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 1jfa_1_A DATA FIRST_RESID 1 DATA SEQUENCE MENFPTEYFL NTTVRLLEYI RYRDSNYTRE ERIENLHYAY NKAAHHFAQP DATA SEQUENCE RQQQLLKVDP KRLQASLQTI VGMVVYSWAK VSKECMADLS IHYTYTLVLD DATA SEQUENCE DSKDDPYPTM VNYFDDLQAG REQAHPWWAL VNEHFPNVLR HFGPFCSLNL DATA SEQUENCE IRSTLDFFEG CWIEQYNFGG FPGSHDYPQF LRRMNGLGHC VGASLWPKEQ DATA SEQUENCE FNERSLFLEI TSAIAQMENW MVWVNDLMSF YKEFDDERDQ ISLVKNYVVS DATA SEQUENCE DEISLHEALE KLTQDTLHSS KQMVAVFSDK DPQVMDTIEC FMHGYVTWHL DATA SEQUENCE CDRRYRLSEI YEKVKEEKTE DAQKFCKFYE QAANVGAVSP SEWAYPPVAQ DATA SEQUENCE LANV 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.404 176.300 0.173 0.000 1.140 1 M CA 0.000 55.417 55.300 0.195 0.000 0.988 1 M CB 0.000 32.766 32.600 0.276 0.000 1.302 2 E N -0.242 120.099 120.200 0.234 0.000 2.603 2 E HA 0.358 4.708 4.350 0.001 0.000 0.224 2 E C -0.849 175.992 176.600 0.402 0.000 0.896 2 E CA 0.297 56.824 56.400 0.213 0.000 1.224 2 E CB 0.715 30.477 29.700 0.103 0.000 1.206 2 E HN 0.483 nan 8.360 nan 0.000 0.576 3 N N 0.615 119.535 118.700 0.367 0.000 2.400 3 N HA 0.157 4.898 4.740 0.001 0.000 0.288 3 N C -1.304 174.297 175.510 0.150 0.000 1.024 3 N CA -0.494 52.711 53.050 0.259 0.000 0.894 3 N CB 0.648 39.219 38.487 0.140 0.000 1.173 3 N HN 0.001 nan 8.380 nan 0.000 0.487 4 F N 4.343 124.132 119.950 -0.268 0.000 2.543 4 F HA 0.227 4.754 4.527 0.001 0.000 0.375 4 F C -1.517 174.145 175.800 -0.230 0.000 1.075 4 F CA -1.592 56.004 58.000 -0.674 0.000 1.225 4 F CB 0.666 39.312 39.000 -0.591 0.000 1.099 4 F HN 0.371 nan 8.300 nan 0.000 0.561 5 P HA 0.043 nan 4.420 nan 0.000 0.238 5 P C 0.621 177.693 177.300 -0.381 0.000 1.729 5 P CA 0.392 63.278 63.100 -0.355 0.000 1.055 5 P CB -0.210 31.415 31.700 -0.126 0.000 1.980 6 T N -0.339 114.113 114.554 -0.169 0.000 2.684 6 T HA -0.199 4.151 4.350 0.001 0.000 0.267 6 T C 1.477 176.199 174.700 0.036 0.000 1.036 6 T CA 1.437 63.548 62.100 0.019 0.000 1.148 6 T CB -0.292 68.622 68.868 0.077 0.000 0.863 6 T HN 0.424 nan 8.240 nan 0.000 0.436 7 E N 0.346 120.566 120.200 0.032 0.000 2.012 7 E HA -0.169 4.181 4.350 0.001 0.000 0.197 7 E C 1.952 178.613 176.600 0.102 0.000 1.007 7 E CA 1.345 57.774 56.400 0.048 0.000 0.816 7 E CB -0.445 29.280 29.700 0.041 0.000 0.762 7 E HN 0.612 nan 8.360 nan 0.000 0.451 8 Y N 0.233 120.508 120.300 -0.042 0.000 2.114 8 Y HA -0.352 4.199 4.550 0.001 0.000 0.282 8 Y C 2.297 178.158 175.900 -0.066 0.000 1.165 8 Y CA 1.087 59.159 58.100 -0.046 0.000 1.148 8 Y CB -0.129 38.318 38.460 -0.023 0.000 0.972 8 Y HN 0.061 nan 8.280 nan 0.000 0.504 9 F N 0.621 120.455 119.950 -0.195 0.000 2.102 9 F HA -0.264 4.264 4.527 0.001 0.000 0.298 9 F C 1.956 177.640 175.800 -0.193 0.000 1.105 9 F CA 1.623 59.464 58.000 -0.266 0.000 1.239 9 F CB -0.670 38.212 39.000 -0.197 0.000 0.991 9 F HN -0.017 nan 8.300 nan 0.000 0.474 10 L N 0.045 121.160 121.223 -0.180 0.000 2.012 10 L HA -0.277 4.063 4.340 0.001 0.000 0.210 10 L C 2.304 179.071 176.870 -0.172 0.000 1.073 10 L CA 1.842 56.503 54.840 -0.299 0.000 0.748 10 L CB -1.003 40.946 42.059 -0.185 0.000 0.891 10 L HN 0.243 nan 8.230 nan 0.000 0.431 11 N N -0.169 118.493 118.700 -0.062 0.000 2.007 11 N HA -0.244 4.496 4.740 0.001 0.000 0.197 11 N C 1.851 177.340 175.510 -0.035 0.000 1.050 11 N CA 2.738 55.793 53.050 0.009 0.000 0.856 11 N CB -0.329 38.206 38.487 0.081 0.000 1.050 11 N HN 0.412 nan 8.380 nan 0.000 0.423 12 T N -3.247 111.236 114.554 -0.118 0.000 2.699 12 T HA -0.178 4.172 4.350 0.001 0.000 0.268 12 T C 1.955 176.520 174.700 -0.225 0.000 1.036 12 T CA 2.148 64.137 62.100 -0.184 0.000 1.147 12 T CB -1.391 67.282 68.868 -0.324 0.000 0.862 12 T HN 0.205 nan 8.240 nan 0.000 0.446 13 T N 1.711 116.048 114.554 -0.362 0.000 2.684 13 T HA -0.073 4.277 4.350 0.001 0.000 0.267 13 T C 2.141 176.772 174.700 -0.115 0.000 1.036 13 T CA 1.416 63.323 62.100 -0.322 0.000 1.148 13 T CB -0.713 67.897 68.868 -0.431 0.000 0.863 13 T HN 0.285 nan 8.240 nan 0.000 0.436 14 V N 1.550 121.479 119.914 0.024 0.000 2.307 14 V HA -0.177 3.944 4.120 0.001 0.000 0.245 14 V C 2.633 178.833 176.094 0.176 0.000 1.045 14 V CA 1.623 64.040 62.300 0.195 0.000 1.024 14 V CB -0.569 31.422 31.823 0.280 0.000 0.651 14 V HN 0.410 nan 8.190 nan 0.000 0.449 15 R N -0.425 120.170 120.500 0.159 0.000 2.091 15 R HA -0.193 4.147 4.340 0.001 0.000 0.238 15 R C 2.252 178.758 176.300 0.344 0.000 1.136 15 R CA 1.711 57.994 56.100 0.306 0.000 0.959 15 R CB -0.733 29.721 30.300 0.256 0.000 0.856 15 R HN 0.384 nan 8.270 nan 0.000 0.437 16 L N 1.385 122.651 121.223 0.071 0.000 1.970 16 L HA -0.179 4.161 4.340 0.001 0.000 0.212 16 L C 2.067 178.996 176.870 0.098 0.000 1.071 16 L CA 1.759 56.621 54.840 0.037 0.000 0.751 16 L CB -0.521 41.480 42.059 -0.097 0.000 0.889 16 L HN 0.147 nan 8.230 nan 0.000 0.432 17 L N -0.830 120.321 121.223 -0.120 0.000 2.131 17 L HA -0.203 4.138 4.340 0.001 0.000 0.210 17 L C 2.508 179.378 176.870 0.001 0.000 1.092 17 L CA 1.401 56.048 54.840 -0.321 0.000 0.759 17 L CB -0.663 40.637 42.059 -1.264 0.000 0.903 17 L HN 0.451 nan 8.230 nan 0.000 0.435 18 E N -0.636 119.669 120.200 0.175 0.000 2.028 18 E HA -0.195 4.156 4.350 0.001 0.000 0.190 18 E C 2.148 178.891 176.600 0.239 0.000 0.984 18 E CA 1.069 57.627 56.400 0.264 0.000 0.800 18 E CB -0.186 29.659 29.700 0.242 0.000 0.758 18 E HN 0.381 nan 8.360 nan 0.000 0.448 19 Y N 1.170 121.554 120.300 0.140 0.000 2.241 19 Y HA -0.189 4.362 4.550 0.001 0.000 0.286 19 Y C 2.288 178.290 175.900 0.169 0.000 1.166 19 Y CA 1.367 59.557 58.100 0.149 0.000 1.203 19 Y CB -0.438 38.116 38.460 0.158 0.000 0.977 19 Y HN 0.191 nan 8.280 nan 0.000 0.529 20 I N -2.470 118.317 120.570 0.361 0.000 3.793 20 I HA 0.190 4.361 4.170 0.001 0.000 0.315 20 I C 0.264 176.609 176.117 0.380 0.000 1.275 20 I CA 0.147 61.637 61.300 0.316 0.000 1.214 20 I CB -0.125 38.087 38.000 0.353 0.000 1.018 20 I HN -0.006 nan 8.210 nan 0.000 0.439 21 R N 0.104 120.792 120.500 0.312 0.000 3.322 21 R HA -0.234 4.107 4.340 0.001 0.000 0.266 21 R C -0.642 175.775 176.300 0.195 0.000 1.072 21 R CA 0.196 56.457 56.100 0.269 0.000 0.715 21 R CB -2.837 27.609 30.300 0.243 0.000 1.199 21 R HN 0.516 nan 8.270 nan 0.000 0.421 22 Y N 2.741 123.004 120.300 -0.061 0.000 2.729 22 Y HA -0.011 4.540 4.550 0.001 0.000 0.331 22 Y C 0.980 176.777 175.900 -0.171 0.000 1.208 22 Y CA 0.777 58.624 58.100 -0.420 0.000 1.521 22 Y CB 0.297 38.560 38.460 -0.329 0.000 1.233 22 Y HN 0.299 nan 8.280 nan 0.000 0.539 23 R N 2.620 122.681 120.500 -0.731 0.000 2.712 23 R HA 0.431 4.771 4.340 0.001 0.000 0.272 23 R C -1.594 174.467 176.300 -0.400 0.000 1.032 23 R CA -1.141 54.737 56.100 -0.371 0.000 0.874 23 R CB 0.746 30.969 30.300 -0.128 0.000 1.256 23 R HN 0.448 nan 8.270 nan 0.000 0.468 24 D N 0.999 121.265 120.400 -0.223 0.000 2.378 24 D HA 0.262 4.903 4.640 0.001 0.000 0.238 24 D C -0.110 176.140 176.300 -0.084 0.000 1.180 24 D CA 0.711 54.618 54.000 -0.156 0.000 0.895 24 D CB 0.818 41.562 40.800 -0.093 0.000 1.192 24 D HN 0.636 nan 8.370 nan 0.000 0.438 25 S N 0.139 115.812 115.700 -0.045 0.000 2.740 25 S HA 0.375 4.845 4.470 0.001 0.000 0.300 25 S C 0.214 174.830 174.600 0.027 0.000 1.147 25 S CA -0.974 57.231 58.200 0.008 0.000 0.871 25 S CB 1.112 64.338 63.200 0.042 0.000 1.173 25 S HN 0.337 nan 8.310 nan 0.000 0.510 26 N N -0.134 118.591 118.700 0.042 0.000 2.449 26 N HA 0.063 4.803 4.740 0.001 0.000 0.191 26 N C -0.949 174.631 175.510 0.116 0.000 1.161 26 N CA 0.286 53.366 53.050 0.051 0.000 0.863 26 N CB -0.270 38.236 38.487 0.031 0.000 0.980 26 N HN 0.579 nan 8.380 nan 0.000 0.458 27 Y N 2.939 123.211 120.300 -0.047 0.000 2.585 27 Y HA 0.067 4.617 4.550 0.001 0.000 0.354 27 Y C 0.812 176.668 175.900 -0.075 0.000 1.024 27 Y CA -1.202 56.862 58.100 -0.060 0.000 1.321 27 Y CB -0.488 37.925 38.460 -0.079 0.000 1.151 27 Y HN -0.082 nan 8.280 nan 0.000 0.525 28 T N 1.906 116.456 114.554 -0.006 0.000 2.849 28 T HA 0.319 4.670 4.350 0.001 0.000 0.284 28 T C 1.407 175.980 174.700 -0.212 0.000 1.004 28 T CA -0.698 61.346 62.100 -0.092 0.000 1.021 28 T CB 1.315 70.163 68.868 -0.034 0.000 1.013 28 T HN 0.723 nan 8.240 nan 0.000 0.527 29 R N 0.114 120.521 120.500 -0.154 0.000 2.096 29 R HA -0.103 4.238 4.340 0.001 0.000 0.235 29 R C 2.222 178.453 176.300 -0.116 0.000 1.127 29 R CA 1.606 57.614 56.100 -0.153 0.000 0.968 29 R CB -0.252 30.001 30.300 -0.077 0.000 0.861 29 R HN 0.732 nan 8.270 nan 0.000 0.440 30 E N 0.321 120.480 120.200 -0.068 0.000 2.110 30 E HA -0.186 4.164 4.350 0.001 0.000 0.193 30 E C 1.707 178.286 176.600 -0.034 0.000 0.988 30 E CA 1.392 57.775 56.400 -0.027 0.000 0.804 30 E CB -0.007 29.689 29.700 -0.005 0.000 0.745 30 E HN 0.421 nan 8.360 nan 0.000 0.458 31 E N 0.070 120.227 120.200 -0.072 0.000 2.107 31 E HA -0.058 4.292 4.350 0.001 0.000 0.191 31 E C 2.136 178.655 176.600 -0.136 0.000 0.982 31 E CA 0.482 56.856 56.400 -0.042 0.000 0.809 31 E CB -0.030 29.700 29.700 0.049 0.000 0.756 31 E HN 0.131 nan 8.360 nan 0.000 0.459 32 R N 0.559 120.833 120.500 -0.376 0.000 2.081 32 R HA -0.086 4.255 4.340 0.001 0.000 0.235 32 R C 2.397 178.620 176.300 -0.127 0.000 1.131 32 R CA 1.078 56.944 56.100 -0.389 0.000 0.960 32 R CB -0.297 29.700 30.300 -0.505 0.000 0.856 32 R HN 0.210 nan 8.270 nan 0.000 0.436 33 I N 0.788 121.316 120.570 -0.070 0.000 2.286 33 I HA -0.245 3.926 4.170 0.001 0.000 0.248 33 I C 2.087 178.272 176.117 0.112 0.000 1.115 33 I CA 1.348 62.667 61.300 0.032 0.000 1.392 33 I CB -0.253 37.796 38.000 0.082 0.000 1.065 33 I HN 0.250 nan 8.210 nan 0.000 0.418 34 E N 0.794 121.050 120.200 0.092 0.000 2.051 34 E HA -0.203 4.148 4.350 0.001 0.000 0.192 34 E C 1.925 178.639 176.600 0.190 0.000 0.991 34 E CA 1.212 57.702 56.400 0.149 0.000 0.799 34 E CB -0.086 29.673 29.700 0.099 0.000 0.748 34 E HN 0.475 nan 8.360 nan 0.000 0.449 35 N N 0.883 119.662 118.700 0.132 0.000 2.106 35 N HA -0.127 4.614 4.740 0.001 0.000 0.188 35 N C 2.065 177.664 175.510 0.148 0.000 1.029 35 N CA 0.792 53.935 53.050 0.156 0.000 0.848 35 N CB -0.417 38.173 38.487 0.172 0.000 1.007 35 N HN 0.110 nan 8.380 nan 0.000 0.423 36 L N 0.249 121.483 121.223 0.019 0.000 1.990 36 L HA -0.259 4.082 4.340 0.001 0.000 0.213 36 L C 2.467 179.464 176.870 0.211 0.000 1.072 36 L CA 1.669 56.406 54.840 -0.172 0.000 0.755 36 L CB -0.611 40.988 42.059 -0.766 0.000 0.889 36 L HN 0.283 nan 8.230 nan 0.000 0.432 37 H N -1.378 117.844 119.070 0.253 0.000 2.353 37 H HA -0.259 4.298 4.556 0.001 0.000 0.300 37 H C 2.079 177.563 175.328 0.261 0.000 1.090 37 H CA 1.956 58.185 56.048 0.302 0.000 1.327 37 H CB -0.240 29.648 29.762 0.210 0.000 1.383 37 H HN 0.326 nan 8.280 nan 0.000 0.508 38 Y N 0.390 120.721 120.300 0.050 0.000 2.114 38 Y HA -0.191 4.359 4.550 0.001 0.000 0.284 38 Y C 2.644 178.527 175.900 -0.027 0.000 1.143 38 Y CA 1.952 60.038 58.100 -0.025 0.000 1.135 38 Y CB -0.866 37.620 38.460 0.043 0.000 0.980 38 Y HN 0.329 nan 8.280 nan 0.000 0.499 39 A N -0.370 122.550 122.820 0.167 0.000 1.851 39 A HA -0.284 4.036 4.320 0.001 0.000 0.216 39 A C 2.172 179.766 177.584 0.017 0.000 1.195 39 A CA 1.871 53.958 52.037 0.084 0.000 0.622 39 A CB -1.785 17.282 19.000 0.112 0.000 0.831 39 A HN 0.718 nan 8.150 nan 0.000 0.444 40 Y N 1.267 121.596 120.300 0.048 0.000 2.081 40 Y HA -0.332 4.218 4.550 0.001 0.000 0.280 40 Y C 2.293 178.162 175.900 -0.052 0.000 1.163 40 Y CA 2.497 60.652 58.100 0.093 0.000 1.135 40 Y CB -0.584 38.050 38.460 0.290 0.000 0.970 40 Y HN 0.473 nan 8.280 nan 0.000 0.498 41 N N 0.288 118.889 118.700 -0.164 0.000 2.104 41 N HA -0.248 4.492 4.740 0.001 0.000 0.190 41 N C 1.963 177.363 175.510 -0.183 0.000 1.024 41 N CA 1.973 54.882 53.050 -0.234 0.000 0.853 41 N CB -0.370 37.860 38.487 -0.428 0.000 1.008 41 N HN 0.445 nan 8.380 nan 0.000 0.424 42 K N -0.488 119.725 120.400 -0.311 0.000 2.062 42 K HA 0.007 4.328 4.320 0.001 0.000 0.205 42 K C 1.893 178.392 176.600 -0.169 0.000 1.051 42 K CA 1.028 57.158 56.287 -0.262 0.000 0.941 42 K CB -0.230 32.071 32.500 -0.332 0.000 0.719 42 K HN 0.255 nan 8.250 nan 0.000 0.440 43 A N 1.251 123.947 122.820 -0.205 0.000 1.877 43 A HA -0.115 4.206 4.320 0.001 0.000 0.216 43 A C 2.331 179.844 177.584 -0.117 0.000 1.186 43 A CA 1.904 53.835 52.037 -0.177 0.000 0.620 43 A CB -0.822 18.133 19.000 -0.075 0.000 0.822 43 A HN 0.460 nan 8.150 nan 0.000 0.443 44 A N -0.856 121.778 122.820 -0.309 0.000 1.908 44 A HA -0.202 4.118 4.320 0.001 0.000 0.218 44 A C 1.957 179.437 177.584 -0.174 0.000 1.181 44 A CA 2.057 53.901 52.037 -0.323 0.000 0.627 44 A CB -0.918 17.665 19.000 -0.695 0.000 0.818 44 A HN 0.673 nan 8.150 nan 0.000 0.445 45 H N -1.994 116.972 119.070 -0.173 0.000 2.423 45 H HA -0.109 4.448 4.556 0.001 0.000 0.297 45 H C 2.028 177.283 175.328 -0.122 0.000 1.075 45 H CA 1.592 57.570 56.048 -0.116 0.000 1.342 45 H CB -0.183 29.514 29.762 -0.109 0.000 1.395 45 H HN 0.726 nan 8.280 nan 0.000 0.530 46 H N -0.194 118.782 119.070 -0.158 0.000 2.299 46 H HA -0.125 4.431 4.556 0.001 0.000 0.302 46 H C 1.252 176.362 175.328 -0.364 0.000 1.078 46 H CA 1.445 57.299 56.048 -0.323 0.000 1.323 46 H CB -0.258 29.160 29.762 -0.573 0.000 1.381 46 H HN 0.307 nan 8.280 nan 0.000 0.498 47 F N 0.773 120.619 119.950 -0.173 0.000 2.546 47 F HA 0.058 4.586 4.527 0.001 0.000 0.298 47 F C 2.601 178.290 175.800 -0.184 0.000 1.120 47 F CA 0.779 58.650 58.000 -0.215 0.000 1.456 47 F CB -0.302 38.594 39.000 -0.172 0.000 1.088 47 F HN 0.240 nan 8.300 nan 0.000 0.572 48 A N -0.839 121.957 122.820 -0.040 0.000 2.218 48 A HA 0.052 4.372 4.320 0.001 0.000 0.209 48 A C 1.042 178.581 177.584 -0.075 0.000 1.168 48 A CA -0.193 51.809 52.037 -0.060 0.000 0.804 48 A CB -0.469 18.465 19.000 -0.111 0.000 0.834 48 A HN 0.301 nan 8.150 nan 0.000 0.482 49 Q N 0.614 120.342 119.800 -0.120 0.000 2.392 49 Q HA 0.120 4.460 4.340 0.001 0.000 0.262 49 Q C -1.516 174.440 176.000 -0.073 0.000 1.003 49 Q CA -1.690 54.050 55.803 -0.104 0.000 0.888 49 Q CB 0.556 29.200 28.738 -0.158 0.000 1.260 49 Q HN 0.206 nan 8.270 nan 0.000 0.435 50 P HA -0.282 nan 4.420 nan 0.000 0.215 50 P C 1.028 178.315 177.300 -0.020 0.000 1.157 50 P CA 1.523 64.607 63.100 -0.026 0.000 0.874 50 P CB 0.110 31.799 31.700 -0.018 0.000 0.790 51 R N -0.001 120.482 120.500 -0.029 0.000 2.083 51 R HA -0.171 4.170 4.340 0.001 0.000 0.237 51 R C 2.553 178.850 176.300 -0.005 0.000 1.137 51 R CA 1.701 57.792 56.100 -0.014 0.000 0.951 51 R CB -0.466 29.823 30.300 -0.019 0.000 0.851 51 R HN 0.114 nan 8.270 nan 0.000 0.434 52 Q N 0.212 119.986 119.800 -0.042 0.000 2.084 52 Q HA -0.181 4.159 4.340 0.001 0.000 0.202 52 Q C 2.084 178.116 176.000 0.054 0.000 0.978 52 Q CA 1.252 57.052 55.803 -0.004 0.000 0.844 52 Q CB -0.268 28.387 28.738 -0.139 0.000 0.898 52 Q HN 0.486 nan 8.270 nan 0.000 0.426 53 Q N 0.674 120.486 119.800 0.020 0.000 2.170 53 Q HA -0.116 4.224 4.340 0.001 0.000 0.203 53 Q C 2.020 178.040 176.000 0.033 0.000 0.976 53 Q CA 1.155 56.974 55.803 0.028 0.000 0.858 53 Q CB 0.008 28.749 28.738 0.005 0.000 0.907 53 Q HN 0.556 nan 8.270 nan 0.000 0.433 54 Q N -0.186 119.631 119.800 0.029 0.000 2.033 54 Q HA 0.005 4.346 4.340 0.001 0.000 0.196 54 Q C 2.173 178.202 176.000 0.049 0.000 0.970 54 Q CA 0.791 56.613 55.803 0.031 0.000 0.828 54 Q CB 0.130 28.882 28.738 0.022 0.000 0.895 54 Q HN 0.316 nan 8.270 nan 0.000 0.440 55 L N 0.097 121.360 121.223 0.066 0.000 2.341 55 L HA 0.039 4.379 4.340 0.001 0.000 0.214 55 L C 0.673 177.622 176.870 0.131 0.000 1.115 55 L CA -0.077 54.817 54.840 0.091 0.000 0.820 55 L CB 0.032 42.148 42.059 0.095 0.000 0.944 55 L HN 0.158 nan 8.230 nan 0.000 0.452 56 L N 2.038 123.348 121.223 0.145 0.000 2.328 56 L HA 0.192 4.532 4.340 0.001 0.000 0.280 56 L C 0.119 177.060 176.870 0.119 0.000 1.111 56 L CA -0.044 54.907 54.840 0.186 0.000 0.909 56 L CB -0.087 42.112 42.059 0.234 0.000 1.277 56 L HN -0.119 nan 8.230 nan 0.000 0.433 57 K N 4.206 124.670 120.400 0.107 0.000 2.237 57 K HA 0.366 4.686 4.320 0.001 0.000 0.283 57 K C -0.994 175.635 176.600 0.048 0.000 1.080 57 K CA 0.044 56.367 56.287 0.060 0.000 0.965 57 K CB 0.337 32.864 32.500 0.044 0.000 1.098 57 K HN 0.328 nan 8.250 nan 0.000 0.434 58 V N 0.983 120.913 119.914 0.026 0.000 2.932 58 V HA 0.083 4.204 4.120 0.001 0.000 0.307 58 V C -0.398 175.688 176.094 -0.013 0.000 1.147 58 V CA -1.452 60.850 62.300 0.003 0.000 0.951 58 V CB 2.356 34.171 31.823 -0.014 0.000 1.031 58 V HN 0.566 nan 8.190 nan 0.000 0.426 59 D N 4.190 124.578 120.400 -0.020 0.000 2.458 59 D HA 0.226 4.867 4.640 0.001 0.000 0.243 59 D C -1.547 174.734 176.300 -0.032 0.000 1.146 59 D CA -0.889 53.097 54.000 -0.023 0.000 0.877 59 D CB 1.784 42.569 40.800 -0.025 0.000 1.176 59 D HN 0.238 nan 8.370 nan 0.000 0.461 60 P HA -0.218 nan 4.420 nan 0.000 0.216 60 P C 0.860 178.138 177.300 -0.037 0.000 1.157 60 P CA 1.665 64.745 63.100 -0.033 0.000 0.880 60 P CB 0.145 31.831 31.700 -0.023 0.000 0.791 61 K N -0.662 119.719 120.400 -0.032 0.000 2.147 61 K HA -0.110 4.210 4.320 0.001 0.000 0.205 61 K C 2.212 178.789 176.600 -0.038 0.000 1.049 61 K CA 1.202 57.470 56.287 -0.032 0.000 0.936 61 K CB -0.267 32.215 32.500 -0.029 0.000 0.722 61 K HN 0.170 nan 8.250 nan 0.000 0.446 62 R N 0.472 120.947 120.500 -0.041 0.000 2.090 62 R HA -0.057 4.284 4.340 0.001 0.000 0.228 62 R C 2.336 178.598 176.300 -0.063 0.000 1.110 62 R CA 0.556 56.630 56.100 -0.044 0.000 0.973 62 R CB -0.315 29.962 30.300 -0.038 0.000 0.869 62 R HN 0.068 nan 8.270 nan 0.000 0.440 63 L N 1.445 122.617 121.223 -0.085 0.000 2.017 63 L HA -0.208 4.133 4.340 0.001 0.000 0.208 63 L C 2.356 179.145 176.870 -0.134 0.000 1.073 63 L CA 1.880 56.628 54.840 -0.154 0.000 0.745 63 L CB -0.606 41.348 42.059 -0.176 0.000 0.894 63 L HN 0.041 nan 8.230 nan 0.000 0.432 64 Q N -0.206 119.551 119.800 -0.072 0.000 2.061 64 Q HA -0.166 4.174 4.340 0.001 0.000 0.204 64 Q C 2.139 178.138 176.000 -0.002 0.000 0.984 64 Q CA 2.403 58.194 55.803 -0.020 0.000 0.846 64 Q CB -0.525 28.206 28.738 -0.012 0.000 0.902 64 Q HN 0.615 nan 8.270 nan 0.000 0.421 65 A N -0.914 121.895 122.820 -0.019 0.000 1.930 65 A HA -0.098 4.223 4.320 0.001 0.000 0.217 65 A C 2.307 179.903 177.584 0.020 0.000 1.175 65 A CA 1.597 53.633 52.037 -0.003 0.000 0.627 65 A CB -0.605 18.383 19.000 -0.019 0.000 0.815 65 A HN 0.397 nan 8.150 nan 0.000 0.443 66 S N -0.511 115.182 115.700 -0.012 0.000 2.368 66 S HA -0.106 4.365 4.470 0.001 0.000 0.224 66 S C 1.857 176.466 174.600 0.015 0.000 1.029 66 S CA 1.313 59.512 58.200 -0.002 0.000 0.988 66 S CB -0.372 62.798 63.200 -0.050 0.000 0.838 66 S HN 0.489 nan 8.310 nan 0.000 0.462 67 L N 2.044 123.250 121.223 -0.027 0.000 2.046 67 L HA -0.113 4.227 4.340 0.001 0.000 0.208 67 L C 2.176 179.167 176.870 0.203 0.000 1.077 67 L CA 1.811 56.666 54.840 0.024 0.000 0.747 67 L CB -0.830 41.218 42.059 -0.019 0.000 0.896 67 L HN 0.280 nan 8.230 nan 0.000 0.432 68 Q N -1.462 118.482 119.800 0.239 0.000 2.124 68 Q HA -0.170 4.171 4.340 0.001 0.000 0.202 68 Q C 1.982 178.215 176.000 0.389 0.000 0.977 68 Q CA 2.027 58.059 55.803 0.382 0.000 0.850 68 Q CB -0.208 28.630 28.738 0.168 0.000 0.901 68 Q HN 0.537 nan 8.270 nan 0.000 0.429 69 T N 1.026 115.741 114.554 0.268 0.000 2.777 69 T HA -0.071 4.279 4.350 0.001 0.000 0.266 69 T C 1.766 176.651 174.700 0.308 0.000 1.040 69 T CA 0.670 62.980 62.100 0.349 0.000 1.141 69 T CB 0.034 69.081 68.868 0.299 0.000 0.868 69 T HN 0.131 nan 8.240 nan 0.000 0.444 70 I N 1.037 121.703 120.570 0.159 0.000 2.202 70 I HA -0.068 4.103 4.170 0.001 0.000 0.242 70 I C 2.550 178.637 176.117 -0.051 0.000 1.091 70 I CA 0.919 62.229 61.300 0.016 0.000 1.368 70 I CB -1.330 36.697 38.000 0.044 0.000 1.058 70 I HN 0.101 nan 8.210 nan 0.000 0.410 71 V N 1.364 121.314 119.914 0.059 0.000 2.332 71 V HA -0.231 3.889 4.120 0.001 0.000 0.248 71 V C 2.657 178.657 176.094 -0.157 0.000 1.055 71 V CA 2.103 64.415 62.300 0.021 0.000 1.038 71 V CB -1.398 30.556 31.823 0.219 0.000 0.651 71 V HN 0.522 nan 8.190 nan 0.000 0.450 72 G N -1.093 107.597 108.800 -0.184 0.000 2.421 72 G HA2 -0.326 3.634 3.960 0.001 0.000 0.216 72 G HA3 -0.326 3.634 3.960 0.001 0.000 0.216 72 G C 1.634 176.195 174.900 -0.566 0.000 1.171 72 G CA 1.102 45.942 45.100 -0.434 0.000 0.775 72 G HN 0.444 nan 8.290 nan 0.000 0.543 73 M N 0.358 119.463 119.600 -0.826 0.000 2.080 73 M HA -0.103 4.377 4.480 0.001 0.000 0.260 73 M C 2.501 178.615 176.300 -0.309 0.000 1.068 73 M CA 1.581 56.105 55.300 -1.293 0.000 1.109 73 M CB -0.160 31.470 32.600 -1.617 0.000 1.342 73 M HN 0.112 nan 8.290 nan 0.000 0.405 74 V N -0.188 119.616 119.914 -0.184 0.000 2.270 74 V HA -0.227 3.893 4.120 0.001 0.000 0.245 74 V C 2.385 178.617 176.094 0.231 0.000 1.043 74 V CA 1.654 63.954 62.300 -0.000 0.000 1.014 74 V CB -0.643 31.029 31.823 -0.252 0.000 0.645 74 V HN 0.412 nan 8.190 nan 0.000 0.447 75 V N -1.029 118.961 119.914 0.126 0.000 2.392 75 V HA -0.262 3.858 4.120 0.001 0.000 0.249 75 V C 2.258 178.672 176.094 0.533 0.000 1.059 75 V CA 1.973 64.436 62.300 0.272 0.000 1.051 75 V CB -0.756 31.164 31.823 0.162 0.000 0.658 75 V HN 0.537 nan 8.190 nan 0.000 0.455 76 Y N -0.066 120.341 120.300 0.178 0.000 2.475 76 Y HA 0.029 4.580 4.550 0.001 0.000 0.289 76 Y C 2.618 178.644 175.900 0.211 0.000 1.121 76 Y CA 0.702 58.945 58.100 0.239 0.000 1.257 76 Y CB -0.352 38.212 38.460 0.173 0.000 1.026 76 Y HN 0.243 nan 8.280 nan 0.000 0.555 77 S N -2.738 113.187 115.700 0.375 0.000 2.527 77 S HA 0.010 4.481 4.470 0.001 0.000 0.227 77 S C 0.821 175.529 174.600 0.180 0.000 1.059 77 S CA -0.207 58.091 58.200 0.164 0.000 0.919 77 S CB 0.067 63.245 63.200 -0.036 0.000 0.805 77 S HN 0.426 nan 8.310 nan 0.000 0.500 78 W N 2.498 123.867 121.300 0.116 0.000 2.960 78 W HA 0.459 5.120 4.660 0.001 0.000 0.442 78 W C 1.523 178.023 176.519 -0.032 0.000 0.774 78 W CA -0.508 56.860 57.345 0.038 0.000 2.207 78 W CB -0.402 29.076 29.460 0.031 0.000 1.159 78 W HN 0.340 nan 8.180 nan 0.000 0.845 79 A N 0.853 123.710 122.820 0.060 0.000 1.997 79 A HA -0.249 4.072 4.320 0.001 0.000 0.221 79 A C 2.061 179.501 177.584 -0.239 0.000 1.172 79 A CA 1.529 53.420 52.037 -0.243 0.000 0.645 79 A CB -0.103 18.601 19.000 -0.492 0.000 0.813 79 A HN 0.077 nan 8.150 nan 0.000 0.454 80 K N -0.337 119.998 120.400 -0.109 0.000 2.444 80 K HA 0.127 4.448 4.320 0.001 0.000 0.193 80 K C 0.765 177.366 176.600 0.002 0.000 1.024 80 K CA 0.637 56.886 56.287 -0.063 0.000 1.077 80 K CB -0.587 31.906 32.500 -0.013 0.000 0.833 80 K HN 0.567 nan 8.250 nan 0.000 0.517 81 V N -0.530 119.410 119.914 0.043 0.000 2.997 81 V HA 0.353 4.474 4.120 0.001 0.000 0.311 81 V C 0.676 176.761 176.094 -0.014 0.000 1.066 81 V CA -1.107 61.214 62.300 0.036 0.000 1.039 81 V CB 1.420 33.285 31.823 0.070 0.000 1.081 81 V HN 0.229 nan 8.190 nan 0.000 0.467 82 S N 1.920 117.589 115.700 -0.052 0.000 2.580 82 S HA 0.173 4.643 4.470 0.001 0.000 0.266 82 S C 0.857 175.413 174.600 -0.073 0.000 1.354 82 S CA 0.286 58.447 58.200 -0.066 0.000 1.008 82 S CB 0.271 63.436 63.200 -0.057 0.000 0.898 82 S HN 0.841 nan 8.310 nan 0.000 0.555 83 K N 0.673 121.002 120.400 -0.118 0.000 2.032 83 K HA -0.127 4.194 4.320 0.001 0.000 0.209 83 K C 2.249 178.875 176.600 0.043 0.000 1.048 83 K CA 1.606 57.804 56.287 -0.147 0.000 0.927 83 K CB -0.239 31.878 32.500 -0.638 0.000 0.712 83 K HN 0.621 nan 8.250 nan 0.000 0.441 84 E N 0.563 120.796 120.200 0.056 0.000 2.058 84 E HA -0.236 4.114 4.350 0.001 0.000 0.194 84 E C 2.177 178.786 176.600 0.015 0.000 0.997 84 E CA 0.950 57.467 56.400 0.195 0.000 0.801 84 E CB -0.577 29.249 29.700 0.210 0.000 0.746 84 E HN 0.320 nan 8.360 nan 0.000 0.450 85 C N 0.648 119.788 119.300 -0.265 0.000 2.429 85 C HA -0.114 4.347 4.460 0.001 0.000 0.277 85 C C 2.801 177.625 174.990 -0.278 0.000 1.262 85 C CA 0.790 59.406 59.018 -0.669 0.000 1.733 85 C CB -0.971 26.358 27.740 -0.684 0.000 2.010 85 C HN 0.405 nan 8.230 nan 0.000 0.483 86 M N 0.842 120.369 119.600 -0.120 0.000 2.117 86 M HA -0.100 4.381 4.480 0.001 0.000 0.262 86 M C 2.529 178.805 176.300 -0.040 0.000 1.065 86 M CA 2.013 57.273 55.300 -0.066 0.000 1.114 86 M CB -0.624 31.998 32.600 0.038 0.000 1.361 86 M HN 0.537 nan 8.290 nan 0.000 0.408 87 A N 0.884 123.724 122.820 0.034 0.000 1.845 87 A HA -0.193 4.128 4.320 0.001 0.000 0.215 87 A C 1.770 179.340 177.584 -0.023 0.000 1.195 87 A CA 2.066 54.115 52.037 0.021 0.000 0.616 87 A CB -0.848 18.183 19.000 0.052 0.000 0.832 87 A HN 0.409 nan 8.150 nan 0.000 0.443 88 D N 0.122 120.527 120.400 0.008 0.000 2.149 88 D HA -0.126 4.515 4.640 0.001 0.000 0.198 88 D C 1.927 178.236 176.300 0.016 0.000 0.990 88 D CA 1.068 55.101 54.000 0.055 0.000 0.839 88 D CB -0.404 40.483 40.800 0.145 0.000 0.948 88 D HN 0.447 nan 8.370 nan 0.000 0.460 89 L N 0.585 121.762 121.223 -0.076 0.000 2.141 89 L HA -0.106 4.234 4.340 0.001 0.000 0.209 