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 2z37_1_C DATA FIRST_RESID 146 DATA SEQUENCE DLSGIISRDQ FYKMLKHMND NDcHAVGFFT YDAFITAAKS FPSFGNTGDL DATA SEQUENCE AMRKKEIAAF FGQTSHETTG GWSGAPDGAN TWGYcYKEEI DKSDPHCDSN DATA SEQUENCE NLEWPCAPGK FYYGRGPMML SWNYNYGPCG RDLGLELLKN PDVASSDPVI DATA SEQUENCE AFKTAIWFWM TPQAPKPSCH DVITDQWEPS AADISAGRLP GYGVITNIIN DATA SEQUENCE GGLEcAGRDV AKVQDRISFY TRYCGMFGVD PGSNIDcDNQ RPFN 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 146 D HA 0.000 nan 4.640 nan 0.000 0.175 146 D C 0.000 176.271 176.300 -0.048 0.000 2.045 146 D CA 0.000 53.966 54.000 -0.056 0.000 0.868 146 D CB 0.000 40.778 40.800 -0.037 0.000 0.688 147 L N 1.404 122.580 121.223 -0.078 0.000 2.610 147 L HA 0.031 4.371 4.340 0.000 0.000 0.232 147 L C 2.138 179.038 176.870 0.050 0.000 1.149 147 L CA 1.122 55.941 54.840 -0.036 0.000 0.872 147 L CB -0.340 41.681 42.059 -0.063 0.000 0.992 147 L HN 0.131 nan 8.230 nan 0.000 0.447 148 S N -0.469 115.260 115.700 0.049 0.000 2.469 148 S HA -0.113 4.357 4.470 0.000 0.000 0.238 148 S C 1.861 176.539 174.600 0.129 0.000 0.998 148 S CA 0.967 59.262 58.200 0.157 0.000 0.957 148 S CB -0.494 62.796 63.200 0.150 0.000 0.764 148 S HN 0.458 nan 8.310 nan 0.000 0.514 149 G N 0.511 109.354 108.800 0.073 0.000 2.777 149 G HA2 0.222 4.182 3.960 0.000 0.000 0.211 149 G HA3 0.222 4.182 3.960 0.000 0.000 0.211 149 G C 1.179 176.116 174.900 0.061 0.000 1.149 149 G CA 0.207 45.341 45.100 0.058 0.000 0.785 149 G HN 0.482 nan 8.290 nan 0.000 0.536 150 I N -0.115 120.497 120.570 0.068 0.000 3.039 150 I HA 0.398 4.568 4.170 0.000 0.000 0.270 150 I C 0.506 176.720 176.117 0.162 0.000 1.150 150 I CA 0.476 61.804 61.300 0.047 0.000 1.448 150 I CB 0.269 38.247 38.000 -0.037 0.000 1.197 150 I HN 0.027 nan 8.210 nan 0.000 0.450 151 I N 1.487 122.197 120.570 0.234 0.000 2.468 151 I HA 0.195 4.365 4.170 0.000 0.000 0.285 151 I C 0.246 176.539 176.117 0.294 0.000 1.039 151 I CA -0.329 61.180 61.300 0.348 0.000 1.074 151 I CB 1.409 39.658 38.000 0.415 0.000 1.228 151 I HN 0.069 nan 8.210 nan 0.000 0.436 152 S N 6.215 121.994 115.700 0.132 0.000 2.632 152 S HA 0.354 4.824 4.470 0.000 0.000 0.267 152 S C 1.216 175.570 174.600 -0.411 0.000 1.276 152 S CA -0.470 57.711 58.200 -0.031 0.000 0.998 152 S CB 1.666 64.835 63.200 -0.053 0.000 0.953 152 S HN 0.877 nan 8.310 nan 0.000 0.547 153 R N 0.492 120.458 120.500 -0.891 0.000 2.096 153 R HA -0.166 4.174 4.340 0.000 0.000 0.240 153 R C 1.125 177.200 176.300 -0.374 0.000 1.139 153 R CA 2.305 57.674 56.100 -1.218 0.000 0.952 153 R CB -0.686 29.182 30.300 -0.721 0.000 0.854 153 R HN 0.776 nan 8.270 nan 0.000 0.436 154 D N 0.205 120.488 120.400 -0.195 0.000 2.117 154 D HA -0.175 4.465 4.640 0.000 0.000 0.197 154 D C 2.034 178.272 176.300 -0.103 0.000 0.987 154 D CA 1.230 55.186 54.000 -0.073 0.000 0.829 154 D CB -0.269 40.485 40.800 -0.076 0.000 0.961 154 D HN 0.425 nan 8.370 nan 0.000 0.460 155 Q N -0.477 119.228 119.800 -0.159 0.000 2.061 155 Q HA -0.157 4.183 4.340 0.000 0.000 0.204 155 Q C 2.114 177.939 176.000 -0.291 0.000 0.984 155 Q CA 0.955 56.622 55.803 -0.228 0.000 0.846 155 Q CB -0.281 28.319 28.738 -0.229 0.000 0.902 155 Q HN 0.284 nan 8.270 nan 0.000 0.421 156 F N -0.094 119.577 119.950 -0.464 0.000 2.091 156 F HA -0.295 4.232 4.527 0.000 0.000 0.299 156 F C 1.582 177.016 175.800 -0.611 0.000 1.103 156 F CA 1.558 59.173 58.000 -0.642 0.000 1.228 156 F CB -0.140 38.498 39.000 -0.604 0.000 0.984 156 F HN 0.061 nan 8.300 nan 0.000 0.477 157 Y N 0.145 120.389 120.300 -0.094 0.000 2.457 157 Y HA -0.034 4.516 4.550 0.000 0.000 0.292 157 Y C 2.389 178.150 175.900 -0.231 0.000 1.125 157 Y CA 1.168 59.180 58.100 -0.147 0.000 1.254 157 Y CB -0.713 37.729 38.460 -0.030 0.000 1.012 157 Y HN 0.055 nan 8.280 nan 0.000 0.555 158 K N 0.157 120.487 120.400 -0.116 0.000 2.057 158 K HA -0.158 4.162 4.320 0.000 0.000 0.206 158 K C 1.855 178.334 176.600 -0.203 0.000 1.050 158 K CA 1.325 57.518 56.287 -0.157 0.000 0.935 158 K CB -0.129 32.277 32.500 -0.156 0.000 0.715 158 K HN 0.246 nan 8.250 nan 0.000 0.439 159 M N 0.510 119.920 119.600 -0.317 0.000 2.067 159 M HA -0.133 4.347 4.480 0.000 0.000 0.260 159 M C 0.946 177.114 176.300 -0.220 0.000 1.069 159 M CA 1.383 56.501 55.300 -0.303 0.000 1.117 159 M CB -0.044 32.099 32.600 -0.762 0.000 1.334 159 M HN 0.039 nan 8.290 nan 0.000 0.407 160 L N 1.697 122.673 121.223 -0.412 0.000 2.990 160 L HA 0.128 4.468 4.340 0.000 0.000 0.231 160 L C 1.552 178.304 176.870 -0.197 0.000 1.341 160 L CA -0.357 54.294 54.840 -0.315 0.000 1.208 160 L CB -0.510 41.196 42.059 -0.590 0.000 1.571 160 L HN 0.317 nan 8.230 nan 0.000 0.453 161 K N -1.461 118.800 120.400 -0.233 0.000 2.362 161 K HA -0.109 4.211 4.320 0.000 0.000 0.200 161 K C 0.918 177.196 176.600 -0.537 0.000 1.046 161 K CA 1.014 57.088 56.287 -0.354 0.000 0.952 161 K CB 0.084 32.334 32.500 -0.416 0.000 0.753 161 K HN 0.464 nan 8.250 nan 0.000 0.466 162 H N 0.797 119.652 119.070 -0.359 0.000 2.755 162 H HA 0.169 4.725 4.556 0.000 0.000 0.273 162 H C 1.730 176.882 175.328 -0.293 0.000 1.055 162 H CA 0.422 56.131 56.048 -0.565 0.000 1.191 162 H CB 0.434 29.295 29.762 -1.501 0.000 1.536 162 H HN 0.399 nan 8.280 nan 0.000 0.529 163 M N -0.871 118.724 119.600 -0.008 0.000 2.476 163 M HA 0.031 4.511 4.480 0.000 0.000 0.262 163 M C 0.120 176.507 176.300 0.144 0.000 1.079 163 M CA 1.301 56.683 55.300 0.137 0.000 1.104 163 M CB 0.114 32.854 32.600 0.233 0.000 1.409 163 M HN -0.152 nan 8.290 nan 0.000 0.467 164 N N 1.114 119.864 118.700 0.083 0.000 2.251 164 N HA 0.141 4.881 4.740 0.000 0.000 0.217 164 N C -0.822 174.714 175.510 0.044 0.000 1.124 164 N CA 0.032 53.127 53.050 0.074 0.000 0.843 164 N CB 0.105 38.629 38.487 0.061 0.000 1.024 164 N HN 0.387 nan 8.380 nan 0.000 0.501 165 D N 0.599 121.028 120.400 0.048 0.000 2.313 165 D HA 0.081 4.721 4.640 0.000 0.000 0.247 165 D C 1.222 177.570 176.300 0.081 0.000 1.094 165 D CA -0.325 53.723 54.000 0.080 0.000 0.925 165 D CB 0.883 41.758 40.800 0.124 0.000 1.188 165 D HN 0.105 nan 8.370 nan 0.000 0.430 166 N N 1.301 120.045 118.700 0.075 0.000 2.289 166 N HA -0.166 4.574 4.740 0.000 0.000 0.184 166 N C 0.552 176.059 175.510 -0.006 0.000 1.016 166 N CA 0.876 53.944 53.050 0.030 0.000 0.872 166 N CB -0.102 38.405 38.487 0.034 0.000 0.973 166 N HN 0.320 nan 8.380 nan 0.000 0.433 167 D N -0.414 120.030 120.400 0.072 0.000 2.348 167 D HA 0.036 4.676 4.640 0.000 0.000 0.216 167 D C 0.153 176.362 176.300 -0.152 0.000 0.970 167 D CA 0.257 54.275 54.000 0.030 0.000 0.889 167 D CB -0.142 40.772 40.800 0.189 0.000 0.912 167 D HN 0.281 nan 8.370 nan 0.000 0.524 168 c N -0.561 117.971 118.600 -0.113 0.000 2.345 168 c HA 0.284 4.854 4.570 0.000 0.000 0.369 168 c C 1.468 175.238 174.090 -0.534 0.000 1.273 168 c CA -0.613 55.569 56.329 -0.246 0.000 2.310 168 c CB 0.748 43.297 42.510 0.066 0.000 2.219 168 c HN 0.438 nan 8.230 nan 0.000 0.587 169 H N -0.298 118.691 119.070 -0.135 0.000 3.233 169 H HA 0.278 4.834 4.556 0.000 0.000 0.263 169 H C 0.540 175.835 175.328 -0.055 0.000 1.168 169 H CA 0.553 56.528 56.048 -0.121 0.000 1.159 169 H CB 0.374 30.000 29.762 -0.228 0.000 1.593 169 H HN 0.634 nan 8.280 nan 0.000 0.580 170 A N 1.331 124.208 122.820 0.095 0.000 2.674 170 A HA 0.328 4.648 4.320 0.000 0.000 0.286 170 A C 0.210 177.909 177.584 0.191 0.000 0.980 170 A CA -0.265 51.834 52.037 0.103 0.000 1.028 170 A CB 0.033 19.154 19.000 0.201 0.000 1.199 170 A HN -0.000 nan 8.150 nan 0.000 0.499 171 V N 0.742 120.733 119.914 0.127 0.000 2.557 171 V HA 0.344 4.464 4.120 0.000 0.000 0.301 171 V C 1.706 177.898 176.094 0.163 0.000 1.026 171 V CA 1.837 64.219 62.300 0.136 0.000 1.137 171 V CB 0.161 32.027 31.823 0.071 0.000 0.917 171 V HN 1.465 nan 8.190 nan 0.000 0.484 172 G N 4.266 113.183 108.800 0.196 0.000 2.184 172 G HA2 -0.370 3.590 3.960 0.000 0.000 0.264 172 G HA3 -0.370 3.590 3.960 0.000 0.000 0.264 172 G C 0.544 175.577 174.900 0.222 0.000 0.975 172 G CA 0.802 46.015 45.100 0.188 0.000 0.642 172 G HN 0.768 nan 8.290 nan 0.000 0.536 173 F N 0.577 120.565 119.950 0.063 0.000 2.123 173 F HA 0.507 5.034 4.527 0.000 0.000 0.289 173 F C 1.109 176.896 175.800 -0.022 0.000 1.099 173 F CA 0.193 58.140 58.000 -0.089 0.000 1.234 173 F CB 0.028 38.824 39.000 -0.341 0.000 1.034 173 F HN 0.006 nan 8.300 nan 0.000 0.479 174 F N 2.237 122.391 119.950 0.341 0.000 2.439 174 F HA 0.255 4.782 4.527 0.000 0.000 0.356 174 F C 0.670 176.782 175.800 0.520 0.000 1.161 174 F CA -0.540 57.694 58.000 0.390 