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 2f6q_1_B DATA FIRST_RESID 109 DATA SEQUENCE FETLVVTSED GITKIXFNRP KKKNAINTEX YHEIXRALKA ASKDDSIITV DATA SEQUENCE LTGNGDYYSS GNDLTNFTDI PPGGVEEKAK NNAVLLREFV GCFIDFPKPL DATA SEQUENCE IAVVNGPAVG ISVTLLGLFD AVYASDRATF HTPFSHLGQS PEGCSSYTFP DATA SEQUENCE KIXSPAKATE XLIFGKKLTA GEACAQGLVT EVFPDSTFQK EVWTRLKAFA DATA SEQUENCE KLPPNALRIS KEVIRKRERE KLHAVNAEEC NVLQGRWLSD ECTNAVVNFL DATA SEQUENCE SR 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 109 F HA 0.000 nan 4.527 nan 0.000 0.279 109 F C 0.000 175.824 175.800 0.039 0.000 0.967 109 F CA 0.000 58.027 58.000 0.045 0.000 1.383 109 F CB 0.000 39.034 39.000 0.057 0.000 1.145 110 E N -0.000 120.322 120.200 0.205 0.000 2.122 110 E HA -0.078 4.271 4.350 -0.000 0.000 0.190 110 E C 1.635 178.310 176.600 0.126 0.000 0.977 110 E CA 1.833 58.309 56.400 0.126 0.000 0.820 110 E CB 0.083 29.833 29.700 0.083 0.000 0.770 110 E HN 0.777 nan 8.360 nan 0.000 0.462 111 T N -2.047 112.596 114.554 0.149 0.000 3.054 111 T HA 0.409 4.758 4.350 -0.000 0.000 0.255 111 T C 0.514 175.281 174.700 0.112 0.000 1.035 111 T CA -0.357 61.808 62.100 0.108 0.000 0.941 111 T CB -0.186 68.730 68.868 0.081 0.000 1.026 111 T HN 0.211 nan 8.240 nan 0.000 0.533 112 L N 0.553 121.846 121.223 0.117 0.000 2.309 112 L HA 0.795 5.135 4.340 -0.000 0.000 0.261 112 L C -1.122 175.765 176.870 0.028 0.000 1.021 112 L CA -1.610 53.244 54.840 0.023 0.000 0.823 112 L CB 2.606 44.564 42.059 -0.168 0.000 1.366 112 L HN -0.184 nan 8.230 nan 0.000 0.423 113 V N 1.963 121.864 119.914 -0.022 0.000 2.407 113 V HA 0.432 4.552 4.120 -0.000 0.000 0.291 113 V C -0.470 175.590 176.094 -0.057 0.000 1.018 113 V CA -0.566 61.735 62.300 0.001 0.000 0.842 113 V CB 2.049 33.880 31.823 0.012 0.000 0.996 113 V HN 0.398 nan 8.190 nan 0.000 0.426 114 V N 4.784 124.676 119.914 -0.036 0.000 2.409 114 V HA 0.774 4.894 4.120 -0.000 0.000 0.291 114 V C 0.225 176.334 176.094 0.026 0.000 1.020 114 V CA -0.242 62.026 62.300 -0.054 0.000 0.848 114 V CB 1.896 33.644 31.823 -0.126 0.000 0.990 114 V HN 1.026 nan 8.190 nan 0.000 0.430 115 T N 0.765 115.329 114.554 0.016 0.000 2.865 115 T HA 0.792 5.142 4.350 -0.000 0.000 0.294 115 T C -0.655 174.066 174.700 0.035 0.000 1.119 115 T CA -0.888 61.225 62.100 0.023 0.000 1.007 115 T CB 2.122 70.985 68.868 -0.008 0.000 1.225 115 T HN 0.585 nan 8.240 nan 0.000 0.515 116 S N 0.390 116.111 115.700 0.034 0.000 2.649 116 S HA 0.660 5.130 4.470 -0.000 0.000 0.274 116 S C -1.568 173.055 174.600 0.038 0.000 1.176 116 S CA -0.041 58.189 58.200 0.050 0.000 0.988 116 S CB 0.896 64.131 63.200 0.059 0.000 1.071 116 S HN 1.356 nan 8.310 nan 0.000 0.478 117 E N 2.460 122.689 120.200 0.048 0.000 2.388 117 E HA 0.470 4.820 4.350 -0.000 0.000 0.280 117 E C -1.156 175.480 176.600 0.060 0.000 1.019 117 E CA -0.501 55.920 56.400 0.035 0.000 0.806 117 E CB 0.542 30.242 29.700 0.001 0.000 1.246 117 E HN 0.607 nan 8.360 nan 0.000 0.443 118 D N 0.151 120.580 120.400 0.049 0.000 2.911 118 D HA -0.200 4.440 4.640 -0.000 0.000 0.227 118 D C 1.077 177.425 176.300 0.080 0.000 1.164 118 D CA 2.914 56.950 54.000 0.060 0.000 0.782 118 D CB -1.581 39.260 40.800 0.068 0.000 1.094 118 D HN 2.057 nan 8.370 nan 0.000 0.425 119 G N -0.774 108.072 108.800 0.076 0.000 2.143 119 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.249 119 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.249 119 G C 0.257 175.221 174.900 0.107 0.000 0.981 119 G CA 0.333 45.482 45.100 0.082 0.000 0.665 119 G HN 0.527 nan 8.290 nan 0.000 0.528 120 I N 1.226 121.874 120.570 0.130 0.000 2.436 120 I HA 0.374 4.544 4.170 -0.000 0.000 0.289 120 I C 0.083 176.293 176.117 0.155 0.000 1.010 120 I CA -0.743 60.658 61.300 0.168 0.000 1.098 120 I CB 2.190 40.351 38.000 0.268 0.000 1.266 120 I HN -0.013 nan 8.210 nan 0.000 0.434 121 T N 5.670 120.308 114.554 0.140 0.000 2.771 121 T HA 0.238 4.588 4.350 -0.000 0.000 0.291 121 T C -0.172 174.607 174.700 0.131 0.000 0.954 121 T CA -0.490 61.680 62.100 0.117 0.000 1.045 121 T CB 0.835 69.763 68.868 0.101 0.000 0.917 121 T HN 0.407 nan 8.240 nan 0.000 0.484 122 K N 4.189 124.661 120.400 0.120 0.000 2.265 122 K HA 0.546 4.866 4.320 -0.000 0.000 0.267 122 K C -0.689 175.921 176.600 0.017 0.000 0.994 122 K CA -0.541 55.825 56.287 0.132 0.000 0.860 122 K CB 0.613 33.208 32.500 0.158 0.000 1.099 122 K HN 0.524 nan 8.250 nan 0.000 0.448 126 N N 1.605 120.407 118.700 0.170 0.000 2.672 126 N HA 0.327 5.067 4.740 -0.000 0.000 0.295 126 N C -1.040 174.513 175.510 0.071 0.000 1.924 126 N CA -0.321 52.788 53.050 0.098 0.000 0.851 126 N CB 0.398 38.929 38.487 0.073 0.000 1.281 126 N HN 0.637 nan 8.380 nan 0.000 0.494 127 R N 0.728 121.263 120.500 0.058 0.000 2.835 127 R HA 0.286 4.625 4.340 -0.000 0.000 0.290 127 R C -1.786 174.522 176.300 0.013 0.000 1.410 127 R CA -1.303 54.809 56.100 0.021 0.000 1.590 127 R CB 1.070 31.363 30.300 -0.011 0.000 1.288 127 R HN 0.195 nan 8.270 nan 0.000 0.637 128 P HA -0.251 nan 4.420 nan 0.000 0.217 128 P C 1.258 178.564 177.300 0.011 0.000 1.148 128 P CA 1.601 64.726 63.100 0.041 0.000 0.828 128 P CB 0.299 32.033 31.700 0.058 0.000 0.783 129 K N 0.538 120.939 120.400 0.002 0.000 2.504 129 K HA -0.040 4.280 4.320 -0.000 0.000 0.195 129 K C 1.694 178.270 176.600 -0.039 0.000 1.036 129 K CA 1.097 57.377 56.287 -0.010 0.000 0.984 129 K CB -0.861 31.637 32.500 -0.002 0.000 0.788 129 K HN 0.297 nan 8.250 nan 0.000 0.488 130 K N -0.138 120.227 120.400 -0.058 0.000 2.646 130 K HA 0.175 4.495 4.320 -0.000 0.000 0.206 130 K C -0.646 175.856 176.600 -0.163 0.000 1.069 130 K CA -0.283 55.949 56.287 -0.092 0.000 1.067 130 K CB 0.493 32.953 32.500 -0.067 0.000 0.807 130 K HN 0.292 nan 8.250 nan 0.000 0.482 131 K N 1.248 121.521 120.400 -0.212 0.000 3.016 131 K HA -0.218 4.102 4.320 -0.000 0.000 0.262 131 K C -0.651 175.825 176.600 -0.208 0.000 1.043 131 K CA 0.571 56.622 56.287 -0.394 0.000 0.761 131 K CB -1.349 30.621 32.500 -0.882 0.000 1.230 131 K HN 0.391 nan 8.250 nan 0.000 0.485 132 N N -2.353 116.289 118.700 -0.095 0.000 2.710 132 N HA -0.235 4.505 4.740 -0.000 0.000 0.249 132 N C 0.011 175.402 175.510 -0.197 0.000 1.059 132 N CA 1.339 54.336 53.050 -0.088 0.000 0.720 132 N CB -1.270 37.217 38.487 -0.000 0.000 0.983 132 N HN 0.635 nan 8.380 nan 0.000 0.544 133 A N 0.175 122.887 122.820 -0.180 0.000 2.531 133 A HA 0.284 4.604 4.320 -0.000 0.000 0.236 133 A C 0.901 178.341 177.584 -0.240 0.000 1.062 133 A CA 0.120 52.042 52.037 -0.191 0.000 0.760 133 A CB 0.184 19.103 19.000 -0.134 0.000 0.995 133 A HN 0.355 nan 8.150 nan 0.000 0.501 134 I N 3.742 124.119 120.570 -0.321 0.000 2.281 134 I HA 0.112 4.281 4.170 -0.000 0.000 0.293 134 I C 0.236 176.121 176.117 -0.388 0.000 1.085 134 I CA -0.604 60.394 61.300 -0.503 0.000 1.257 134 I CB -0.074 37.422 38.000 -0.840 0.000 1.430 134 I HN 0.800 nan 8.210 nan 0.000 0.489 135 N N 3.502 122.058 118.700 -0.240 0.000 2.413 135 N HA 0.189 4.929 4.740 -0.000 0.000 0.266 135 N C 0.820 176.330 175.510 -0.001 0.000 1.238 135 N CA -0.587 52.407 53.050 -0.094 0.000 0.972 135 N CB 0.145 38.601 38.487 -0.051 0.000 1.210 135 N HN 0.343 nan 8.380 nan 0.000 0.547 136 T N -0.743 113.866 114.554 0.092 0.000 2.665 136 T HA -0.239 4.111 4.350 -0.000 0.000 0.268 136 T C 0.753 175.609 174.700 0.260 0.000 1.035 136 T CA 1.902 64.118 62.100 0.193 0.000 1.151 136 T CB -0.656 68.266 68.868 0.091 0.000 0.862 136 T HN 0.805 nan 8.240 nan 0.000 0.438 140 H N 1.337 120.548 119.070 0.234 0.000 2.353 140 H HA -0.074 4.482 4.556 -0.000 0.000 0.300 140 H C 1.261 176.738 175.328 0.249 0.000 1.090 140 H CA 2.005 58.183 56.048 0.217 0.000 1.327 140 H CB 0.096 29.945 29.762 0.146 0.000 1.383 140 H HN 0.531 nan 8.280 nan 0.000 0.508 141 E N 0.653 121.074 120.200 0.368 0.000 2.110 141 E HA -0.072 4.278 4.350 -0.000 0.000 0.193 141 E C 1.085 177.855 176.600 0.284 0.000 0.988 141 E CA 0.204 56.845 56.400 0.402 0.000 0.804 141 E CB 0.145 30.082 29.700 0.395 0.000 0.745 141 E HN 0.323 nan 8.360 nan 0.000 0.458 145 A N 1.691 124.632 122.820 0.202 0.000 1.908 145 A HA -0.065 4.255 4.320 -0.000 0.000 0.218 145 A C 1.876 179.478 177.584 0.030 0.000 1.181 145 A CA 1.494 53.535 52.037 0.005 0.000 0.627 145 A CB -0.557 18.264 19.000 -0.298 0.000 0.818 145 A HN 0.289 nan 8.150 nan 0.000 0.445 146 L N -0.808 120.413 121.223 -0.003 0.000 2.093 146 L