0.255 0.000 1.109 270 M CB -0.201 32.103 32.600 -0.493 0.000 1.342 270 M HN 0.246 nan 8.290 nan 0.000 0.405 271 M N -0.270 119.215 119.600 -0.190 0.000 2.159 271 M HA -0.128 4.351 4.480 -0.002 0.000 0.263 271 M C 2.123 178.318 176.300 -0.176 0.000 1.063 271 M CA 1.650 56.859 55.300 -0.152 0.000 1.110 271 M CB -1.583 30.956 32.600 -0.101 0.000 1.374 271 M HN 0.293 nan 8.290 nan 0.000 0.411 272 K N 0.443 120.696 120.400 -0.246 0.000 2.026 272 K HA -0.166 4.153 4.320 -0.002 0.000 0.208 272 K C 1.778 178.191 176.600 -0.312 0.000 1.048 272 K CA 1.709 57.813 56.287 -0.306 0.000 0.929 272 K CB -0.558 31.712 32.500 -0.383 0.000 0.713 272 K HN 0.175 nan 8.250 nan 0.000 0.439 273 Y N 0.818 120.994 120.300 -0.207 0.000 2.181 273 Y HA -0.073 4.476 4.550 -0.002 0.000 0.288 273 Y C 2.080 177.866 175.900 -0.191 0.000 1.146 273 Y CA 1.126 59.122 58.100 -0.174 0.000 1.164 273 Y CB -0.593 37.881 38.460 0.022 0.000 0.982 273 Y HN -0.023 nan 8.280 nan 0.000 0.515 274 L N -0.332 120.890 121.223 -0.002 0.000 2.083 274 L HA -0.227 4.112 4.340 -0.002 0.000 0.209 274 L C 1.882 178.684 176.870 -0.113 0.000 1.083 274 L CA 1.430 56.233 54.840 -0.061 0.000 0.752 274 L CB -0.487 41.505 42.059 -0.111 0.000 0.899 274 L HN 0.183 nan 8.230 nan 0.000 0.433 275 D N -0.355 119.951 120.400 -0.157 0.000 2.178 275 D HA -0.137 4.502 4.640 -0.002 0.000 0.202 275 D C 1.880 178.049 176.300 -0.217 0.000 0.974 275 D CA 0.831 54.737 54.000 -0.157 0.000 0.841 275 D CB -0.330 40.382 40.800 -0.147 0.000 0.953 275 D HN 0.282 nan 8.370 nan 0.000 0.478 276 N N 0.757 119.219 118.700 -0.397 0.000 2.142 276 N HA -0.089 4.650 4.740 -0.002 0.000 0.186 276 N C 1.973 177.288 175.510 -0.326 0.000 1.023 276 N CA 1.302 53.973 53.050 -0.631 0.000 0.852 276 N CB -0.642 36.817 38.487 -1.712 0.000 0.998 276 N HN 0.256 nan 8.380 nan 0.000 0.424 277 G N 0.850 109.567 108.800 -0.139 0.000 2.402 277 G HA2 -0.260 3.699 3.960 -0.002 0.000 0.216 277 G HA3 -0.260 3.699 3.960 -0.002 0.000 0.216 277 G C 1.622 176.539 174.900 0.028 0.000 1.162 277 G CA 0.560 45.718 45.100 0.096 0.000 0.777 277 G HN 0.291 nan 8.290 nan 0.000 0.539 278 R N 0.560 121.046 120.500 -0.023 0.000 2.081 278 R HA 0.013 4.352 4.340 -0.002 0.000 0.235 278 R C 2.773 179.067 176.300 -0.010 0.000 1.131 278 R CA 1.507 57.597 56.100 -0.015 0.000 0.960 278 R CB -0.361 29.921 30.300 -0.031 0.000 0.856 278 R HN 0.283 nan 8.270 nan 0.000 0.436 279 A N 0.444 123.244 122.820 -0.032 0.000 1.969 279 A HA 0.015 4.334 4.320 -0.002 0.000 0.218 279 A C 2.064 179.653 177.584 0.009 0.000 1.169 279 A CA 1.360 53.384 52.037 -0.021 0.000 0.635 279 A CB -0.402 18.569 19.000 -0.049 0.000 0.810 279 A HN 0.487 nan 8.150 nan 0.000 0.445 280 A N -1.103 121.737 122.820 0.033 0.000 2.276 280 A HA 0.323 4.641 4.320 -0.002 0.000 0.212 280 A C 0.680 178.285 177.584 0.036 0.000 1.230 280 A CA 0.972 53.045 52.037 0.060 0.000 0.844 280 A CB -0.626 18.453 19.000 0.132 0.000 0.860 280 A HN 0.645 nan 8.150 nan 0.000 0.486 281 D N -1.067 119.348 120.400 0.025 0.000 2.746 281 D HA -0.121 4.518 4.640 -0.002 0.000 0.236 281 D C -0.492 175.818 176.300 0.017 0.000 1.129 281 D CA 0.652 54.663 54.000 0.019 0.000 0.691 281 D CB -1.006 39.804 40.800 0.016 0.000 1.077 281 D HN 0.387 nan 8.370 nan 0.000 0.432 282 Q N -0.104 119.709 119.800 0.021 0.000 2.377 282 Q HA 0.230 4.569 4.340 -0.002 0.000 0.249 282 Q C -1.377 174.635 176.000 0.021 0.000 1.005 282 Q CA -1.610 54.202 55.803 0.015 0.000 0.912 282 Q CB 1.288 30.040 28.738 0.024 0.000 1.223 282 Q HN 0.288 nan 8.270 nan 0.000 0.459 283 P HA -0.165 nan 4.420 nan 0.000 0.215 283 P C 0.794 178.121 177.300 0.045 0.000 1.153 283 P CA 1.168 64.291 63.100 0.039 0.000 0.853 283 P CB 0.358 32.083 31.700 0.041 0.000 0.788 284 R N -0.107 120.415 120.500 0.036 0.000 2.159 284 R HA -0.084 4.255 4.340 -0.002 0.000 0.237 284 R C 2.444 178.758 176.300 0.024 0.000 1.131 284 R CA 1.359 57.482 56.100 0.039 0.000 0.982 284 R CB -0.927 29.388 30.300 0.026 0.000 0.868 284 R HN 0.177 nan 8.270 nan 0.000 0.453 285 A N 1.319 124.147 122.820 0.014 0.000 1.902 285 A HA -0.179 4.140 4.320 -0.002 0.000 0.217 285 A C 1.924 179.482 177.584 -0.042 0.000 1.181 285 A CA 1.275 53.305 52.037 -0.011 0.000 0.623 285 A CB -0.189 18.811 19.000 -0.001 0.000 0.818 285 A HN 0.161 nan 8.150 nan 0.000 0.443 286 E N -0.637 119.559 120.200 -0.007 0.000 2.106 286 E HA -0.134 4.215 4.350 -0.002 0.000 0.192 286 E C 1.989 178.587 176.600 -0.003 0.000 0.984 286 E CA 0.985 57.382 56.400 -0.005 0.000 0.806 286 E CB -0.412 29.328 29.700 0.068 0.000 0.750 286 E HN 0.521 nan 8.360 nan 0.000 0.458 287 L N 0.915 122.180 121.223 0.070 0.000 1.994 287 L HA -0.145 4.194 4.340 -0.002 0.000 0.208 287 L C 2.298 179.201 176.870 0.056 0.000 1.071 287 L CA 1.448 56.389 54.840 0.168 0.000 0.745 287 L CB -0.513 41.663 42.059 0.194 0.000 0.892 287 L HN 0.071 nan 8.230 nan 0.000 0.431 288 L N -1.369 119.844 121.223 -0.017 0.000 2.131 288 L HA -0.226 4.113 4.340 -0.002 0.000 0.210 288 L C 2.499 179.270 176.870 -0.165 0.000 1.092 288 L CA 1.011 55.801 54.840 -0.084 0.000 0.759 288 L CB -0.423 41.584 42.059 -0.087 0.000 0.903 288 L HN 0.347 nan 8.230 nan 0.000 0.435 289 L N -0.673 120.416 121.223 -0.222 0.000 2.056 289 L HA -0.110 4.229 4.340 -0.002 0.000 0.207 289 L C 2.593 179.283 176.870 -0.300 0.000 1.078 289 L CA 1.333 55.959 54.840 -0.356 0.000 0.749 289 L CB -0.765 40.919 42.059 -0.625 0.000 0.901 289 L HN 0.277 nan 8.230 nan 0.000 0.433 290 G N -0.519 108.050 108.800 -0.386 0.000 2.418 290 G HA2 -0.311 3.648 3.960 -0.002 0.000 0.217 290 G HA3 -0.311 3.648 3.960 -0.002 0.000 0.217 290 G C 1.644 176.239 174.900 -0.508 0.000 1.158 290 G CA 0.785 45.443 45.100 -0.736 0.000 0.771 290 G HN 0.230 nan 8.290 nan 0.000 0.545 291 K N -0.224 119.998 120.400 -0.297 0.000 2.147 291 K HA 0.107 4.426 4.320 -0.002 0.000 0.205 291 K C 2.475 179.079 176.600 0.007 0.000 1.049 291 K CA 0.561 56.825 56.287 -0.037 0.000 0.936 291 K CB -0.240 32.208 32.500 -0.088 0.000 0.722 291 K HN 0.295 nan 8.250 nan 0.000 0.446 292 L N -0.296 120.851 121.223 -0.126 0.000 2.046 292 L HA -0.221 4.118 4.340 -0.002 0.000 0.208 292 L C 1.891 178.619 176.870 -0.237 0.000 1.077 292 L CA 1.442 56.165 54.840 -0.195 0.000 0.747 292 L CB -0.339 41.461 42.059 -0.431 0.000 0.896 292 L HN 0.289 nan 8.230 nan 0.000 0.432 293 Y N -2.550 117.768 120.300 0.031 0.000 2.457 293 Y HA -0.213 4.336 4.550 -0.002 0.000 0.292 293 Y C 2.245 178.208 175.900 0.104 0.000 1.125 293 Y CA 0.735 58.868 58.100 0.056 0.000 1.254 293 Y CB -0.485 38.000 38.460 0.042 0.000 1.012 293 Y HN 0.111 nan 8.280 nan 0.000 0.555 294 Y N 1.124 121.485 120.300 0.102 0.000 2.153 294 Y HA -0.151 4.397 4.550 -0.002 0.000 0.289 294 Y C 1.984 177.913 175.900 0.049 0.000 1.127 294 Y CA 1.751 59.920 58.100 0.115 0.000 1.131 294 Y CB -0.200 38.370 38.460 0.184 0.000 0.995 294 Y HN 0.109 nan 8.280 nan 0.000 0.505 295 E N -0.903 119.361 120.200 0.106 0.000 2.112 295 E HA 0.051 4.400 4.350 -0.002 0.000 0.190 295 E C 1.435 178.024 176.600 -0.017 0.000 0.979 295 E CA 0.703 57.104 56.400 0.003 0.000 0.814 295 E CB -0.266 29.515 29.700 0.136 0.000 0.762 295 E HN 0.601 nan 8.360 nan 0.000 0.460 296 G N 2.061 110.873 108.800 0.019 0.000 2.198 296 G HA2 -0.363 3.596 3.960 -0.002 0.000 0.260 296 G HA3 -0.363 3.596 3.960 -0.002 0.000 0.260 296 G C 0.770 175.670 174.900 -0.001 0.000 1.025 296 G CA 0.982 46.083 45.100 0.001 0.000 0.769 296 G HN 0.269 nan 8.290 nan 0.000 0.507 297 K N -1.410 119.017 120.400 0.045 0.000 2.098 297 K HA 0.084 4.403 4.320 -0.002 0.000 0.203 297 K C 1.912 178.439 176.600 -0.121 0.000 1.051 297 K CA 1.050 57.322 56.287 -0.026 0.000 0.957 297 K CB -0.050 32.471 32.500 0.037 0.000 0.738 297 K HN 0.464 nan 8.250 nan 0.000 0.447 298 W N 0.942 122.196 121.300 -0.077 0.000 2.762 298 W HA 0.108 4.766 4.660 -0.002 0.000 0.265 298 W C 0.429 176.890 176.519 -0.096 0.000 1.263 298 W CA -0.161 57.131 57.345 -0.089 0.000 1.411 298 W CB 0.602 30.013 29.460 -0.082 0.000 1.065 298 W HN -0.157 nan 8.180 nan 0.000 0.609 299 V N -3.399 116.565 119.914 0.084 0.000 3.114 299 V HA 0.628 4.747 4.120 -0.002 0.000 0.308 299 V C -2.824 173.286 176.094 0.027 0.000 1.168 299 V CA -3.477 58.838 62.300 0.025 0.000 1.015 299 V CB 1.273 33.056 31.823 -0.065 0.000 1.050 299 V HN -0.382 nan 8.190 nan 0.000 0.433 300 P HA 0.343 nan 4.420 nan 0.000 0.267 300 P C 0.151 177.513 177.300 0.104 0.000 1.209 300 P CA 0.630 63.764 63.100 0.057 0.000 0.763 300 P CB 0.428 32.163 31.700 0.058 0.000 0.816 301 A N 3.281 126.136 122.820 0.059 0.000 2.583 301 A HA 0.178 4.497 4.320 -0.002 0.000 0.231 301 A C 0.435 178.089 177.584 0.118 0.000 1.065 301 A CA 0.821 52.904 52.037 0.076 0.000 0.760 301 A CB -0.193 18.784 19.000 -0.037 0.000 1.001 301 A HN 0.565 nan 8.150 nan 0.000 0.509 302 D N 0.411 120.908 120.400 0.163 0.000 2.362 302 D HA 0.396 5.035 4.640 -0.002 0.000 0.232 302 D C 0.635 176.988 176.300 0.089 0.000 1.329 302 D CA 0.261 54.319 54.000 0.097 0.000 0.944 302 D CB 0.547 41.382 40.800 0.059 0.000 1.471 302 D HN 0.533 nan 8.370 nan 0.000 0.533 303 A N 3.910 126.785 122.820 0.092 0.000 1.892 303 A HA -0.239 4.080 4.320 -0.002 0.000 0.218 303 A C 1.990 179.633 177.584 0.098 0.000 1.188 303 A CA 1.630 53.757 52.037 0.149 0.000 0.631 303 A CB -0.191 18.921 19.000 0.187 0.000 0.822 303 A HN 0.549 nan 8.150 nan 0.000 0.447 304 K N -0.641 119.783 120.400 0.040 0.000 2.009 304 K HA -0.123 4.196 4.320 -0.002 0.000 0.210 304 K C 2.363 178.903 176.600 -0.100 0.000 1.049 304 K CA 1.351 57.632 56.287 -0.010 0.000 0.929 304 K CB -0.375 32.107 32.500 -0.029 0.000 0.714 304 K HN 0.467 nan 8.250 nan 0.000 0.440 305 A N 1.260 123.966 122.820 -0.189 0.000 1.902 305 A HA -0.149 4.170 4.320 -0.002 0.000 0.217 305 A C 2.347 179.756 177.584 -0.293 0.000 1.181 305 A CA 1.944 53.748 52.037 -0.388 0.000 0.623 305 A CB -0.809 17.756 19.000 -0.726 0.000 0.818 305 A HN 0.372 nan 8.150 nan 0.000 0.443 306 A N -0.304 122.468 122.820 -0.080 0.000 1.883 306 A HA -0.232 4.086 4.320 -0.002 0.000 0.217 306 A C 2.050 179.549 177.584 -0.141 0.000 1.186 306 A CA 1.941 53.938 52.037 -0.067 0.000 0.624 306 A CB -0.649 18.453 19.000 0.169 0.000 0.822 306 A HN 0.690 nan 8.150 nan 0.000 0.444 307 E N -0.123 120.094 120.200 0.028 0.000 2.058 307 E HA -0.182 4.167 4.350 -0.002 0.000 0.194 307 E C 2.161 178.757 176.600 -0.007 0.000 0.997 307 E CA 1.222 57.669 56.400 0.079 0.000 0.801 307 E CB -0.304 29.440 29.700 0.073 0.000 0.746 307 E HN 0.539 nan 8.360 nan 0.000 0.450 308 A N 1.421 124.152 122.820 -0.147 0.000 1.859 308 A HA -0.249 4.070 4.320 -0.002 0.000 0.217 308 A C 2.044 179.502 177.584 -0.211 0.000 1.198 308 A CA 1.934 53.835 52.037 -0.227 