0.000 1.151 174 F CB -0.344 38.994 39.000 0.564 0.000 1.222 174 F HN -0.118 nan 8.300 nan 0.000 0.558 175 T N -0.554 114.322 114.554 0.537 0.000 2.943 175 T HA 0.192 4.542 4.350 0.000 0.000 0.284 175 T C 0.860 175.603 174.700 0.072 0.000 1.015 175 T CA -0.560 61.787 62.100 0.412 0.000 1.042 175 T CB 1.082 70.098 68.868 0.248 0.000 1.055 175 T HN 0.496 nan 8.240 nan 0.000 0.500 176 Y N 1.592 121.595 120.300 -0.494 0.000 2.128 176 Y HA -0.175 4.375 4.550 0.000 0.000 0.284 176 Y C 1.869 177.520 175.900 -0.416 0.000 1.154 176 Y CA 2.231 59.671 58.100 -1.100 0.000 1.149 176 Y CB -0.634 37.355 38.460 -0.785 0.000 0.976 176 Y HN 0.739 nan 8.280 nan 0.000 0.505 177 D N 0.079 120.373 120.400 -0.177 0.000 2.123 177 D HA -0.215 4.425 4.640 0.000 0.000 0.196 177 D C 2.307 178.500 176.300 -0.178 0.000 0.992 177 D CA 1.628 55.518 54.000 -0.184 0.000 0.833 177 D CB -0.690 40.096 40.800 -0.024 0.000 0.954 177 D HN 0.493 nan 8.370 nan 0.000 0.455 178 A N 0.218 123.008 122.820 -0.050 0.000 1.933 178 A HA -0.166 4.154 4.320 0.000 0.000 0.218 178 A C 2.095 179.663 177.584 -0.026 0.000 1.175 178 A CA 1.042 53.117 52.037 0.063 0.000 0.628 178 A CB -0.911 18.242 19.000 0.255 0.000 0.814 178 A HN 0.268 nan 8.150 nan 0.000 0.444 179 F N 0.855 120.520 119.950 -0.475 0.000 2.102 179 F HA -0.145 4.382 4.527 0.000 0.000 0.298 179 F C 1.936 177.437 175.800 -0.499 0.000 1.105 179 F CA 1.406 58.874 58.000 -0.885 0.000 1.239 179 F CB -0.141 38.233 39.000 -1.043 0.000 0.991 179 F HN 0.135 nan 8.300 nan 0.000 0.474 180 I N 0.205 120.356 120.570 -0.698 0.000 2.286 180 I HA -0.256 3.914 4.170 0.000 0.000 0.248 180 I C 2.285 178.143 176.117 -0.433 0.000 1.115 180 I CA 1.671 62.582 61.300 -0.648 0.000 1.392 180 I CB -1.853 35.789 38.000 -0.596 0.000 1.065 180 I HN 0.202 nan 8.210 nan 0.000 0.418 181 T N 1.318 115.689 114.554 -0.305 0.000 2.737 181 T HA -0.087 4.264 4.350 0.000 0.000 0.265 181 T C 2.087 176.697 174.700 -0.149 0.000 1.038 181 T CA 1.533 63.526 62.100 -0.177 0.000 1.144 181 T CB -0.274 68.532 68.868 -0.103 0.000 0.866 181 T HN 0.443 nan 8.240 nan 0.000 0.434 182 A N 1.555 124.288 122.820 -0.145 0.000 1.908 182 A HA 0.086 4.406 4.320 0.000 0.000 0.218 182 A C 2.617 180.168 177.584 -0.055 0.000 1.181 182 A CA 1.897 53.914 52.037 -0.034 0.000 0.627 182 A CB -1.107 17.940 19.000 0.079 0.000 0.818 182 A HN 0.513 nan 8.150 nan 0.000 0.445 183 A N -0.369 122.279 122.820 -0.286 0.000 2.070 183 A HA -0.145 4.175 4.320 0.000 0.000 0.220 183 A C 2.001 179.578 177.584 -0.011 0.000 1.159 183 A CA 1.668 53.606 52.037 -0.164 0.000 0.656 183 A CB -0.410 18.362 19.000 -0.379 0.000 0.800 183 A HN 0.573 nan 8.150 nan 0.000 0.453 184 K N -0.021 120.327 120.400 -0.087 0.000 2.362 184 K HA -0.011 4.309 4.320 0.000 0.000 0.200 184 K C 1.652 178.193 176.600 -0.098 0.000 1.046 184 K CA 1.102 57.342 56.287 -0.077 0.000 0.952 184 K CB -0.059 32.384 32.500 -0.096 0.000 0.753 184 K HN 0.392 nan 8.250 nan 0.000 0.466 185 S N 0.235 115.849 115.700 -0.142 0.000 2.561 185 S HA 0.041 4.511 4.470 0.000 0.000 0.225 185 S C -0.091 174.063 174.600 -0.744 0.000 0.977 185 S CA 0.548 58.498 58.200 -0.417 0.000 0.926 185 S CB 0.061 62.960 63.200 -0.501 0.000 0.769 185 S HN 0.142 nan 8.310 nan 0.000 0.533 186 F N 0.456 120.375 119.950 -0.051 0.000 2.660 186 F HA 0.367 4.895 4.527 0.000 0.000 0.352 186 F C -2.255 173.542 175.800 -0.004 0.000 1.257 186 F CA -2.118 55.859 58.000 -0.038 0.000 1.200 186 F CB 1.162 40.113 39.000 -0.081 0.000 1.473 186 F HN -0.097 nan 8.300 nan 0.000 0.561 187 P HA -0.152 nan 4.420 nan 0.000 0.217 187 P C 1.438 178.783 177.300 0.075 0.000 1.148 187 P CA 1.412 64.543 63.100 0.051 0.000 0.828 187 P CB 0.295 32.002 31.700 0.012 0.000 0.783 188 S N -1.662 114.089 115.700 0.084 0.000 2.489 188 S HA -0.009 4.461 4.470 0.000 0.000 0.228 188 S C 0.577 175.254 174.600 0.128 0.000 0.995 188 S CA -0.137 58.114 58.200 0.085 0.000 0.934 188 S CB -0.789 62.439 63.200 0.047 0.000 0.771 188 S HN 0.110 nan 8.310 nan 0.000 0.522 189 F N 2.925 122.852 119.950 -0.039 0.000 2.533 189 F HA 0.435 4.962 4.527 0.000 0.000 0.378 189 F C 1.286 177.097 175.800 0.017 0.000 1.070 189 F CA 0.050 58.041 58.000 -0.016 0.000 1.172 189 F CB -0.303 38.635 39.000 -0.102 0.000 1.085 189 F HN 0.261 nan 8.300 nan 0.000 0.552 190 G N 4.439 112.968 108.800 -0.451 0.000 2.166 190 G HA2 -0.352 3.608 3.960 0.000 0.000 0.260 190 G HA3 -0.352 3.608 3.960 0.000 0.000 0.260 190 G C 0.579 175.385 174.900 -0.156 0.000 0.986 190 G CA 0.467 45.317 45.100 -0.418 0.000 0.683 190 G HN 0.680 nan 8.290 nan 0.000 0.527 191 N N -0.288 118.389 118.700 -0.038 0.000 2.184 191 N HA 0.130 4.870 4.740 0.000 0.000 0.234 191 N C -0.244 175.295 175.510 0.049 0.000 1.282 191 N CA 0.323 53.374 53.050 0.003 0.000 0.877 191 N CB 0.980 39.473 38.487 0.011 0.000 1.184 191 N HN 0.277 nan 8.380 nan 0.000 0.510 192 T N 0.508 115.113 114.554 0.085 0.000 2.758 192 T HA 0.639 4.989 4.350 0.000 0.000 0.285 192 T C 0.559 175.288 174.700 0.048 0.000 0.981 192 T CA -0.133 62.027 62.100 0.099 0.000 0.965 192 T CB 1.724 70.704 68.868 0.186 0.000 0.927 192 T HN 0.418 nan 8.240 nan 0.000 0.448 193 G N 4.158 112.980 108.800 0.036 0.000 2.660 193 G HA2 -0.073 3.887 3.960 0.000 0.000 0.247 193 G HA3 -0.073 3.887 3.960 0.000 0.000 0.247 193 G C -0.635 174.274 174.900 0.015 0.000 1.328 193 G CA -0.370 44.744 45.100 0.023 0.000 0.884 193 G HN 0.896 nan 8.290 nan 0.000 0.531 194 D N -0.811 119.597 120.400 0.013 0.000 2.393 194 D HA 0.401 5.041 4.640 0.000 0.000 0.246 194 D C 1.822 178.122 176.300 -0.001 0.000 1.275 194 D CA -0.183 53.822 54.000 0.008 0.000 0.979 194 D CB 0.208 41.015 40.800 0.012 0.000 1.101 194 D HN 0.720 nan 8.370 nan 0.000 0.505 195 L N 0.235 121.457 121.223 -0.002 0.000 2.042 195 L HA -0.088 4.252 4.340 0.000 0.000 0.210 195 L C 2.310 179.166 176.870 -0.024 0.000 1.076 195 L CA 2.454 57.286 54.840 -0.013 0.000 0.749 195 L CB -1.159 40.899 42.059 -0.002 0.000 0.893 195 L HN 0.611 nan 8.230 nan 0.000 0.432 196 A N -1.035 121.782 122.820 -0.005 0.000 1.902 196 A HA -0.270 4.050 4.320 0.000 0.000 0.217 196 A C 2.400 179.982 177.584 -0.003 0.000 1.181 196 A CA 2.049 54.086 52.037 0.000 0.000 0.623 196 A CB -0.653 18.358 19.000 0.019 0.000 0.818 196 A HN 0.572 nan 8.150 nan 0.000 0.443 197 M N -0.785 118.819 119.600 0.007 0.000 2.132 197 M HA -0.161 4.319 4.480 0.000 0.000 0.263 197 M C 2.229 178.528 176.300 -0.002 0.000 1.065 197 M CA 1.633 56.945 55.300 0.021 0.000 1.122 197 M CB -0.122 32.493 32.600 0.026 0.000 1.365 197 M HN 0.382 nan 8.290 nan 0.000 0.411 198 R N 0.155 120.631 120.500 -0.040 0.000 2.075 198 R HA -0.111 4.230 4.340 0.000 0.000 0.232 198 R C 2.164 178.357 176.300 -0.178 0.000 1.126 198 R CA 1.719 57.765 56.100 -0.091 0.000 0.963 198 R CB -0.278 29.969 30.300 -0.089 0.000 0.858 198 R HN 0.409 nan 8.270 nan 0.000 0.435 199 K N 0.661 120.924 120.400 -0.229 0.000 2.057 199 K HA -0.159 4.161 4.320 0.000 0.000 0.207 199 K C 2.082 178.477 176.600 -0.342 0.000 1.049 199 K CA 1.181 57.168 56.287 -0.501 0.000 0.931 199 K CB -0.055 32.167 32.500 -0.463 0.000 0.714 199 K HN 0.056 nan 8.250 nan 0.000 0.440 200 K N 1.577 121.934 120.400 -0.072 0.000 2.057 200 K HA -0.241 4.079 4.320 0.000 0.000 0.207 200 K C 2.121 178.857 176.600 0.227 0.000 1.049 200 K CA 1.724 58.086 56.287 0.125 0.000 0.931 200 K CB 0.043 32.639 32.500 0.160 0.000 0.714 200 K HN 0.135 nan 8.250 nan 0.000 0.440 201 E N 0.353 120.640 120.200 0.145 0.000 2.058 201 E HA -0.208 4.142 4.350 0.000 0.000 0.194 201 E C 1.882 178.572 176.600 0.149 0.000 0.997 201 E CA 1.449 57.986 56.400 0.229 0.000 0.801 201 E CB 0.030 29.818 29.700 0.147 0.000 0.746 201 E HN 0.232 nan 8.360 nan 0.000 0.450 202 I N 1.251 121.803 120.570 -0.029 0.000 2.226 202 I HA -0.198 3.972 4.170 0.000 0.000 0.245 202 I C 2.571 178.908 176.117 0.366 0.000 1.100 202 I CA 1.338 62.679 61.300 0.069 0.000 1.374 202 I CB -1.718 36.244 38.000 -0.063 0.000 1.057 202 I HN 0.217 nan 8.210 nan 0.000 0.413 203 A N 1.002 124.025 122.820 0.339 0.000 1.908 203 A HA -0.145 4.175 4.320 0.000 0.000 0.218 203 A C 2.579 180.612 177.584 0.749 0.000 1.181 203 A CA 2.171 54.588 52.037 0.633 0.000 0.627 203 A CB -0.798 18.549 19.000 0.579 0.000 0.818 203 A HN 0.418 nan 8.150 nan 0.000 0.445 204 A N -1.283 121.933 122.820 0.661 0.000 1.898 204 A HA -0.002 4.318 4.320 0.000 0.000 0.216 204 A C 2.058 179.878 177.584 0.395 0.000 1.181 204 A CA 1.558 53.945 52.037 0.583 0.000 0.620 204 A CB -0.707 18.667 19.000 0.624 0.000 0.819 204 A HN 0.704 