HA -0.166 4.173 4.340 -0.000 0.000 0.208 146 L C 3.211 180.183 176.870 0.170 0.000 1.085 146 L CA 1.560 56.410 54.840 0.017 0.000 0.755 146 L CB -0.681 41.265 42.059 -0.188 0.000 0.904 146 L HN 0.526 nan 8.230 nan 0.000 0.435 147 K N 0.559 121.031 120.400 0.120 0.000 2.009 147 K HA -0.142 4.178 4.320 -0.000 0.000 0.210 147 K C 2.243 178.908 176.600 0.108 0.000 1.049 147 K CA 1.692 58.044 56.287 0.108 0.000 0.929 147 K CB -1.434 31.127 32.500 0.102 0.000 0.714 147 K HN 0.408 nan 8.250 nan 0.000 0.440 148 A N 0.987 123.886 122.820 0.132 0.000 1.908 148 A HA 0.177 4.497 4.320 -0.000 0.000 0.218 148 A C 2.784 180.436 177.584 0.115 0.000 1.181 148 A CA 2.458 54.570 52.037 0.125 0.000 0.627 148 A CB -0.904 18.200 19.000 0.173 0.000 0.818 148 A HN 1.032 nan 8.150 nan 0.000 0.445 149 A N 0.185 123.094 122.820 0.147 0.000 1.969 149 A HA -0.035 4.285 4.320 -0.000 0.000 0.218 149 A C 2.420 180.096 177.584 0.152 0.000 1.169 149 A CA 2.041 54.186 52.037 0.180 0.000 0.635 149 A CB -0.902 18.238 19.000 0.233 0.000 0.810 149 A HN 1.045 nan 8.150 nan 0.000 0.445 150 S N -0.489 115.269 115.700 0.096 0.000 2.474 150 S HA -0.081 4.389 4.470 -0.000 0.000 0.235 150 S C 1.412 175.947 174.600 -0.109 0.000 0.997 150 S CA 1.482 59.575 58.200 -0.177 0.000 0.949 150 S CB -0.174 62.892 63.200 -0.223 0.000 0.766 150 S HN 0.628 nan 8.310 nan 0.000 0.517 151 K N 0.981 121.367 120.400 -0.023 0.000 2.402 151 K HA 0.158 4.478 4.320 -0.000 0.000 0.203 151 K C -0.094 176.511 176.600 0.008 0.000 1.077 151 K CA 0.217 56.495 56.287 -0.014 0.000 1.051 151 K CB 0.315 32.815 32.500 0.000 0.000 0.907 151 K HN 0.568 nan 8.250 nan 0.000 0.554 152 D N 0.886 121.304 120.400 0.029 0.000 2.414 152 D HA -0.090 4.550 4.640 -0.000 0.000 0.251 152 D C 0.540 176.858 176.300 0.030 0.000 1.252 152 D CA -0.143 53.880 54.000 0.039 0.000 0.999 152 D CB 0.523 41.359 40.800 0.060 0.000 1.093 152 D HN -0.007 nan 8.370 nan 0.000 0.515 153 D N -1.657 118.764 120.400 0.034 0.000 2.328 153 D HA -0.023 4.617 4.640 -0.000 0.000 0.226 153 D C 0.102 176.426 176.300 0.040 0.000 1.066 153 D CA -0.362 53.656 54.000 0.030 0.000 0.861 153 D CB -0.642 40.174 40.800 0.028 0.000 0.912 153 D HN 0.296 nan 8.370 nan 0.000 0.521 154 S N -0.466 115.266 115.700 0.054 0.000 2.603 154 S HA 0.222 4.692 4.470 -0.000 0.000 0.268 154 S C 0.808 175.447 174.600 0.065 0.000 1.317 154 S CA -0.798 57.444 58.200 0.070 0.000 1.012 154 S CB 1.455 64.712 63.200 0.094 0.000 0.926 154 S HN 0.049 nan 8.310 nan 0.000 0.539 155 I N 0.200 120.814 120.570 0.074 0.000 3.939 155 I HA 0.443 4.613 4.170 -0.000 0.000 0.313 155 I C -0.650 175.522 176.117 0.093 0.000 1.274 155 I CA -0.199 61.142 61.300 0.067 0.000 1.301 155 I CB -0.000 38.035 38.000 0.059 0.000 1.105 155 I HN 0.577 nan 8.210 nan 0.000 0.427 156 I N 0.556 121.197 120.570 0.119 0.000 2.569 156 I HA 0.352 4.522 4.170 -0.000 0.000 0.296 156 I C -0.257 175.951 176.117 0.151 0.000 1.028 156 I CA -0.423 60.961 61.300 0.140 0.000 1.082 156 I CB 1.498 39.585 38.000 0.144 0.000 1.264 156 I HN -0.122 nan 8.210 nan 0.000 0.429 157 T N 4.937 119.587 114.554 0.160 0.000 2.807 157 T HA 0.638 4.987 4.350 -0.000 0.000 0.279 157 T C -0.266 174.470 174.700 0.061 0.000 0.993 157 T CA -0.445 61.720 62.100 0.110 0.000 0.970 157 T CB 2.053 70.980 68.868 0.098 0.000 0.950 157 T HN 0.234 nan 8.240 nan 0.000 0.441 158 V N 4.044 124.007 119.914 0.081 0.000 2.555 158 V HA 0.568 4.688 4.120 -0.000 0.000 0.302 158 V C -0.672 175.486 176.094 0.107 0.000 1.038 158 V CA -0.874 61.494 62.300 0.113 0.000 0.887 158 V CB 1.848 33.738 31.823 0.113 0.000 0.991 158 V HN 0.661 nan 8.190 nan 0.000 0.434 159 L N 4.266 125.600 121.223 0.186 0.000 2.322 159 L HA 0.872 5.212 4.340 -0.000 0.000 0.281 159 L C -0.121 176.839 176.870 0.149 0.000 1.014 159 L CA 0.778 55.679 54.840 0.101 0.000 0.815 159 L CB 1.894 44.158 42.059 0.342 0.000 1.247 159 L HN 0.856 nan 8.230 nan 0.000 0.421 160 T N 2.251 116.731 114.554 -0.124 0.000 2.762 160 T HA 0.797 5.147 4.350 -0.000 0.000 0.301 160 T C -0.869 173.709 174.700 -0.203 0.000 1.299 160 T CA -0.113 62.045 62.100 0.097 0.000 1.005 160 T CB 1.380 70.402 68.868 0.257 0.000 1.377 160 T HN 0.798 nan 8.240 nan 0.000 0.504 161 G N 1.383 110.262 108.800 0.132 0.000 2.453 161 G HA2 0.543 4.503 3.960 -0.000 0.000 0.323 161 G HA3 0.543 4.503 3.960 -0.000 0.000 0.323 161 G C -1.013 173.988 174.900 0.168 0.000 1.198 161 G CA -0.522 44.676 45.100 0.163 0.000 0.959 161 G HN 0.651 nan 8.290 nan 0.000 0.482 162 N N -0.216 118.571 118.700 0.144 0.000 2.509 162 N HA 0.586 5.325 4.740 -0.000 0.000 0.287 162 N C 0.863 176.455 175.510 0.136 0.000 1.121 162 N CA 1.187 54.307 53.050 0.118 0.000 0.977 162 N CB 1.232 39.770 38.487 0.085 0.000 1.167 162 N HN 1.375 nan 8.380 nan 0.000 0.476 163 G N 2.601 111.473 108.800 0.120 0.000 2.542 163 G HA2 -0.276 3.683 3.960 -0.000 0.000 0.235 163 G HA3 -0.276 3.683 3.960 -0.000 0.000 0.235 163 G C 0.242 175.228 174.900 0.143 0.000 1.286 163 G CA 0.407 45.580 45.100 0.122 0.000 0.904 163 G HN 0.717 nan 8.290 nan 0.000 0.577 164 D N -0.546 119.954 120.400 0.167 0.000 2.333 164 D HA 0.113 4.753 4.640 -0.000 0.000 0.208 164 D C 0.665 177.024 176.300 0.097 0.000 0.984 164 D CA 0.716 54.792 54.000 0.127 0.000 0.873 164 D CB 0.099 40.965 40.800 0.110 0.000 0.935 164 D HN 0.503 nan 8.370 nan 0.000 0.521 165 Y N -0.393 119.947 120.300 0.068 0.000 2.419 165 Y HA 0.201 4.751 4.550 -0.000 0.000 0.328 165 Y C 0.875 176.874 175.900 0.164 0.000 1.162 165 Y CA -1.169 56.980 58.100 0.082 0.000 1.174 165 Y CB 1.300 39.791 38.460 0.050 0.000 1.228 165 Y HN -0.249 nan 8.280 nan 0.000 0.473 166 Y N 1.296 121.692 120.300 0.161 0.000 2.109 166 Y HA 0.053 4.603 4.550 -0.000 0.000 0.281 166 Y C 0.674 176.759 175.900 0.310 0.000 1.113 166 Y CA 1.445 59.682 58.100 0.227 0.000 1.098 166 Y CB 0.072 38.600 38.460 0.112 0.000 0.996 166 Y HN 0.427 nan 8.280 nan 0.000 0.485 167 S N -1.340 114.487 115.700 0.212 0.000 2.560 167 S HA 0.280 4.749 4.470 -0.000 0.000 0.283 167 S C 0.035 174.693 174.600 0.096 0.000 1.141 167 S CA -0.197 57.990 58.200 -0.021 0.000 0.902 167 S CB 0.682 63.629 63.200 -0.421 0.000 1.104 167 S HN 0.439 nan 8.310 nan 0.000 0.454 168 S N 2.617 118.312 115.700 -0.008 0.000 2.603 168 S HA 0.526 4.996 4.470 -0.000 0.000 0.220 168 S C 1.343 175.919 174.600 -0.041 0.000 0.967 168 S CA 0.593 58.786 58.200 -0.011 0.000 0.920 168 S CB -0.819 62.286 63.200 -0.158 0.000 0.773 168 S HN 2.176 nan 8.310 nan 0.000 0.529 169 G N 1.942 110.692 108.800 -0.084 0.000 2.568 169 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.222 169 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.222 169 G C -0.456 174.394 174.900 -0.083 0.000 1.321 169 G CA -0.388 44.675 45.100 -0.061 0.000 0.893 169 G HN 0.677 nan 8.290 nan 0.000 0.569 170 N N 1.041 119.747 118.700 0.010 0.000 2.357 170 N HA 0.270 5.009 4.740 -0.000 0.000 0.257 170 N C -0.118 175.393 175.510 0.002 0.000 1.250 170 N CA 0.786 53.858 53.050 0.036 0.000 0.862 170 N CB 0.599 39.171 38.487 0.142 0.000 1.066 170 N HN 0.691 nan 8.380 nan 0.000 0.468 171 D N 3.611 123.989 120.400 -0.037 0.000 2.339 171 D HA 0.030 4.670 4.640 -0.000 0.000 0.256 171 D C 1.036 177.356 176.300 0.033 0.000 1.214 171 D CA -0.036 53.948 54.000 -0.026 0.000 0.877 171 D CB 0.567 41.331 40.800 -0.061 0.000 1.111 171 D HN 0.538 nan 8.370 nan 0.000 0.478 172 L N 2.919 124.201 121.223 0.099 0.000 2.362 172 L HA -0.104 4.236 4.340 -0.000 0.000 0.219 172 L C 2.195 179.197 176.870 0.220 0.000 1.134 172 L CA 0.589 55.580 54.840 0.251 0.000 0.807 172 L CB -0.343 41.833 42.059 0.195 0.000 0.927 172 L HN 0.409 nan 8.230 nan 0.000 0.447 173 T N -0.357 114.250 114.554 0.089 0.000 2.849 173 T HA -0.146 4.203 4.350 -0.000 0.000 0.270 173 T C 1.622 176.323 174.700 0.003 0.000 1.066 173 T CA 1.193 63.322 62.100 0.048 0.000 1.130 173 T CB -0.291 68.585 68.868 0.013 0.000 0.864 173 T HN 0.358 nan 8.240 nan 0.000 0.481 174 N N 0.972 119.629 118.700 -0.071 0.000 2.272 174 N HA -0.044 4.696 4.740 -0.000 0.000 0.185 174 N C 1.208 176.517 175.510 -0.335 0.000 1.014 174 N CA 0.879 53.792 53.050 -0.228 0.000 0.870 174 N CB -0.504 37.766 38.487 -0.361 0.000 0.975 174 N HN 0.445 nan 8.380 nan 0.000 0.433 175 F N 0.397 120.272 119.950 -0.125 0.000 2.558 175 F HA 0.003 4.529 4.527 -0.000 0.000 0.298 175 F C 2.345 178.094 175.800 -0.085 0.000 1.119 175 F