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_B 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 0.000 176.263 176.300 -0.062 0.000 2.045 146 D CA 0.000 53.959 54.000 -0.068 0.000 0.868 146 D CB 0.000 40.769 40.800 -0.051 0.000 0.688 147 L N 2.233 123.397 121.223 -0.098 0.000 2.552 147 L HA -0.055 4.280 4.340 -0.008 0.000 0.227 147 L C 2.330 179.222 176.870 0.038 0.000 1.146 147 L CA 0.825 55.631 54.840 -0.058 0.000 0.858 147 L CB -0.364 41.634 42.059 -0.102 0.000 0.969 147 L HN 0.378 nan 8.230 nan 0.000 0.451 148 S N -0.353 115.371 115.700 0.041 0.000 2.442 148 S HA -0.121 4.344 4.470 -0.008 0.000 0.236 148 S C 1.993 176.664 174.600 0.118 0.000 1.007 148 S CA 0.936 59.230 58.200 0.157 0.000 0.965 148 S CB -0.647 62.644 63.200 0.151 0.000 0.773 148 S HN 0.458 nan 8.310 nan 0.000 0.504 149 G N 1.944 110.781 108.800 0.061 0.000 2.534 149 G HA2 0.099 4.054 3.960 -0.008 0.000 0.217 149 G HA3 0.099 4.054 3.960 -0.008 0.000 0.217 149 G C 1.356 176.286 174.900 0.050 0.000 1.128 149 G CA 0.836 45.963 45.100 0.045 0.000 0.784 149 G HN 0.814 nan 8.290 nan 0.000 0.542 150 I N -3.325 117.279 120.570 0.058 0.000 4.312 150 I HA 0.541 4.706 4.170 -0.008 0.000 0.324 150 I C 0.363 176.574 176.117 0.156 0.000 1.298 150 I CA -0.293 61.036 61.300 0.048 0.000 1.231 150 I CB 0.772 38.738 38.000 -0.057 0.000 1.152 150 I HN -0.031 nan 8.210 nan 0.000 0.421 151 I N 2.831 123.534 120.570 0.222 0.000 2.468 151 I HA 0.427 4.592 4.170 -0.008 0.000 0.284 151 I C -0.021 176.272 176.117 0.294 0.000 1.038 151 I CA -0.508 60.997 61.300 0.342 0.000 1.083 151 I CB 1.578 39.834 38.000 0.428 0.000 1.223 151 I HN 0.285 nan 8.210 nan 0.000 0.443 152 S N 6.163 121.941 115.700 0.130 0.000 2.652 152 S HA 0.378 4.843 4.470 -0.008 0.000 0.270 152 S C 1.197 175.552 174.600 -0.409 0.000 1.243 152 S CA -0.520 57.657 58.200 -0.038 0.000 0.999 152 S CB 1.730 64.899 63.200 -0.051 0.000 0.973 152 S HN 0.876 nan 8.310 nan 0.000 0.544 153 R N 0.434 120.414 120.500 -0.866 0.000 2.096 153 R HA -0.160 4.175 4.340 -0.008 0.000 0.240 153 R C 1.001 177.083 176.300 -0.364 0.000 1.139 153 R CA 2.253 57.642 56.100 -1.185 0.000 0.952 153 R CB -0.667 29.202 30.300 -0.717 0.000 0.854 153 R HN 0.768 nan 8.270 nan 0.000 0.436 154 D N 0.203 120.491 120.400 -0.188 0.000 2.117 154 D HA -0.160 4.475 4.640 -0.008 0.000 0.197 154 D C 2.024 178.266 176.300 -0.098 0.000 0.987 154 D CA 1.162 55.121 54.000 -0.067 0.000 0.829 154 D CB -0.237 40.522 40.800 -0.068 0.000 0.961 154 D HN 0.415 nan 8.370 nan 0.000 0.460 155 Q N -0.494 119.216 119.800 -0.150 0.000 2.050 155 Q HA -0.152 4.184 4.340 -0.008 0.000 0.202 155 Q C 2.095 177.922 176.000 -0.289 0.000 0.980 155 Q CA 0.895 56.570 55.803 -0.213 0.000 0.840 155 Q CB -0.279 28.340 28.738 -0.198 0.000 0.898 155 Q HN 0.281 nan 8.270 nan 0.000 0.424 156 F N 0.072 119.751 119.950 -0.452 0.000 2.065 156 F HA -0.306 4.216 4.527 -0.007 0.000 0.298 156 F C 1.637 177.072 175.800 -0.609 0.000 1.112 156 F CA 1.613 59.237 58.000 -0.628 0.000 1.212 156 F CB -0.190 38.465 39.000 -0.575 0.000 0.975 156 F HN 0.059 nan 8.300 nan 0.000 0.476 157 Y N 0.198 120.428 120.300 -0.116 0.000 2.457 157 Y HA -0.046 4.499 4.550 -0.009 0.000 0.292 157 Y C 2.403 178.153 175.900 -0.250 0.000 1.125 157 Y CA 1.219 59.217 58.100 -0.170 0.000 1.254 157 Y CB -0.744 37.692 38.460 -0.038 0.000 1.012 157 Y HN 0.080 nan 8.280 nan 0.000 0.555 158 K N 0.154 120.477 120.400 -0.129 0.000 2.057 158 K HA -0.161 4.154 4.320 -0.008 0.000 0.206 158 K C 1.883 178.352 176.600 -0.217 0.000 1.050 158 K CA 1.314 57.501 56.287 -0.167 0.000 0.935 158 K CB -0.152 32.252 32.500 -0.160 0.000 0.715 158 K HN 0.236 nan 8.250 nan 0.000 0.439 159 M N 0.627 120.028 119.600 -0.332 0.000 2.080 159 M HA -0.143 4.332 4.480 -0.008 0.000 0.260 159 M C 0.891 177.046 176.300 -0.241 0.000 1.068 159 M CA 1.403 56.510 55.300 -0.322 0.000 1.109 159 M CB -0.034 32.082 32.600 -0.806 0.000 1.342 159 M HN 0.053 nan 8.290 nan 0.000 0.405 160 L N 0.715 121.678 121.223 -0.433 0.000 2.865 160 L HA 0.139 4.475 4.340 -0.008 0.000 0.233 160 L C 1.503 178.244 176.870 -0.215 0.000 1.320 160 L CA -0.266 54.374 54.840 -0.333 0.000 1.225 160 L CB -0.387 41.310 42.059 -0.603 0.000 1.542 160 L HN 0.265 nan 8.230 nan 0.000 0.432 161 K N 0.053 120.297 120.400 -0.259 0.000 2.103 161 K HA -0.181 4.134 4.320 -0.008 0.000 0.207 161 K C 1.203 177.447 176.600 -0.594 0.000 1.048 161 K CA 1.358 57.388 56.287 -0.428 0.000 0.930 161 K CB 0.171 32.338 32.500 -0.554 0.000 0.716 161 K HN 0.539 nan 8.250 nan 0.000 0.444 162 H N -0.408 118.435 119.070 -0.379 0.000 2.672 162 H HA 0.076 4.628 4.556 -0.007 0.000 0.277 162 H C 1.533 176.701 175.328 -0.267 0.000 1.074 162 H CA 0.451 56.167 56.048 -0.552 0.000 1.173 162 H CB 0.386 29.256 29.762 -1.486 0.000 1.558 162 H HN 0.396 nan 8.280 nan 0.000 0.539 163 M N -0.784 118.816 119.600 -0.001 0.000 2.374 163 M HA 0.017 4.492 4.480 -0.008 0.000 0.264 163 M C 0.208 176.593 176.300 0.142 0.000 1.067 163 M CA 1.404 56.789 55.300 0.141 0.000 1.103 163 M CB 0.098 32.842 32.600 0.240 0.000 1.402 163 M HN -0.148 nan 8.290 nan 0.000 0.444 164 N N 1.950 120.700 118.700 0.083 0.000 2.251 164 N HA 0.066 4.801 4.740 -0.008 0.000 0.217 164 N C -0.541 174.992 175.510 0.038 0.000 1.124 164 N CA 0.114 53.207 53.050 0.071 0.000 0.843 164 N CB -0.093 38.428 38.487 0.056 0.000 1.024 164 N HN 0.615 nan 8.380 nan 0.000 0.501 165 D N 0.075 120.499 120.400 0.040 0.000 2.339 165 D HA -0.013 4.623 4.640 -0.008 0.000 0.245 165 D C 0.727 177.065 176.300 0.062 0.000 1.115 165 D CA -0.266 53.772 54.000 0.064 0.000 0.917 165 D CB 1.196 42.056 40.800 0.100 0.000 1.192 165 D HN -0.186 nan 8.370 nan 0.000 0.428 166 N N 1.515 120.251 118.700 0.060 0.000 2.364 166 N HA -0.163 4.573 4.740 -0.008 0.000 0.183 166 N C 0.707 176.215 175.510 -0.004 0.000 1.022 166 N CA 0.834 53.900 53.050 0.026 0.000 0.883 166 N CB -0.023 38.483 38.487 0.032 0.000 0.965 166 N HN 0.366 nan 8.380 nan 0.000 0.438 167 D N -1.015 119.420 120.400 0.057 0.000 2.363 167 D HA 0.069 4.704 4.640 -0.008 0.000 0.220 167 D C 0.097 176.289 176.300 -0.181 0.000 0.994 167 D CA 0.189 54.201 54.000 0.019 0.000 0.890 167 D CB 0.041 40.953 40.800 0.186 0.000 0.906 167 D HN 0.226 nan 8.370 nan 0.000 0.530 168 c N -0.844 117.659 118.600 -0.161 0.000 2.365 168 c HA 0.313 4.879 4.570 -0.008 0.000 0.374 168 c C 1.405 175.135 174.090 -0.600 0.000 1.318 168 c CA -0.617 55.509 56.329 -0.338 0.000 2.239 168 c CB 0.809 43.326 42.510 0.011 0.000 2.144 168 c HN 0.426 nan 8.230 nan 0.000 0.581 169 H N -0.416 118.575 119.070 -0.131 0.000 3.233 169 H HA 0.280 4.832 4.556 -0.008 0.000 0.263 169 H C 0.514 175.811 175.328 -0.053 0.000 1.168 169 H CA 0.566 56.544 56.048 -0.117 0.000 1.159 169 H CB 0.332 29.962 29.762 -0.221 0.000 1.593 169 H HN 0.617 nan 8.280 nan 0.000 0.580 170 A N 1.378 124.249 122.820 0.084 0.000 2.674 170 A HA 0.343 4.659 4.320 -0.008 0.000 0.286 170 A C 0.188 177.869 177.584 0.162 0.000 0.980 170 A CA -0.269 51.814 52.037 0.077 0.000 1.028 170 A CB 0.023 19.087 19.000 0.108 0.000 1.199 170 A HN -0.002 nan 8.150 nan 0.000 0.499 171 V N 0.706 120.689 119.914 0.115 0.000 2.557 171 V HA 0.344 4.459 4.120 -0.008 0.000 0.301 171 V C 1.711 177.898 176.094 0.156 0.000 1.026 171 V CA 1.894 64.271 62.300 0.129 0.000 1.137 171 V CB 0.237 32.102 31.823 0.069 0.000 0.917 171 V HN 1.462 nan 8.190 nan 0.000 0.484 172 G N 4.383 113.297 108.800 0.191 0.000 2.184 172 G HA2 -0.376 3.579 3.960 -0.008 0.000 0.264 172 G HA3 -0.376 3.579 3.960 -0.008 0.000 0.264 172 G C 0.592 175.619 174.900 0.211 0.000 0.975 172 G CA 0.809 46.018 45.100 0.183 