nan 8.150 nan 0.000 0.442 205 F N -0.376 119.453 119.950 -0.202 0.000 2.102 205 F HA -0.145 4.382 4.527 0.000 0.000 0.298 205 F C 1.839 177.470 175.800 -0.282 0.000 1.105 205 F CA 1.746 59.271 58.000 -0.791 0.000 1.239 205 F CB -0.385 38.080 39.000 -0.892 0.000 0.991 205 F HN 0.196 nan 8.300 nan 0.000 0.474 206 F N 0.689 120.693 119.950 0.091 0.000 2.234 206 F HA 0.056 4.583 4.527 0.000 0.000 0.299 206 F C 2.635 178.604 175.800 0.282 0.000 1.087 206 F CA 1.198 59.216 58.000 0.030 0.000 1.340 206 F CB -1.329 37.557 39.000 -0.189 0.000 1.031 206 F HN 0.068 nan 8.300 nan 0.000 0.500 207 G N -0.600 108.596 108.800 0.661 0.000 2.459 207 G HA2 -0.217 3.743 3.960 0.000 0.000 0.217 207 G HA3 -0.217 3.743 3.960 0.000 0.000 0.217 207 G C 1.628 176.761 174.900 0.388 0.000 1.183 207 G CA 0.583 46.059 45.100 0.627 0.000 0.776 207 G HN 0.215 nan 8.290 nan 0.000 0.552 208 Q N 0.252 120.224 119.800 0.286 0.000 2.079 208 Q HA -0.092 4.248 4.340 0.000 0.000 0.200 208 Q C 2.969 178.949 176.000 -0.033 0.000 0.974 208 Q CA 1.935 57.823 55.803 0.142 0.000 0.840 208 Q CB -0.935 27.892 28.738 0.149 0.000 0.898 208 Q HN 0.679 nan 8.270 nan 0.000 0.430 209 T N -1.815 112.595 114.554 -0.240 0.000 2.904 209 T HA 0.009 4.359 4.350 0.000 0.000 0.267 209 T C 2.153 176.628 174.700 -0.375 0.000 1.059 209 T CA 1.241 63.105 62.100 -0.394 0.000 1.137 209 T CB -0.143 68.339 68.868 -0.643 0.000 0.879 209 T HN -0.000 nan 8.240 nan 0.000 0.467 210 S N 0.943 116.521 115.700 -0.203 0.000 2.382 210 S HA -0.111 4.359 4.470 0.000 0.000 0.228 210 S C 1.821 176.068 174.600 -0.589 0.000 1.027 210 S CA 1.424 59.350 58.200 -0.456 0.000 0.991 210 S CB -0.529 62.142 63.200 -0.882 0.000 0.823 210 S HN 0.842 nan 8.310 nan 0.000 0.469 211 H N 1.696 120.532 119.070 -0.391 0.000 2.357 211 H HA 0.012 4.568 4.556 0.000 0.000 0.301 211 H C 1.995 177.313 175.328 -0.016 0.000 1.082 211 H CA 1.659 57.715 56.048 0.012 0.000 1.342 211 H CB -0.075 29.797 29.762 0.183 0.000 1.389 211 H HN 0.172 nan 8.280 nan 0.000 0.511 212 E N -0.372 119.726 120.200 -0.170 0.000 2.209 212 E HA -0.110 4.240 4.350 0.000 0.000 0.196 212 E C 1.520 177.974 176.600 -0.243 0.000 0.993 212 E CA 1.649 57.917 56.400 -0.220 0.000 0.819 212 E CB -0.216 29.367 29.700 -0.195 0.000 0.745 212 E HN 0.751 nan 8.360 nan 0.000 0.477 213 T N -2.660 111.745 114.554 -0.249 0.000 3.182 213 T HA 0.131 4.481 4.350 0.000 0.000 0.277 213 T C 0.663 175.434 174.700 0.119 0.000 1.013 213 T CA -0.290 61.739 62.100 -0.118 0.000 0.900 213 T CB 0.317 68.953 68.868 -0.386 0.000 1.098 213 T HN -0.170 nan 8.240 nan 0.000 0.543 214 T N 0.794 115.403 114.554 0.092 0.000 2.918 214 T HA 0.490 4.840 4.350 0.000 0.000 0.302 214 T C 1.278 176.255 174.700 0.462 0.000 1.045 214 T CA 0.251 62.540 62.100 0.314 0.000 1.114 214 T CB 0.603 69.712 68.868 0.402 0.000 0.965 214 T HN 0.411 nan 8.240 nan 0.000 0.540 215 G N 2.491 111.621 108.800 0.551 0.000 3.277 215 G HA2 0.427 4.387 3.960 0.000 0.000 0.243 215 G HA3 0.427 4.387 3.960 0.000 0.000 0.243 215 G C 0.648 175.772 174.900 0.374 0.000 1.107 215 G CA 0.041 45.450 45.100 0.515 0.000 0.771 215 G HN 0.947 nan 8.290 nan 0.000 0.544 216 G N -0.019 109.006 108.800 0.375 0.000 2.569 216 G HA2 0.470 4.430 3.960 0.000 0.000 0.249 216 G HA3 0.470 4.430 3.960 0.000 0.000 0.249 216 G C -0.444 174.620 174.900 0.273 0.000 1.216 216 G CA -0.440 44.739 45.100 0.132 0.000 0.845 216 G HN 0.574 nan 8.290 nan 0.000 0.568 217 W N -1.227 119.964 121.300 -0.181 0.000 2.959 217 W HA 0.575 5.235 4.660 -0.000 0.000 0.358 217 W C 1.083 177.540 176.519 -0.104 0.000 1.228 217 W CA -0.213 57.063 57.345 -0.114 0.000 1.183 217 W CB 0.920 30.302 29.460 -0.129 0.000 1.467 217 W HN 0.549 nan 8.180 nan 0.000 0.578 218 S N 0.201 115.911 115.700 0.018 0.000 2.372 218 S HA -0.123 4.347 4.470 0.000 0.000 0.227 218 S C 1.518 175.958 174.600 -0.266 0.000 1.044 218 S CA 2.363 60.511 58.200 -0.087 0.000 1.050 218 S CB -1.042 62.181 63.200 0.039 0.000 0.901 218 S HN 0.953 nan 8.310 nan 0.000 0.447 219 G N 0.187 108.783 108.800 -0.341 0.000 3.314 219 G HA2 0.560 4.520 3.960 0.000 0.000 0.238 219 G HA3 0.560 4.520 3.960 0.000 0.000 0.238 219 G C 0.164 174.609 174.900 -0.758 0.000 1.184 219 G CA 0.286 45.190 45.100 -0.326 0.000 0.806 219 G HN 0.703 nan 8.290 nan 0.000 0.536 220 A N 1.090 122.957 122.820 -1.590 0.000 2.498 220 A HA 0.530 4.850 4.320 0.000 0.000 0.239 220 A C -2.045 175.179 177.584 -0.601 0.000 1.068 220 A CA -0.875 50.075 52.037 -1.812 0.000 0.766 220 A CB 0.199 17.898 19.000 -2.168 0.000 1.003 220 A HN 0.173 nan 8.150 nan 0.000 0.497 221 P HA 0.098 nan 4.420 nan 0.000 0.264 221 P C -0.285 177.105 177.300 0.151 0.000 1.183 221 P CA 0.572 63.689 63.100 0.029 0.000 0.763 221 P CB 0.276 32.055 31.700 0.131 0.000 0.807 222 D N 0.837 121.299 120.400 0.103 0.000 3.059 222 D HA -0.172 4.468 4.640 0.000 0.000 0.213 222 D C 0.676 177.017 176.300 0.068 0.000 1.144 222 D CA 2.206 56.273 54.000 0.113 0.000 0.975 222 D CB -1.701 39.228 40.800 0.215 0.000 1.125 222 D HN 0.873 nan 8.370 nan 0.000 0.412 223 G N -0.778 108.031 108.800 0.015 0.000 2.712 223 G HA2 0.222 4.182 3.960 0.000 0.000 0.686 223 G HA3 0.222 4.182 3.960 0.000 0.000 0.686 223 G C 0.897 175.800 174.900 0.004 0.000 1.181 223 G CA 0.258 45.328 45.100 -0.050 0.000 0.762 223 G HN 0.801 nan 8.290 nan 0.000 0.641 224 A N 1.198 123.942 122.820 -0.127 0.000 1.978 224 A HA -0.105 4.215 4.320 0.000 0.000 0.220 224 A C 2.096 179.611 177.584 -0.115 0.000 1.170 224 A CA 2.332 54.304 52.037 -0.108 0.000 0.636 224 A CB -0.429 18.476 19.000 -0.158 0.000 0.810 224 A HN 1.977 nan 8.150 nan 0.000 0.448 225 N N 0.013 118.520 118.700 -0.323 0.000 2.421 225 N HA -0.044 4.696 4.740 0.000 0.000 0.201 225 N C 0.679 176.135 175.510 -0.090 0.000 1.198 225 N CA 1.338 53.950 53.050 -0.730 0.000 0.838 225 N CB -0.888 37.192 38.487 -0.679 0.000 1.011 225 N HN 0.438 nan 8.380 nan 0.000 0.463 226 T N -6.403 108.260 114.554 0.183 0.000 3.085 226 T HA 0.197 4.547 4.350 0.000 0.000 0.264 226 T C -0.021 174.821 174.700 0.237 0.000 1.019 226 T CA -0.543 61.700 62.100 0.237 0.000 0.910 226 T CB -0.636 68.319 68.868 0.146 0.000 1.059 226 T HN 0.205 nan 8.240 nan 0.000 0.542 227 W N 2.325 123.877 121.300 0.419 0.000 3.015 227 W HA 0.647 5.307 4.660 0.001 0.000 0.429 227 W C 1.133 177.907 176.519 0.424 0.000 0.976 227 W CA -1.237 56.333 57.345 0.374 0.000 2.086 227 W CB 0.117 29.718 29.460 0.236 0.000 1.125 227 W HN 0.357 nan 8.180 nan 0.000 0.721 228 G N -0.856 108.273 108.800 0.548 0.000 2.544 228 G HA2 0.108 4.069 3.960 0.000 0.000 0.242 228 G HA3 0.108 4.069 3.960 0.000 0.000 0.242 228 G C -0.434 174.675 174.900 0.350 0.000 1.247 228 G CA 0.108 45.362 45.100 0.257 0.000 0.840 228 G HN 0.374 nan 8.290 nan 0.000 0.578 229 Y N -1.356 118.942 120.300 -0.003 0.000 4.032 229 Y HA -0.228 4.322 4.550 0.000 0.000 0.230 229 Y C 2.068 178.086 175.900 0.197 0.000 1.202 229 Y CA 0.130 58.218 58.100 -0.022 0.000 1.878 229 Y CB -1.874 36.479 38.460 -0.179 0.000 1.586 229 Y HN 0.602 nan 8.280 nan 0.000 0.673 230 c N -0.566 118.214 118.600 0.301 0.000 2.464 230 c HA 0.083 4.653 4.570 0.000 0.000 0.278 230 c C 0.944 175.034 174.090 0.001 0.000 1.375 230 c CA 0.618 57.068 56.329 0.202 0.000 1.761 230 c CB -0.704 41.959 42.510 0.256 0.000 1.944 230 c HN 0.356 nan 8.230 nan 0.000 0.509 231 Y N 0.193 120.642 120.300 0.248 0.000 2.485 231 Y HA 0.372 4.922 4.550 -0.000 0.000 0.345 231 Y C 0.954 176.986 175.900 0.218 0.000 0.998 231 Y CA -0.642 57.566 58.100 0.180 0.000 1.059 231 Y CB 1.108 39.598 38.460 0.051 0.000 1.234 231 Y HN 0.116 nan 8.280 nan 0.000 0.461 232 K N 0.137 120.711 120.400 0.290 0.000 2.358 232 K HA 0.280 4.600 4.320 0.000 0.000 0.200 232 K C -0.551 176.104 176.600 0.092 0.000 1.030 232 K CA 0.131 56.545 56.287 0.211 0.000 1.097 232 K CB 0.771 33.074 32.500 -0.328 0.000 0.862 232 K HN 0.751 nan 8.250 nan 0.000 0.534 233 E N 0.277 120.528 120.200 0.085 0.000 2.437 233 E HA 0.185 4.535 4.350 0.000 0.000 0.280 233 E C -1.512 175.075 176.600 -0.022 0.000 1.044 233 E CA -1.064 55.367 56.400 0.052 0.000 0.826 233 E CB 0.818 30.561 29.700 0.073 0.000 1.358 233 E HN 0.091 nan 8.360 nan 0.000 0.459 234 E N 0.580 120.744 120.200 -0.060 0.000 2.413 234 E HA 0.023 4.373 4.350 0.000 0.000 0.263 234 E C 0.572 177.013 176.600 -0.266 0.000 1.015 234 E CA 0.152 56.446 56.400 -0.176 0.000 0.916 234 E CB 0.606 30.219 29.700 -0.145 0.000 0.947 234 E HN 0.481 nan 8.360 nan 0.000 0.440 235 I N 1.848 122.244 120.570 -0.290 0.000 2.233 235 I HA -0.148 4.022 