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 3iu1_1_A DATA FIRST_RESID 115 DATA SEQUENCE RSYQFWDTQP VPKLGEVVNT HGPVEPDKDN IRQEPYTLPQ GFTWDALDLG DATA SEQUENCE DRGVLKELYT LLNENYVEDD DNMFRFDYSP EFLLWALRPP GWLPQWHCGV DATA SEQUENCE RVVSSRKLVG FISAIPANIH IYDTEKKMVE INFLCVHKKL RSKRVAPVLI DATA SEQUENCE REITRRVHLE GIFQAVYTAG VVLPKPVGTC RYWHRSLNPR KLIEVKFSHL DATA SEQUENCE XXNMTMQRTM KLYRLPETPK TAGLRPMETK DIPVVHQLLT RYLKQFHLTP DATA SEQUENCE VMSQEEVEHW FYPQENIIDT FVVENANGEV TDFLSFYTLP STIMNHPTHK DATA SEQUENCE SLKAAYSFYN VHTQTPLLDL MSDALVLAKM KGFDVFNALD LMENKTFLEK DATA SEQUENCE LKFGIGDGNL QYYLYNWKCP SMGAEKVGLV LQ 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 115 R HA 0.000 nan 4.340 nan 0.000 0.208 115 R C 0.000 176.275 176.300 -0.041 0.000 0.893 115 R CA 0.000 56.072 56.100 -0.048 0.000 0.921 115 R CB 0.000 30.276 30.300 -0.040 0.000 0.687 116 S N 2.641 118.280 115.700 -0.101 0.000 2.651 116 S HA 0.566 5.032 4.470 -0.007 0.000 0.291 116 S C -0.792 173.708 174.600 -0.165 0.000 1.141 116 S CA -0.566 57.622 58.200 -0.020 0.000 1.027 116 S CB 1.187 64.395 63.200 0.013 0.000 1.043 116 S HN 0.484 nan 8.310 nan 0.000 0.530 117 Y N 0.881 121.240 120.300 0.098 0.000 2.526 117 Y HA 0.351 4.896 4.550 -0.008 0.000 0.328 117 Y C 1.395 177.369 175.900 0.124 0.000 0.995 117 Y CA -0.742 57.449 58.100 0.151 0.000 1.304 117 Y CB 1.343 39.940 38.460 0.229 0.000 1.096 117 Y HN 0.911 nan 8.280 nan 0.000 0.499 118 Q N 1.940 121.857 119.800 0.195 0.000 2.133 118 Q HA -0.252 4.084 4.340 -0.007 0.000 0.208 118 Q C 1.320 177.414 176.000 0.157 0.000 0.991 118 Q CA 2.420 58.307 55.803 0.141 0.000 0.867 118 Q CB -0.012 28.787 28.738 0.102 0.000 0.911 118 Q HN 0.783 nan 8.270 nan 0.000 0.417 119 F N -1.337 118.628 119.950 0.026 0.000 2.188 119 F HA 0.041 4.564 4.527 -0.008 0.000 0.289 119 F C 1.257 176.970 175.800 -0.145 0.000 1.082 119 F CA 0.758 58.676 58.000 -0.137 0.000 1.282 119 F CB -0.580 38.235 39.000 -0.308 0.000 1.060 119 F HN 0.093 nan 8.300 nan 0.000 0.493 120 W N 1.327 122.559 121.300 -0.113 0.000 2.465 120 W HA -0.124 4.534 4.660 -0.003 0.000 0.268 120 W C 1.843 178.225 176.519 -0.229 0.000 1.242 120 W CA 0.850 58.018 57.345 -0.295 0.000 1.248 120 W CB -0.281 29.073 29.460 -0.176 0.000 1.118 120 W HN -0.010 nan 8.180 nan 0.000 0.587 121 D N -0.870 119.591 120.400 0.102 0.000 2.310 121 D HA -0.130 4.506 4.640 -0.007 0.000 0.212 121 D C 2.141 178.422 176.300 -0.033 0.000 0.965 121 D CA 1.837 55.873 54.000 0.060 0.000 0.879 121 D CB -0.663 40.200 40.800 0.105 0.000 0.921 121 D HN 0.232 nan 8.370 nan 0.000 0.510 122 T N -2.379 112.091 114.554 -0.139 0.000 3.100 122 T HA 0.018 4.363 4.350 -0.007 0.000 0.253 122 T C 0.886 175.480 174.700 -0.178 0.000 1.118 122 T CA -0.071 61.938 62.100 -0.151 0.000 1.058 122 T CB 0.358 69.124 68.868 -0.170 0.000 0.953 122 T HN -0.163 nan 8.240 nan 0.000 0.515 123 Q N 2.139 121.811 119.800 -0.213 0.000 2.214 123 Q HA 0.345 4.681 4.340 -0.007 0.000 0.251 123 Q C -2.586 173.354 176.000 -0.102 0.000 0.936 123 Q CA -2.716 52.993 55.803 -0.158 0.000 0.894 123 Q CB 1.418 30.065 28.738 -0.151 0.000 1.252 123 Q HN 0.148 nan 8.270 nan 0.000 0.448 124 P HA 0.039 nan 4.420 nan 0.000 0.235 124 P C -0.553 176.601 177.300 -0.242 0.000 1.765 124 P CA 0.153 63.129 63.100 -0.207 0.000 1.034 124 P CB -0.311 31.260 31.700 -0.214 0.000 1.984 125 V N -0.783 119.065 119.914 -0.110 0.000 2.962 125 V HA 0.722 4.838 4.120 -0.007 0.000 0.313 125 V C -2.901 173.165 176.094 -0.046 0.000 1.099 125 V CA -3.212 59.055 62.300 -0.055 0.000 0.971 125 V CB 1.774 33.602 31.823 0.007 0.000 1.028 125 V HN -0.089 nan 8.190 nan 0.000 0.430 126 P HA 0.293 nan 4.420 nan 0.000 0.272 126 P C -0.872 176.402 177.300 -0.043 0.000 1.230 126 P CA -0.275 62.797 63.100 -0.047 0.000 0.788 126 P CB 0.349 32.021 31.700 -0.047 0.000 0.949 127 K N 1.507 121.887 120.400 -0.034 0.000 2.270 127 K HA 0.253 4.569 4.320 -0.007 0.000 0.276 127 K C 0.327 176.916 176.600 -0.017 0.000 1.023 127 K CA -0.352 55.924 56.287 -0.019 0.000 0.955 127 K CB 0.144 32.642 32.500 -0.002 0.000 0.975 127 K HN 0.473 nan 8.250 nan 0.000 0.471 128 L N 0.911 122.129 121.223 -0.008 0.000 2.485 128 L HA 0.002 4.338 4.340 -0.007 0.000 0.275 128 L C 1.405 178.288 176.870 0.022 0.000 1.207 128 L CA 0.982 55.828 54.840 0.009 0.000 0.855 128 L CB 0.143 42.229 42.059 0.046 0.000 1.114 128 L HN 1.019 nan 8.230 nan 0.000 0.485 129 G N 2.197 111.005 108.800 0.014 0.000 2.162 129 G HA2 -0.277 3.679 3.960 -0.007 0.000 0.260 129 G HA3 -0.277 3.679 3.960 -0.007 0.000 0.260 129 G C -0.004 174.896 174.900 -0.000 0.000 0.976 129 G CA 0.263 45.370 45.100 0.012 0.000 0.655 129 G HN 0.600 nan 8.290 nan 0.000 0.533 130 E N 0.065 120.259 120.200 -0.010 0.000 2.171 130 E HA 0.586 4.932 4.350 -0.007 0.000 0.271 130 E C 0.331 176.910 176.600 -0.034 0.000 0.916 130 E CA -0.645 55.743 56.400 -0.021 0.000 0.774 130 E CB 1.649 31.335 29.700 -0.023 0.000 1.128 130 E HN 0.296 nan 8.360 nan 0.000 0.403 131 V N 4.594 124.485 119.914 -0.038 0.000 2.508 131 V HA 0.198 4.314 4.120 -0.007 0.000 0.281 131 V C -0.094 175.956 176.094 -0.073 0.000 1.041 131 V CA -0.597 61.673 62.300 -0.051 0.000 1.016 131 V CB 1.120 32.916 31.823 -0.045 0.000 0.984 131 V HN 0.483 nan 8.190 nan 0.000 0.478 132 V N 4.950 124.806 119.914 -0.096 0.000 2.394 132 V HA 0.311 4.427 4.120 -0.007 0.000 0.282 132 V C 0.576 176.562 176.094 -0.179 0.000 1.031 132 V CA -0.317 61.900 62.300 -0.140 0.000 0.881 132 V CB 1.185 32.912 31.823 -0.160 0.000 0.982 132 V HN 0.942 nan 8.190 nan 0.000 0.451 133 N N 1.297 119.892 118.700 -0.175 0.000 2.250 133 N HA 0.051 4.786 4.740 -0.007 0.000 0.190 133 N C 0.623 176.007 175.510 -0.211 0.000 1.116 133 N CA 0.172 53.119 53.050 -0.173 0.000 0.881 133 N CB 0.677 39.101 38.487 -0.104 0.000 1.006 133 N HN 0.842 nan 8.380 nan 0.000 0.491 134 T N -1.991 112.412 114.554 -0.251 0.000 2.923 134 T HA 0.356 4.702 4.350 -0.007 0.000 0.281 134 T C -0.565 173.872 174.700 -0.437 0.000 0.995 134 T CA -0.607 61.363 62.100 -0.217 0.000 0.985 134 T CB 1.327 70.096 68.868 -0.165 0.000 1.114 134 T HN -0.007 nan 8.240 nan 0.000 0.548 135 H N -0.533 118.393 119.070 -0.240 0.000 2.744 135 H HA 0.626 5.177 4.556 -0.008 0.000 0.339 135 H C 0.271 175.294 175.328 -0.508 0.000 1.004 135 H CA -0.764 55.105 56.048 -0.299 0.000 1.257 135 H CB 1.530 31.226 29.762 -0.111 0.000 1.552 135 H HN 1.233 nan 8.280 nan 0.000 0.522 136 G N 3.086 111.272 108.800 -1.024 0.000 2.359 136 G HA2 0.016 3.972 3.960 -0.007 0.000 0.293 136 G HA3 0.016 3.972 3.960 -0.007 0.000 0.293 136 G C -3.321 170.789 174.900 -1.317 0.000 1.300 136 G CA -1.085 43.194 45.100 -1.370 0.000 0.888 136 G HN 0.268 nan 8.290 nan 0.000 0.541 137 P HA 0.297 nan 4.420 nan 0.000 0.271 137 P C 1.118 178.302 177.300 -0.193 0.000 1.218 137 P CA -0.133 62.837 63.100 -0.218 0.000 0.780 137 P CB 1.539 33.235 31.700 -0.005 0.000 0.901 138 V N 1.728 121.578 119.914 -0.107 0.000 2.453 138 V HA -0.139 3.977 4.120 -0.007 0.000 0.247 138 V C 1.320 177.366 176.094 -0.079 0.000 1.048 138 V CA 1.816 64.053 62.300 -0.104 0.000 1.049 138 V CB -1.013 30.755 31.823 -0.093 0.000 0.672 138 V HN 0.696 nan 8.190 nan 0.000 0.457 139 E N 0.778 120.948 120.200 -0.051 0.000 2.343 139 E HA 0.471 4.816 4.350 -0.007 0.000 0.270 139 E C -3.004 173.561 176.600 -0.059 0.000 0.895 139 E CA -2.464 53.909 56.400 -0.046 0.000 0.767 139 E CB 1.888 31.575 29.700 -0.022 0.000 1.248 139 E HN 0.047 nan 8.360 nan 0.000 0.440 140 P HA 0.085 nan 4.420 nan 0.000 0.271 140 P C -0.680 176.500 177.300 -0.201 0.000 1.218 140 P CA -0.195 62.836 63.100 -0.116 0.000 0.780 140 P CB 0.435 32.078 31.700 -0.095 0.000 0.901 141 D N 1.864 122.056 120.400 -0.346 0.000 2.488 141 D HA 0.014 4.649 4.640 -0.007 0.000 0.238 141 D C 0.412 176.403 176.300 -0.516 0.000 1.138 141 D CA 0.627 54.167 54.000 -0.767 0.000 0.873 141 D CB 0.328 40.535 40.800 -0.988 0.000 1.183 141 D HN 0.223 nan 8.370 nan 0.000 0.458 142 K N 1.981 122.090 120.400 -0.485 0.000 2.276 142 K HA 0.120 4.436 4.320 -0.007 0.000 0.283 142 K C 0.044 176.617 176.600 -0.044 0.000 1.044 142 K CA -0.406 55.804 56.287 -0.129 0.000 0.944 142 K CB 0.952 33.465 32.500 0.022 0.000 1.012 142 K HN 0.218 nan 8.250 nan 0.000 0.472 143 D N 1.677 122.066 120.400 -0.019 0.000 2.360 143 D HA 0.019 4.655 4.640 -0.007 0.000 0.210 143 D C -0.639 175.691 176.300 0.051 0.000 1.047 143 D CA 0.472 54.484 54.000 0.020 0.000 0.854 143 D CB 0.240 41.037 40.800 -0.005 0.000 0.936 143 D HN 0.453 nan 8.370 nan 0.000 0.514 144 N N 0.253 118.986 118.700 0.056 0.000 2.295 144 N HA 0.340 5.076 4.740 -0.007 0.000 0.293 144 N C -1.020 174.540 175.510 0.084 0.000 1.040 144 N CA -0.515 52.571 53.050 0.060 0.000 0.840 144 N CB 2.297 40.809 38.487 0.041 0.000 1.468 144 N HN -0.210 nan 8.380 nan 0.000 0.478 145 I N 0.713 121.335 120.570 0.088 0.000 2.433 145 I HA 0.368 4.534 4.170 -0.007 0.000 0.292 145 I C 0.689 176.840 176.117 0.058 0.000 1.001 145 I CA -0.744 60.620 61.300 0.107 0.000 1.119 145 I CB 1.554 39.633 38.000 0.132 0.000 1.289 145 I HN 0.496 nan 8.210 nan 0.000 0.438 146 R N 4.350 124.876 120.500 0.043 0.000 2.485 146 R HA -0.091 4.244 4.340 -0.007 0.000 0.304 146 R C 0.806 177.075 176.300 -0.053 0.000 0.934 146 R CA 0.661 56.742 56.100 -0.032 0.000 1.102 146 R CB 0.485 30.720 30.300 -0.108 0.000 0.906 146 R HN 0.629 nan 8.270 nan 0.000 0.407 147 Q N 2.024 121.793 119.800 -0.052 0.000 2.331 147 Q HA -0.057 4.278 4.340 -0.007 0.000 0.203 147 Q C -0.350 175.605 176.000 -0.074 0.000 0.944 147 Q CA 0.908 56.682 55.803 -0.048 0.000 0.892 147 Q CB 0.439 29.161 28.738 -0.028 0.000 0.983 147 Q HN 0.587 nan 8.270 nan 0.000 0.482 148 E N 0.837 120.973 120.200 -0.106 0.000 2.204 148 E HA 0.253 4.598 4.350 -0.007 0.000 0.276 148 E C -2.493 173.999 176.600 -0.180 0.000 0.974 148 E CA -2.418 53.919 56.400 -0.105 0.000 0.815 148 E CB 0.839 30.495 29.700 -0.073 0.000 1.119 148 E HN -0.105 nan 8.360 nan 0.000 0.393 149 P HA -0.053 nan 4.420 nan 0.000 0.267 149 P C -0.842 176.439 177.300 -0.032 0.000 1.200 149 P CA 0.143 63.151 63.100 -0.153 0.000 0.772 149 P CB 0.240 31.870 31.700 -0.115 0.000 0.855 150 Y N -0.182 120.188 120.300 0.118 0.000 2.457 150 Y HA 0.043 4.589 4.550 -0.007 0.000 0.341 150 Y C 1.483 177.620 175.900 0.394 0.000 1.240 150 Y CA 0.590 58.824 58.100 0.225 0.000 1.437 150 Y CB -0.128 38.446 38.460 0.191 0.000 1.328 150 Y HN 0.212 nan 8.280 nan 0.000 0.588 151 T N 4.890 119.682 114.554 0.396 0.000 2.814 151 T HA 0.284 4.630 4.350 -0.007 0.000 0.297 151 T C 0.062 174.857 174.700 0.160 0.000 0.956 151 T CA -0.481 61.767 62.100 0.247 0.000 1.123 151 T CB -0.030 68.932 68.868 0.157 0.000 0.902 151 T HN 0.333 nan 8.240 nan 0.000 0.528 152 L N 4.632 125.857 121.223 0.003 0.000 2.421 152 L HA 0.393 4.729 4.340 -0.007 0.000 0.263 152 L C -1.706 175.151 176.870 -0.021 0.000 1.122 152 L CA -2.309 52.446 54.840 -0.143 0.000 0.804 152 L CB 0.195 42.006 42.059 -0.413 0.000 1.150 152 L HN 0.397 nan 8.230 nan 0.000 0.457 153 P HA -0.040 nan 4.420 nan 0.000 0.267 153 P C -0.741 176.685 177.300 0.209 0.000 1.201 153 P CA -0.214 62.947 63.100 0.103 0.000 0.775 153 P CB 0.318 32.073 31.700 0.091 0.000 0.854 154 Q N 0.966 120.838 119.800 0.120 0.000 2.304 154 Q HA 0.106 4.442 4.340 -0.007 0.000 0.301 154 Q C 1.256 177.217 176.000 -0.066 0.000 1.063 154 Q CA 1.853 57.678 55.803 0.037 0.000 0.947 154 Q CB -0.096 28.645 28.738 0.005 0.000 1.201 154 Q HN 0.882 nan 8.270 nan 0.000 0.389 155 G N 2.882 111.564 108.800 -0.197 0.000 2.175 155 G HA2 -0.260 3.696 3.960 -0.007 0.000 0.244 155 G HA3 -0.260 3.696 3.960 -0.007 0.000 0.244 155 G C -0.385 174.069 174.900 -0.743 0.000 0.982 155 G CA -0.044 44.772 45.100 -0.474 0.000 0.641 155 G HN 0.511 nan 8.290 nan 0.000 0.527 156 F N 0.175 120.059 119.950 -0.111 0.000 2.532 156 F HA 0.781 5.304 4.527 -0.006 0.000 0.321 156 F C 0.367 176.041 175.800 -0.211 0.000 1.089 156 F CA -0.350 57.555 58.000 -0.158 0.000 0.926 156 F CB 2.593 41.475 39.000 -0.198 0.000 1.168 156 F HN 0.067 nan 8.300 nan 0.000 0.459 157 T N 1.256 115.791 114.554 -0.033 0.000 2.909 157 T HA 0.423 4.769 4.350 -0.007 0.000 0.299 157 T C -1.433 173.207 174.700 -0.099 0.000 1.073 157 T CA -0.619 61.422 62.100 -0.099 0.000 0.999 157 T CB 0.685 69.554 68.868 0.002 0.000 1.098 157 T HN 0.466 nan 8.240 nan 0.000 0.477 158 W N 2.227 123.583 121.300 0.094 0.000 2.170 158 W HA 0.484 5.139 4.660 -0.008 0.000 0.336 158 W C 0.256 176.828 176.519 0.087 0.000 1.283 158 W CA 0.022 57.419 57.345 0.087 0.000 1.224 158 W CB 0.457 29.960 29.460 0.072 0.000 1.132 158 W HN 0.562 nan 8.180 nan 0.000 0.571 159 D N 1.239 121.865 120.400 0.376 0.000 2.764 159 D HA 0.382 5.018 4.640 -0.007 0.000 0.227 159 D C -1.037 175.420 176.300 0.261 0.000 1.347 159 D CA -0.556 53.598 54.000 0.257 0.000 0.953 159 D CB 1.038 41.952 40.800 0.189 0.000 1.476 159 D HN 0.400 nan 8.370 nan 0.000 0.585 160 A N 4.088 127.035 122.820 0.212 0.000 2.454 160 A HA 0.485 4.800 4.320 -0.007 0.000 0.260 160 A C -0.058 177.659 177.584 0.222 0.000 1.106 160 A CA -0.164 52.000 52.037 0.212 0.000 0.780 160 A CB 0.103 19.191 19.000 0.147 0.000 1.044 160 A HN 0.629 nan 8.150 nan 0.000 0.498 161 L N 2.810 124.208 121.223 0.292 0.000 2.260 161 L HA 0.223 4.559 4.340 -0.007 0.000 0.289 