CA 0.884 58.803 58.000 -0.136 0.000 1.451 175 F CB -0.427 38.507 39.000 -0.109 0.000 1.091 175 F HN 0.090 nan 8.300 nan 0.000 0.563 176 T N -4.274 110.331 114.554 0.085 0.000 3.057 176 T HA 0.007 4.357 4.350 -0.000 0.000 0.254 176 T C 0.498 175.202 174.700 0.007 0.000 1.094 176 T CA 0.042 62.172 62.100 0.049 0.000 1.088 176 T CB -0.344 68.552 68.868 0.046 0.000 0.934 176 T HN -0.123 nan 8.240 nan 0.000 0.497 177 D N 2.775 123.160 120.400 -0.026 0.000 2.455 177 D HA 0.205 4.845 4.640 -0.000 0.000 0.234 177 D C -0.347 175.928 176.300 -0.043 0.000 1.224 177 D CA -0.091 53.886 54.000 -0.039 0.000 0.999 177 D CB 0.070 40.833 40.800 -0.061 0.000 1.072 177 D HN 0.349 nan 8.370 nan 0.000 0.514 178 I N 4.593 125.150 120.570 -0.022 0.000 2.304 178 I HA 0.179 4.349 4.170 -0.000 0.000 0.291 178 I C -1.383 174.724 176.117 -0.017 0.000 1.018 178 I CA -1.912 59.378 61.300 -0.017 0.000 1.260 178 I CB 0.730 38.729 38.000 -0.001 0.000 1.390 178 I HN 0.034 nan 8.210 nan 0.000 0.475 179 P HA 0.347 nan 4.420 nan 0.000 0.277 179 P C -2.236 175.059 177.300 -0.009 0.000 1.276 179 P CA -0.981 62.109 63.100 -0.017 0.000 0.788 179 P CB -0.111 31.577 31.700 -0.021 0.000 1.114 180 P HA 0.042 nan 4.420 nan 0.000 0.229 180 P C 1.350 178.649 177.300 -0.001 0.000 1.160 180 P CA 1.031 64.129 63.100 -0.004 0.000 0.777 180 P CB -0.339 31.358 31.700 -0.004 0.000 0.814 181 G N -0.836 107.963 108.800 -0.001 0.000 2.920 181 G HA2 0.367 4.327 3.960 -0.000 0.000 0.208 181 G HA3 0.367 4.327 3.960 -0.000 0.000 0.208 181 G C 0.756 175.660 174.900 0.006 0.000 1.159 181 G CA 0.294 45.395 45.100 0.002 0.000 0.784 181 G HN 0.554 nan 8.290 nan 0.000 0.535 182 G N -0.951 107.852 108.800 0.005 0.000 2.855 182 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.352 182 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.352 182 G C 1.066 175.973 174.900 0.012 0.000 1.415 182 G CA 0.372 45.478 45.100 0.009 0.000 0.871 182 G HN 1.165 nan 8.290 nan 0.000 0.543 183 V N -2.748 117.179 119.914 0.021 0.000 2.490 183 V HA -0.051 4.069 4.120 -0.000 0.000 0.250 183 V C 2.315 178.435 176.094 0.044 0.000 1.061 183 V CA 2.641 64.960 62.300 0.032 0.000 1.064 183 V CB -0.573 31.279 31.823 0.048 0.000 0.670 183 V HN 0.721 nan 8.190 nan 0.000 0.461 184 E N 0.935 121.161 120.200 0.042 0.000 2.031 184 E HA -0.174 4.176 4.350 -0.000 0.000 0.193 184 E C 2.360 178.987 176.600 0.044 0.000 0.994 184 E CA 1.758 58.188 56.400 0.049 0.000 0.800 184 E CB -0.377 29.345 29.700 0.037 0.000 0.752 184 E HN 0.759 nan 8.360 nan 0.000 0.447 185 E N 0.818 121.035 120.200 0.028 0.000 2.077 185 E HA -0.185 4.165 4.350 -0.000 0.000 0.193 185 E C 2.021 178.630 176.600 0.015 0.000 0.989 185 E CA 1.322 57.734 56.400 0.020 0.000 0.800 185 E CB -0.255 29.452 29.700 0.011 0.000 0.746 185 E HN 0.305 nan 8.360 nan 0.000 0.452 186 K N 0.069 120.469 120.400 0.001 0.000 2.063 186 K HA -0.173 4.147 4.320 -0.000 0.000 0.208 186 K C 2.311 178.891 176.600 -0.033 0.000 1.048 186 K CA 1.352 57.617 56.287 -0.036 0.000 0.928 186 K CB -0.350 32.117 32.500 -0.055 0.000 0.713 186 K HN 0.240 nan 8.250 nan 0.000 0.442 187 A N 0.942 123.788 122.820 0.044 0.000 1.902 187 A HA -0.188 4.132 4.320 -0.000 0.000 0.217 187 A C 2.300 180.011 177.584 0.212 0.000 1.181 187 A CA 2.538 54.684 52.037 0.181 0.000 0.623 187 A CB -0.900 18.252 19.000 0.254 0.000 0.818 187 A HN 0.469 nan 8.150 nan 0.000 0.443 188 K N 0.090 120.560 120.400 0.116 0.000 2.057 188 K HA -0.162 4.158 4.320 -0.000 0.000 0.207 188 K C 1.790 178.434 176.600 0.072 0.000 1.049 188 K CA 1.834 58.175 56.287 0.090 0.000 0.931 188 K CB -1.043 31.488 32.500 0.053 0.000 0.714 188 K HN 0.606 nan 8.250 nan 0.000 0.440 189 N N 1.229 119.951 118.700 0.037 0.000 2.080 189 N HA -0.117 4.623 4.740 -0.000 0.000 0.189 189 N C 1.680 177.186 175.510 -0.007 0.000 1.036 189 N CA 1.555 54.611 53.050 0.010 0.000 0.846 189 N CB -0.436 38.044 38.487 -0.012 0.000 1.015 189 N HN 0.479 nan 8.380 nan 0.000 0.423 190 N N 1.064 119.731 118.700 -0.055 0.000 2.289 190 N HA -0.038 4.702 4.740 -0.000 0.000 0.184 190 N C 1.497 177.035 175.510 0.048 0.000 1.016 190 N CA 0.930 53.890 53.050 -0.151 0.000 0.872 190 N CB -0.334 37.881 38.487 -0.454 0.000 0.973 190 N HN 0.266 nan 8.380 nan 0.000 0.433 191 A N 0.159 123.141 122.820 0.270 0.000 1.929 191 A HA -0.023 4.297 4.320 -0.000 0.000 0.216 191 A C 2.364 180.007 177.584 0.097 0.000 1.176 191 A CA 0.966 53.162 52.037 0.265 0.000 0.628 191 A CB -0.536 18.575 19.000 0.185 0.000 0.816 191 A HN 0.098 nan 8.150 nan 0.000 0.444 192 V N -0.131 119.822 119.914 0.064 0.000 2.358 192 V HA -0.195 3.925 4.120 -0.000 0.000 0.246 192 V C 2.459 178.570 176.094 0.028 0.000 1.047 192 V CA 1.772 64.096 62.300 0.040 0.000 1.035 192 V CB -0.765 31.078 31.823 0.034 0.000 0.658 192 V HN 0.592 nan 8.190 nan 0.000 0.452 193 L N 0.076 121.291 121.223 -0.013 0.000 1.990 193 L HA -0.186 4.154 4.340 -0.000 0.000 0.213 193 L C 2.241 179.069 176.870 -0.070 0.000 1.072 193 L CA 2.119 56.911 54.840 -0.079 0.000 0.755 193 L CB -0.918 41.022 42.059 -0.199 0.000 0.889 193 L HN 0.295 nan 8.230 nan 0.000 0.432 194 L N -0.118 121.059 121.223 -0.077 0.000 2.012 194 L HA -0.225 4.115 4.340 -0.000 0.000 0.210 194 L C 2.793 179.744 176.870 0.135 0.000 1.073 194 L CA 2.111 56.954 54.840 0.004 0.000 0.748 194 L CB -0.761 41.330 42.059 0.052 0.000 0.891 194 L HN 0.380 nan 8.230 nan 0.000 0.431 195 R N -0.689 119.867 120.500 0.093 0.000 2.103 195 R HA -0.178 4.162 4.340 -0.000 0.000 0.242 195 R C 2.030 178.417 176.300 0.145 0.000 1.142 195 R CA 1.833 57.995 56.100 0.103 0.000 0.960 195 R CB -0.146 30.194 30.300 0.067 0.000 0.858 195 R HN 0.510 nan 8.270 nan 0.000 0.439 196 E N -0.375 119.907 120.200 0.138 0.000 2.158 196 E HA -0.165 4.185 4.350 -0.000 0.000 0.191 196 E C 1.724 178.460 176.600 0.228 0.000 0.982 196 E CA 0.572 57.063 56.400 0.151 0.000 0.823 196 E CB -0.330 29.435 29.700 0.109 0.000 0.766 196 E HN 0.307 nan 8.360 nan 0.000 0.468 197 F N 2.330 122.340 119.950 0.100 0.000 2.046 197 F HA -0.239 4.288 4.527 -0.000 0.000 0.297 197 F C 2.286 178.282 175.800 0.326 0.000 1.123 197 F CA 1.317 59.438 58.000 0.202 0.000 1.199 197 F CB -0.448 38.673 39.000 0.203 0.000 0.972 197 F HN -0.234 nan 8.300 nan 0.000 0.474 198 V N 0.588 120.688 119.914 0.309 0.000 2.392 198 V HA -0.263 3.857 4.120 -0.000 0.000 0.249 198 V C 2.734 178.942 176.094 0.190 0.000 1.059 198 V CA 1.887 64.300 62.300 0.188 0.000 1.051 198 V CB -1.807 30.107 31.823 0.151 0.000 0.658 198 V HN 0.596 nan 8.190 nan 0.000 0.455 199 G N -1.389 107.528 108.800 0.196 0.000 2.448 199 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.219 199 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.219 199 G C 1.666 176.678 174.900 0.187 0.000 1.127 199 G CA 1.173 46.413 45.100 0.234 0.000 0.766 199 G HN 0.547 nan 8.290 nan 0.000 0.552 200 C N 0.002 119.368 119.300 0.110 0.000 2.429 200 C HA 0.030 4.490 4.460 -0.000 0.000 0.277 200 C C 2.492 177.413 174.990 -0.115 0.000 1.262 200 C CA 0.424 59.429 59.018 -0.022 0.000 1.733 200 C CB -1.183 26.467 27.740 -0.151 0.000 2.010 200 C HN 0.459 nan 8.230 nan 0.000 0.483 201 F N 0.804 120.695 119.950 -0.098 0.000 2.206 201 F HA -0.004 4.523 4.527 -0.000 0.000 0.298 201 F C 2.202 177.977 175.800 -0.042 0.000 1.090 201 F CA 1.219 59.145 58.000 -0.123 0.000 1.323 201 F CB -0.569 38.325 39.000 -0.176 0.000 1.028 201 F HN 0.147 nan 8.300 nan 0.000 0.492 202 I N 0.010 120.656 120.570 0.127 0.000 2.179 202 I HA -0.281 3.889 4.170 -0.000 0.000 0.242 202 I C 1.489 177.628 176.117 0.036 0.000 1.088 202 I CA 1.453 62.753 61.300 0.000 0.000 1.357 202 I CB -0.376 37.469 38.000 -0.257 0.000 1.051 202 I HN 0.058 nan 8.210 nan 0.000 0.409 203 D N 0.180 120.637 120.400 0.096 0.000 2.340 203 D HA 0.003 4.643 4.640 -0.000 0.000 0.220 203 D C 0.403 176.741 176.300 0.063 0.000 1.039 203 D CA 0.140 54.202 54.000 0.104 0.000 0.866 203 D CB -0.062 40.820 40.800 0.137 0.000 0.913 203 D HN 0.092 nan 8.370 nan 0.000 0.523 204 F N 3.226 123.133 119.950 -0.071 0.000 2.571 204 F HA 0.083 4.610 4.527 -0.000 0.000 0.384 204 F C -1.270 174.487 175.800 -0.071 0.000 1.058 204 F CA -1.577 56.358 58.000 -0.107 0.000 1.200 204 F CB 1.130 40.013 39.000 -0.196 0.000 1.077 204 F HN -0.126 nan 8.300 nan 0.000 0.558 205 P HA 0.006 nan 4.420 nan 0.000 0.245 205 P C -0.664 176.470 177.300 -0.277 0.000 1.203 205 P CA 