4.170 0.000 0.000 0.243 235 I C 1.055 177.019 176.117 -0.256 0.000 1.093 235 I CA 0.491 61.632 61.300 -0.265 0.000 1.380 235 I CB -0.073 37.763 38.000 -0.275 0.000 1.067 235 I HN 0.503 nan 8.210 nan 0.000 0.413 236 D N 2.002 122.270 120.400 -0.220 0.000 2.344 236 D HA 0.042 4.682 4.640 0.000 0.000 0.253 236 D C 0.304 176.453 176.300 -0.252 0.000 1.255 236 D CA 0.381 54.275 54.000 -0.177 0.000 0.894 236 D CB 0.591 41.337 40.800 -0.090 0.000 1.067 236 D HN 0.137 nan 8.370 nan 0.000 0.492 237 K N 1.300 121.500 120.400 -0.334 0.000 2.440 237 K HA 0.047 4.367 4.320 0.000 0.000 0.206 237 K C 1.606 178.170 176.600 -0.059 0.000 1.025 237 K CA -0.055 55.921 56.287 -0.519 0.000 1.135 237 K CB 0.518 32.520 32.500 -0.830 0.000 0.856 237 K HN 0.299 nan 8.250 nan 0.000 0.502 238 S N 0.244 115.959 115.700 0.026 0.000 2.428 238 S HA -0.102 4.368 4.470 0.000 0.000 0.230 238 S C 0.745 175.496 174.600 0.251 0.000 1.014 238 S CA 0.561 58.838 58.200 0.128 0.000 0.957 238 S CB -0.115 63.110 63.200 0.041 0.000 0.784 238 S HN 0.195 nan 8.310 nan 0.000 0.499 239 D N 2.824 123.347 120.400 0.206 0.000 2.317 239 D HA 0.337 4.977 4.640 0.000 0.000 0.234 239 D C -1.829 174.551 176.300 0.133 0.000 1.112 239 D CA -2.629 51.402 54.000 0.052 0.000 0.840 239 D CB 1.758 42.452 40.800 -0.176 0.000 1.078 239 D HN 0.011 nan 8.370 nan 0.000 0.486 240 P HA -0.048 nan 4.420 nan 0.000 0.239 240 P C -0.558 176.606 177.300 -0.226 0.000 1.184 240 P CA 0.298 63.032 63.100 -0.610 0.000 0.760 240 P CB -0.197 30.829 31.700 -1.123 0.000 0.884 241 H N -2.449 116.323 119.070 -0.496 0.000 2.677 241 H HA -0.134 4.422 4.556 0.000 0.000 0.321 241 H C -0.436 174.592 175.328 -0.500 0.000 1.171 241 H CA -0.014 55.420 56.048 -1.023 0.000 1.139 241 H CB -2.749 26.294 29.762 -1.199 0.000 1.515 241 H HN 0.246 nan 8.280 nan 0.000 0.423 242 C N 1.213 120.481 119.300 -0.054 0.000 2.264 242 C HA 0.213 4.673 4.460 0.000 0.000 0.322 242 C C 0.621 175.834 174.990 0.371 0.000 1.210 242 C CA -1.028 58.102 59.018 0.185 0.000 1.539 242 C CB 0.333 28.117 27.740 0.074 0.000 2.167 242 C HN 0.597 nan 8.230 nan 0.000 0.463 243 D N 1.857 122.568 120.400 0.518 0.000 2.422 243 D HA 0.134 4.774 4.640 0.000 0.000 0.227 243 D C 1.048 177.490 176.300 0.236 0.000 1.190 243 D CA 0.295 54.533 54.000 0.397 0.000 0.905 243 D CB 0.891 41.953 40.800 0.437 0.000 1.034 243 D HN 0.477 nan 8.370 nan 0.000 0.507 244 S N 2.657 118.455 115.700 0.162 0.000 2.481 244 S HA -0.082 4.388 4.470 0.000 0.000 0.231 244 S C 1.331 175.979 174.600 0.081 0.000 0.996 244 S CA 0.437 58.701 58.200 0.106 0.000 0.942 244 S CB -0.175 63.070 63.200 0.075 0.000 0.768 244 S HN 0.588 nan 8.310 nan 0.000 0.520 245 N N 1.516 120.263 118.700 0.078 0.000 2.515 245 N HA 0.027 4.767 4.740 0.000 0.000 0.185 245 N C 0.366 175.898 175.510 0.038 0.000 1.109 245 N CA 0.018 53.094 53.050 0.043 0.000 0.903 245 N CB 0.083 38.584 38.487 0.024 0.000 0.969 245 N HN 0.182 nan 8.380 nan 0.000 0.450 246 N N 1.225 119.972 118.700 0.078 0.000 2.411 246 N HA 0.058 4.798 4.740 0.000 0.000 0.259 246 N C 0.252 175.790 175.510 0.047 0.000 1.103 246 N CA -0.087 53.012 53.050 0.081 0.000 0.954 246 N CB 0.956 39.562 38.487 0.199 0.000 1.085 246 N HN 0.070 nan 8.380 nan 0.000 0.485 247 L N 3.459 124.673 121.223 -0.016 0.000 2.375 247 L HA 0.133 4.473 4.340 0.000 0.000 0.215 247 L C 1.959 178.742 176.870 -0.146 0.000 1.108 247 L CA 0.675 55.481 54.840 -0.057 0.000 0.830 247 L CB -0.058 41.964 42.059 -0.061 0.000 0.959 247 L HN 0.531 nan 8.230 nan 0.000 0.457 248 E N -0.636 119.416 120.200 -0.247 0.000 2.158 248 E HA -0.104 4.246 4.350 0.000 0.000 0.191 248 E C -0.101 175.977 176.600 -0.870 0.000 0.982 248 E CA 0.914 56.936 56.400 -0.630 0.000 0.823 248 E CB 0.046 29.276 29.700 -0.783 0.000 0.766 248 E HN 0.462 nan 8.360 nan 0.000 0.468 249 W N 2.317 123.639 121.300 0.038 0.000 2.319 249 W HA 0.289 4.949 4.660 0.000 0.000 0.288 249 W C -2.469 174.052 176.519 0.003 0.000 0.959 249 W CA -2.298 55.061 57.345 0.022 0.000 1.784 249 W CB 0.828 30.310 29.460 0.037 0.000 1.848 249 W HN -0.151 nan 8.180 nan 0.000 0.408 250 P HA 0.043 nan 4.420 nan 0.000 0.271 250 P C 0.103 177.468 177.300 0.108 0.000 1.216 250 P CA -0.022 63.138 63.100 0.101 0.000 0.776 250 P CB 0.920 32.657 31.700 0.061 0.000 0.881 251 C N 2.782 122.145 119.300 0.105 0.000 2.629 251 C HA 0.418 4.878 4.460 0.000 0.000 0.410 251 C C 1.388 176.476 174.990 0.163 0.000 1.339 251 C CA -0.315 58.802 59.018 0.164 0.000 1.810 251 C CB -0.812 27.034 27.740 0.178 0.000 2.549 251 C HN 0.597 nan 8.230 nan 0.000 0.589 252 A N 5.709 128.660 122.820 0.218 0.000 2.425 252 A HA 0.507 4.827 4.320 0.000 0.000 0.249 252 A C -2.183 175.443 177.584 0.070 0.000 1.084 252 A CA -0.924 51.188 52.037 0.126 0.000 0.781 252 A CB -0.279 18.794 19.000 0.122 0.000 1.019 252 A HN 0.725 nan 8.150 nan 0.000 0.490 253 P HA 0.212 nan 4.420 nan 0.000 0.258 253 P C 0.975 178.284 177.300 0.015 0.000 1.187 253 P CA 1.978 65.094 63.100 0.026 0.000 0.767 253 P CB 0.336 32.051 31.700 0.025 0.000 0.770 254 G N 1.879 110.685 108.800 0.009 0.000 2.179 254 G HA2 -0.216 3.744 3.960 0.000 0.000 0.260 254 G HA3 -0.216 3.744 3.960 0.000 0.000 0.260 254 G C 0.149 175.096 174.900 0.077 0.000 0.977 254 G CA -0.199 44.931 45.100 0.049 0.000 0.641 254 G HN 0.453 nan 8.290 nan 0.000 0.533 255 K N -0.184 120.177 120.400 -0.065 0.000 2.118 255 K HA 0.700 5.021 4.320 0.000 0.000 0.267 255 K C -0.421 175.889 176.600 -0.484 0.000 0.991 255 K CA -0.630 55.518 56.287 -0.232 0.000 0.916 255 K CB 0.945 33.212 32.500 -0.388 0.000 1.041 255 K HN 0.144 nan 8.250 nan 0.000 0.455 256 F N 1.234 120.695 119.950 -0.815 0.000 2.458 256 F HA 0.240 4.767 4.527 0.000 0.000 0.336 256 F C 0.258 175.295 175.800 -1.271 0.000 1.114 256 F CA -0.765 56.766 58.000 -0.781 0.000 0.987 256 F CB 1.158 39.904 39.000 -0.424 0.000 1.130 256 F HN 0.426 nan 8.300 nan 0.000 0.458 257 Y N 2.749 122.723 120.300 -0.544 0.000 2.774 257 Y HA 0.164 4.714 4.550 0.000 0.000 0.305 257 Y C -0.136 175.372 175.900 -0.653 0.000 1.067 257 Y CA -1.376 56.254 58.100 -0.783 0.000 1.304 257 Y CB -0.976 37.095 38.460 -0.648 0.000 1.209 257 Y HN 0.404 nan 8.280 nan 0.000 0.543 258 Y N -1.238 118.815 120.300 -0.412 0.000 2.335 258 Y HA 0.534 5.085 4.550 0.000 0.000 0.348 258 Y C 1.132 176.847 175.900 -0.308 0.000 1.280 258 Y CA -1.752 55.914 58.100 -0.725 0.000 1.504 258 Y CB -0.035 38.200 38.460 -0.375 0.000 1.366 258 Y HN 0.199 nan 8.280 nan 0.000 0.621 259 G N 1.467 110.254 108.800 -0.023 0.000 2.340 259 G HA2 0.404 4.364 3.960 0.000 0.000 0.245 259 G HA3 0.404 4.364 3.960 0.000 0.000 0.245 259 G C -0.464 174.518 174.900 0.137 0.000 1.294 259 G CA -0.829 44.294 45.100 0.039 0.000 0.896 259 G HN 0.681 nan 8.290 nan 0.000 0.522 260 R N 1.129 121.691 120.500 0.102 0.000 2.725 260 R HA 0.688 5.028 4.340 0.000 0.000 0.277 260 R C 0.255 176.589 176.300 0.056 0.000 0.987 260 R CA 0.011 56.174 56.100 0.105 0.000 0.901 260 R CB 2.180 32.570 30.300 0.149 0.000 1.207 260 R HN 1.299 nan 8.270 nan 0.000 0.463 261 G N 2.045 110.907 108.800 0.103 0.000 2.796 261 G HA2 -0.184 3.776 3.960 0.000 0.000 0.571 261 G HA3 -0.184 3.776 3.960 0.000 0.000 0.571 261 G C -2.214 172.690 174.900 0.006 0.000 1.370 261 G CA -0.956 44.227 45.100 0.138 0.000 0.856 261 G HN 0.435 nan 8.290 nan 0.000 0.538 262 P HA 0.020 nan 4.420 nan 0.000 0.222 262 P C 1.606 178.712 177.300 -0.322 0.000 1.147 262 P CA 1.676 64.538 63.100 -0.396 0.000 0.790 262 P CB 0.086 31.559 31.700 -0.378 0.000 0.780 263 M N -2.231 117.253 119.600 -0.194 0.000 2.356 263 M HA 0.288 4.768 4.480 0.000 0.000 0.262 263 M C 0.077 176.243 176.300 -0.223 0.000 1.097 263 M CA -0.017 55.137 55.300 -0.243 0.000 0.991 263 M CB -0.346 32.108 32.600 -0.244 0.000 1.450 263 M HN -0.272 nan 8.290 nan 0.000 0.495 264 M N 0.737 120.251 119.600 -0.143 0.000 2.249 264 M HA -0.210 4.270 4.480 0.000 0.000 0.198 264 M C -0.532 175.716 176.300 -0.087 0.000 0.394 264 M CA 0.248 55.491 55.300 -0.095 0.000 0.427 264 M CB -2.633 29.909 32.600 -0.097 0.000 1.307 264 M HN 0.297 nan 8.290 nan 0.000 0.924 265 L N 1.156 122.310 121.223 -0.114 0.000 2.667 265 L HA 0.087 4.427 4.340 0.000 0.000 0.278 265 L C 0.347 177.172 176.870 -0.076 0.000 1.217 265 L CA 1.157 55.891 54.840 -0.176 0.000 0.935 265 L CB 0.442 42.251 42.059 -0.417 0.000 1.193 265 L HN 0.391 nan 8.230 nan 0.000 0.493 266 S N 3.709 119.449 115.700 0.066 0.000 2.549 266 S HA 0.753 5.223 4.470 0.000 0.000 0.280 266 S C -1.799 172.968 174.600 0.279 0.000 1.109 266 S CA -0.478 57.821 