161 L C -0.074 176.926 176.870 0.216 0.000 1.057 161 L CA -0.685 54.294 54.840 0.231 0.000 0.811 161 L CB 1.088 43.278 42.059 0.218 0.000 1.184 161 L HN 0.675 nan 8.230 nan 0.000 0.429 162 D N 4.257 124.743 120.400 0.143 0.000 2.402 162 D HA 0.122 4.758 4.640 -0.007 0.000 0.235 162 D C 0.892 177.220 176.300 0.046 0.000 1.226 162 D CA -0.046 54.027 54.000 0.123 0.000 0.918 162 D CB 0.920 41.781 40.800 0.102 0.000 1.043 162 D HN 0.429 nan 8.370 nan 0.000 0.506 163 L N 2.679 123.902 121.223 0.001 0.000 2.552 163 L HA 0.110 4.445 4.340 -0.007 0.000 0.227 163 L C 2.245 179.052 176.870 -0.105 0.000 1.146 163 L CA 0.468 55.244 54.840 -0.107 0.000 0.858 163 L CB 0.029 41.946 42.059 -0.236 0.000 0.969 163 L HN 0.433 nan 8.230 nan 0.000 0.451 164 G N -1.121 107.639 108.800 -0.068 0.000 2.650 164 G HA2 -0.160 3.796 3.960 -0.007 0.000 0.214 164 G HA3 -0.160 3.796 3.960 -0.007 0.000 0.214 164 G C 0.455 175.346 174.900 -0.014 0.000 1.136 164 G CA -0.071 45.005 45.100 -0.039 0.000 0.789 164 G HN 0.276 nan 8.290 nan 0.000 0.536 165 D N 0.228 120.624 120.400 -0.008 0.000 2.280 165 D HA 0.153 4.789 4.640 -0.007 0.000 0.243 165 D C 1.427 177.717 176.300 -0.017 0.000 1.129 165 D CA -0.451 53.548 54.000 -0.002 0.000 0.848 165 D CB 1.382 42.190 40.800 0.013 0.000 1.107 165 D HN -0.039 nan 8.370 nan 0.000 0.471 166 R N 2.914 123.404 120.500 -0.017 0.000 2.091 166 R HA -0.100 4.236 4.340 -0.007 0.000 0.238 166 R C 2.083 178.371 176.300 -0.021 0.000 1.136 166 R CA 1.988 58.073 56.100 -0.025 0.000 0.959 166 R CB -1.145 29.142 30.300 -0.023 0.000 0.856 166 R HN 0.727 nan 8.270 nan 0.000 0.437 167 G N -0.603 108.191 108.800 -0.009 0.000 2.402 167 G HA2 -0.177 3.779 3.960 -0.007 0.000 0.216 167 G HA3 -0.177 3.779 3.960 -0.007 0.000 0.216 167 G C 1.570 176.470 174.900 -0.001 0.000 1.162 167 G CA 0.908 46.008 45.100 -0.001 0.000 0.777 167 G HN 0.438 nan 8.290 nan 0.000 0.539 168 V N 0.706 120.617 119.914 -0.004 0.000 2.358 168 V HA -0.101 4.014 4.120 -0.007 0.000 0.246 168 V C 2.661 178.728 176.094 -0.045 0.000 1.047 168 V CA 1.486 63.780 62.300 -0.010 0.000 1.035 168 V CB -0.461 31.366 31.823 0.006 0.000 0.658 168 V HN 0.332 nan 8.190 nan 0.000 0.452 169 L N 0.546 121.735 121.223 -0.057 0.000 2.042 169 L HA -0.166 4.169 4.340 -0.007 0.000 0.210 169 L C 2.359 179.204 176.870 -0.042 0.000 1.076 169 L CA 2.141 56.928 54.840 -0.088 0.000 0.749 169 L CB -0.739 41.267 42.059 -0.088 0.000 0.893 169 L HN 0.222 nan 8.230 nan 0.000 0.432 170 K N 0.027 120.422 120.400 -0.009 0.000 2.148 170 K HA -0.146 4.169 4.320 -0.007 0.000 0.204 170 K C 1.963 178.616 176.600 0.088 0.000 1.050 170 K CA 1.551 57.870 56.287 0.052 0.000 0.942 170 K CB -0.151 32.363 32.500 0.023 0.000 0.724 170 K HN 0.522 nan 8.250 nan 0.000 0.446 171 E N -0.241 119.974 120.200 0.025 0.000 2.077 171 E HA -0.195 4.151 4.350 -0.007 0.000 0.193 171 E C 1.823 178.399 176.600 -0.039 0.000 0.989 171 E CA 1.201 57.607 56.400 0.011 0.000 0.800 171 E CB -0.170 29.533 29.700 0.004 0.000 0.746 171 E HN 0.174 nan 8.360 nan 0.000 0.452 172 L N 0.470 121.624 121.223 -0.115 0.000 2.027 172 L HA -0.190 4.146 4.340 -0.007 0.000 0.206 172 L C 2.287 179.033 176.870 -0.206 0.000 1.074 172 L CA 1.647 56.327 54.840 -0.266 0.000 0.745 172 L CB -0.750 41.017 42.059 -0.486 0.000 0.898 172 L HN 0.135 nan 8.230 nan 0.000 0.433 173 Y N 0.201 120.389 120.300 -0.188 0.000 2.102 173 Y HA -0.336 4.209 4.550 -0.007 0.000 0.280 173 Y C 2.352 178.221 175.900 -0.051 0.000 1.178 173 Y CA 2.647 60.681 58.100 -0.110 0.000 1.146 173 Y CB -0.922 37.499 38.460 -0.065 0.000 0.968 173 Y HN 0.235 nan 8.280 nan 0.000 0.504 174 T N 1.209 115.664 114.554 -0.165 0.000 2.777 174 T HA -0.164 4.182 4.350 -0.007 0.000 0.266 174 T C 1.811 176.411 174.700 -0.166 0.000 1.040 174 T CA 1.297 63.283 62.100 -0.191 0.000 1.141 174 T CB -0.667 68.216 68.868 0.025 0.000 0.868 174 T HN 0.372 nan 8.240 nan 0.000 0.444 175 L N 1.103 122.264 121.223 -0.103 0.000 2.013 175 L HA -0.051 4.285 4.340 -0.007 0.000 0.212 175 L C 2.117 178.938 176.870 -0.081 0.000 1.073 175 L CA 1.768 56.578 54.840 -0.051 0.000 0.753 175 L CB -0.634 41.411 42.059 -0.022 0.000 0.890 175 L HN 0.246 nan 8.230 nan 0.000 0.432 176 L N -0.332 120.803 121.223 -0.148 0.000 2.072 176 L HA -0.181 4.154 4.340 -0.007 0.000 0.205 176 L C 2.515 179.372 176.870 -0.022 0.000 1.079 176 L CA 1.469 56.263 54.840 -0.076 0.000 0.752 176 L CB -1.016 40.919 42.059 -0.207 0.000 0.906 176 L HN 0.519 nan 8.230 nan 0.000 0.436 177 N N 0.829 119.380 118.700 -0.249 0.000 2.149 177 N HA -0.236 4.500 4.740 -0.007 0.000 0.188 177 N C 1.478 176.934 175.510 -0.090 0.000 1.019 177 N CA 1.699 54.604 53.050 -0.241 0.000 0.857 177 N CB 0.159 38.283 38.487 -0.604 0.000 0.997 177 N HN 0.501 nan 8.380 nan 0.000 0.426 178 E N -1.032 119.109 120.200 -0.098 0.000 2.415 178 E HA 0.138 4.484 4.350 -0.007 0.000 0.197 178 E C 0.446 176.994 176.600 -0.087 0.000 1.007 178 E CA 0.184 56.538 56.400 -0.077 0.000 0.890 178 E CB 0.335 29.986 29.700 -0.083 0.000 0.891 178 E HN 0.405 nan 8.360 nan 0.000 0.496 179 N N -0.691 117.981 118.700 -0.046 0.000 2.082 179 N HA 0.020 4.756 4.740 -0.007 0.000 0.228 179 N C -0.411 175.172 175.510 0.121 0.000 1.341 179 N CA -0.047 52.981 53.050 -0.038 0.000 0.873 179 N CB 0.831 39.236 38.487 -0.138 0.000 1.137 179 N HN 0.008 nan 8.380 nan 0.000 0.505 180 Y N 1.965 122.280 120.300 0.026 0.000 2.488 180 Y HA 0.268 4.814 4.550 -0.006 0.000 0.385 180 Y C 0.824 176.759 175.900 0.058 0.000 1.371 180 Y CA -0.689 57.475 58.100 0.107 0.000 1.712 180 Y CB 0.229 38.833 38.460 0.241 0.000 1.715 180 Y HN -0.342 nan 8.280 nan 0.000 0.607 181 V N 2.872 122.512 119.914 -0.456 0.000 2.540 181 V HA 0.010 4.125 4.120 -0.007 0.000 0.297 181 V C -0.259 175.562 176.094 -0.455 0.000 1.024 181 V CA 0.197 62.179 62.300 -0.530 0.000 1.105 181 V CB -0.249 31.155 31.823 -0.699 0.000 0.938 181 V HN 0.564 nan 8.190 nan 0.000 0.482 182 E N 3.058 123.082 120.200 -0.293 0.000 2.222 182 E HA 0.325 4.671 4.350 -0.007 0.000 0.267 182 E C -0.551 175.942 176.600 -0.178 0.000 0.963 182 E CA -0.835 55.443 56.400 -0.205 0.000 0.837 182 E CB 1.287 30.925 29.700 -0.104 0.000 1.183 182 E HN 0.862 nan 8.360 nan 0.000 0.403 183 D N 0.974 121.326 120.400 -0.079 0.000 2.369 183 D HA -0.066 4.570 4.640 -0.007 0.000 0.241 183 D C 0.060 176.351 176.300 -0.015 0.000 1.271 183 D CA -0.160 53.832 54.000 -0.014 0.000 0.942 183 D CB 0.671 41.539 40.800 0.114 0.000 1.129 183 D HN 0.258 nan 8.370 nan 0.000 0.476 184 D N -0.673 119.727 120.400 -0.001 0.000 2.350 184 D HA -0.079 4.557 4.640 -0.007 0.000 0.216 184 D C 0.347 176.641 176.300 -0.010 0.000 0.968 184 D CA 0.740 54.737 54.000 -0.005 0.000 0.894 184 D CB 0.021 40.823 40.800 0.002 0.000 0.909 184 D HN 0.367 nan 8.370 nan 0.000 0.520 185 D N -0.219 120.178 120.400 -0.006 0.000 2.395 185 D HA 0.037 4.673 4.640 -0.007 0.000 0.213 185 D C -0.310 175.962 176.300 -0.046 0.000 1.110 185 D CA -0.167 53.821 54.000 -0.020 0.000 0.835 185 D CB -0.109 40.684 40.800 -0.011 0.000 0.965 185 D HN 0.114 nan 8.370 nan 0.000 0.505 186 N N 0.019 118.691 118.700 -0.047 0.000 2.714 186 N HA -0.216 4.520 4.740 -0.007 0.000 0.253 186 N C 0.705 176.138 175.510 -0.129 0.000 1.024 186 N CA 0.476 53.483 53.050 -0.070 0.000 0.726 186 N CB -0.854 37.599 38.487 -0.057 0.000 0.908 186 N HN 0.272 nan 8.380 nan 0.000 0.542 187 M N -1.515 117.964 119.600 -0.201 0.000 2.470 187 M HA 0.247 4.722 4.480 -0.007 0.000 0.262 187 M C -0.563 175.278 176.300 -0.765 0.000 1.211 187 M CA 0.635 55.627 55.300 -0.513 0.000 1.125 187 M CB 0.642 32.824 32.600 -0.695 0.000 1.480 187 M HN 0.033 nan 8.290 nan 0.000 0.541 188 F N 0.236 120.184 119.950 -0.004 0.000 2.547 188 F HA 0.556 5.080 4.527 -0.006 0.000 0.316 188 F C -0.220 175.546 175.800 -0.055 0.000 1.121 188 F CA -0.898 57.104 58.000 0.003 0.000 0.911 188 F CB 1.385 40.417 39.000 0.054 0.000 1.179 188 F HN -0.177 nan 8.300 nan 0.000 0.443 189 R N 3.043 123.622 120.500 0.133 0.000 2.599 189 R HA 0.530 4.865 4.340 -0.007 0.000 0.295 189 R C -1.025 175.372 176.300 0.162 0.000 0.963 189 R CA -0.713 55.413 56.100 0.043 0.000 0.883 189 R CB 1.234 31.560 30.300 0.042 0.000 1.171 189 R HN 0.653 nan 8.270 nan 0.000 0.450 190 F N 2.050 122.077 119.950 0.129 0.000 2.629 190 F HA -0.093 4.428 4.527 -0.009 0.000 0.377 190 F C 1.042 176.900 175.800 0.098 0.000 1.101 190 F CA 0.306 58.359 58.000 0.088 0.000 1.301 190 F CB 0.571 39.688 39.000 0.194 0.000 1.062 190 F HN 0.533 nan 8.300 nan 0.000 0.583 191 D N 3.501 124.020 120.400 0.198 0.000 2.749 191 D HA 0.152 4.787 4.640 -0.007 0.000 0.338 191 D C -0.971 175.390 176.300 0.103 0.000 1.236 191 D CA -0.405 53.687 54.000 0.154 0.000 0.845 191 D CB -0.278 40.614 40.800 0.153 0.000 1.080 191 D HN 0.187 nan 8.370 nan 0.000 0.497 192 Y N 1.009 121.347 120.300 0.063 0.000 2.721 192 Y HA 0.034 4.579 4.550 -0.008 0.000 0.329 192 Y C 1.676 177.677 175.900 0.169 0.000 1.211 192 Y CA 0.082 58.151 58.100 -0.052 0.000 1.512 192 Y CB 0.455 38.867 38.460 -0.080 0.000 1.249 192 Y HN 0.163 nan 8.280 nan 0.000 0.549 193 S N 4.076 119.943 115.700 0.278 0.000 2.603 193 S HA 0.213 4.679 4.470 -0.007 0.000 0.268 193 S C -1.893 172.830 174.600 0.205 0.000 1.317 193 S CA -1.249 57.084 58.200 0.223 0.000 1.012 193 S CB 1.507 64.788 63.200 0.134 0.000 0.926 193 S HN 0.412 nan 8.310 nan 0.000 0.539 194 P HA -0.161 nan 4.420 nan 0.000 0.215 194 P C 1.407 178.728 177.300 0.035 0.000 1.153 194 P CA 1.741 64.838 63.100 -0.005 0.000 0.853 194 P CB -0.117 31.507 31.700 -0.126 0.000 0.788 195 E N -1.390 118.838 120.200 0.047 0.000 2.150 195 E HA -0.188 4.158 4.350 -0.007 0.000 0.193 195 E C 1.948 178.636 176.600 0.147 0.000 0.985 195 E CA 0.641 57.075 56.400 0.057 0.000 0.814 195 E CB -1.338 28.372 29.700 0.016 0.000 0.752 195 E HN 0.201 nan 8.360 nan 0.000 0.466 196 F N 1.871 121.877 119.950 0.093 0.000 2.102 196 F HA -0.090 4.432 4.527 -0.008 0.000 0.298 196 F C 2.036 177.979 175.800 0.239 0.000 1.105 196 F CA 1.286 59.421 58.000 0.224 0.000 1.239 196 F CB 0.041 39.203 39.000 0.271 0.000 0.991 196 F HN -0.073 nan 8.300 nan 0.000 0.474 197 L N -0.469 120.982 121.223 0.380 0.000 2.079 197 L HA -0.243 4.093 4.340 -0.007 0.000 0.210 197 L C 2.350 179.187 176.870 -0.055 0.000 1.081 197 L CA 0.659 55.519 54.840 0.033 0.000 0.752 197 L CB -0.752 41.187 42.059 -0.201 0.000 0.896 197 L HN 0.236 nan 8.230 nan 0.000 0.433 198 L N -0.837 120.373 121.223 -0.021 0.000 2.046 198 L HA -0.223 4.113 4.340 -0.007 0.000 0.208 198 L C 2.213 179.092 176.870 0.016 0.000 1.077 198 L CA 1.759 56.557 54.840 -0.070 0.000 0.747 198 L CB -0.759 41.267 42.059 -0.054 0.000 0.896 198 L HN 0.355 nan 8.230 nan 0.000 0.432 199 W N 0.116 121.342 121.300 -0.124 0.000 2.355 199 W HA -0.224 4.431 4.660 -0.009 0.000 0.309 199 W C 2.338 178.878 176.519 0.035 0.000 1.206 199 W CA 2.415 59.675 57.345 -0.141 0.000 1.284 199 W CB -0.497 28.753 29.460 -0.351 0.000 1.145 199 W HN 0.193 nan 8.180 nan 0.000 0.502 200 A N -0.438 122.381 122.820 -0.002 0.000 2.014 200 A HA -0.023 4.292 4.320 -0.007 0.000 0.218 200 A C 1.986 179.667 177.584 0.161 0.000 1.163 200 A CA 1.599 53.672 52.037 0.061 0.000 0.652 200 A CB -0.626 18.564 19.000 0.317 0.000 0.808 200 A HN 0.388 nan 8.150 nan 0.000 0.449 201 L N -2.201 119.035 121.223 0.022 0.000 2.609 201 L HA 0.227 4.563 4.340 -0.007 0.000 0.230 201 L C 1.175 178.048 176.870 0.005 0.000 1.087 201 L CA 0.079 54.932 54.840 0.021 0.000 0.874 201 L CB 0.279 42.173 42.059 -0.275 0.000 1.114 201 L HN 0.130 nan 8.230 nan 0.000 0.488 202 R N 0.826 121.195 120.500 -0.219 0.000 3.135 202 R HA 0.239 4.575 4.340 -0.007 0.000 0.343 202 R C -2.366 173.711 176.300 -0.373 0.000 1.227 202 R CA -1.426 54.362 56.100 -0.520 0.000 1.227 202 R CB 0.462 30.201 30.300 -0.935 0.000 1.436 202 R HN 0.058 nan 8.270 nan 0.000 0.595 203 P HA 0.205 nan 4.420 nan 0.000 0.275 203 P C -2.626 174.504 177.300 -0.283 0.000 1.266 203 P CA -1.758 60.771 63.100 -0.952 0.000 0.793 203 P CB 0.058 31.376 31.700 -0.637 0.000 1.074 204 P HA 0.032 nan 4.420 nan 0.000 0.261 204 P C 0.979 178.277 177.300 -0.003 0.000 1.183 204 P CA 1.706 64.752 63.100 -0.089 0.000 0.761 204 P CB -0.492 31.157 31.700 -0.086 0.000 0.785 205 G N 2.275 111.041 108.800 -0.056 0.000 2.176 205 G HA2 -0.173 3.783 3.960 -0.007 0.000 0.253 205 G HA3 -0.173 3.783 3.960 -0.007 0.000 0.253 205 G C 0.089 174.925 174.900 -0.108 0.000 0.979 205 G CA -0.215 44.822 45.100 -0.104 0.000 0.641 205 G HN 0.667 nan 8.290 nan 0.000 0.530 206 W N 0.526 121.789 121.300 -0.062 0.000 2.209 206 W HA 0.541 5.196 4.660 -0.007 0.000 0.344 206 W C -0.446 175.949 176.519 -0.207 0.000 1.285 206 W CA -0.450 56.869 57.345 -0.044 0.000 1.267 206 W CB 0.180 29.647 29.460 0.012 0.000 1.167 206 W HN 0.161 nan 8.180 nan 0.000 0.574 207 L N 5.375 126.484 121.223 -0.190 0.000 2.365 207 L HA 0.219 4.555 4.340 -0.007 0.000 0.273 207 L C -1.024 175.674 176.870 -0.286 0.000 1.000 207 L CA -2.286 52.211 54.840 -0.572 0.000 0.819 207 L CB 2.494 43.883 42.059 -1.116 0.000 1.284 207 L HN 0.150 nan 8.230 nan 0.000 0.418 208 P HA -0.173 nan 4.420 nan 0.000 0.217 208 P C 0.969 178.247 177.300 -0.037 0.000 1.150 208 P CA 1.059 64.174 63.100 0.026 0.000 0.832 208 P CB 0.362 32.094 31.700 0.053 0.000 0.787 209 Q N -1.827 117.894 119.800 -0.131 0.000 2.364 209 Q HA -0.104 4.231 4.340 -0.007 0.000 0.207 209 Q C 1.321 177.400 176.000 0.132 0.000 0.970 209 Q CA 0.900 56.680 55.803 -0.039 0.000 0.888 209 Q CB -0.311 28.364 28.738 -0.104 0.000 0.951 209 Q HN 0.436 nan 8.270 nan 0.000 0.469 210 W N 0.177 121.409 121.300 -0.113 0.000 3.353 210 W HA 0.099 4.756 4.660 -0.006 0.000 0.304 210 W C 0.071 176.601 176.519 0.019 0.000 1.273 210 W CA -0.289 57.002 57.345 -0.089 0.000 1.773 210 W CB -0.363 29.055 29.460 -0.071 0.000 1.095 210 W HN 0.176 nan 8.180 nan 0.000 0.676 211 H N -0.335 118.890 119.070 0.258 0.000 2.680 211 H HA 0.249 4.801 4.556 -0.007 0.000 0.260 211 H C -0.232 175.201 175.328 0.177 0.000 1.328 211 H CA -0.468 55.725 56.048 0.243 0.000 1.269 211 H CB 0.774 30.754 29.762 0.363 0.000 1.446 211 H HN -0.268 nan 8.280 nan 0.000 0.527 212 C N 4.138 123.407 119.300 -0.053 0.000 2.203 212 C HA 0.568 5.024 4.460 -0.007 0.000 0.325 212 C C 1.047 176.117 174.990 0.134 0.000 1.156 212 C CA -0.313 58.718 59.018 0.021 0.000 1.597 212 C CB -1.589 26.093 27.740 -0.096 0.000 2.148 212 C HN 0.910 nan 8.230 nan 0.000 0.472 213 G N 4.187 113.218 108.800 0.385 0.000 2.434 213 G HA2 0.640 4.596 3.960 -0.007 0.000 0.330 213 G HA3 0.640 4.596 3.960 -0.007 0.000 0.330 213 G C -1.179 173.944 174.900 0.372 0.000 1.155 213 G CA -0.283 45.088 45.100 0.451 0.000 0.917 213 G HN 0.707 nan 8.290 nan 0.000 0.493 214 V N 1.265 121.330 119.914 0.252 0.000 2.487 214 V HA 0.553 4.669 4.120 -0.007 0.000 0.298 214 V C 0.004 176.171 176.094 0.122 0.000 1.028 214 V CA -0.745 61.615 62.300 0.101 0.000 0.860 214 V CB 1.550 33.339 31.823 -0.056 0.000 0.991 214 V HN 0.764 nan 8.190 nan 0.000 0.427 215 R N 2.491 123.059 120.500 0.113 0.000 2.803 215 R HA 0.697 5.033 4.340 -0.007 0.000 0.276 215 R C -1.184 175.191 176.300 0.125 0.000 0.978 215 R CA -0.912 55.257 56.100 0.116 0.000 0.939 215 R CB 2.524 32.875 30.300 0.085 0.000 1.179 215 R HN 0.499 nan 8.270 nan 0.000 0.472 216 V N 3.034 122.994 119.914 0.078 0.000 2.521 216 V HA -0.047 4.068 4.120 -0.007 0.000 0.286 216 V C 1.627 177.657 176.094 -0.107 0.000 1.034 216 V CA 0.148 62.393 62.300 -0.092 0.000 1.045 216 V CB 1.307 33.063 31.823 -0.111 0.000 0.974 216 V HN 0.682 nan 8.190 nan 0.000 0.480 217 V N 4.271 124.081 119.914 -0.174 0.000 2.287 217 V HA -0.224 3.892 4.120 -0.007 0.000 0.248 217 V C 2.355 178.399 176.094 -0.084 0.000 1.053 217 V CA 2.592 64.827 62.300 -0.108 0.000 1.027 217 V CB -0.600 31.149 31.823 -0.123 0.000 0.646 217 V HN 1.105 nan 8.190 nan 0.000 0.447 218 S N 0.910 116.543 115.700 -0.110 0.000 2.345 218 S HA -0.155 4.311 4.470 -0.007 0.000 0.219 218 S C 2.074 176.640 174.600 -0.056 0.000 1.031 218 S CA 1.437 59.589 58.200 -0.079 0.000 0.984 218 S CB -0.677 62.469 63.200 -0.091 0.000 0.874 218 S HN 0.693 nan 8.310 nan 0.000 0.451 219 S N 0.732 116.394 115.700 -0.062 0.000 2.501 219 S HA 0.195 4.660 4.470 -0.007 0.000 0.220 219 S C 0.886 175.474 174.600 -0.021 0.000 0.997 219 S CA 0.188 58.365 58.200 -0.039 0.000 0.919 219 S CB -0.296 62.878 63.200 -0.043 0.000 0.778 219 S HN 0.364 nan 8.310 nan 0.000 0.523 220 R N 0.072 120.560 120.500 -0.019 0.000 3.922 220 R HA -0.115 4.221 4.340 -0.007 0.000 0.447 220 R C -0.012 176.300 176.300 0.020 0.000 1.035 220 R CA 1.284 57.387 56.100 0.005 0.000 1.289 220 R CB -2.557 27.750 30.300 0.012 0.000 1.906 220 R HN 0.722 nan 8.270 nan 0.000 0.540 221 K N 1.770 122.177 120.400 0.011 0.000 2.484 221 K HA 0.069 4.385 4.320 -0.007 0.000 0.280 221 K C 0.056 176.689 176.600 0.055 0.000 1.013 221 K CA -0.134 56.167 56.287 0.023 0.000 1.029 221 K CB 0.255 32.753 32.500 -0.004 0.000 0.902 221 K HN 0.063 nan 8.250 nan 0.000 0.481 222 L N 6.583 127.847 121.223 0.068 0.000 2.361 222 L HA 0.048 4.384 4.340 -0.007 0.000 0.278 222 L C 0.345 177.288 176.870 0.122 0.000 1.113 222 L CA 0.394 55.291 54.840 0.094 0.000 0.849 222 L CB 1.175 43.278 42.059 0.074 0.000 1.155 222 L HN 0.593 nan 8.230 nan 0.000 0.452 223 V N 1.833 121.828 119.914 0.136 0.000 3.398 223 V HA 0.725 4.841 4.120 -0.007 0.000 0.298 223 V C 0.468 176.644 176.094 0.137 0.000 1.496 223 V CA 0.377 62.769 62.300 0.153 0.000 1.044 223 V CB -0.103 31.784 31.823 0.108 0.000 0.880 223 V HN 0.822 nan 8.190 nan 0.000 0.443 224 G N -0.292 108.593 108.800 0.142 0.000 2.720 224 G HA2 0.656 4.612 3.960 -0.007 0.000 0.295 224 G HA3 0.656 4.612 3.960 -0.007 0.000 0.295 224 G C -2.188 172.885 174.900 0.289 0.000 1.437 224 G CA -0.640 44.551 45.100 0.152 0.000 0.886 224 G HN 0.240 nan 8.290 nan 0.000 0.509 225 F N 0.561 120.564 119.950 0.089 0.000 2.665 225 F HA 0.826 5.348 4.527 -0.008 0.000 0.308 225 F C -1.366 174.504 175.800 0.116 0.000 1.112 225 F CA -1.007 57.055 58.000 0.104 0.000 0.972 225 F CB 1.973 41.005 39.000 0.053 0.000 1.295 225 F HN 0.578 nan 8.300 nan 0.000 0.440 226 I N 2.995 123.159 120.570 -0.676 0.000 2.918 226 I HA 0.671 4.837 4.170 -0.007 0.000 0.301 226 I C -1.638 174.008 176.117 -0.785 0.000 1.312 226 I CA -0.269 60.736 61.300 -0.491 0.000 1.007 226 I CB 2.265 40.138 38.000 -0.212 0.000 1.281 226 I HN 0.741 nan 8.210 nan 0.000 0.440 227 S N 4.900 120.397 115.700 -0.339 0.000 2.569 227 S HA 0.953 5.419 4.470 -0.007 0.000 0.280 227 S C -1.072 173.509 174.600 -0.032 0.000 1.111 227 S CA -0.557 57.575 58.200 -0.113 0.000 0.887 227 S CB 2.000 65.316 63.200 0.194 0.000 1.095 227 S HN 0.943 nan 8.310 nan 0.000 0.476 228 A N 1.910 124.731 122.820 0.001 0.000 2.386 228 A HA 0.865 5.181 4.320 -0.007 0.000 0.311 228 A C -0.379 177.305 177.584 0.167 0.000 1.068 228 A CA -1.053 50.897 52.037 -0.145 0.000 0.743 228 A CB 0.707 19.252 19.000 -0.759 0.000 1.258 228 A HN 1.451 nan 8.150 nan 0.000 0.429 229 I N -0.251 120.416 120.570 0.161 0.000 2.689 229 I HA 0.725 4.891 4.170 -0.007 0.000 0.299 229 I C -2.795 173.478 176.117 0.260 0.000 1.059 229 I CA -2.882 58.625 61.300 0.345 0.000 1.055 229 I CB 2.725 40.939 38.000 0.356 0.000 1.243 229 I HN 0.329 nan 8.210 nan 0.000 0.425 230 P HA 0.385 nan 4.420 nan 0.000 0.275 230 P C -0.985 176.447 177.300 0.220 0.000 1.228 230 P CA -0.108 63.171 63.100 0.298 0.000 0.786 230 P CB 1.474 33.378 31.700 0.340 0.000 0.927 231 A N 2.609 125.526 122.820 0.162 0.000 2.488 231 A HA 0.400 4.716 4.320 -0.007 0.000 0.295 231 A C -0.697 176.956 177.584 0.115 0.000 1.045 231 A CA -0.758 51.369 52.037 0.150 0.000 0.703 231 A CB 0.895 19.973 19.000 0.129 0.000 1.271 231 A HN 0.482 nan 8.150 nan 0.000 0.400 232 N N 2.063 120.833 118.700 0.118 0.000 2.458 232 N HA 0.374 5.110 4.740 -0.007 0.000 0.270 232 N C -0.852 174.708 175.510 0.085 0.000 1.102 232 N CA 0.095 53.201 53.050 0.094 0.000 0.967 232 N CB 1.123 39.670 38.487 0.100 0.000 1.078 232 N HN 0.477 nan 8.380 nan 0.000 0.471 233 I N 1.913 122.515 120.570 0.053 0.000 2.465 233 I HA 0.143 4.308 4.170 -0.007 0.000 0.291 233 I C 0.280 176.423 176.117 0.044 0.000 1.014 233 I CA -0.504 60.821 61.300 0.042 0.000 1.093 233 I CB 1.502 39.499 38.000 -0.006 0.000 1.267 233 I HN 0.370 nan 8.210 nan 0.000 0.431 234 H N 6.784 125.840 119.070 -0.022 0.000 2.594 234 H HA 0.394 4.945 4.556 -0.008 0.000 0.304 234 H C -1.292 174.013 175.328 -0.038 0.000 1.068 234 H CA -0.543 55.492 56.048 -0.022 0.000 1.308 234 H CB 1.786 31.553 29.762 0.008 0.000 1.409 234 H HN 0.425 nan 8.280 nan 0.000 0.460 235 I N 7.059 127.427 120.570 -0.337 0.000 2.411 235 I HA 0.120 4.286 4.170 -0.007 0.000 0.284 235 I C -0.823 175.229 176.117 -0.110 0.000 1.012 235 I CA 0.010 61.182 61.300 -0.214 0.000 1.119 235 I CB -0.310 37.592 38.000 -0.163 0.000 1.261 235 I HN 0.749 nan 8.210 nan 0.000 0.448 236 Y N 3.878 124.130 120.300 -0.080 0.000 2.845 236 Y HA -0.419 4.125 4.550 -0.009 0.000 0.468 236 Y C 1.157 176.924 175.900 -0.222 0.000 1.163 236 Y CA 1.854 59.916 58.100 -0.063 0.000 2.636 236 Y CB -1.111 37.348 38.460 -0.002 0.000 1.194 236 Y HN 0.560 nan 8.280 nan 0.000 0.626 237 D N 0.582 121.014 120.400 0.053 0.000 2.319 237 D HA 0.137 4.773 4.640 -0.007 0.000 0.230 237 D C -0.196 176.092 176.300 -0.020 0.000 1.094 237 D CA 0.924 54.926 54.000 0.002 0.000 0.856 237 D CB -0.197 40.606 40.800 0.004 0.000 0.915 237 D HN 0.240 nan 8.370 nan 0.000 0.517 238 T N 0.378 114.863 114.554 -0.115 0.000 2.824 238 T HA 0.279 4.625 4.350 -0.007 0.000 0.282 238 T C -0.273 174.329 174.700 -0.163 0.000 0.993 238 T CA -0.676 61.399 62.100 -0.043 0.000 0.967 238 T CB 2.704 71.644 68.868 0.119 0.000 0.960 238 T HN -0.099 nan 8.240 nan 0.000 0.441 239 E N 2.546 122.751 120.200 0.009 0.000 2.133 239 E HA 0.371 4.717 4.350 -0.007 0.000 0.274 239 E C -0.822 175.765 176.600 -0.021 0.000 0.930 239 E CA -0.845 55.591 56.400 0.060 0.000 0.770 239 E CB 0.440 30.252 29.700 0.187 0.000 1.104 239 E HN 0.229 nan 8.360 nan 0.000 0.403 240 K N 3.129 123.479 120.400 -0.083 0.000 2.378 240 K HA 0.266 4.582 4.320 -0.007 0.000 0.252 240 K C -0.838 175.754 176.600 -0.014 0.000 0.931 240 K CA -1.079 55.153 56.287 -0.091 0.000 0.794 240 K CB 1.799 34.132 32.500 -0.279 0.000 1.181 240 K HN 0.278 nan 8.250 nan 0.000 0.425 241 K N 3.474 123.897 120.400 0.039 0.000 2.383 241 K HA 0.237 4.553 4.320 -0.007 0.000 0.286 241 K C -0.305 176.336 176.600 0.069 0.000 1.051 241 K CA 0.565 56.894 56.287 0.070 0.000 0.974 241 K CB 0.324 32.881 32.500 0.095 0.000 0.968 241 K HN 0.543 nan 8.250 nan 0.000 0.475 242 M N 2.831 122.467 119.600 0.062 0.000 2.791 242 M HA 0.466 4.942 4.480 -0.007 0.000 0.286 242 M C -0.778 175.538 176.300 0.027 0.000 1.238 242 M CA -1.482 53.848 55.300 0.049 0.000 0.762 242 M CB 1.900 34.524 32.600 0.039 0.000 1.758 242 M HN 0.362 nan 8.290 nan 0.000 0.447 243 V N -1.745 118.149 119.914 -0.034 0.000 2.864 243 V HA 0.619 4.735 4.120 -0.007 0.000 0.314 243 V C -1.071 175.007 176.094 -0.027 0.000 1.073 243 V CA -0.758 61.480 62.300 -0.102 0.000 0.956 243 V CB 1.839 33.425 31.823 -0.396 0.000 1.023 243 V HN 0.834 nan 8.190 nan 0.000 0.435 244 E N 3.287 123.487 120.200 0.001 0.000 2.134 244 E HA 0.526 4.871 4.350 -0.007 0.000 0.278 244 E C -1.062 175.542 176.600 0.006 0.000 0.959 244 E CA -0.704 55.720 56.400 0.039 0.000 0.783 244 E CB 1.913 31.647 29.700 0.056 0.000 1.095 244 E HN 0.530 nan 8.360 nan 0.000 0.399 245 I N 2.985 123.566 120.570 0.018 0.000 2.353 245 I HA 0.359 4.525 4.170 -0.007 0.000 0.293 245 I C 0.101 176.219 176.117 0.002 0.000 0.992 245 I CA -0.377 60.903 61.300 -0.033 0.000 1.268 245 I CB 0.800 38.730 38.000 -0.117 0.000 1.387 245 I HN 0.532 nan 8.210 nan 0.000 0.478 246 N N 3.995 122.692 118.700 -0.006 0.000 2.927 246 N HA 0.432 5.168 4.740 -0.007 0.000 0.248 246 N C -0.438 175.097 175.510 0.043 0.000 1.443 246 N CA -0.493 52.494 53.050 -0.105 0.000 0.870 246 N CB 1.378 39.670 38.487 -0.325 0.000 1.444 246 N HN 0.452 nan 8.380 nan 0.000 0.519 247 F N -1.402 118.643 119.950 0.157 0.000 3.057 247 F HA -0.250 4.273 4.527 -0.005 0.000 0.287 247 F C 0.298 176.221 175.800 0.206 0.000 0.834 247 F CA -0.109 57.923 58.000 0.053 0.000 1.147 247 F CB -1.232 37.768 39.000 0.000 0.000 1.245 247 F HN 0.332 nan 8.300 nan 0.000 0.509 248 L N 1.606 123.023 121.223 0.324 0.000 2.534 248 L HA 0.421 4.757 4.340 -0.007 0.000 0.271 248 L C 0.025 177.114 176.870 0.365 0.000 1.178 248 L CA -0.154 54.831 54.840 0.242 0.000 0.907 248 L CB 0.843 42.978 42.059 0.127 0.000 1.164 248 L HN 0.369 nan 8.230 nan 0.000 0.482 249 C N 5.421 124.898 119.300 0.294 0.000 2.752 249 C HA 0.698 5.154 4.460 -0.007 0.000 0.360 249 C C -0.971 174.130 174.990 0.185 0.000 1.081 249 C CA -0.606 58.591 59.018 0.298 0.000 1.272 249 C CB 1.016 28.966 27.740 0.351 0.000 1.754 249 C HN 0.695 nan 8.230 nan 0.000 0.483 250 V N 6.340 126.331 119.914 0.128 0.000 2.495 250 V HA 0.424 4.539 4.120 -0.007 0.000 0.298 250 V C 0.324 176.475 176.094 0.095 0.000 1.031 250 V CA -0.435 61.913 62.300 0.080 0.000 0.871 250 V CB 1.382 33.214 31.823 0.015 0.000 0.988 250 V HN 0.937 nan 8.190 nan 0.000 0.432 251 H N 3.643 122.729 119.070 0.026 0.000 3.038 251 H HA 0.021 4.573 4.556 -0.007 0.000 0.338 251 H C 1.161 176.500 175.328 0.019 0.000 1.041 251 H CA 0.983 57.049 56.048 0.031 0.000 1.394 251 H CB 0.842 30.623 29.762 0.032 0.000 1.357 251 H HN 0.654 nan 8.280 nan 0.000 0.600 252 K N 2.894 123.231 120.400 -0.105 0.000 2.113 252 K HA -0.158 4.158 4.320 -0.007 0.000 0.208 252 K C 1.893 178.586 176.600 0.155 0.000 1.047 252 K CA 1.356 57.655 56.287 0.019 0.000 0.928 252 K CB 0.184 32.648 32.500 -0.060 0.000 0.716 252 K HN 0.447 nan 8.250 nan 0.000 0.446 253 K N 0.526 121.147 120.400 0.369 0.000 2.365 253 K HA -0.022 4.294 4.320 -0.007 0.000 0.199 253 K C 1.483 178.148 176.600 0.108 0.000 1.045 253 K CA 0.802 57.207 56.287 0.197 0.000 0.962 253 K CB 0.198 32.783 32.500 0.143 0.000 0.759 253 K HN 0.251 nan 8.250 nan 0.000 0.469 254 L N 0.767 122.052 121.223 0.102 0.000 2.728 254 L HA 0.115 4.451 4.340 -0.007 0.000 0.238 254 L C 0.450 177.306 176.870 -0.023 0.000 1.143 254 L CA -0.275 54.564 54.840 -0.002 0.000 0.937 254 L CB 0.206 42.213 42.059 -0.087 0.000 1.225 254 L HN -0.068 nan 8.230 nan 0.000 0.507 255 R N 0.464 120.971 120.500 0.013 0.000 2.694 255 R HA 0.092 4.428 4.340 -0.007 0.000 0.268 255 R C 0.907 177.200 176.300 -0.012 0.000 1.061 255 R CA 0.141 56.240 56.100 -0.001 0.000 1.133 255 R CB 0.501 30.808 30.300 0.011 0.000 1.020 255 R HN 0.091 nan 