0.704 63.599 63.100 -0.340 0.000 0.792 205 P CB 0.383 31.889 31.700 -0.323 0.000 0.997 206 K N 0.468 120.635 120.400 -0.389 0.000 2.185 206 K HA 0.489 4.808 4.320 -0.000 0.000 0.240 206 K C -2.712 173.979 176.600 0.153 0.000 0.983 206 K CA -2.758 53.478 56.287 -0.085 0.000 0.873 206 K CB 0.446 32.910 32.500 -0.060 0.000 1.118 206 K HN -0.221 nan 8.250 nan 0.000 0.441 207 P HA -0.046 nan 4.420 nan 0.000 0.261 207 P C -1.121 176.278 177.300 0.165 0.000 1.183 207 P CA 0.028 63.200 63.100 0.120 0.000 0.761 207 P CB 0.297 32.040 31.700 0.073 0.000 0.785 208 L N 6.223 127.505 121.223 0.097 0.000 2.325 208 L HA 0.528 4.868 4.340 -0.000 0.000 0.281 208 L C -0.996 175.928 176.870 0.090 0.000 1.004 208 L CA -0.293 54.519 54.840 -0.047 0.000 0.823 208 L CB 0.781 42.622 42.059 -0.363 0.000 1.236 208 L HN 0.264 nan 8.230 nan 0.000 0.415 209 I N 4.414 125.112 120.570 0.213 0.000 2.498 209 I HA 0.637 4.806 4.170 -0.000 0.000 0.290 209 I C -0.182 176.207 176.117 0.454 0.000 1.032 209 I CA -0.803 60.694 61.300 0.328 0.000 1.073 209 I CB 2.080 40.215 38.000 0.224 0.000 1.251 209 I HN 0.745 nan 8.210 nan 0.000 0.426 210 A N 6.170 129.226 122.820 0.394 0.000 2.301 210 A HA 0.702 5.022 4.320 -0.000 0.000 0.312 210 A C -0.579 177.101 177.584 0.160 0.000 1.182 210 A CA -0.403 51.746 52.037 0.188 0.000 0.826 210 A CB 0.994 19.769 19.000 -0.375 0.000 1.134 210 A HN 0.456 nan 8.150 nan 0.000 0.501 211 V N 4.075 124.134 119.914 0.243 0.000 2.284 211 V HA 0.215 4.335 4.120 -0.000 0.000 0.274 211 V C -0.375 175.938 176.094 0.365 0.000 1.023 211 V CA -0.377 62.119 62.300 0.327 0.000 0.808 211 V CB 1.187 33.150 31.823 0.233 0.000 1.035 211 V HN 0.605 nan 8.190 nan 0.000 0.445 212 V N 6.295 126.341 119.914 0.220 0.000 2.304 212 V HA 0.182 4.301 4.120 -0.000 0.000 0.262 212 V C 1.423 177.498 176.094 -0.033 0.000 1.061 212 V CA -0.430 61.801 62.300 -0.115 0.000 0.872 212 V CB 0.720 32.327 31.823 -0.361 0.000 1.077 212 V HN 0.969 nan 8.190 nan 0.000 0.480 213 N N 3.684 122.481 118.700 0.162 0.000 2.457 213 N HA 0.084 4.824 4.740 -0.000 0.000 0.180 213 N C 0.590 176.057 175.510 -0.072 0.000 1.050 213 N CA 0.949 54.061 53.050 0.103 0.000 0.906 213 N CB 1.145 39.819 38.487 0.311 0.000 0.968 213 N HN 0.636 nan 8.380 nan 0.000 0.445 214 G N -0.247 108.498 108.800 -0.091 0.000 2.561 214 G HA2 0.380 4.339 3.960 -0.000 0.000 0.310 214 G HA3 0.380 4.339 3.960 -0.000 0.000 0.310 214 G C -3.238 171.480 174.900 -0.303 0.000 1.292 214 G CA -0.954 44.020 45.100 -0.208 0.000 0.811 214 G HN -0.126 nan 8.290 nan 0.000 0.482 215 P HA 0.354 nan 4.420 nan 0.000 0.263 215 P C -0.376 176.822 177.300 -0.170 0.000 1.175 215 P CA 0.649 63.482 63.100 -0.445 0.000 0.761 215 P CB 0.882 32.172 31.700 -0.684 0.000 0.794 216 A N 3.048 125.745 122.820 -0.204 0.000 2.386 216 A HA 0.725 5.045 4.320 -0.000 0.000 0.311 216 A C -1.086 176.527 177.584 0.048 0.000 1.068 216 A CA -0.541 51.511 52.037 0.026 0.000 0.743 216 A CB 1.342 20.296 19.000 -0.076 0.000 1.258 216 A HN 0.312 nan 8.150 nan 0.000 0.429 217 V N 1.251 121.233 119.914 0.114 0.000 2.971 217 V HA 0.785 4.905 4.120 -0.000 0.000 0.309 217 V C 0.931 177.049 176.094 0.040 0.000 1.130 217 V CA 0.391 62.723 62.300 0.053 0.000 0.964 217 V CB 1.099 32.941 31.823 0.031 0.000 1.029 217 V HN 2.428 nan 8.190 nan 0.000 0.427 218 G N 2.898 111.672 108.800 -0.042 0.000 2.556 218 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.283 218 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.283 218 G C 0.708 175.744 174.900 0.226 0.000 1.177 218 G CA 0.901 46.031 45.100 0.050 0.000 0.978 218 G HN 1.243 nan 8.290 nan 0.000 0.554 219 I N 2.042 122.777 120.570 0.274 0.000 2.335 219 I HA -0.074 4.096 4.170 -0.000 0.000 0.251 219 I C 3.001 179.234 176.117 0.193 0.000 1.129 219 I CA 2.837 64.289 61.300 0.254 0.000 1.402 219 I CB -0.423 37.739 38.000 0.271 0.000 1.069 219 I HN 0.989 nan 8.210 nan 0.000 0.424 220 S N -0.903 114.891 115.700 0.155 0.000 2.419 220 S HA -0.107 4.363 4.470 -0.000 0.000 0.233 220 S C 1.873 176.637 174.600 0.273 0.000 1.016 220 S CA 1.376 59.692 58.200 0.194 0.000 0.974 220 S CB -0.997 62.288 63.200 0.142 0.000 0.786 220 S HN 0.294 nan 8.310 nan 0.000 0.492 221 V N 2.665 122.727 119.914 0.247 0.000 2.379 221 V HA -0.092 4.028 4.120 -0.000 0.000 0.243 221 V C 3.183 179.472 176.094 0.324 0.000 1.035 221 V CA 1.868 64.349 62.300 0.303 0.000 1.035 221 V CB -1.455 30.564 31.823 0.326 0.000 0.673 221 V HN 0.832 nan 8.190 nan 0.000 0.457 222 T N -0.723 113.969 114.554 0.229 0.000 2.720 222 T HA -0.204 4.146 4.350 -0.000 0.000 0.268 222 T C 1.893 176.695 174.700 0.169 0.000 1.037 222 T CA 1.595 63.752 62.100 0.094 0.000 1.144 222 T CB -0.628 68.243 68.868 0.005 0.000 0.864 222 T HN 0.347 nan 8.240 nan 0.000 0.444 223 L N 0.437 121.730 121.223 0.116 0.000 2.187 223 L HA 0.021 4.361 4.340 -0.000 0.000 0.213 223 L C 2.707 179.723 176.870 0.243 0.000 1.100 223 L CA 0.873 55.754 54.840 0.068 0.000 0.765 223 L CB -0.699 41.258 42.059 -0.171 0.000 0.904 223 L HN 0.297 nan 8.230 nan 0.000 0.437 224 L N -0.321 120.959 121.223 0.095 0.000 2.129 224 L HA -0.188 4.152 4.340 -0.000 0.000 0.212 224 L C 2.571 179.525 176.870 0.141 0.000 1.087 224 L CA 1.261 56.044 54.840 -0.096 0.000 0.757 224 L CB -1.162 40.802 42.059 -0.157 0.000 0.896 224 L HN 0.357 nan 8.230 nan 0.000 0.434 225 G N -0.074 108.882 108.800 0.260 0.000 2.501 225 G HA2 -0.168 3.791 3.960 -0.000 0.000 0.220 225 G HA3 -0.168 3.791 3.960 -0.000 0.000 0.220 225 G C 1.449 176.483 174.900 0.224 0.000 1.114 225 G CA 0.424 45.670 45.100 0.243 0.000 0.757 225 G HN 0.357 nan 8.290 nan 0.000 0.559 226 L N -0.826 120.578 121.223 0.301 0.000 2.640 226 L HA 0.406 4.745 4.340 -0.000 0.000 0.230 226 L C 0.139 177.168 176.870 0.266 0.000 1.123 226 L CA -0.649 54.339 54.840 0.246 0.000 0.900 226 L CB 0.133 42.314 42.059 0.203 0.000 1.146 226 L HN -0.040 nan 8.230 nan 0.000 0.484 227 F N 0.443 120.438 119.950 0.076 0.000 2.370 227 F HA 0.124 4.651 4.527 -0.000 0.000 0.319 227 F C 1.622 177.439 175.800 0.029 0.000 1.129 227 F CA -0.392 57.649 58.000 0.069 0.000 1.109 227 F CB 0.564 39.595 39.000 0.051 0.000 1.262 227 F HN -0.094 nan 8.300 nan 0.000 0.534 228 D N 0.428 120.942 120.400 0.190 0.000 2.183 228 D HA 0.182 4.822 4.640 -0.000 0.000 0.205 228 D C 0.257 176.583 176.300 0.043 0.000 0.962 228 D CA 0.954 55.008 54.000 0.090 0.000 0.849 228 D CB 0.288 41.124 40.800 0.061 0.000 0.978 228 D HN 0.378 nan 8.370 nan 0.000 0.488 229 A N -0.013 122.839 122.820 0.054 0.000 2.587 229 A HA 0.590 4.910 4.320 -0.000 0.000 0.293 229 A C -1.421 176.053 177.584 -0.184 0.000 1.087 229 A CA -0.515 51.440 52.037 -0.136 0.000 0.692 229 A CB 2.146 21.015 19.000 -0.220 0.000 1.291 229 A HN -0.103 nan 8.150 nan 0.000 0.407 230 V N 1.419 121.078 119.914 -0.424 0.000 2.567 230 V HA 0.440 4.560 4.120 -0.000 0.000 0.298 230 V C -1.792 174.051 176.094 -0.419 0.000 1.047 230 V CA -0.350 61.753 62.300 -0.328 0.000 0.880 230 V CB 1.185 32.842 31.823 -0.277 0.000 1.009 230 V HN 0.745 nan 8.190 nan 0.000 0.429 231 Y N 2.708 123.077 120.300 0.115 0.000 2.352 231 Y HA 0.831 5.381 4.550 -0.000 0.000 0.339 231 Y C 0.403 176.505 175.900 0.337 0.000 0.992 231 Y CA -0.657 57.588 58.100 0.242 0.000 1.100 231 Y CB 2.174 40.834 38.460 0.334 0.000 1.192 231 Y HN 0.747 nan 8.280 nan 0.000 0.458 232 A N 1.676 124.739 122.820 0.405 0.000 2.401 232 A HA 0.668 4.988 4.320 -0.000 0.000 0.310 232 A C -0.377 177.051 177.584 -0.261 0.000 1.075 232 A CA -0.828 51.268 52.037 0.098 0.000 0.746 232 A CB 1.470 20.543 19.000 0.121 0.000 1.277 232 A HN 0.600 nan 8.150 nan 0.000 0.425 233 S N -0.175 114.960 115.700 -0.942 0.000 2.585 233 S HA 0.203 4.673 4.470 -0.000 0.000 0.273 233 S C 0.992 175.407 174.600 -0.309 0.000 1.339 233 S CA 0.286 57.975 58.200 -0.851 0.000 1.028 233 S CB 0.441 63.098 63.200 -0.904 0.000 0.906 233 S HN 0.771 nan 8.310 nan 0.000 0.528 234 D N 2.779 123.080 120.400 -0.165 0.000 2.378 234 D HA -0.088 4.552 4.640 -0.000 0.000 0.222 234 D C 1.335 177.570 176.300 -0.109 0.000 0.980 234 D CA 0.785 54.729 54.000 -0.094 0.000 0.907 234 D CB -0.149 40.627 40.800 -0.041 0.000 0.899 234 D HN 0.502 nan 8.370 nan 0.000 0.527 235 R N -0.070 120.337 120.500 -0.155 0.000 2.299 235 R HA 0.285 4.625 4.340 -0.000 0.000 0.197 235 R C 0.575 176.749 176.300 -0.210 0.000 0.971 235 R CA 0.295 56.301 56.100 -0.157 0.000 