58.200 0.164 0.000 0.905 266 S CB 1.020 64.283 63.200 0.104 0.000 1.081 266 S HN 0.680 nan 8.310 nan 0.000 0.477 267 W N 2.014 123.352 121.300 0.064 0.000 3.078 267 W HA -0.221 4.439 4.660 0.000 0.000 0.457 267 W C 0.958 177.229 176.519 -0.414 0.000 1.789 267 W CA 0.057 57.230 57.345 -0.287 0.000 0.459 267 W CB -0.747 28.122 29.460 -0.986 0.000 2.859 267 W HN 0.907 nan 8.180 nan 0.000 0.416 268 N N 1.352 119.811 118.700 -0.401 0.000 2.137 268 N HA -0.285 4.455 4.740 0.000 0.000 0.190 268 N C 1.272 176.648 175.510 -0.223 0.000 1.017 268 N CA 2.623 55.249 53.050 -0.706 0.000 0.859 268 N CB -0.839 37.306 38.487 -0.569 0.000 1.002 268 N HN 0.760 nan 8.380 nan 0.000 0.428 269 Y N -0.470 119.877 120.300 0.077 0.000 2.578 269 Y HA 0.319 4.869 4.550 0.000 0.000 0.297 269 Y C 1.179 177.017 175.900 -0.103 0.000 1.176 269 Y CA -0.137 57.991 58.100 0.047 0.000 1.315 269 Y CB -1.026 37.538 38.460 0.173 0.000 1.031 269 Y HN 0.042 nan 8.280 nan 0.000 0.524 270 N N -1.600 117.059 118.700 -0.067 0.000 2.510 270 N HA 0.008 4.748 4.740 0.000 0.000 0.186 270 N C 0.840 176.186 175.510 -0.273 0.000 1.051 270 N CA 0.148 53.179 53.050 -0.032 0.000 0.877 270 N CB -0.257 38.297 38.487 0.112 0.000 1.183 270 N HN 0.121 nan 8.380 nan 0.000 0.443 271 Y N 1.585 121.691 120.300 -0.324 0.000 2.274 271 Y HA -0.079 4.471 4.550 0.000 0.000 0.290 271 Y C 2.450 178.061 175.900 -0.482 0.000 1.145 271 Y CA 1.399 59.298 58.100 -0.336 0.000 1.203 271 Y CB -0.700 37.650 38.460 -0.185 0.000 0.984 271 Y HN 0.090 nan 8.280 nan 0.000 0.533 272 G N 0.336 108.834 108.800 -0.504 0.000 2.484 272 G HA2 -0.221 3.739 3.960 0.000 0.000 0.215 272 G HA3 -0.221 3.739 3.960 0.000 0.000 0.215 272 G C -0.577 173.482 174.900 -1.402 0.000 1.219 272 G CA 1.015 45.550 45.100 -0.942 0.000 0.791 272 G HN 0.259 nan 8.290 nan 0.000 0.550 273 P HA -0.076 nan 4.420 nan 0.000 0.216 273 P C 2.173 179.105 177.300 -0.613 0.000 1.150 273 P CA 1.091 63.736 63.100 -0.759 0.000 0.837 273 P CB -0.189 31.357 31.700 -0.258 0.000 0.786 274 C N -0.454 118.210 119.300 -1.060 0.000 2.432 274 C HA -0.016 4.444 4.460 0.000 0.000 0.277 274 C C 2.947 177.469 174.990 -0.780 0.000 1.249 274 C CA 1.755 59.803 59.018 -1.617 0.000 1.725 274 C CB -1.870 24.871 27.740 -1.665 0.000 2.028 274 C HN 0.272 nan 8.230 nan 0.000 0.477 275 G N -0.087 108.418 108.800 -0.491 0.000 2.440 275 G HA2 -0.251 3.709 3.960 0.000 0.000 0.218 275 G HA3 -0.251 3.709 3.960 0.000 0.000 0.218 275 G C 1.839 176.647 174.900 -0.152 0.000 1.154 275 G CA 0.913 45.872 45.100 -0.236 0.000 0.767 275 G HN 0.711 nan 8.290 nan 0.000 0.552 276 R N 0.401 120.813 120.500 -0.146 0.000 2.080 276 R HA -0.120 4.220 4.340 0.000 0.000 0.236 276 R C 2.028 178.325 176.300 -0.005 0.000 1.137 276 R CA 1.990 58.091 56.100 0.001 0.000 0.943 276 R CB -0.412 29.961 30.300 0.123 0.000 0.846 276 R HN 0.196 nan 8.270 nan 0.000 0.431 277 D N 0.418 120.795 120.400 -0.037 0.000 2.178 277 D HA -0.114 4.526 4.640 0.000 0.000 0.201 277 D C 1.795 178.103 176.300 0.013 0.000 0.980 277 D CA 1.033 55.068 54.000 0.058 0.000 0.842 277 D CB 0.008 40.960 40.800 0.252 0.000 0.948 277 D HN 0.326 nan 8.370 nan 0.000 0.472 278 L N -0.757 120.426 121.223 -0.067 0.000 2.567 278 L HA 0.204 4.544 4.340 0.000 0.000 0.225 278 L C 1.211 178.052 176.870 -0.047 0.000 1.119 278 L CA 0.248 55.056 54.840 -0.054 0.000 0.871 278 L CB -0.037 41.988 42.059 -0.057 0.000 1.036 278 L HN 0.061 nan 8.230 nan 0.000 0.459 279 G N 1.401 110.180 108.800 -0.035 0.000 2.246 279 G HA2 -0.269 3.691 3.960 0.000 0.000 0.273 279 G HA3 -0.269 3.691 3.960 0.000 0.000 0.273 279 G C -0.176 174.716 174.900 -0.012 0.000 1.055 279 G CA 0.112 45.202 45.100 -0.016 0.000 0.851 279 G HN 0.247 nan 8.290 nan 0.000 0.500 280 L N -0.879 120.331 121.223 -0.021 0.000 2.341 280 L HA 0.529 4.869 4.340 0.000 0.000 0.267 280 L C 0.419 177.292 176.870 0.005 0.000 1.009 280 L CA -1.167 53.668 54.840 -0.008 0.000 0.819 280 L CB 1.543 43.594 42.059 -0.015 0.000 1.323 280 L HN -0.094 nan 8.230 nan 0.000 0.425 281 E N 2.854 123.069 120.200 0.024 0.000 2.452 281 E HA 0.107 4.457 4.350 0.000 0.000 0.293 281 E C 1.086 177.721 176.600 0.059 0.000 1.535 281 E CA 0.049 56.474 56.400 0.042 0.000 1.816 281 E CB 0.107 29.831 29.700 0.040 0.000 1.494 281 E HN 0.555 nan 8.360 nan 0.000 0.464 282 L N -0.135 121.123 121.223 0.059 0.000 2.201 282 L HA -0.158 4.183 4.340 0.000 0.000 0.212 282 L C 2.075 179.061 176.870 0.193 0.000 1.105 282 L CA 0.405 55.322 54.840 0.128 0.000 0.775 282 L CB -0.196 41.930 42.059 0.113 0.000 0.913 282 L HN 0.270 nan 8.230 nan 0.000 0.440 283 L N -0.098 121.212 121.223 0.145 0.000 2.056 283 L HA -0.175 4.165 4.340 0.000 0.000 0.207 283 L C 2.361 179.360 176.870 0.215 0.000 1.078 283 L CA 1.818 56.768 54.840 0.184 0.000 0.749 283 L CB -0.379 41.767 42.059 0.145 0.000 0.901 283 L HN 0.095 nan 8.230 nan 0.000 0.433 284 K N -1.251 119.227 120.400 0.131 0.000 2.314 284 K HA 0.046 4.366 4.320 0.000 0.000 0.198 284 K C 0.290 176.914 176.600 0.039 0.000 1.045 284 K CA 0.414 56.755 56.287 0.089 0.000 0.988 284 K CB 0.125 32.666 32.500 0.069 0.000 0.783 284 K HN 0.164 nan 8.250 nan 0.000 0.484 285 N N 0.537 119.258 118.700 0.036 0.000 2.733 285 N HA 0.112 4.852 4.740 0.000 0.000 0.271 285 N C -2.297 173.209 175.510 -0.006 0.000 1.720 285 N CA -1.792 51.257 53.050 -0.002 0.000 0.803 285 N CB 0.985 39.481 38.487 0.014 0.000 1.208 285 N HN -0.161 nan 8.380 nan 0.000 0.498 286 P HA -0.039 nan 4.420 nan 0.000 0.223 286 P C 0.647 177.923 177.300 -0.039 0.000 1.151 286 P CA 0.787 63.837 63.100 -0.085 0.000 0.787 286 P CB 0.560 31.910 31.700 -0.583 0.000 0.788 287 D N 0.230 120.569 120.400 -0.103 0.000 2.310 287 D HA -0.109 4.531 4.640 0.000 0.000 0.212 287 D C 1.830 178.140 176.300 0.016 0.000 0.965 287 D CA 0.623 54.584 54.000 -0.064 0.000 0.879 287 D CB -0.445 40.307 40.800 -0.081 0.000 0.921 287 D HN -0.021 nan 8.370 nan 0.000 0.510 288 V N -1.828 118.112 119.914 0.042 0.000 2.720 288 V HA -0.115 4.005 4.120 0.000 0.000 0.256 288 V C 2.156 178.318 176.094 0.114 0.000 1.082 288 V CA 1.519 63.863 62.300 0.074 0.000 1.101 288 V CB -1.135 30.728 31.823 0.066 0.000 0.693 288 V HN 0.180 nan 8.190 nan 0.000 0.479 289 A N 1.145 124.041 122.820 0.126 0.000 2.119 289 A HA 0.026 4.347 4.320 0.000 0.000 0.217 289 A C 2.290 179.970 177.584 0.160 0.000 1.153 289 A CA 1.570 53.695 52.037 0.146 0.000 0.692 289 A CB -0.463 18.626 19.000 0.148 0.000 0.799 289 A HN 0.977 nan 8.150 nan 0.000 0.458 290 S N -1.516 114.248 115.700 0.107 0.000 2.603 290 S HA 0.095 4.565 4.470 0.000 0.000 0.232 290 S C 1.287 175.849 174.600 -0.063 0.000 1.016 290 S CA 0.633 58.828 58.200 -0.007 0.000 0.976 290 S CB -0.194 62.975 63.200 -0.053 0.000 0.921 290 S HN 0.705 nan 8.310 nan 0.000 0.516 291 S N 0.257 116.027 115.700 0.117 0.000 2.505 291 S HA 0.222 4.692 4.470 0.000 0.000 0.216 291 S C 0.103 174.907 174.600 0.340 0.000 1.018 291 S CA -0.227 58.072 58.200 0.165 0.000 0.911 291 S CB 0.044 63.292 63.200 0.080 0.000 0.818 291 S HN 0.427 nan 8.310 nan 0.000 0.497 292 D N 1.969 122.567 120.400 0.330 0.000 2.549 292 D HA 0.332 4.972 4.640 0.000 0.000 0.251 292 D C -2.162 174.183 176.300 0.076 0.000 1.153 292 D CA -2.014 52.090 54.000 0.173 0.000 0.861 292 D CB 2.509 43.376 40.800 0.112 0.000 1.207 292 D HN -0.030 nan 8.370 nan 0.000 0.543 293 P HA -0.106 nan 4.420 nan 0.000 0.218 293 P C 1.607 178.940 177.300 0.055 0.000 1.149 293 P CA 0.415 63.199 63.100 -0.527 0.000 0.817 293 P CB 0.704 31.936 31.700 -0.779 0.000 0.785 294 V N 0.635 120.605 119.914 0.094 0.000 2.307 294 V HA -0.191 3.929 4.120 0.000 0.000 0.245 294 V C 2.659 178.878 176.094 0.208 0.000 1.045 294 V CA 1.439 63.851 62.300 0.186 0.000 1.024 294 V CB -1.009 30.869 31.823 0.092 0.000 0.651 294 V HN -0.029 nan 8.190 nan 0.000 0.449 295 I N 0.803 121.464 120.570 0.151 0.000 2.226 295 I HA -0.206 3.964 4.170 0.000 0.000 0.245 295 I C 2.752 178.982 176.117 0.189 0.000 1.100 295 I CA 1.833 63.224 61.300 0.150 0.000 1.374 295 I CB -1.831 36.236 38.000 0.113 0.000 1.057 295 I HN 0.293 nan 8.210 nan 0.000 0.413 296 A N 0.954 123.901 122.820 0.213 0.000 1.859 296 A HA -0.250 4.070 4.320 0.000 0.000 0.217 296 A C 2.319 180.047 177.584 0.240 0.000 1.198 296 A CA 1.806 53.984 52.037 0.234 0.000 0.629 296 A CB -1.304 17.903 19.000 0.345 0.000 0.830 296 A HN 0.339 nan 8.150 nan 0.000 0.446 297 F N -0.018 120.145 119.950 0.354 0.000 2.171 297 F HA -0.164 4.363 4.527 0.000 0.000 0.300 297 F C 2.448 178.374 175.800 0.210 0.000 1.090 297 F CA 1.706 