0.000 0.629 308 A CB -1.123 17.628 19.000 -0.416 0.000 0.830 308 A HN 0.429 nan 8.150 nan 0.000 0.446 309 H N -1.563 117.422 119.070 -0.142 0.000 2.352 309 H HA -0.125 4.430 4.556 -0.002 0.000 0.299 309 H C 2.017 177.293 175.328 -0.086 0.000 1.097 309 H CA 1.720 57.675 56.048 -0.155 0.000 1.311 309 H CB -0.598 29.018 29.762 -0.242 0.000 1.377 309 H HN 0.540 nan 8.280 nan 0.000 0.504 310 F N 1.461 121.471 119.950 0.100 0.000 2.134 310 F HA -0.101 4.425 4.527 -0.002 0.000 0.299 310 F C 2.542 178.366 175.800 0.040 0.000 1.097 310 F CA 0.826 58.856 58.000 0.051 0.000 1.264 310 F CB -0.633 38.360 39.000 -0.013 0.000 1.001 310 F HN 0.174 nan 8.300 nan 0.000 0.479 311 E N 0.223 120.547 120.200 0.206 0.000 2.097 311 E HA -0.247 4.101 4.350 -0.002 0.000 0.196 311 E C 1.968 178.639 176.600 0.117 0.000 1.000 311 E CA 1.409 57.892 56.400 0.139 0.000 0.804 311 E CB -0.290 29.464 29.700 0.090 0.000 0.740 311 E HN 0.367 nan 8.360 nan 0.000 0.454 312 K N -0.267 120.191 120.400 0.097 0.000 2.519 312 K HA -0.054 4.265 4.320 -0.002 0.000 0.196 312 K C 1.355 178.014 176.600 0.097 0.000 1.041 312 K CA 0.729 57.066 56.287 0.083 0.000 0.954 312 K CB 0.198 32.743 32.500 0.075 0.000 0.774 312 K HN 0.048 nan 8.250 nan 0.000 0.480 313 A N 0.397 123.297 122.820 0.132 0.000 2.431 313 A HA 0.142 4.461 4.320 -0.002 0.000 0.239 313 A C 0.318 177.974 177.584 0.120 0.000 1.230 313 A CA -0.356 51.757 52.037 0.127 0.000 0.928 313 A CB 0.641 19.740 19.000 0.165 0.000 1.006 313 A HN -0.025 nan 8.150 nan 0.000 0.520 314 V N 0.649 120.638 119.914 0.125 0.000 2.529 314 V HA 0.422 4.541 4.120 -0.002 0.000 0.292 314 V C 1.613 177.756 176.094 0.082 0.000 1.028 314 V CA 1.452 63.821 62.300 0.115 0.000 1.074 314 V CB 0.243 32.151 31.823 0.141 0.000 0.958 314 V HN 1.119 nan 8.190 nan 0.000 0.481 315 G N 4.662 113.503 108.800 0.067 0.000 2.195 315 G HA2 -0.213 3.745 3.960 -0.002 0.000 0.246 315 G HA3 -0.213 3.745 3.960 -0.002 0.000 0.246 315 G C 0.933 175.857 174.900 0.040 0.000 0.984 315 G CA 0.369 45.497 45.100 0.047 0.000 0.633 315 G HN 0.583 nan 8.290 nan 0.000 0.525 316 R N -0.347 120.182 120.500 0.049 0.000 2.310 316 R HA 0.244 4.583 4.340 -0.002 0.000 0.199 316 R C -0.095 176.230 176.300 0.042 0.000 0.891 316 R CA 0.293 56.418 56.100 0.041 0.000 1.060 316 R CB 0.477 30.804 30.300 0.045 0.000 1.188 316 R HN 0.376 nan 8.270 nan 0.000 0.607 317 E N 1.709 121.942 120.200 0.056 0.000 2.185 317 E HA 0.176 4.525 4.350 -0.002 0.000 0.261 317 E C 1.014 177.638 176.600 0.040 0.000 0.879 317 E CA -0.366 56.066 56.400 0.053 0.000 0.756 317 E CB 2.765 32.515 29.700 0.084 0.000 1.152 317 E HN -0.263 nan 8.360 nan 0.000 0.416 318 V N 2.562 122.484 119.914 0.013 0.000 2.324 318 V HA -0.331 3.788 4.120 -0.002 0.000 0.250 318 V C 2.118 178.186 176.094 -0.042 0.000 1.060 318 V CA 2.626 64.919 62.300 -0.011 0.000 1.042 318 V CB -0.576 31.228 31.823 -0.031 0.000 0.650 318 V HN 0.761 nan 8.190 nan 0.000 0.450 319 A N -0.404 122.376 122.820 -0.066 0.000 2.178 319 A HA 0.027 4.346 4.320 -0.002 0.000 0.218 319 A C 2.361 179.851 177.584 -0.157 0.000 1.157 319 A CA 1.621 53.555 52.037 -0.172 0.000 0.689 319 A CB -0.558 18.353 19.000 -0.149 0.000 0.787 319 A HN 0.588 nan 8.150 nan 0.000 0.465 320 A N 0.308 123.122 122.820 -0.011 0.000 1.877 320 A HA -0.201 4.118 4.320 -0.002 0.000 0.216 320 A C 1.805 179.308 177.584 -0.135 0.000 1.186 320 A CA 1.689 53.723 52.037 -0.006 0.000 0.620 320 A CB -0.519 18.559 19.000 0.131 0.000 0.822 320 A HN 0.484 nan 8.150 nan 0.000 0.443 321 D N -1.804 118.581 120.400 -0.025 0.000 2.182 321 D HA -0.169 4.470 4.640 -0.002 0.000 0.201 321 D C 1.630 177.893 176.300 -0.062 0.000 0.986 321 D CA 1.613 55.639 54.000 0.043 0.000 0.847 321 D CB -0.243 40.629 40.800 0.119 0.000 0.942 321 D HN 0.646 nan 8.370 nan 0.000 0.467 322 Y N 0.734 120.848 120.300 -0.309 0.000 2.133 322 Y HA -0.289 4.260 4.550 -0.002 0.000 0.287 322 Y C 2.088 177.687 175.900 -0.502 0.000 1.134 322 Y CA 1.512 59.374 58.100 -0.397 0.000 1.133 322 Y CB -0.602 37.546 38.460 -0.519 0.000 0.987 322 Y HN -0.108 nan 8.280 nan 0.000 0.502 323 Y N 0.112 120.086 120.300 -0.543 0.000 2.207 323 Y HA -0.242 4.306 4.550 -0.002 0.000 0.287 323 Y C 2.481 177.830 175.900 -0.917 0.000 1.156 323 Y CA 1.490 58.996 58.100 -0.990 0.000 1.182 323 Y CB -1.019 36.395 38.460 -1.744 0.000 0.979 323 Y HN 0.165 nan 8.280 nan 0.000 0.521 324 L N -0.938 119.854 121.223 -0.719 0.000 2.083 324 L HA -0.185 4.154 4.340 -0.002 0.000 0.209 324 L C 2.618 178.998 176.870 -0.817 0.000 1.083 324 L CA 1.373 55.751 54.840 -0.769 0.000 0.752 324 L CB -0.967 40.631 42.059 -0.769 0.000 0.899 324 L HN 0.343 nan 8.230 nan 0.000 0.433 325 G N -1.409 107.094 108.800 -0.494 0.000 2.408 325 G HA2 -0.215 3.744 3.960 -0.002 0.000 0.217 325 G HA3 -0.215 3.744 3.960 -0.002 0.000 0.217 325 G C 1.508 176.226 174.900 -0.303 0.000 1.150 325 G CA 0.147 45.083 45.100 -0.274 0.000 0.776 325 G HN 0.259 nan 8.290 nan 0.000 0.542 326 Q N 0.216 119.773 119.800 -0.404 0.000 2.083 326 Q HA 0.052 4.391 4.340 -0.002 0.000 0.198 326 Q C 2.748 178.588 176.000 -0.267 0.000 0.969 326 Q CA 0.598 56.220 55.803 -0.301 0.000 0.838 326 Q CB -0.302 28.321 28.738 -0.191 0.000 0.900 326 Q HN 0.549 nan 8.270 nan 0.000 0.436 327 I N 0.146 120.591 120.570 -0.209 0.000 2.127 327 I HA -0.318 3.851 4.170 -0.002 0.000 0.241 