0.000 0.642 172 G HN 0.768 nan 8.290 nan 0.000 0.536 173 F N 0.779 120.755 119.950 0.044 0.000 2.094 173 F HA 0.479 5.002 4.527 -0.007 0.000 0.291 173 F C 1.133 176.921 175.800 -0.020 0.000 1.109 173 F CA 0.334 58.269 58.000 -0.108 0.000 1.221 173 F CB -0.060 38.706 39.000 -0.389 0.000 1.014 173 F HN 0.012 nan 8.300 nan 0.000 0.473 174 F N 2.007 122.170 119.950 0.354 0.000 2.434 174 F HA 0.280 4.802 4.527 -0.009 0.000 0.358 174 F C 0.640 176.754 175.800 0.524 0.000 1.136 174 F CA -0.498 57.752 58.000 0.416 0.000 1.157 174 F CB -0.166 39.189 39.000 0.591 0.000 1.167 174 F HN -0.111 nan 8.300 nan 0.000 0.539 175 T N -0.170 114.736 114.554 0.586 0.000 2.918 175 T HA 0.231 4.576 4.350 -0.008 0.000 0.286 175 T C 0.693 175.441 174.700 0.080 0.000 1.026 175 T CA -0.597 61.758 62.100 0.425 0.000 1.031 175 T CB 1.136 70.158 68.868 0.257 0.000 1.046 175 T HN 0.510 nan 8.240 nan 0.000 0.479 176 Y N 1.653 121.681 120.300 -0.453 0.000 2.165 176 Y HA -0.145 4.400 4.550 -0.009 0.000 0.286 176 Y C 1.810 177.463 175.900 -0.411 0.000 1.155 176 Y CA 2.109 59.576 58.100 -1.055 0.000 1.164 176 Y CB -0.499 37.462 38.460 -0.832 0.000 0.978 176 Y HN 0.726 nan 8.280 nan 0.000 0.513 177 D N 0.090 120.383 120.400 -0.179 0.000 2.144 177 D HA -0.177 4.458 4.640 -0.008 0.000 0.199 177 D C 2.291 178.475 176.300 -0.192 0.000 0.984 177 D CA 1.477 55.361 54.000 -0.193 0.000 0.834 177 D CB -0.605 40.180 40.800 -0.024 0.000 0.955 177 D HN 0.495 nan 8.370 nan 0.000 0.465 178 A N 0.314 123.093 122.820 -0.068 0.000 1.902 178 A HA -0.160 4.155 4.320 -0.008 0.000 0.217 178 A C 2.081 179.617 177.584 -0.081 0.000 1.181 178 A CA 0.960 53.019 52.037 0.037 0.000 0.623 178 A CB -0.916 18.229 19.000 0.240 0.000 0.818 178 A HN 0.258 nan 8.150 nan 0.000 0.443 179 F N 0.934 120.553 119.950 -0.552 0.000 2.102 179 F HA -0.169 4.354 4.527 -0.008 0.000 0.298 179 F C 1.928 177.402 175.800 -0.544 0.000 1.105 179 F CA 1.463 58.884 58.000 -0.966 0.000 1.239 179 F CB -0.175 38.153 39.000 -1.119 0.000 0.991 179 F HN 0.138 nan 8.300 nan 0.000 0.474 180 I N 0.332 120.448 120.570 -0.757 0.000 2.226 180 I HA -0.265 3.900 4.170 -0.008 0.000 0.245 180 I C 2.351 178.191 176.117 -0.463 0.000 1.100 180 I CA 1.743 62.623 61.300 -0.701 0.000 1.374 180 I CB -1.935 35.684 38.000 -0.634 0.000 1.057 180 I HN 0.195 nan 8.210 nan 0.000 0.413 181 T N 1.404 115.763 114.554 -0.325 0.000 2.708 181 T HA -0.129 4.217 4.350 -0.008 0.000 0.266 181 T C 2.076 176.679 174.700 -0.162 0.000 1.037 181 T CA 1.662 63.647 62.100 -0.192 0.000 1.146 181 T CB -0.351 68.448 68.868 -0.115 0.000 0.865 181 T HN 0.452 nan 8.240 nan 0.000 0.435 182 A N 1.556 124.285 122.820 -0.152 0.000 1.908 182 A HA 0.047 4.362 4.320 -0.008 0.000 0.218 182 A C 2.631 180.186 177.584 -0.048 0.000 1.181 182 A CA 1.994 54.012 52.037 -0.032 0.000 0.627 182 A CB -1.145 17.906 19.000 0.085 0.000 0.818 182 A HN 0.526 nan 8.150 nan 0.000 0.445 183 A N -0.320 122.340 122.820 -0.266 0.000 2.019 183 A HA -0.150 4.165 4.320 -0.008 0.000 0.219 183 A C 1.992 179.562 177.584 -0.025 0.000 1.164 183 A CA 1.714 53.663 52.037 -0.148 0.000 0.644 183 A CB -0.424 18.360 19.000 -0.360 0.000 0.805 183 A HN 0.588 nan 8.150 nan 0.000 0.449 184 K N 0.063 120.398 120.400 -0.107 0.000 2.362 184 K HA -0.011 4.304 4.320 -0.008 0.000 0.200 184 K C 1.712 178.235 176.600 -0.129 0.000 1.046 184 K CA 1.088 57.315 56.287 -0.099 0.000 0.952 184 K CB -0.067 32.366 32.500 -0.112 0.000 0.753 184 K HN 0.378 nan 8.250 nan 0.000 0.466 185 S N 0.209 115.795 115.700 -0.189 0.000 2.522 185 S HA 0.035 4.500 4.470 -0.008 0.000 0.227 185 S C -0.096 174.008 174.600 -0.828 0.000 0.986 185 S CA 0.596 58.500 58.200 -0.492 0.000 0.929 185 S CB 0.075 62.912 63.200 -0.606 0.000 0.769 185 S HN 0.153 nan 8.310 nan 0.000 0.529 186 F N 0.375 120.292 119.950 -0.055 0.000 2.769 186 F HA 0.369 4.891 4.527 -0.008 0.000 0.358 186 F C -2.289 173.504 175.800 -0.013 0.000 1.285 186 F CA -2.111 55.862 58.000 -0.046 0.000 1.199 186 F CB 1.125 40.068 39.000 -0.095 0.000 1.558 186 F HN -0.096 nan 8.300 nan 0.000 0.583 187 P HA -0.190 nan 4.420 nan 0.000 0.218 187 P C 1.675 179.016 177.300 0.068 0.000 1.148 187 P CA 1.604 64.730 63.100 0.042 0.000 0.822 187 P CB 0.174 31.877 31.700 0.005 0.000 0.784 188 S N -1.879 113.869 115.700 0.080 0.000 2.489 188 S HA -0.053 4.412 4.470 -0.008 0.000 0.228 188 S C 0.618 175.301 174.600 0.139 0.000 0.995 188 S CA -0.314 57.941 58.200 0.091 0.000 0.934 188 S CB -1.282 61.968 63.200 0.083 0.000 0.771 188 S HN 0.021 nan 8.310 nan 0.000 0.522 189 F N 3.756 123.679 119.950 -0.045 0.000 2.533 189 F HA 0.468 4.990 4.527 -0.008 0.000 0.378 189 F C 1.382 177.190 175.800 0.013 0.000 1.070 189 F CA 0.245 58.233 58.000 -0.019 0.000 1.172 189 F CB -0.281 38.656 39.000 -0.104 0.000 1.085 189 F HN 0.355 nan 8.300 nan 0.000 0.552 190 G N 4.391 112.934 108.800 -0.428 0.000 2.168 190 G HA2 -0.347 3.608 3.960 -0.008 0.000 0.263 190 G HA3 -0.347 3.608 3.960 -0.008 0.000 0.263 190 G C 0.609 175.411 174.900 -0.164 0.000 0.977 190 G CA 0.424 45.268 45.100 -0.426 0.000 0.659 190 G HN 0.663 nan 8.290 nan 0.000 0.533 191 N N -0.117 118.557 118.700 -0.043 0.000 2.194 191 N HA 0.142 4.877 4.740 -0.008 0.000 0.231 191 N C -0.256 175.281 175.510 0.046 0.000 1.247 191 N CA 0.384 53.433 53.050 -0.002 0.000 0.884 191 N CB 0.977 39.467 38.487 0.005 0.000 1.146 191 N HN 0.295 nan 8.380 nan 0.000 0.516 192 T N 0.440 115.043 114.554 0.082 0.000 2.758 192 T HA 0.648 4.993 4.350 -0.008 0.000 0.285 192 T C 0.565 175.292 174.700 0.046 0.000 0.981 192 T CA -0.177 61.978 62.100 0.092 0.000 0.965 192 T CB 1.798 70.766 68.868 0.167 0.000 0.927 192 T HN 0.406 nan 8.240 nan 0.000 0.448 193 G N 4.107 112.927 108.800 0.033 0.000 2.660 193 G HA2 -0.065 3.891 3.960 -0.008 0.000 0.247 193 G HA3 -0.065 3.891 3.960 -0.008 0.000 0.247 193 G C -0.689 174.219 174.900 0.014 0.000 1.328 193 G CA -0.379 44.735 45.100 0.022 0.000 0.884 193 G HN 0.900 nan 8.290 nan 0.000 0.531 194 D N -0.762 119.646 120.400 0.013 0.000 2.393 194 D HA 0.420 5.055 4.640 -0.008 0.000 0.246 194 D C 1.823 178.123 176.300 -0.000 0.000 1.275 194 D CA -0.180 53.825 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 0.758 nan 8.370 nan 0.000 0.505 195 L N 0.364 121.585 121.223 -0.003 0.000 2.013 195 L HA -0.133 4.202 4.340 -0.008 0.000 0.212 195 L C 2.278 179.135 176.870 -0.022 0.000 1.073 195 L CA 2.595 57.427 54.840 -0.014 0.000 0.753 195 L CB -1.302 40.754 42.059 -0.004 0.000 0.890 195 L HN 0.606 nan 8.230 nan 0.000 0.432 196 A N -1.001 121.818 122.820 -0.002 0.000 1.908 196 A HA -0.290 4.025 4.320 -0.008 0.000 0.218 196 A C 2.420 180.010 177.584 0.010 0.000 1.181 196 A CA 2.241 54.282 52.037 0.008 0.000 0.627 196 A CB -0.683 18.332 19.000 0.024 0.000 0.818 196 A HN 0.603 nan 8.150 nan 0.000 0.445 197 M N -0.912 118.698 119.600 0.016 0.000 2.132 197 M HA -0.134 4.341 4.480 -0.008 0.000 0.263 197 M C 2.248 178.555 176.300 0.011 0.000 1.065 197 M CA 1.520 56.840 55.300 0.033 0.000 1.122 197 M CB -0.125 32.496 32.600 0.034 0.000 1.365 197 M HN 0.386 nan 8.290 nan 0.000 0.411 198 R N 0.222 120.704 120.500 -0.029 0.000 2.081 198 R HA -0.123 4.212 4.340 -0.008 0.000 0.235 198 R C 2.148 178.351 176.300 -0.160 0.000 1.131 198 R CA 1.696 57.748 56.100 -0.080 0.000 0.960 198 R CB -0.289 29.959 30.300 -0.087 0.000 0.856 198 R HN 0.420 nan 8.270 nan 0.000 0.436 199 K N 0.598 120.876 120.400 -0.203 0.000 2.097 199 K HA -0.130 4.186 4.320 -0.008 0.000 0.205 199 K C 2.073 178.523 176.600 -0.250 0.000 1.050 199 K CA 0.989 57.014 56.287 -0.436 0.000 0.938 199 K CB -0.025 32.230 32.500 -0.409 0.000 0.718 199 K HN 