89 L C 2.464 179.287 176.870 -0.079 0.000 1.094 89 L CA 0.626 55.374 54.840 -0.154 0.000 0.763 89 L CB -0.193 41.692 42.059 -0.291 0.000 0.908 89 L HN -0.067 nan 8.230 nan 0.000 0.437 90 S N 0.011 115.676 115.700 -0.058 0.000 2.383 90 S HA -0.082 4.389 4.470 0.001 0.000 0.227 90 S C 1.937 176.539 174.600 0.003 0.000 1.026 90 S CA 1.017 59.211 58.200 -0.009 0.000 0.981 90 S CB -0.113 63.082 63.200 -0.009 0.000 0.818 90 S HN 0.286 nan 8.310 nan 0.000 0.472 91 I N 0.478 121.003 120.570 -0.075 0.000 2.202 91 I HA -0.204 3.967 4.170 0.001 0.000 0.242 91 I C 2.440 178.476 176.117 -0.134 0.000 1.091 91 I CA 1.564 62.728 61.300 -0.227 0.000 1.368 91 I CB -0.454 37.140 38.000 -0.677 0.000 1.058 91 I HN 0.311 nan 8.210 nan 0.000 0.410 92 H N 0.481 119.456 119.070 -0.158 0.000 2.290 92 H HA -0.228 4.328 4.556 0.001 0.000 0.298 92 H C 1.896 177.108 175.328 -0.193 0.000 1.087 92 H CA 2.107 58.043 56.048 -0.187 0.000 1.291 92 H CB -0.209 29.297 29.762 -0.427 0.000 1.369 92 H HN 0.255 nan 8.280 nan 0.000 0.492 93 Y N -0.641 119.642 120.300 -0.028 0.000 2.571 93 Y HA -0.065 4.486 4.550 0.001 0.000 0.294 93 Y C 2.596 178.448 175.900 -0.079 0.000 1.141 93 Y CA 1.237 59.276 58.100 -0.102 0.000 1.308 93 Y CB -0.360 38.030 38.460 -0.117 0.000 1.002 93 Y HN 0.245 nan 8.280 nan 0.000 0.551 94 T N -1.341 113.245 114.554 0.054 0.000 2.937 94 T HA -0.124 4.226 4.350 0.001 0.000 0.260 94 T C 1.399 176.095 174.700 -0.007 0.000 1.051 94 T CA 0.956 63.039 62.100 -0.028 0.000 1.141 94 T CB -0.380 68.411 68.868 -0.129 0.000 0.879 94 T HN 0.197 nan 8.240 nan 0.000 0.459 95 Y N 2.355 122.674 120.300 0.032 0.000 2.128 95 Y HA -0.195 4.356 4.550 0.001 0.000 0.284 95 Y C 3.092 179.188 175.900 0.328 0.000 1.154 95 Y CA 1.508 59.658 58.100 0.083 0.000 1.149 95 Y CB -1.269 37.036 38.460 -0.258 0.000 0.976 95 Y HN 0.341 nan 8.280 nan 0.000 0.505 96 T N -1.638 113.094 114.554 0.297 0.000 2.746 96 T HA -0.221 4.129 4.350 0.001 0.000 0.267 96 T C 1.951 176.770 174.700 0.198 0.000 1.039 96 T CA 1.350 63.564 62.100 0.190 0.000 1.142 96 T CB -0.908 67.682 68.868 -0.463 0.000 0.866 96 T HN 0.207 nan 8.240 nan 0.000 0.444 97 L N 1.275 122.577 121.223 0.131 0.000 2.083 97 L HA 0.098 4.439 4.340 0.001 0.000 0.209 97 L C 2.585 179.538 176.870 0.138 0.000 1.083 97 L CA 1.232 56.156 54.840 0.139 0.000 0.752 97 L CB -0.791 41.325 42.059 0.095 0.000 0.899 97 L HN 0.178 nan 8.230 nan 0.000 0.433 98 V N -0.523 119.477 119.914 0.143 0.000 2.515 98 V HA -0.233 3.887 4.120 0.001 0.000 0.250 98 V C 2.450 178.607 176.094 0.106 0.000 1.058 98 V CA 1.416 63.786 62.300 0.116 0.000 1.064 98 V CB -0.580 31.318 31.823 0.125 0.000 0.675 98 V HN 0.479 nan 8.190 nan 0.000 0.461 99 L N 0.414 121.699 121.223 0.102 0.000 2.353 99 L HA -0.159 4.181 4.340 0.001 0.000 0.220 99 L C 1.966 178.718 176.870 -0.198 0.000 1.133 99 L CA 1.919 56.616 54.840 -0.238 0.000 0.798 99 L CB -0.780 40.806 42.059 -0.788 0.000 0.922 99 L HN 0.377 nan 8.230 nan 0.000 0.445 100 D N -1.134 119.235 120.400 -0.052 0.000 2.363 100 D HA -0.144 4.497 4.640 0.001 0.000 0.220 100 D C 0.724 176.991 176.300 -0.055 0.000 0.994 100 D CA 0.458 54.421 54.000 -0.061 0.000 0.890 100 D CB 0.255 41.074 40.800 0.032 0.000 0.906 100 D HN 0.401 nan 8.370 nan 0.000 0.530 101 D N -0.372 120.004 120.400 -0.040 0.000 2.349 101 D HA 0.002 4.642 4.640 0.001 0.000 0.215 101 D C 0.253 176.524 176.300 -0.048 0.000 1.016 101 D CA 0.232 54.212 54.000 -0.033 0.000 0.870 101 D CB 0.332 41.124 40.800 -0.013 0.000 0.917 101 D HN -0.069 nan 8.370 nan 0.000 0.524 102 S N 0.163 115.816 115.700 -0.077 0.000 2.499 102 S HA 0.189 4.660 4.470 0.001 0.000 0.279 102 S C 0.880 175.418 174.600 -0.104 0.000 1.219 102 S CA -0.520 57.631 58.200 -0.082 0.000 1.062 102 S CB 1.381 64.528 63.200 -0.088 0.000 0.978 102 S HN 0.023 nan 8.310 nan 0.000 0.489 103 K N 2.919 123.267 120.400 -0.087 0.000 2.354 103 K HA 0.124 4.445 4.320 0.001 0.000 0.194 103 K C -0.604 175.933 176.600 -0.106 0.000 1.045 103 K CA -0.090 56.141 56.287 -0.094 0.000 1.026 103 K CB 0.095 32.550 32.500 -0.075 0.000 0.866 103 K HN 0.550 nan 8.250 nan 0.000 0.530 104 D N 2.796 123.137 120.400 -0.099 0.000 2.472 104 D HA -0.077 4.563 4.640 0.001 0.000 0.248 104 D C -0.447 175.770 176.300 -0.139 0.000 1.174 104 D CA 0.487 54.424 54.000 -0.105 0.000 0.883 104 D CB 0.802 41.542 40.800 -0.099 0.000 1.149 104 D HN 0.189 nan 8.370 nan 0.000 0.488 105 D N 3.048 123.371 120.400 -0.128 0.000 2.451 105 D HA -0.004 4.637 4.640 0.001 0.000 0.254 105 D C -1.681 174.490 176.300 -0.214 0.000 1.204 105 D CA -1.248 52.662 54.000 -0.150 0.000 0.896 105 D CB 1.004 41.771 40.800 -0.055 0.000 1.136 105 D HN 0.080 nan 8.370 nan 0.000 0.499 106 P HA -0.110 nan 4.420 nan 0.000 0.221 106 P C 0.961 177.985 177.300 -0.459 0.000 1.150 106 P CA 0.534 63.321 63.100 -0.520 0.000 0.800 106 P CB -0.069 30.954 31.700 -1.128 0.000 0.787 107 Y N 2.975 122.936 120.300 -0.566 0.000 1.997 107 Y HA -0.240 4.310 4.550 0.001 0.000 0.265 107 Y C -0.724 175.198 175.900 0.036 0.000 1.193 107 Y CA 2.751 60.806 58.100 -0.074 0.000 1.106 107 Y CB -2.119 36.452 38.460 0.185 0.000 0.940 107 Y HN 0.085 nan 8.280 nan 0.000 0.494 108 P HA -0.141 nan 4.420 nan 0.000 0.219 108 P C 1.162 178.530 177.300 0.112 0.000 1.146 108 P CA 2.536 65.783 63.100 0.245 0.000 0.808 108 P CB -0.488 31.325 31.700 0.188 0.000 0.779 109 T N -5.564 109.042 114.554 0.087 0.000 3.107 109 T HA 0.183 4.533 4.350 0.001 0.000 0.249 109 T C 1.472 176.290 174.700 0.196 0.000 1.096 109 T CA 0.179 62.358 62.100 0.133 0.000 1.012 109 T CB -0.398 68.548 68.868 0.130 0.000 0.977 109 T HN -0.113 nan 8.240 nan 0.000 0.527 110 M N 0.618 120.295 119.600 0.129 0.000 2.333 110 M HA 0.338 4.818 4.480 0.001 0.000 0.257 110 M C 1.851 178.236 176.300 0.142 0.000 1.078 110 M CA -0.060 55.350 55.300 0.183 0.000 1.005 110 M CB -0.043 32.673 32.600 0.195 0.000 1.444 110 M HN 0.148 nan 8.290 nan 0.000 0.496 111 V N 1.810 121.749 119.914 0.042 0.000 2.392 111 V HA -0.241 3.879 4.120 0.001 0.000 0.249 111 V C 1.390 177.542 176.094 0.096 0.000 1.059 111 V CA 1.524 63.836 62.300 0.020 0.000 1.051 111 V CB -0.483 31.357 31.823 0.028 0.000 0.658 111 V HN 0.515 nan 8.190 nan 0.000 0.455 112 N N -1.652 117.119 118.700 0.119 0.000 2.275 112 N HA 0.089 4.829 4.740 0.001 0.000 0.236 112 N C 1.067 176.646 175.510 0.115 0.000 1.154 112 N CA -0.115 53.001 53.050 0.109 0.000 0.866 112 N CB 0.345 38.873 38.487 0.070 0.000 1.093 112 N HN 0.566 nan 8.380 nan 0.000 0.515 113 Y N 1.147 121.480 120.300 0.055 0.000 2.053 113 Y HA -0.297 4.253 4.550 0.001 0.000 0.277 113 Y C 2.035 177.926 175.900 -0.016 0.000 1.159 113 Y CA 1.778 59.881 58.100 0.005 0.000 1.125 113 Y CB -0.514 37.959 38.460 0.023 0.000 0.969 113 Y HN 0.060 nan 8.280 nan 0.000 0.492 114 F N 1.095 120.966 119.950 -0.132 0.000 2.102 114 F HA -0.206 4.322 4.527 0.001 0.000 0.298 114 F C 2.161 177.835 175.800 -0.209 0.000 1.105 114 F CA 2.192 60.054 58.000 -0.230 0.000 1.239 114 F CB -0.462 38.522 39.000 -0.026 0.000 0.991 114 F HN 0.108 nan 8.300 nan 0.000 0.474 115 D N 0.132 120.546 120.400 0.024 0.000 2.178 115 D HA -0.169 4.472 4.640 0.001 0.000 0.201 115 D C 1.763 177.950 176.300 -0.190 0.000 0.980 115 D CA 1.384 55.356 54.000 -0.047 0.000 0.842 115 D CB -0.425 40.407 40.800 0.054 0.000 0.948 115 D HN 0.373 nan 8.370 nan 0.000 0.472 116 D N 0.264 120.539 120.400 -0.208 0.000 2.149 116 D HA -0.083 4.557 4.640 0.001 0.000 0.201 116 D C 2.198 178.301 176.300 -0.328 0.000 0.972 116 D CA 0.146 54.020 54.000 -0.211 0.000 0.835 116 D CB -0.170 40.538 40.800 -0.153 0.000 0.966 116 D HN 0.127 nan 8.370 nan 0.000 0.476 117 L N 0.999 121.902 121.223 -0.534 0.000 1.994 117 L HA -0.210 4.130 4.340 0.001 0.000 0.208 117 L C 2.336 178.891 176.870 -0.525 0.000 1.071 117 L CA 1.789 56.263 54.840 -0.610 0.000 0.745 117 L CB -0.661 40.855 42.059 -0.906 0.000 0.892 117 L HN -0.117 nan 8.230 nan 0.000 0.431 118 Q N -0.383 119.015 119.800 -0.670 0.000 2.124 118 Q HA -0.133 4.207 4.340 0.001 0.000 0.202 118 Q C 1.934 177.770 176.000 -0.275 0.000 0.977 118 Q CA 2.036 57.533 55.803 -0.509 0.000 0.850 118 Q CB -0.353 28.046 28.738 -0.565 0.000 0.901 118 Q HN 0.587 nan 8.270 nan 0.000 0.429 119 A N -1.036 121.644 122.820 -0.233 0.000 2.123 119 A HA 0.373 4.693 4.320 0.001 0.000 0.214 119 A C 1.542 179.047 177.584 -0.132 0.000 1.152 119 A CA 0.787 52.737 52.037 -0.144 0.000 0.728 119 A CB -0.539 18.396 19.000 -0.108 0.000 0.814 119 A HN 0.743 nan 8.150 nan 0.000 0.464 120 G N -0.690 108.011 108.800 -0.166 0.000 2.137 120 G HA2 -0.235 3.725 3.960 0.001 0.000 0.237 120 G HA3 -0.235 3.725 3.960 0.001 0.000 0.237 120 G C 0.141 174.979 174.900 -0.103 0.000 1.002 120 G CA 0.227 45.248 45.100 -0.133 0.000 0.702 120 G HN 0.617 nan 8.290 nan 0.000 0.515 121 R N 0.128 120.563 120.500 -0.109 0.000 2.457 121 R HA 0.446 4.787 4.340 0.001 0.000 0.284 121 R C 0.478 176.736 176.300 -0.070 0.000 1.024 121 R CA -0.702 55.354 56.100 -0.073 0.000 1.025 121 R CB 1.134 31.397 30.300 -0.062 0.000 1.063 121 R HN 0.449 nan 8.270 nan 0.000 0.493 122 E N 2.206 122.386 120.200 -0.034 0.000 2.414 122 E HA -0.099 4.252 4.350 0.001 0.000 0.263 122 E C -0.382 176.223 176.600 0.007 0.000 1.000 122 E CA -0.161 56.233 56.400 -0.009 0.000 0.914 122 E CB 0.708 30.417 29.700 0.014 0.000 0.948 122 E HN 0.191 nan 8.360 nan 0.000 0.444 123 Q N 2.181 122.000 119.800 0.031 0.000 2.361 123 Q HA 0.007 4.347 4.340 0.001 0.000 0.276 123 Q C 0.564 176.655 176.000 0.152 0.000 1.022 123 Q CA 0.568 56.424 55.803 0.088 0.000 0.898 123 Q CB 1.444 30.281 28.738 0.165 0.000 1.246 123 Q HN 0.737 nan 8.270 nan 0.000 0.410 124 A N 3.206 126.125 122.820 0.164 0.000 1.930 124 A HA -0.127 4.194 4.320 0.001 0.000 0.217 124 A C 0.861 178.565 177.584 0.199 0.000 1.175 124 A CA 0.839 52.966 52.037 0.150 0.000 0.627 124 A CB -0.271 18.805 19.000 0.126 0.000 0.815 124 A HN 0.717 nan 8.150 nan 0.000 0.443 125 H N 1.301 120.511 119.070 0.235 0.000 2.899 125 H HA 0.135 4.691 4.556 0.001 0.000 0.303 125 H C -1.574 173.916 175.328 0.270 0.000 1.042 125 H CA -1.773 54.438 56.048 0.272 0.000 1.479 125 H CB 1.211 31.216 29.762 0.404 0.000 1.493 125 H HN 0.148 nan 8.280 nan 0.000 0.534 126 P HA -0.189 nan 4.420 nan 0.000 0.218 126 P C 1.671 179.196 177.300 0.374 0.000 1.148 126 P CA 1.059 64.334 63.100 0.291 0.000 0.822 126 P CB -0.043 31.758 31.700 0.169 0.000 0.784 127 W N -0.135 121.394 121.300 0.381 0.000 2.355 127 W HA -0.100 4.560 4.660 0.001 0.000 0.309 127 W C 2.348 178.823 176.519 -0.073 0.000 1.206 127 W CA 1.349 58.737 57.345 0.071 0.000 1.284 127 W CB -1.135 28.288 29.460 -0.063 0.000 1.145 127 W HN -0.105 nan 8.180 nan 0.000 0.502 128 W N -0.044 121.404 121.300 0.247 0.000 2.363 128 W HA -0.160 4.501 4.660 0.001 0.000 0.296 128 W C 2.598 179.073 176.519 -0.072 0.000 1.212 128 W CA 1.526 58.879 57.345 0.013 0.000 1.260 128 W CB -0.734 28.763 29.460 0.061 0.000 1.131 128 W HN -0.054 nan 8.180 nan 0.000 0.530 129 A N 0.131 123.102 122.820 0.250 0.000 1.883 129 A HA -0.196 4.124 4.320 0.001 0.000 0.217 129 A C 1.900 179.490 177.584 0.010 0.000 1.186 129 A CA 1.534 53.645 52.037 0.124 0.000 0.624 129 A CB -0.974 18.099 19.000 0.121 0.000 0.822 129 A HN 0.287 nan 8.150 nan 0.000 0.444 130 L N -0.824 120.339 121.223 -0.100 0.000 2.023 130 L HA -0.119 4.221 4.340 0.001 0.000 0.205 130 L C 2.562 179.169 176.870 -0.440 0.000 1.073 130 L CA 1.042 55.751 54.840 -0.219 0.000 0.745 130 L CB -0.699 41.210 42.059 -0.250 0.000 0.900 130 L HN 0.232 nan 8.230 nan 0.000 0.435 131 V N 0.377 119.789 119.914 -0.836 0.000 2.332 131 V HA -0.289 3.832 4.120 0.001 0.000 0.248 131 V C 2.182 178.137 176.094 -0.231 0.000 1.055 131 V CA 1.923 63.694 62.300 -0.881 0.000 1.038 131 V CB -0.693 30.314 31.823 -1.360 0.000 0.651 131 V HN 0.479 nan 8.190 nan 0.000 0.450 132 N N -0.266 118.456 118.700 0.035 0.000 2.331 132 N HA -0.137 4.603 4.740 0.001 0.000 0.180 132 N C 1.887 177.480 175.510 0.137 0.000 1.019 132 N CA 1.230 54.411 53.050 0.218 0.000 0.881 132 N CB -0.199 38.400 38.487 0.187 0.000 0.972 132 N HN 0.696 nan 8.380 nan 0.000 0.435 133 E N -0.233 120.008 120.200 0.068 0.000 2.107 133 E HA -0.193 4.158 4.350 0.001 0.000 0.191 133 E C 1.690 178.352 176.600 0.102 0.000 0.982 133 E CA 0.793 57.234 56.400 0.068 0.000 0.809 133 E CB -0.048 29.685 29.700 0.056 0.000 0.756 133 E HN 0.454 nan 8.360 nan 0.000 0.459 134 H N -0.805 