327 I C 2.101 178.148 176.117 -0.117 0.000 1.075 327 I CA 1.477 62.700 61.300 -0.130 0.000 1.334 327 I CB -0.479 37.434 38.000 -0.146 0.000 1.040 327 I HN 0.145 nan 8.210 nan 0.000 0.405 328 Y N 0.456 120.740 120.300 -0.026 0.000 2.293 328 Y HA -0.154 4.394 4.550 -0.002 0.000 0.291 328 Y C 2.648 178.531 175.900 -0.028 0.000 1.137 328 Y CA 0.897 59.029 58.100 0.054 0.000 1.202 328 Y CB -0.939 37.557 38.460 0.060 0.000 0.990 328 Y HN 0.132 nan 8.280 nan 0.000 0.537 329 R N 0.362 120.864 120.500 0.004 0.000 2.062 329 R HA -0.091 4.248 4.340 -0.002 0.000 0.231 329 R C 2.013 178.233 176.300 -0.134 0.000 1.136 329 R CA 1.105 57.155 56.100 -0.084 0.000 0.948 329 R CB 0.022 30.234 30.300 -0.147 0.000 0.845 329 R HN 0.015 nan 8.270 nan 0.000 0.430 330 R N -0.236 120.105 120.500 -0.265 0.000 2.316 330 R HA 0.031 4.370 4.340 -0.002 0.000 0.202 330 R C 0.926 177.095 176.300 -0.218 0.000 1.029 330 R CA 0.891 56.778 56.100 -0.355 0.000 1.018 330 R CB -0.173 29.623 30.300 -0.840 0.000 0.888 330 R HN 0.651 nan 8.270 nan 0.000 0.471 331 G N 0.666 109.405 108.800 -0.102 0.000 2.160 331 G HA2 -0.308 3.651 3.960 -0.002 0.000 0.251 331 G HA3 -0.308 3.651 3.960 -0.002 0.000 0.251 331 G C 0.460 175.467 174.900 0.180 0.000 1.008 331 G CA 0.363 45.487 45.100 0.040 0.000 0.724 331 G HN 0.260 nan 8.290 nan 0.000 0.514 332 Y N -0.257 120.106 120.300 0.106 0.000 2.298 332 Y HA -0.013 4.536 4.550 -0.002 0.000 0.287 332 Y C 2.750 178.721 175.900 0.119 0.000 1.164 332 Y CA 1.171 59.329 58.100 0.097 0.000 1.229 332 Y CB -0.486 38.035 38.460 0.102 0.000 0.977 332 Y HN 0.448 nan 8.280 nan 0.000 0.538 333 L N -1.565 119.859 121.223 0.335 0.000 2.599 333 L HA 0.104 4.443 4.340 -0.002 0.000 0.230 333 L C 1.904 178.904 176.870 0.216 0.000 1.141 333 L CA 0.938 55.943 54.840 0.276 0.000 0.877 333 L CB -0.261 42.007 42.059 0.349 0.000 1.009 333 L HN 0.433 nan 8.230 nan 0.000 0.447 334 G N -1.177 107.730 108.800 0.178 0.000 2.796 334 G HA2 -0.171 3.788 3.960 -0.002 0.000 0.198 334 G HA3 -0.171 3.788 3.960 -0.002 0.000 0.198 334 G C 0.228 175.152 174.900 0.039 0.000 1.062 334 G CA -0.021 45.142 45.100 0.105 0.000 0.752 334 G HN 0.343 nan 8.290 nan 0.000 0.487 335 K N 0.210 120.603 120.400 -0.011 0.000 2.395 335 K HA 0.923 5.242 4.320 -0.002 0.000 0.245 335 K C -0.435 175.987 176.600 -0.297 0.000 1.017 335 K CA 0.026 56.178 56.287 -0.225 0.000 0.852 335 K CB 1.935 34.168 32.500 -0.446 0.000 1.311 335 K HN 1.051 nan 8.250 nan 0.000 0.452 336 V N 1.571 121.279 119.914 -0.343 0.000 2.427 336 V HA 0.446 4.565 4.120 -0.002 0.000 0.286 336 V C -1.281 174.573 176.094 -0.400 0.000 1.034 336 V CA -0.573 61.595 62.300 -0.220 0.000 0.893 336 V CB 0.797 32.544 31.823 -0.127 0.000 0.982 336 V HN 0.755 nan 8.190 nan 0.000 0.452 337 Y N 6.024 126.323 120.300 -0.003 0.000 2.712 337 Y HA 0.335 4.884 4.550 -0.002 0.000 0.328 337 Y C -1.788 174.076 175.900 -0.060 0.000 0.995 337 Y CA -2.190 55.867 58.100 -0.073 0.000 1.283 337 Y CB 1.155 39.483 38.460 -0.219 0.000 1.092 337 Y HN 0.512 nan 8.280 nan 0.000 0.519 338 P HA -0.235 nan 4.420 nan 0.000 0.214 338 P C 1.648 178.940 177.300 -0.014 0.000 1.163 338 P CA 1.399 64.486 63.100 -0.022 0.000 0.889 338 P CB 0.501 32.183 31.700 -0.031 0.000 0.790 339 Q N 0.046 119.853 119.800 0.011 0.000 2.119 339 Q HA -0.121 4.218 4.340 -0.002 0.000 0.201 339 Q C 1.998 178.005 176.000 0.012 0.000 0.972 339 Q CA 1.729 57.537 55.803 0.008 0.000 0.847 339 Q CB -0.664 28.081 28.738 0.012 0.000 0.903 339 Q HN 0.101 nan 8.270 nan 0.000 0.433 340 K N -0.533 119.872 120.400 0.009 0.000 2.032 340 K HA -0.147 4.171 4.320 -0.002 0.000 0.209 340 K C 2.010 178.765 176.600 0.260 0.000 1.048 340 K CA 1.240 57.542 56.287 0.026 0.000 0.927 340 K CB -0.329 31.928 32.500 -0.405 0.000 0.712 340 K HN 0.268 nan 8.250 nan 0.000 0.441 341 A N 1.489 124.436 122.820 0.211 0.000 1.883 341 A HA -0.202 4.116 4.320 -0.002 0.000 0.217 341 A C 2.130 179.738 177.584 0.040 0.000 1.186 341 A CA 1.478 53.618 52.037 0.171 0.000 0.624 341 A CB -0.660 18.370 19.000 0.050 0.000 0.822 341 A HN 0.274 nan 8.150 nan 0.000 0.444 342 L N 0.091 121.286 121.223 -0.047 0.000 1.994 342 L HA -0.176 4.163 4.340 -0.002 0.000 0.208 342 L C 1.827 178.667 176.870 -0.049 0.000 1.071 342 L CA 2.629 57.399 54.840 -0.116 0.000 0.745 342 L CB -0.708 41.277 42.059 -0.123 0.000 0.892 342 L HN 0.375 nan 8.230 nan 0.000 0.431 343 D N -0.962 119.427 120.400 -0.017 0.000 2.103 343 D HA -0.252 4.387 4.640 -0.002 0.000 0.190 343 D C 2.073 178.328 176.300 -0.075 0.000 0.997 343 D CA 2.186 56.147 54.000 -0.065 0.000 0.833 343 D CB -0.435 40.286 40.800 -0.131 0.000 0.961 343 D HN 0.547 nan 8.370 nan 0.000 0.447 344 H N -0.035 119.047 119.070 0.020 0.000 2.387 344 H HA 0.046 4.601 4.556 -0.002 0.000 0.299 344 H C 2.290 177.610 175.328 -0.014 0.000 1.090 344 H CA 0.652 56.710 56.048 0.016 0.000 1.332 344 H CB -0.137 29.652 29.762 0.045 0.000 1.386 344 H HN 0.062 nan 8.280 nan 0.000 0.516 345 L N -0.488 120.782 121.223 0.078 0.000 2.093 345 L HA -0.149 4.190 4.340 -0.002 0.000 0.208 345 L C 2.136 179.019 176.870 0.022 0.000 1.085 345 L CA 0.421 55.275 54.840 0.023 0.000 0.755 345 L CB -0.208 41.814 42.059 -0.061 0.000 0.904 345 L HN 0.259 nan 8.230 nan 0.000 0.435 346 L N -0.467 120.751 121.223 -0.009 0.000 2.027 346 L HA -0.162 4.177 4.340 -0.002 0.000 0.206 346 L