0.063 nan 8.250 nan 0.000 0.442 200 K N 1.689 122.076 120.400 -0.022 0.000 2.057 200 K HA -0.237 4.078 4.320 -0.008 0.000 0.207 200 K C 2.096 178.858 176.600 0.269 0.000 1.049 200 K CA 1.692 58.078 56.287 0.166 0.000 0.931 200 K CB 0.055 32.667 32.500 0.187 0.000 0.714 200 K HN 0.119 nan 8.250 nan 0.000 0.440 201 E N 0.329 120.636 120.200 0.179 0.000 2.058 201 E HA -0.207 4.138 4.350 -0.008 0.000 0.194 201 E C 1.888 178.598 176.600 0.182 0.000 0.997 201 E CA 1.413 57.970 56.400 0.262 0.000 0.801 201 E CB 0.030 29.841 29.700 0.185 0.000 0.746 201 E HN 0.223 nan 8.360 nan 0.000 0.450 202 I N 1.303 121.875 120.570 0.003 0.000 2.226 202 I HA -0.206 3.959 4.170 -0.008 0.000 0.245 202 I C 2.546 178.909 176.117 0.411 0.000 1.100 202 I CA 1.387 62.742 61.300 0.091 0.000 1.374 202 I CB -1.729 36.239 38.000 -0.053 0.000 1.057 202 I HN 0.218 nan 8.210 nan 0.000 0.413 203 A N 0.852 123.918 122.820 0.410 0.000 1.902 203 A HA -0.120 4.195 4.320 -0.008 0.000 0.217 203 A C 2.569 180.626 177.584 0.788 0.000 1.181 203 A CA 2.065 54.510 52.037 0.681 0.000 0.623 203 A CB -0.790 18.569 19.000 0.598 0.000 0.818 203 A HN 0.411 nan 8.150 nan 0.000 0.443 204 A N -1.235 122.003 122.820 0.697 0.000 1.898 204 A HA -0.005 4.310 4.320 -0.008 0.000 0.216 204 A C 2.061 179.898 177.584 0.423 0.000 1.181 204 A CA 1.537 53.935 52.037 0.602 0.000 0.620 204 A CB -0.708 18.667 19.000 0.625 0.000 0.819 204 A HN 0.710 nan 8.150 nan 0.000 0.442 205 F N -0.428 119.422 119.950 -0.168 0.000 2.102 205 F HA -0.141 4.383 4.527 -0.007 0.000 0.298 205 F C 1.830 177.471 175.800 -0.265 0.000 1.105 205 F CA 1.728 59.277 58.000 -0.753 0.000 1.239 205 F CB -0.333 38.113 39.000 -0.925 0.000 0.991 205 F HN 0.193 nan 8.300 nan 0.000 0.474 206 F N 0.775 120.806 119.950 0.134 0.000 2.234 206 F HA 0.051 4.573 4.527 -0.009 0.000 0.299 206 F C 2.645 178.634 175.800 0.316 0.000 1.087 206 F CA 1.215 59.257 58.000 0.071 0.000 1.340 206 F CB -1.359 37.547 39.000 -0.156 0.000 1.031 206 F HN 0.066 nan 8.300 nan 0.000 0.500 207 G N -0.590 108.621 108.800 0.684 0.000 2.459 207 G HA2 -0.224 3.731 3.960 -0.008 0.000 0.217 207 G HA3 -0.224 3.731 3.960 -0.008 0.000 0.217 207 G C 1.633 176.774 174.900 0.401 0.000 1.183 207 G CA 0.627 46.107 45.100 0.633 0.000 0.776 207 G HN 0.221 nan 8.290 nan 0.000 0.552 208 Q N 0.221 120.199 119.800 0.297 0.000 2.083 208 Q HA -0.091 4.244 4.340 -0.008 0.000 0.198 208 Q C 2.990 178.977 176.000 -0.021 0.000 0.969 208 Q CA 1.932 57.828 55.803 0.156 0.000 0.838 208 Q CB -0.971 27.865 28.738 0.163 0.000 0.900 208 Q HN 0.680 nan 8.270 nan 0.000 0.436 209 T N -1.639 112.775 114.554 -0.233 0.000 2.867 209 T HA -0.018 4.327 4.350 -0.008 0.000 0.268 209 T C 2.163 176.645 174.700 -0.362 0.000 1.057 209 T CA 1.369 63.235 62.100 -0.390 0.000 1.136 209 T CB -0.173 68.306 68.868 -0.648 0.000 0.874 209 T HN 0.006 nan 8.240 nan 0.000 0.466 210 S N 0.892 116.477 115.700 -0.193 0.000 2.368 210 S HA -0.106 4.359 4.470 -0.008 0.000 0.225 210 S C 1.828 176.068 174.600 -0.600 0.000 1.030 210 S CA 1.401 59.336 58.200 -0.442 0.000 0.999 210 S CB -0.543 62.169 63.200 -0.813 0.000 0.844 210 S HN 0.843 nan 8.310 nan 0.000 0.459 211 H N 1.759 120.590 119.070 -0.399 0.000 2.321 211 H HA 0.001 4.552 4.556 -0.009 0.000 0.300 211 H C 1.976 177.299 175.328 -0.008 0.000 1.087 211 H CA 1.714 57.770 56.048 0.013 0.000 1.319 211 H CB -0.096 29.777 29.762 0.187 0.000 1.379 211 H HN 0.173 nan 8.280 nan 0.000 0.501 212 E N -0.407 119.692 120.200 -0.167 0.000 2.267 212 E HA -0.106 4.239 4.350 -0.008 0.000 0.197 212 E C 1.551 178.013 176.600 -0.230 0.000 0.998 212 E CA 1.622 57.892 56.400 -0.216 0.000 0.830 212 E CB -0.220 29.369 29.700 -0.185 0.000 0.751 212 E HN 0.760 nan 8.360 nan 0.000 0.491 213 T N -2.758 111.660 114.554 -0.227 0.000 3.132 213 T HA 0.123 4.469 4.350 -0.008 0.000 0.274 213 T C 0.709 175.497 174.700 0.146 0.000 1.011 213 T CA -0.278 61.770 62.100 -0.087 0.000 0.899 213 T CB 0.302 68.972 68.868 -0.331 0.000 1.089 213 T HN -0.166 nan 8.240 nan 0.000 0.543 214 T N 0.945 115.564 114.554 0.107 0.000 2.918 214 T HA 0.478 4.823 4.350 -0.008 0.000 0.302 214 T C 1.250 176.229 174.700 0.466 0.000 1.045 214 T CA 0.258 62.549 62.100 0.319 0.000 1.114 214 T CB 0.540 69.655 68.868 0.411 0.000 0.965 214 T HN 0.418 nan 8.240 nan 0.000 0.540 215 G N 2.627 111.749 108.800 0.537 0.000 3.393 215 G HA2 0.446 4.402 3.960 -0.008 0.000 0.255 215 G HA3 0.446 4.402 3.960 -0.008 0.000 0.255 215 G C 0.602 175.702 174.900 0.335 0.000 1.097 215 G CA -0.013 45.378 45.100 0.486 0.000 0.780 215 G HN 0.940 nan 8.290 nan 0.000 0.540 216 G N -0.040 108.968 108.800 0.347 0.000 2.507 216 G HA2 0.508 4.463 3.960 -0.008 0.000 0.271 216 G HA3 0.508 4.463 3.960 -0.008 0.000 0.271 216 G C -0.556 174.493 174.900 0.248 0.000 1.189 216 G CA -0.711 44.454 45.100 0.109 0.000 0.859 216 G HN 0.532 nan 8.290 nan 0.000 0.542 217 W N -1.334 119.865 121.300 -0.168 0.000 3.025 217 W HA 0.564 5.222 4.660 -0.003 0.000 0.343 217 W C 0.877 177.340 176.519 -0.093 0.000 1.246 217 W CA -0.338 56.944 57.345 -0.105 0.000 1.178 217 W CB 0.498 29.883 29.460 -0.124 0.000 1.463 217 W HN 0.444 nan 8.180 nan 0.000 0.578 218 S N 0.851 116.572 115.700 0.036 0.000 2.374 218 S HA -0.121 4.344 4.470 -0.008 0.000 0.227 218 S C 1.495 175.964 174.600 -0.219 0.000 1.037 218 S CA 2.059 60.220 58.200 -0.066 0.000 1.024 218 S CB -0.791 62.433 63.200 0.040 0.000 0.861 218 S HN 0.815 nan 8.310 nan 0.000 0.456 219 G N 0.590 109.236 108.800 -0.258 0.000 3.314 219 G HA2 0.510 4.465 3.960 -0.008 0.000 0.238 219 G HA3 0.510 4.465 3.960 -0.008 0.000 0.238 219 G C 0.160 174.617 174.900 -0.739 0.000 1.184 219 G CA 0.149 45.085 45.100 -0.273 0.000 0.806 219 G HN 0.600 nan 8.290 nan 0.000 0.536 220 A N 1.031 122.923 122.820 -1.547 0.000 2.462 220 A HA 0.551 4.866 4.320 -0.008 0.000 0.243 220 A C -2.090 175.138 177.584 -0.593 0.000 1.076 220 A CA -0.956 50.004 52.037 -1.796 0.000 0.773 220 A CB 0.245 17.999 19.000 -2.078 0.000 1.010 220 A HN 0.164 nan 8.150 nan 0.000 0.493 221 P HA 0.088 nan 4.420 nan 0.000 0.262 221 P C -0.268 177.132 177.300 0.167 0.000 1.182 221 P CA 0.657 63.776 63.100 0.032 0.000 0.761 221 P CB 0.279 32.056 31.700 0.128 0.000 0.795 222 D N 0.964 121.426 120.400 0.103 0.000 2.978 222 D HA -0.165 4.471 4.640 -0.008 0.000 0.205 222 D C 0.658 176.999 176.300 0.068 0.000 1.093 222 D CA 2.142 56.208 54.000 0.110 0.000 1.006 222 D CB -1.644 39.280 40.800 0.206 0.000 1.116 222 D HN 0.851 nan 8.370 nan 0.000 0.419 223 G N -0.610 108.205 108.800 0.025 0.000 2.697 223 G HA2 0.244 4.199 3.960 -0.008 0.000 0.686 223 G HA3 0.244 4.199 3.960 -0.008 0.000 0.686 223 G C 0.849 175.759 174.900 0.016 0.000 1.179 223 G CA 0.295 45.371 45.100 -0.041 0.000 0.765 223 G HN 0.782 nan 8.290 nan 0.000 0.649 224 A N 1.097 123.850 122.820 -0.111 0.000 1.978 224 A HA -0.096 4.219 4.320 -0.008 0.000 0.220 224 A C 2.092 179.615 177.584 -0.102 0.000 1.170 224 A CA 2.348 54.329 52.037 -0.093 0.000 0.636 224 A CB -0.446 18.469 19.000 -0.142 0.000 0.810 224 A HN 1.947 nan 8.150 nan 0.000 0.448 225 N N -0.022 118.493 118.700 -0.309 0.000 2.434 225 N HA -0.046 4.689 4.740 -0.008 0.000 0.196 225 N C 0.712 176.174 175.510 -0.081 0.000 1.183 225 N CA 1.353 53.977 53.050 -0.711 0.000 0.849 225 N CB -0.895 37.188 38.487 -0.672 0.000 0.992 225 N HN 0.443 nan 8.380 nan 0.000 0.460 226 T N -6.355 108.308 114.554 0.182 0.000 3.085 226 T HA 0.191 4.536 4.350 -0.008 0.000 0.264 226 T C 0.023 174.854 174.700 0.218 0.000 1.019 226 T CA -0.547 61.681 62.100 0.212 0.000 0.910 226 T CB -0.632 68.293 68.868 0.095 0.000 1.059 226 T HN 0.210 nan 8.240 nan 