118.274 119.070 0.016 0.000 2.497 134 H HA -0.059 4.498 4.556 0.001 0.000 0.282 134 H C 1.667 177.035 175.328 0.067 0.000 1.003 134 H CA 0.524 56.590 56.048 0.030 0.000 1.307 134 H CB -0.038 29.744 29.762 0.033 0.000 1.437 134 H HN 0.178 nan 8.280 nan 0.000 0.544 135 F N 1.947 121.841 119.950 -0.093 0.000 2.082 135 F HA -0.171 4.357 4.527 0.001 0.000 0.298 135 F C -0.767 174.905 175.800 -0.214 0.000 1.091 135 F CA 1.438 59.358 58.000 -0.134 0.000 1.230 135 F CB -1.499 37.475 39.000 -0.043 0.000 0.983 135 F HN 0.302 nan 8.300 nan 0.000 0.485 136 P HA -0.188 nan 4.420 nan 0.000 0.218 136 P C 1.044 178.277 177.300 -0.111 0.000 1.146 136 P CA 1.923 64.995 63.100 -0.048 0.000 0.813 136 P CB -0.237 31.429 31.700 -0.056 0.000 0.778 137 N N -1.182 117.379 118.700 -0.233 0.000 2.381 137 N HA -0.071 4.670 4.740 0.001 0.000 0.182 137 N C 1.254 176.705 175.510 -0.098 0.000 1.025 137 N CA 0.551 53.456 53.050 -0.241 0.000 0.888 137 N CB -0.066 38.186 38.487 -0.392 0.000 0.965 137 N HN 0.047 nan 8.380 nan 0.000 0.438 138 V N 1.148 121.042 119.914 -0.033 0.000 2.426 138 V HA -0.052 4.068 4.120 0.001 0.000 0.242 138 V C 2.088 178.382 176.094 0.333 0.000 1.036 138 V CA 0.837 63.255 62.300 0.196 0.000 1.044 138 V CB -0.300 31.566 31.823 0.072 0.000 0.688 138 V HN 0.234 nan 8.190 nan 0.000 0.462 139 L N 1.071 122.409 121.223 0.191 0.000 2.275 139 L HA -0.135 4.206 4.340 0.001 0.000 0.215 139 L C 2.743 179.681 176.870 0.114 0.000 1.119 139 L CA 1.472 56.419 54.840 0.177 0.000 0.790 139 L CB -0.745 41.300 42.059 -0.022 0.000 0.919 139 L HN 0.459 nan 8.230 nan 0.000 0.443 140 R N -0.776 119.688 120.500 -0.059 0.000 2.241 140 R HA -0.151 4.190 4.340 0.001 0.000 0.224 140 R C 1.537 177.678 176.300 -0.266 0.000 1.101 140 R CA 1.167 57.157 56.100 -0.184 0.000 0.995 140 R CB -0.638 29.489 30.300 -0.289 0.000 0.870 140 R HN 0.462 nan 8.270 nan 0.000 0.463 141 H N -0.485 118.492 119.070 -0.155 0.000 2.551 141 H HA 0.178 4.734 4.556 0.001 0.000 0.266 141 H C -0.271 174.600 175.328 -0.761 0.000 0.977 141 H CA 0.451 56.194 56.048 -0.508 0.000 1.163 141 H CB 0.085 29.357 29.762 -0.816 0.000 1.381 141 H HN 0.121 nan 8.280 nan 0.000 0.581 142 F N -0.756 119.266 119.950 0.120 0.000 2.620 142 F HA 0.517 5.044 4.527 0.001 0.000 0.320 142 F C 1.105 176.954 175.800 0.082 0.000 1.069 142 F CA -1.195 56.874 58.000 0.117 0.000 0.953 142 F CB 0.816 39.879 39.000 0.105 0.000 1.322 142 F HN -0.136 nan 8.300 nan 0.000 0.479 143 G N 0.642 109.637 108.800 0.324 0.000 2.616 143 G HA2 0.352 4.312 3.960 0.001 0.000 0.268 143 G HA3 0.352 4.312 3.960 0.001 0.000 0.268 143 G C -1.797 173.221 174.900 0.196 0.000 1.213 143 G CA -1.144 44.089 45.100 0.221 0.000 0.926 143 G HN 0.426 nan 8.290 nan 0.000 0.523 144 P HA -0.203 nan 4.420 nan 0.000 0.215 144 P C 1.607 179.002 177.300 0.158 0.000 1.153 144 P CA 1.068 64.244 63.100 0.127 0.000 0.853 144 P CB 0.063 31.834 31.700 0.118 0.000 0.788 145 F N 0.909 120.910 119.950 0.084 0.000 2.084 145 F HA -0.164 4.363 4.527 0.001 0.000 0.296 145 F C 2.383 178.194 175.800 0.018 0.000 1.111 145 F CA 1.399 59.444 58.000 0.074 0.000 1.224 145 F CB -1.154 37.919 39.000 0.122 0.000 0.991 145 F HN -0.048 nan 8.300 nan 0.000 0.471 146 C N -0.091 119.212 119.300 0.005 0.000 2.413 146 C HA -0.160 4.301 4.460 0.001 0.000 0.277 146 C C 3.037 177.889 174.990 -0.230 0.000 1.265 146 C CA 1.482 60.409 59.018 -0.152 0.000 1.752 146 C CB -1.441 26.345 27.740 0.076 0.000 1.998 146 C HN 0.579 nan 8.230 nan 0.000 0.489 147 S N 0.893 116.530 115.700 -0.104 0.000 2.359 147 S HA -0.194 4.277 4.470 0.001 0.000 0.224 147 S C 1.732 176.210 174.600 -0.204 0.000 1.035 147 S CA 1.550 59.663 58.200 -0.144 0.000 1.018 147 S CB -0.572 62.589 63.200 -0.064 0.000 0.876 147 S HN 0.558 nan 8.310 nan 0.000 0.448 148 L N 2.934 124.050 121.223 -0.177 0.000 2.043 148 L HA -0.136 4.205 4.340 0.001 0.000 0.212 148 L C 1.755 178.520 176.870 -0.176 0.000 1.075 148 L CA 1.749 56.491 54.840 -0.163 0.000 0.752 148 L CB -0.931 41.053 42.059 -0.124 0.000 0.891 148 L HN 0.248 nan 8.230 nan 0.000 0.432 149 N N -0.623 117.909 118.700 -0.279 0.000 2.120 149 N HA -0.181 4.559 4.740 0.001 0.000 0.188 149 N C 1.809 177.281 175.510 -0.063 0.000 1.024 149 N CA 1.675 54.606 53.050 -0.198 0.000 0.852 149 N CB -0.182 38.108 38.487 -0.328 0.000 1.003 149 N HN 0.292 nan 8.380 nan 0.000 0.424 150 L N 1.498 122.653 121.223 -0.114 0.000 2.046 150 L HA -0.072 4.268 4.340 0.001 0.000 0.208 150 L C 2.260 179.220 176.870 0.149 0.000 1.077 150 L CA 1.071 55.907 54.840 -0.008 0.000 0.747 150 L CB -0.505 41.486 42.059 -0.113 0.000 0.896 150 L HN 0.141 nan 8.230 nan 0.000 0.432 151 I N -1.144 119.411 120.570 -0.025 0.000 2.226 151 I HA -0.312 3.859 4.170 0.001 0.000 0.245 151 I C 2.629 178.854 176.117 0.179 0.000 1.100 151 I CA 1.176 62.484 61.300 0.013 0.000 1.374 151 I CB -0.343 37.540 38.000 -0.195 0.000 1.057 151 I HN 0.230 nan 8.210 nan 0.000 0.413 152 R N 0.054 120.619 120.500 0.110 0.000 2.066 152 R HA -0.140 4.200 4.340 0.001 0.000 0.232 152 R C 2.556 178.968 176.300 0.187 0.000 1.131 152 R CA 1.661 57.842 56.100 0.136 0.000 0.955 152 R CB -0.586 29.768 30.300 0.090 0.000 0.851 152 R HN 0.229 nan 8.270 nan 0.000 0.432 153 S N -0.107 115.701 115.700 0.179 0.000 2.400 153 S HA -0.135 4.336 4.470 0.001 0.000 0.232 153 S C 1.741 176.530 174.600 0.314 0.000 1.025 153 S CA 1.771 60.082 58.200 0.185 0.000 0.993 153 S CB -0.152 63.153 63.200 0.175 0.000 0.808 153 S HN 0.339 nan 8.310 nan 0.000 0.478 154 T N 2.087 116.893 114.554 0.421 0.000 2.857 154 T HA 0.034 4.384 4.350 0.001 0.000 0.266 154 T C 1.620 176.718 174.700 0.663 0.000 1.048 154 T CA 1.066 63.502 62.100 0.560 0.000 1.139 154 T CB -0.316 68.963 68.868 0.685 0.000 0.874 154 T HN 0.273 nan 8.240 nan 0.000 0.455 155 L N 1.667 123.258 121.223 0.613 0.000 2.093 155 L HA -0.022 4.318 4.340 0.001 0.000 0.208 155 L C 1.693 178.831 176.870 0.446 0.000 1.085 155 L CA 1.781 56.989 54.840 0.613 0.000 0.755 155 L CB -0.715 41.570 42.059 0.378 0.000 0.904 155 L HN 0.043 nan 8.230 nan 0.000 0.435 156 D N -0.966 119.620 120.400 0.311 0.000 2.097 156 D HA -0.241 4.399 4.640 0.001 0.000 0.195 156 D C 2.008 178.416 176.300 0.181 0.000 0.989 156 D CA 1.449 55.557 54.000 0.180 0.000 0.827 156 D CB -0.399 40.452 40.800 0.084 0.000 0.966 156 D HN 0.365 nan 8.370 nan 0.000 0.456 157 F N 0.496 120.523 119.950 0.128 0.000 2.126 157 F HA -0.208 4.319 4.527 0.001 0.000 0.299 157 F C 2.073 177.882 175.800 0.015 0.000 1.096 157 F CA 1.031 59.070 58.000 0.064 0.000 1.255 157 F CB -0.467 38.597 39.000 0.107 0.000 0.997 157 F HN -0.086 nan 8.300 nan 0.000 0.479 158 F N 1.244 121.151 119.950 -0.072 0.000 2.102 158 F HA -0.200 4.327 4.527 0.001 0.000 0.298 158 F C 2.582 178.303 175.800 -0.132 0.000 1.105 158 F CA 2.207 60.046 58.000 -0.268 0.000 1.239 158 F CB -0.723 38.267 39.000 -0.016 0.000 0.991 158 F HN 0.163 nan 8.300 nan 0.000 0.474 159 E N -0.346 119.955 120.200 0.167 0.000 2.153 159 E HA -0.128 4.222 4.350 0.001 0.000 0.194 159 E C 2.454 178.998 176.600 -0.093 0.000 0.988 159 E CA 1.064 57.525 56.400 0.103 0.000 0.811 159 E CB -0.646 29.105 29.700 0.086 0.000 0.746 159 E HN 0.512 nan 8.360 nan 0.000 0.466 160 G N 0.526 109.197 108.800 -0.216 0.000 2.446 160 G HA2 -0.304 3.657 3.960 0.001 0.000 0.217 160 G HA3 -0.304 3.657 3.960 0.001 0.000 0.217 160 G C 1.700 176.409 174.900 -0.318 0.000 1.168 160 G CA 0.980 45.906 45.100 -0.290 0.000 0.771 160 G HN 0.409 nan 8.290 nan 0.000 0.551 161 C N -0.901 118.078 119.300 -0.535 0.000 2.425 161 C HA -0.014 4.446 4.460 0.001 0.000 0.277 161 C C 2.345 177.200 174.990 -0.226 0.000 1.280 161 C CA 0.271 58.993 59.018 -0.493 0.000 1.744 161 C CB -1.043 26.227 27.740 -0.784 0.000 1.989 161 C HN 0.659 nan 8.230 nan 0.000 0.491 162 W N 1.798 122.836 121.300 -0.436 0.000 2.333 162 W HA -0.124 4.537 4.660 0.001 0.000 0.316 162 W C 2.126 178.638 176.519 -0.011 0.000 1.215 162 W CA 1.376 58.583 57.345 -0.231 0.000 1.278 162 W CB -1.063 28.274 29.460 -0.206 0.000 1.154 162 W HN 0.303 nan 8.180 nan 0.000 0.486 163 I N 0.638 121.321 120.570 0.189 0.000 2.208 163 I HA -0.314 3.857 4.170 0.001 0.000 0.245 163 I C 2.224 178.486 176.117 0.242 0.000 1.097 163 I CA 1.704 63.090 61.300 0.144 0.000 1.363 163 I CB -0.693 37.336 38.000 0.048 0.000 1.051 163 I HN -0.019 nan 8.210 nan 0.000 0.413 164 E N 0.485 120.755 120.200 0.118 0.000 2.338 164 E HA -0.225 4.125 4.350 0.001 0.000 0.197 164 E C 1.982 178.654 176.600 0.120 0.000 1.007 164 E CA 0.614 57.074 56.400 0.100 0.000 0.849 164 E CB -0.118 29.576 29.700 -0.011 0.000 0.774 164 E HN 0.612 nan 8.360 nan 0.000 0.506 165 Q N -0.435 119.452 119.800 0.146 0.000 2.364 165 Q HA -0.139 4.202 4.340 0.001 0.000 0.207 165 Q C 0.970 176.966 176.000 -0.007 0.000 0.970 165 Q CA 0.891 56.721 55.803 0.044 0.000 0.888 165 Q CB 0.042 28.787 28.738 0.011 0.000 0.951 165 Q HN 0.420 nan 8.270 nan 0.000 0.469 166 Y N 0.290 120.637 120.300 0.079 0.000 2.511 166 Y HA 0.003 4.553 4.550 0.001 0.000 0.279 166 Y C 0.702 176.662 175.900 0.100 0.000 1.157 166 Y CA 0.077 58.220 58.100 0.073 0.000 1.300 166 Y CB 0.129 38.618 38.460 0.049 0.000 1.052 166 Y HN 0.131 nan 8.280 nan 0.000 0.529 167 N N 0.622 119.455 118.700 0.222 0.000 2.688 167 N HA -0.282 4.458 4.740 0.001 0.000 0.258 167 N C -1.243 174.415 175.510 0.247 0.000 1.016 167 N CA 0.400 53.551 53.050 0.168 0.000 0.747 167 N CB -1.618 36.922 38.487 0.088 0.000 0.895 167 N HN 0.283 nan 8.380 nan 0.000 0.543 168 F N -0.191 119.811 119.950 0.087 0.000 2.449 168 F HA 0.660 5.187 4.527 0.001 0.000 0.342 168 F C 1.314 177.109 175.800 -0.008 0.000 1.127 168 F CA -0.478 57.517 58.000 -0.008 0.000 0.975 168 F CB 1.279 40.235 39.000 -0.073 0.000 1.146 168 F HN 0.051 nan 8.300 nan 0.000 0.444 169 G N 2.951 111.449 108.800 -0.504 0.000 2.985 169 G HA2 0.424 4.384 3.960 0.001 0.000 0.209 169 G HA3 0.424 4.384 3.960 0.001 0.000 0.209 169 G C 0.500 174.881 174.900 -0.866 0.000 1.165 169 G CA 0.194 45.042 45.100 -0.420 0.000 0.776 169 G HN 1.452 nan 8.290 nan 0.000 0.541 170 G N -0.764 106.658 108.800 -2.298 0.000 2.675 170 G HA2 -0.009 3.951 3.960 0.001 0.000 0.686 170 G HA3 -0.009 3.951 3.960 0.001 0.000 0.686 170 G C -0.525 173.761 174.900 -1.024 0.000 1.215 170 G CA -1.102 42.719 45.100 -2.131 0.000 0.777 170 G HN 0.208 nan 8.290 nan 0.000 0.638 171 F N 1.339 121.086 119.950 -0.339 0.000 2.429 171 F HA 0.464 4.991 4.527 0.001 0.000 0.348 171 F C -1.273 174.494 175.800 -0.056 0.000 1.109 171 F CA -1.883 56.087 58.000 -0.050 0.000 1.232 171 F CB 0.612 39.646 39.000 0.056 0.000 1.157 171 F HN 0.188 nan 8.300 nan 0.000 0.564 172 P HA 0.191 nan 4.420 nan 0.000 0.263 172 P C 0.651 178.020 177.300 0.115 0.000 1.195 172 P CA 1.191 64.367 63.100 0.127 0.000 0.762 172 P CB 0.511 32.272 31.700 0.102 0.000 0.799 173 G N 2.416 111.287 108.800 0.118 0.000 2.238 173 G HA2 -0.244 3.717 3.960 0.001 0.000 0.217 173 G HA3 -0.244 3.717 3.960 0.001 0.000 0.217 173 G C 0.675 175.457 174.900 -0.197 0.000 0.996 173 G CA 0.085 45.158 45.100 -0.044 0.000 0.632 173 G HN 0.622 nan 8.290 nan 0.000 0.503 174 S N 1.459 117.182 115.700 0.038 0.000 4.087 174 S HA 0.400 4.870 4.470 0.001 0.000 0.213 174 S C 1.717 176.440 174.600 0.205 0.000 1.415 174 S CA 0.007 58.252 58.200 0.076 0.000 0.893 174 S CB -0.386 62.894 63.200 0.132 0.000 1.529 174 S HN 0.385 nan 8.310 nan 0.000 0.457 175 H N 1.669 120.819 119.070 0.133 0.000 2.457 175 H HA -0.045 4.511 4.556 0.001 0.000 0.297 175 H C 1.349 176.785 175.328 0.181 0.000 1.092 175 H CA 1.161 57.300 56.048 0.151 0.000 1.309 175 H CB -0.035 29.795 29.762 0.113 0.000 1.382 175 H HN 0.549 nan 8.280 nan 0.000 0.535 176 D N -0.525 120.035 120.400 0.266 0.000 2.347 176 D HA -0.100 4.540 4.640 0.001 0.000 0.213 176 D C 1.922 178.358 176.300 0.227 0.000 0.985 176 D CA 0.166 54.295 54.000 0.214 0.000 0.879 176 D CB -0.268 40.610 40.800 0.129 0.000 0.919 176 D HN 0.365 nan 8.370 nan 0.000 0.526 177 Y N 1.969 122.340 120.300 0.118 0.000 2.089 177 Y HA -0.133 4.417 4.550 0.001 0.000 0.282 177 Y C -0.906 175.118 175.900 0.207 0.000 1.139 177 Y CA 1.698 59.879 58.100 0.134 0.000 1.123 177 Y CB -1.236 37.240 38.460 0.025 0.000 0.980 177 Y HN -0.009 nan 8.280 nan 0.000 0.493 178 P HA -0.267 nan 4.420 nan 0.000 0.214 178 P C 1.242 178.476 177.300 -0.110 0.000 1.172 178 P CA 2.864 65.928 63.100 -0.061 0.000 0.925 178 P CB -0.148 31.519 31.700 -0.055 0.000 