C 2.495 179.393 176.870 0.046 0.000 1.074 346 L CA 2.010 56.864 54.840 0.022 0.000 0.745 346 L CB -0.809 41.256 42.059 0.011 0.000 0.898 346 L HN 0.129 nan 8.230 nan 0.000 0.433 347 T N -0.075 114.491 114.554 0.020 0.000 2.635 347 T HA -0.251 4.098 4.350 -0.002 0.000 0.267 347 T C 1.889 176.608 174.700 0.031 0.000 1.040 347 T CA 1.708 63.817 62.100 0.016 0.000 1.156 347 T CB -0.614 68.250 68.868 -0.007 0.000 0.863 347 T HN 0.521 nan 8.240 nan 0.000 0.430 348 A N 1.406 124.252 122.820 0.043 0.000 1.908 348 A HA 0.051 4.370 4.320 -0.002 0.000 0.218 348 A C 2.647 180.249 177.584 0.030 0.000 1.181 348 A CA 2.118 54.175 52.037 0.035 0.000 0.627 348 A CB -1.183 17.854 19.000 0.062 0.000 0.818 348 A HN 0.539 nan 8.150 nan 0.000 0.445 349 A N -0.387 122.470 122.820 0.061 0.000 1.902 349 A HA -0.150 4.168 4.320 -0.002 0.000 0.217 349 A C 2.194 179.815 177.584 0.061 0.000 1.181 349 A CA 1.527 53.611 52.037 0.077 0.000 0.623 349 A CB -0.420 18.667 19.000 0.145 0.000 0.818 349 A HN 0.548 nan 8.150 nan 0.000 0.443 350 R N -0.453 120.083 120.500 0.060 0.000 2.280 350 R HA 0.029 4.368 4.340 -0.002 0.000 0.207 350 R C 0.773 177.088 176.300 0.024 0.000 1.043 350 R CA 1.027 57.154 56.100 0.045 0.000 1.006 350 R CB -0.268 30.060 30.300 0.046 0.000 0.885 350 R HN 0.628 nan 8.270 nan 0.000 0.467 351 N N -0.501 118.209 118.700 0.016 0.000 2.268 351 N HA 0.063 4.802 4.740 -0.002 0.000 0.204 351 N C 0.368 175.875 175.510 -0.006 0.000 1.124 351 N CA 0.240 53.292 53.050 0.004 0.000 0.838 351 N CB 1.157 39.645 38.487 0.002 0.000 0.994 351 N HN 0.289 nan 8.380 nan 0.000 0.489 352 G N 1.258 110.056 108.800 -0.004 0.000 2.175 352 G HA2 -0.309 3.650 3.960 -0.002 0.000 0.244 352 G HA3 -0.309 3.650 3.960 -0.002 0.000 0.244 352 G C 0.173 175.050 174.900 -0.039 0.000 0.982 352 G CA -0.301 44.791 45.100 -0.014 0.000 0.641 352 G HN 0.386 nan 8.290 nan 0.000 0.527 353 Q N 1.843 121.608 119.800 -0.058 0.000 2.256 353 Q HA 0.285 4.624 4.340 -0.002 0.000 0.281 353 Q C 1.706 177.636 176.000 -0.117 0.000 1.162 353 Q CA 0.748 56.473 55.803 -0.130 0.000 0.943 353 Q CB 0.212 28.852 28.738 -0.163 0.000 1.195 353 Q HN 0.564 nan 8.270 nan 0.000 0.403 354 N N 1.141 119.763 118.700 -0.129 0.000 2.513 354 N HA -0.173 4.566 4.740 -0.002 0.000 0.187 354 N C 0.289 175.756 175.510 -0.072 0.000 1.056 354 N CA 1.269 54.268 53.050 -0.085 0.000 0.907 354 N CB -0.078 38.362 38.487 -0.080 0.000 0.954 354 N HN 0.463 nan 8.380 nan 0.000 0.445 355 S N -3.026 112.586 115.700 -0.146 0.000 2.780 355 S HA 0.604 5.073 4.470 -0.002 0.000 0.248 355 S C 1.432 176.134 174.600 0.169 0.000 1.036 355 S CA -0.147 58.035 58.200 -0.029 0.000 1.061 355 S CB 0.314 63.446 63.200 -0.114 0.000 1.037 355 S HN 0.367 nan 8.310 nan 0.000 0.584 356 A N 2.637 125.537 122.820 0.132 0.000 1.930 356 A HA -0.046 4.273 4.320 -0.002 0.000 0.217 356 A C 1.887 179.609 177.584 0.230 0.000 1.175 356 A CA 1.507 53.707 52.037 0.271 0.000 0.627 356 A CB -0.599 18.514 19.000 0.189 0.000 0.815 356 A HN 0.452 nan 8.150 nan 0.000 0.443 357 D N -1.042 119.501 120.400 0.238 0.000 2.149 357 D HA -0.152 4.487 4.640 -0.002 0.000 0.198 357 D C 1.577 178.046 176.300 0.280 0.000 0.990 357 D CA 1.191 55.380 54.000 0.314 0.000 0.839 357 D CB -0.319 40.647 40.800 0.277 0.000 0.948 357 D HN 0.476 nan 8.370 nan 0.000 0.460 358 F N 1.620 121.652 119.950 0.137 0.000 2.146 358 F HA -0.098 4.427 4.527 -0.002 0.000 0.298 358 F C 2.285 178.140 175.800 0.091 0.000 1.096 358 F CA 1.355 59.423 58.000 0.114 0.000 1.275 358 F CB -0.178 38.880 39.000 0.097 0.000 1.008 358 F HN -0.088 nan 8.300 nan 0.000 0.480 359 A N 0.247 123.273 122.820 0.344 0.000 1.972 359 A HA -0.124 4.195 4.320 -0.002 0.000 0.219 359 A C 2.230 179.798 177.584 -0.027 0.000 1.169 359 A CA 1.800 53.932 52.037 0.159 0.000 0.635 359 A CB -1.099 17.956 19.000 0.093 0.000 0.810 359 A HN 0.505 nan 8.150 nan 0.000 0.446 360 I N -0.636 119.904 120.570 -0.050 0.000 2.406 360 I HA -0.159 4.010 4.170 -0.002 0.000 0.249 360 I C 2.879 178.928 176.117 -0.114 0.000 1.122 360 I CA 0.780 61.940 61.300 -0.232 0.000 1.431 360 I CB -0.262 37.449 38.000 -0.481 0.000 1.087 360 I HN 0.325 nan 8.210 nan 0.000 0.424 361 A N 0.395 123.225 122.820 0.017 0.000 1.933 361 A HA -0.246 4.073 4.320 -0.002 0.000 0.218 361 A C 2.258 179.816 177.584 -0.044 0.000 1.175 361 A CA 1.533 53.599 52.037 0.047 0.000 0.628 361 A CB -0.521 18.424 19.000 -0.092 0.000 0.814 361 A HN 0.457 nan 8.150 nan 0.000 0.444 362 Q N -1.231 118.488 119.800 -0.136 0.000 2.119 362 Q HA -0.111 4.228 4.340 -0.002 0.000 0.201 362 Q C 2.044 177.989 176.000 -0.092 0.000 0.972 362 Q CA 1.264 57.008 55.803 -0.099 0.000 0.847 362 Q CB -0.304 28.404 28.738 -0.051 0.000 0.903 362 Q HN 0.578 nan 8.270 nan 0.000 0.433 363 L N -0.303 120.810 121.223 -0.183 0.000 2.127 363 L HA -0.146 4.193 4.340 -0.002 0.000 0.211 363 L C 1.252 177.931 176.870 -0.319 0.000 1.089 363 L CA 1.705 56.356 54.840 -0.315 0.000 0.757 363 L CB -0.153 41.587 42.059 -0.530 0.000 0.899 363 L HN 0.092 nan 8.230 nan 0.000 0.434 364 F N -1.473 118.450 119.950 -0.045 0.000 2.727 364 F HA 0.175 4.701 4.527 -0.002 0.000 0.302 364 F C 1.936 177.733 175.800 -0.005 0.000 1.097 364 F CA 0.449 58.438 58.000 -0.018 0.000 1.330 364 F CB -0.372 38.630 39.000 0.004 0.000 1.084 364 F HN 0.288 nan 8.300 nan 0.000 0.578 365 S N -2.430 113.348 