0.000 0.542 227 W N 2.340 123.895 121.300 0.425 0.000 3.015 227 W HA 0.638 5.297 4.660 -0.002 0.000 0.429 227 W C 1.189 177.956 176.519 0.414 0.000 0.976 227 W CA -1.234 56.336 57.345 0.375 0.000 2.086 227 W CB 0.068 29.670 29.460 0.237 0.000 1.125 227 W HN 0.358 nan 8.180 nan 0.000 0.721 228 G N -0.790 108.331 108.800 0.536 0.000 2.554 228 G HA2 0.062 4.018 3.960 -0.008 0.000 0.238 228 G HA3 0.062 4.018 3.960 -0.008 0.000 0.238 228 G C -0.412 174.697 174.900 0.349 0.000 1.259 228 G CA 0.163 45.406 45.100 0.239 0.000 0.843 228 G HN 0.389 nan 8.290 nan 0.000 0.582 229 Y N -1.386 118.916 120.300 0.002 0.000 4.032 229 Y HA -0.223 4.322 4.550 -0.007 0.000 0.230 229 Y C 2.047 178.074 175.900 0.211 0.000 1.202 229 Y CA 0.138 58.244 58.100 0.010 0.000 1.878 229 Y CB -1.870 36.514 38.460 -0.127 0.000 1.586 229 Y HN 0.599 nan 8.280 nan 0.000 0.673 230 c N -0.585 118.191 118.600 0.294 0.000 2.495 230 c HA 0.124 4.689 4.570 -0.008 0.000 0.275 230 c C 0.895 174.969 174.090 -0.026 0.000 1.392 230 c CA 0.567 57.001 56.329 0.175 0.000 1.766 230 c CB -0.671 41.971 42.510 0.219 0.000 1.933 230 c HN 0.355 nan 8.230 nan 0.000 0.519 231 Y N 0.172 120.622 120.300 0.251 0.000 2.485 231 Y HA 0.373 4.918 4.550 -0.008 0.000 0.345 231 Y C 0.939 176.965 175.900 0.211 0.000 0.998 231 Y CA -0.666 57.544 58.100 0.184 0.000 1.059 231 Y CB 1.111 39.610 38.460 0.064 0.000 1.234 231 Y HN 0.093 nan 8.280 nan 0.000 0.461 232 K N 0.027 120.587 120.400 0.267 0.000 2.373 232 K HA 0.278 4.593 4.320 -0.008 0.000 0.200 232 K C -0.556 176.085 176.600 0.069 0.000 1.054 232 K CA 0.142 56.530 56.287 0.168 0.000 1.065 232 K CB 0.796 33.059 32.500 -0.395 0.000 0.886 232 K HN 0.756 nan 8.250 nan 0.000 0.546 233 E N 0.431 120.676 120.200 0.075 0.000 2.437 233 E HA 0.184 4.529 4.350 -0.008 0.000 0.280 233 E C -1.526 175.053 176.600 -0.036 0.000 1.044 233 E CA -1.062 55.367 56.400 0.047 0.000 0.826 233 E CB 0.911 30.658 29.700 0.080 0.000 1.358 233 E HN 0.101 nan 8.360 nan 0.000 0.459 234 E N 0.754 120.911 120.200 -0.072 0.000 2.452 234 E HA 0.001 4.346 4.350 -0.008 0.000 0.261 234 E C 0.599 177.003 176.600 -0.326 0.000 0.987 234 E CA 0.151 56.426 56.400 -0.209 0.000 0.926 234 E CB 0.558 30.159 29.700 -0.164 0.000 0.934 234 E HN 0.501 nan 8.360 nan 0.000 0.452 235 I N 2.159 122.517 120.570 -0.354 0.000 2.202 235 I HA -0.168 3.997 4.170 -0.008 0.000 0.242 235 I C 1.077 177.002 176.117 -0.320 0.000 1.091 235 I CA 0.620 61.723 61.300 -0.329 0.000 1.368 235 I CB -0.107 37.692 38.000 -0.336 0.000 1.058 235 I HN 0.532 nan 8.210 nan 0.000 0.410 236 D N 1.901 122.133 120.400 -0.280 0.000 2.352 236 D HA 0.053 4.688 4.640 -0.008 0.000 0.245 236 D C 0.276 176.373 176.300 -0.339 0.000 1.224 236 D CA 0.291 54.147 54.000 -0.240 0.000 0.879 236 D CB 0.636 41.354 40.800 -0.136 0.000 1.057 236 D HN 0.138 nan 8.370 nan 0.000 0.491 237 K N 1.376 121.504 120.400 -0.454 0.000 2.440 237 K HA 0.046 4.361 4.320 -0.008 0.000 0.206 237 K C 1.533 177.940 176.600 -0.321 0.000 1.025 237 K CA -0.055 55.821 56.287 -0.686 0.000 1.135 237 K CB 0.482 32.374 32.500 -1.014 0.000 0.856 237 K HN 0.296 nan 8.250 nan 0.000 0.502 238 S N 0.005 115.626 115.700 -0.132 0.000 2.461 238 S HA -0.055 4.410 4.470 -0.008 0.000 0.228 238 S C 0.669 175.379 174.600 0.184 0.000 1.005 238 S CA 0.370 58.569 58.200 -0.001 0.000 0.942 238 S CB 0.077 63.264 63.200 -0.023 0.000 0.776 238 S HN 0.156 nan 8.310 nan 0.000 0.514 239 D N 2.530 123.049 120.400 0.198 0.000 2.280 239 D HA 0.275 4.910 4.640 -0.008 0.000 0.236 239 D C -1.891 174.631 176.300 0.369 0.000 1.082 239 D CA -2.089 52.012 54.000 0.168 0.000 0.834 239 D CB 2.146 42.896 40.800 -0.084 0.000 1.100 239 D HN 0.053 nan 8.370 nan 0.000 0.486 240 P HA -0.073 nan 4.420 nan 0.000 0.230 240 P C -0.463 176.842 177.300 0.009 0.000 1.158 240 P CA 0.488 63.573 63.100 -0.026 0.000 0.769 240 P CB 0.034 31.494 31.700 -0.401 0.000 0.807 241 H N -2.002 116.851 119.070 -0.362 0.000 2.672 241 H HA -0.148 4.402 4.556 -0.009 0.000 0.325 241 H C 0.063 175.125 175.328 -0.443 0.000 1.158 241 H CA 0.301 55.740 56.048 -1.016 0.000 1.134 241 H CB -2.495 26.516 29.762 -1.250 0.000 1.553 241 H HN 0.291 nan 8.280 nan 0.000 0.419 242 c N 1.791 120.422 118.600 0.051 0.000 2.301 242 c HA 0.358 4.924 4.570 -0.008 0.000 0.323 242 c C 0.090 174.446 174.090 0.443 0.000 1.265 242 c CA -0.844 55.651 56.329 0.277 0.000 1.503 242 c CB 0.392 42.997 42.510 0.157 0.000 2.195 242 c HN 0.647 nan 8.230 nan 0.000 0.477 243 D N 3.303 124.019 120.400 0.526 0.000 2.468 243 D HA 0.144 4.779 4.640 -0.008 0.000 0.218 243 D C 1.293 177.740 176.300 0.245 0.000 1.155 243 D CA 0.193 54.425 54.000 0.387 0.000 0.924 243 D CB 1.096 42.140 40.800 0.406 0.000 1.029 243 D HN 0.767 nan 8.370 nan 0.000 0.515 244 S N 2.879 118.685 115.700 0.176 0.000 2.555 244 S HA -0.066 4.399 4.470 -0.008 0.000 0.230 244 S C 1.218 175.871 174.600 0.089 0.000 0.978 244 S CA 0.107 58.379 58.200 0.118 0.000 0.934 244 S CB -0.010 63.243 63.200 0.088 0.000 0.766 244 S HN 0.304 nan 8.310 nan 0.000 0.533 245 N N 2.392 121.146 118.700 0.090 0.000 2.446 245 N HA 0.065 4.800 4.740 -0.008 0.000 0.179 245 N C 0.146 175.687 175.510 0.050 0.000 1.054 245 N CA 0.213 53.296 53.050 0.055 0.000 0.905 245 N CB -0.499 38.011 38.487 0.038 0.000 0.973 245 N HN 0.487 nan 8.380 nan 0.000 0.448 246 N N 1.464 120.219 118.700 0.090 0.000 2.420 246 N HA -0.022 4.713 4.740 -0.008 0.000 0.262 246 N C 0.545 176.089 175.510 0.057 0.000 1.144 246 N CA -0.132 52.973 53.050 0.093 0.000 0.952 246 N CB 0.831 39.444 38.487 0.209 0.000 1.081 246 N HN -0.090 nan 8.380 nan 0.000 0.480 247 L N 3.577 124.795 121.223 -0.009 0.000 2.249 247 L HA 0.083 4.418 4.340 -0.008 0.000 0.207 247 L C 2.128 178.911 176.870 -0.144 0.000 1.090 247 L CA 1.031 55.838 54.840 -0.054 0.000 0.802 247 L CB -0.898 41.124 42.059 -0.061 0.000 0.947 247 L HN 0.603 nan 8.230 nan 0.000 0.453 248 E N -0.715 119.327 120.200 -0.263 0.000 2.152 248 E HA -0.182 4.163 4.350 -0.008 0.000 0.192 248 E C 0.005 176.100 176.600 -0.841 0.000 0.983 248 E CA 0.930 56.940 56.400 -0.649 0.000 0.818 248 E CB -0.040 29.148 29.700 -0.853 0.000 0.758 248 E HN 0.396 nan 8.360 nan 0.000 0.467 249 W N 2.226 123.551 121.300 0.040 0.000 2.148 249 W HA 0.369 5.024 4.660 -0.008 0.000 0.288 249 W C -2.203 174.321 176.519 0.007 0.000 0.920 249 W CA -2.379 54.981 57.345 0.025 0.000 1.904 249 W CB 0.943 30.428 29.460 0.041 0.000 2.083 249 W HN -0.117 nan 8.180 nan 0.000 0.398 250 P HA 0.027 nan 4.420 nan 0.000 0.271 250 P C 0.259 177.626 177.300 0.113 0.000 1.216 250 P CA 0.050 63.214 63.100 0.107 0.000 0.776 250 P CB 1.072 32.811 31.700 0.064 0.000 0.881 251 c N 2.518 121.183 118.600 0.108 0.000 2.662 251 c HA 0.396 4.961 4.570 -0.008 0.000 0.420 251 c C 1.274 175.450 174.090 0.143 0.000 1.314 251 c CA 0.038 56.461 56.329 0.157 0.000 1.963 251 c CB -0.383 42.226 42.510 0.164 0.000 2.686 251 c HN 0.602 nan 8.230 nan 0.000 0.609 252 A N 5.319 128.255 122.820 0.194 0.000 2.320 252 A HA 0.578 4.893 4.320 -0.008 0.000 0.287 252 A C -2.299 175.277 177.584 -0.012 0.000 1.181 252 A CA -1.054 51.030 52.037 0.077 0.000 0.831 252 A CB -0.119 18.924 19.000 0.071 0.000 1.102 252 A HN 0.734 nan 8.150 nan 0.000 0.513 253 P HA 0.265 nan 4.420 nan 0.000 0.264 253 P C 1.081 178.320 177.300 -0.102 0.000 1.193 253 P CA 1.755 64.818 63.100 -0.062 0.000 0.763 253 P CB 0.703 32.384 31.700 -0.032 0.000 0.810 254 G N 1.457 110.156 108.800 -0.169 0.000 2.179 254 G HA2 -0.210 3.745 3.960 -0.008 0.000 0.260 254 G HA3 -0.210 3.745 3.960 -0.008 0.000 0.260 254 G C 0.123 174.886 174.900 -0.229 0.000 0.977 254 G CA -0.104 