0.793 179 Q N -2.417 117.415 119.800 0.053 0.000 2.297 179 Q HA -0.125 4.215 4.340 0.001 0.000 0.204 179 Q C 2.013 178.032 176.000 0.033 0.000 0.962 179 Q CA 0.744 56.598 55.803 0.085 0.000 0.879 179 Q CB -0.554 28.320 28.738 0.226 0.000 0.947 179 Q HN 0.281 nan 8.270 nan 0.000 0.462 180 F N 1.070 120.954 119.950 -0.109 0.000 2.102 180 F HA -0.228 4.299 4.527 0.001 0.000 0.298 180 F C 1.798 177.473 175.800 -0.208 0.000 1.105 180 F CA 1.041 58.962 58.000 -0.131 0.000 1.239 180 F CB -0.249 38.672 39.000 -0.130 0.000 0.991 180 F HN 0.053 nan 8.300 nan 0.000 0.474 181 L N 0.904 121.806 121.223 -0.535 0.000 2.072 181 L HA -0.035 4.305 4.340 0.001 0.000 0.205 181 L C 2.526 179.173 176.870 -0.372 0.000 1.079 181 L CA 1.646 56.108 54.840 -0.630 0.000 0.752 181 L CB -1.008 40.696 42.059 -0.591 0.000 0.906 181 L HN 0.120 nan 8.230 nan 0.000 0.436 182 R N 0.074 120.430 120.500 -0.240 0.000 2.096 182 R HA -0.092 4.249 4.340 0.001 0.000 0.235 182 R C 2.370 178.591 176.300 -0.131 0.000 1.127 182 R CA 1.644 57.665 56.100 -0.132 0.000 0.968 182 R CB -0.384 29.877 30.300 -0.065 0.000 0.861 182 R HN 0.364 nan 8.270 nan 0.000 0.440 183 R N -0.937 119.461 120.500 -0.170 0.000 2.115 183 R HA -0.043 4.298 4.340 0.001 0.000 0.226 183 R C 2.178 178.365 176.300 -0.188 0.000 1.100 183 R CA 1.398 57.398 56.100 -0.166 0.000 0.980 183 R CB -0.331 29.879 30.300 -0.151 0.000 0.875 183 R HN 0.199 nan 8.270 nan 0.000 0.445 184 M N 2.097 121.520 119.600 -0.295 0.000 2.108 184 M HA -0.182 4.299 4.480 0.001 0.000 0.261 184 M C 1.056 177.285 176.300 -0.118 0.000 1.066 184 M CA 1.940 57.065 55.300 -0.292 0.000 1.107 184 M CB -0.053 32.236 32.600 -0.518 0.000 1.356 184 M HN 0.085 nan 8.290 nan 0.000 0.406 185 N N -1.262 117.388 118.700 -0.083 0.000 2.214 185 N HA 0.215 4.955 4.740 0.001 0.000 0.214 185 N C 1.212 176.884 175.510 0.270 0.000 1.132 185 N CA 0.572 53.680 53.050 0.097 0.000 0.856 185 N CB -0.883 37.577 38.487 -0.045 0.000 1.020 185 N HN 0.319 nan 8.380 nan 0.000 0.509 186 G N 0.004 108.878 108.800 0.124 0.000 2.551 186 G HA2 0.054 4.014 3.960 0.001 0.000 0.216 186 G HA3 0.054 4.014 3.960 0.001 0.000 0.216 186 G C 0.627 175.600 174.900 0.122 0.000 1.137 186 G CA 0.101 45.266 45.100 0.107 0.000 0.798 186 G HN 0.331 nan 8.290 nan 0.000 0.536 187 L N -0.715 120.592 121.223 0.140 0.000 4.232 187 L HA -0.237 4.103 4.340 0.001 0.000 0.415 187 L C 2.210 179.150 176.870 0.118 0.000 1.168 187 L CA -0.016 54.910 54.840 0.143 0.000 0.966 187 L CB -1.557 40.581 42.059 0.131 0.000 2.052 187 L HN 0.301 nan 8.230 nan 0.000 0.887 188 G N -0.794 108.043 108.800 0.061 0.000 2.476 188 G HA2 -0.259 3.701 3.960 0.001 0.000 0.218 188 G HA3 -0.259 3.701 3.960 0.001 0.000 0.218 188 G C 1.052 176.057 174.900 0.176 0.000 1.164 188 G CA 1.376 46.520 45.100 0.074 0.000 0.768 188 G HN 0.738 nan 8.290 nan 0.000 0.560 189 H N -1.552 117.512 119.070 -0.009 0.000 2.529 189 H HA 0.017 4.573 4.556 0.001 0.000 0.277 189 H C 2.514 177.827 175.328 -0.025 0.000 0.999 189 H CA 0.291 56.318 56.048 -0.035 0.000 1.256 189 H CB 0.157 29.897 29.762 -0.037 0.000 1.402 189 H HN 0.437 nan 8.280 nan 0.000 0.566 190 C N 0.368 119.773 119.300 0.174 0.000 2.489 190 C HA -0.090 4.370 4.460 0.001 0.000 0.279 190 C C 2.739 177.841 174.990 0.187 0.000 1.266 190 C CA 0.459 59.579 59.018 0.171 0.000 1.707 190 C CB -0.962 26.949 27.740 0.285 0.000 2.059 190 C HN 0.300 nan 8.230 nan 0.000 0.481 191 V N 1.401 121.438 119.914 0.205 0.000 2.237 191 V HA -0.066 4.054 4.120 0.001 0.000 0.245 191 V C 2.805 178.808 176.094 -0.152 0.000 1.046 191 V CA 2.482 64.859 62.300 0.127 0.000 1.007 191 V CB -1.601 30.168 31.823 -0.091 0.000 0.638 191 V HN 0.698 nan 8.190 nan 0.000 0.445 192 G N -0.619 108.066 108.800 -0.191 0.000 2.505 192 G HA2 -0.282 3.678 3.960 0.001 0.000 0.220 192 G HA3 -0.282 3.678 3.960 0.001 0.000 0.220 192 G C 1.642 176.483 174.900 -0.099 0.000 1.145 192 G CA 1.316 46.286 45.100 -0.216 0.000 0.761 192 G HN 0.665 nan 8.290 nan 0.000 0.571 193 A N 0.764 123.540 122.820 -0.073 0.000 1.975 193 A HA 0.188 4.508 4.320 0.001 0.000 0.215 193 A C 2.580 180.065 177.584 -0.166 0.000 1.170 193 A CA 1.745 53.761 52.037 -0.035 0.000 0.656 193 A CB -0.395 18.503 19.000 -0.170 0.000 0.821 193 A HN 0.713 nan 8.150 nan 0.000 0.449 194 S N -0.037 115.530 115.700 -0.221 0.000 2.555 194 S HA 0.059 4.529 4.470 0.001 0.000 0.230 194 S C 1.397 176.147 174.600 0.250 0.000 0.978 194 S CA 0.708 58.791 58.200 -0.196 0.000 0.934 194 S CB -0.583 62.687 63.200 0.116 0.000 0.766 194 S HN 0.439 nan 8.310 nan 0.000 0.533 195 L N -0.744 120.288 121.223 -0.318 0.000 2.552 195 L HA 0.184 4.524 4.340 0.001 0.000 0.227 195 L C 0.138 176.275 176.870 -1.222 0.000 1.146 195 L CA 0.214 54.491 54.840 -0.938 0.000 0.858 195 L CB -0.270 40.783 42.059 -1.676 0.000 0.969 195 L HN 0.479 nan 8.230 nan 0.000 0.451 196 W N -0.290 121.054 121.300 0.072 0.000 1.986 196 W HA 0.354 5.015 4.660 0.001 0.000 0.287 196 W C -2.393 174.335 176.519 0.348 0.000 0.866 196 W CA -2.188 55.128 57.345 -0.048 0.000 2.056 196 W CB -0.244 29.072 29.460 -0.241 0.000 2.290 196 W HN -0.233 nan 8.180 nan 0.000 0.396 197 P HA -0.087 nan 4.420 nan 0.000 0.264 197 P C 1.087 178.523 177.300 0.227 0.000 1.183 197 P CA 0.355 63.469 63.100 0.022 0.000 0.763 197 P CB 0.877 32.543 31.700 -0.055 0.000 0.807 198 K N 3.311 123.779 120.400 0.113 0.000 2.360 198 K HA -0.202 4.118 4.320 0.001 0.000 0.201 198 K C 1.532 178.194 176.600 0.104 0.000 1.046 198 K CA 1.355 57.738 56.287 0.160 0.000 0.945 198 K CB -0.249 32.320 32.500 0.115 0.000 0.750 198 K HN 0.401 nan 8.250 nan 0.000 0.464 199 E N 0.705 120.938 120.200 0.055 0.000 2.208 199 E HA -0.144 4.207 4.350 0.001 0.000 0.193 199 E C 1.396 177.994 176.600 -0.003 0.000 0.988 199 E CA 0.823 57.234 56.400 0.019 0.000 0.828 199 E CB 0.297 29.998 29.700 0.002 0.000 0.763 199 E HN 0.458 nan 8.360 nan 0.000 0.478 200 Q N -1.014 118.801 119.800 0.026 0.000 2.402 200 Q HA 0.155 4.496 4.340 0.001 0.000 0.231 200 Q C -0.188 175.558 176.000 -0.424 0.000 0.888 200 Q CA 0.352 56.032 55.803 -0.205 0.000 0.938 200 Q CB 0.678 29.266 28.738 -0.251 0.000 1.086 200 Q HN 0.089 nan 8.270 nan 0.000 0.543 201 F N 0.723 120.748 119.950 0.125 0.000 2.588 201 F HA 0.387 4.914 4.527 0.001 0.000 0.314 201 F C 0.215 176.078 175.800 0.104 0.000 1.069 201 F CA -1.353 56.729 58.000 0.136 0.000 0.931 201 F CB 1.212 40.355 39.000 0.238 0.000 1.260 201 F HN -0.212 nan 8.300 nan 0.000 0.465 202 N N 1.966 120.820 118.700 0.256 0.000 2.485 202 N HA 0.068 4.809 4.740 0.001 0.000 0.243 202 N C 0.732 176.332 175.510 0.149 0.000 0.987 202 N CA 0.172 53.319 53.050 0.161 0.000 0.940 202 N CB 1.015 39.560 38.487 0.096 0.000 1.122 202 N HN 0.878 nan 8.380 nan 0.000 0.509 203 E N 2.908 123.208 120.200 0.167 0.000 2.147 203 E HA -0.226 4.125 4.350 0.001 0.000 0.199 203 E C 1.049 177.732 176.600 0.138 0.000 1.005 203 E CA 1.540 58.032 56.400 0.153 0.000 0.810 203 E CB 0.386 30.216 29.700 0.217 0.000 0.736 203 E HN 0.573 nan 8.360 nan 0.000 0.460 204 R N -0.633 119.940 120.500 0.121 0.000 2.080 204 R HA 0.049 4.389 4.340 0.001 0.000 0.222 204 R C 2.566 178.905 176.300 0.065 0.000 1.107 204 R CA 1.184 57.338 56.100 0.090 0.000 0.980 204 R CB 0.010 30.334 30.300 0.039 0.000 0.879 204 R HN -0.010 nan 8.270 nan 0.000 0.439 205 S N 0.988 116.721 115.700 0.055 0.000 2.383 205 S HA 0.012 4.482 4.470 0.001 0.000 0.227 205 S C 1.433 176.053 174.600 0.033 0.000 1.026 205 S CA 0.906 59.128 58.200 0.037 0.000 0.981 205 S CB 0.089 63.313 63.200 0.039 0.000 0.818 205 S HN 0.200 nan 8.310 nan 0.000 0.472 206 L N 0.373 121.612 121.223 0.027 0.000 2.872 206 L HA 0.339 4.679 4.340 0.001 0.000 0.245 206 L C 1.225 178.036 176.870 -0.097 0.000 1.211 206 L CA -0.182 54.633 54.840 -0.042 0.000 1.013 206 L CB -0.243 41.766 42.059 -0.083 0.000 1.326 206 L HN 0.165 nan 8.230 nan 0.000 0.525 207 F N 1.205 121.053 119.950 -0.170 0.000 2.087 207 F HA -0.320 4.208 4.527 0.001 0.000 0.299 207 F C 1.988 177.653 175.800 -0.225 0.000 1.100 207 F CA 1.966 59.817 58.000 -0.248 0.000 1.226 207 F CB 0.090 38.919 39.000 -0.285 0.000 0.983 207 F HN 0.051 nan 8.300 nan 0.000 0.479 208 L N -0.003 121.263 121.223 0.073 0.000 2.056 208 L HA -0.183 4.157 4.340 0.001 0.000 0.207 208 L C 2.543 179.363 176.870 -0.084 0.000 1.078 208 L CA 1.393 56.243 54.840 0.016 0.000 0.749 208 L CB -0.919 41.163 42.059 0.038 0.000 0.901 208 L HN 0.226 nan 8.230 nan 0.000 0.433 209 E N 0.615 120.750 120.200 -0.108 0.000 2.107 209 E HA -0.146 4.205 4.350 0.001 0.000 0.191 209 E C 2.202 178.657 176.600 -0.242 0.000 0.982 209 E CA 1.083 57.444 56.400 -0.065 0.000 0.809 209 E CB -0.351 29.314 29.700 -0.059 0.000 0.756 209 E HN 0.528 nan 8.360 nan 0.000 0.459 210 I N 1.708 121.976 120.570 -0.503 0.000 2.163 210 I HA -0.217 3.954 4.170 0.001 0.000 0.240 210 I C 2.391 178.300 176.117 -0.346 0.000 1.081 210 I CA 1.616 62.494 61.300 -0.703 0.000 1.353 210 I CB -0.664 36.900 38.000 -0.727 0.000 1.054 210 I HN 0.065 nan 8.210 nan 0.000 0.407 211 T N 0.362 114.714 114.554 -0.337 0.000 2.720 211 T HA -0.172 4.179 4.350 0.001 0.000 0.268 211 T C 2.112 176.753 174.700 -0.098 0.000 1.037 211 T CA 1.914 63.891 62.100 -0.205 0.000 1.144 211 T CB -0.192 68.505 68.868 -0.285 0.000 0.864 211 T HN 0.290 nan 8.240 nan 0.000 0.444 212 S N 1.220 116.891 115.700 -0.049 0.000 2.368 212 S HA -0.012 4.459 4.470 0.001 0.000 0.225 212 S C 2.578 177.284 174.600 0.177 0.000 1.030 212 S CA 0.910 59.147 58.200 0.061 0.000 0.999 212 S CB -0.530 62.709 63.200 0.065 0.000 0.844 212 S HN 0.599 nan 8.310 nan 0.000 0.459 213 A N 1.525 124.443 122.820 0.164 0.000 1.902 213 A HA -0.050 4.271 4.320 0.001 0.000 0.217 213 A C 2.062 179.636 177.584 -0.016 0.000 1.181 213 A CA 1.172 53.228 52.037 0.031 0.000 0.623 213 A CB -0.710 18.208 19.000 -0.135 0.000 0.818 213 A HN 0.482 nan 8.150 nan 0.000 0.443 214 I N -0.316 120.221 120.570 -0.055 0.000 2.179 214 I HA -0.289 3.882 4.170 0.001 0.000 0.242 214 I C 3.008 179.042 176.117 -0.139 0.000 1.088 214 I CA 1.120 62.339 61.300 -0.134 0.000 1.357 214 I CB -0.433 37.420 38.000 -0.246 0.000 1.051 214 I HN 0.364 nan 8.210 nan 0.000 0.409 215 A N 0.140 122.898 122.820 -0.103 0.000 1.908 215 A HA -0.256 4.064 4.320 0.001 0.000 0.218 215 A C 2.254 179.842 177.584 0.007 0.000 1.181 215 A CA 1.714 53.724 52.037 -0.045 0.000 0.627 215 A CB -0.554 18.439 19.000 -0.012 0.000 0.818 215 A HN 0.504 nan 8.150 nan 0.000 0.445 216 Q N -2.149 117.678 119.800 0.044 0.000 2.123 216 Q HA 0.001 4.342 4.340 0.001 0.000 0.196 216 Q C 2.056 178.095 176.000 0.065 0.000 0.958 216 Q CA 1.254 57.105 55.803 0.079 0.000 0.841 216 Q CB -0.167 28.671 28.738 0.167 0.000 0.915 216 Q HN 0.609 nan 8.270 nan 0.000 0.455 217 M N 1.358 120.965 119.600 0.011 0.000 2.279 217 M HA -0.167 4.313 4.480 0.001 0.000 0.264 217 M C 1.786 178.083 176.300 -0.005 0.000 1.062 217 M CA 1.433 56.721 55.300 -0.021 0.000 1.099 217 M CB -0.061 32.422 32.600 -0.195 0.000 1.394 217 M HN 0.174 nan 8.290 nan 0.000 0.426 218 E N -0.192 119.992 120.200 -0.027 0.000 2.038 218 E HA -0.264 4.086 4.350 0.001 0.000 0.195 218 E C 1.497 177.996 176.600 -0.168 0.000 1.000 218 E CA 1.870 58.249 56.400 -0.034 0.000 0.803 218 E CB -0.143 29.596 29.700 0.065 0.000 0.750 218 E HN 0.570 nan 8.360 nan 0.000 0.448 219 N N -0.343 118.186 118.700 -0.285 0.000 2.216 219 N HA -0.135 4.606 4.740 0.001 0.000 0.183 219 N C 1.373 176.605 175.510 -0.464 0.000 1.017 219 N CA 1.074 53.655 53.050 -0.782 0.000 0.861 219 N CB -0.542 37.282 38.487 -1.105 0.000 0.986 219 N HN 0.366 nan 8.380 nan 0.000 0.428 220 W N 2.091 123.296 121.300 -0.158 0.000 2.354 220 W HA -0.049 4.612 4.660 0.001 0.000 0.315 220 W C 2.398 178.964 176.519 0.078 0.000 1.206 220 W CA 1.214 58.602 57.345 0.072 0.000 1.290 220 W CB -0.296 29.215 29.460 0.085 0.000 1.152 220 W HN -0.096 nan 8.180 nan 0.000 0.489 221 M N 0.916 120.697 119.600 0.301 0.000 2.073 221 M HA -0.200 4.281 4.480 0.001 0.000 0.258 221 M C 1.989 178.334 176.300 0.074 0.000 1.070 221 M CA 2.791 58.179 55.300 0.147 0.000 1.103 221 M CB -1.425 31.207 32.600 0.053 0.000 1.321 221 M HN 0.106 nan 8.290 nan 0.000 0.405 222 V N -1.996 117.905 119.914 -0.021 0.000 2.358 222 V HA -0.206 3.914 4.120 0.001 0.000 0.246 222 V C 2.125 178.264 176.094 0.076 0.000 1.047 222 V CA 1.393 63.697 62.300 0.007 0.000 1.035 222 V CB -1.654 30.099 31.823 -0.117 0.000 0.658 