1.030 235 R CB 0.240 30.450 30.300 -0.150 0.000 0.932 235 R HN 0.156 nan 8.270 nan 0.000 0.477 236 A N 1.467 124.142 122.820 -0.241 0.000 2.401 236 A HA 0.285 4.605 4.320 -0.000 0.000 0.259 236 A C 0.368 177.752 177.584 -0.333 0.000 1.103 236 A CA -0.075 51.752 52.037 -0.350 0.000 0.789 236 A CB 0.469 19.246 19.000 -0.371 0.000 1.035 236 A HN 0.234 nan 8.150 nan 0.000 0.491 237 T N -1.081 113.183 114.554 -0.484 0.000 2.916 237 T HA 0.776 5.126 4.350 -0.000 0.000 0.292 237 T C -0.817 173.513 174.700 -0.618 0.000 1.055 237 T CA -0.531 61.371 62.100 -0.330 0.000 1.009 237 T CB 1.080 69.839 68.868 -0.181 0.000 1.118 237 T HN 0.345 nan 8.240 nan 0.000 0.497 238 F N 0.663 120.593 119.950 -0.032 0.000 2.539 238 F HA 0.549 5.076 4.527 -0.000 0.000 0.318 238 F C 0.119 175.972 175.800 0.087 0.000 1.135 238 F CA -0.720 57.289 58.000 0.014 0.000 0.915 238 F CB 2.018 41.004 39.000 -0.025 0.000 1.176 238 F HN 0.835 nan 8.300 nan 0.000 0.440 239 H N 1.079 120.203 119.070 0.089 0.000 2.947 239 H HA 0.437 4.993 4.556 -0.000 0.000 0.354 239 H C -1.251 174.020 175.328 -0.095 0.000 1.085 239 H CA -0.736 55.312 56.048 0.001 0.000 1.253 239 H CB 2.019 31.762 29.762 -0.032 0.000 1.757 239 H HN 0.651 nan 8.280 nan 0.000 0.523 240 T N 2.908 117.347 114.554 -0.191 0.000 3.327 240 T HA 0.229 4.579 4.350 -0.000 0.000 0.373 240 T C -2.769 171.434 174.700 -0.828 0.000 1.589 240 T CA -1.677 60.003 62.100 -0.700 0.000 1.497 240 T CB 0.948 69.417 68.868 -0.665 0.000 1.032 240 T HN 0.424 nan 8.240 nan 0.000 0.640 241 P HA 0.278 nan 4.420 nan 0.000 0.212 241 P C 0.275 177.452 177.300 -0.205 0.000 1.816 241 P CA -0.597 62.231 63.100 -0.453 0.000 0.944 241 P CB -0.433 30.896 31.700 -0.618 0.000 1.896 242 F N 0.388 120.311 119.950 -0.045 0.000 2.134 242 F HA -0.133 4.394 4.527 -0.000 0.000 0.299 242 F C 2.550 178.356 175.800 0.010 0.000 1.097 242 F CA 1.171 59.153 58.000 -0.031 0.000 1.264 242 F CB -1.605 37.368 39.000 -0.045 0.000 1.001 242 F HN 0.101 nan 8.300 nan 0.000 0.479 243 S N -1.266 114.559 115.700 0.209 0.000 2.368 243 S HA -0.199 4.270 4.470 -0.000 0.000 0.225 243 S C 1.951 176.645 174.600 0.156 0.000 1.030 243 S CA 1.091 59.383 58.200 0.152 0.000 0.999 243 S CB -0.582 62.697 63.200 0.133 0.000 0.844 243 S HN 0.444 nan 8.310 nan 0.000 0.459 244 H N 0.677 119.810 119.070 0.105 0.000 2.353 244 H HA -0.028 4.528 4.556 -0.000 0.000 0.298 244 H C 1.664 177.087 175.328 0.159 0.000 1.103 244 H CA 1.249 57.391 56.048 0.156 0.000 1.293 244 H CB -0.194 29.680 29.762 0.187 0.000 1.372 244 H HN 0.304 nan 8.280 nan 0.000 0.501 245 L N -0.210 121.104 121.223 0.152 0.000 2.599 245 L HA 0.059 4.398 4.340 -0.000 0.000 0.230 245 L C 1.473 178.390 176.870 0.079 0.000 1.141 245 L CA 0.443 55.300 54.840 0.029 0.000 0.877 245 L CB 0.153 42.166 42.059 -0.076 0.000 1.009 245 L HN 0.377 nan 8.230 nan 0.000 0.447 246 G N 0.079 108.939 108.800 0.100 0.000 2.179 246 G HA2 -0.277 3.682 3.960 -0.000 0.000 0.257 246 G HA3 -0.277 3.682 3.960 -0.000 0.000 0.257 246 G C 0.188 175.124 174.900 0.060 0.000 1.010 246 G CA 0.247 45.389 45.100 0.071 0.000 0.736 246 G HN 0.460 nan 8.290 nan 0.000 0.513 247 Q N -0.745 119.103 119.800 0.079 0.000 2.699 247 Q HA 0.782 5.122 4.340 -0.000 0.000 0.240 247 Q C 0.376 176.358 176.000 -0.030 0.000 1.033 247 Q CA -0.195 55.622 55.803 0.023 0.000 0.938 247 Q CB 1.648 30.439 28.738 0.087 0.000 1.312 247 Q HN 0.643 nan 8.270 nan 0.000 0.507 248 S N -0.894 114.695 115.700 -0.185 0.000 2.667 248 S HA 0.685 5.155 4.470 -0.000 0.000 0.292 248 S C -2.787 171.517 174.600 -0.493 0.000 1.126 248 S CA -1.590 56.479 58.200 -0.218 0.000 0.881 248 S CB 1.370 64.444 63.200 -0.210 0.000 1.132 248 S HN 0.235 nan 8.310 nan 0.000 0.492 249 P HA 0.320 nan 4.420 nan 0.000 0.269 249 P C -0.253 176.720 177.300 -0.546 0.000 1.215 249 P CA -0.064 62.687 63.100 -0.582 0.000 0.780 249 P CB 0.464 32.050 31.700 -0.190 0.000 0.898 250 E N -0.846 119.012 120.200 -0.570 0.000 2.450 250 E HA 0.601 4.951 4.350 -0.000 0.000 0.272 250 E C 0.576 177.086 176.600 -0.149 0.000 0.967 250 E CA -0.448 55.768 56.400 -0.307 0.000 0.818 250 E CB 0.476 30.005 29.700 -0.285 0.000 1.401 250 E HN 0.816 nan 8.360 nan 0.000 0.450 251 G N -1.372 107.397 108.800 -0.051 0.000 2.153 251 G HA2 -0.344 3.615 3.960 -0.000 0.000 0.252 251 G HA3 -0.344 3.615 3.960 -0.000 0.000 0.252 251 G C 1.024 175.922 174.900 -0.002 0.000 0.994 251 G CA 0.409 45.507 45.100 -0.003 0.000 0.698 251 G HN 1.856 nan 8.290 nan 0.000 0.521 252 C N -1.417 117.874 119.300 -0.015 0.000 4.663 252 C HA -0.303 4.157 4.460 -0.000 0.000 0.272 252 C C 2.933 177.946 174.990 0.039 0.000 1.566 252 C CA 1.888 60.922 59.018 0.028 0.000 1.735 252 C CB -2.561 25.224 27.740 0.075 0.000 1.857 252 C HN 2.112 nan 8.230 nan 0.000 0.674 253 S N 1.969 117.612 115.700 -0.095 0.000 2.402 253 S HA -0.234 4.236 4.470 -0.000 0.000 0.233 253 S C 1.713 176.254 174.600 -0.098 0.000 1.030 253 S CA 2.076 60.107 58.200 -0.281 0.000 1.003 253 S CB -0.682 62.064 63.200 -0.756 0.000 0.813 253 S HN 1.516 nan 8.310 nan 0.000 0.477 254 S N -0.071 115.601 115.700 -0.046 0.000 2.440 254 S HA -0.162 4.308 4.470 -0.000 0.000 0.238 254 S C 1.622 176.290 174.600 0.112 0.000 1.010 254 S CA 1.028 59.236 58.200 0.013 0.000 0.972 254 S CB -0.755 62.438 63.200 -0.012 0.000 0.774 254 S HN 0.763 nan 8.310 nan 0.000 0.501 255 Y N 2.413 122.716 120.300 0.004 0.000 2.506 255 Y HA 0.102 4.652 4.550 -0.000 0.000 0.287 255 Y C 2.716 178.659 175.900 0.073 0.000 1.147 255 Y CA 1.315 59.432 58.100 0.029 0.000 1.241 255 Y CB -0.501 37.967 38.460 0.013 0.000 1.279 255 Y HN 0.382 nan 8.280 nan 0.000 0.527 256 T N -1.456 113.169 114.554 0.119 0.000 2.777 256 T HA -0.160 4.190 4.350 -0.000 0.000 0.266 256 T C 1.873 176.675 174.700 0.170 0.000 1.040 256 T CA 1.491 63.641 62.100 0.083 0.000 1.141 256 T CB -1.196 67.815 68.868 0.237 0.000 0.868 256 T HN 0.356 nan 8.240 nan 0.000 0.444 257 F N 2.396 122.318 119.950 -0.046 0.000 2.075 257 F HA 0.062 4.589 4.527 -0.000 0.000 0.297 257 F C -0.296 175.460 175.800 -0.074 0.000 1.113 257 F CA 0.460 58.431 58.000 -0.048 0.000 1.218 257 F CB -1.093 37.902 39.000 -0.009 0.000 0.984 257 F HN 0.205 nan 8.300 nan 0.000 0.472 258 P HA -0.195 nan 4.420 nan 0.000 0.216 258 P C 1.048 178.310 177.300 -0.064 0.000 1.150 258 P CA 1.732 64.836 63.100 0.008 0.000 0.843 258 P CB -0.094 31.604 31.700 -0.003 0.000 0.787 259 K N -0.972 119.352 120.400 -0.127 0.000 2.057 259 K HA -0.026 4.294 4.320 -0.000 0.000 0.206 259 K C 1.312 177.837 176.600 -0.126 0.000 1.050 259 K CA 0.691 56.876 56.287 -0.170 0.000 0.935 259 K CB -0.402 31.919 32.500 -0.299 0.000 0.715 259 K HN 0.186 nan 8.250 nan 0.000 0.439 263 P HA -0.082 nan 4.420 nan 0.000 0.215 263 P C 1.803 179.117 177.300 0.022 0.000 1.157 263 P CA 2.504 65.610 63.100 0.010 0.000 0.874 263 P CB -0.215 31.490 31.700 0.008 0.000 0.790 264 A N -0.232 122.599 122.820 0.019 0.000 1.948 264 A HA -0.240 4.080 4.320 -0.000 0.000 0.220 264 A C 2.052 179.660 177.584 0.039 0.000 1.177 264 A CA 1.893 53.950 52.037 0.033 0.000 0.636 264 A CB -0.819 18.194 19.000 0.021 0.000 0.815 264 A HN 0.129 nan 8.150 nan 0.000 0.449 265 K N -0.780 119.631 120.400 0.019 0.000 2.202 265 K HA 0.237 4.557 4.320 -0.000 0.000 0.201 265 K C 2.269 178.891 176.600 0.038 0.000 1.051 265 K CA 1.029 57.326 56.287 0.016 0.000 0.977 265 K CB -0.759 31.726 32.500 -0.024 0.000 0.792 265 K HN 0.391 nan 8.250 nan 0.000 0.469 266 A N 1.497 124.342 122.820 0.042 0.000 1.902 266 A HA -0.144 4.176 4.320 -0.000 0.000 0.217 266 A C 2.307 179.947 177.584 0.094 0.000 1.181 266 A CA 2.171 54.269 52.037 0.102 0.000 0.623 266 A CB -1.079 17.994 19.000 0.122 0.000 0.818 266 A HN 0.276 nan 8.150 nan 0.000 0.443 267 T N -0.103 114.480 114.554 0.049 0.000 2.684 267 T HA -0.111 4.238 4.350 -0.000 0.000 0.267 267 T C 1.131 175.827 174.700 -0.006 0.000 1.036 267 T CA 1.294 63.383 62.100 -0.019 0.000 1.148 267 T CB -0.210 68.659 68.868 0.002 0.000 0.863 267 T HN 0.693 nan 8.240 nan 0.000 0.436 271 I N -0.412 120.061 120.570 -0.161 0.000 2.810 271 I HA -0.017 4.153 4.170 -0.000 0.000 0.262 271 I C 1.461 177.399 176.117 -0.300 0.000 1.131 271 I CA 1.178 62.258 61.300 -0.366 0.000 1.453 271 I CB 0.230 37.768 38.000 -0.771 0.000 1.161 271 I HN 0.089 nan 8.210 nan 0.000 0.444 272 F N 0.836 120.846 119.950 0.101 0.000 2.695 272 F HA 0.382 4.909 4.527 -0.000 