44.898 45.100 -0.164 0.000 0.641 254 G HN 0.500 nan 8.290 nan 0.000 0.533 255 K N -0.165 120.022 120.400 -0.354 0.000 2.110 255 K HA 0.719 5.034 4.320 -0.008 0.000 0.263 255 K C -0.663 175.430 176.600 -0.845 0.000 0.975 255 K CA -0.593 55.419 56.287 -0.458 0.000 0.895 255 K CB 1.114 33.325 32.500 -0.481 0.000 1.060 255 K HN 0.111 nan 8.250 nan 0.000 0.448 256 F N 0.989 120.483 119.950 -0.759 0.000 2.482 256 F HA 0.252 4.774 4.527 -0.009 0.000 0.331 256 F C 0.198 175.270 175.800 -1.212 0.000 1.115 256 F CA -0.735 56.825 58.000 -0.734 0.000 0.955 256 F CB 1.133 39.925 39.000 -0.347 0.000 1.136 256 F HN 0.402 nan 8.300 nan 0.000 0.452 257 Y N 2.698 122.705 120.300 -0.490 0.000 2.801 257 Y HA 0.175 4.720 4.550 -0.009 0.000 0.318 257 Y C -0.071 175.433 175.900 -0.661 0.000 1.073 257 Y CA -1.418 56.224 58.100 -0.763 0.000 1.360 257 Y CB -1.139 36.946 38.460 -0.625 0.000 1.220 257 Y HN 0.423 nan 8.280 nan 0.000 0.536 258 Y N -1.324 118.732 120.300 -0.407 0.000 2.335 258 Y HA 0.554 5.100 4.550 -0.006 0.000 0.348 258 Y C 1.090 176.796 175.900 -0.323 0.000 1.280 258 Y CA -1.828 55.868 58.100 -0.673 0.000 1.504 258 Y CB 0.039 38.283 38.460 -0.360 0.000 1.366 258 Y HN 0.207 nan 8.280 nan 0.000 0.621 259 G N 1.695 110.467 108.800 -0.046 0.000 2.340 259 G HA2 0.403 4.358 3.960 -0.008 0.000 0.245 259 G HA3 0.403 4.358 3.960 -0.008 0.000 0.245 259 G C -0.467 174.504 174.900 0.119 0.000 1.294 259 G CA -0.834 44.275 45.100 0.015 0.000 0.896 259 G HN 0.691 nan 8.290 nan 0.000 0.522 260 R N 1.177 121.728 120.500 0.085 0.000 2.725 260 R HA 0.677 5.013 4.340 -0.008 0.000 0.277 260 R C 0.270 176.597 176.300 0.045 0.000 0.987 260 R CA 0.017 56.171 56.100 0.089 0.000 0.901 260 R CB 2.174 32.550 30.300 0.126 0.000 1.207 260 R HN 1.289 nan 8.270 nan 0.000 0.463 261 G N 2.188 111.043 108.800 0.093 0.000 2.796 261 G HA2 -0.190 3.765 3.960 -0.008 0.000 0.571 261 G HA3 -0.190 3.765 3.960 -0.008 0.000 0.571 261 G C -2.202 172.693 174.900 -0.010 0.000 1.370 261 G CA -0.926 44.256 45.100 0.136 0.000 0.856 261 G HN 0.432 nan 8.290 nan 0.000 0.538 262 P HA 0.010 nan 4.420 nan 0.000 0.220 262 P C 1.699 178.782 177.300 -0.362 0.000 1.148 262 P CA 1.713 64.535 63.100 -0.462 0.000 0.803 262 P CB 0.075 31.501 31.700 -0.457 0.000 0.782 263 M N -2.040 117.423 119.600 -0.229 0.000 2.428 263 M HA 0.263 4.739 4.480 -0.008 0.000 0.239 263 M C 0.112 176.262 176.300 -0.250 0.000 1.121 263 M CA 0.016 55.149 55.300 -0.278 0.000 1.019 263 M CB -0.516 31.901 32.600 -0.305 0.000 1.485 263 M HN -0.255 nan 8.290 nan 0.000 0.484 264 M N 0.796 120.298 119.600 -0.163 0.000 2.212 264 M HA -0.221 4.254 4.480 -0.008 0.000 0.193 264 M C -0.543 175.698 176.300 -0.099 0.000 0.493 264 M CA 0.286 55.523 55.300 -0.106 0.000 0.427 264 M CB -2.586 29.952 32.600 -0.104 0.000 1.120 264 M HN 0.277 nan 8.290 nan 0.000 0.929 265 L N 1.693 122.844 121.223 -0.120 0.000 2.601 265 L HA 0.165 4.500 4.340 -0.008 0.000 0.277 265 L C 0.787 177.635 176.870 -0.038 0.000 1.219 265 L CA 1.047 55.795 54.840 -0.153 0.000 0.915 265 L CB 0.525 42.368 42.059 -0.360 0.000 1.160 265 L HN 0.567 nan 8.230 nan 0.000 0.494 266 S N 2.785 118.538 115.700 0.088 0.000 2.595 266 S HA 0.834 5.299 4.470 -0.008 0.000 0.281 266 S C -1.560 173.199 174.600 0.266 0.000 1.117 266 S CA -0.681 57.613 58.200 0.156 0.000 0.873 266 S CB 0.723 63.876 63.200 -0.079 0.000 1.108 266 S HN 0.741 nan 8.310 nan 0.000 0.477 267 W N 1.299 122.639 121.300 0.068 0.000 3.078 267 W HA -0.163 4.491 4.660 -0.010 0.000 0.457 267 W C 0.933 177.198 176.519 -0.424 0.000 1.789 267 W CA 0.364 57.544 57.345 -0.276 0.000 0.459 267 W CB -0.945 27.946 29.460 -0.949 0.000 2.859 267 W HN 0.999 nan 8.180 nan 0.000 0.416 268 N N 1.384 119.838 118.700 -0.410 0.000 2.137 268 N HA -0.292 4.443 4.740 -0.008 0.000 0.190 268 N C 1.304 176.682 175.510 -0.219 0.000 1.017 268 N CA 2.653 55.294 53.050 -0.683 0.000 0.859 268 N CB -0.946 37.238 38.487 -0.505 0.000 1.002 268 N HN 0.762 nan 8.380 nan 0.000 0.428 269 Y N -0.622 119.729 120.300 0.084 0.000 2.616 269 Y HA 0.305 4.849 4.550 -0.009 0.000 0.296 269 Y C 1.376 177.228 175.900 -0.080 0.000 1.154 269 Y CA -0.018 58.119 58.100 0.062 0.000 1.325 269 Y CB -0.529 38.049 38.460 0.196 0.000 1.007 269 Y HN -0.059 nan 8.280 nan 0.000 0.542 270 N N -0.927 117.748 118.700 -0.042 0.000 2.545 270 N HA -0.041 4.694 4.740 -0.008 0.000 0.190 270 N C 1.200 176.544 175.510 -0.277 0.000 1.043 270 N CA 0.634 53.682 53.050 -0.003 0.000 0.879 270 N CB -0.614 37.966 38.487 0.155 0.000 1.210 270 N HN 0.351 nan 8.380 nan 0.000 0.437 271 Y N 1.960 122.060 120.300 -0.333 0.000 2.224 271 Y HA -0.074 4.471 4.550 -0.009 0.000 0.289 271 Y C 2.491 178.094 175.900 -0.495 0.000 1.146 271 Y CA 1.426 59.316 58.100 -0.350 0.000 1.182 271 Y CB -0.731 37.602 38.460 -0.211 0.000 0.983 271 Y HN 0.064 nan 8.280 nan 0.000 0.524 272 G N 0.758 109.248 108.800 -0.517 0.000 2.552 272 G HA2 -0.245 3.710 3.960 -0.008 0.000 0.216 272 G HA3 -0.245 3.710 3.960 -0.008 0.000 0.216 272 G C -0.483 173.577 174.900 -1.400 0.000 1.240 272 G CA 1.158 45.656 45.100 -1.004 0.000 0.796 272 G HN 0.267 nan 8.290 nan 0.000 0.568 273 P HA -0.099 nan 4.420 nan 0.000 0.218 273 P C 2.192 179.121 177.300 -0.618 0.000 1.148 273 P CA 1.192 63.864 63.100 -0.714 0.000 0.822 273 P CB -0.296 31.296 31.700 -0.180 0.000 0.784 274 C N 0.095 118.736 119.300 -1.097 0.000 2.432 274 C HA 0.020 4.475 4.460 -0.008 0.000 0.277 274 C C 3.083 177.600 174.990 -0.790 0.000 1.249 274 C CA 1.722 59.751 59.018 -1.648 0.000 1.725 274 C CB -1.897 24.840 27.740 -1.673 0.000 2.028 274 C HN 0.275 nan 8.230 nan 0.000 0.477 275 G N -0.082 108.413 108.800 -0.508 0.000 2.469 275 G HA2 -0.281 3.674 3.960 -0.008 0.000 0.219 275 G HA3 -0.281 3.674 3.960 -0.008 0.000 0.219 275 G C 1.867 176.667 174.900 -0.167 0.000 1.150 275 G CA 0.977 45.927 45.100 -0.251 0.000 0.763 275 G HN 0.707 nan 8.290 nan 0.000 0.561 276 R N 0.268 120.669 120.500 -0.166 0.000 2.073 276 R HA -0.101 4.234 4.340 -0.008 0.000 0.234 276 R C 1.955 178.248 176.300 -0.011 0.000 1.134 276 R CA 1.843 57.933 56.100 -0.017 0.000 0.952 276 R CB -0.295 30.061 30.300 0.094 0.000 0.850 276 R HN 0.208 nan 8.270 nan 0.000 0.433 277 D N 0.311 120.680 120.400 -0.051 0.000 2.183 277 D HA -0.082 4.553 4.640 -0.008 0.000 0.203 277 D C 1.740 178.047 176.300 0.012 0.000 0.969 277 D CA 0.898 54.927 54.000 0.049 0.000 0.842 277 D CB 0.084 41.029 40.800 0.242 0.000 0.957 277 D HN 0.307 nan 8.370 nan 0.000 0.484 278 L N -0.627 120.553 121.223 -0.070 0.000 2.567 278 L HA 0.203 4.538 4.340 -0.008 0.000 0.225 278 L C 1.177 178.025 176.870 -0.037 0.000 1.119 278 L CA 0.260 55.074 54.840 -0.043 0.000 0.871 278 L CB -0.031 41.996 42.059 -0.054 0.000 1.036 278 L HN 0.053 nan 8.230 nan 0.000 0.459 279 G N 1.404 110.185 108.800 -0.032 0.000 2.246 279 G HA2 -0.265 3.690 3.960 -0.008 0.000 0.273 279 G HA3 -0.265 3.690 3.960 -0.008 0.000 0.273 279 G C -0.205 174.688 174.900 -0.010 0.000 1.055 279 G CA 0.101 45.193 45.100 -0.014 0.000 0.851 279 G HN 0.255 nan 8.290 nan 0.000 0.500 280 L N -1.463 119.748 121.223 -0.021 0.000 2.354 280 L HA 0.547 4.882 4.340 -0.008 0.000 0.264 280 L C 0.370 177.240 176.870 0.001 0.000 1.008 280 L CA -1.081 53.755 54.840 -0.007 0.000 0.819 280 L CB 1.896 43.948 42.059 -0.011 0.000 1.339 280 L HN 0.092 nan 8.230 nan 0.000 0.420 281 E N 2.165 122.377 120.200 0.021 0.000 2.261 281 E HA 0.141 4.487 4.350 -0.008 0.000 0.308 281 E C 0.835 177.466 176.600 0.053 0.000 1.400 281 E CA -0.084 56.339 56.400 0.038 0.000 1.542 281 E CB 0.175 29.898 29.700 0.040 0.000 1.369 281 E HN 0.492 nan 8.360 nan 0.000 0.493 