222 V HN 0.513 nan 8.190 nan 0.000 0.452 223 W N 0.523 121.804 121.300 -0.031 0.000 2.358 223 W HA 0.008 4.668 4.660 0.001 0.000 0.303 223 W C 2.704 179.106 176.519 -0.194 0.000 1.208 223 W CA 1.294 58.585 57.345 -0.089 0.000 1.274 223 W CB -1.257 28.145 29.460 -0.097 0.000 1.138 223 W HN 0.201 nan 8.180 nan 0.000 0.515 224 V N 1.015 120.843 119.914 -0.142 0.000 2.407 224 V HA -0.310 3.810 4.120 0.001 0.000 0.248 224 V C 2.356 178.296 176.094 -0.256 0.000 1.055 224 V CA 2.153 64.229 62.300 -0.374 0.000 1.049 224 V CB -0.883 30.436 31.823 -0.840 0.000 0.662 224 V HN 0.290 nan 8.190 nan 0.000 0.455 225 N N -0.046 118.648 118.700 -0.009 0.000 2.188 225 N HA -0.199 4.542 4.740 0.001 0.000 0.184 225 N C 1.536 177.081 175.510 0.060 0.000 1.018 225 N CA 1.577 54.648 53.050 0.036 0.000 0.858 225 N CB -0.071 38.647 38.487 0.384 0.000 0.989 225 N HN 0.456 nan 8.380 nan 0.000 0.426 226 D N 0.985 121.460 120.400 0.125 0.000 2.117 226 D HA -0.144 4.497 4.640 0.001 0.000 0.197 226 D C 2.015 178.419 176.300 0.173 0.000 0.987 226 D CA 0.526 54.630 54.000 0.173 0.000 0.829 226 D CB -0.141 40.780 40.800 0.203 0.000 0.961 226 D HN 0.254 nan 8.370 nan 0.000 0.460 227 L N 0.697 121.968 121.223 0.080 0.000 2.027 227 L HA -0.111 4.229 4.340 0.001 0.000 0.206 227 L C 2.153 179.174 176.870 0.252 0.000 1.074 227 L CA 1.419 56.326 54.840 0.112 0.000 0.745 227 L CB -0.478 41.547 42.059 -0.056 0.000 0.898 227 L HN -0.084 nan 8.230 nan 0.000 0.433 228 M N -1.250 118.348 119.600 -0.003 0.000 2.213 228 M HA -0.116 4.365 4.480 0.001 0.000 0.263 228 M C 2.253 178.644 176.300 0.151 0.000 1.062 228 M CA 1.271 56.556 55.300 -0.025 0.000 1.105 228 M CB -1.322 30.868 32.600 -0.683 0.000 1.385 228 M HN 0.269 nan 8.290 nan 0.000 0.417 229 S N 0.073 115.886 115.700 0.188 0.000 2.461 229 S HA -0.022 4.448 4.470 0.001 0.000 0.228 229 S C 1.547 176.311 174.600 0.274 0.000 1.005 229 S CA 0.117 58.508 58.200 0.319 0.000 0.942 229 S CB -0.407 62.985 63.200 0.321 0.000 0.776 229 S HN 0.363 nan 8.310 nan 0.000 0.514 230 F N 1.740 121.798 119.950 0.181 0.000 2.147 230 F HA -0.251 4.277 4.527 0.001 0.000 0.301 230 F C 1.972 177.888 175.800 0.194 0.000 1.084 230 F CA 1.404 59.530 58.000 0.211 0.000 1.268 230 F CB -0.536 38.617 39.000 0.255 0.000 1.009 230 F HN 0.288 nan 8.300 nan 0.000 0.486 231 Y N 1.746 121.929 120.300 -0.195 0.000 2.163 231 Y HA -0.210 4.341 4.550 0.001 0.000 0.288 231 Y C 2.565 178.203 175.900 -0.437 0.000 1.136 231 Y CA 2.403 60.083 58.100 -0.699 0.000 1.147 231 Y CB -0.817 37.132 38.460 -0.851 0.000 0.987 231 Y HN 0.235 nan 8.280 nan 0.000 0.509 232 K N -0.001 120.209 120.400 -0.315 0.000 2.148 232 K HA -0.153 4.167 4.320 0.001 0.000 0.204 232 K C 1.436 177.875 176.600 -0.269 0.000 1.050 232 K CA 2.035 58.122 56.287 -0.333 0.000 0.942 232 K CB -0.412 32.015 32.500 -0.122 0.000 0.724 232 K HN 0.400 nan 8.250 nan 0.000 0.446 233 E N -0.165 119.931 120.200 -0.174 0.000 2.489 233 E HA -0.034 4.317 4.350 0.001 0.000 0.193 233 E C 1.277 177.760 176.600 -0.195 0.000 1.057 233 E CA -0.086 56.233 56.400 -0.135 0.000 0.866 233 E CB -0.108 29.573 29.700 -0.032 0.000 0.916 233 E HN 0.259 nan 8.360 nan 0.000 0.500 234 F N 2.117 121.790 119.950 -0.461 0.000 2.069 234 F HA -0.208 4.320 4.527 0.001 0.000 0.298 234 F C 1.462 177.108 175.800 -0.256 0.000 1.113 234 F CA 1.583 59.321 58.000 -0.437 0.000 1.214 234 F CB 0.314 39.042 39.000 -0.454 0.000 0.978 234 F HN -0.100 nan 8.300 nan 0.000 0.474 235 D N -0.483 119.796 120.400 -0.201 0.000 2.424 235 D HA 0.041 4.681 4.640 0.001 0.000 0.220 235 D C -0.568 175.627 176.300 -0.176 0.000 1.150 235 D CA 0.130 54.007 54.000 -0.205 0.000 0.831 235 D CB -0.415 40.329 40.800 -0.094 0.000 0.981 235 D HN 0.234 nan 8.370 nan 0.000 0.500 236 D N 0.846 121.140 120.400 -0.177 0.000 2.441 236 D HA 0.048 4.689 4.640 0.001 0.000 0.221 236 D C 1.032 177.266 176.300 -0.110 0.000 1.156 236 D CA -0.041 53.879 54.000 -0.133 0.000 0.896 236 D CB 0.520 41.246 40.800 -0.123 0.000 1.028 236 D HN -0.024 nan 8.370 nan 0.000 0.509 237 E N 2.137 122.279 120.200 -0.097 0.000 2.401 237 E HA -0.151 4.199 4.350 0.001 0.000 0.199 237 E C 1.520 178.086 176.600 -0.058 0.000 1.023 237 E CA 0.487 56.841 56.400 -0.077 0.000 0.859 237 E CB 0.353 30.013 29.700 -0.067 0.000 0.780 237 E HN 0.459 nan 8.360 nan 0.000 0.523 238 R N 0.845 121.311 120.500 -0.057 0.000 2.075 238 R HA -0.049 4.292 4.340 0.001 0.000 0.226 238 R C 0.682 176.960 176.300 -0.035 0.000 1.114 238 R CA 0.698 56.772 56.100 -0.044 0.000 0.972 238 R CB 0.036 30.309 30.300 -0.045 0.000 0.869 238 R HN -0.012 nan 8.270 nan 0.000 0.437 239 D N 0.842 121.218 120.400 -0.040 0.000 2.416 239 D HA -0.009 4.632 4.640 0.001 0.000 0.240 239 D C 0.441 176.730 176.300 -0.019 0.000 1.250 239 D CA 0.245 54.231 54.000 -0.023 0.000 0.967 239 D CB 0.849 41.636 40.800 -0.022 0.000 1.059 239 D HN 0.063 nan 8.370 nan 0.000 0.512 240 Q N 2.405 122.201 119.800 -0.007 0.000 2.354 240 Q HA 0.147 4.488 4.340 0.001 0.000 0.203 240 Q C 0.513 176.521 176.000 0.013 0.000 0.933 240 Q CA 0.496 56.298 55.803 -0.001 0.000 0.901 240 Q CB 0.281 29.022 28.738 0.006 0.000 1.007 240 Q HN 0.664 nan 8.270 nan 0.000 0.495 241 I N -2.159 118.426 120.570 0.024 0.000 2.569 241 I HA 0.709 4.879 4.170 0.001 0.000 0.296 241 I C -0.566 175.574 176.117 0.038 0.000 1.028 241 I CA -0.922 60.399 61.300 0.035 0.000 1.082 241 I CB 2.277 40.310 38.000 0.055 0.000 1.264 241 I HN -0.143 nan 8.210 nan 0.000 0.429 242 S N 3.988 119.709 115.700 0.035 0.000 2.627 242 S HA 0.276 4.747 4.470 0.001 0.000 0.268 242 S C 0.002 174.598 174.600 -0.007 0.000 1.130 242 S CA -0.813 57.411 58.200 0.041 0.000 0.819 242 S CB 1.477 64.727 63.200 0.084 0.000 1.100 242 S HN 0.859 nan 8.310 nan 0.000 0.465 243 L N 1.641 122.844 121.223 -0.034 0.000 2.013 243 L HA 0.001 4.341 4.340 0.001 0.000 0.212 243 L C 2.299 178.993 176.870 -0.293 0.000 1.073 243 L CA 2.235 56.952 54.840 -0.204 0.000 0.753 243 L CB -0.864 41.126 42.059 -0.116 0.000 0.890 243 L HN 0.731 nan 8.230 nan 0.000 0.432 244 V N -0.389 119.522 119.914 -0.005 0.000 2.307 244 V HA -0.279 3.841 4.120 0.001 0.000 0.245 244 V C 2.552 178.740 176.094 0.158 0.000 1.045 244 V CA 2.043 64.439 62.300 0.161 0.000 1.024 244 V CB -0.697 31.286 31.823 0.267 0.000 0.651 244 V HN 0.451 nan 8.190 nan 0.000 0.449 245 K N 0.325 120.795 120.400 0.118 0.000 2.147 245 K HA -0.151 4.169 4.320 0.001 0.000 0.205 245 K C 1.910 178.549 176.600 0.064 0.000 1.049 245 K CA 1.465 57.807 56.287 0.092 0.000 0.936 245 K CB -0.280 32.256 32.500 0.060 0.000 0.722 245 K HN 0.453 nan 8.250 nan 0.000 0.446 246 N N 0.106 118.819 118.700 0.022 0.000 2.300 246 N HA -0.102 4.639 4.740 0.001 0.000 0.179 246 N C 1.588 177.157 175.510 0.097 0.000 1.016 246 N CA 0.949 54.014 53.050 0.025 0.000 0.876 246 N CB -0.254 38.246 38.487 0.023 0.000 0.979 246 N HN 0.177 nan 8.380 nan 0.000 0.432 247 Y N 1.459 121.805 120.300 0.077 0.000 2.181 247 Y HA -0.095 4.456 4.550 0.001 0.000 0.288 247 Y C 2.470 178.397 175.900 0.044 0.000 1.146 247 Y CA 0.309 58.443 58.100 0.056 0.000 1.164 247 Y CB -0.850 37.628 38.460 0.030 0.000 0.982 247 Y HN -0.189 nan 8.280 nan 0.000 0.515 248 V N -1.042 119.004 119.914 0.220 0.000 2.255 248 V HA -0.295 3.826 4.120 0.001 0.000 0.247 248 V C 2.326 178.481 176.094 0.102 0.000 1.051 248 V CA 1.853 64.235 62.300 0.137 0.000 1.018 248 V CB -1.061 30.833 31.823 0.117 0.000 0.641 248 V HN 0.212 nan 8.190 nan 0.000 0.445 249 V N -0.363 119.598 119.914 0.079 0.000 2.307 249 V HA -0.196 3.924 4.120 0.001 0.000 0.245 249 V C 2.480 178.608 176.094 0.057 0.000 1.045 249 V CA 2.327 64.651 62.300 0.040 0.000 1.024 249 V CB -0.557 31.250 31.823 -0.026 0.000 0.651 249 V HN 0.537 nan 8.190 nan 0.000 0.449 250 S N -0.250 115.503 115.700 0.088 0.000 2.377 250 S HA -0.112 4.359 4.470 0.001 0.000 0.223 250 S C 1.590 176.346 174.600 0.260 0.000 1.030 250 S CA 1.116 59.405 58.200 0.149 0.000 0.970 250 S CB -0.243 63.070 63.200 0.189 0.000 0.830 250 S HN 0.580 nan 8.310 nan 0.000 0.473 251 D N 0.947 121.472 120.400 0.209 0.000 2.349 251 D HA 0.060 4.700 4.640 0.001 0.000 0.215 251 D C -0.143 176.206 176.300 0.081 0.000 1.016 251 D CA 0.223 54.272 54.000 0.082 0.000 0.870 251 D CB -0.156 40.600 40.800 -0.072 0.000 0.917 251 D HN 0.454 nan 8.370 nan 0.000 0.524 252 E N 0.374 120.638 120.200 0.106 0.000 2.246 252 E HA -0.198 4.153 4.350 0.001 0.000 0.211 252 E C 0.100 176.732 176.600 0.053 0.000 1.278 252 E CA 0.177 56.627 56.400 0.083 0.000 0.694 252 E CB -1.954 27.804 29.700 0.095 0.000 1.166 252 E HN 0.533 nan 8.360 nan 0.000 0.370 253 I N -3.333 117.267 120.570 0.050 0.000 3.239 253 I HA 0.613 4.783 4.170 0.001 0.000 0.314 253 I C 0.523 176.676 176.117 0.060 0.000 1.126 253 I CA -1.129 60.193 61.300 0.036 0.000 0.973 253 I CB 1.926 39.926 38.000 -0.001 0.000 1.252 253 I HN 0.034 nan 8.210 nan 0.000 0.463 254 S N 1.539 117.279 115.700 0.066 0.000 2.603 254 S HA 0.208 4.678 4.470 0.001 0.000 0.268 254 S C 0.778 175.455 174.600 0.128 0.000 1.317 254 S CA -0.634 57.625 58.200 0.097 0.000 1.012 254 S CB 1.541 64.808 63.200 0.111 0.000 0.926 254 S HN 0.773 nan 8.310 nan 0.000 0.539 255 L N 1.014 122.332 121.223 0.159 0.000 2.187 255 L HA -0.080 4.261 4.340 0.001 0.000 0.213 255 L C 2.207 179.214 176.870 0.228 0.000 1.100 255 L CA 2.197 57.162 54.840 0.208 0.000 0.765 255 L CB -1.265 40.940 42.059 0.243 0.000 0.904 255 L HN 1.028 nan 8.230 nan 0.000 0.437 256 H N -0.369 118.780 119.070 0.132 0.000 2.307 256 H HA -0.082 4.474 4.556 0.001 0.000 0.303 256 H C 2.091 177.460 175.328 0.069 0.000 1.073 256 H CA 2.082 58.200 56.048 0.118 0.000 1.338 256 H CB 0.093 29.911 29.762 0.093 0.000 1.389 256 H HN 0.474 nan 8.280 nan 0.000 0.503 257 E N 0.020 120.251 120.200 0.053 0.000 2.085 257 E HA -0.214 4.137 4.350 0.001 0.000 0.194 257 E C 2.349 178.880 176.600 -0.115 0.000 0.994 257 E CA 0.855 57.226 56.400 -0.049 0.000 0.801 257 E CB -0.188 29.506 29.700 -0.010 0.000 0.743 257 E HN 0.591 nan 8.360 nan 0.000 0.453 258 A N 1.429 124.221 122.820 -0.048 0.000 1.877 258 A HA -0.180 4.141 4.320 0.001 0.000 0.216 258 A C 2.207 179.739 177.584 -0.087 0.000 1.186 258 A CA 1.264 53.283 52.037 -0.029 0.000 0.620 258 A CB -0.563 18.527 19.000 0.149 0.000 0.822 258 A HN 0.250 nan 8.150 nan 0.000 0.443 259 L N -0.088 121.044 121.223 -0.151 0.000 2.201 259 L HA -0.091 4.249 4.340 0.001 0.000 0.212 259 L C 2.018 178.689 176.870 -0.332 0.000 1.105 259 L CA 2.180 56.810 54.840 -0.350 0.000 0.775 259 L CB -0.566 41.174 42.059 -0.532 0.000 0.913 259 L HN 0.516 nan 8.230 nan 0.000 0.440 260 E N -0.412 119.643 120.200 -0.241 0.000 2.047 260 E HA -0.265 4.085 4.350 0.001 0.000 0.191 260 E C 2.087 178.566 176.600 -0.202 0.000 0.987 260 E CA 1.267 57.581 56.400 -0.143 0.000 0.799 260 E CB -0.087 29.520 29.700 -0.154 0.000 0.752 260 E HN 0.472 nan 8.360 nan 0.000 0.449 261 K N 0.852 121.096 120.400 -0.260 0.000 2.001 261 K HA -0.233 4.088 4.320 0.001 0.000 0.214 261 K C 2.275 178.661 176.600 -0.357 0.000 1.050 261 K CA 1.349 57.432 56.287 -0.339 0.000 0.934 261 K CB -0.257 31.924 32.500 -0.530 0.000 0.718 261 K HN 0.019 nan 8.250 nan 0.000 0.443 262 L N 1.401 122.445 121.223 -0.299 0.000 2.013 262 L HA -0.236 4.104 4.340 0.001 0.000 0.212 262 L C 2.377 179.018 176.870 -0.382 0.000 1.073 262 L CA 2.816 57.465 54.840 -0.318 0.000 0.753 262 L CB -1.264 40.691 42.059 -0.172 0.000 0.890 262 L HN 0.569 nan 8.230 nan 0.000 0.432 263 T N -3.545 110.813 114.554 -0.327 0.000 2.788 263 T HA -0.246 4.105 4.350 0.001 0.000 0.268 263 T C 1.819 176.367 174.700 -0.253 0.000 1.044 263 T CA 1.586 63.507 62.100 -0.298 0.000 1.139 263 T CB -0.591 68.090 68.868 -0.311 0.000 0.867 263 T HN 0.556 nan 8.240 nan 0.000 0.454 264 Q N 0.753 120.413 119.800 -0.233 0.000 2.084 264 Q HA -0.102 4.238 4.340 0.001 0.000 0.202 264 Q C 2.192 178.068 176.000 -0.207 0.000 0.978 264 Q CA 1.604 57.295 55.803 -0.185 0.000 0.844 264 Q CB -0.128 28.513 28.738 -0.161 0.000 0.898 264 Q HN 0.568 nan 8.270 nan 0.000 0.426 265 D N -0.373 119.790 120.400 -0.395 0.000 2.117 265 D HA -0.098 4.542 4.640 0.001 0.000 0.198 265 D C 1.840 177.900 176.300 -0.399 0.000 0.982 265 D CA 1.372 55.003 54.000 -0.616 0.000 0.828 265 D CB -0.239 39.656 40.800 -1.508 0.000 0.967 265 D HN 0.177 nan 8.370 nan 0.000 0.464 266 T N 1.331 115.677 114.554 -0.348 0.000 2.708 266 T HA -0.060 4.291 4.350 0.001 0.000 0.266 266 T