59.911 58.000 0.342 0.000 1.293 297 F CB -0.083 39.140 39.000 0.372 0.000 1.013 297 F HN 0.145 nan 8.300 nan 0.000 0.486 298 K N -0.174 120.450 120.400 0.373 0.000 2.103 298 K HA -0.182 4.138 4.320 0.000 0.000 0.207 298 K C 2.135 178.910 176.600 0.292 0.000 1.048 298 K CA 1.961 58.451 56.287 0.338 0.000 0.930 298 K CB -0.630 32.057 32.500 0.313 0.000 0.716 298 K HN 0.382 nan 8.250 nan 0.000 0.444 299 T N -0.920 113.770 114.554 0.227 0.000 2.788 299 T HA -0.072 4.278 4.350 0.000 0.000 0.268 299 T C 2.103 176.987 174.700 0.308 0.000 1.044 299 T CA 1.095 63.313 62.100 0.197 0.000 1.139 299 T CB -0.194 68.696 68.868 0.036 0.000 0.867 299 T HN 0.165 nan 8.240 nan 0.000 0.454 300 A N 1.476 124.455 122.820 0.266 0.000 1.897 300 A HA 0.221 4.541 4.320 0.000 0.000 0.215 300 A C 2.387 180.164 177.584 0.322 0.000 1.181 300 A CA 1.168 53.388 52.037 0.305 0.000 0.620 300 A CB -0.701 18.489 19.000 0.317 0.000 0.821 300 A HN 0.590 nan 8.150 nan 0.000 0.443 301 I N -2.386 118.191 120.570 0.012 0.000 2.315 301 I HA -0.228 3.942 4.170 0.000 0.000 0.248 301 I C 2.365 178.065 176.117 -0.694 0.000 1.117 301 I CA 1.279 62.199 61.300 -0.632 0.000 1.404 301 I CB -0.367 36.879 38.000 -1.257 0.000 1.071 301 I HN 0.703 nan 8.210 nan 0.000 0.419 302 W N 1.932 122.866 121.300 -0.611 0.000 2.317 302 W HA -0.345 4.315 4.660 0.000 0.000 0.318 302 W C 2.378 178.852 176.519 -0.075 0.000 1.227 302 W CA 1.787 58.984 57.345 -0.246 0.000 1.269 302 W CB -0.658 28.846 29.460 0.074 0.000 1.155 302 W HN 0.147 nan 8.180 nan 0.000 0.484 303 F N 0.048 119.937 119.950 -0.102 0.000 2.134 303 F HA -0.225 4.302 4.527 0.000 0.000 0.299 303 F C 2.309 177.933 175.800 -0.294 0.000 1.097 303 F CA 2.479 60.264 58.000 -0.359 0.000 1.264 303 F CB -1.033 37.977 39.000 0.017 0.000 1.001 303 F HN 0.104 nan 8.300 nan 0.000 0.479 304 W N 0.482 121.733 121.300 -0.083 0.000 2.374 304 W HA -0.207 4.453 4.660 0.000 0.000 0.288 304 W C 1.475 177.847 176.519 -0.245 0.000 1.218 304 W CA 1.225 58.530 57.345 -0.066 0.000 1.245 304 W CB -0.098 29.399 29.460 0.060 0.000 1.126 304 W HN 0.061 nan 8.180 nan 0.000 0.545 305 M N 0.014 119.464 119.600 -0.251 0.000 2.502 305 M HA 0.082 4.563 4.480 0.000 0.000 0.243 305 M C 0.093 176.173 176.300 -0.366 0.000 1.130 305 M CA 0.858 55.999 55.300 -0.265 0.000 1.055 305 M CB -0.839 31.625 32.600 -0.228 0.000 1.457 305 M HN -0.367 nan 8.290 nan 0.000 0.488 306 T N 4.149 118.332 114.554 -0.617 0.000 2.756 306 T HA 0.395 4.745 4.350 0.000 0.000 0.290 306 T C -2.341 171.998 174.700 -0.602 0.000 0.985 306 T CA -1.152 60.559 62.100 -0.648 0.000 0.955 306 T CB 1.671 69.885 68.868 -1.091 0.000 0.930 306 T HN 0.092 nan 8.240 nan 0.000 0.451 307 P HA 0.246 nan 4.420 nan 0.000 0.274 307 P C -0.977 176.118 177.300 -0.341 0.000 1.231 307 P CA -0.544 62.332 63.100 -0.373 0.000 0.790 307 P CB 0.851 32.407 31.700 -0.239 0.000 0.951 308 Q N 1.137 120.727 119.800 -0.350 0.000 2.350 308 Q HA 0.510 4.850 4.340 0.000 0.000 0.255 308 Q C 0.041 175.914 176.000 -0.211 0.000 0.951 308 Q CA -0.510 55.139 55.803 -0.257 0.000 0.751 308 Q CB 1.832 30.404 28.738 -0.277 0.000 1.296 308 Q HN 0.695 nan 8.270 nan 0.000 0.453 309 A N 3.758 126.499 122.820 -0.130 0.000 5.369 309 A HA -0.239 4.081 4.320 0.000 0.000 0.298 309 A C -1.335 176.190 177.584 -0.098 0.000 2.000 309 A CA 0.954 52.938 52.037 -0.088 0.000 0.716 309 A CB -2.418 16.540 19.000 -0.069 0.000 1.248 309 A HN 0.681 nan 8.150 nan 0.000 0.365 310 P HA 0.110 nan 4.420 nan 0.000 0.236 310 P C 0.017 177.189 177.300 -0.214 0.000 1.177 310 P CA 1.076 64.159 63.100 -0.028 0.000 0.773 310 P CB -0.169 31.595 31.700 0.106 0.000 0.878 311 K N 2.223 122.332 120.400 -0.485 0.000 2.339 311 K HA 0.224 4.544 4.320 0.000 0.000 0.286 311 K C -2.079 174.138 176.600 -0.640 0.000 1.050 311 K CA -1.753 53.975 56.287 -0.930 0.000 0.956 311 K CB 0.168 32.130 32.500 -0.898 0.000 0.990 311 K HN 0.158 nan 8.250 nan 0.000 0.475 312 P HA -0.015 nan 4.420 nan 0.000 0.275 312 P C -0.572 176.370 177.300 -0.597 0.000 1.266 312 P CA -0.566 62.187 63.100 -0.579 0.000 0.793 312 P CB 0.654 31.840 31.700 -0.856 0.000 1.074 313 S N -0.766 114.656 115.700 -0.464 0.000 2.576 313 S HA 0.050 4.521 4.470 0.000 0.000 0.276 313 S C 1.419 175.670 174.600 -0.582 0.000 1.339 313 S CA -0.483 57.410 58.200 -0.510 0.000 1.039 313 S CB -0.515 62.471 63.200 -0.356 0.000 0.902 313 S HN 0.520 nan 8.310 nan 0.000 0.516 314 C N 1.817 120.655 119.300 -0.770 0.000 2.413 314 C HA -0.092 4.368 4.460 0.000 0.000 0.277 314 C C 2.525 176.979 174.990 -0.893 0.000 1.265 314 C CA 1.609 60.008 59.018 -1.032 0.000 1.752 314 C CB -2.076 24.593 27.740 -1.784 0.000 1.998 314 C HN 1.155 nan 8.230 nan 0.000 0.489 315 H N 1.244 119.800 119.070 -0.856 0.000 2.319 315 H HA -0.143 4.413 4.556 0.000 0.000 0.299 315 H C 1.677 176.939 175.328 -0.110 0.000 1.092 315 H CA 2.280 58.174 56.048 -0.257 0.000 1.302 315 H CB -0.356 29.383 29.762 -0.039 0.000 1.373 315 H HN 0.355 nan 8.280 nan 0.000 0.497 316 D N -0.567 119.706 120.400 -0.212 0.000 2.178 316 D HA -0.108 4.532 4.640 0.000 0.000 0.202 316 D C 2.417 178.668 176.300 -0.082 0.000 0.974 316 D CA 1.035 54.945 54.000 -0.150 0.000 0.841 316 D CB -0.166 40.610 40.800 -0.041 0.000 0.953 316 D HN 0.293 nan 8.370 nan 0.000 0.478 317 V N 0.750 120.574 119.914 -0.151 0.000 2.270 317 V HA -0.189 3.931 4.120 0.000 0.000 0.245 317 V C 2.330 178.436 176.094 0.019 0.000 1.043 317 V CA 0.984 63.264 62.300 -0.034 0.000 1.014 317 V CB -0.238 31.463 31.823 -0.204 0.000 0.645 317 V HN 0.128 nan 8.190 nan 0.000 0.447 318 I N 0.959 121.513 120.570 -0.026 0.000 2.830 318 I HA -0.121 4.049 4.170 0.000 0.000 0.263 318 I C 2.058 178.212 176.117 0.062 0.000 1.230 318 I CA 1.722 63.079 61.300 0.095 0.000 1.480 318 I CB -0.198 37.953 38.000 0.252 0.000 1.095 318 I HN 0.514 nan 8.210 nan 0.000 0.455 319 T N -3.787 110.737 114.554 -0.051 0.000 3.186 319 T HA 0.168 4.519 4.350 0.000 0.000 0.257 319 T C 0.369 175.056 174.700 -0.021 0.000 1.029 319 T CA -0.048 62.009 62.100 -0.072 0.000 0.916 319 T CB -0.340 68.384 68.868 -0.240 0.000 1.041 319 T HN 0.291 nan 8.240 nan 0.000 0.562 320 D N 1.440 121.858 120.400 0.029 0.000 2.800 320 D HA -0.158 4.482 4.640 0.000 0.000 0.232 320 D C 0.623 176.952 176.300 0.048 0.000 1.137 320 D CA 0.789 54.823 54.000 0.056 0.000 0.718 320 D CB -1.402 39.425 40.800 0.045 0.000 1.084 320 D HN 0.641 nan 8.370 nan 0.000 0.432 321 Q N -1.561 118.274 119.800 0.057 0.000 2.281 321 Q HA 0.063 4.403 4.340 0.000 0.000 0.215 321 Q C 0.574 176.655 176.000 0.134 0.000 0.867 321 Q CA -0.298 55.542 55.803 0.062 0.000 0.940 321 Q CB 0.745 29.501 28.738 0.030 0.000 1.111 321 Q HN 0.431 nan 8.270 nan 0.000 0.513 322 W N 2.355 123.631 121.300 -0.040 0.000 2.338 322 W HA 0.297 4.957 4.660 0.000 0.000 0.307 322 W C -0.593 175.920 176.519 -0.011 0.000 1.167 322 W CA -0.866 56.461 57.345 -0.031 0.000 1.208 322 W CB 0.959 30.396 29.460 -0.038 0.000 1.228 322 W HN -0.184 nan 8.180 nan 0.000 0.499 323 E N 7.727 127.667 120.200 -0.432 0.000 2.055 323 E HA 0.408 4.758 4.350 0.000 0.000 0.274 323 E C -2.370 173.694 176.600 -0.894 0.000 0.949 323 E CA -2.505 53.565 56.400 -0.550 0.000 0.775 323 E CB 0.748 30.308 29.700 -0.234 0.000 1.097 323 E HN 0.103 nan 8.360 nan 0.000 0.404 324 P HA 0.019 nan 4.420 nan 0.000 0.266 324 P C -0.697 176.411 177.300 -0.320 0.000 1.195 324 P CA -0.101 62.448 63.100 -0.919 0.000 0.768 324 P CB 0.835 32.056 31.700 -0.799 0.000 0.838 325 S N 1.645 117.297 115.700 -0.081 0.000 2.624 325 S HA 0.402 4.872 4.470 0.000 0.000 0.263 325 S C 1.487 176.068 174.600 -0.032 0.000 1.287 325 S CA -0.026 58.163 58.200 -0.019 0.000 0.990 325 S CB 0.574 63.814 63.200 0.067 0.000 0.950 325 S HN 0.451 nan 8.310 nan 0.000 0.561 326 A N 1.380 124.187 122.820 -0.022 0.000 1.908 326 A HA 0.062 4.382 4.320 0.000 0.000 0.218 326 A C 2.413 179.992 177.584 -0.009 0.000 1.181 326 A CA 2.079 54.103 52.037 -0.022 0.000 0.627 326 A CB -1.766 17.225 19.000 -0.015 0.000 0.818 326 A HN 1.378 nan 8.150 nan 0.000 0.445 327 A N -0.080 122.747 122.820 0.012 0.000 1.902 327 A HA -0.182 4.139 4.320 0.000 0.000 0.217 327 A C 1.789 179.381 177.584 0.012 0.000 1.181 327 A CA 1.787 53.834 52.037 0.017 0.000 0.623 327 A CB -0.559 18.463 19.000 0.036 0.000 0.818 327 A HN 0.499 nan 8.150 nan 0.000 0.443 328 D N 0.166 120.592 120.400 0.044 0.000 2.104 328 D HA -0.143 4.497 4.640 0.000 0.000 0.194 328 D C 1.890 178.189 176.300 -0.002 0.000 0.994 328 D CA 1.400 55.431 54.000 0.051 0.000 0.830 328 D CB -0.370 40.549 40.800 