282 L N 0.653 121.907 121.223 0.052 0.000 2.291 282 L HA -0.132 4.203 4.340 -0.008 0.000 0.214 282 L C 1.889 178.873 176.870 0.189 0.000 1.120 282 L CA 0.358 55.274 54.840 0.127 0.000 0.799 282 L CB -0.124 41.998 42.059 0.105 0.000 0.925 282 L HN 0.431 nan 8.230 nan 0.000 0.446 283 L N -0.109 121.192 121.223 0.131 0.000 2.072 283 L HA -0.128 4.207 4.340 -0.008 0.000 0.205 283 L C 2.252 179.238 176.870 0.193 0.000 1.079 283 L CA 1.775 56.713 54.840 0.164 0.000 0.752 283 L CB -0.297 41.837 42.059 0.126 0.000 0.906 283 L HN -0.006 nan 8.230 nan 0.000 0.436 284 K N -0.715 119.754 120.400 0.114 0.000 2.243 284 K HA 0.102 4.417 4.320 -0.008 0.000 0.201 284 K C 0.513 177.129 176.600 0.026 0.000 1.051 284 K CA 0.444 56.775 56.287 0.073 0.000 0.970 284 K CB -0.137 32.397 32.500 0.057 0.000 0.755 284 K HN 0.135 nan 8.250 nan 0.000 0.465 285 N N -0.006 118.710 118.700 0.027 0.000 2.733 285 N HA 0.159 4.894 4.740 -0.008 0.000 0.271 285 N C -2.424 173.079 175.510 -0.012 0.000 1.720 285 N CA -1.764 51.280 53.050 -0.010 0.000 0.803 285 N CB 0.964 39.456 38.487 0.008 0.000 1.208 285 N HN -0.162 nan 8.380 nan 0.000 0.498 286 P HA -0.049 nan 4.420 nan 0.000 0.222 286 P C 0.335 177.611 177.300 -0.041 0.000 1.147 286 P CA 0.935 63.974 63.100 -0.102 0.000 0.790 286 P CB 0.491 31.823 31.700 -0.613 0.000 0.780 287 D N 0.346 120.687 120.400 -0.099 0.000 2.309 287 D HA -0.097 4.538 4.640 -0.008 0.000 0.212 287 D C 1.921 178.233 176.300 0.020 0.000 0.968 287 D CA 1.175 55.144 54.000 -0.052 0.000 0.882 287 D CB -0.271 40.497 40.800 -0.052 0.000 0.918 287 D HN 0.205 nan 8.370 nan 0.000 0.503 288 V N -0.575 119.365 119.914 0.043 0.000 2.720 288 V HA -0.083 4.032 4.120 -0.008 0.000 0.256 288 V C 2.300 178.456 176.094 0.104 0.000 1.082 288 V CA 1.529 63.871 62.300 0.070 0.000 1.101 288 V CB -0.889 30.971 31.823 0.061 0.000 0.693 288 V HN 0.098 nan 8.190 nan 0.000 0.479 289 A N 1.207 124.099 122.820 0.118 0.000 2.119 289 A HA 0.025 4.341 4.320 -0.008 0.000 0.217 289 A C 2.225 179.897 177.584 0.148 0.000 1.153 289 A CA 1.570 53.685 52.037 0.131 0.000 0.692 289 A CB -0.500 18.578 19.000 0.130 0.000 0.799 289 A HN 1.051 nan 8.150 nan 0.000 0.458 290 S N -1.405 114.354 115.700 0.099 0.000 2.730 290 S HA 0.139 4.604 4.470 -0.008 0.000 0.244 290 S C 1.141 175.729 174.600 -0.020 0.000 1.022 290 S CA 0.530 58.728 58.200 -0.003 0.000 1.014 290 S CB -0.185 62.964 63.200 -0.086 0.000 0.963 290 S HN 0.671 nan 8.310 nan 0.000 0.540 291 S N 0.424 116.213 115.700 0.149 0.000 2.497 291 S HA 0.226 4.692 4.470 -0.008 0.000 0.218 291 S C -0.024 174.769 174.600 0.322 0.000 1.023 291 S CA 0.073 58.383 58.200 0.184 0.000 0.913 291 S CB -0.176 63.082 63.200 0.098 0.000 0.800 291 S HN 0.506 nan 8.310 nan 0.000 0.505 292 D N 1.467 122.052 120.400 0.309 0.000 2.757 292 D HA 0.463 5.098 4.640 -0.008 0.000 0.249 292 D C -2.070 174.250 176.300 0.034 0.000 1.168 292 D CA -2.205 51.882 54.000 0.145 0.000 0.870 292 D CB 2.240 43.097 40.800 0.095 0.000 1.411 292 D HN -0.142 nan 8.370 nan 0.000 0.525 293 P HA -0.115 nan 4.420 nan 0.000 0.219 293 P C 1.402 178.762 177.300 0.100 0.000 1.150 293 P CA 0.425 63.239 63.100 -0.477 0.000 0.814 293 P CB 0.334 31.635 31.700 -0.666 0.000 0.787 294 V N 0.712 120.695 119.914 0.115 0.000 2.295 294 V HA -0.214 3.901 4.120 -0.008 0.000 0.246 294 V C 2.642 178.868 176.094 0.219 0.000 1.049 294 V CA 1.544 63.961 62.300 0.195 0.000 1.024 294 V CB -1.089 30.791 31.823 0.094 0.000 0.648 294 V HN -0.028 nan 8.190 nan 0.000 0.447 295 I N 0.799 121.464 120.570 0.158 0.000 2.163 295 I HA -0.243 3.922 4.170 -0.008 0.000 0.243 295 I C 2.732 178.969 176.117 0.199 0.000 1.085 295 I CA 1.957 63.351 61.300 0.156 0.000 1.347 295 I CB -1.819 36.252 38.000 0.118 0.000 1.044 295 I HN 0.302 nan 8.210 nan 0.000 0.408 296 A N 0.471 123.430 122.820 0.231 0.000 1.892 296 A HA -0.238 4.077 4.320 -0.008 0.000 0.218 296 A C 2.328 180.065 177.584 0.255 0.000 1.188 296 A CA 1.696 53.887 52.037 0.256 0.000 0.631 296 A CB -1.224 18.014 19.000 0.395 0.000 0.822 296 A HN 0.346 nan 8.150 nan 0.000 0.447 297 F N -0.043 120.117 119.950 0.351 0.000 2.186 297 F HA -0.135 4.388 4.527 -0.007 0.000 0.299 297 F C 2.418 178.352 175.800 0.223 0.000 1.090 297 F CA 1.645 59.851 58.000 0.342 0.000 1.307 297 F CB -0.046 39.178 39.000 0.373 0.000 1.019 297 F HN 0.134 nan 8.300 nan 0.000 0.489 298 K N -0.210 120.421 120.400 0.386 0.000 2.097 298 K HA -0.164 4.151 4.320 -0.008 0.000 0.206 298 K C 2.122 178.899 176.600 0.294 0.000 1.049 298 K CA 1.897 58.401 56.287 0.361 0.000 0.933 298 K CB -0.576 32.126 32.500 0.337 0.000 0.717 298 K HN 0.365 nan 8.250 nan 0.000 0.442 299 T N -0.871 113.817 114.554 0.223 0.000 2.788 299 T HA -0.076 4.269 4.350 -0.008 0.000 0.268 299 T C 2.106 176.977 174.700 0.285 0.000 1.044 299 T CA 1.087 63.295 62.100 0.179 0.000 1.139 299 T CB -0.205 68.679 68.868 0.025 0.000 0.867 299 T HN 0.159 nan 8.240 nan 0.000 0.454 300 A N 1.450 124.422 122.820 0.253 0.000 1.897 300 A HA 0.225 4.540 4.320 -0.008 0.000 0.215 300 A C 2.388 180.169 177.584 0.328 0.000 1.181 300 A CA 1.150 53.363 52.037 0.294 0.000 0.620 300 A CB -0.697 18.493 19.000 0.316 0.000 0.821 300 A HN 0.587 nan 8.150 nan 0.000 0.443 301 I N -2.382 118.208 120.570 0.033 0.000 2.353 301 I HA -0.225 3.940 4.170 -0.008 0.000 0.248 301 I C 2.370 178.084 176.117 -0.673 0.000 1.119 301 I CA 1.274 62.229 61.300 -0.574 0.000 1.417 301 I CB -0.344 36.986 38.000 -1.117 0.000 1.078 301 I HN 0.711 nan 8.210 nan 0.000 0.421 302 W N 1.903 122.819 121.300 -0.641 0.000 2.318 302 W HA -0.334 4.320 4.660 -0.009 0.000 0.313 302 W C 2.380 178.830 176.519 -0.115 0.000 1.221 302 W CA 1.699 58.844 57.345 -0.333 0.000 1.266 302 W CB -0.625 28.843 29.460 0.014 0.000 1.150 302 W HN 0.150 nan 8.180 nan 0.000 0.496 303 F N 0.155 120.073 119.950 -0.053 0.000 2.095 303 F HA -0.243 4.279 4.527 -0.007 0.000 0.298 303 F C 2.310 177.940 175.800 -0.284 0.000 1.104 303 F CA 2.538 60.368 58.000 -0.283 0.000 1.232 303 F CB -1.062 37.982 39.000 0.074 0.000 0.987 303 F HN 0.107 nan 8.300 nan 0.000 0.475 304 W N 0.600 121.849 121.300 -0.085 0.000 2.342 304 W HA -0.213 4.442 4.660 -0.009 0.000 0.297 304 W C 1.520 177.875 176.519 -0.273 0.000 1.213 304 W CA 1.306 58.604 57.345 -0.079 0.000 1.251 304 W CB -0.118 29.373 29.460 0.052 0.000 1.136 304 W HN 0.073 nan 8.180 nan 0.000 0.526 305 M N 0.040 119.468 119.600 -0.287 0.000 2.502 305 M HA 0.083 4.558 4.480 -0.008 0.000 0.243 305 M C 0.049 176.107 176.300 -0.402 0.000 1.130 305 M CA 0.869 55.987 55.300 -0.303 0.000 1.055 305 M CB -0.775 31.656 32.600 -0.281 0.000 1.457 305 M HN -0.361 nan 8.290 nan 0.000 0.488 306 T N 4.033 118.191 114.554 -0.661 0.000 2.756 306 T HA 0.408 4.753 4.350 -0.008 0.000 0.290 306 T C -2.334 171.989 174.700 -0.628 0.000 0.985 306 T CA -1.142 60.538 62.100 -0.700 0.000 0.955 306 T CB 1.794 69.934 68.868 -1.212 0.000 0.930 306 T HN 0.092 nan 8.240 nan 0.000 0.451 307 P HA 0.224 nan 4.420 nan 0.000 0.274 307 P C -0.789 176.309 177.300 -0.336 0.000 1.231 307 P CA -0.500 62.373 63.100 -0.378 0.000 0.790 307 P CB 0.807 32.361 31.700 -0.244 0.000 0.951 308 Q N 0.316 119.913 119.800 -0.337 0.000 3.429 308 Q HA 0.382 4.717 4.340 -0.008 0.000 0.237 308 Q C -0.504 175.364 176.000 -0.221 0.000 0.932 308 Q CA -0.549 55.109 55.803 -0.242 0.000 0.731 308 Q CB 1.674 30.261 28.738 -0.251 0.000 1.383 308 Q HN 0.599 nan 8.270 nan 0.000 0.446 309 A N 3.088 125.814 122.820 -0.158 0.000 2.587 309 A HA 0.101 4.416 4.320 -0.008 0.000 0.235 309 A C -0.813 176.712 177.584 -0.098 0.000 1.044 309 A CA -0.246 51.719 52.037 -0.119 0.000 0.754 309 A CB -0.012 