115.700 0.130 0.000 2.787 365 S HA 0.150 4.619 4.470 -0.002 0.000 0.255 365 S C 0.946 175.571 174.600 0.043 0.000 1.051 365 S CA -0.325 57.925 58.200 0.084 0.000 1.124 365 S CB -0.011 63.229 63.200 0.065 0.000 1.104 365 S HN 0.345 nan 8.310 nan 0.000 0.623 366 Q N 1.179 120.992 119.800 0.023 0.000 2.171 366 Q HA 0.408 4.747 4.340 -0.002 0.000 0.218 366 Q C 1.345 177.351 176.000 0.009 0.000 0.822 366 Q CA 0.064 55.875 55.803 0.013 0.000 0.987 366 Q CB 0.989 29.729 28.738 0.005 0.000 1.144 366 Q HN 0.602 nan 8.270 nan 0.000 0.494 367 G N 2.791 111.599 108.800 0.013 0.000 2.602 367 G HA2 -0.423 3.536 3.960 -0.002 0.000 0.310 367 G HA3 -0.423 3.536 3.960 -0.002 0.000 0.310 367 G C -0.024 174.869 174.900 -0.010 0.000 1.183 367 G CA 0.243 45.347 45.100 0.007 0.000 0.979 367 G HN 0.272 nan 8.290 nan 0.000 0.545 368 K N 0.686 121.081 120.400 -0.008 0.000 3.071 368 K HA -0.192 4.127 4.320 -0.002 0.000 0.262 368 K C 1.537 178.120 176.600 -0.030 0.000 0.977 368 K CA 2.336 58.614 56.287 -0.015 0.000 0.721 368 K CB -2.025 30.466 32.500 -0.016 0.000 1.293 368 K HN 2.743 nan 8.250 nan 0.000 0.475 369 G N -1.830 106.953 108.800 -0.029 0.000 2.339 369 G HA2 -0.247 3.712 3.960 -0.002 0.000 0.209 369 G HA3 -0.247 3.712 3.960 -0.002 0.000 0.209 369 G C 0.121 174.996 174.900 -0.041 0.000 1.015 369 G CA 0.090 45.163 45.100 -0.044 0.000 0.635 369 G HN 0.330 nan 8.290 nan 0.000 0.499 370 T N 1.815 116.347 114.554 -0.036 0.000 2.794 370 T HA 0.531 4.880 4.350 -0.002 0.000 0.280 370 T C 0.075 174.786 174.700 0.018 0.000 0.987 370 T CA -0.304 61.781 62.100 -0.026 0.000 0.993 370 T CB 2.049 70.871 68.868 -0.077 0.000 0.939 370 T HN 0.479 nan 8.240 nan 0.000 0.449 371 K N 4.863 125.291 120.400 0.048 0.000 2.447 371 K HA 0.114 4.433 4.320 -0.002 0.000 0.281 371 K C -2.000 174.673 176.600 0.122 0.000 1.031 371 K CA -1.284 55.044 56.287 0.070 0.000 1.019 371 K CB 0.309 32.851 32.500 0.069 0.000 0.918 371 K HN 0.278 nan 8.250 nan 0.000 0.476 372 P HA 0.046 nan 4.420 nan 0.000 0.272 372 P C -1.133 176.239 177.300 0.120 0.000 1.230 372 P CA 0.039 63.214 63.100 0.126 0.000 0.788 372 P CB 0.690 32.435 31.700 0.076 0.000 0.949 373 D N 1.971 122.444 120.400 0.121 0.000 2.319 373 D HA 0.183 4.822 4.640 -0.002 0.000 0.237 373 D C -2.143 174.151 176.300 -0.009 0.000 1.353 373 D CA -1.791 52.206 54.000 -0.004 0.000 0.992 373 D CB 1.301 41.991 40.800 -0.183 0.000 1.368 373 D HN -0.089 nan 8.370 nan 0.000 0.564 374 P HA -0.176 nan 4.420 nan 0.000 0.216 374 P C 1.709 179.039 177.300 0.051 0.000 1.157 374 P CA 0.627 63.746 63.100 0.033 0.000 0.880 374 P CB 0.437 32.141 31.700 0.007 0.000 0.791 375 L N -0.364 120.863 121.223 0.007 0.000 1.955 375 L HA -0.194 4.145 4.340 -0.002 0.000 0.213 375 L C 2.015 178.906 176.870 0.035 0.000 1.072 375 L CA 2.020 56.884 54.840 0.039 0.000 0.755 375 L CB -1.481 40.570 42.059 -0.013 0.000 0.888 375 L HN -0.100 nan 8.230 nan 0.000 0.432 376 N N -0.092 118.530 118.700 -0.129 0.000 2.061 376 N HA -0.223 4.516 4.740 -0.002 0.000 0.193 376 N C 1.784 177.369 175.510 0.126 0.000 1.030 376 N CA 1.709 54.670 53.050 -0.148 0.000 0.856 376 N CB -0.603 37.337 38.487 -0.912 0.000 1.023 376 N HN 0.545 nan 8.380 nan 0.000 0.424 377 A N 0.563 123.443 122.820 0.100 0.000 1.892 377 A HA -0.238 4.080 4.320 -0.002 0.000 0.218 377 A C 2.212 179.911 177.584 0.192 0.000 1.188 377 A CA 1.701 53.882 52.037 0.239 0.000 0.631 377 A CB -1.203 17.912 19.000 0.191 0.000 0.822 377 A HN 0.492 nan 8.150 nan 0.000 0.447 378 Y N 0.779 121.105 120.300 0.043 0.000 2.224 378 Y HA -0.139 4.410 4.550 -0.002 0.000 0.289 378 Y C 2.216 178.110 175.900 -0.011 0.000 1.146 378 Y CA 1.604 59.709 58.100 0.009 0.000 1.182 378 Y CB -0.521 37.932 38.460 -0.013 0.000 0.983 378 Y HN 0.060 nan 8.280 nan 0.000 0.524 379 V N -0.059 119.700 119.914 -0.258 0.000 2.237 379 V HA -0.314 3.804 4.120 -0.002 0.000 0.245 379 V C 2.169 177.972 176.094 -0.486 0.000 1.046 379 V CA 2.343 64.367 62.300 -0.459 0.000 1.007 379 V CB -1.099 30.509 31.823 -0.358 0.000 0.638 379 V HN 0.342 nan 8.190 nan 0.000 0.445 380 F N 0.367 120.264 119.950 -0.088 0.000 2.293 380 F HA -0.113 4.413 4.527 -0.002 0.000 0.300 380 F C 2.764 178.521 175.800 -0.070 0.000 1.086 380 F CA 1.479 59.458 58.000 -0.036 0.000 1.375 380 F CB -0.580 38.452 39.000 0.054 0.000 1.045 380 F HN 0.112 nan 8.300 nan 0.000 0.516 381 S N -0.545 115.160 115.700 0.007 0.000 2.382 381 S HA -0.179 4.289 4.470 -0.002 0.000 0.228 381 S C 2.164 176.707 174.600 -0.095 0.000 1.027 381 S CA 1.160 59.329 58.200 -0.051 0.000 0.991 381 S CB -0.109 63.077 63.200 -0.023 0.000 0.823 381 S HN 0.288 nan 8.310 nan 0.000 0.469 382 Q N 0.734 120.390 119.800 -0.240 0.000 2.083 382 Q HA 0.124 4.462 4.340 -0.002 0.000 0.198 382 Q C 2.346 178.255 176.000 -0.152 0.000 0.969 382 Q CA 0.994 56.649 55.803 -0.248 0.000 0.838 382 Q CB -0.652 27.805 28.738 -0.469 0.000 0.900 382 Q HN 0.538 nan 8.270 nan 0.000 0.436 383 L N 0.318 121.435 121.223 -0.177 0.000 2.083 383 L HA -0.153 4.186 4.340 -0.002 0.000 0.209 383 L C 2.319 179.184 176.870 -0.008 0.000 1.083 383 L CA 1.047 55.821 54.840 -0.110 0.000 0.752 383 L CB -0.625 41.341 42.059 -0.155 0.000 0.899 383 L HN 0.106 nan 8.230 nan 0.000 0.433 384 A N -0.001 122.845 122.820 0.044 0.000 2.131 384 A HA -0.216 4.103 4.320 -0.002 0.000 0.220 384 A C 2.211 179.862 