0.198 0.000 0.959 328 D HN 0.538 nan 8.370 nan 0.000 0.452 329 I N 0.638 121.192 120.570 -0.026 0.000 2.179 329 I HA -0.249 3.921 4.170 0.000 0.000 0.242 329 I C 2.543 178.643 176.117 -0.028 0.000 1.088 329 I CA 0.958 62.234 61.300 -0.039 0.000 1.357 329 I CB -0.239 37.728 38.000 -0.055 0.000 1.051 329 I HN -0.071 nan 8.210 nan 0.000 0.409 330 S N 0.450 116.136 115.700 -0.024 0.000 2.447 330 S HA -0.029 4.441 4.470 0.000 0.000 0.233 330 S C 1.912 176.497 174.600 -0.026 0.000 1.006 330 S CA 1.072 59.259 58.200 -0.021 0.000 0.957 330 S CB -0.143 63.047 63.200 -0.017 0.000 0.773 330 S HN 0.450 nan 8.310 nan 0.000 0.507 331 A N -0.248 122.550 122.820 -0.037 0.000 2.251 331 A HA 0.519 4.839 4.320 0.000 0.000 0.209 331 A C 1.606 179.155 177.584 -0.059 0.000 1.187 331 A CA 0.719 52.722 52.037 -0.057 0.000 0.823 331 A CB -0.994 17.950 19.000 -0.093 0.000 0.846 331 A HN 1.282 nan 8.150 nan 0.000 0.486 332 G N -0.422 108.356 108.800 -0.037 0.000 2.148 332 G HA2 -0.276 3.684 3.960 0.000 0.000 0.254 332 G HA3 -0.276 3.684 3.960 0.000 0.000 0.254 332 G C 0.283 175.176 174.900 -0.011 0.000 0.981 332 G CA 0.244 45.331 45.100 -0.022 0.000 0.670 332 G HN 0.577 nan 8.290 nan 0.000 0.528 333 R N 0.068 120.560 120.500 -0.013 0.000 2.608 333 R HA 0.504 4.844 4.340 0.000 0.000 0.277 333 R C 0.240 176.662 176.300 0.203 0.000 1.341 333 R CA -0.120 56.013 56.100 0.055 0.000 1.199 333 R CB 0.220 30.488 30.300 -0.053 0.000 1.156 333 R HN 0.319 nan 8.270 nan 0.000 0.558 334 L N 3.555 124.878 121.223 0.167 0.000 2.334 334 L HA 0.483 4.823 4.340 0.000 0.000 0.272 334 L C -2.092 174.954 176.870 0.293 0.000 1.020 334 L CA -2.551 52.378 54.840 0.149 0.000 0.812 334 L CB 1.560 43.661 42.059 0.070 0.000 1.264 334 L HN 0.204 nan 8.230 nan 0.000 0.439 335 P HA 0.307 nan 4.420 nan 0.000 0.268 335 P C -0.255 177.187 177.300 0.238 0.000 1.204 335 P CA 0.080 63.413 63.100 0.389 0.000 0.768 335 P CB 0.832 32.712 31.700 0.301 0.000 0.842 336 G N 1.339 110.269 108.800 0.217 0.000 2.324 336 G HA2 -0.025 3.935 3.960 0.000 0.000 0.293 336 G HA3 -0.025 3.935 3.960 0.000 0.000 0.293 336 G C -0.621 174.384 174.900 0.175 0.000 1.297 336 G CA -0.599 44.620 45.100 0.198 0.000 0.853 336 G HN 0.288 nan 8.290 nan 0.000 0.535 337 Y N 0.990 121.318 120.300 0.046 0.000 2.274 337 Y HA 0.022 4.572 4.550 0.000 0.000 0.290 337 Y C 2.570 178.458 175.900 -0.019 0.000 1.145 337 Y CA 3.183 61.244 58.100 -0.065 0.000 1.203 337 Y CB -0.238 38.105 38.460 -0.194 0.000 0.984 337 Y HN 0.651 nan 8.280 nan 0.000 0.533 338 G N -0.803 108.053 108.800 0.095 0.000 2.440 338 G HA2 -0.257 3.704 3.960 0.000 0.000 0.218 338 G HA3 -0.257 3.704 3.960 0.000 0.000 0.218 338 G C 1.759 176.634 174.900 -0.041 0.000 1.154 338 G CA 1.313 46.425 45.100 0.020 0.000 0.767 338 G HN 0.338 nan 8.290 nan 0.000 0.552 339 V N 1.025 120.935 119.914 -0.007 0.000 2.490 339 V HA -0.126 3.994 4.120 0.000 0.000 0.250 339 V C 2.767 178.810 176.094 -0.084 0.000 1.061 339 V CA 1.355 63.648 62.300 -0.011 0.000 1.064 339 V CB -0.277 31.552 31.823 0.009 0.000 0.670 339 V HN 0.413 nan 8.190 nan 0.000 0.461 340 I N -0.311 120.142 120.570 -0.195 0.000 2.252 340 I HA -0.220 3.950 4.170 0.000 0.000 0.245 340 I C 2.521 178.492 176.117 -0.244 0.000 1.102 340 I CA 1.751 62.880 61.300 -0.285 0.000 1.385 340 I CB -0.678 37.111 38.000 -0.352 0.000 1.064 340 I HN 0.286 nan 8.210 nan 0.000 0.414 341 T N 0.576 114.943 114.554 -0.311 0.000 2.720 341 T HA -0.204 4.146 4.350 0.000 0.000 0.268 341 T C 1.830 176.488 174.700 -0.070 0.000 1.037 341 T CA 1.632 63.606 62.100 -0.209 0.000 1.144 341 T CB -0.386 68.357 68.868 -0.208 0.000 0.864 341 T HN 0.292 nan 8.240 nan 0.000 0.444 342 N N 1.116 119.801 118.700 -0.024 0.000 2.120 342 N HA -0.012 4.728 4.740 0.000 0.000 0.188 342 N C 1.825 177.440 175.510 0.175 0.000 1.024 342 N CA 1.066 54.165 53.050 0.081 0.000 0.852 342 N CB -0.409 38.122 38.487 0.073 0.000 1.003 342 N HN 0.406 nan 8.380 nan 0.000 0.424 343 I N 0.458 121.085 120.570 0.095 0.000 2.208 343 I HA -0.269 3.901 4.170 0.000 0.000 0.245 343 I C 2.049 178.204 176.117 0.063 0.000 1.097 343 I CA 0.985 62.246 61.300 -0.066 0.000 1.363 343 I CB -0.157 37.675 38.000 -0.280 0.000 1.051 343 I HN 0.119 nan 8.210 nan 0.000 0.413 344 I N -0.060 120.559 120.570 0.082 0.000 2.333 344 I HA -0.187 3.983 4.170 0.000 0.000 0.246 344 I C 1.087 177.243 176.117 0.065 0.000 1.106 344 I CA 1.287 62.655 61.300 0.113 0.000 1.411 344 I CB 0.009 38.027 38.000 0.029 0.000 1.082 344 I HN 0.255 nan 8.210 nan 0.000 0.420 345 N N -0.363 118.367 118.700 0.050 0.000 2.423 345 N HA 0.127 4.867 4.740 0.000 0.000 0.262 345 N C 0.837 176.378 175.510 0.052 0.000 1.467 345 N CA 0.348 53.431 53.050 0.054 0.000 0.847 345 N CB 0.365 38.881 38.487 0.047 0.000 1.394 345 N HN 0.094 nan 8.380 nan 0.000 0.495 346 G N -0.186 108.654 108.800 0.066 0.000 2.469 346 G HA2 -0.226 3.734 3.960 0.000 0.000 0.219 346 G HA3 -0.226 3.734 3.960 0.000 0.000 0.219 346 G C 1.392 176.319 174.900 0.046 0.000 1.150 346 G CA 1.063 46.196 45.100 0.056 0.000 0.763 346 G HN 0.383 nan 8.290 nan 0.000 0.561 347 G N 0.390 109.225 108.800 0.059 0.000 2.448 347 G HA2 -0.057 3.903 3.960 0.000 0.000 0.219 347 G HA3 -0.057 3.903 3.960 0.000 0.000 0.219 347 G C 1.565 176.491 174.900 0.042 0.000 1.127 347 G CA 0.655 45.784 45.100 0.048 0.000 0.766 347 G HN 0.464 nan 8.290 nan 0.000 0.552 348 L N -1.069 120.183 121.223 0.047 0.000 2.616 348 L HA 0.347 4.687 4.340 0.000 0.000 0.229 348 L C 2.024 178.918 176.870 0.040 0.000 1.110 348 L CA 0.241 55.110 54.840 0.047 0.000 0.884 348 L CB 0.371 42.466 42.059 0.060 0.000 1.115 348 L HN 0.191 nan 8.230 nan 0.000 0.481 349 E N -1.613 118.605 120.200 0.031 0.000 2.571 349 E HA 0.114 4.464 4.350 0.000 0.000 0.204 349 E C 0.478 177.085 176.600 0.011 0.000 0.851 349 E CA -0.117 56.296 56.400 0.021 0.000 1.358 349 E CB 0.647 30.353 29.700 0.010 0.000 1.327 349 E HN 0.267 nan 8.360 nan 0.000 0.665 350 c N 0.883 119.487 118.600 0.007 0.000 2.560 350 c HA 0.538 5.108 4.570 0.000 0.000 0.334 350 c C 1.396 175.485 174.090 -0.002 0.000 1.404 350 c CA 0.423 56.751 56.329 -0.002 0.000 2.410 350 c CB 0.580 43.082 42.510 -0.014 0.000 2.268 350 c HN 0.639 nan 8.230 nan 0.000 0.673 351 A N -0.186 122.629 122.820 -0.008 0.000 2.826 351 A HA 0.092 4.412 4.320 0.000 0.000 0.274 351 A C 1.421 179.006 177.584 0.002 0.000 1.443 351 A CA 1.602 53.635 52.037 -0.006 0.000 0.833 351 A CB -1.883 17.110 19.000 -0.011 0.000 1.023 351 A HN 2.950 nan 8.150 nan 0.000 0.600 352 G N -2.564 106.240 108.800 0.007 0.000 2.162 352 G HA2 -0.341 3.619 3.960 0.000 0.000 0.260 352 G HA3 -0.341 3.619 3.960 0.000 0.000 0.260 352 G C 0.800 175.708 174.900 0.014 0.000 0.976 352 G CA 1.074 46.181 45.100 0.012 0.000 0.655 352 G HN 0.868 nan 8.290 nan 0.000 0.533 353 R N 0.397 120.905 120.500 0.014 0.000 2.081 353 R HA 0.035 4.375 4.340 0.000 0.000 0.235 353 R C 0.660 176.974 176.300 0.023 0.000 1.131 353 R CA 1.521 57.632 56.100 0.018 0.000 0.960 353 R CB -0.232 30.079 30.300 0.020 0.000 0.856 353 R HN 0.484 nan 8.270 nan 0.000 0.436 354 D N -0.303 120.111 120.400 0.025 0.000 2.586 354 D HA 0.093 4.733 4.640 0.000 0.000 0.254 354 D C 0.794 177.112 176.300 0.029 0.000 1.248 354 D CA -0.140 53.879 54.000 0.031 0.000 0.843 354 D CB 0.750 41.574 40.800 0.041 0.000 1.332 354 D HN -0.291 nan 8.370 nan 0.000 0.523 355 V N 1.885 121.816 119.914 0.027 0.000 2.332 355 V HA -0.260 3.860 4.120 0.000 0.000 0.248 355 V C 2.636 178.749 176.094 0.033 0.000 1.055 355 V CA 2.323 64.639 62.300 0.027 0.000 1.038 355 V CB -0.599 31.239 31.823 0.025 0.000 0.651 355 V HN 0.576 nan 8.190 nan 0.000 0.450 356 A N -0.149 122.696 122.820 0.041 0.000 1.892 356 A HA -0.246 4.074 4.320 0.000 0.000 0.218 356 A C 2.292 179.916 177.584 0.068 0.000 1.188 356 A CA 1.945 54.015 52.037 0.055 0.000 0.631 356 A CB -0.421 18.617 19.000 0.065 0.000 0.822 356 A HN 0.455 nan 8.150 nan 0.000 0.447 357 K N -0.390 120.049 120.400 0.065 0.000 2.097 357 K HA -0.012 4.308 4.320 0.000 0.000 0.205 357 K C 2.015 178.548 176.600 -0.112 0.000 1.050 357 K CA 1.244 57.557 56.287 0.042 0.000 0.938 357 K CB -0.932 31.613 32.500 0.074 0.000 0.718 357 K HN 0.374 nan 8.250 nan 0.000 0.442 358 V N 2.124 122.010 119.914 -0.046 0.000 2.343 358 V HA -0.216 3.904 4.120 0.000 0.000 0.247 358 V C 2.473 178.581 176.094 0.022 0.000 1.051 358 V CA 1.578 63.859 62.300 -0.032 0.000 1.036 358 V CB -0.414 31.413 31.823 0.005 0.000 0.654 358 V HN 0.281 nan 8.190 nan 0.000 0.451 359 Q N -0.281 119.540 119.800 0.035 