8.270 nan 0.000 0.475 256 S N 0.711 116.401 115.700 -0.017 0.000 3.635 256 S HA -0.154 4.311 4.470 -0.007 0.000 0.328 256 S C 0.296 174.880 174.600 -0.027 0.000 1.135 256 S CA 1.374 59.564 58.200 -0.016 0.000 0.942 256 S CB -0.850 62.348 63.200 -0.004 0.000 0.930 256 S HN 0.637 nan 8.310 nan 0.000 0.512 257 K N 0.255 120.625 120.400 -0.050 0.000 2.478 257 K HA 0.220 4.535 4.320 -0.007 0.000 0.205 257 K C 0.311 176.860 176.600 -0.085 0.000 1.033 257 K CA -0.623 55.627 56.287 -0.062 0.000 1.091 257 K CB 0.442 32.895 32.500 -0.078 0.000 0.844 257 K HN 0.160 nan 8.250 nan 0.000 0.507 258 R N -0.463 119.986 120.500 -0.086 0.000 3.641 258 R HA -0.149 4.187 4.340 -0.007 0.000 0.286 258 R C 0.761 176.965 176.300 -0.161 0.000 1.153 258 R CA 0.424 56.455 56.100 -0.114 0.000 0.775 258 R CB -3.320 26.929 30.300 -0.085 0.000 1.215 258 R HN 0.107 nan 8.270 nan 0.000 0.474 259 V N -0.414 119.398 119.914 -0.170 0.000 2.488 259 V HA -0.135 3.981 4.120 -0.007 0.000 0.246 259 V C 2.609 178.587 176.094 -0.193 0.000 1.046 259 V CA 1.964 64.144 62.300 -0.201 0.000 1.053 259 V CB -0.358 31.321 31.823 -0.239 0.000 0.679 259 V HN 0.551 nan 8.190 nan 0.000 0.458 260 A N 0.843 123.549 122.820 -0.190 0.000 1.883 260 A HA -0.143 4.173 4.320 -0.007 0.000 0.217 260 A C 0.538 177.874 177.584 -0.414 0.000 1.186 260 A CA 2.135 54.041 52.037 -0.218 0.000 0.624 260 A CB -1.909 16.998 19.000 -0.155 0.000 0.822 260 A HN 0.520 nan 8.150 nan 0.000 0.444 261 P HA -0.109 nan 4.420 nan 0.000 0.216 261 P C 1.575 178.484 177.300 -0.652 0.000 1.150 261 P CA 1.413 63.846 63.100 -1.113 0.000 0.837 261 P CB -0.148 30.977 31.700 -0.958 0.000 0.786 262 V N -0.759 118.949 119.914 -0.342 0.000 2.358 262 V HA -0.218 3.897 4.120 -0.007 0.000 0.246 262 V C 2.440 178.540 176.094 0.009 0.000 1.047 262 V CA 1.574 63.794 62.300 -0.134 0.000 1.035 262 V CB -1.308 30.506 31.823 -0.015 0.000 0.658 262 V HN 0.061 nan 8.190 nan 0.000 0.452 263 L N -0.633 120.589 121.223 -0.002 0.000 2.042 263 L HA -0.193 4.143 4.340 -0.007 0.000 0.210 263 L C 2.352 179.146 176.870 -0.127 0.000 1.076 263 L CA 1.749 56.622 54.840 0.056 0.000 0.749 263 L CB -0.441 41.624 42.059 0.010 0.000 0.893 263 L HN 0.263 nan 8.230 nan 0.000 0.432 264 I N -0.908 119.506 120.570 -0.260 0.000 2.202 264 I HA -0.267 3.899 4.170 -0.007 0.000 0.242 264 I C 2.701 178.652 176.117 -0.276 0.000 1.091 264 I CA 1.194 62.315 61.300 -0.299 0.000 1.368 264 I CB -0.316 37.457 38.000 -0.378 0.000 1.058 264 I HN 0.155 nan 8.210 nan 0.000 0.410 265 R N 0.321 120.645 120.500 -0.295 0.000 2.096 265 R HA -0.207 4.129 4.340 -0.007 0.000 0.235 265 R C 2.236 178.421 176.300 -0.193 0.000 1.127 265 R CA 1.458 57.365 56.100 -0.322 0.000 0.968 265 R CB -0.285 29.605 30.300 -0.682 0.000 0.861 265 R HN 0.271 nan 8.270 nan 0.000 0.440 266 E N 1.220 121.337 120.200 -0.138 0.000 2.072 266 E HA -0.155 4.190 4.350 -0.007 0.000 0.191 266 E C 1.663 178.124 176.600 -0.232 0.000 0.985 266 E CA 0.907 57.230 56.400 -0.127 0.000 0.801 266 E CB -0.163 29.254 29.700 -0.472 0.000 0.750 266 E HN 0.133 nan 8.360 nan 0.000 0.452 267 I N 0.269 120.679 120.570 -0.265 0.000 2.315 267 I HA -0.198 3.967 4.170 -0.007 0.000 0.248 267 I C 1.929 177.826 176.117 -0.366 0.000 1.117 267 I CA 1.403 62.521 61.300 -0.304 0.000 1.404 267 I CB -0.516 37.293 38.000 -0.319 0.000 1.071 267 I HN 0.110 nan 8.210 nan 0.000 0.419 268 T N 0.537 114.858 114.554 -0.388 0.000 2.684 268 T HA -0.252 4.094 4.350 -0.007 0.000 0.267 268 T C 2.085 176.457 174.700 -0.548 0.000 1.036 268 T CA 1.764 63.539 62.100 -0.541 0.000 1.148 268 T CB -0.326 68.248 68.868 -0.490 0.000 0.863 268 T HN 0.345 nan 8.240 nan 0.000 0.436 269 R N 0.858 121.219 120.500 -0.232 0.000 2.083 269 R HA -0.070 4.266 4.340 -0.007 0.000 0.237 269 R C 2.594 178.860 176.300 -0.056 0.000 1.137 269 R CA 1.425 57.489 56.100 -0.061 0.000 0.951 269 R CB -0.093 30.245 30.300 0.065 0.000 0.851 269 R HN 0.336 nan 8.270 nan 0.000 0.434 270 R N -0.328 120.127 120.500 -0.075 0.000 2.120 270 R HA -0.072 4.264 4.340 -0.007 0.000 0.234 270 R C 2.249 178.690 176.300 0.235 0.000 1.123 270 R CA 1.343 57.482 56.100 0.065 0.000 0.975 270 R CB -0.142 30.220 30.300 0.103 0.000 0.866 270 R HN 0.138 nan 8.270 nan 0.000 0.446 271 V N -0.005 119.885 119.914 -0.041 0.000 2.379 271 V HA -0.211 3.905 4.120 -0.007 0.000 0.245 271 V C 1.856 177.933 176.094 -0.029 0.000 1.044 271 V CA 1.654 63.895 62.300 -0.098 0.000 1.036 271 V CB -0.595 30.920 31.823 -0.514 0.000 0.664 271 V HN 0.402 nan 8.190 nan 0.000 0.453 272 H N -0.410 118.540 119.070 -0.200 0.000 2.387 272 H HA -0.148 4.404 4.556 -0.007 0.000 0.299 272 H C 2.315 177.528 175.328 -0.193 0.000 1.099 272 H CA 1.384 57.218 56.048 -0.357 0.000 1.315 272 H CB -0.045 29.628 29.762 -0.148 0.000 1.380 272 H HN 0.291 nan 8.280 nan 0.000 0.513 273 L N 0.682 121.956 121.223 0.085 0.000 2.187 273 L HA -0.165 4.171 4.340 -0.007 0.000 0.213 273 L C 1.685 178.584 176.870 0.049 0.000 1.100 273 L CA 0.944 55.822 54.840 0.065 0.000 0.765 273 L CB -0.067 42.022 42.059 0.050 0.000 0.904 273 L HN 0.337 nan 8.230 nan 0.000 0.437 274 E N -0.160 120.088 120.200 0.080 0.000 2.465 274 E HA 0.079 4.425 4.350 -0.007 0.000 0.191 274 E C 1.350 177.985 176.600 0.058 0.000 1.053 274 E CA 0.691 57.140 56.400 0.082 0.000 0.869 274 E CB 0.491 30.310 29.700 0.199 0.000 0.977 274 E HN 0.462 nan 8.360 nan 0.000 0.483 275 G N 1.728 110.514 108.800 -0.024 0.000 2.136 275 G HA2 -0.282 3.674 3.960 -0.007 0.000 0.242 275 G HA3 -0.282 3.674 3.960 -0.007 0.000 0.242 275 G C 0.247 175.103 174.900 -0.073 0.000 0.989 275 G CA 0.113 45.219 45.100 0.010 0.000 0.682 275 G HN 0.265 nan 8.290 nan 0.000 0.522 276 I N -0.445 119.965 120.570 -0.266 0.000 2.377 276 I HA 0.584 4.750 4.170 -0.007 0.000 0.293 276 I C 0.542 176.456 176.117 -0.337 0.000 0.987 276 I CA -0.933 60.293 61.300 -0.124 0.000 1.185 276 I CB 1.206 39.211 38.000 0.008 0.000 1.341 276 I HN -0.034 nan 8.210 nan 0.000 0.455 277 F N 2.975 123.063 119.950 0.231 0.000 2.798 277 F HA 0.297 4.819 4.527 -0.008 0.000 0.328 277 F C 0.382 176.395 175.800 0.355 0.000 1.098 277 F CA -0.293 57.891 58.000 0.306 0.000 1.172 277 F CB 0.518 39.630 39.000 0.186 0.000 1.072 277 F HN 0.370 nan 8.300 nan 0.000 0.555 278 Q N 0.525 120.554 119.800 0.382 0.000 2.413 278 Q HA 0.841 5.177 4.340 -0.007 0.000 0.276 278 Q C -0.832 175.312 176.000 0.240 0.000 1.099 278 Q CA -0.701 55.319 55.803 0.361 0.000 0.814 278 Q CB 2.659 31.548 28.738 0.250 0.000 1.379 278 Q HN 0.125 nan 8.270 nan 0.000 0.436 279 A N 0.538 123.542 122.820 0.306 0.000 2.556 279 A HA 0.861 5.177 4.320 -0.007 0.000 0.294 279 A C -1.613 176.154 177.584 0.307 0.000 1.091 279 A CA -0.681 51.492 52.037 0.226 0.000 0.704 279 A CB 1.781 20.862 19.000 0.135 0.000 1.300 279 A HN 0.496 nan 8.150 nan 0.000 0.406 280 V N 1.607 121.668 119.914 0.244 0.000 2.680 280 V HA 0.923 5.039 4.120 -0.007 0.000 0.309 280 V C -1.553 174.716 176.094 0.291 0.000 1.052 280 V CA -0.510 61.913 62.300 0.204 0.000 0.908 280 V CB 1.628 33.518 31.823 0.112 0.000 1.001 280 V HN 1.389 nan 8.190 nan 0.000 0.431 281 Y N 1.877 122.229 120.300 0.087 0.000 2.624 281 Y HA 0.812 5.359 4.550 -0.004 0.000 0.334 281 Y C -0.540 175.371 175.900 0.018 0.000 1.155 281 Y CA -0.544 57.579 58.100 0.039 0.000 1.046 281 Y CB 1.447 39.943 38.460 0.061 0.000 1.316 281 Y HN 0.715 nan 8.280 nan 0.000 0.457 282 T N -0.193 114.379 114.554 0.029 0.000 2.924 282 T HA 0.981 5.327 4.350 -0.007 0.000 0.291 282 T C -0.675 174.110 174.700 0.141 0.000 1.045 282 T CA -0.299 61.735 62.100 -0.111 0.000 1.015 282 T CB 1.773 70.381 68.868 -0.433 0.000 1.103 282 T HN 1.713 nan 8.240 nan 0.000 0.496 283 A N 0.356 123.287 122.820 0.186 0.000 2.604 283 A HA 0.793 5.109 4.320 -0.007 0.000 0.295 283 A C 0.868 178.555 177.584 0.172 0.000 1.067 283 A CA -0.436 51.724 52.037 0.206 0.000 0.683 283 A CB 0.908 20.058 19.000 0.249 0.000 1.281 283 A HN 1.251 nan 8.150 nan 0.000 0.407 284 G N -0.131 108.751 108.800 0.136 0.000 2.511 284 G HA2 0.334 4.290 3.960 -0.007 0.000 0.217 284 G HA3 0.334 4.290 3.960 -0.007 0.000 0.217 284 G C 0.713 175.684 174.900 0.119 0.000 1.133 284 G CA 1.280 46.453 45.100 0.120 0.000 0.792 284 G HN 1.761 nan 8.290 nan 0.000 0.539 285 V N -1.267 118.729 119.914 0.136 0.000 2.743 285 V HA 0.631 4.747 4.120 -0.007 0.000 0.301 285 V C 0.185 176.389 176.094 0.184 0.000 1.057 285 V CA -1.354 61.030 62.300 0.139 0.000 1.006 285 V CB 1.747 33.648 31.823 0.131 0.000 1.024 285 V HN -0.117 nan 8.190 nan 0.000 0.473 286 V N 5.487 125.505 119.914 0.173 0.000 2.455 286 V HA 0.433 4.549 4.120 -0.007 0.000 0.273 286 V C 0.187 176.375 176.094 0.156 0.000 1.045 286 V CA 0.100 62.515 62.300 0.192 0.000 0.976 286 V CB 0.315 32.231 31.823 0.154 0.000 0.993 286 V HN 0.754 nan 8.190 nan 0.000 0.475 287 L N 6.235 127.477 121.223 0.032 0.000 2.327 287 L HA 0.595 4.931 4.340 -0.007 0.000 0.258 287 L C -2.708 173.910 176.870 -0.419 0.000 1.024 287 L CA -2.329 52.238 54.840 -0.456 0.000 0.825 287 L CB 2.567 44.061 42.059 -0.942 0.000 1.386 287 L HN 0.328 nan 8.230 nan 0.000 0.417 288 P HA 0.168 nan 4.420 nan 0.000 0.276 288 P C -1.350 175.785 177.300 -0.276 0.000 1.253 288 P CA -0.115 62.767 63.100 -0.364 0.000 0.766 288 P CB 0.547 32.034 31.700 -0.354 0.000 0.845 289 K N 4.651 125.045 120.400 -0.011 0.000 2.535 289 K HA 0.443 4.759 4.320 -0.007 0.000 0.250 289 K C -3.028 173.630 176.600 0.098 0.000 0.948 289 K CA -2.380 53.936 56.287 0.048 0.000 0.796 289 K CB 1.856 34.348 32.500 -0.014 0.000 1.216 289 K HN 0.102 nan 8.250 nan 0.000 0.432 290 P HA -0.063 nan 4.420 nan 0.000 0.265 290 P C 0.624 177.819 177.300 -0.175 0.000 1.193 290 P CA -0.373 62.508 63.100 -0.364 0.000 0.765 290 P CB 0.751 32.251 31.700 -0.334 0.000 0.823 291 V N 0.963 120.772 119.914 -0.175 0.000 3.506 291 V HA 0.448 4.564 4.120 -0.007 0.000 0.263 291 V C 0.696 176.749 176.094 -0.068 0.000 1.203 291 V CA 0.981 63.248 62.300 -0.055 0.000 1.133 291 V CB -0.620 31.211 31.823 0.013 0.000 0.802 291 V HN 0.608 nan 8.190 nan 0.000 0.459 292 G N -0.952 107.775 108.800 -0.122 0.000 2.702 292 G HA2 0.539 4.495 3.960 -0.007 0.000 0.296 292 G HA3 0.539 4.495 3.960 -0.007 0.000 0.296 292 G C -1.188 173.649 174.900 -0.104 0.000 1.463 292 G CA -0.232 44.795 45.100 -0.120 0.000 0.890 292 G HN 0.046 nan 8.290 nan 0.000 0.534 293 T N 0.672 115.177 114.554 -0.082 0.000 2.809 293 T HA 0.557 4.903 4.350 -0.007 0.000 0.284 293 T C -0.361 174.319 174.700 -0.034 0.000 0.992 293 T CA -0.248 61.824 62.100 -0.047 0.000 0.957 293 T CB 0.878 69.720 68.868 -0.042 0.000 0.942 293 T HN 0.693 nan 8.240 nan 0.000 0.439 294 C N 2.969 122.271 119.300 0.004 0.000 2.486 294 C HA 0.771 5.227 4.460 -0.007 0.000 0.348 294 C C -0.058 174.932 174.990 -0.001 0.000 1.203 294 C CA -1.153 57.853 59.018 -0.019 0.000 1.911 294 C CB 1.264 28.989 27.740 -0.026 0.000 2.340 294 C HN 0.707 nan 8.230 nan 0.000 0.511 295 R N 0.583 121.096 120.500 0.022 0.000 2.534 295 R HA 0.398 4.734 4.340 -0.007 0.000 0.301 295 R C -1.516 174.851 176.300 0.110 0.000 0.961 295 R CA -0.502 55.642 56.100 0.073 0.000 0.871 295 R CB 1.157 31.536 30.300 0.131 0.000 1.170 295 R HN 0.705 nan 8.270 nan 0.000 0.446 296 Y N 1.171 121.528 120.300 0.095 0.000 2.359 296 Y HA 0.109 4.656 4.550 -0.005 0.000 0.330 296 Y C 0.003 175.843 175.900 -0.100 0.000 1.143 296 Y CA 0.578 58.710 58.100 0.053 0.000 1.318 296 Y CB 0.680 39.158 38.460 0.030 0.000 1.234 296 Y HN 0.420 nan 8.280 nan 0.000 0.522 297 W N 2.871 124.133 121.300 -0.064 0.000 2.761 297 W HA 0.458 5.102 4.660 -0.026 0.000 0.340 297 W C -0.802 175.672 176.519 -0.074 0.000 1.072 297 W CA -0.688 56.601 57.345 -0.094 0.000 1.215 297 W CB 1.017 30.505 29.460 0.047 0.000 1.420 297 W HN 0.384 nan 8.180 nan 0.000 0.519 298 H N 2.096 121.478 119.070 0.520 0.000 2.538 298 H HA 0.447 5.001 4.556 -0.003 0.000 0.353 298 H C -0.551 174.827 175.328 0.084 0.000 1.109 298 H CA -0.982 55.242 56.048 0.293 0.000 1.192 298 H CB 2.188 32.074 29.762 0.207 0.000 1.555 298 H HN 0.060 nan 8.280 nan 0.000 0.518 299 R N 2.086 122.486 120.500 -0.166 0.000 2.288 299 R HA 0.225 4.560 4.340 -0.007 0.000 0.326 299 R C -0.735 175.322 176.300 -0.406 0.000 0.959 299 R CA -0.493 55.266 56.100 -0.569 0.000 0.834 299 R CB 0.852 30.364 30.300 -1.313 0.000 1.157 299 R HN 0.605 nan 8.270 nan 0.000 0.470 300 S N 4.929 120.292 115.700 -0.562 0.000 2.525 300 S HA 0.118 4.583 4.470 -0.007 0.000 0.285 300 S C 1.489 175.807 174.600 -0.470 0.000 1.283 300 S CA -0.097 57.727 58.200 -0.626 0.000 1.072 300 S CB 0.656 63.199 63.200 -1.095 0.000 0.867 300 S HN 0.553 nan 8.310 nan 0.000 0.492 301 L N 2.018 123.064 121.223 -0.295 0.000 2.547 301 L HA 0.311 4.646 4.340 -0.007 0.000 0.218 301 L C 0.918 177.711 176.870 -0.129 0.000 1.048 301 L CA 0.155 54.888 54.840 -0.178 0.000 0.859 301 L CB -0.019 41.964 42.059 -0.127 0.000 1.128 301 L HN 0.439 nan 8.230 nan 0.000 0.483 302 N N 0.704 119.311 118.700 -0.154 0.000 2.918 302 N HA 0.177 4.912 4.740 -0.007 0.000 0.270 302 N C -1.941 173.492 175.510 -0.128 0.000 1.536 302 N CA -2.067 50.912 53.050 -0.118 0.000 0.877 302 N CB 0.922 39.335 38.487 -0.123 0.000 1.190 302 N HN -0.091 nan 8.380 nan 0.000 0.492 303 P HA -0.164 nan 4.420 nan 0.000 0.218 303 P C 1.375 178.658 177.300 -0.028 0.000 