177.584 0.112 0.000 1.158 384 A CA 1.422 53.538 52.037 0.131 0.000 0.665 384 A CB -0.390 18.737 19.000 0.212 0.000 0.795 384 A HN 0.378 nan 8.150 nan 0.000 0.460 385 K N 0.028 120.463 120.400 0.058 0.000 2.211 385 K HA -0.008 4.311 4.320 -0.002 0.000 0.204 385 K C 1.254 177.877 176.600 0.039 0.000 1.047 385 K CA 0.639 56.956 56.287 0.051 0.000 0.935 385 K CB -0.484 32.029 32.500 0.021 0.000 0.728 385 K HN 0.541 nan 8.250 nan 0.000 0.452 390 P HA -0.103 nan 4.420 nan 0.000 0.213 390 P C 1.333 178.675 177.300 0.071 0.000 1.170 390 P CA 1.291 64.417 63.100 0.043 0.000 0.898 390 P CB 0.236 31.954 31.700 0.031 0.000 0.787 391 E N -0.065 120.172 120.200 0.061 0.000 2.171 391 E HA -0.190 4.159 4.350 -0.002 0.000 0.197 391 E C 2.009 178.773 176.600 0.274 0.000 0.997 391 E CA 1.699 58.168 56.400 0.115 0.000 0.810 391 E CB -1.397 28.308 29.700 0.009 0.000 0.738 391 E HN 0.238 nan 8.360 nan 0.000 0.467 392 A N 1.048 124.007 122.820 0.233 0.000 1.897 392 A HA -0.139 4.180 4.320 -0.002 0.000 0.215 392 A C 1.952 179.666 177.584 0.216 0.000 1.181 392 A CA 1.287 53.539 52.037 0.358 0.000 0.620 392 A CB -0.332 18.811 19.000 0.238 0.000 0.821 392 A HN 0.139 nan 8.150 nan 0.000 0.443 393 N N 0.409 119.191 118.700 0.137 0.000 2.080 393 N HA -0.147 4.592 4.740 -0.002 0.000 0.189 393 N C 1.255 176.823 175.510 0.096 0.000 1.036 393 N CA 1.786 54.893 53.050 0.096 0.000 0.846 393 N CB -0.517 38.012 38.487 0.070 0.000 1.015 393 N HN 0.460 nan 8.380 nan 0.000 0.423 394 D N 0.935 121.397 120.400 0.103 0.000 2.106 394 D HA -0.144 4.495 4.640 -0.002 0.000 0.191 394 D C 1.961 178.318 176.300 0.096 0.000 0.997 394 D CA 0.631 54.687 54.000 0.093 0.000 0.834 394 D CB -0.329 40.528 40.800 0.095 0.000 0.956 394 D HN 0.062 nan 8.370 nan 0.000 0.448 395 L N 0.322 121.621 121.223 0.126 0.000 2.131 395 L HA -0.069 4.270 4.340 -0.002 0.000 0.210 395 L C 1.927 178.823 176.870 0.044 0.000 1.092 395 L CA 1.621 56.505 54.840 0.072 0.000 0.759 395 L CB -0.735 41.337 42.059 0.022 0.000 0.903 395 L HN 0.026 nan 8.230 nan 0.000 0.435 396 A N -1.341 121.519 122.820 0.067 0.000 1.858 396 A HA -0.190 4.129 4.320 -0.002 0.000 0.216 396 A C 2.232 179.876 177.584 0.100 0.000 1.190 396 A CA 2.309 54.389 52.037 0.072 0.000 0.617 396 A CB -1.271 17.771 19.000 0.069 0.000 0.827 396 A HN 0.499 nan 8.150 nan 0.000 0.443 397 T N 0.420 115.024 114.554 0.084 0.000 2.607 397 T HA -0.265 4.084 4.350 -0.002 0.000 0.267 397 T C 2.026 176.764 174.700 0.064 0.000 1.049 397 T CA 1.889 64.033 62.100 0.073 0.000 1.162 397 T CB -0.544 68.358 68.868 0.057 0.000 0.863 397 T HN 0.622 nan 8.240 nan 0.000 0.424 398 Q N 0.614 120.448 119.800 0.057 0.000 2.118 398 Q HA -0.135 4.204 4.340 -0.002 0.000 0.211 398 Q C 2.278 178.306 176.000 0.046 0.000 0.998 398 Q CA 1.508 57.338 55.803 0.045 0.000 0.872 398 Q CB -0.538 28.227 28.738 0.044 0.000 0.925 398 Q HN 0.481 nan 8.270 nan 0.000 0.414 399 L N -0.100 121.165 121.223 0.069 0.000 2.492 399 L HA -0.047 4.291 4.340 -0.002 0.000 0.223 399 L C 2.225 179.154 176.870 0.098 0.000 1.132 399 L CA 0.366 55.260 54.840 0.091 0.000 0.850 399 L CB -0.098 42.035 42.059 0.122 0.000 0.966 399 L HN 0.267 nan 8.230 nan 0.000 0.454 400 E N 0.618 120.872 120.200 0.090 0.000 2.086 400 E HA -0.136 4.212 4.350 -0.002 0.000 0.190 400 E C 2.306 178.844 176.600 -0.103 0.000 0.975 400 E CA 0.873 57.260 56.400 -0.021 0.000 0.813 400 E CB 0.100 29.852 29.700 0.086 0.000 0.768 400 E HN 0.383 nan 8.360 nan 0.000 0.457 401 A N 1.905 124.704 122.820 -0.035 0.000 1.884 401 A HA -0.174 4.145 4.320 -0.002 0.000 0.219 401 A C -0.121 177.430 177.584 -0.055 0.000 1.197 401 A CA 1.925 53.939 52.037 -0.038 0.000 0.637 401 A CB -1.883 17.111 19.000 -0.010 0.000 0.827 401 A HN 0.327 nan 8.150 nan 0.000 0.450 402 P HA -0.076 nan 4.420 nan 0.000 0.217 402 P C 0.138 177.393 177.300 -0.075 0.000 1.151 402 P CA 0.662 63.735 63.100 -0.045 0.000 0.849 402 P CB -0.138 31.545 31.700 -0.028 0.000 0.787 403 L N 0.073 121.219 121.223 -0.128 0.000 2.426 403 L HA 0.149 4.488 4.340 -0.002 0.000 0.271 403 L C 1.230 178.013 176.870 -0.146 0.000 1.169 403 L CA 0.268 55.005 54.840 -0.171 0.000 0.836 403 L CB -0.095 41.766 42.059 -0.330 0.000 1.112 403 L HN -0.008 nan 8.230 nan 0.000 0.465 404 T N 0.062 114.547 114.554 -0.116 0.000 2.849 404 T HA 0.308 4.657 4.350 -0.002 0.000 0.284 404 T C -1.902 172.738 174.700 -0.101 0.000 1.004 404 T CA -1.582 60.466 62.100 -0.087 0.000 1.021 404 T CB 0.908 69.739 68.868 -0.062 0.000 1.013 404 T HN 0.425 nan 8.240 nan 0.000 0.527 405 P HA 0.052 nan 4.420 nan 0.000 0.222 405 P C 1.349 178.616 177.300 -0.055 0.000 1.147 405 P CA 0.955 64.015 63.100 -0.066 0.000 0.790 405 P CB -0.184 31.490 31.700 -0.042 0.000 0.780 406 A N -0.239 122.551 122.820 -0.051 0.000 1.840 406 A HA -0.219 4.100 4.320 -0.002 0.000 0.214 406 A C 2.212 179.770 177.584 -0.043 0.000 1.198 406 A CA 1.375 53.390 52.037 -0.038 0.000 0.608 406 A CB -1.280 17.701 19.000 -0.031 0.000 0.839 406 A HN 0.115 nan 8.150 nan 0.000 0.443 407 Q N -0.849 118.913 119.800 -0.062 0.000 2.112 407 Q HA -0.238 4.101 4.340 -0.002 0.000 0.206 407 Q C 2.336 178.284 176.000 -0.085 0.000 0.987 407 Q CA 1.886 57.648 55.803 -0.069 0.000 0.858 407 Q CB -0.251 28.429 28.738 -0.096 0.000 0.905 407 Q HN 0.643 nan 8.270 nan 0.000 0.420 408 R N 0.158 120.561 120.500 -0.161 0.000 2.105 