18.953 19.000 -0.059 0.000 0.968 309 A HN 0.411 nan 8.150 nan 0.000 0.509 310 P HA 0.051 nan 4.420 nan 0.000 0.249 310 P C -0.196 176.983 177.300 -0.201 0.000 1.229 310 P CA 0.384 63.463 63.100 -0.035 0.000 0.788 310 P CB 0.090 31.848 31.700 0.097 0.000 1.072 311 K N 2.423 122.548 120.400 -0.459 0.000 2.322 311 K HA 0.223 4.538 4.320 -0.008 0.000 0.283 311 K C -2.078 174.147 176.600 -0.625 0.000 1.042 311 K CA -1.686 54.065 56.287 -0.893 0.000 0.958 311 K CB 0.278 32.260 32.500 -0.865 0.000 0.984 311 K HN 0.174 nan 8.250 nan 0.000 0.473 312 P HA -0.014 nan 4.420 nan 0.000 0.277 312 P C -0.535 176.400 177.300 -0.608 0.000 1.271 312 P CA -0.547 62.198 63.100 -0.592 0.000 0.795 312 P CB 0.703 31.851 31.700 -0.920 0.000 1.101 313 S N -0.716 114.700 115.700 -0.474 0.000 2.585 313 S HA 0.061 4.526 4.470 -0.008 0.000 0.273 313 S C 1.410 175.654 174.600 -0.594 0.000 1.339 313 S CA -0.463 57.423 58.200 -0.522 0.000 1.028 313 S CB -0.465 62.511 63.200 -0.373 0.000 0.906 313 S HN 0.525 nan 8.310 nan 0.000 0.528 314 C N 1.583 120.416 119.300 -0.780 0.000 2.425 314 C HA -0.060 4.395 4.460 -0.008 0.000 0.277 314 C C 2.526 176.981 174.990 -0.893 0.000 1.280 314 C CA 1.512 59.910 59.018 -1.033 0.000 1.744 314 C CB -2.073 24.611 27.740 -1.758 0.000 1.989 314 C HN 1.145 nan 8.230 nan 0.000 0.491 315 H N 1.336 119.898 119.070 -0.846 0.000 2.319 315 H HA -0.134 4.417 4.556 -0.008 0.000 0.299 315 H C 1.661 176.928 175.328 -0.101 0.000 1.092 315 H CA 2.219 58.118 56.048 -0.249 0.000 1.302 315 H CB -0.362 29.373 29.762 -0.045 0.000 1.373 315 H HN 0.348 nan 8.280 nan 0.000 0.497 316 D N -0.563 119.708 120.400 -0.215 0.000 2.178 316 D HA -0.112 4.523 4.640 -0.008 0.000 0.202 316 D C 2.413 178.665 176.300 -0.079 0.000 0.974 316 D CA 1.097 55.006 54.000 -0.153 0.000 0.841 316 D CB -0.182 40.590 40.800 -0.046 0.000 0.953 316 D HN 0.295 nan 8.370 nan 0.000 0.478 317 V N 0.696 120.521 119.914 -0.149 0.000 2.307 317 V HA -0.179 3.936 4.120 -0.008 0.000 0.245 317 V C 2.324 178.433 176.094 0.026 0.000 1.045 317 V CA 0.972 63.253 62.300 -0.032 0.000 1.024 317 V CB -0.223 31.472 31.823 -0.213 0.000 0.651 317 V HN 0.124 nan 8.190 nan 0.000 0.449 318 I N 0.914 121.473 120.570 -0.019 0.000 2.761 318 I HA -0.116 4.049 4.170 -0.008 0.000 0.261 318 I C 2.099 178.258 176.117 0.071 0.000 1.198 318 I CA 1.679 63.040 61.300 0.103 0.000 1.482 318 I CB -0.137 38.020 38.000 0.261 0.000 1.100 318 I HN 0.501 nan 8.210 nan 0.000 0.445 319 T N -3.636 110.892 114.554 -0.042 0.000 3.206 319 T HA 0.148 4.493 4.350 -0.008 0.000 0.253 319 T C 0.357 175.046 174.700 -0.019 0.000 1.042 319 T CA -0.062 61.999 62.100 -0.066 0.000 0.931 319 T CB -0.396 68.334 68.868 -0.230 0.000 1.029 319 T HN 0.305 nan 8.240 nan 0.000 0.564 320 D N 1.543 121.962 120.400 0.032 0.000 2.723 320 D HA -0.158 4.477 4.640 -0.008 0.000 0.236 320 D C 0.528 176.857 176.300 0.047 0.000 1.138 320 D CA 0.706 54.742 54.000 0.060 0.000 0.676 320 D CB -1.315 39.515 40.800 0.049 0.000 1.069 320 D HN 0.640 nan 8.370 nan 0.000 0.430 321 Q N -1.576 118.258 119.800 0.057 0.000 2.246 321 Q HA 0.061 4.396 4.340 -0.008 0.000 0.222 321 Q C 0.550 176.628 176.000 0.130 0.000 0.851 321 Q CA -0.412 55.425 55.803 0.058 0.000 0.945 321 Q CB 0.770 29.521 28.738 0.022 0.000 1.122 321 Q HN 0.423 nan 8.270 nan 0.000 0.508 322 W N 2.626 123.898 121.300 -0.047 0.000 2.316 322 W HA 0.187 4.842 4.660 -0.008 0.000 0.311 322 W C -0.423 176.087 176.519 -0.015 0.000 1.217 322 W CA -0.755 56.568 57.345 -0.036 0.000 1.199 322 W CB 0.675 30.110 29.460 -0.043 0.000 1.202 322 W HN -0.121 nan 8.180 nan 0.000 0.528 323 E N 8.019 127.994 120.200 -0.376 0.000 2.035 323 E HA 0.313 4.658 4.350 -0.008 0.000 0.271 323 E C -2.191 173.888 176.600 -0.868 0.000 0.953 323 E CA -2.212 53.879 56.400 -0.516 0.000 0.777 323 E CB 0.655 30.224 29.700 -0.218 0.000 1.104 323 E HN 0.127 nan 8.360 nan 0.000 0.408 324 P HA -0.057 nan 4.420 nan 0.000 0.265 324 P C -0.457 176.634 177.300 -0.348 0.000 1.193 324 P CA -0.001 62.508 63.100 -0.985 0.000 0.765 324 P CB 0.888 32.057 31.700 -0.884 0.000 0.823 325 S N 2.015 117.653 115.700 -0.104 0.000 2.608 325 S HA 0.351 4.816 4.470 -0.008 0.000 0.261 325 S C 1.512 176.086 174.600 -0.043 0.000 1.314 325 S CA 0.000 58.182 58.200 -0.030 0.000 0.992 325 S CB 0.530 63.766 63.200 0.060 0.000 0.935 325 S HN 0.454 nan 8.310 nan 0.000 0.564 326 A N 1.557 124.359 122.820 -0.029 0.000 1.940 326 A HA 0.079 4.394 4.320 -0.008 0.000 0.219 326 A C 2.421 179.997 177.584 -0.013 0.000 1.176 326 A CA 2.023 54.044 52.037 -0.027 0.000 0.631 326 A CB -1.747 17.241 19.000 -0.020 0.000 0.814 326 A HN 1.388 nan 8.150 nan 0.000 0.446 327 A N -0.087 122.738 122.820 0.008 0.000 1.902 327 A HA -0.177 4.138 4.320 -0.008 0.000 0.217 327 A C 1.786 179.377 177.584 0.012 0.000 1.181 327 A CA 1.776 53.822 52.037 0.014 0.000 0.623 327 A CB -0.540 18.481 19.000 0.034 0.000 0.818 327 A HN 0.490 nan 8.150 nan 0.000 0.443 328 D N 0.139 120.564 120.400 0.041 0.000 2.117 328 D HA -0.136 4.499 4.640 -0.008 0.000 0.197 328 D C 1.871 178.171 176.300 -0.001 0.000 0.987 328 D CA 1.370 55.402 54.000 0.054 0.000 0.829 328 D CB -0.343 40.568 40.800 0.184 0.000 0.961 328 D HN 0.538 nan 8.370 nan 0.000 0.460 329 I N 1.326 121.878 120.570 -0.030 0.000 2.226 329 I HA -0.247 3.918 4.170 -0.008 0.000 0.245 329 I C 2.448 178.548 176.117 -0.028 0.000 1.100 329 I CA 1.238 62.514 61.300 -0.041 0.000 1.374 329 I CB -0.267 37.698 38.000 -0.059 0.000 1.057 329 I HN -0.021 nan 8.210 nan 0.000 0.413 330 S N 0.865 116.551 115.700 -0.024 0.000 2.481 330 S HA 0.041 4.507 4.470 -0.008 0.000 0.231 330 S C 1.838 176.423 174.600 -0.025 0.000 0.996 330 S CA 0.621 58.809 58.200 -0.021 0.000 0.942 330 S CB -0.221 62.969 63.200 -0.017 0.000 0.768 330 S HN 0.388 nan 8.310 nan 0.000 0.520 331 A N 0.528 123.328 122.820 -0.035 0.000 2.308 331 A HA 0.627 4.942 4.320 -0.008 0.000 0.217 331 A C 1.675 179.225 177.584 -0.057 0.000 1.216 331 A CA 0.346 52.351 52.037 -0.054 0.000 0.864 331 A CB -0.810 18.138 19.000 -0.088 0.000 0.902 331 A HN 1.427 nan 8.150 nan 0.000 0.499 332 G N -0.383 108.396 108.800 -0.035 0.000 2.143 332 G HA2 -0.255 3.700 3.960 -0.008 0.000 0.249 332 G HA3 -0.255 3.700 3.960 -0.008 0.000 0.249 332 G C 0.275 175.170 174.900 -0.008 0.000 0.981 332 G CA 0.155 45.243 45.100 -0.020 0.000 0.665 332 G HN 0.531 nan 8.290 nan 0.000 0.528 333 R N 0.303 120.796 120.500 -0.010 0.000 2.608 333 R HA 0.494 4.829 4.340 -0.008 0.000 0.277 333 R C 0.269 176.694 176.300 0.207 0.000 1.341 333 R CA -0.012 56.124 56.100 0.060 0.000 1.199 333 R CB 0.127 30.401 30.300 -0.044 0.000 1.156 333 R HN 0.334 nan 8.270 nan 0.000 0.558 334 L N 3.370 124.696 121.223 0.171 0.000 2.330 334 L HA 0.505 4.841 4.340 -0.008 0.000 0.271 334 L C -2.139 174.903 176.870 0.286 0.000 1.013 334 L CA -2.799 52.135 54.840 0.157 0.000 0.816 334 L CB 1.776 43.874 42.059 0.065 0.000 1.287 334 L HN 0.173 nan 8.230 nan 0.000 0.435 335 P HA 0.206 nan 4.420 nan 0.000 0.264 335 P C -0.163 177.276 177.300 0.231 0.000 1.193 335 P CA 0.248 63.570 63.100 0.370 0.000 0.763 335 P CB 0.651 32.516 31.700 0.274 0.000 0.810 336 G N 1.630 110.555 108.800 0.209 0.000 2.324 336 G HA2 -0.012 3.944 3.960 -0.008 0.000 0.293 336 G HA3 -0.012 3.944 3.960 -0.008 0.000 0.293 336 G C -0.650 174.355 174.900 0.175 0.000 1.297 336 G CA -0.589 44.629 45.100 0.196 0.000 0.853 336 G HN 0.280 nan 8.290 nan 0.000 0.535 337 Y N 1.043 121.368 120.300 0.042 0.000 2.333 337 Y HA 0.053 4.598 4.550 -0.009 0.000 0.290 337 Y C 2.549 178.438 175.900 -0.018 0.000 1.144 337 Y CA 3.063 61.123 58.100 -0.068 0.000 1.228 337 Y