C 2.257 176.929 174.700 -0.047 0.000 1.037 266 T CA 0.605 62.640 62.100 -0.107 0.000 1.146 266 T CB -0.235 68.520 68.868 -0.189 0.000 0.865 266 T HN 0.103 nan 8.240 nan 0.000 0.435 267 L N -0.137 120.991 121.223 -0.158 0.000 2.056 267 L HA -0.074 4.266 4.340 0.001 0.000 0.207 267 L C 2.591 179.393 176.870 -0.113 0.000 1.078 267 L CA 1.484 56.150 54.840 -0.290 0.000 0.749 267 L CB -0.634 41.157 42.059 -0.446 0.000 0.901 267 L HN 0.455 nan 8.230 nan 0.000 0.433 268 H N -1.030 117.979 119.070 -0.102 0.000 2.387 268 H HA -0.193 4.363 4.556 0.001 0.000 0.299 268 H C 2.548 177.958 175.328 0.137 0.000 1.090 268 H CA 1.268 57.327 56.048 0.018 0.000 1.332 268 H CB 0.406 30.173 29.762 0.009 0.000 1.386 268 H HN 0.241 nan 8.280 nan 0.000 0.516 269 S N -0.399 115.416 115.700 0.192 0.000 2.368 269 S HA -0.153 4.318 4.470 0.001 0.000 0.225 269 S C 2.292 177.111 174.600 0.366 0.000 1.030 269 S CA 1.545 59.919 58.200 0.290 0.000 0.999 269 S CB -0.246 63.291 63.200 0.561 0.000 0.844 269 S HN 0.483 nan 8.310 nan 0.000 0.459 270 S N 1.309 117.270 115.700 0.434 0.000 2.348 270 S HA -0.081 4.389 4.470 0.001 0.000 0.221 270 S C 1.886 176.667 174.600 0.301 0.000 1.033 270 S CA 1.392 59.843 58.200 0.419 0.000 1.010 270 S CB -0.494 62.976 63.200 0.450 0.000 0.891 270 S HN 0.606 nan 8.310 nan 0.000 0.442 271 K N 0.774 121.380 120.400 0.343 0.000 2.044 271 K HA -0.174 4.146 4.320 0.001 0.000 0.210 271 K C 2.178 178.934 176.600 0.261 0.000 1.049 271 K CA 1.346 57.873 56.287 0.400 0.000 0.927 271 K CB -0.078 32.710 32.500 0.481 0.000 0.713 271 K HN 0.172 nan 8.250 nan 0.000 0.443 272 Q N -0.073 119.862 119.800 0.225 0.000 2.230 272 Q HA -0.133 4.208 4.340 0.001 0.000 0.202 272 Q C 1.891 177.957 176.000 0.110 0.000 0.963 272 Q CA 1.047 56.933 55.803 0.139 0.000 0.866 272 Q CB -0.170 28.605 28.738 0.061 0.000 0.931 272 Q HN 0.343 nan 8.270 nan 0.000 0.452 273 M N -0.209 119.475 119.600 0.139 0.000 2.132 273 M HA -0.107 4.374 4.480 0.001 0.000 0.263 273 M C 1.843 178.253 176.300 0.184 0.000 1.065 273 M CA 1.218 56.612 55.300 0.158 0.000 1.122 273 M CB -0.233 32.364 32.600 -0.004 0.000 1.365 273 M HN -0.042 nan 8.290 nan 0.000 0.411 274 V N 0.325 120.319 119.914 0.134 0.000 2.270 274 V HA -0.186 3.935 4.120 0.001 0.000 0.245 274 V C 2.572 178.724 176.094 0.097 0.000 1.043 274 V CA 1.745 64.119 62.300 0.124 0.000 1.014 274 V CB -1.669 30.230 31.823 0.127 0.000 0.645 274 V HN 0.619 nan 8.190 nan 0.000 0.447 275 A N -0.215 122.655 122.820 0.083 0.000 1.948 275 A HA -0.200 4.120 4.320 0.001 0.000 0.220 275 A C 2.362 179.929 177.584 -0.027 0.000 1.177 275 A CA 2.420 54.482 52.037 0.041 0.000 0.636 275 A CB -0.689 18.345 19.000 0.056 0.000 0.815 275 A HN 0.364 nan 8.150 nan 0.000 0.449 276 V N -2.171 117.685 119.914 -0.096 0.000 2.407 276 V HA -0.103 4.018 4.120 0.001 0.000 0.245 276 V C 2.008 177.846 176.094 -0.426 0.000 1.041 276 V CA 1.679 63.784 62.300 -0.325 0.000 1.040 276 V CB -0.722 30.758 31.823 -0.572 0.000 0.671 276 V HN 0.562 nan 8.190 nan 0.000 0.455 277 F N -0.291 119.653 119.950 -0.010 0.000 2.746 277 F HA 0.131 4.658 4.527 0.001 0.000 0.297 277 F C 2.425 178.224 175.800 -0.002 0.000 1.113 277 F CA 0.376 58.368 58.000 -0.013 0.000 1.367 277 F CB -0.496 38.490 39.000 -0.023 0.000 1.111 277 F HN -0.047 nan 8.300 nan 0.000 0.590 278 S N 0.182 115.964 115.700 0.137 0.000 2.365 278 S HA -0.217 4.254 4.470 0.001 0.000 0.225 278 S C 1.501 176.145 174.600 0.073 0.000 1.039 278 S CA 1.869 60.125 58.200 0.095 0.000 1.033 278 S CB -0.477 62.763 63.200 0.067 0.000 0.887 278 S HN 0.552 nan 8.310 nan 0.000 0.447 279 D N 0.032 120.461 120.400 0.048 0.000 2.395 279 D HA 0.227 4.867 4.640 0.001 0.000 0.226 279 D C 0.207 176.529 176.300 0.036 0.000 1.146 279 D CA -0.042 53.978 54.000 0.034 0.000 0.830 279 D CB 0.181 40.989 40.800 0.013 0.000 0.958 279 D HN 0.074 nan 8.370 nan 0.000 0.501 280 K N 0.477 120.919 120.400 0.070 0.000 2.393 280 K HA 0.194 4.515 4.320 0.001 0.000 0.241 280 K C -0.077 176.579 176.600 0.094 0.000 1.055 280 K CA -0.889 55.446 56.287 0.080 0.000 0.951 280 K CB 0.448 33.027 32.500 0.132 0.000 1.285 280 K HN -0.142 nan 8.250 nan 0.000 0.500 281 D N 2.347 122.801 120.400 0.090 0.000 2.772 281 D HA -0.092 4.548 4.640 0.001 0.000 0.227 281 D C -1.406 174.960 176.300 0.111 0.000 1.114 281 D CA -0.516 53.538 54.000 0.090 0.000 0.832 281 D CB 0.766 41.623 40.800 0.096 0.000 1.154 281 D HN 0.158 nan 8.370 nan 0.000 0.514 282 P HA -0.200 nan 4.420 nan 0.000 0.218 282 P C 1.353 178.716 177.300 0.105 0.000 1.148 282 P CA 1.074 64.223 63.100 0.081 0.000 0.822 282 P CB 0.288 32.019 31.700 0.051 0.000 0.784 283 Q N -0.254 119.625 119.800 0.131 0.000 2.119 283 Q HA -0.077 4.264 4.340 0.001 0.000 0.201 283 Q C 2.242 178.481 176.000 0.397 0.000 0.972 283 Q CA 1.207 57.123 55.803 0.190 0.000 0.847 283 Q CB -0.274 28.523 28.738 0.100 0.000 0.903 283 Q HN 0.074 nan 8.270 nan 0.000 0.433 284 V N 0.849 121.000 119.914 0.395 0.000 2.237 284 V HA -0.305 3.815 4.120 0.001 0.000 0.245 284 V C 2.337 178.548 176.094 0.195 0.000 1.046 284 V CA 1.909 64.424 62.300 0.359 0.000 1.007 284 V CB -0.562 31.321 31.823 0.101 0.000 0.638 284 V HN 0.444 nan 8.190 nan 0.000 0.445 285 M N 0.810 120.485 119.600 0.125 0.000 2.195 285 M HA -0.204 4.276 4.480 0.001 0.000 0.260 285 M C 1.612 177.918 176.300 0.010 0.000 1.066 285 M CA 2.112 57.448 55.300 0.060 0.000 1.089 285 M CB -0.865 31.792 32.600 0.095 0.000 1.377 285 M HN 0.436 nan 8.290 nan 0.000 0.411 286 D N -1.296 119.133 120.400 0.049 0.000 2.097 286 D HA -0.119 4.521 4.640 0.001 0.000 0.197 286 D C 1.649 177.924 176.300 -0.043 0.000 0.984 286 D CA 1.901 55.906 54.000 0.008 0.000 0.826 286 D CB -0.216 40.607 40.800 0.039 0.000 0.973 286 D HN 0.396 nan 8.370 nan 0.000 0.460 287 T N 0.125 114.679 114.554 0.000 0.000 2.720 287 T HA -0.106 4.245 4.350 0.001 0.000 0.268 287 T C 2.077 176.614 174.700 -0.273 0.000 1.037 287 T CA 0.979 62.985 62.100 -0.156 0.000 1.144 287 T CB -0.264 68.426 68.868 -0.297 0.000 0.864 287 T HN 0.185 nan 8.240 nan 0.000 0.444 288 I N 0.496 120.926 120.570 -0.234 0.000 2.226 288 I HA -0.142 4.028 4.170 0.001 0.000 0.245 288 I C 2.714 178.653 176.117 -0.296 0.000 1.100 288 I CA 1.365 62.481 61.300 -0.306 0.000 1.374 288 I CB -0.283 37.497 38.000 -0.368 0.000 1.057 288 I HN 0.308 nan 8.210 nan 0.000 0.413 289 E N 0.009 120.045 120.200 -0.273 0.000 2.072 289 E HA -0.214 4.137 4.350 0.001 0.000 0.191 289 E C 2.379 178.680 176.600 -0.498 0.000 0.985 289 E CA 1.335 57.486 56.400 -0.415 0.000 0.801 289 E CB 0.023 29.540 29.700 -0.305 0.000 0.750 289 E HN 0.508 nan 8.360 nan 0.000 0.452 290 C N 0.203 119.340 119.300 -0.271 0.000 2.425 290 C HA -0.121 4.339 4.460 0.001 0.000 0.277 290 C C 2.360 177.269 174.990 -0.134 0.000 1.280 290 C CA 0.372 59.289 59.018 -0.168 0.000 1.744 290 C CB -1.034 26.628 27.740 -0.131 0.000 1.989 290 C HN 0.496 nan 8.230 nan 0.000 0.491 291 F N 1.063 120.823 119.950 -0.317 0.000 2.146 291 F HA -0.115 4.412 4.527 0.001 0.000 0.298 291 F C 2.284 177.997 175.800 -0.144 0.000 1.096 291 F CA 1.671 59.470 58.000 -0.335 0.000 1.275 291 F CB -0.450 38.198 39.000 -0.585 0.000 1.008 291 F HN 0.116 nan 8.300 nan 0.000 0.480 292 M N -0.622 118.795 119.600 -0.304 0.000 2.086 292 M HA -0.225 4.255 4.480 0.001 0.000 0.261 292 M C 2.263 178.672 176.300 0.181 0.000 1.067 292 M CA 2.084 57.222 55.300 -0.269 0.000 1.116 292 M CB -0.964 31.269 32.600 -0.611 0.000 1.348 292 M HN 0.285 nan 8.290 nan 0.000 0.407 293 H N -1.047 118.087 119.070 0.107 0.000 2.357 293 H HA -0.050 4.507 4.556 0.001 0.000 0.301 293 H C 2.285 177.781 175.328 0.279 0.000 1.082 293 H CA 0.760 56.985 56.048 0.295 0.000 1.342 293 H CB -0.270 29.592 29.762 0.168 0.000 1.389 293 H HN 0.477 nan 8.280 nan 0.000 0.511 294 G N 0.291 109.239 108.800 0.246 0.000 2.446 294 G HA2 -0.337 3.623 3.960 0.001 0.000 0.217 294 G HA3 -0.337 3.623 3.960 0.001 0.000 0.217 294 G C 1.449 176.518 174.900 0.281 0.000 1.168 294 G CA 0.804 46.047 45.100 0.238 0.000 0.771 294 G HN 0.378 nan 8.290 nan 0.000 0.551 295 Y N 1.014 121.266 120.300 -0.080 0.000 2.224 295 Y HA -0.105 4.446 4.550 0.001 0.000 0.289 295 Y C 2.909 179.004 175.900 0.326 0.000 1.146 295 Y CA 1.235 59.332 58.100 -0.006 0.000 1.182 295 Y CB -0.229 38.019 38.460 -0.353 0.000 0.983 295 Y HN 0.057 nan 8.280 nan 0.000 0.524 296 V N -1.148 118.953 119.914 0.312 0.000 2.379 296 V HA -0.265 3.855 4.120 0.001 0.000 0.245 296 V C 2.215 178.362 176.094 0.088 0.000 1.044 296 V CA 2.253 64.625 62.300 0.120 0.000 1.036 296 V CB -0.998 30.799 31.823 -0.042 0.000 0.664 296 V HN 0.397 nan 8.190 nan 0.000 0.453 297 T N -0.899 113.791 114.554 0.227 0.000 2.684 297 T HA -0.286 4.065 4.350 0.001 0.000 0.267 297 T C 1.448 176.293 174.700 0.242 0.000 1.036 297 T CA 2.118 64.364 62.100 0.244 0.000 1.148 297 T CB -0.422 68.639 68.868 0.322 0.000 0.863 297 T HN 0.727 nan 8.240 nan 0.000 0.436 298 W N 1.929 123.300 121.300 0.119 0.000 2.338 298 W HA -0.168 4.493 4.660 0.001 0.000 0.304 298 W C 2.240 178.674 176.519 -0.141 0.000 1.212 298 W CA 1.196 58.532 57.345 -0.015 0.000 1.264 298 W CB -0.635 28.748 29.460 -0.129 0.000 1.142 298 W HN 0.378 nan 8.180 nan 0.000 0.512 299 H N -0.104 118.711 119.070 -0.424 0.000 2.387 299 H HA -0.115 4.442 4.556 0.001 0.000 0.299 299 H C 2.256 177.358 175.328 -0.377 0.000 1.090 299 H CA 2.118 57.701 56.048 -0.775 0.000 1.332 299 H CB -0.587 28.739 29.762 -0.726 0.000 1.386 299 H HN 0.252 nan 8.280 nan 0.000 0.516 300 L N -0.598 120.557 121.223 -0.112 0.000 2.156 300 L HA -0.130 4.210 4.340 0.001 0.000 0.208 300 L C 2.562 179.315 176.870 -0.195 0.000 1.095 300 L CA 0.637 55.400 54.840 -0.129 0.000 0.770 300 L CB -0.040 41.877 42.059 -0.235 0.000 0.914 300 L HN 0.254 nan 8.230 nan 0.000 0.439 301 C N -1.541 117.668 119.300 -0.151 0.000 2.512 301 C HA 0.026 4.487 4.460 0.001 0.000 0.276 301 C C 1.180 176.133 174.990 -0.061 0.000 1.368 301 C CA -0.649 58.311 59.018 -0.097 0.000 1.755 301 C CB -0.438 27.322 27.740 0.033 0.000 2.008 301 C HN 0.353 nan 8.230 nan 0.000 0.511 302 D N 0.929 121.238 120.400 -0.151 0.000 2.343 302 D HA 0.066 4.706 4.640 0.001 0.000 0.255 302 D C 0.993 177.256 176.300 -0.062 0.000 1.187 302 D CA 0.027 53.943 54.000 -0.141 0.000 0.875 302 D CB 0.581 41.156 40.800 -0.375 0.000 1.136 302 D HN 0.338 nan 8.370 nan 0.000 0.469 303 R N 2.920 123.398 120.500 -0.038 0.000 2.159 303 R HA -0.168 4.173 4.340 0.001 0.000 0.237 303 R C 2.150 178.394 176.300 -0.094 0.000 1.131 303 R CA 0.706 56.793 56.100 -0.022 0.000 0.982 303 R CB -0.047 30.249 30.300 -0.007 0.000 0.868 303 R HN 0.506 nan 8.270 nan 0.000 0.453 304 R N 0.499 120.864 120.500 -0.225 0.000 2.133 304 R HA -0.220 4.120 4.340 0.001 0.000 0.247 304 R C 1.102 177.101 176.300 -0.501 0.000 1.151 304 R CA 1.825 57.676 56.100 -0.415 0.000 0.971 304 R CB -0.219 29.699 30.300 -0.636 0.000 0.866 304 R HN 0.276 nan 8.270 nan 0.000 0.447 305 Y N -0.106 120.138 120.300 -0.093 0.000 2.511 305 Y HA 0.201 4.751 4.550 0.001 0.000 0.279 305 Y C 0.608 176.550 175.900 0.070 0.000 1.157 305 Y CA 0.396 58.481 58.100 -0.024 0.000 1.300 305 Y CB 0.165 38.601 38.460 -0.040 0.000 1.052 305 Y HN 0.037 nan 8.280 nan 0.000 0.529 306 R N -0.345 120.240 120.500 0.142 0.000 3.610 306 R HA -0.252 4.088 4.340 0.001 0.000 0.274 306 R C 0.740 177.205 176.300 0.274 0.000 1.123 306 R CA 0.659 56.871 56.100 0.187 0.000 0.747 306 R CB -2.288 28.102 30.300 0.150 0.000 1.149 306 R HN 0.423 nan 8.270 nan 0.000 0.471 307 L N -0.088 121.303 121.223 0.280 0.000 2.275 307 L HA -0.160 4.181 4.340 0.001 0.000 0.215 307 L C 2.505 179.561 176.870 0.311 0.000 1.119 307 L CA 1.605 56.616 54.840 0.285 0.000 0.790 307 L CB -0.417 41.876 42.059 0.391 0.000 0.919 307 L HN 0.478 nan 8.230 nan 0.000 0.443 308 S N -0.329 115.569 115.700 0.329 0.000 2.387 308 S HA -0.259 4.212 4.470 0.001 0.000 0.230 308 S C 1.664 176.353 174.600 0.148 0.000 1.035 308 S CA 1.419 59.777 58.200 0.262 0.000 1.014 308 S CB -0.348 63.010 63.200 0.263 0.000 0.836 308 S HN 0.511 nan 8.310 nan 0.000 0.466 309 E N 1.159 121.429 120.200 0.117 0.000 2.051 309 E HA -0.052 4.298 4.350 0.001 0.000 0.192 309 E C 2.062 178.637 176.600 -0.042 0.000 0.991 309 E CA 1.538 57.972 56.400 0.056 0.000 0.799 309 E CB -0.383 29.396 29.700 0.132 0.000 0.748 309 E HN 0.589 nan 8.360 nan 0.000 0.449 310 I N 0.355 120.824 120.570 -0.167 0.000 2.361 310 I HA -0.273 3.898 