0.000 2.124 359 Q HA -0.241 4.099 4.340 0.000 0.000 0.202 359 Q C 2.015 178.048 176.000 0.055 0.000 0.977 359 Q CA 1.999 57.832 55.803 0.050 0.000 0.850 359 Q CB -0.555 28.204 28.738 0.036 0.000 0.901 359 Q HN 0.752 nan 8.270 nan 0.000 0.429 360 D N 0.349 120.788 120.400 0.064 0.000 2.097 360 D HA -0.133 4.507 4.640 0.000 0.000 0.195 360 D C 1.875 178.315 176.300 0.233 0.000 0.989 360 D CA 1.125 55.201 54.000 0.127 0.000 0.827 360 D CB 0.177 41.163 40.800 0.310 0.000 0.966 360 D HN 0.110 nan 8.370 nan 0.000 0.456 361 R N -0.141 120.447 120.500 0.146 0.000 2.091 361 R HA -0.097 4.243 4.340 0.000 0.000 0.238 361 R C 2.553 179.135 176.300 0.470 0.000 1.136 361 R CA 1.294 57.578 56.100 0.308 0.000 0.959 361 R CB -0.412 29.944 30.300 0.092 0.000 0.856 361 R HN 0.339 nan 8.270 nan 0.000 0.437 362 I N 0.029 120.810 120.570 0.350 0.000 2.252 362 I HA -0.273 3.897 4.170 0.000 0.000 0.245 362 I C 2.633 178.827 176.117 0.129 0.000 1.102 362 I CA 1.118 62.587 61.300 0.281 0.000 1.385 362 I CB -0.318 37.809 38.000 0.212 0.000 1.064 362 I HN 0.168 nan 8.210 nan 0.000 0.414 363 S N 0.596 116.326 115.700 0.050 0.000 2.368 363 S HA -0.180 4.290 4.470 0.000 0.000 0.225 363 S C 1.991 176.485 174.600 -0.177 0.000 1.030 363 S CA 1.501 59.643 58.200 -0.097 0.000 0.999 363 S CB -0.313 62.779 63.200 -0.180 0.000 0.844 363 S HN 0.290 nan 8.310 nan 0.000 0.459 364 F N 0.482 120.385 119.950 -0.078 0.000 2.102 364 F HA 0.015 4.543 4.527 0.000 0.000 0.298 364 F C 2.247 177.775 175.800 -0.453 0.000 1.105 364 F CA 1.375 59.177 58.000 -0.331 0.000 1.239 364 F CB -1.144 37.801 39.000 -0.091 0.000 0.991 364 F HN 0.317 nan 8.300 nan 0.000 0.474 365 Y N 1.413 121.685 120.300 -0.046 0.000 2.128 365 Y HA -0.278 4.272 4.550 0.000 0.000 0.284 365 Y C 2.787 178.616 175.900 -0.118 0.000 1.154 365 Y CA 2.125 60.153 58.100 -0.119 0.000 1.149 365 Y CB -1.163 36.925 38.460 -0.619 0.000 0.976 365 Y HN 0.170 nan 8.280 nan 0.000 0.505 366 T N -1.466 112.946 114.554 -0.237 0.000 2.904 366 T HA -0.151 4.199 4.350 0.000 0.000 0.267 366 T C 2.069 176.648 174.700 -0.201 0.000 1.059 366 T CA 1.234 63.153 62.100 -0.301 0.000 1.137 366 T CB -0.498 68.261 68.868 -0.180 0.000 0.879 366 T HN 0.422 nan 8.240 nan 0.000 0.467 367 R N -0.250 120.129 120.500 -0.201 0.000 2.073 367 R HA -0.132 4.208 4.340 0.000 0.000 0.234 367 R C 2.115 178.393 176.300 -0.037 0.000 1.134 367 R CA 1.548 57.549 56.100 -0.164 0.000 0.952 367 R CB -0.492 29.663 30.300 -0.243 0.000 0.850 367 R HN 0.426 nan 8.270 nan 0.000 0.433 368 Y N 0.227 120.532 120.300 0.009 0.000 2.242 368 Y HA -0.177 4.373 4.550 0.000 0.000 0.291 368 Y C 2.629 178.564 175.900 0.059 0.000 1.137 368 Y CA 0.298 58.412 58.100 0.023 0.000 1.181 368 Y CB -1.067 37.511 38.460 0.196 0.000 0.989 368 Y HN 0.182 nan 8.280 nan 0.000 0.527 369 C N -0.194 119.167 119.300 0.102 0.000 2.429 369 C HA -0.134 4.326 4.460 0.000 0.000 0.277 369 C C 3.076 178.092 174.990 0.043 0.000 1.262 369 C CA 1.313 60.350 59.018 0.032 0.000 1.733 369 C CB -1.540 26.043 27.740 -0.262 0.000 2.010 369 C HN 0.730 nan 8.230 nan 0.000 0.483 370 G N 0.264 109.052 108.800 -0.022 0.000 2.440 370 G HA2 -0.240 3.720 3.960 0.000 0.000 0.218 370 G HA3 -0.240 3.720 3.960 0.000 0.000 0.218 370 G C 1.578 176.467 174.900 -0.020 0.000 1.154 370 G CA 0.924 46.009 45.100 -0.025 0.000 0.767 370 G HN 0.525 nan 8.290 nan 0.000 0.552 371 M N -0.551 119.020 119.600 -0.050 0.000 2.159 371 M HA 0.102 4.582 4.480 0.000 0.000 0.263 371 M C 2.094 178.294 176.300 -0.166 0.000 1.063 371 M CA 1.091 56.301 55.300 -0.150 0.000 1.110 371 M CB -0.239 32.206 32.600 -0.259 0.000 1.374 371 M HN 0.169 nan 8.290 nan 0.000 0.411 372 F N 0.148 120.102 119.950 0.007 0.000 2.615 372 F HA 0.204 4.731 4.527 0.000 0.000 0.297 372 F C 1.765 177.565 175.800 0.001 0.000 1.124 372 F CA 0.806 58.809 58.000 0.005 0.000 1.451 372 F CB -0.523 38.491 39.000 0.022 0.000 1.103 372 F HN 0.344 nan 8.300 nan 0.000 0.569 373 G N 1.053 109.945 108.800 0.153 0.000 2.182 373 G HA2 -0.130 3.830 3.960 0.000 0.000 0.248 373 G HA3 -0.130 3.830 3.960 0.000 0.000 0.248 373 G C -0.104 174.844 174.900 0.079 0.000 1.042 373 G CA 0.166 45.317 45.100 0.086 0.000 0.775 373 G HN 0.552 nan 8.290 nan 0.000 0.501 374 V N -3.560 116.406 119.914 0.086 0.000 3.046 374 V HA 0.826 4.946 4.120 0.000 0.000 0.316 374 V C 0.056 176.158 176.094 0.014 0.000 1.104 374 V CA -1.406 60.926 62.300 0.054 0.000 1.006 374 V CB 2.273 34.133 31.823 0.063 0.000 1.058 374 V HN 0.182 nan 8.190 nan 0.000 0.440 375 D N 2.846 123.256 120.400 0.017 0.000 2.264 375 D HA 0.362 5.002 4.640 0.000 0.000 0.250 375 D C -1.601 174.698 176.300 -0.002 0.000 1.113 375 D CA -1.496 52.506 54.000 0.003 0.000 0.871 375 D CB 2.361 43.176 40.800 0.025 0.000 1.167 375 D HN 0.522 nan 8.370 nan 0.000 0.447 376 P HA 0.047 nan 4.420 nan 0.000 0.226 376 P C 0.674 178.087 177.300 0.189 0.000 1.153 376 P CA 0.497 63.549 63.100 -0.081 0.000 0.777 376 P CB 0.215 31.770 31.700 -0.242 0.000 0.794 377 G N -0.592 108.284 108.800 0.128 0.000 2.757 377 G HA2 -0.125 3.835 3.960 0.000 0.000 0.638 377 G HA3 -0.125 3.835 3.960 0.000 0.000 0.638 377 G C -0.402 174.585 174.900 0.145 0.000 1.344 377 G CA -0.403 44.785 45.100 0.147 0.000 0.855 377 G HN 0.228 nan 8.290 nan 0.000 0.537 378 S N 0.680 116.458 115.700 0.130 0.000 2.645 378 S HA 0.576 5.046 4.470 0.000 0.000 0.266 378 S C 0.729 175.414 174.600 0.141 0.000 1.258 378 S CA 0.142 58.411 58.200 0.115 0.000 0.990 378 S CB 0.730 63.982 63.200 0.087 0.000 0.967 378 S HN 1.437 nan 8.310 nan 0.000 0.556 379 N N -0.035 118.738 118.700 0.121 0.000 2.727 379 N HA -0.148 4.592 4.740 0.000 0.000 0.251 379 N C 0.248 175.858 175.510 0.167 0.000 1.040 379 N CA 0.349 53.474 53.050 0.126 0.000 0.712 379 N CB -1.516 37.044 38.487 0.122 0.000 0.912 379 N HN 0.562 nan 8.380 nan 0.000 0.545 380 I N -1.145 119.537 120.570 0.186 0.000 2.617 380 I HA -0.059 4.111 4.170 0.000 0.000 0.256 380 I C 1.167 177.435 176.117 0.252 0.000 1.167 380 I CA 0.829 62.291 61.300 0.270 0.000 1.469 380 I CB 0.070 38.223 38.000 0.254 0.000 1.098 380 I HN 0.151 nan 8.210 nan 0.000 0.436 381 D N -0.358 120.137 120.400 0.158 0.000 2.326 381 D HA 0.217 4.857 4.640 0.000 0.000 0.251 381 D C -0.037 176.307 176.300 0.073 0.000 1.023 381 D CA -0.438 53.631 54.000 0.115 0.000 0.966 381 D CB 2.266 43.118 40.800 0.087 0.000 1.156 381 D HN 0.213 nan 8.370 nan 0.000 0.494 382 c N 0.408 119.034 118.600 0.043 0.000 3.115 382 c HA 0.301 4.871 4.570 0.000 0.000 0.277 382 c C 1.259 175.353 174.090 0.007 0.000 1.460 382 c CA -0.455 55.883 56.329 0.015 0.000 1.789 382 c CB -0.674 41.832 42.510 -0.008 0.000 2.674 382 c HN 0.576 nan 8.230 nan 0.000 0.582 383 D N 1.466 121.877 120.400 0.018 0.000 2.218 383 D HA -0.183 4.457 4.640 0.000 0.000 0.204 383 D C 0.901 177.204 176.300 0.006 0.000 0.976 383 D CA 1.205 55.213 54.000 0.013 0.000 0.853 383 D CB -0.468 40.344 40.800 0.020 0.000 0.939 383 D HN 0.522 nan 8.370 nan 0.000 0.481 384 N N 0.254 118.957 118.700 0.005 0.000 2.238 384 N HA 0.071 4.811 4.740 0.000 0.000 0.222 384 N C -0.289 175.212 175.510 -0.015 0.000 1.133 384 N CA -0.043 53.006 53.050 -0.002 0.000 0.854 384 N CB 0.956 39.446 38.487 0.005 0.000 1.041 384 N HN 0.409 nan 8.380 nan 0.000 0.510 385 Q N 0.705 120.489 119.800 -0.026 0.000 2.256 385 Q HA 0.354 4.694 4.340 0.000 0.000 0.257 385 Q C -0.195 175.762 176.000 -0.072 0.000 0.936 385 Q CA -0.777 54.991 55.803 -0.058 0.000 0.903 385 Q CB 1.723 30.416 28.738 -0.075 0.000 1.263 385 Q HN -0.146 nan 8.270 nan 0.000 0.440 386 R N 2.440 122.884 120.500 -0.093 0.000 2.543 386 R HA 0.272 4.613 4.340 0.000 0.000 0.277 386 R C -2.299 173.917 176.300 -0.140 0.000 1.074 386 R CA -2.451 53.594 56.100 -0.091 0.000 1.076 386 R CB -0.562 29.690 30.300 -0.079 0.000 0.993 386 R HN 0.444 nan 8.270 nan 0.000 0.459 387 P HA 0.005 nan 4.420 nan 0.000 0.268 387 P C 0.480 177.747 177.300 -0.055 0.000 1.205 387 P CA -0.023 63.044 63.100 -0.054 0.000 0.771 387 P CB 0.315 32.022 31.700 0.011 0.000 0.858 388 F N 0.517 120.456 119.950 -0.018 0.000 2.161 388 F HA -0.193 4.334 4.527 0.000 0.000 0.300 388 F C 1.837 177.627 175.800 -0.016 0.000 1.089 388 F CA 1.619 59.606 58.000 -0.021 0.000 1.282 388 F CB -0.564 38.405 39.000 -0.052 0.000 1.010 388 F HN 0.382 nan 8.300 nan 0.000 0.485 389 N N 0.000 118.806 118.700 0.177 0.000 1.763 389 N HA 0.000 4.740 4.740 0.000 0.000 0.220 389 N CA 0.000 53.107 53.050 0.096 0.000 0.885 389 N CB 0.000 38.531 38.487 0.073 0.000 1.341 389 N HN 0.000 nan 8.380 nan 0.000 0.667