0.000 0.303 272 F C 1.624 177.519 175.800 0.158 0.000 1.091 272 F CA -0.186 57.881 58.000 0.111 0.000 1.300 272 F CB -0.411 38.638 39.000 0.083 0.000 1.071 272 F HN 0.119 nan 8.300 nan 0.000 0.578 273 G N 1.522 110.487 108.800 0.274 0.000 2.221 273 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.265 273 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.265 273 G C 0.422 175.493 174.900 0.284 0.000 1.041 273 G CA 0.111 45.379 45.100 0.280 0.000 0.807 273 G HN 0.369 nan 8.290 nan 0.000 0.502 274 K N 0.112 120.633 120.400 0.201 0.000 2.401 274 K HA 0.289 4.609 4.320 -0.000 0.000 0.278 274 K C 0.650 177.264 176.600 0.022 0.000 1.018 274 K CA -0.064 56.278 56.287 0.091 0.000 0.981 274 K CB 0.298 32.855 32.500 0.093 0.000 0.933 274 K HN 0.305 nan 8.250 nan 0.000 0.477 275 K N 5.439 125.733 120.400 -0.177 0.000 2.211 275 K HA 0.242 4.562 4.320 -0.000 0.000 0.275 275 K C -0.792 175.771 176.600 -0.061 0.000 1.024 275 K CA -0.526 55.621 56.287 -0.234 0.000 0.887 275 K CB 0.666 32.864 32.500 -0.504 0.000 1.084 275 K HN 0.482 nan 8.250 nan 0.000 0.463 276 L N 4.005 125.251 121.223 0.039 0.000 2.325 276 L HA 0.323 4.663 4.340 -0.000 0.000 0.279 276 L C 0.671 177.595 176.870 0.091 0.000 1.054 276 L CA -0.951 53.924 54.840 0.058 0.000 0.804 276 L CB 1.615 43.712 42.059 0.063 0.000 1.200 276 L HN 0.866 nan 8.230 nan 0.000 0.436 277 T N -1.004 113.576 114.554 0.042 0.000 2.828 277 T HA 0.265 4.615 4.350 -0.000 0.000 0.290 277 T C 1.250 176.014 174.700 0.107 0.000 1.019 277 T CA -0.087 62.039 62.100 0.043 0.000 1.031 277 T CB 1.476 70.342 68.868 -0.004 0.000 1.001 277 T HN 0.665 nan 8.240 nan 0.000 0.531 278 A N 1.680 124.570 122.820 0.117 0.000 1.917 278 A HA 0.050 4.370 4.320 -0.000 0.000 0.219 278 A C 2.517 180.099 177.584 -0.005 0.000 1.182 278 A CA 2.103 54.228 52.037 0.146 0.000 0.633 278 A CB -1.791 17.250 19.000 0.068 0.000 0.819 278 A HN 1.134 nan 8.150 nan 0.000 0.448 279 G N -0.685 108.098 108.800 -0.028 0.000 2.440 279 G HA2 -0.219 3.740 3.960 -0.000 0.000 0.218 279 G HA3 -0.219 3.740 3.960 -0.000 0.000 0.218 279 G C 1.434 176.289 174.900 -0.076 0.000 1.154 279 G CA 1.085 46.150 45.100 -0.059 0.000 0.767 279 G HN 0.674 nan 8.290 nan 0.000 0.552 280 E N 0.489 120.651 120.200 -0.064 0.000 2.072 280 E HA 0.027 4.377 4.350 -0.000 0.000 0.191 280 E C 2.923 179.439 176.600 -0.139 0.000 0.985 280 E CA 0.765 57.117 56.400 -0.080 0.000 0.801 280 E CB -0.203 29.465 29.700 -0.052 0.000 0.750 280 E HN 0.392 nan 8.360 nan 0.000 0.452 281 A N 0.722 123.427 122.820 -0.191 0.000 1.933 281 A HA -0.227 4.093 4.320 -0.000 0.000 0.218 281 A C 2.356 179.734 177.584 -0.342 0.000 1.175 281 A CA 1.357 53.168 52.037 -0.376 0.000 0.628 281 A CB -1.036 17.498 19.000 -0.778 0.000 0.814 281 A HN 0.479 nan 8.150 nan 0.000 0.444 282 C N -0.882 118.268 119.300 -0.250 0.000 2.453 282 C HA 0.153 4.613 4.460 -0.000 0.000 0.277 282 C C 3.179 178.068 174.990 -0.168 0.000 1.262 282 C CA 1.099 59.994 59.018 -0.206 0.000 1.718 282 C CB -1.292 26.353 27.740 -0.159 0.000 2.031 282 C HN 0.692 nan 8.230 nan 0.000 0.480 283 A N -0.619 122.118 122.820 -0.138 0.000 1.978 283 A HA -0.239 4.081 4.320 -0.000 0.000 0.220 283 A C 2.018 179.527 177.584 -0.124 0.000 1.170 283 A CA 1.870 53.839 52.037 -0.112 0.000 0.636 283 A CB -0.602 18.344 19.000 -0.089 0.000 0.810 283 A HN 0.858 nan 8.150 nan 0.000 0.448 284 Q N -2.162 117.543 119.800 -0.159 0.000 2.280 284 Q HA 0.329 4.669 4.340 -0.000 0.000 0.201 284 Q C 1.019 176.891 176.000 -0.213 0.000 0.890 284 Q CA 0.326 56.028 55.803 -0.169 0.000 0.947 284 Q CB 0.458 29.092 28.738 -0.173 0.000 1.081 284 Q HN 0.854 nan 8.270 nan 0.000 0.502 285 G N 0.404 109.072 108.800 -0.221 0.000 2.194 285 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.236 285 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.236 285 G C 0.673 175.404 174.900 -0.282 0.000 0.987 285 G CA 0.038 45.005 45.100 -0.221 0.000 0.635 285 G HN 0.344 nan 8.290 nan 0.000 0.520 286 L N -0.084 120.909 121.223 -0.383 0.000 2.179 286 L HA 0.238 4.578 4.340 -0.000 0.000 0.208 286 L C 1.077 177.697 176.870 -0.417 0.000 1.096 286 L CA 1.002 55.562 54.840 -0.466 0.000 0.779 286 L CB 0.083 41.749 42.059 -0.655 0.000 0.922 286 L HN 0.190 nan 8.230 nan 0.000 0.443 287 V N -1.119 118.556 119.914 -0.399 0.000 2.513 287 V HA 0.136 4.256 4.120 -0.000 0.000 0.299 287 V C 0.996 176.943 176.094 -0.246 0.000 1.035 287 V CA -0.276 61.825 62.300 -0.332 0.000 0.889 287 V CB 1.730 33.350 31.823 -0.338 0.000 0.988 287 V HN 0.108 nan 8.190 nan 0.000 0.440 288 T N 2.608 117.011 114.554 -0.253 0.000 2.732 288 T HA -0.001 4.349 4.350 -0.000 0.000 0.261 288 T C 0.493 175.134 174.700 -0.098 0.000 1.040 288 T CA 1.145 63.124 62.100 -0.203 0.000 1.145 288 T CB 0.137 68.785 68.868 -0.366 0.000 0.866 288 T HN 0.734 nan 8.240 nan 0.000 0.427 289 E N -0.334 119.832 120.200 -0.056 0.000 2.390 289 E HA 0.493 4.843 4.350 -0.000 0.000 0.280 289 E C -2.069 174.392 176.600 -0.232 0.000 0.992 289 E CA -0.544 55.778 56.400 -0.130 0.000 0.790 289 E CB 2.019 31.652 29.700 -0.113 0.000 1.248 289 E HN -0.089 nan 8.360 nan 0.000 0.447 290 V N 3.431 123.115 119.914 -0.384 0.000 2.513 290 V HA 0.570 4.690 4.120 -0.000 0.000 0.299 290 V C -0.881 174.902 176.094 -0.518 0.000 1.035 290 V CA -0.484 61.634 62.300 -0.304 0.000 0.889 290 V CB 1.024 32.758 31.823 -0.149 0.000 0.988 290 V HN 0.497 nan 8.190 nan 0.000 0.440 291 F N 3.615 123.652 119.950 0.145 0.000 2.561 291 F HA 0.623 5.150 4.527 -0.000 0.000 0.321 291 F C -2.311 173.546 175.800 0.094 0.000 1.065 291 F CA -2.894 55.198 58.000 0.154 0.000 0.934 291 F CB 1.510 40.681 39.000 0.284 0.000 1.215 291 F HN 0.275 nan 8.300 nan 0.000 0.471 292 P HA -0.020 nan 4.420 nan 0.000 0.265 292 P C 0.219 177.624 177.300 0.175 0.000 1.187 292 P CA 0.405 63.598 63.100 0.155 0.000 0.766 292 P CB 0.711 32.488 31.700 0.128 0.000 0.820 293 D N 1.862 122.315 120.400 0.089 0.000 2.149 293 D HA -0.181 4.459 4.640 -0.000 0.000 0.198 293 D C 1.649 178.038 176.300 0.148 0.000 0.990 293 D CA 2.093 56.144 54.000 0.085 0.000 0.839 293 D CB -0.097 40.712 40.800 0.016 0.000 0.948 293 D HN 0.351 nan 8.370 nan 0.000 0.460 294 S N -1.515 114.249 115.700 0.107 0.000 2.399 294 S HA -0.164 4.306 4.470 -0.000 0.000 0.231 294 S C 1.983 176.639 174.600 0.094 0.000 1.022 294 S CA 1.603 59.856 58.200 0.089 0.000 0.983 294 S CB -0.811 62.424 63.200 0.058 0.000 0.803 294 S HN 0.404 nan 8.310 nan 0.000 0.480 295 T N -2.393 112.229 114.554 0.114 0.000 3.069 295 T HA 0.284 4.634 4.350 -0.000 0.000 0.252 295 T C 1.115 175.849 174.700 0.055 0.000 1.053 295 T CA -0.264 61.875 62.100 0.066 0.000 0.964 295 T CB -0.535 68.363 68.868 0.050 0.000 1.005 295 T HN 0.226 nan 8.240 nan 0.000 0.532 296 F N 2.968 122.919 119.950 0.003 0.000 2.065 296 F HA -0.125 4.402 4.527 -0.000 0.000 0.298 296 F C 2.315 178.075 175.800 -0.066 0.000 1.112 296 F CA 1.671 59.668 58.000 -0.005 0.000 1.212 296 F CB -0.391 38.674 39.000 0.109 0.000 0.975 296 F HN 0.062 nan 8.300 nan 0.000 0.476 297 Q N 0.573 120.285 119.800 -0.145 0.000 2.046 297 Q HA -0.222 4.118 4.340 -0.000 0.000 0.200 297 Q C 2.358 178.303 176.000 -0.092 0.000 0.975 297 Q CA 1.942 57.658 55.803 -0.145 0.000 0.836 297 Q CB -0.735 28.020 28.738 0.029 0.000 0.896 297 Q HN 0.484 nan 8.270 nan 0.000 0.428 298 K N 0.745 121.083 120.400 -0.103 0.000 2.097 298 K HA -0.146 4.174 4.320 -0.000 0.000 0.206 298 K C 2.144 178.611 176.600 -0.223 0.000 1.049 298 K CA 1.416 57.636 56.287 -0.111 0.000 0.933 298 K CB 0.203 32.651 32.500 -0.087 0.000 0.717 298 K HN -0.002 nan 8.250 nan 0.000 0.442 299 E N -0.476 119.498 120.200 -0.377 0.000 2.072 299 E HA -0.107 4.243 4.350 -0.000 0.000 0.191 299 E C 2.049 178.182 176.600 -0.778 0.000 0.985 299 E CA 1.220 57.258 56.400 -0.604 0.000 0.801 299 E CB -0.504 28.656 29.700 -0.900 0.000 0.750 299 E HN 0.279 nan 8.360 nan 0.000 0.452 300 V N -0.744 118.640 119.914 -0.884 0.000 2.295 300 V HA -0.216 3.904 4.120 -0.000 0.000 0.246 300 V C 2.056 177.706 176.094 -0.740 0.000 1.049 300 V CA 1.964 63.723 62.300 -0.902 0.000 1.024 300 V CB -0.703 30.529 31.823 -0.984 0.000 0.648 300 V HN 0.516 nan 8.190 nan 0.000 0.447 301 W N 0.382 121.425 121.300 -0.428 0.000 2.436 301 W HA -0.093 4.567 4.660 -0.000 0.000 0.284 301 W C 2.658 179.009 176.519 -0.280 0.000 1.225 301 W CA 1.536 58.704 57.345 -0.295 0.000 1.271 301 W CB -0.899 28.426 29.460 -0.225 0.000 1.114 301 W HN 0.118 nan 8.180 nan 0.000 0.559 302 T N -0.046 114.430 114.554 -0.130 0.000 2.720 302 T HA -0.241 4.109 4.350 -0.000 0.000 0.268 302 T C 1.726 176.252 174.700 -0.290 0.000 1.037 302 T CA 1.640 63.638 62.100 -0.170 0.000 1.144 302 T CB -0.257 68.506 68.868 -0.176 0.000 0.864 302 T HN 0.033 nan 8.240 nan 0.000 0.444 303 R N 0.470 120.692 120.500 -0.463 0.000 2.070 303 R HA 0.076 4.416 4.340 -0.000 0.000 0.233 303 R C 2.402 178.126 176.300 -0.960 0.000 1.137 303 R CA 1.127 56.781 56.100 -0.742 0.000 0.945 303 R CB -0.496 29.290 30.300 -0.858 0.000 0.845 303 R HN 0.344 nan 8.270 nan 0.000 0.430 304 L N -0.034 120.774 121.223 -0.692 0.000 2.083 304 L HA -0.218 4.122 4.340 -0.000 0.000 0.209 304 L C 2.441 179.212 176.870 -0.164 0.000 1.083 304 L CA 1.431 56.020 54.840 -0.418 0.000 0.752 304 L CB -0.371 41.422 42.059 -0.443 0.000 0.899 304 L HN 0.069 nan 8.230 nan 0.000 0.433 305 K N -0.204 120.128 120.400 -0.113 0.000 2.148 305 K HA -0.018 4.301 4.320 -0.000 0.000 0.204 305 K C 2.196 178.782 176.600 -0.024 0.000 1.050 305 K CA 0.973 57.257 56.287 -0.006 0.000 0.942 305 K CB -0.721 31.796 32.500 0.028 0.000 0.724 305 K HN 0.518 nan 8.250 nan 0.000 0.446 306 A N 0.379 123.134 122.820 -0.109 0.000 1.898 306 A HA -0.010 4.310 4.320 -0.000 0.000 0.216 306 A C 2.006 179.663 177.584 0.121 0.000 1.181 306 A CA 1.386 53.402 52.037 -0.035 0.000 0.620 306 A CB -0.618 18.325 19.000 -0.095 0.000 0.819 306 A HN 0.384 nan 8.150 nan 0.000 0.442 307 F N 0.426 120.377 119.950 0.001 0.000 2.126 307 F HA -0.148 4.378 4.527 -0.000 0.000 0.299 307 F C 2.805 178.618 175.800 0.022 0.000 1.096 307 F CA 0.436 58.445 58.000 0.014 0.000 1.255 307 F CB -1.314 37.697 39.000 0.019 0.000 0.997 307 F HN 0.277 nan 8.300 nan 0.000 0.479 308 A N -0.370 122.583 122.820 0.221 0.000 2.178 308 A HA -0.173 4.147 4.320 -0.000 0.000 0.218 308 A C 2.044 179.689 177.584 0.102 0.000 1.157 308 A CA 1.160 53.281 52.037 0.140 0.000 0.689 308 A CB -0.745 18.324 19.000 0.115 0.000 0.787 308 A HN 0.388 nan 8.150 nan 0.000 0.465 309 K N -0.530 119.929 120.400 0.099 0.000 2.444 309 K HA 0.256 4.576 4.320 -0.000 0.000 0.193 309 K C -0.245 176.396 176.600 0.068 0.000 1.024 309 K CA -0.165 56.165 56.287 0.071 0.000 1.077 309 K CB -0.012 32.522 32.500 0.057 0.000 0.833 309 K HN 0.429 nan 8.250 nan 0.000 0.517 310 L N 2.423 123.696 121.223 0.083 0.000 2.417 310 L HA 0.164 4.503 4.340 -0.000 0.000 0.268 310 L C -2.115 174.778 176.870 0.039 0.000 1.158 310 L CA -2.254 52.621 54.840 0.058 0.000 0.819 310 L CB -0.051 42.039 42.059 0.053 0.000 1.112 310 L HN -0.213 nan 8.230 nan 0.000 0.458 311 P HA -0.052 nan 4.420 nan 0.000 0.258 311 P C -1.950 175.359 177.300 0.015 0.000 1.172 311 P CA -0.632 62.479 63.100 0.019 0.000 0.762 311 P CB 0.059 31.766 31.700 0.012 0.000 0.764 312 P HA -0.137 nan 4.420 nan 0.000 0.220 312 P C 0.855 178.157 177.300 0.003 0.000 1.152 312 P CA 1.323 64.431 63.100 0.014 0.000 0.812 312 P CB 0.235 31.945 31.700 0.017 0.000 0.792 313 N N 0.478 119.178 118.700 0.001 0.000 2.171 313 N HA -0.074 4.666 4.740 -0.000 0.000 0.184 313 N C 1.975 177.481 175.510 -0.008 0.000 1.021 313 N CA 1.337 54.383 53.050 -0.006 0.000 0.854 313 N CB -0.613 37.871 38.487 -0.005 0.000 0.994 313 N HN 0.073 nan 8.380 nan 0.000 0.426 314 A N 1.774 124.591 122.820 -0.005 0.000 1.892 314 A HA -0.150 4.170 4.320 -0.000 0.000 0.218 314 A C 2.224 179.801 177.584 -0.013 0.000 1.188 314 A CA 1.242 53.274 52.037 -0.008 0.000 0.631 314 A CB -0.751 18.246 19.000 -0.005 0.000 0.822 314 A HN 0.102 nan 8.150 nan 0.000 0.447 315 L N -0.661 120.556 121.223 -0.011 0.000 2.012 315 L HA -0.140 4.200 4.340 -0.000 0.000 0.210 315 L C 2.611 179.472 176.870 -0.015 0.000 1.073 315 L CA 2.388 57.218 54.840 -0.015 0.000 0.748 315 L CB -0.864 41.192 42.059 -0.004 0.000 0.891 315 L HN 0.528 nan 8.230 nan 0.000 0.431 316 R N -0.530 119.961 120.500 -0.015 0.000 2.073 316 R HA -0.060 4.280 4.340 -0.000 0.000 0.229 316 R C 2.309 178.594 176.300 -0.025 0.000 1.120 316 R CA 1.162 57.248 56.100 -0.024 0.000 0.967 316 R CB -0.171 30.109 30.300 -0.033 0.000 0.862 316 R HN 0.297 nan 8.270 nan 0.000 0.436 317 I N 0.206 120.764 120.570 -0.020 0.000 2.353 317 I HA -0.201 3.969 4.170 -0.000 0.000 0.248 317 I C 2.033 178.141 176.117 -0.015 0.000 1.119 317 I CA 0.959 62.248 61.300 -0.017 0.000 1.417 317 I CB -0.146 37.846 38.000 -0.014 0.000 1.078 317 I HN 0.187 nan 8.210 nan 0.000 0.421 318 S N 0.737 116.427 115.700 -0.016 0.000 2.356 318 S HA -0.249 4.221 4.470 -0.000 0.000 0.223 318 S C 1.994 176.585 174.600 -0.014 0.000 1.032 318 S CA 1.623 59.814 58.200 -0.016 0.000 1.005 318 S CB -0.240 62.947 63.200 -0.023 0.000 0.867 318 S HN 0.360 nan 8.310 nan 0.000 0.449 319 K N 1.611 122.003 120.400 -0.014 0.000 2.063 319 K HA -0.150 4.170 4.320 -0.000 0.000 0.208 319 K C 2.298 178.895 176.600 -0.005 0.000 1.048 319 K CA 1.696 57.979 56.287 -0.007 0.000 0.928 319 K CB -0.288 32.211 32.500 -0.003 0.000 0.713 319 K HN 0.243 nan 8.250 nan 0.000 0.442 320 E N -0.158 120.035 120.200 -0.012 0.000 2.110 320 E HA -0.130 4.219 4.350 -0.000 0.000 0.193 320 E C 1.823 178.421 176.600 -0.003 0.000 0.988 320 E CA 1.218 57.612 56.400 -0.010 0.000 0.804 320 E CB -0.527 29.163 29.700 -0.017 0.000 0.745 320 E HN 0.370 nan 8.360 nan 0.000 0.458 321 V N 0.113 120.025 119.914 -0.004 0.000 2.548 321 V HA -0.068 4.052 4.120 -0.000 0.000 0.249 321 V C 2.352 178.448 176.094 0.003 0.000 1.055 321 V CA 1.925 64.225 62.300 -0.001 0.000 1.065 321 V CB -0.375 31.446 31.823 -0.003 0.000 0.681 321 V HN 0.550 nan 8.190 nan 0.000 0.462 322 I N -0.626 119.946 120.570 0.003 0.000 2.202 322 I HA -0.140 4.030 4.170 -0.000 0.000 0.242 322 I C 2.650 178.777 176.117 0.016 0.000 1.091 322 I CA 1.329 62.634 61.300 0.007 0.000 1.368 322 I CB -0.372 37.631 38.000 0.004 0.000 1.058 322 I HN 0.206 nan 8.210 nan 0.000 0.410 323 R N 0.317 120.828 120.500 0.017 0.000 2.175 323 R HA 0.034 4.374 4.340 -0.000 0.000 0.202 323 R C 2.104 178.418 176.300 0.024 0.000 1.018 323 R CA 0.340 56.454 56.100 0.024 0.000 1.029 323 R CB -0.295 30.021 30.300 0.025 0.000 0.959 323 R HN 0.275 nan 8.270 nan 0.000 0.480 324 K N 1.905 122.316 120.400 0.018 0.000 2.032 324 K HA -0.178 4.142 4.320 -0.000 0.000 0.209 324 K C 1.962 178.577 176.600 0.025 0.000 1.048 324 K CA 1.793 58.092 56.287 0.020 0.000 0.927 324 K CB -0.007 32.500 32.500 0.012 0.000 0.712 324 K HN 0.092 nan 8.250 nan 0.000 0.441 325 R N -0.191 120.323 120.500 0.023 0.000 2.316 325 R HA -0.030 4.310 4.340 -0.000 0.000 0.202 325 R C 0.687 177.005 176.300 0.029 0.000 1.029 325 R CA 0.976 57.091 56.100 0.024 0.000 1.018 325 R CB 0.037 30.350 30.300 0.021 0.000 0.888 325 R HN 0.228 nan 8.270 nan 0.000 0.471 326 E N 1.080 121.299 120.200 0.033 0.000 2.472 326 E HA 0.057 4.406 4.350 -0.000 0.000 0.196 326 E C 1.504 178.110 176.600 0.011 0.000 1.033 326 E CA -0.017 56.405 56.400 0.037 0.000 0.886 326 E CB 0.207 29.946 29.700 0.065 0.000 0.944 326 E HN 0.416 nan 8.360 nan 0.000 0.492 327 R N 1.092 121.602 120.500 0.018 0.000 2.092 327 R HA -0.107 4.233 4.340 -0.000 0.000 0.231 327 R C 2.541 178.877 176.300 0.059 0.000 1.119 327 R CA 1.631 57.730 56.100 -0.001 0.000 0.970 327 R CB -0.309 30.032 30.300 0.067 0.000 0.864 327 R HN 0.256 nan 8.270 nan 0.000 0.440 328 E N 1.846 122.103 120.200 0.096 0.000 2.110 328 E HA -0.239 4.110 4.350 -0.000 0.000 0.193 328 E C 1.827 178.447 176.600 0.032 0.000 0.988 328 E CA 1.692 58.157 56.400 0.109 0.000 0.804 328 E CB -0.322 29.410 29.700 0.054 0.000 0.745 328 E HN 0.116 nan 8.360 nan 0.000 0.458 329 K N 0.253 120.628 120.400 -0.041 0.000 2.026 329 K HA 0.045 4.365 4.320 -0.000 0.000 0.208 329 K C 2.094 178.573 176.600 -0.201 0.000 1.048 329 K CA 1.418 57.616 56.287 -0.149 0.000 0.929 329 K CB -0.594 31.780 32.500 -0.211 0.000 0.713 329 K HN 0.425 nan 8.250 nan 0.000 0.439 330 L N 0.118 121.238 121.223 -0.173 0.000 2.042 330 L HA -0.229 4.111 4.340 -0.000 0.000 0.210 330 L C 2.538 179.317 176.870 -0.151 0.000 1.076 330 L CA 1.432 56.165 54.840 -0.178 0.000 0.749 330 L CB -0.716 41.247 42.059 -0.160 0.000 0.893 330 L HN 0.383 nan 8.230 nan 0.000 0.432 331 H N -0.288 118.762 119.070 -0.034 0.000 2.387 331 H HA -0.087 4.469 4.556 -0.000 0.000 0.299 331 H C 2.275 177.578 175.328 -0.042 0.000 1.090 331 H CA 1.458 57.493 56.048 -0.021 0.000 