1.149 303 P CA 0.775 63.835 63.100 -0.065 0.000 0.817 303 P CB 0.668 32.405 31.700 0.062 0.000 0.785 304 R N 0.857 121.346 120.500 -0.017 0.000 2.083 304 R HA -0.162 4.174 4.340 -0.007 0.000 0.237 304 R C 2.473 178.748 176.300 -0.041 0.000 1.137 304 R CA 1.925 58.020 56.100 -0.007 0.000 0.951 304 R CB -0.404 29.898 30.300 0.004 0.000 0.851 304 R HN 0.048 nan 8.270 nan 0.000 0.434 305 K N 0.472 120.808 120.400 -0.108 0.000 2.057 305 K HA -0.106 4.210 4.320 -0.007 0.000 0.206 305 K C 2.214 178.694 176.600 -0.200 0.000 1.050 305 K CA 1.247 57.392 56.287 -0.236 0.000 0.935 305 K CB -0.096 32.216 32.500 -0.313 0.000 0.715 305 K HN 0.205 nan 8.250 nan 0.000 0.439 306 L N 0.818 121.951 121.223 -0.150 0.000 2.079 306 L HA -0.202 4.134 4.340 -0.007 0.000 0.210 306 L C 2.371 179.266 176.870 0.042 0.000 1.081 306 L CA 1.190 55.983 54.840 -0.078 0.000 0.752 306 L CB -0.358 41.650 42.059 -0.085 0.000 0.896 306 L HN 0.252 nan 8.230 nan 0.000 0.433 307 I N -0.614 119.972 120.570 0.027 0.000 2.333 307 I HA -0.208 3.958 4.170 -0.007 0.000 0.246 307 I C 2.384 178.552 176.117 0.084 0.000 1.106 307 I CA 0.935 62.277 61.300 0.069 0.000 1.411 307 I CB -0.198 37.840 38.000 0.062 0.000 1.082 307 I HN 0.211 nan 8.210 nan 0.000 0.420 308 E N 0.463 120.697 120.200 0.057 0.000 2.085 308 E HA -0.209 4.137 4.350 -0.007 0.000 0.194 308 E C 2.030 178.710 176.600 0.135 0.000 0.994 308 E CA 1.886 58.346 56.400 0.099 0.000 0.801 308 E CB -0.027 29.735 29.700 0.104 0.000 0.743 308 E HN 0.488 nan 8.360 nan 0.000 0.453 309 V N -1.938 118.013 119.914 0.063 0.000 3.649 309 V HA 0.131 4.247 4.120 -0.007 0.000 0.275 309 V C 0.265 176.500 176.094 0.235 0.000 1.281 309 V CA 0.019 62.362 62.300 0.073 0.000 1.143 309 V CB -0.535 31.265 31.823 -0.038 0.000 0.892 309 V HN 0.210 nan 8.190 nan 0.000 0.441 310 K N -1.336 119.195 120.400 0.218 0.000 3.129 310 K HA -0.293 4.022 4.320 -0.007 0.000 0.273 310 K C 0.515 177.315 176.600 0.333 0.000 1.123 310 K CA 1.127 57.548 56.287 0.224 0.000 0.800 310 K CB -2.440 30.154 32.500 0.158 0.000 1.238 310 K HN 0.605 nan 8.250 nan 0.000 0.492 311 F N 1.539 121.603 119.950 0.190 0.000 2.206 311 F HA -0.112 4.410 4.527 -0.008 0.000 0.298 311 F C 1.340 177.093 175.800 -0.079 0.000 1.090 311 F CA 1.381 59.349 58.000 -0.053 0.000 1.323 311 F CB 0.372 39.114 39.000 -0.431 0.000 1.028 311 F HN 0.176 nan 8.300 nan 0.000 0.492 312 S N -0.395 115.359 115.700 0.090 0.000 2.709 312 S HA 0.461 4.927 4.470 -0.007 0.000 0.302 312 S C -1.038 173.615 174.600 0.087 0.000 1.127 312 S CA -0.699 57.499 58.200 -0.004 0.000 0.905 312 S CB 1.837 65.031 63.200 -0.009 0.000 1.151 312 S HN 0.435 nan 8.310 nan 0.000 0.510 313 H N -0.634 118.445 119.070 0.016 0.000 2.797 313 H HA 0.630 5.181 4.556 -0.008 0.000 0.372 313 H C -0.694 174.662 175.328 0.047 0.000 1.168 313 H CA -1.005 55.062 56.048 0.031 0.000 1.163 313 H CB 0.578 30.350 29.762 0.016 0.000 1.778 313 H HN 0.548 nan 8.280 nan 0.000 0.551 318 M N 1.052 120.659 119.600 0.012 0.000 2.393 318 M HA 0.348 4.824 4.480 -0.007 0.000 0.299 318 M C -0.136 176.171 176.300 0.011 0.000 1.103 318 M CA -0.443 54.858 55.300 0.002 0.000 0.910 318 M CB 2.438 35.031 32.600 -0.011 0.000 1.659 318 M HN 0.035 nan 8.290 nan 0.000 0.445 319 T N -0.818 113.739 114.554 0.006 0.000 2.816 319 T HA 0.269 4.615 4.350 -0.007 0.000 0.282 319 T C 0.786 175.495 174.700 0.015 0.000 0.993 319 T CA -0.698 61.410 62.100 0.012 0.000 0.994 319 T CB 1.038 69.911 68.868 0.008 0.000 1.025 319 T HN 0.741 nan 8.240 nan 0.000 0.529 320 M N 0.233 119.847 119.600 0.023 0.000 2.159 320 M HA -0.037 4.439 4.480 -0.007 0.000 0.263 320 M C 2.449 178.762 176.300 0.021 0.000 1.063 320 M CA 1.632 56.949 55.300 0.029 0.000 1.110 320 M CB -1.115 31.505 32.600 0.032 0.000 1.374 320 M HN 0.870 nan 8.290 nan 0.000 0.411 321 Q N -0.666 119.141 119.800 0.012 0.000 2.084 321 Q HA -0.257 4.079 4.340 -0.007 0.000 0.202 321 Q C 2.161 178.156 176.000 -0.007 0.000 0.978 321 Q CA 1.936 57.742 55.803 0.004 0.000 0.844 321 Q CB -0.154 28.586 28.738 0.002 0.000 0.898 321 Q HN 0.459 nan 8.270 nan 0.000 0.426 322 R N -0.261 120.231 120.500 -0.015 0.000 2.075 322 R HA -0.068 4.267 4.340 -0.007 0.000 0.232 322 R C 1.984 178.247 176.300 -0.062 0.000 1.126 322 R CA 2.297 58.375 56.100 -0.037 0.000 0.963 322 R CB -0.796 29.482 30.300 -0.036 0.000 0.858 322 R HN 0.228 nan 8.270 nan 0.000 0.435 323 T N 0.748 115.280 114.554 -0.037 0.000 2.746 323 T HA -0.110 4.236 4.350 -0.007 0.000 0.267 323 T C 1.796 176.505 174.700 0.014 0.000 1.039 323 T CA 1.795 63.876 62.100 -0.032 0.000 1.142 323 T CB -0.148 68.756 68.868 0.061 0.000 0.866 323 T HN 0.213 nan 8.240 nan 0.000 0.444 324 M N 0.665 120.288 119.600 0.038 0.000 2.175 324 M HA -0.054 4.422 4.480 -0.007 0.000 0.264 324 M C 2.464 178.773 176.300 0.016 0.000 1.063 324 M CA 1.331 56.662 55.300 0.052 0.000 1.119 324 M CB -0.315 32.306 32.600 0.034 0.000 1.377 324 M HN 0.140 nan 8.290 nan 0.000 0.415 325 K N 0.944 121.330 120.400 -0.022 0.000 2.025 325 K HA -0.194 4.122 4.320 -0.007 0.000 0.207 325 K C 1.977 178.529 176.600 -0.081 0.000 1.049 325 K CA 1.223 57.485 56.287 -0.041 0.000 0.933 325 K CB -0.240 32.234 32.500 -0.043 0.000 0.714 325 K HN 0.173 nan 8.250 nan 0.000 0.438 326 L N 0.738 121.863 121.223 -0.163 0.000 2.013 326 L HA -0.208 4.128 4.340 -0.007 0.000 0.212 326 L C 1.623 178.307 176.870 -0.310 0.000 1.073 326 L CA 1.827 56.482 54.840 -0.310 0.000 0.753 326 L CB -0.479 41.257 42.059 -0.538 0.000 0.890 326 L HN 0.231 nan 8.230 nan 0.000 0.432 327 Y N -0.788 119.487 120.300 -0.041 0.000 2.466 327 Y HA 0.251 4.795 4.550 -0.010 0.000 0.272 327 Y C 1.217 177.079 175.900 -0.065 0.000 1.169 327 Y CA -0.407 57.658 58.100 -0.059 0.000 1.285 327 Y CB -0.445 37.975 38.460 -0.066 0.000 1.078 327 Y HN 0.135 nan 8.280 nan 0.000 0.523 328 R N 1.235 121.769 120.500 0.056 0.000 2.570 328 R HA 0.297 4.633 4.340 -0.007 0.000 0.277 328 R C -1.064 175.234 176.300 -0.003 0.000 1.039 328 R CA 0.209 56.320 56.100 0.019 0.000 1.065 328 R CB 0.151 30.451 30.300 0.000 0.000 0.964 328 R HN 0.190 nan 8.270 nan 0.000 0.428 329 L N 5.161 126.374 121.223 -0.017 0.000 2.323 329 L HA 0.541 4.877 4.340 -0.007 0.000 0.265 329 L C -1.899 174.949 176.870 -0.036 0.000 1.012 329 L CA -2.485 52.333 54.840 -0.037 0.000 0.820 329 L CB 1.954 43.975 42.059 -0.062 0.000 1.334 329 L HN 0.637 nan 8.230 nan 0.000 0.427 330 P HA 0.028 nan 4.420 nan 0.000 0.268 330 P C 0.055 177.334 177.300 -0.036 0.000 1.208 330 P CA -0.271 62.807 63.100 -0.036 0.000 0.777 330 P CB 0.432 32.108 31.700 -0.040 0.000 0.875 331 E N -0.273 119.912 120.200 -0.025 0.000 2.358 331 E HA -0.008 4.338 4.350 -0.007 0.000 0.195 331 E C 0.017 176.606 176.600 -0.020 0.000 1.010 331 E CA 0.435 56.823 56.400 -0.020 0.000 0.856 331 E CB -0.223 29.470 29.700 -0.011 0.000 0.795 331 E HN 0.550 nan 8.360 nan 0.000 0.504 332 T N -0.811 113.729 114.554 -0.024 0.000 2.909 332 T HA 0.482 4.828 4.350 -0.007 0.000 0.299 332 T C -2.971 171.706 174.700 -0.037 0.000 1.073 332 T CA -2.426 59.661 62.100 -0.022 0.000 0.999 332 T CB 1.910 70.775 68.868 -0.007 0.000 1.098 332 T HN -0.262 nan 8.240 nan 0.000 0.477 333 P HA 0.231 nan 4.420 nan 0.000 0.269 333 P C 0.535 177.815 177.300 -0.034 0.000 1.215 333 P CA -0.649 62.416 63.100 -0.059 0.000 0.780 333 P CB 0.692 32.348 31.700 -0.074 0.000 0.898 334 K N -0.746 119.632 120.400 -0.038 0.000 2.334 334 K HA 0.109 4.425 4.320 -0.007 0.000 0.195 334 K C 0.017 176.608 176.600 -0.014 0.000 1.045 334 K CA 0.292 56.564 56.287 -0.025 0.000 1.004 334 K CB -0.425 32.056 32.500 -0.031 0.000 0.837 334 K HN 0.201 nan 8.250 nan 0.000 0.510 335 T N 2.813 117.358 114.554 -0.015 0.000 2.817 335 T HA 0.261 4.607 4.350 -0.007 0.000 0.295 335 T C 0.081 174.791 174.700 0.017 0.000 0.958 335 T CA -0.216 61.884 62.100 -0.000 0.000 1.157 335 T CB 0.974 69.842 68.868 0.001 0.000 0.898 335 T HN 0.345 nan 8.240 nan 0.000 0.536 336 A N 3.002 125.832 122.820 0.018 0.000 2.548 336 A HA 0.483 4.799 4.320 -0.007 0.000 0.247 336 A C 1.619 179.225 177.584 0.038 0.000 1.067 336 A CA 0.203 52.255 52.037 0.025 0.000 0.757 336 A CB -0.800 18.212 19.000 0.020 0.000 0.996 336 A HN 1.623 nan 8.150 nan 0.000 0.504 337 G N 0.933 109.761 108.800 0.045 0.000 2.143 337 G HA2 -0.154 3.801 3.960 -0.007 0.000 0.249 337 G HA3 -0.154 3.801 3.960 -0.007 0.000 0.249 337 G C 0.105 175.053 174.900 0.081 0.000 0.981 337 G CA 0.287 45.420 45.100 0.056 0.000 0.665 337 G HN 1.411 nan 8.290 nan 0.000 0.528 338 L N 1.311 122.592 121.223 0.097 0.000 2.462 338 L HA 0.683 5.019 4.340 -0.007 0.000 0.272 338 L C 0.795 177.794 176.870 0.215 0.000 1.166 338 L CA 0.433 55.368 54.840 0.158 0.000 0.880 338 L CB 0.269 42.408 42.059 0.133 0.000 1.142 338 L HN 0.603 nan 8.230 nan 0.000 0.473 339 R N 3.323 123.977 120.500 0.257 0.000 2.692 339 R HA 0.663 4.999 4.340 -0.007 0.000 0.269 339 R C -2.952 173.319 176.300 -0.048 0.000 1.030 339 R CA -1.950 54.254 56.100 0.174 0.000 0.882 339 R CB 0.548 30.886 30.300 0.063 0.000 1.250 339 R HN 0.225 nan 8.270 nan 0.000 0.465 340 P HA -0.052 nan 4.420 nan 0.000 0.269 340 P C -0.370 176.703 177.300 -0.378 0.000 1.209 340 P CA -0.193 62.416 63.100 -0.820 0.000 0.776 340 P CB 0.514 31.783 31.700 -0.720 0.000 0.876 341 M N 2.491 121.883 119.600 -0.346 0.000 2.248 341 M HA 0.040 4.516 4.480 -0.007 0.000 0.345 341 M C -0.026 176.159 176.300 -0.192 0.000 1.243 341 M CA 1.089 56.274 55.300 -0.192 0.000 1.090 341 M CB 0.128 32.635 32.600 -0.155 0.000 1.683 341 M HN 0.363 nan 8.290 nan 0.000 0.450 342 E N 1.987 122.159 120.200 -0.046 0.000 2.339 342 E HA 0.283 4.629 4.350 -0.007 0.000 0.262 342 E C 0.550 177.282 176.600 0.221 0.000 0.934 342 E CA -0.796 55.647 56.400 0.071 0.000 0.802 342 E CB 1.510 31.230 29.700 0.034 0.000 1.275 342 E HN 0.667 nan 8.360 nan 0.000 0.427 343 T N 0.973 115.705 114.554 0.297 0.000 2.699 343 T HA -0.235 4.110 4.350 -0.007 0.000 0.268 343 T C 1.591 176.327 174.700 0.060 0.000 1.036 343 T CA 1.960 64.139 62.100 0.131 0.000 1.147 343 T CB -0.231 68.645 68.868 0.013 0.000 0.862 343 T HN 0.496 nan 8.240 nan 0.000 0.446 344 K N 1.030 121.461 120.400 0.051 0.000 2.360 344 K HA -0.097 4.218 4.320 -0.007 0.000 0.201 344 K C 1.043 177.659 176.600 0.028 0.000 1.046 344 K CA 1.470 57.774 56.287 0.029 0.000 0.945 344 K CB -0.009 32.505 32.500 0.023 0.000 0.750 344 K HN 0.233 nan 8.250 nan 0.000 0.464 345 D N 1.035 121.457 120.400 0.037 0.000 2.354 345 D HA 0.077 4.713 4.640 -0.007 0.000 0.209 345 D C 1.793 178.099 176.300 0.010 0.000 1.015 345 D CA 0.275 54.285 54.000 0.018 0.000 0.867 345 D CB 0.043 40.843 40.800 0.001 0.000 0.933 345 D HN 0.266 nan 8.370 nan 0.000 0.520 346 I N 1.694 122.284 120.570 0.034 0.000 2.151 346 I HA -0.236 3.930 4.170 -0.007 0.000 0.243 346 I C -0.579 175.560 176.117 0.038 0.000 1.080 346 I CA 1.452 62.775 61.300 0.038 0.000 1.339 346 I CB -1.304 36.719 38.000 0.039 0.000 1.039 346 I HN 0.010 nan 8.210 nan 0.000 0.409 347 P HA -0.141 nan 4.420 nan 0.000 0.215 347 P C 2.005 179.356 177.300 0.085 0.000 1.157 347 P CA 1.108 64.240 63.100 0.052 0.000 0.863 347 P CB 0.026 31.743 31.700 0.028 0.000 0.787 348 V N -0.414 119.529 119.914 0.048 0.000 2.515 348 V HA -0.161 3.955 4.120 -0.007 0.000 0.250 348 V C 2.167 178.281 176.094 0.034 0.000 1.058 348 V CA 1.602 63.930 62.300 0.046 0.000 1.064 348 V CB -0.853 30.993 31.823 0.038 0.000 0.675 348 V HN -0.115 nan 8.190 nan 0.000 0.461 349 V N 0.430 120.323 119.914 -0.035 0.000 2.343 349 V HA -0.282 3.833 4.120 -0.007 0.000 0.247 349 V C 2.480 178.510 176.094 -0.106 0.000 1.051 349 V CA 2.478 64.661 62.300 -0.195 0.000 1.036 349 V CB -1.007 30.518 31.823 -0.497 0.000 0.654 349 V HN 0.779 nan 8.190 nan 0.000 0.451 350 H N 0.093 119.107 119.070 -0.092 0.000 2.319 350 H HA -0.244 4.309 4.556 -0.006 0.000 0.299 350 H C 2.405 177.740 175.328 0.011 0.000 1.092 350 H CA 2.478 58.512 56.048 -0.024 0.000 1.302 350 H CB 0.057 29.825 29.762 0.011 0.000 1.373 350 H HN 0.524 nan 8.280 nan 0.000 0.497 351 Q N 0.308 120.120 119.800 0.020 0.000 2.050 351 Q HA -0.127 4.209 4.340 -0.007 0.000 0.202 351 Q C 2.834 178.814 176.000 -0.034 0.000 0.980 351 Q CA 1.619 57.413 55.803 -0.016 0.000 0.840 351 Q CB 0.042 28.813 28.738 0.055 0.000 0.898 351 Q HN 0.487 nan 8.270 nan 0.000 0.424 352 L N 0.192 121.433 121.223 0.030 0.000 2.012 352 L HA -0.230 4.105 4.340 -0.007 0.000 0.210 352 L C 2.515 179.427 176.870 0.070 0.000 1.073 352 L CA 0.815 55.695 54.840 0.068 0.000 0.748 352 L CB -0.499 41.655 42.059 0.159 0.000 0.891 352 L HN 0.336 nan 8.230 nan 0.000 0.431 353 L N -0.697 120.583 121.223 0.094 0.000 2.017 353 L HA -0.189 4.146 4.340 -0.007 0.000 0.208 353 L C 2.477 179.347 176.870 -0.000 0.000 1.073 353 L CA 2.100 56.984 54.840 0.073 0.000 0.745 353 L CB -0.709 41.358 42.059 0.012 0.000 0.894 353 L HN 0.164 nan 8.230 nan 0.000 0.432 354 T N -0.500 113.970 114.554 -0.140 0.000 2.746 354 T HA -0.192 4.153 4.350 -0.007 0.000 0.267 354 T C 2.016 176.659 174.700 -0.095 0.000 1.039 354 T CA 1.767 63.765 62.100 -0.169 0.000 1.142 354 T CB -0.222 68.457 68.868 -0.315 0.000 0.866 354 T HN 0.343 nan 8.240 nan 0.000 0.444 355 R N -0.453 120.008 120.500 -0.066 0.000 2.075 355 R HA -0.025 4.311 4.340 -0.007 0.000 0.232 355 R C 2.319 178.585 176.300 -0.057 0.000 1.126 355 R CA 1.192 57.256 56.100 -0.059 0.000 0.963 355 R CB -0.418 29.859 30.300 -0.038 0.000 0.858 355 R HN 0.435 nan 8.270 nan 0.000 0.435 356 Y N 1.286 121.513 120.300 -0.122 0.000 2.224 356 Y HA -0.118 4.426 4.550 -0.010 0.000 0.289 356 Y C 1.730 177.565 175.900 -0.108 0.000 1.146 356 Y CA 1.340 59.361 58.100 -0.133 0.000 1.182 356 Y CB -0.047 38.348 38.460 -0.109 0.000 0.983 356 Y HN -0.038 nan 8.280 nan 0.000 0.524 357 L N 0.019 121.240 121.223 -0.004 0.000 2.465 357 L HA -0.138 4.198 4.340 -0.007 0.000 0.224 357 L C 2.128 178.914 176.870 -0.140 0.000 1.145 357 L CA 0.821 55.697 54.840 0.060 0.000 0.834 357 L CB -0.385 41.762 42.059 0.147 0.000 0.944 357 L HN 0.144 nan 8.230 nan 0.000 0.451 358 K N 0.497 120.750 120.400 -0.245 0.000 2.211 358 K HA -0.229 4.087 4.320 -0.007 0.000 0.204 358 K C 2.010 178.415 176.600 -0.325 0.000 1.047 358 K CA 1.457 57.598 56.287 -0.244 0.000 0.935 358 K CB -0.058 32.317 32.500 -0.208 0.000 0.728 358 K HN 0.538 nan 8.250 nan 0.000 0.452 359 Q N -0.162 119.270 119.800 -0.613 0.000 2.435 359 Q HA -0.015 4.321 4.340 -0.007 0.000 0.207 359 Q C -0.096 175.403 176.000 -0.835 0.000 0.956 359 Q CA 0.463 55.811 55.803 -0.758 0.000 0.917 359 Q CB 0.051 28.201 28.738 -0.981 0.000 0.997 359 Q HN 0.026 nan 8.270 nan 0.000 0.497 360 F N -0.286 119.485 119.950 -0.299 0.000 2.457 360 F HA 0.337 4.856 4.527 -0.014 0.000 0.330 360 F C 1.249 176.880 175.800 -0.282 0.000 1.069 360 F CA -1.091 56.711 58.000 -0.330 0.000 1.009 360 F CB 0.715 39.586 39.000 -0.215 0.000 1.276 360 F HN -0.067 nan 8.300 nan 0.000 0.492 361 H N 0.348 119.429 119.070 0.019 0.000 2.654 361 H HA 0.298 4.849 4.556 -0.009 0.000 0.264 361 H C -0.518 174.633 175.328 -0.296 0.000 0.954 361 H CA 0.389 56.289 56.048 -0.246 0.000 1.199 361 H CB 0.908 30.339 29.762 -0.551 0.000 1.446 361 H HN 0.206 nan 8.280 nan 0.000 0.516 362 L N 1.941 123.137 121.223 -0.045 0.000 2.457 362 L HA 0.399 4.735 4.340 -0.007 0.000 0.266 362 L C -0.414 176.467 176.870 0.019 0.000 0.979 362 L CA -0.290 54.517 54.840 -0.055 0.000 0.857 362 L CB 1.406 43.395 42.059 -0.118 0.000 1.213 362 L HN 0.122 nan 8.230 nan 0.000 0.418 363 T N 2.625 117.234 114.554 0.091 0.000 2.883 363 T HA 0.769 5.115 4.350 -0.007 0.000 0.301 363 T C -3.135 171.635 174.700 0.116 0.000 1.158 363 T CA -1.831 60.345 62.100 0.126 0.000 1.007 363 T CB 2.184 71.149 68.868 0.162 0.000 1.186 363 T HN 0.389 nan 8.240 nan 0.000 0.499 364 P HA 0.473 nan 4.420 nan 0.000 0.279 364 P C -0.952 176.388 177.300 0.068 0.000 1.252 364 P CA -0.593 62.554 63.100 0.078 0.000 0.811 364 P CB 1.101 32.826 31.700 0.042 0.000 1.035 365 V N 3.471 123.437 119.914 0.088 0.000 2.304 365 V HA 0.308 4.424 4.120 -0.007 0.000 0.278 365 V C 0.429 176.602 176.094 0.131 0.000 1.018 365 V CA -0.211 62.139 62.300 0.083 0.000 0.814 365 V CB 0.573 32.444 31.823 0.081 0.000 1.021 365 V HN 0.499 nan 8.190 nan 0.000 0.440 366 M N 3.777 123.472 119.600 0.159 0.000 2.238 366 M HA 0.426 4.902 4.480 -0.007 0.000 0.350 366 M C 0.660 177.153 176.300 0.321 0.000 1.138 366 M CA -0.207 55.245 55.300 0.253 0.000 1.040 366 M CB 1.996 34.785 32.600 0.315 0.000 1.639 366 M HN 0.723 nan 8.290 nan 0.000 0.451 367 S N 1.521 117.362 115.700 0.236 0.000 2.596 367 S HA 0.038 4.504 4.470 -0.007 0.000 0.260 367 S C 0.785 175.417 174.600 0.052 0.000 1.336 367 S CA -0.364 57.913 58.200 0.129 0.000 0.993 367 S CB 0.993 64.232 63.200 0.065 0.000 0.923 367 S HN 0.859 nan 8.310 nan 0.000 0.567 368 Q N 0.023 119.669 119.800 -0.256 0.000 2.124 368 Q HA -0.140 4.196 4.340 -0.007 0.000 0.202 368 Q C 1.745 177.733 176.000 -0.021 0.000 0.977 368 Q CA 1.422 57.071 55.803 -0.257 0.000 0.850 368 Q CB -0.109 28.419 28.738 -0.350 0.000 0.901 368 Q HN 0.760 nan 8.270 nan 0.000 0.429 369 E N 0.607 120.800 120.200 -0.011 0.000 2.077 369 E HA -0.200 4.146 4.350 -0.007 0.000 0.193 369 E C 1.773 178.415 176.600 0.070 0.000 0.989 369 E CA 1.208 57.619 56.400 0.018 0.000 0.800 369 E CB -0.019 29.678 29.700 -0.005 0.000 0.746 369 E HN 0.528 nan 8.360 nan 0.000 0.452 370 E N 0.312 120.583 120.200 0.119 0.000 2.072 370 E HA -0.111 4.235 4.350 -0.007 0.000 0.191 370 E C 2.237 179.049 176.600 0.354 0.000 0.985 370 E CA 0.854 57.368 56.400 0.191 0.000 0.801 370 E CB 0.068 29.956 29.700 0.313 0.000 0.750 370 E HN 0.004 nan 8.360 nan 0.000 0.452 371 V N 1.501 121.657 119.914 0.402 0.000 2.343 371 V HA -0.295 3.820 4.120 -0.007 0.000 0.247 371 V C 2.383 178.767 176.094 0.484 0.000 1.051 371 V CA 2.145 64.775 62.300 0.549 0.000 1.036 371 V CB -0.473 31.591 31.823 0.402 0.000 0.654 371 V HN 0.322 nan 8.190 nan 0.000 0.451 372 E N -0.267 120.095 120.200 0.271 0.000 2.070 372 E HA -0.343 4.003 4.350 -0.007 0.000 0.197 372 E C 2.190 178.928 176.600 0.230 0.000 1.004 372 E CA 2.106 58.630 56.400 0.206 0.000 0.805 372 E CB -0.251 29.488 29.700 0.066 0.000 0.744 372 E HN 0.797 nan 8.360 nan 0.000 0.451 373 H N -1.101 117.995 119.070 0.043 0.000 2.293 373 H HA -0.139 4.412 4.556 -0.007 0.000 0.300 373 H C 1.545 176.919 175.328 0.077 0.000 1.082 373 H CA 2.461 58.447 56.048 -0.103 0.000 1.308 373 H CB -0.368 29.094 29.762 -0.501 0.000 1.375 373 H HN 0.280 nan 8.280 nan 0.000 0.495 374 W N -1.327 120.147 121.300 0.290 0.000 2.584 374 W HA 0.043 4.701 4.660 -0.004 0.000 0.264 374 W C 1.083 177.639 176.519 0.062 0.000 1.264 374 W CA 0.063 57.508 57.345 0.167 0.000 1.306 374 W CB 0.184 29.648 29.460 0.008 0.000 1.110 374 W HN 0.163 nan 8.180 nan 0.000 0.606 375 F N -3.655 116.628 119.950 0.555 0.000 2.711 375 F HA 0.196 4.717 4.527 -0.009 0.000 0.296 375 F C 0.650 176.548 175.800 0.164 0.000 1.096 375 F CA -0.840 57.374 58.000 0.357 0.000 1.280 375 F CB -0.892 38.223 39.000 0.192 0.000 1.060 375 F HN -0.389 nan 8.300 nan 0.000 0.608 376 Y N 4.714 125.131 120.300 0.196 0.000 2.721 376 Y HA 0.133 4.679 4.550 -0.007 0.000 0.329 376 Y C -2.325 173.548 175.900 -0.045 0.000 1.211 376 Y CA -3.015 55.113 58.100 0.047 0.000 1.512 376 Y CB 0.040 38.512 38.460 0.020 0.000 1.249 376 Y HN -0.165 nan 8.280 nan 0.000 0.549 377 P HA 0.037 nan 4.420 nan 0.000 0.264 377 P C -1.415 175.673 177.300 -0.354 0.000 1.193 377 P CA 0.421 63.261 63.100 -0.433 0.000 0.763 377 P CB 0.418 31.822 31.700 -0.493 0.000 0.810 378 Q N 1.458 121.081 119.800 -0.294 0.000 2.290 378 Q HA 0.199 4.535 4.340 -0.007 0.000 0.269 378 Q C -0.464 175.418 176.000 -0.196 0.000 1.016 378 Q CA -0.719 54.944 55.803 -0.234 0.000 0.754 378 Q CB 2.215 30.773 28.738 -0.301 0.000 1.247 378 Q HN 0.446 nan 8.270 nan 0.000 0.451 379 E N 2.879 123.006 120.200 -0.121 0.000 2.529 379 E HA -0.148 4.197 4.350 -0.007 0.000 0.259 379 E C -0.185 176.390 176.600 -0.043 0.000 0.966 379 E CA 0.481 56.844 56.400 -0.062 0.000 0.937 379 E CB 0.275 29.950 29.700 -0.041 0.000 0.923 379 E HN 0.589 nan 8.360 nan 0.000 0.468 380 N N 2.514 121.221 118.700 0.013 0.000 2.828 380 N HA -0.230 4.506 4.740 -0.007 0.000 0.248 380 N C 0.190 175.751 175.510 0.085 0.000 1.044 380 N CA 1.589 54.673 53.050 0.056 0.000 0.851 380 N CB -1.185 37.314 38.487 0.021 0.000 1.136 380 N HN 0.549 nan 8.380 nan 0.000 0.572 381 I N -1.340 119.209 120.570 -0.034 0.000 3.685 381 I HA 0.287 4.453 4.170 -0.007 0.000 0.258 381 I C -0.004 175.876 176.117 -0.395 0.000 1.135 381 I CA -0.079 61.105 61.300 -0.194 0.000 1.436 381 I CB 0.561 38.242 38.000 -0.531 0.000 1.670 381 I HN 0.023 nan 8.210 nan 0.000 0.424 382 I N 0.718 120.981 120.570 -0.511 0.000 2.607 382 I HA 0.417 4.583 4.170 -0.007 0.000 0.290 382 I C -1.916 174.026 176.117 -0.292 0.000 1.129 382 I CA -0.222 60.787 61.300 -0.485 0.000 1.042 382 I CB 1.937 39.438 38.000 -0.833 0.000 1.242 382 I HN 0.020 nan 8.210 nan 0.000 0.421 383 D N 5.533 125.754 120.400 -0.298 0.000 2.375 383 D HA 0.550 5.186 4.640 -0.007 0.000 0.247 383 D C -1.123 175.069 176.300 -0.180 0.000 1.061 383 D CA -0.193 53.614 54.000 -0.322 0.000 0.834 383 D CB 2.265 42.712 40.800 -0.589 0.000 1.247 383 D HN 0.488 nan 8.370 nan 0.000 0.489 384 T N 2.064 116.588 114.554 -0.050 0.000 2.928 384 T HA 0.413 4.759 4.350 -0.007 0.000 0.296 384 T C -0.684 174.039 174.700 0.038 0.000 1.000 384 T CA -0.480 61.707 62.100 0.145 0.000 0.989 384 T CB 0.685 69.659 68.868 0.176 0.000 1.005 384 T HN 0.116 nan 8.240 nan 0.000 0.442 385 F N 2.352 122.363 119.950 0.102 0.000 2.482 385 F HA 0.634 5.157 4.527 -0.007 0.000 0.331 385 F C 0.430 176.320 175.800 0.149 0.000 1.115 385 F CA -1.089 56.968 58.000 0.096 0.000 0.955 385 F CB 1.726 40.789 39.000 0.104 0.000 1.136 385 F HN 0.376 nan 8.300 nan 0.000 0.452 386 V N 1.046 121.094 119.914 0.224 0.000 2.732 386 V HA 0.698 4.814 4.120 -0.007 0.000 0.310 386 V C -0.664 175.535 176.094 0.175 0.000 1.053 386 V CA -0.903 61.519 62.300 0.202 0.000 0.957 386 V CB 1.582 33.469 31.823 0.107 0.000 1.018 386 V HN 0.442 nan 8.190 nan 0.000 0.452 387 V N 3.121 123.123 119.914 0.148 0.000 2.348 387 V HA 0.389 4.505 4.120 -0.007 0.000 0.270 387 V C 0.254 176.396 176.094 0.081 0.000 1.037 387 V CA -0.104 62.259 62.300 0.105 0.000 0.872 387 V CB 0.753 32.625 31.823 0.082 0.000 1.002 387 V HN 1.057 nan 8.190 nan 0.000 0.464 388 E N 5.208 125.449 120.200 0.069 0.000 2.081 388 E HA 0.267 4.613 4.350 -0.007 0.000 0.276 388 E C 0.017 176.643 176.600 0.043 0.000 0.950 388 E CA -0.666 55.765 56.400 0.052 0.000 0.776 388 E CB 0.831 30.558 29.700 0.044 0.000 1.094 388 E HN 0.854 nan 8.360 nan 0.000 0.402 389 N N 3.252 121.975 118.700 0.038 0.000 2.322 389 N HA 0.031 4.767 4.740 -0.007 0.000 0.270 389 N C 0.746 176.272 175.510 0.026 0.000 1.286 389 N CA 0.338 53.406 53.050 0.031 0.000 0.948 389 N CB 0.260 38.764 38.487 0.028 0.000 1.164 389 N HN 0.347 nan 8.380 nan 0.000 0.551 390 A N -0.831 122.002 122.820 0.022 0.000 2.121 390 A HA -0.110 4.206 4.320 -0.007 0.000 0.218 390 A C 1.126 178.720 177.584 0.017 0.000 1.154 390 A CA 1.151 53.200 52.037 0.019 0.000 0.679 390 A CB -0.901 18.109 19.000 0.016 0.000 0.795 390 A HN 0.745 nan 8.150 nan 0.000 0.458 391 N N -1.262 117.449 118.700 0.018 0.000 2.280 391 N HA 0.292 5.028 4.740 -0.007 0.000 0.192 391 N C 1.034 176.555 175.510 0.018 0.000 1.109 391 N CA 1.006 54.066 53.050 0.017 0.000 0.855 391 N CB 0.494 38.991 38.487 0.016 0.000 0.974 391 N HN 0.539 nan 8.380 nan 0.000 0.482 392 G N 0.287 109.100 108.800 0.021 0.000 2.157 392 G HA2 -0.273 3.683 3.960 -0.007 0.000 0.248 392 G HA3 -0.273 3.683 3.960 -0.007 0.000 0.248 392 G C -0.411 174.504 174.900 0.025 0.000 0.979 392 G CA -0.229 44.885 45.100 0.022 0.000 0.650 392 G HN 0.392 nan 8.290 nan 0.000 0.529 393 E N -0.029 120.186 120.200 0.026 0.000 2.227 393 E HA 0.494 4.840 4.350 -0.007 0.000 0.282 393 E C 0.123 176.745 176.600 0.037 0.000 1.015 393 E CA -0.781 55.636 56.400 0.029 0.000 0.823 393 E CB 2.282 31.998 29.700 0.026 0.000 1.081 393 E HN 0.086 nan 8.360 nan 0.000 0.396 394 V N 3.428 123.367 119.914 0.042 0.000 2.408 394 V HA 0.042 4.157 4.120 -0.007 0.000 0.267 394 V C 1.108 177.239 176.094 0.062 0.000 1.047 394 V CA 0.362 62.696 62.300 0.057 0.000 0.937 394 V CB 0.806 32.665 31.823 0.060 0.000 0.999 394 V HN 0.956 nan 8.190 nan 0.000 0.472 395 T N -0.503 114.089 114.554 0.064 0.000 2.959 395 T HA 0.287 4.633 4.350 -0.007 0.000 0.254 395 T C 0.208 174.934 174.700 0.042 0.000 1.003 395 T CA -0.111 62.018 62.100 0.048 0.000 0.950 395 T CB 0.422 69.312 68.868 0.038 0.000 1.090 395 T HN 0.608 nan 8.240 nan 0.000 0.503 396 D N 0.540 120.981 120.400 0.069 0.000 2.609 396 D HA 0.521 5.157 4.640 -0.007 0.000 0.239 396 D C -1.602 174.787 176.300 0.149 0.000 1.229 396 D CA -0.558 53.459 54.000 0.028 0.000 0.808 396 D CB 2.544 43.354 40.800 0.017 0.000 1.448 396 D HN 0.352 nan 8.370 nan 0.000 0.433 397 F N -0.651 119.294 119.950 -0.009 0.000 2.654 397 F HA 0.686 5.211 4.527 -0.004 0.000 0.308 397 F C -2.161 173.686 175.800 0.078 0.000 1.108 397 F CA -1.213 56.810 58.000 0.039 0.000 0.957 397 F CB 0.883 39.889 39.000 0.009 0.000 1.309 397 F HN 0.215 nan 8.300 nan 0.000 0.446 398 L N 1.243 122.706 121.223 0.399 0.000 2.341 398 L HA 1.008 5.344 4.340 -0.007 0.000 0.267 398 L C -0.623 176.596 176.870 0.581 0.000 1.009 398 L CA -0.830 54.229 54.840 0.366 0.000 0.819 398 L CB 1.934 44.151 42.059 0.263 0.000 1.323 398 L HN 0.959 nan 8.230 nan 0.000 0.425 399 S N 0.837 116.906 115.700 0.616 0.000 2.541 399 S HA 0.917 5.382 4.470 -0.007 0.000 0.271 399 S C -1.005 173.970 174.600 0.625 0.000 1.133 399 S CA -0.676 57.886 58.200 0.603 0.000 0.876 399 S CB 1.391 65.161 63.200 0.950 0.000 1.105 399 S HN 1.130 nan 8.310 nan 0.000 0.470 400 F N -0.795 119.410 119.950 0.424 0.000 2.628 400 F HA 0.792 5.314 4.527 -0.007 0.000 0.309 400 F C -1.137 174.745 175.800 0.136 0.000 1.108 400 F CA -1.534 56.590 58.000 0.206 0.000 0.971 400 F CB 0.426 39.447 39.000 0.036 0.000 1.279 400 F HN 0.779 nan 8.300 nan 0.000 0.441 401 Y N -0.929 119.522 120.300 0.252 0.000 2.453 401 Y HA 0.836 5.382 4.550 -0.007 0.000 0.326 401 Y C -0.521 175.576 175.900 0.328 0.000 1.186 401 Y CA -1.485 56.715 58.100 0.166 0.000 1.200 401 Y CB 1.117 39.659 38.460 0.137 0.000 1.247 401 Y HN 0.664 nan 8.280 nan 0.000 0.482 402 T N 4.513 119.418 114.554 0.585 0.000 2.744 402 T HA 0.469 4.815 4.350 -0.007 0.000 0.291 402 T C -1.395 173.532 174.700 0.379 0.000 0.957 402 T CA -0.321 62.105 62.100 0.545 0.000 1.002 