408 R HA -0.172 4.167 4.340 -0.002 0.000 0.239 408 R C 1.993 178.301 176.300 0.014 0.000 1.135 408 R CA 1.385 57.358 56.100 -0.211 0.000 0.967 408 R CB -0.182 29.978 30.300 -0.233 0.000 0.861 408 R HN 0.277 nan 8.270 nan 0.000 0.442 409 A N 0.289 123.111 122.820 0.003 0.000 2.072 409 A HA -0.109 4.210 4.320 -0.002 0.000 0.216 409 A C 1.872 179.478 177.584 0.036 0.000 1.156 409 A CA 1.066 53.120 52.037 0.028 0.000 0.701 409 A CB -0.297 18.706 19.000 0.006 0.000 0.816 409 A HN 0.584 nan 8.150 nan 0.000 0.458 410 E N -0.239 119.978 120.200 0.029 0.000 2.285 410 E HA -0.017 4.332 4.350 -0.002 0.000 0.194 410 E C 1.687 178.317 176.600 0.049 0.000 0.997 410 E CA 0.955 57.370 56.400 0.025 0.000 0.845 410 E CB -0.251 29.454 29.700 0.009 0.000 0.782 410 E HN 0.441 nan 8.360 nan 0.000 0.491 411 G N 0.479 109.350 108.800 0.119 0.000 2.608 411 G HA2 -0.187 3.771 3.960 -0.002 0.000 0.210 411 G HA3 -0.187 3.771 3.960 -0.002 0.000 0.210 411 G C 1.474 176.416 174.900 0.070 0.000 1.139 411 G CA 0.288 45.476 45.100 0.146 0.000 0.812 411 G HN 0.214 nan 8.290 nan 0.000 0.529 412 Q N 1.170 121.055 119.800 0.142 0.000 2.500 412 Q HA -0.006 4.333 4.340 -0.002 0.000 0.213 412 Q C 2.351 178.346 176.000 -0.008 0.000 0.974 412 Q CA 1.216 57.047 55.803 0.047 0.000 0.918 412 Q CB -0.143 28.661 28.738 0.109 0.000 0.980 412 Q HN 0.670 nan 8.270 nan 0.000 0.505 413 R N -1.460 119.039 120.500 -0.002 0.000 2.146 413 R HA 0.122 4.461 4.340 -0.002 0.000 0.206 413 R C 1.881 178.157 176.300 -0.039 0.000 1.049 413 R CA 0.560 56.649 56.100 -0.017 0.000 1.029 413 R CB -0.591 29.705 30.300 -0.006 0.000 0.949 413 R HN 0.224 nan 8.270 nan 0.000 0.471 414 L N 1.519 122.715 121.223 -0.044 0.000 2.042 414 L HA -0.153 4.186 4.340 -0.002 0.000 0.210 414 L C 2.492 179.290 176.870 -0.120 0.000 1.076 414 L CA 1.087 55.886 54.840 -0.068 0.000 0.749 414 L CB -0.392 41.627 42.059 -0.066 0.000 0.893 414 L HN 0.037 nan 8.230 nan 0.000 0.432 415 V N -0.703 119.118 119.914 -0.155 0.000 2.252 415 V HA -0.326 3.793 4.120 -0.002 0.000 0.249 415 V C 2.605 178.618 176.094 -0.134 0.000 1.056 415 V CA 1.688 63.866 62.300 -0.204 0.000 1.022 415 V CB -0.501 31.194 31.823 -0.213 0.000 0.641 415 V HN 0.487 nan 8.190 nan 0.000 0.445 416 Q N -0.462 119.285 119.800 -0.089 0.000 2.084 416 Q HA -0.261 4.077 4.340 -0.002 0.000 0.202 416 Q C 2.256 178.225 176.000 -0.052 0.000 0.978 416 Q CA 1.975 57.742 55.803 -0.060 0.000 0.844 416 Q CB -0.479 28.236 28.738 -0.040 0.000 0.898 416 Q HN 0.774 nan 8.270 nan 0.000 0.426 417 Q N 0.306 120.076 119.800 -0.050 0.000 2.135 417 Q HA -0.228 4.111 4.340 -0.002 0.000 0.204 417 Q C 1.790 177.768 176.000 -0.037 0.000 0.981 417 Q CA 1.731 57.513 55.803 -0.035 0.000 0.856 417 Q CB 0.080 28.801 28.738 -0.028 0.000 0.902 417 Q HN 0.198 nan 8.270 nan 0.000 0.425 418 E N 0.370 120.533 120.200 -0.062 0.000 2.072 418 E HA -0.122 4.226 4.350 -0.002 0.000 0.191 418 E C 1.893 178.468 176.600 -0.042 0.000 0.985 418 E CA 0.993 57.361 56.400 -0.053 0.000 0.801 418 E CB -0.320 29.313 29.700 -0.112 0.000 0.750 418 E HN 0.445 nan 8.360 nan 0.000 0.452 419 L N -0.164 121.024 121.223 -0.057 0.000 2.083 419 L HA -0.118 4.221 4.340 -0.002 0.000 0.209 419 L C 2.420 179.276 176.870 -0.023 0.000 1.083 419 L CA 1.118 55.934 54.840 -0.040 0.000 0.752 419 L CB -0.509 41.521 42.059 -0.047 0.000 0.899 419 L HN 0.240 nan 8.230 nan 0.000 0.433 420 A N -0.277 122.530 122.820 -0.023 0.000 1.969 420 A HA -0.118 4.201 4.320 -0.002 0.000 0.218 420 A C 2.446 180.025 177.584 -0.008 0.000 1.169 420 A CA 1.557 53.586 52.037 -0.014 0.000 0.635 420 A CB -0.498 18.494 19.000 -0.014 0.000 0.810 420 A HN 0.417 nan 8.150 nan 0.000 0.445 421 A N -0.343 122.473 122.820 -0.007 0.000 1.968 421 A HA -0.046 4.273 4.320 -0.002 0.000 0.217 421 A C 2.217 179.803 177.584 0.005 0.000 1.169 421 A CA 1.151 53.189 52.037 0.001 0.000 0.638 421 A CB -0.347 18.657 19.000 0.007 0.000 0.812 421 A HN 0.529 nan 8.150 nan 0.000 0.446 422 R N -0.728 119.774 120.500 0.003 0.000 2.066 422 R HA -0.081 4.258 4.340 -0.002 0.000 0.232 422 R C 2.415 178.717 176.300 0.003 0.000 1.131 422 R CA 1.053 57.157 56.100 0.007 0.000 0.955 422 R CB -0.812 29.492 30.300 0.007 0.000 0.851 422 R HN 0.510 nan 8.270 nan 0.000 0.432 423 G N 1.014 109.814 108.800 -0.000 0.000 2.661 423 G HA2 -0.311 3.648 3.960 -0.002 0.000 0.224 423 G HA3 -0.311 3.648 3.960 -0.002 0.000 0.224 423 G C 0.689 175.589 174.900 0.000 0.000 1.114 423 G CA 1.541 46.641 45.100 -0.001 0.000 0.751 423 G HN 0.306 nan 8.290 nan 0.000 0.609 428 S N 0.448 116.149 115.700 0.001 0.000 2.608 428 S HA 1.064 5.533 4.470 -0.002 0.000 0.291 428 S C 0.593 175.195 174.600 0.003 0.000 1.146 428 S CA -0.057 58.145 58.200 0.002 0.000 1.043 428 S CB 1.218 64.418 63.200 0.001 0.000 1.037 428 S HN 2.000 nan 8.310 nan 0.000 0.520 429 T N 0.637 115.194 114.554 0.004 0.000 2.887 429 T HA 0.888 5.237 4.350 -0.002 0.000 0.288 429 T C 0.561 175.265 174.700 0.007 0.000 1.021 429 T CA -0.110 61.994 62.100 0.006 0.000 1.000 429 T CB -0.058 68.815 68.868 0.008 0.000 1.034 429 T HN 1.995 nan 8.240 nan 0.000 0.467 430 L N 0.000 121.228 121.223 0.009 0.000 2.949 430 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 430 L CA 0.000 54.846 54.840 0.010 0.000 0.813 430 L CB 0.000 42.067 42.059 0.014 0.000 0.961 430 L HN 0.000 nan 8.230 nan 0.000 0.502