1.332 331 H CB -0.064 29.691 29.762 -0.012 0.000 1.386 331 H HN 0.373 nan 8.280 nan 0.000 0.516 332 A N 0.619 123.467 122.820 0.047 0.000 1.930 332 A HA -0.083 4.237 4.320 -0.000 0.000 0.217 332 A C 2.840 180.393 177.584 -0.051 0.000 1.175 332 A CA 1.375 53.404 52.037 -0.014 0.000 0.627 332 A CB -0.718 18.254 19.000 -0.046 0.000 0.815 332 A HN 0.201 nan 8.150 nan 0.000 0.443 333 V N 0.960 120.816 119.914 -0.097 0.000 2.307 333 V HA -0.256 3.863 4.120 -0.000 0.000 0.245 333 V C 2.488 178.549 176.094 -0.055 0.000 1.045 333 V CA 2.267 64.507 62.300 -0.101 0.000 1.024 333 V CB -1.112 30.618 31.823 -0.155 0.000 0.651 333 V HN 0.736 nan 8.190 nan 0.000 0.449 334 N N 1.001 119.681 118.700 -0.033 0.000 2.061 334 N HA -0.210 4.530 4.740 -0.000 0.000 0.193 334 N C 1.757 177.261 175.510 -0.011 0.000 1.030 334 N CA 2.140 55.185 53.050 -0.008 0.000 0.856 334 N CB -0.460 38.047 38.487 0.033 0.000 1.023 334 N HN 0.415 nan 8.380 nan 0.000 0.424 335 A N 0.058 122.881 122.820 0.004 0.000 1.908 335 A HA -0.198 4.122 4.320 -0.000 0.000 0.218 335 A C 2.208 179.769 177.584 -0.039 0.000 1.181 335 A CA 2.323 54.355 52.037 -0.007 0.000 0.627 335 A CB -1.257 17.745 19.000 0.003 0.000 0.818 335 A HN 0.492 nan 8.150 nan 0.000 0.445 336 E N -0.145 120.025 120.200 -0.049 0.000 2.072 336 E HA -0.165 4.185 4.350 -0.000 0.000 0.190 336 E C 1.905 178.449 176.600 -0.093 0.000 0.982 336 E CA 1.388 57.749 56.400 -0.065 0.000 0.803 336 E CB -0.468 29.197 29.700 -0.059 0.000 0.755 336 E HN 0.798 nan 8.360 nan 0.000 0.453 337 E N -0.431 119.708 120.200 -0.101 0.000 2.058 337 E HA -0.169 4.181 4.350 -0.000 0.000 0.194 337 E C 2.417 178.898 176.600 -0.199 0.000 0.997 337 E CA 1.540 57.851 56.400 -0.148 0.000 0.801 337 E CB -0.413 29.201 29.700 -0.143 0.000 0.746 337 E HN 0.500 nan 8.360 nan 0.000 0.450 338 C N 1.282 120.488 119.300 -0.157 0.000 2.413 338 C HA -0.106 4.354 4.460 -0.000 0.000 0.276 338 C C 2.344 177.213 174.990 -0.203 0.000 1.248 338 C CA 0.462 59.371 59.018 -0.180 0.000 1.742 338 C CB -1.113 26.581 27.740 -0.078 0.000 2.017 338 C HN 0.459 nan 8.230 nan 0.000 0.481 339 N N 0.891 119.509 118.700 -0.137 0.000 2.149 339 N HA -0.105 4.634 4.740 -0.000 0.000 0.188 339 N C 1.699 177.114 175.510 -0.158 0.000 1.019 339 N CA 1.203 54.182 53.050 -0.118 0.000 0.857 339 N CB -0.452 37.988 38.487 -0.078 0.000 0.997 339 N HN 0.371 nan 8.380 nan 0.000 0.426 340 V N 1.683 121.485 119.914 -0.187 0.000 2.307 340 V HA -0.129 3.990 4.120 -0.000 0.000 0.245 340 V C 2.494 178.401 176.094 -0.313 0.000 1.045 340 V CA 0.983 63.162 62.300 -0.203 0.000 1.024 340 V CB -0.465 31.250 31.823 -0.181 0.000 0.651 340 V HN 0.213 nan 8.190 nan 0.000 0.449 341 L N -0.357 120.577 121.223 -0.482 0.000 2.012 341 L HA -0.302 4.038 4.340 -0.000 0.000 0.210 341 L C 2.705 178.991 176.870 -0.973 0.000 1.073 341 L CA 2.089 56.392 54.840 -0.894 0.000 0.748 341 L CB -0.583 40.743 42.059 -1.222 0.000 0.891 341 L HN 0.413 nan 8.230 nan 0.000 0.431 342 Q N -0.418 119.007 119.800 -0.624 0.000 2.197 342 Q HA -0.242 4.097 4.340 -0.000 0.000 0.211 342 Q C 1.997 177.975 176.000 -0.037 0.000 0.993 342 Q CA 1.949 57.652 55.803 -0.166 0.000 0.883 342 Q CB -0.226 28.479 28.738 -0.056 0.000 0.916 342 Q HN 0.610 nan 8.270 nan 0.000 0.418 343 G N 0.046 108.775 108.800 -0.119 0.000 2.404 343 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.213 343 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.213 343 G C 1.393 176.268 174.900 -0.041 0.000 1.189 343 G CA 0.168 45.236 45.100 -0.054 0.000 0.796 343 G HN 0.153 nan 8.290 nan 0.000 0.532 344 R N -0.186 120.228 120.500 -0.144 0.000 2.103 344 R HA -0.095 4.245 4.340 -0.000 0.000 0.242 344 R C 2.285 178.619 176.300 0.058 0.000 1.142 344 R CA 1.144 57.185 56.100 -0.099 0.000 0.960 344 R CB -0.607 29.567 30.300 -0.211 0.000 0.858 344 R HN 0.480 nan 8.270 nan 0.000 0.439 345 W N 0.108 121.434 121.300 0.044 0.000 2.364 345 W HA -0.123 4.536 4.660 -0.000 0.000 0.281 345 W C 1.381 177.943 176.519 0.070 0.000 1.219 345 W CA 0.453 57.859 57.345 0.101 0.000 1.220 345 W CB -0.336 29.218 29.460 0.157 0.000 1.127 345 W HN 0.025 nan 8.180 nan 0.000 0.556 346 L N 0.519 121.898 121.223 0.260 0.000 2.628 346 L HA 0.086 4.426 4.340 -0.000 0.000 0.229 346 L C 1.310 178.236 176.870 0.093 0.000 1.137 346 L CA -0.019 54.915 54.840 0.157 0.000 0.909 346 L CB -1.342 40.795 42.059 0.131 0.000 1.137 346 L HN -0.219 nan 8.230 nan 0.000 0.470 347 S N -2.224 113.526 115.700 0.083 0.000 2.592 347 S HA 0.344 4.813 4.470 -0.000 0.000 0.271 347 S C 1.384 176.008 174.600 0.041 0.000 1.326 347 S CA 0.104 58.333 58.200 0.048 0.000 1.024 347 S CB 0.722 63.943 63.200 0.034 0.000 0.921 347 S HN 0.333 nan 8.310 nan 0.000 0.527 348 D N 1.115 121.532 120.400 0.029 0.000 2.123 348 D HA -0.135 4.505 4.640 -0.000 0.000 0.196 348 D C 1.676 177.989 176.300 0.022 0.000 0.992 348 D CA 1.799 55.813 54.000 0.022 0.000 0.833 348 D CB -0.963 39.848 40.800 0.017 0.000 0.954 348 D HN 0.874 nan 8.370 nan 0.000 0.455 349 E N -0.994 119.221 120.200 0.025 0.000 2.051 349 E HA -0.096 4.254 4.350 -0.000 0.000 0.192 349 E C 2.346 178.966 176.600 0.034 0.000 0.991 349 E CA 1.157 57.575 56.400 0.029 0.000 0.799 349 E CB -0.275 29.442 29.700 0.029 0.000 0.748 349 E HN 0.691 nan 8.360 nan 0.000 0.449 350 C N 0.520 119.840 119.300 0.032 0.000 2.466 350 C HA -0.086 4.374 4.460 -0.000 0.000 0.278 350 C C 2.815 177.779 174.990 -0.044 0.000 1.288 350 C CA 1.333 60.359 59.018 0.014 0.000 1.722 350 C CB -0.984 26.798 27.740 0.070 0.000 2.017 350 C HN 0.423 nan 8.230 nan 0.000 0.488 351 T N 1.835 116.379 114.554 -0.017 0.000 2.635 351 T HA -0.169 4.181 4.350 -0.000 0.000 0.267 351 T C 1.578 176.264 174.700 -0.023 0.000 1.040 351 T CA 2.207 64.289 62.100 -0.031 0.000 1.156 351 T CB -0.507 68.362 68.868 0.003 0.000 0.863 351 T HN 0.567 nan 8.240 nan 0.000 0.430 352 N N 1.334 120.036 118.700 0.003 0.000 2.120 352 N HA -0.006 4.734 4.740 -0.000 0.000 0.188 352 N C 2.129 177.659 175.510 0.034 0.000 1.024 352 N CA 1.345 54.403 53.050 0.013 0.000 0.852 352 N CB -0.765 37.732 38.487 0.016 0.000 1.003 352 N HN 0.442 nan 8.380 nan 0.000 0.424 353 A N 0.800 123.659 122.820 0.066 0.000 1.865 353 A HA -0.121 4.199 4.320 -0.000 0.000 0.217 353 A C 2.515 180.230 177.584 0.218 0.000 1.191 353 A CA 1.752 53.898 52.037 0.181 0.000 0.623 353 A CB -0.986 18.129 19.000 0.191 0.000 0.826 353 A HN 0.110 nan 8.150 nan 0.000 0.444 354 V N 0.506 120.434 119.914 0.025 0.000 2.407 354 V HA -0.247 3.873 4.120 -0.000 0.000 0.248 354 V C 2.765 178.870 176.094 0.018 0.000 1.055 354 V CA 1.950 64.214 62.300 -0.060 0.000 1.049 354 V CB -0.965 30.604 31.823 -0.424 0.000 0.662 354 V HN 0.627 nan 8.190 nan 0.000 0.455 355 V N -0.466 119.448 119.914 0.001 0.000 2.407 355 V HA -0.271 3.849 4.120 -0.000 0.000 0.248 355 V C 2.200 178.301 176.094 0.011 0.000 1.055 355 V CA 2.588 64.892 62.300 0.008 0.000 1.049 355 V CB -1.057 30.765 31.823 -0.001 0.000 0.662 355 V HN 0.648 nan 8.190 nan 0.000 0.455 356 N N 0.482 119.185 118.700 0.004 0.000 2.106 356 N HA -0.160 4.580 4.740 -0.000 0.000 0.188 356 N C 1.793 177.232 175.510 -0.119 0.000 1.029 356 N CA 2.203 55.202 53.050 -0.086 0.000 0.848 356 N CB -0.340 38.048 38.487 -0.164 0.000 1.007 356 N HN 0.559 nan 8.380 nan 0.000 0.423 357 F N 1.340 121.286 119.950 -0.007 0.000 2.259 357 F HA 0.091 4.618 4.527 -0.000 0.000 0.298 357 F C 2.359 178.160 175.800 0.001 0.000 1.088 357 F CA 0.430 58.431 58.000 0.002 0.000 1.358 357 F CB -0.207 38.795 39.000 0.003 0.000 1.040 357 F HN -0.002 nan 8.300 nan 0.000 0.505 358 L N -1.167 120.147 121.223 0.152 0.000 2.131 358 L HA -0.212 4.128 4.340 -0.000 0.000 0.210 358 L C 2.272 179.170 176.870 0.047 0.000 1.092 358 L CA 1.027 55.920 54.840 0.088 0.000 0.759 358 L CB -0.673 41.423 42.059 0.063 0.000 0.903 358 L HN 0.017 nan 8.230 nan 0.000 0.435 359 S N -0.914 114.797 115.700 0.017 0.000 2.481 359 S HA 0.012 4.482 4.470 -0.000 0.000 0.231 359 S C 1.051 175.643 174.600 -0.013 0.000 0.996 359 S CA 0.449 58.644 58.200 -0.007 0.000 0.942 359 S CB -0.104 63.078 63.200 -0.030 0.000 0.768 359 S HN 0.339 nan 8.310 nan 0.000 0.520 360 R N 0.000 120.495 120.500 -0.009 0.000 2.786 360 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 360 R CA 0.000 56.100 56.100 0.000 0.000 0.921 360 R CB 0.000 30.303 30.300 0.005 0.000 0.687 360 R HN 0.000 nan 8.270 nan 0.000 0.535