402 T CB 0.515 69.685 68.868 0.504 0.000 0.919 402 T HN 0.613 nan 8.240 nan 0.000 0.468 403 L N 7.512 128.871 121.223 0.227 0.000 2.529 403 L HA 0.472 4.808 4.340 -0.007 0.000 0.260 403 L C -2.673 174.195 176.870 -0.004 0.000 0.997 403 L CA -1.998 52.750 54.840 -0.154 0.000 0.885 403 L CB 1.506 43.224 42.059 -0.568 0.000 1.185 403 L HN 0.299 nan 8.230 nan 0.000 0.442 404 P HA 0.372 nan 4.420 nan 0.000 0.276 404 P C -0.850 176.493 177.300 0.072 0.000 1.252 404 P CA -0.268 62.857 63.100 0.041 0.000 0.802 404 P CB 1.399 33.122 31.700 0.038 0.000 1.035 405 S N -0.511 115.256 115.700 0.111 0.000 2.513 405 S HA 0.413 4.878 4.470 -0.007 0.000 0.299 405 S C -0.412 174.291 174.600 0.173 0.000 1.087 405 S CA -0.399 57.917 58.200 0.192 0.000 1.012 405 S CB 1.007 64.353 63.200 0.244 0.000 1.044 405 S HN 0.351 nan 8.310 nan 0.000 0.485 406 T N 2.880 117.539 114.554 0.175 0.000 2.851 406 T HA 0.310 4.656 4.350 -0.007 0.000 0.298 406 T C 0.204 175.007 174.700 0.171 0.000 0.977 406 T CA 0.018 62.204 62.100 0.143 0.000 1.126 406 T CB -0.115 68.815 68.868 0.103 0.000 0.916 406 T HN 0.395 nan 8.240 nan 0.000 0.529 407 I N 4.240 124.897 120.570 0.144 0.000 2.291 407 I HA 0.192 4.357 4.170 -0.007 0.000 0.292 407 I C 0.560 176.680 176.117 0.006 0.000 1.064 407 I CA -0.322 61.021 61.300 0.073 0.000 1.269 407 I CB 0.374 38.419 38.000 0.075 0.000 1.418 407 I HN 0.474 nan 8.210 nan 0.000 0.485 408 M N 6.045 125.590 119.600 -0.091 0.000 2.246 408 M HA 0.083 4.558 4.480 -0.007 0.000 0.350 408 M C 0.687 176.978 176.300 -0.015 0.000 1.406 408 M CA 0.666 55.936 55.300 -0.050 0.000 1.089 408 M CB -0.239 32.306 32.600 -0.091 0.000 1.782 408 M HN 0.581 nan 8.290 nan 0.000 0.457 409 N N -0.277 118.432 118.700 0.015 0.000 2.741 409 N HA -0.234 4.502 4.740 -0.007 0.000 0.251 409 N C -0.676 174.852 175.510 0.030 0.000 1.112 409 N CA 0.391 53.448 53.050 0.012 0.000 0.750 409 N CB -1.544 36.933 38.487 -0.017 0.000 1.119 409 N HN 0.674 nan 8.380 nan 0.000 0.561 410 H N -0.060 119.000 119.070 -0.017 0.000 2.527 410 H HA 0.247 4.799 4.556 -0.007 0.000 0.321 410 H C -1.536 173.795 175.328 0.004 0.000 1.087 410 H CA -1.897 54.151 56.048 0.001 0.000 1.337 410 H CB 1.177 30.958 29.762 0.031 0.000 1.440 410 H HN -0.124 nan 8.280 nan 0.000 0.490 411 P HA -0.104 nan 4.420 nan 0.000 0.219 411 P C 0.913 178.208 177.300 -0.009 0.000 1.150 411 P CA 1.547 64.589 63.100 -0.097 0.000 0.814 411 P CB 0.481 32.083 31.700 -0.162 0.000 0.787 412 T N -4.958 109.644 114.554 0.080 0.000 3.156 412 T HA 0.079 4.425 4.350 -0.007 0.000 0.236 412 T C 0.616 175.325 174.700 0.016 0.000 0.978 412 T CA 0.061 62.167 62.100 0.009 0.000 1.240 412 T CB -0.965 67.824 68.868 -0.131 0.000 0.951 412 T HN 0.019 nan 8.240 nan 0.000 0.420 413 H N 1.602 120.849 119.070 0.295 0.000 2.705 413 H HA 0.445 4.997 4.556 -0.006 0.000 0.291 413 H C 0.797 176.143 175.328 0.031 0.000 1.085 413 H CA -0.742 55.330 56.048 0.040 0.000 1.357 413 H CB 1.172 30.843 29.762 -0.152 0.000 1.419 413 H HN 0.073 nan 8.280 nan 0.000 0.462 414 K N 1.307 121.800 120.400 0.154 0.000 2.334 414 K HA 0.120 4.436 4.320 -0.007 0.000 0.195 414 K C 0.373 177.033 176.600 0.101 0.000 1.045 414 K CA 0.201 56.559 56.287 0.119 0.000 1.004 414 K CB 0.896 33.451 32.500 0.093 0.000 0.837 414 K HN 0.358 nan 8.250 nan 0.000 0.510 415 S N 0.421 116.173 115.700 0.086 0.000 2.546 415 S HA 0.534 5.000 4.470 -0.007 0.000 0.274 415 S C -1.885 172.725 174.600 0.016 0.000 1.121 415 S CA -0.842 57.396 58.200 0.065 0.000 0.887 415 S CB 1.071 64.302 63.200 0.051 0.000 1.094 415 S HN 0.094 nan 8.310 nan 0.000 0.474 416 L N 4.113 125.334 121.223 -0.003 0.000 2.305 416 L HA 0.636 4.972 4.340 -0.007 0.000 0.284 416 L C -0.474 176.336 176.870 -0.100 0.000 1.013 416 L CA -0.199 54.571 54.840 -0.118 0.000 0.819 416 L CB 1.222 43.150 42.059 -0.219 0.000 1.227 416 L HN 0.683 nan 8.230 nan 0.000 0.417 417 K N 4.590 124.923 120.400 -0.111 0.000 2.267 417 K HA 0.732 5.048 4.320 -0.007 0.000 0.282 417 K C -1.022 175.626 176.600 0.079 0.000 1.078 417 K CA -0.259 56.006 56.287 -0.038 0.000 0.903 417 K CB 0.735 33.148 32.500 -0.146 0.000 1.111 417 K HN 0.811 nan 8.250 nan 0.000 0.475 418 A N 3.081 125.992 122.820 0.152 0.000 2.342 418 A HA 0.742 5.057 4.320 -0.007 0.000 0.323 418 A C -1.035 176.574 177.584 0.041 0.000 1.125 418 A CA -0.774 51.267 52.037 0.007 0.000 0.785 418 A CB 1.556 20.438 19.000 -0.197 0.000 1.221 418 A HN 0.763 nan 8.150 nan 0.000 0.463 419 A N 1.357 123.857 122.820 -0.532 0.000 2.312 419 A HA 0.736 5.052 4.320 -0.007 0.000 0.326 419 A C -1.274 175.730 177.584 -0.965 0.000 1.172 419 A CA -0.316 51.176 52.037 -0.908 0.000 0.821 419 A CB 0.406 18.409 19.000 -1.663 0.000 1.166 419 A HN 0.766 nan 8.150 nan 0.000 0.493 420 Y N 1.084 120.888 120.300 -0.826 0.000 2.350 420 Y HA 0.397 4.942 4.550 -0.008 0.000 0.338 420 Y C 0.932 176.452 175.900 -0.633 0.000 0.961 420 Y CA -0.238 57.355 58.100 -0.844 0.000 1.100 420 Y CB 2.158 39.934 38.460 -1.141 0.000 1.179 420 Y HN 0.692 nan 8.280 nan 0.000 0.454 421 S N 3.476 118.972 115.700 -0.339 0.000 2.546 421 S HA 0.014 4.480 4.470 -0.007 0.000 0.290 421 S C 0.075 174.859 174.600 0.305 0.000 1.290 421 S CA 0.068 58.334 58.200 0.110 0.000 1.069 421 S CB 0.089 63.450 63.200 0.268 0.000 0.846 421 S HN 0.605 nan 8.310 nan 0.000 0.495 422 F N 4.725 124.819 119.950 0.239 0.000 2.243 422 F HA 0.527 5.050 4.527 -0.007 0.000 0.205 422 F C -0.742 175.083 175.800 0.041 0.000 1.141 422 F CA -0.637 57.511 58.000 0.246 0.000 1.193 422 F CB -0.130 39.171 39.000 0.501 0.000 1.576 422 F HN 0.620 nan 8.300 nan 0.000 0.484 423 Y N 1.650 122.133 120.300 0.305 0.000 2.364 423 Y HA 0.398 4.945 4.550 -0.006 0.000 0.340 423 Y C -0.662 175.341 175.900 0.170 0.000 0.975 423 Y CA -1.027 57.193 58.100 0.200 0.000 1.089 423 Y CB 1.024 39.630 38.460 0.243 0.000 1.192 423 Y HN 0.126 nan 8.280 nan 0.000 0.454 424 N N 2.800 121.534 118.700 0.056 0.000 2.442 424 N HA 0.430 5.166 4.740 -0.007 0.000 0.274 424 N C -1.594 173.568 175.510 -0.580 0.000 1.002 424 N CA -0.419 52.514 53.050 -0.195 0.000 0.910 424 N CB 2.611 41.086 38.487 -0.020 0.000 1.244 424 N HN 0.264 nan 8.380 nan 0.000 0.492 425 V N 2.703 122.022 119.914 -0.991 0.000 2.409 425 V HA 0.320 4.436 4.120 -0.007 0.000 0.291 425 V C -0.495 175.218 176.094 -0.635 0.000 1.020 425 V CA -0.748 60.845 62.300 -1.178 0.000 0.848 425 V CB 1.016 32.105 31.823 -1.224 0.000 0.990 425 V HN 0.761 nan 8.190 nan 0.000 0.430 426 H N 1.141 119.905 119.070 -0.510 0.000 2.538 426 H HA 0.726 5.277 4.556 -0.008 0.000 0.353 426 H C 0.354 175.634 175.328 -0.080 0.000 1.109 426 H CA -0.068 55.856 56.048 -0.208 0.000 1.192 426 H CB 2.029 31.718 29.762 -0.122 0.000 1.555 426 H HN 0.518 nan 8.280 nan 0.000 0.518 427 T N -0.583 113.957 114.554 -0.024 0.000 2.980 427 T HA 0.086 4.432 4.350 -0.007 0.000 0.252 427 T C 0.948 175.681 174.700 0.056 0.000 0.962 427 T CA -0.091 62.006 62.100 -0.006 0.000 0.932 427 T CB 0.231 69.086 68.868 -0.021 0.000 1.188 427 T HN 0.504 nan 8.240 nan 0.000 0.500 428 Q N 0.711 120.549 119.800 0.063 0.000 2.279 428 Q HA 0.281 4.617 4.340 -0.007 0.000 0.261 428 Q C -0.066 175.963 176.000 0.048 0.000 0.796 428 Q CA 0.562 56.396 55.803 0.052 0.000 0.971 428 Q CB 1.193 29.952 28.738 0.034 0.000 1.179 428 Q HN 0.426 nan 8.270 nan 0.000 0.505 429 T N 4.020 118.604 114.554 0.050 0.000 2.799 429 T HA 0.404 4.750 4.350 -0.007 0.000 0.286 429 T C -2.576 172.125 174.700 0.001 0.000 0.973 429 T CA -1.278 60.834 62.100 0.020 0.000 1.035 429 T CB 1.529 70.403 68.868 0.010 0.000 0.932 429 T HN -0.111 nan 8.240 nan 0.000 0.469 430 P HA 0.060 nan 4.420 nan 0.000 0.265 430 P C 0.906 178.089 177.300 -0.196 0.000 1.193 430 P CA -0.449 62.580 63.100 -0.118 0.000 0.765 430 P CB 0.467 32.117 31.700 -0.083 0.000 0.823 431 L N 4.890 125.880 121.223 -0.388 0.000 2.043 431 L HA -0.191 4.144 4.340 -0.007 0.000 0.212 431 L C 1.869 178.581 176.870 -0.263 0.000 1.075 431 L CA 1.852 56.480 54.840 -0.354 0.000 0.752 431 L CB -1.424 40.386 42.059 -0.415 0.000 0.891 431 L HN 0.307 nan 8.230 nan 0.000 0.432 432 L N -0.384 120.732 121.223 -0.179 0.000 2.043 432 L HA -0.260 4.076 4.340 -0.007 0.000 0.212 432 L C 1.996 178.769 176.870 -0.161 0.000 1.075 432 L CA 2.152 56.911 54.840 -0.135 0.000 0.752 432 L CB -0.877 41.149 42.059 -0.055 0.000 0.891 432 L HN 0.336 nan 8.230 nan 0.000 0.432 433 D N -0.821 119.499 120.400 -0.132 0.000 2.117 433 D HA -0.169 4.467 4.640 -0.007 0.000 0.198 433 D C 2.351 178.570 176.300 -0.135 0.000 0.982 433 D CA 1.328 55.261 54.000 -0.112 0.000 0.828 433 D CB -0.235 40.519 40.800 -0.076 0.000 0.967 433 D HN 0.320 nan 8.370 nan 0.000 0.464 434 L N -0.038 121.096 121.223 -0.149 0.000 2.012 434 L HA -0.192 4.144 4.340 -0.007 0.000 0.210 434 L C 2.246 178.990 176.870 -0.210 0.000 1.073 434 L CA 0.881 55.636 54.840 -0.141 0.000 0.748 434 L CB -0.251 41.731 42.059 -0.128 0.000 0.891 434 L HN 0.120 nan 8.230 nan 0.000 0.431 435 M N -1.159 118.231 119.600 -0.349 0.000 2.254 435 M HA -0.111 4.365 4.480 -0.007 0.000 0.265 435 M C 2.481 178.548 176.300 -0.388 0.000 1.066 435 M CA 1.283 56.288 55.300 -0.492 0.000 1.123 435 M CB -1.208 30.787 32.600 -1.009 0.000 1.388 435 M HN 0.128 nan 8.290 nan 0.000 0.425 436 S N 1.016 116.551 115.700 -0.275 0.000 2.359 436 S HA -0.154 4.312 4.470 -0.007 0.000 0.224 436 S C 1.494 175.962 174.600 -0.220 0.000 1.035 436 S CA 1.436 59.510 58.200 -0.209 0.000 1.018 436 S CB -0.315 62.802 63.200 -0.137 0.000 0.876 436 S HN 0.421 nan 8.310 nan 0.000 0.448 437 D N 1.524 121.809 120.400 -0.192 0.000 2.178 437 D HA 0.064 4.700 4.640 -0.007 0.000 0.202 437 D C 2.109 178.276 176.300 -0.222 0.000 0.974 437 D CA 1.044 54.939 54.000 -0.175 0.000 0.841 437 D CB -0.473 40.253 40.800 -0.124 0.000 0.953 437 D HN 0.368 nan 8.370 nan 0.000 0.478 438 A N 0.658 123.329 122.820 -0.248 0.000 1.908 438 A HA -0.148 4.168 4.320 -0.007 0.000 0.218 438 A C 2.346 179.586 177.584 -0.572 0.000 1.181 438 A CA 0.987 52.855 52.037 -0.282 0.000 0.627 438 A CB -0.774 18.081 19.000 -0.242 0.000 0.818 438 A HN 0.223 nan 8.150 nan 0.000 0.445 439 L N -0.639 120.188 121.223 -0.660 0.000 2.017 439 L HA -0.169 4.167 4.340 -0.007 0.000 0.208 439 L C 2.542 179.205 176.870 -0.346 0.000 1.073 439 L CA 1.172 55.642 54.840 -0.616 0.000 0.745 439 L CB -0.741 41.020 42.059 -0.498 0.000 0.894 439 L HN 0.244 nan 8.230 nan 0.000 0.432 440 V N 0.242 120.003 119.914 -0.256 0.000 2.287 440 V HA -0.302 3.814 4.120 -0.007 0.000 0.248 440 V C 2.449 178.463 176.094 -0.134 0.000 1.053 440 V CA 1.776 63.979 62.300 -0.162 0.000 1.027 440 V CB -0.419 31.325 31.823 -0.133 0.000 0.646 440 V HN 0.334 nan 8.190 nan 0.000 0.447 441 L N -0.041 121.081 121.223 -0.168 0.000 2.046 441 L HA -0.184 4.152 4.340 -0.007 0.000 0.208 441 L C 2.724 179.611 176.870 0.028 0.000 1.077 441 L CA 1.641 56.421 54.840 -0.100 0.000 0.747 441 L CB -0.796 41.143 42.059 -0.200 0.000 0.896 441 L HN 0.370 nan 8.230 nan 0.000 0.432 442 A N 0.087 122.819 122.820 -0.147 0.000 1.902 442 A HA -0.267 4.049 4.320 -0.007 0.000 0.217 442 A C 2.297 179.992 177.584 0.186 0.000 1.181 442 A CA 2.059 54.063 52.037 -0.055 0.000 0.623 442 A CB -0.433 18.305 19.000 -0.437 0.000 0.818 442 A HN 0.251 nan 8.150 nan 0.000 0.443 443 K N -0.217 120.190 120.400 0.012 0.000 2.032 443 K HA -0.101 4.215 4.320 -0.007 0.000 0.209 443 K C 1.935 178.557 176.600 0.037 0.000 1.048 443 K CA 2.184 58.480 56.287 0.014 0.000 0.927 443 K CB -0.467 32.006 32.500 -0.045 0.000 0.712 443 K HN 0.494 nan 8.250 nan 0.000 0.441 444 M N 0.135 119.756 119.600 0.035 0.000 2.149 444 M HA -0.172 4.304 4.480 -0.007 0.000 0.261 444 M C 1.648 177.987 176.300 0.065 0.000 1.064 444 M CA 1.731 57.056 55.300 0.042 0.000 1.102 444 M CB -0.136 32.488 32.600 0.041 0.000 1.369 444 M HN 0.016 nan 8.290 nan 0.000 0.408 445 K N -0.230 120.249 120.400 0.131 0.000 2.487 445 K HA 0.139 4.455 4.320 -0.007 0.000 0.192 445 K C 0.937 177.481 176.600 -0.094 0.000 1.027 445 K CA 0.510 56.860 56.287 0.104 0.000 1.054 445 K CB 0.149 32.843 32.500 0.324 0.000 0.824 445 K HN 0.545 nan 8.250 nan 0.000 0.510 446 G N 1.044 109.811 108.800 -0.054 0.000 2.141 446 G HA2 -0.251 3.705 3.960 -0.007 0.000 0.231 446 G HA3 -0.251 3.705 3.960 -0.007 0.000 0.231 446 G C -0.090 174.699 174.900 -0.186 0.000 0.984 446 G CA -0.539 44.483 45.100 -0.130 0.000 0.660 446 G HN 0.157 nan 8.290 nan 0.000 0.525 447 F N 1.170 121.085 119.950 -0.058 0.000 2.506 447 F HA 0.344 4.868 4.527 -0.004 0.000 0.351 447 F C 1.517 177.228 175.800 -0.147 0.000 1.136 447 F CA 0.225 58.165 58.000 -0.100 0.000 1.298 447 F CB 0.656 39.591 39.000 -0.108 0.000 1.145 447 F HN -0.028 nan 8.300 nan 0.000 0.593 448 D N 0.762 121.154 120.400 -0.013 0.000 2.271 448 D HA 0.047 4.682 4.640 -0.007 0.000 0.206 448 D C -0.015 176.151 176.300 -0.223 0.000 0.967 448 D CA 0.917 54.825 54.000 -0.154 0.000 0.867 448 D CB 0.783 41.434 40.800 -0.248 0.000 0.960 448 D HN 0.191 nan 8.370 nan 0.000 0.509 449 V N 0.037 119.822 119.914 -0.214 0.000 3.048 449 V HA 0.418 4.534 4.120 -0.007 0.000 0.303 449 V C -2.058 173.902 176.094 -0.224 0.000 1.214 449 V CA -0.991 61.141 62.300 -0.279 0.000 0.984 449 V CB 2.771 34.298 31.823 -0.494 0.000 1.054 449 V HN -0.080 nan 8.190 nan 0.000 0.430 450 F N 6.049 125.786 