4.170 0.001 0.000 0.251 310 I C 2.360 178.531 176.117 0.089 0.000 1.133 310 I CA 0.963 62.160 61.300 -0.172 0.000 1.413 310 I CB -0.251 37.584 38.000 -0.276 0.000 1.073 310 I HN 0.188 nan 8.210 nan 0.000 0.424 311 Y N 2.171 122.496 120.300 0.042 0.000 2.109 311 Y HA -0.269 4.281 4.550 0.001 0.000 0.285 311 Y C 2.270 178.117 175.900 -0.087 0.000 1.131 311 Y CA 1.753 59.823 58.100 -0.050 0.000 1.121 311 Y CB -0.318 37.725 38.460 -0.695 0.000 0.987 311 Y HN 0.029 nan 8.280 nan 0.000 0.495 312 E N 0.681 120.790 120.200 -0.151 0.000 2.533 312 E HA -0.125 4.226 4.350 0.001 0.000 0.203 312 E C 1.507 178.018 176.600 -0.148 0.000 1.101 312 E CA 0.650 56.929 56.400 -0.201 0.000 0.894 312 E CB -0.286 29.400 29.700 -0.024 0.000 0.843 312 E HN 0.520 nan 8.360 nan 0.000 0.552 313 K N -0.756 119.572 120.400 -0.120 0.000 2.412 313 K HA 0.060 4.381 4.320 0.001 0.000 0.202 313 K C 0.681 177.236 176.600 -0.076 0.000 1.102 313 K CA 0.775 57.016 56.287 -0.076 0.000 1.027 313 K CB 0.868 33.340 32.500 -0.046 0.000 0.931 313 K HN 0.133 nan 8.250 nan 0.000 0.557 314 V N -2.606 117.248 119.914 -0.101 0.000 3.276 314 V HA 0.239 4.359 4.120 0.001 0.000 0.319 314 V C 1.325 177.346 176.094 -0.122 0.000 1.476 314 V CA -0.388 61.874 62.300 -0.062 0.000 1.097 314 V CB 0.423 32.253 31.823 0.011 0.000 0.988 314 V HN 0.062 nan 8.190 nan 0.000 0.473 315 K N 2.584 122.809 120.400 -0.292 0.000 2.144 315 K HA -0.193 4.128 4.320 0.001 0.000 0.209 315 K C 0.505 176.985 176.600 -0.200 0.000 1.047 315 K CA 2.460 58.480 56.287 -0.444 0.000 0.927 315 K CB 0.137 32.323 32.500 -0.524 0.000 0.716 315 K HN 0.902 nan 8.250 nan 0.000 0.454 316 E N 0.330 120.455 120.200 -0.125 0.000 2.914 316 E HA 0.270 4.620 4.350 0.001 0.000 0.246 316 E C -1.413 175.163 176.600 -0.041 0.000 1.146 316 E CA -0.414 55.946 56.400 -0.066 0.000 0.803 316 E CB 1.346 31.011 29.700 -0.058 0.000 1.409 316 E HN 0.099 nan 8.360 nan 0.000 0.392 317 E N 2.233 122.418 120.200 -0.024 0.000 2.260 317 E HA 0.173 4.523 4.350 0.001 0.000 0.266 317 E C -0.185 176.417 176.600 0.004 0.000 0.887 317 E CA -0.823 55.571 56.400 -0.009 0.000 0.777 317 E CB 0.820 30.516 29.700 -0.005 0.000 1.205 317 E HN 0.098 nan 8.360 nan 0.000 0.414 318 K N 1.728 122.130 120.400 0.004 0.000 2.668 318 K HA 0.041 4.362 4.320 0.001 0.000 0.204 318 K C 0.560 177.169 176.600 0.015 0.000 1.016 318 K CA 0.173 56.465 56.287 0.009 0.000 1.131 318 K CB -0.803 31.699 32.500 0.005 0.000 0.891 318 K HN 0.550 nan 8.250 nan 0.000 0.499 319 T N -2.837 111.729 114.554 0.020 0.000 2.882 319 T HA 0.125 4.476 4.350 0.001 0.000 0.287 319 T C 1.315 176.037 174.700 0.036 0.000 1.014 319 T CA -0.674 61.441 62.100 0.025 0.000 1.049 319 T CB 2.040 70.923 68.868 0.025 0.000 1.001 319 T HN 0.243 nan 8.240 nan 0.000 0.525 320 E N 0.815 121.037 120.200 0.037 0.000 2.017 320 E HA -0.198 4.152 4.350 0.001 0.000 0.193 320 E C 1.330 177.972 176.600 0.070 0.000 0.997 320 E CA 1.534 57.961 56.400 0.046 0.000 0.804 320 E CB -0.138 29.587 29.700 0.041 0.000 0.757 320 E HN 0.746 nan 8.360 nan 0.000 0.448 321 D N 0.621 121.067 120.400 0.076 0.000 2.103 321 D HA -0.227 4.413 4.640 0.001 0.000 0.190 321 D C 1.929 178.319 176.300 0.150 0.000 0.997 321 D CA 1.598 55.662 54.000 0.107 0.000 0.833 321 D CB -0.683 40.162 40.800 0.076 0.000 0.961 321 D HN 0.341 nan 8.370 nan 0.000 0.447 322 A N 1.210 124.100 122.820 0.117 0.000 1.896 322 A HA -0.323 3.997 4.320 0.001 0.000 0.220 322 A C 2.153 179.860 177.584 0.206 0.000 1.206 322 A CA 2.369 54.499 52.037 0.155 0.000 0.647 322 A CB -0.916 18.134 19.000 0.084 0.000 0.828 322 A HN 0.349 nan 8.150 nan 0.000 0.455 323 Q N -0.695 119.181 119.800 0.127 0.000 2.124 323 Q HA -0.182 4.158 4.340 0.001 0.000 0.202 323 Q C 2.132 178.192 176.000 0.100 0.000 0.977 323 Q CA 1.630 57.491 55.803 0.098 0.000 0.850 323 Q CB -0.242 28.526 28.738 0.050 0.000 0.901 323 Q HN 0.691 nan 8.270 nan 0.000 0.429 324 K N 0.246 120.712 120.400 0.109 0.000 2.057 324 K HA -0.148 4.173 4.320 0.001 0.000 0.207 324 K C 1.866 178.581 176.600 0.191 0.000 1.049 324 K CA 1.248 57.568 56.287 0.056 0.000 0.931 324 K CB -0.230 32.337 32.500 0.112 0.000 0.714 324 K HN 0.086 nan 8.250 nan 0.000 0.440 325 F N 1.548 121.618 119.950 0.199 0.000 2.075 325 F HA -0.275 4.252 4.527 0.001 0.000 0.297 325 F C 2.017 178.009 175.800 0.320 0.000 1.113 325 F CA 1.315 59.490 58.000 0.291 0.000 1.218 325 F CB -0.560 38.559 39.000 0.198 0.000 0.984 325 F HN -0.000 nan 8.300 nan 0.000 0.472 326 C N 0.844 120.258 119.300 0.190 0.000 2.422 326 C HA -0.141 4.319 4.460 0.001 0.000 0.279 326 C C 2.741 177.818 174.990 0.144 0.000 1.305 326 C CA 1.008 60.148 59.018 0.204 0.000 1.757 326 C CB -1.277 26.636 27.740 0.289 0.000 1.962 326 C HN 0.468 nan 8.230 nan 0.000 0.499 327 K N 0.021 120.462 120.400 0.068 0.000 2.025 327 K HA -0.082 4.239 4.320 0.001 0.000 0.207 327 K C 1.793 178.404 176.600 0.019 0.000 1.049 327 K CA 1.428 57.710 56.287 -0.009 0.000 0.933 327 K CB -0.282 32.134 32.500 -0.140 0.000 0.714 327 K HN 0.371 nan 8.250 nan 0.000 0.438 328 F N 0.079 120.055 119.950 0.043 0.000 2.095 328 F HA -0.240 4.288 4.527 0.001 0.000 0.298 328 F C 2.355 178.156 175.800 0.002 0.000 1.104 328 F CA 1.255 59.296 58.000 0.067 0.000 1.232 328 F CB -0.959 38.053 39.000 0.020 0.000 0.987 328 F HN 0.127 nan 8.300 nan 0.000 0.475 329 Y N 1.023 121.254 120.300 -0.114 0.000 2.165 329 Y HA -0.250 4.301 4.550 0.001 0.000 0.286 329 Y C 2.282 178.047 175.900 -0.225 0.000 1.155 329 Y CA 2.040 59.958 58.100 -0.304 0.000 1.164 329 Y CB -0.615 37.455 38.460 -0.649 0.000 0.978 329 Y HN 0.160 nan 8.280 nan 0.000 0.513 330 E N -0.344 119.910 120.200 0.089 0.000 2.110 330 E HA -0.257 4.094 4.350 0.001 0.000 0.193 330 E C 2.202 178.809 176.600 0.012 0.000 0.988 330 E CA 1.477 57.905 56.400 0.048 0.000 0.804 330 E CB -0.153 29.593 29.700 0.077 0.000 0.745 330 E HN 0.634 nan 8.360 nan 0.000 0.458 331 Q N 0.119 119.950 119.800 0.053 0.000 2.050 331 Q HA -0.192 4.149 4.340 0.001 0.000 0.202 331 Q C 2.314 178.327 176.000 0.022 0.000 0.980 331 Q CA 1.398 57.231 55.803 0.051 0.000 0.840 331 Q CB -0.226 28.590 28.738 0.131 0.000 0.898 331 Q HN 0.275 nan 8.270 nan 0.000 0.424 332 A N 1.305 124.152 122.820 0.045 0.000 1.865 332 A HA -0.204 4.117 4.320 0.001 0.000 0.217 332 A C 2.360 179.887 177.584 -0.093 0.000 1.191 332 A CA 1.854 53.889 52.037 -0.004 0.000 0.623 332 A CB -1.078 17.868 19.000 -0.091 0.000 0.826 332 A HN 0.428 nan 8.150 nan 0.000 0.444 333 A N 0.194 122.903 122.820 -0.185 0.000 1.917 333 A HA -0.264 4.056 4.320 0.001 0.000 0.219 333 A C 1.908 179.459 177.584 -0.054 0.000 1.182 333 A CA 1.941 53.895 52.037 -0.137 0.000 0.633 333 A CB -0.796 18.125 19.000 -0.132 0.000 0.819 333 A HN 0.593 nan 8.150 nan 0.000 0.448 334 N N -0.230 118.445 118.700 -0.043 0.000 2.205 334 N HA -0.147 4.593 4.740 0.001 0.000 0.186 334 N C 1.605 177.086 175.510 -0.049 0.000 1.015 334 N CA 2.149 55.180 53.050 -0.031 0.000 0.862 334 N CB -0.181 38.290 38.487 -0.027 0.000 0.986 334 N HN 0.603 nan 8.380 nan 0.000 0.429 335 V N -4.531 115.338 119.914 -0.075 0.000 3.484 335 V HA 0.439 4.559 4.120 0.001 0.000 0.252 335 V C 1.956 177.954 176.094 -0.159 0.000 1.282 335 V CA 0.884 63.104 62.300 -0.133 0.000 1.104 335 V CB 0.111 31.829 31.823 -0.176 0.000 0.868 335 V HN 0.079 nan 8.190 nan 0.000 0.457 336 G N 0.542 109.301 108.800 -0.067 0.000 2.545 336 G HA2 0.335 4.295 3.960 0.001 0.000 0.212 336 G HA3 0.335 4.295 3.960 0.001 0.000 0.212 336 G C 0.900 175.910 174.900 0.183 0.000 1.144 336 G CA 0.539 45.707 45.100 0.114 0.000 0.813 336 G HN 0.811 nan 8.290 nan 0.000 0.531 337 A N 0.747 123.609 122.820 0.069 0.000 2.444 337 A HA 0.550 4.871 4.320 0.001 0.000 0.287 337 A C -0.679 176.970 177.584 0.109 0.000 1.195 337 A CA 0.073 52.156 52.037 0.077 0.000 0.858 337 A CB 0.044 19.063 19.000 0.031 0.000 1.117 337 A HN 0.332 nan 8.150 nan 0.000 0.521 338 V N 2.580 122.597 119.914 0.171 0.000 2.623 338 V HA 0.328 4.448 4.120 0.001 0.000 0.304 338 V C 0.457 176.712 176.094 0.267 0.000 1.054 338 V CA -0.683 61.744 62.300 0.211 0.000 0.882 338 V CB 1.827 33.796 31.823 0.243 0.000 1.002 338 V HN 0.886 nan 8.190 nan 0.000 0.424 339 S N 5.143 120.962 115.700 0.198 0.000 2.533 339 S HA 0.214 4.684 4.470 0.001 0.000 0.282 339 S C -1.324 173.359 174.600 0.137 0.000 1.304 339 S CA -0.693 57.590 58.200 0.138 0.000 1.063 339 S CB 1.123 64.366 63.200 0.072 0.000 0.881 339 S HN 0.622 nan 8.310 nan 0.000 0.493 340 P HA -0.107 nan 4.420 nan 0.000 0.221 340 P C 1.422 178.426 177.300 -0.494 0.000 1.145 340 P CA 1.143 63.966 63.100 -0.462 0.000 0.795 340 P CB -0.058 31.404 31.700 -0.397 0.000 0.775 341 S N -0.882 114.710 115.700 -0.181 0.000 2.507 341 S HA -0.129 4.341 4.470 0.001 0.000 0.235 341 S C 1.595 176.207 174.600 0.020 0.000 0.988 341 S CA 0.899 59.041 58.200 -0.096 0.000 0.944 341 S CB -0.923 62.229 63.200 -0.081 0.000 0.762 341 S HN 0.297 nan 8.310 nan 0.000 0.526 342 E N 0.003 120.263 120.200 0.101 0.000 2.442 342 E HA 0.051 4.401 4.350 0.001 0.000 0.195 342 E C 1.452 178.337 176.600 0.476 0.000 1.030 342 E CA 0.712 57.267 56.400 0.258 0.000 0.869 342 E CB 0.010 29.873 29.700 0.271 0.000 0.857 342 E HN 0.975 nan 8.360 nan 0.000 0.505 343 W N -1.339 120.090 121.300 0.215 0.000 3.900 343 W HA 0.424 5.085 4.660 0.001 0.000 0.186 343 W C 0.262 176.628 176.519 -0.254 0.000 1.082 343 W CA -0.060 57.331 57.345 0.075 0.000 1.537 343 W CB -0.019 29.499 29.460 0.097 0.000 0.639 343 W HN -0.134 nan 8.180 nan 0.000 0.912 344 A N 2.696 124.829 122.820 -1.145 0.000 2.922 344 A HA 0.510 4.830 4.320 0.001 0.000 0.298 344 A C -1.135 175.860 177.584 -0.981 0.000 1.588 344 A CA 0.205 51.203 52.037 -1.732 0.000 1.288 344 A CB -1.703 16.096 19.000 -2.001 0.000 1.130 344 A HN 0.439 nan 8.150 nan 0.000 0.557 345 Y N -0.348 119.644 120.300 -0.513 0.000 2.604 345 Y HA 0.730 5.280 4.550 0.001 0.000 0.331 345 Y C -3.265 172.767 175.900 0.220 0.000 1.158 345 Y CA -2.818 55.228 58.100 -0.090 0.000 1.056 345 Y CB 0.617 39.025 38.460 -0.086 0.000 1.330 345 Y HN 0.255 nan 8.280 nan 0.000 0.457 346 P HA 0.335 nan 4.420 nan 0.000 0.279 346 P C -2.761 174.655 177.300 0.193 0.000 1.276 346 P CA -1.653 61.592 63.100 0.242 0.000 0.801 346 P CB 0.829 32.629 31.700 0.166 0.000 1.127 347 P HA -0.013 nan 4.420 nan 0.000 0.269 347 P C 1.291 178.637 177.300 0.077 0.000 1.209 347 P CA -0.038 63.125 63.100 0.105 0.000 0.776 347 P CB 0.568 32.289 31.700 0.037 0.000 0.876 348 V N 2.651 122.608 119.914 0.072 0.000 2.324 348 V HA -0.320 3.800 4.120 0.001 0.000 0.250 348 V C 2.673 178.754 176.094 -0.022 0.000 1.060 348 V CA 2.908 65.203 62.300 -0.008 0.000 1.042 348 V CB -1.782 30.033 31.823 -0.014 0.000 0.650 348 V HN 0.693 nan 8.190 nan 0.000 0.450 349 A N -0.655 122.159 122.820 -0.009 0.000 1.908 349 A HA -0.350 3.970 4.320 0.001 0.000 0.218 349 A C 2.286 179.861 177.584 -0.016 0.000 1.181 349 A CA 2.335 54.364 52.037 -0.014 0.000 0.627 349 A CB -0.591 18.403 19.000 -0.011 0.000 0.818 349 A HN 0.652 nan 8.150 nan 0.000 0.445 350 Q N -0.401 119.393 119.800 -0.010 0.000 2.084 350 Q HA -0.115 4.225 4.340 0.001 0.000 0.202 350 Q C 1.931 177.914 176.000 -0.028 0.000 0.978 350 Q CA 1.525 57.322 55.803 -0.009 0.000 0.844 350 Q CB -0.235 28.508 28.738 0.007 0.000 0.898 350 Q HN 0.682 nan 8.270 nan 0.000 0.426 351 L N 0.090 121.278 121.223 -0.058 0.000 2.141 351 L HA -0.084 4.257 4.340 0.001 0.000 0.209 351 L C 2.540 179.362 176.870 -0.079 0.000 1.094 351 L CA 0.746 55.520 54.840 -0.109 0.000 0.763 351 L CB -0.525 41.387 42.059 -0.245 0.000 0.908 351 L HN 0.300 nan 8.230 nan 0.000 0.437 352 A N 0.333 123.118 122.820 -0.058 0.000 1.898 352 A HA -0.245 4.075 4.320 0.001 0.000 0.216 352 A C 2.074 179.642 177.584 -0.026 0.000 1.181 352 A CA 1.995 54.008 52.037 -0.040 0.000 0.620 352 A CB -0.797 18.186 19.000 -0.028 0.000 0.819 352 A HN 0.538 nan 8.150 nan 0.000 0.442 353 N N -0.478 118.210 118.700 -0.021 0.000 2.080 353 N HA -0.082 4.658 4.740 0.001 0.000 0.189 353 N C 0.737 176.241 175.510 -0.011 0.000 1.036 353 N CA 0.973 54.015 53.050 -0.013 0.000 0.846 353 N CB -0.248 38.233 38.487 -0.010 0.000 1.015 353 N HN 0.223 nan 8.380 nan 0.000 0.423 354 V N 0.000 119.907 119.914 -0.012 0.000 2.409 354 V HA 0.000 4.120 4.120 0.001 0.000 0.244 354 V CA 0.000 62.297 62.300 -0.006 0.000 1.235 354 V CB 0.000 31.820 31.823 -0.005 0.000 1.184 354 V HN 0.000 nan 8.190 nan 0.000 0.556