119.950 -0.355 0.000 2.427 450 F HA 0.645 5.166 4.527 -0.011 0.000 0.348 450 F C -0.023 175.680 175.800 -0.161 0.000 1.125 450 F CA -0.404 57.379 58.000 -0.361 0.000 0.989 450 F CB 1.353 40.124 39.000 -0.382 0.000 1.165 450 F HN 0.552 nan 8.300 nan 0.000 0.442 451 N N 4.472 122.865 118.700 -0.511 0.000 2.443 451 N HA 0.759 5.495 4.740 -0.007 0.000 0.295 451 N C -1.242 174.273 175.510 0.008 0.000 1.076 451 N CA -0.485 52.453 53.050 -0.186 0.000 0.919 451 N CB 1.991 40.086 38.487 -0.653 0.000 1.176 451 N HN 0.689 nan 8.380 nan 0.000 0.487 452 A N 1.560 124.595 122.820 0.359 0.000 2.520 452 A HA 0.590 4.906 4.320 -0.007 0.000 0.298 452 A C -0.682 177.010 177.584 0.181 0.000 1.051 452 A CA -0.619 51.573 52.037 0.259 0.000 0.690 452 A CB 0.958 20.081 19.000 0.204 0.000 1.281 452 A HN 0.531 nan 8.150 nan 0.000 0.402 453 L N 0.759 121.995 121.223 0.022 0.000 2.468 453 L HA 0.308 4.643 4.340 -0.007 0.000 0.254 453 L C 0.862 177.610 176.870 -0.203 0.000 1.171 453 L CA -0.572 54.188 54.840 -0.133 0.000 0.809 453 L CB 0.751 42.670 42.059 -0.233 0.000 1.155 453 L HN 0.910 nan 8.230 nan 0.000 0.473 454 D N 0.266 120.558 120.400 -0.181 0.000 2.352 454 D HA 0.114 4.750 4.640 -0.007 0.000 0.236 454 D C 0.061 176.199 176.300 -0.271 0.000 1.148 454 D CA -0.265 53.555 54.000 -0.300 0.000 0.844 454 D CB -0.359 40.347 40.800 -0.157 0.000 0.933 454 D HN 0.152 nan 8.370 nan 0.000 0.507 455 L N -3.090 117.976 121.223 -0.262 0.000 2.488 455 L HA 0.485 4.821 4.340 -0.007 0.000 0.249 455 L C 1.365 178.050 176.870 -0.309 0.000 1.151 455 L CA -1.311 53.353 54.840 -0.293 0.000 0.806 455 L CB -0.486 41.365 42.059 -0.346 0.000 1.261 455 L HN -0.076 nan 8.230 nan 0.000 0.484 456 M N -1.600 117.741 119.600 -0.431 0.000 7.319 456 M HA -0.330 4.146 4.480 -0.007 0.000 0.312 456 M C 0.768 177.026 176.300 -0.071 0.000 0.480 456 M CA 2.195 57.188 55.300 -0.511 0.000 1.311 456 M CB -1.010 31.241 32.600 -0.582 0.000 0.421 456 M HN 0.852 nan 8.290 nan 0.000 0.892 457 E N 0.340 120.600 120.200 0.100 0.000 2.394 457 E HA 0.095 4.441 4.350 -0.007 0.000 0.191 457 E C 0.636 177.184 176.600 -0.087 0.000 1.044 457 E CA -0.182 56.276 56.400 0.098 0.000 0.939 457 E CB -0.074 29.789 29.700 0.272 0.000 1.089 457 E HN 0.358 nan 8.360 nan 0.000 0.456 458 N N 1.546 120.083 118.700 -0.272 0.000 2.223 458 N HA -0.134 4.601 4.740 -0.007 0.000 0.185 458 N C 1.244 176.042 175.510 -1.188 0.000 1.016 458 N CA 0.949 53.499 53.050 -0.832 0.000 0.863 458 N CB 0.040 38.131 38.487 -0.660 0.000 0.983 458 N HN 0.165 nan 8.380 nan 0.000 0.429 459 K N -0.100 119.884 120.400 -0.694 0.000 2.280 459 K HA -0.069 4.246 4.320 -0.007 0.000 0.202 459 K C 1.754 178.057 176.600 -0.495 0.000 1.047 459 K CA 1.399 57.311 56.287 -0.625 0.000 0.942 459 K CB -0.214 32.056 32.500 -0.382 0.000 0.739 459 K HN 0.427 nan 8.250 nan 0.000 0.457 460 T N -0.944 113.386 114.554 -0.374 0.000 3.007 460 T HA -0.120 4.226 4.350 -0.007 0.000 0.270 460 T C 1.471 176.097 174.700 -0.123 0.000 1.107 460 T CA 0.794 62.785 62.100 -0.181 0.000 1.118 460 T CB -0.266 68.569 68.868 -0.054 0.000 0.889 460 T HN 0.343 nan 8.240 nan 0.000 0.506 461 F N -1.027 118.795 119.950 -0.214 0.000 2.784 461 F HA 0.548 5.083 4.527 0.014 0.000 0.323 461 F C 1.416 177.084 175.800 -0.221 0.000 1.085 461 F CA -1.041 56.848 58.000 -0.184 0.000 1.196 461 F CB -0.332 38.574 39.000 -0.157 0.000 1.053 461 F HN -0.014 nan 8.300 nan 0.000 0.578 462 L N 0.762 121.552 121.223 -0.721 0.000 1.970 462 L HA -0.140 4.196 4.340 -0.007 0.000 0.212 462 L C 2.643 179.434 176.870 -0.131 0.000 1.071 462 L CA 1.756 56.166 54.840 -0.718 0.000 0.751 462 L CB -0.608 40.589 42.059 -1.437 0.000 0.889 462 L HN 0.128 nan 8.230 nan 0.000 0.432 463 E N 0.179 120.261 120.200 -0.196 0.000 2.072 463 E HA -0.215 4.130 4.350 -0.007 0.000 0.191 463 E C 2.205 178.869 176.600 0.106 0.000 0.985 463 E CA 1.106 57.532 56.400 0.043 0.000 0.801 463 E CB -0.072 29.636 29.700 0.012 0.000 0.750 463 E HN 0.298 nan 8.360 nan 0.000 0.452 464 K N 0.541 120.980 120.400 0.065 0.000 2.074 464 K HA -0.067 4.249 4.320 -0.007 0.000 0.209 464 K C 1.846 178.525 176.600 0.131 0.000 1.048 464 K CA 0.834 57.171 56.287 0.084 0.000 0.926 464 K CB -0.096 32.443 32.500 0.066 0.000 0.713 464 K HN 0.062 nan 8.250 nan 0.000 0.444 465 L N 0.332 121.695 121.223 0.233 0.000 2.653 465 L HA 0.140 4.476 4.340 -0.007 0.000 0.232 465 L C -0.281 176.740 176.870 0.251 0.000 1.169 465 L CA 0.035 55.026 54.840 0.252 0.000 0.951 465 L CB -0.123 42.151 42.059 0.359 0.000 1.181 465 L HN 0.187 nan 8.230 nan 0.000 0.460 466 K N -1.025 119.535 120.400 0.267 0.000 3.230 466 K HA -0.196 4.120 4.320 -0.007 0.000 0.285 466 K C -0.175 176.622 176.600 0.328 0.000 1.196 466 K CA 0.370 56.818 56.287 0.268 0.000 0.838 466 K CB -2.017 30.612 32.500 0.216 0.000 1.262 466 K HN 0.101 nan 8.250 nan 0.000 0.492 467 F N 0.999 121.110 119.950 0.269 0.000 2.459 467 F HA 0.284 4.811 4.527 -0.000 0.000 0.346 467 F C 1.640 177.734 175.800 0.489 0.000 1.128 467 F CA 0.512 58.730 58.000 0.363 0.000 1.268 467 F CB 0.889 40.117 39.000 0.381 0.000 1.161 467 F HN 0.092 nan 8.300 nan 0.000 0.583 468 G N 3.426 112.539 108.800 0.522 0.000 2.415 468 G HA2 0.505 4.460 3.960 -0.007 0.000 0.327 468 G HA3 0.505 4.460 3.960 -0.007 0.000 0.327 468 G C -1.063 173.793 174.900 -0.073 0.000 1.182 468 G CA -0.795 44.452 45.100 0.245 0.000 0.924 468 G HN 0.717 nan 8.290 nan 0.000 0.470 469 I N 1.821 121.942 120.570 -0.749 0.000 2.648 469 I HA 0.360 4.526 4.170 -0.007 0.000 0.284 469 I C 1.161 176.969 176.117 -0.515 0.000 1.153 469 I CA 0.131 60.652 61.300 -1.300 0.000 1.426 469 I CB 0.656 37.768 38.000 -1.479 0.000 1.381 469 I HN 0.498 nan 8.210 nan 0.000 0.571 470 G N 4.910 113.454 108.800 -0.428 0.000 2.535 470 G HA2 0.245 4.201 3.960 -0.007 0.000 0.303 470 G HA3 0.245 4.201 3.960 -0.007 0.000 0.303 470 G C -1.096 173.760 174.900 -0.073 0.000 1.237 470 G CA -0.552 44.499 45.100 -0.081 0.000 0.986 470 G HN 0.592 nan 8.290 nan 0.000 0.494 471 D N -0.544 119.863 120.400 0.010 0.000 2.255 471 D HA 0.522 5.157 4.640 -0.007 0.000 0.249 471 D C 0.807 177.134 176.300 0.044 0.000 1.078 471 D CA 1.363 55.363 54.000 0.001 0.000 0.896 471 D CB 1.166 41.962 40.800 -0.007 0.000 1.194 471 D HN 0.887 nan 8.370 nan 0.000 0.429 472 G N 1.911 110.731 108.800 0.032 0.000 2.733 472 G HA2 -0.182 3.774 3.960 -0.007 0.000 0.686 472 G HA3 -0.182 3.774 3.960 -0.007 0.000 0.686 472 G C -0.567 174.380 174.900 0.079 0.000 1.373 472 G CA -0.894 44.241 45.100 0.059 0.000 0.838 472 G HN 0.486 nan 8.290 nan 0.000 0.588 473 N N -0.986 117.760 118.700 0.076 0.000 2.477 473 N HA 0.623 5.358 4.740 -0.007 0.000 0.284 473 N C -0.629 174.936 175.510 0.092 0.000 1.182 473 N CA -0.551 52.541 53.050 0.069 0.000 0.949 473 N CB 2.013 40.525 38.487 0.042 0.000 1.204 473 N HN 0.609 nan 8.380 nan 0.000 0.526 474 L N 1.973 123.232 121.223 0.061 0.000 2.318 474 L HA 0.250 4.586 4.340 -0.007 0.000 0.277 474 L C -0.703 176.175 176.870 0.013 0.000 1.008 474 L CA -0.483 54.383 54.840 0.044 0.000 0.846 474 L CB 0.746 42.803 42.059 -0.003 0.000 1.220 474 L HN 0.273 nan 8.230 nan 0.000 0.423 475 Q N 4.179 123.948 119.800 -0.051 0.000 2.261 475 Q HA 0.256 4.592 4.340 -0.007 0.000 0.252 475 Q C -1.288 174.461 176.000 -0.418 0.000 0.915 475 Q CA -0.051 55.612 55.803 -0.233 0.000 0.915 475 Q CB 1.331 29.868 28.738 -0.335 0.000 1.204 475 Q HN 0.524 nan 8.270 nan 0.000 0.421 476 Y N 1.527 121.498 120.300 -0.550 0.000 2.330 476 Y HA 0.341 4.888 4.550 -0.004 0.000 0.336 476 Y C -0.641 174.820 175.900 -0.732 0.000 1.036 476 Y CA -0.464 57.355 58.100 -0.467 0.000 1.125 476 Y CB 1.131 39.429 38.460 -0.270 0.000 1.194 476 Y HN 0.458 nan 8.280 nan 0.000 0.469 477 Y N 2.686 122.771 120.300 -0.358 0.000 2.536 477 Y HA 0.626 5.174 4.550 -0.002 0.000 0.347 477 Y C -0.808 174.805 175.900 -0.479 0.000 1.000 477 Y CA -1.186 56.571 58.100 -0.571 0.000 1.051 477 Y CB 1.556 39.280 38.460 -1.228 0.000 1.259 477 Y HN 0.311 nan 8.280 nan 0.000 0.468 478 L N 2.210 123.421 121.223 -0.020 0.000 2.346 478 L HA 0.443 4.778 4.340 -0.007 0.000 0.274 478 L C -1.298 175.777 176.870 0.342 0.000 1.007 478 L CA -1.084 53.853 54.840 0.162 0.000 0.818 478 L CB 1.816 44.012 42.059 0.229 0.000 1.284 478 L HN 0.599 nan 8.230 nan 0.000 0.424 479 Y N 2.979 123.510 120.300 0.385 0.000 2.328 479 Y HA 0.209 4.754 4.550 -0.008 0.000 0.337 479 Y C 0.776 176.885 175.900 0.347 0.000 1.008 479 Y CA -0.260 58.088 58.100 0.412 0.000 1.129 479 Y CB 0.838 39.556 38.460 0.431 0.000 1.185 479 Y HN 0.762 nan 8.280 nan 0.000 0.476 480 N N 4.103 122.766 118.700 -0.062 0.000 2.735 480 N HA -0.244 4.492 4.740 -0.007 0.000 0.248 480 N C -1.853 173.848 175.510 0.319 0.000 1.083 480 N CA 1.148 54.233 53.050 0.059 0.000 0.703 480 N CB -1.035 37.550 38.487 0.163 0.000 1.005 480 N HN 0.750 nan 8.380 nan 0.000 0.550 481 W N 1.139 122.467 121.300 0.047 0.000 3.036 481 W HA 0.333 4.987 4.660 -0.009 0.000 0.337 481 W C -0.933 175.599 176.519 0.023 0.000 1.055 481 W CA -0.626 56.753 57.345 0.057 0.000 1.248 481 W CB 0.864 30.384 29.460 0.100 0.000 1.335 481 W HN -0.060 nan 8.180 nan 0.000 0.446 482 K N 4.846 125.033 120.400 -0.355 0.000 2.201 482 K HA 0.561 4.877 4.320 -0.007 0.000 0.278 482 K C -0.165 176.228 176.600 -0.344 0.000 1.027 482 K CA -0.123 55.998 56.287 -0.277 0.000 0.909 482 K CB 1.161 33.483 32.500 -0.296 0.000 1.062 482 K HN 0.458 nan 8.250 nan 0.000 0.465 483 C N 0.413 119.611 119.300 -0.169 0.000 3.312 483 C HA 0.510 4.966 4.460 -0.007 0.000 0.332 483 C C -3.088 171.777 174.990 -0.209 0.000 1.340 483 C CA -2.377 56.481 59.018 -0.267 0.000 1.265 483 C CB 0.899 28.729 27.740 0.149 0.000 1.563 483 C HN 0.532 nan 8.230 nan 0.000 0.471 484 P HA 0.258 nan 4.420 nan 0.000 0.269 484 P C 0.225 177.549 177.300 0.039 0.000 1.209 484 P CA 0.473 63.466 63.100 -0.178 0.000 0.776 484 P CB 0.637 32.179 31.700 -0.263 0.000 0.876 485 S N 3.009 118.727 115.700 0.030 0.000 2.589 485 S HA 0.485 4.951 4.470 -0.007 0.000 0.265 485 S C 0.230 174.896 174.600 0.110 0.000 1.342 485 S CA -0.468 57.769 58.200 0.061 0.000 1.005 485 S CB -0.026 63.177 63.200 0.005 0.000 0.909 485 S HN 0.524 nan 8.310 nan 0.000 0.555 486 M N 0.440 120.090 119.600 0.085 0.000 2.644 486 M HA 0.754 5.230 4.480 -0.007 0.000 0.304 486 M C 0.079 176.392 176.300 0.022 0.000 1.215 486 M CA -0.983 54.376 55.300 0.098 0.000 0.871 486 M CB 1.448 34.117 32.600 0.114 0.000 1.740 486 M HN 0.720 nan 8.290 nan 0.000 0.464 487 G N 0.351 109.169 108.800 0.031 0.000 2.594 487 G HA2 0.430 4.386 3.960 -0.007 0.000 0.243 487 G HA3 0.430 4.386 3.960 -0.007 0.000 0.243 487 G C 0.784 175.647 174.900 -0.062 0.000 1.229 487 G CA -0.128 44.965 45.100 -0.011 0.000 0.843 487 G HN 1.047 nan 8.290 nan 0.000 0.578 488 A N 0.671 123.438 122.820 -0.090 0.000 1.948 488 A HA -0.131 4.185 4.320 -0.007 0.000 0.220 488 A C 2.181 179.663 177.584 -0.171 0.000 1.177 488 A CA 2.076 54.022 52.037 -0.152 0.000 0.636 488 A CB -0.305 18.618 19.000 -0.128 0.000 0.815 488 A HN 0.779 nan 8.150 nan 0.000 0.449 489 E N -0.299 119.837 120.200 -0.108 0.000 2.338 489 E HA -0.168 4.178 4.350 -0.007 0.000 0.197 489 E C 0.923 177.515 176.600 -0.014 0.000 1.007 489 E CA 1.081 57.435 56.400 -0.076 0.000 0.849 489 E CB -0.205 29.474 29.700 -0.035 0.000 0.774 489 E HN 0.432 nan 8.360 nan 0.000 0.506 490 K N 0.816 121.196 120.400 -0.034 0.000 2.367 490 K HA 0.195 4.511 4.320 -0.007 0.000 0.194 490 K C 0.189 176.738 176.600 -0.086 0.000 1.027 490 K CA -0.052 56.239 56.287 0.008 0.000 1.075 490 K CB 0.897 33.428 32.500 0.051 0.000 0.845 490 K HN 0.004 nan 8.250 nan 0.000 0.529 491 V N 1.218 120.984 119.914 -0.246 0.000 2.455 491 V HA 0.235 4.351 4.120 -0.007 0.000 0.273 491 V C 1.087 176.876 176.094 -0.509 0.000 1.045 491 V CA -0.108 61.954 62.300 -0.397 0.000 0.976 491 V CB 1.055 32.501 31.823 -0.627 0.000 0.993 491 V HN 0.306 nan 8.190 nan 0.000 0.475 492 G N 4.867 113.432 108.800 -0.391 0.000 4.637 492 G HA2 0.473 4.429 3.960 -0.007 0.000 0.294 492 G HA3 0.473 4.429 3.960 -0.007 0.000 0.294 492 G C -0.766 174.103 174.900 -0.052 0.000 1.215 492 G CA -0.045 44.797 45.100 -0.430 0.000 0.943 492 G HN 0.520 nan 8.290 nan 0.000 0.572 493 L N 0.738 121.907 121.223 -0.090 0.000 2.409 493 L HA 0.770 5.106 4.340 -0.007 0.000 0.272 493 L C -1.270 175.650 176.870 0.085 0.000 0.980 493 L CA -0.883 54.019 54.840 0.104 0.000 0.826 493 L CB 2.384 44.527 42.059 0.141 0.000 1.268 493 L HN -0.114 nan 8.230 nan 0.000 0.407 494 V N 6.171 126.095 119.914 0.017 0.000 2.487 494 V HA 0.530 4.645 4.120 -0.007 0.000 0.298 494 V C -0.095 176.106 176.094 0.178 0.000 1.028 494 V CA -0.507 61.813 62.300 0.033 0.000 0.860 494 V CB 1.587 33.276 31.823 -0.223 0.000 0.991 494 V HN 0.657 nan 8.190 nan 0.000 0.427 495 L N 3.351 124.677 121.223 0.172 0.000 2.334 495 L HA 0.607 4.943 4.340 -0.007 0.000 0.270 495 L C 0.011 176.908 176.870 0.044 0.000 1.018 495 L CA -0.894 53.981 54.840 0.058 0.000 0.811 495 L CB 1.828 43.879 42.059 -0.013 0.000 1.271 495 L HN 0.530 nan 8.230 nan 0.000 0.443 496 Q N 0.000 119.730 119.800 -0.116 0.000 2.315 496 Q HA 0.000 4.336 4.340 -0.007 0.000 0.214 496 Q CA 0.000 55.707 55.803 -0.160 0.000 1.022 496 Q CB 0.000 28.735 28.738 -0.005 0.000 1.108 496 Q HN 0.000 nan 8.270 nan 0.000 0.481