CB -0.245 38.096 38.460 -0.199 0.000 0.985 337 Y HN 0.644 nan 8.280 nan 0.000 0.542 338 G N -0.680 108.181 108.800 0.102 0.000 2.446 338 G HA2 -0.306 3.649 3.960 -0.008 0.000 0.217 338 G HA3 -0.306 3.649 3.960 -0.008 0.000 0.217 338 G C 1.825 176.705 174.900 -0.035 0.000 1.168 338 G CA 1.237 46.352 45.100 0.025 0.000 0.771 338 G HN 0.413 nan 8.290 nan 0.000 0.551 339 V N 0.850 120.763 119.914 -0.000 0.000 2.490 339 V HA -0.096 4.019 4.120 -0.008 0.000 0.250 339 V C 2.676 178.727 176.094 -0.071 0.000 1.061 339 V CA 1.687 63.987 62.300 -0.000 0.000 1.064 339 V CB -0.290 31.545 31.823 0.020 0.000 0.670 339 V HN 0.457 nan 8.190 nan 0.000 0.461 340 I N 0.077 120.538 120.570 -0.181 0.000 2.252 340 I HA -0.203 3.962 4.170 -0.008 0.000 0.245 340 I C 2.552 178.530 176.117 -0.231 0.000 1.102 340 I CA 2.029 63.166 61.300 -0.272 0.000 1.385 340 I CB -0.766 37.033 38.000 -0.335 0.000 1.064 340 I HN 0.286 nan 8.210 nan 0.000 0.414 341 T N 0.504 114.882 114.554 -0.295 0.000 2.759 341 T HA -0.190 4.155 4.350 -0.008 0.000 0.269 341 T C 1.832 176.497 174.700 -0.059 0.000 1.042 341 T CA 1.519 63.499 62.100 -0.199 0.000 1.140 341 T CB -0.365 68.382 68.868 -0.203 0.000 0.864 341 T HN 0.292 nan 8.240 nan 0.000 0.455 342 N N 1.143 119.835 118.700 -0.014 0.000 2.084 342 N HA -0.011 4.724 4.740 -0.008 0.000 0.190 342 N C 1.833 177.457 175.510 0.191 0.000 1.030 342 N CA 1.079 54.184 53.050 0.093 0.000 0.849 342 N CB -0.407 38.128 38.487 0.081 0.000 1.012 342 N HN 0.396 nan 8.380 nan 0.000 0.423 343 I N 0.554 121.188 120.570 0.107 0.000 2.151 343 I HA -0.284 3.881 4.170 -0.008 0.000 0.243 343 I C 2.091 178.241 176.117 0.054 0.000 1.080 343 I CA 1.036 62.293 61.300 -0.072 0.000 1.339 343 I CB -0.183 37.644 38.000 -0.289 0.000 1.039 343 I HN 0.124 nan 8.210 nan 0.000 0.409 344 I N -0.053 120.571 120.570 0.089 0.000 2.286 344 I HA -0.204 3.962 4.170 -0.008 0.000 0.245 344 I C 1.136 177.316 176.117 0.105 0.000 1.104 344 I CA 1.338 62.727 61.300 0.149 0.000 1.397 344 I CB -0.010 38.030 38.000 0.067 0.000 1.072 344 I HN 0.267 nan 8.210 nan 0.000 0.417 345 N N -0.347 118.398 118.700 0.076 0.000 2.423 345 N HA 0.127 4.862 4.740 -0.008 0.000 0.262 345 N C 0.808 176.360 175.510 0.069 0.000 1.467 345 N CA 0.324 53.422 53.050 0.080 0.000 0.847 345 N CB 0.396 38.928 38.487 0.075 0.000 1.394 345 N HN 0.096 nan 8.380 nan 0.000 0.495 346 G N -0.420 108.428 108.800 0.079 0.000 2.432 346 G HA2 -0.169 3.786 3.960 -0.008 0.000 0.219 346 G HA3 -0.169 3.786 3.960 -0.008 0.000 0.219 346 G C 1.372 176.303 174.900 0.052 0.000 1.135 346 G CA 0.937 46.074 45.100 0.062 0.000 0.767 346 G HN 0.370 nan 8.290 nan 0.000 0.550 347 G N 0.501 109.339 108.800 0.065 0.000 2.448 347 G HA2 -0.072 3.883 3.960 -0.008 0.000 0.219 347 G HA3 -0.072 3.883 3.960 -0.008 0.000 0.219 347 G C 1.533 176.462 174.900 0.048 0.000 1.127 347 G CA 0.531 45.662 45.100 0.052 0.000 0.766 347 G HN 0.455 nan 8.290 nan 0.000 0.552 348 L N -0.967 120.290 121.223 0.057 0.000 2.640 348 L HA 0.343 4.678 4.340 -0.008 0.000 0.230 348 L C 1.934 178.833 176.870 0.049 0.000 1.123 348 L CA 0.246 55.120 54.840 0.057 0.000 0.900 348 L CB 0.342 42.446 42.059 0.074 0.000 1.146 348 L HN 0.219 nan 8.230 nan 0.000 0.484 349 E N -1.680 118.544 120.200 0.039 0.000 2.583 349 E HA 0.111 4.456 4.350 -0.008 0.000 0.204 349 E C 0.430 177.040 176.600 0.018 0.000 0.860 349 E CA -0.115 56.303 56.400 0.030 0.000 1.473 349 E CB 0.697 30.410 29.700 0.022 0.000 1.469 349 E HN 0.266 nan 8.360 nan 0.000 0.788 350 c N 0.924 119.532 118.600 0.013 0.000 2.480 350 c HA 0.571 5.136 4.570 -0.008 0.000 0.344 350 c C 1.358 175.449 174.090 0.001 0.000 1.380 350 c CA 0.379 56.709 56.329 0.002 0.000 2.386 350 c CB 0.625 43.129 42.510 -0.012 0.000 2.210 350 c HN 0.631 nan 8.230 nan 0.000 0.640 351 A N -0.083 122.734 122.820 -0.006 0.000 2.826 351 A HA 0.114 4.429 4.320 -0.008 0.000 0.274 351 A C 1.395 178.981 177.584 0.005 0.000 1.443 351 A CA 1.579 53.613 52.037 -0.004 0.000 0.833 351 A CB -1.859 17.135 19.000 -0.010 0.000 1.023 351 A HN 2.952 nan 8.150 nan 0.000 0.600 352 G N -2.256 106.550 108.800 0.010 0.000 2.159 352 G HA2 -0.348 3.607 3.960 -0.008 0.000 0.256 352 G HA3 -0.348 3.607 3.960 -0.008 0.000 0.256 352 G C 0.765 175.676 174.900 0.017 0.000 0.977 352 G CA 1.270 46.378 45.100 0.014 0.000 0.652 352 G HN 1.004 nan 8.290 nan 0.000 0.531 353 R N -0.294 120.216 120.500 0.018 0.000 2.075 353 R HA 0.042 4.378 4.340 -0.008 0.000 0.232 353 R C 0.454 176.771 176.300 0.028 0.000 1.126 353 R CA 1.406 57.519 56.100 0.022 0.000 0.963 353 R CB 0.100 30.414 30.300 0.024 0.000 0.858 353 R HN 0.302 nan 8.270 nan 0.000 0.435 354 D N -0.335 120.083 120.400 0.030 0.000 2.586 354 D HA 0.071 4.706 4.640 -0.008 0.000 0.254 354 D C 0.653 176.974 176.300 0.035 0.000 1.248 354 D CA -0.109 53.913 54.000 0.037 0.000 0.843 354 D CB 1.171 42.000 40.800 0.047 0.000 1.332 354 D HN -0.231 nan 8.370 nan 0.000 0.523 355 V N 1.964 121.898 119.914 0.032 0.000 2.332 355 V HA -0.249 3.866 4.120 -0.008 0.000 0.248 355 V C 2.628 178.744 176.094 0.038 0.000 1.055 355 V CA 2.300 64.619 62.300 0.032 0.000 1.038 355 V CB -0.546 31.295 31.823 0.029 0.000 0.651 355 V HN 0.579 nan 8.190 nan 0.000 0.450 356 A N -0.125 122.723 122.820 0.046 0.000 1.892 356 A HA -0.241 4.074 4.320 -0.008 0.000 0.218 356 A C 2.281 179.911 177.584 0.076 0.000 1.188 356 A CA 1.922 53.996 52.037 0.061 0.000 0.631 356 A CB -0.425 18.616 19.000 0.068 0.000 0.822 356 A HN 0.438 nan 8.150 nan 0.000 0.447 357 K N -0.326 120.118 120.400 0.074 0.000 2.057 357 K HA -0.012 4.303 4.320 -0.008 0.000 0.206 357 K C 2.008 178.555 176.600 -0.089 0.000 1.050 357 K CA 1.271 57.593 56.287 0.058 0.000 0.935 357 K CB -1.167 31.388 32.500 0.093 0.000 0.715 357 K HN 0.363 nan 8.250 nan 0.000 0.439 358 V N 2.186 122.080 119.914 -0.034 0.000 2.343 358 V HA -0.225 3.890 4.120 -0.008 0.000 0.247 358 V C 2.457 178.569 176.094 0.030 0.000 1.051 358 V CA 1.609 63.896 62.300 -0.022 0.000 1.036 358 V CB -0.443 31.387 31.823 0.013 0.000 0.654 358 V HN 0.292 nan 8.190 nan 0.000 0.451 359 Q N -0.291 119.533 119.800 0.041 0.000 2.170 359 Q HA -0.236 4.099 4.340 -0.008 0.000 0.203 359 Q C 2.025 178.060 176.000 0.059 0.000 0.976 359 Q CA 1.972 57.807 55.803 0.054 0.000 0.858 359 Q CB -0.515 28.247 28.738 0.039 0.000 0.907 359 Q HN 0.760 nan 8.270 nan 0.000 0.433 360 D N 0.351 120.792 120.400 0.069 0.000 2.117 360 D HA -0.115 4.520 4.640 -0.008 0.000 0.198 360 D C 1.856 178.296 176.300 0.235 0.000 0.982 360 D CA 0.984 55.063 54.000 0.130 0.000 0.828 360 D CB 0.196 41.180 40.800 0.306 0.000 0.967 360 D HN 0.097 nan 8.370 nan 0.000 0.464 361 R N -0.166 120.415 120.500 0.135 0.000 2.091 361 R HA -0.069 4.266 4.340 -0.008 0.000 0.238 361 R C 2.505 179.084 176.300 0.465 0.000 1.136 361 R CA 1.218 57.495 56.100 0.295 0.000 0.959 361 R CB -0.351 29.998 30.300 0.081 0.000 0.856 361 R HN 0.332 nan 8.270 nan 0.000 0.437 362 I N -0.033 120.743 120.570 0.342 0.000 2.252 362 I HA -0.266 3.899 4.170 -0.008 0.000 0.245 362 I C 2.589 178.782 176.117 0.126 0.000 1.102 362 I CA 1.081 62.547 61.300 0.277 0.000 1.385 362 I CB -0.302 37.824 38.000 0.211 0.000 1.064 362 I HN 0.154 nan 8.210 nan 0.000 0.414 363 S N 0.550 116.277 115.700 0.045 0.000 2.382 363 S HA -0.169 4.296 4.470 -0.008 0.000 0.228 363 S C 1.983 176.472 174.600 -0.184 0.000 1.027 363 S CA 1.461 59.599 58.200 -0.103 0.000 0.991 363 S CB -0.300 62.788 63.200 -0.186 0.000 0.823 363 S HN 0.288 nan 8.310 nan 0.000 0.469 364 F N 0.476 120.384 119.950 -0.070 0.000 2.102 364 F HA 0.012 4.533 4.527 -0.009 0.000 0.298 364 F C 2.239 177.776 175.800 -0.438 0.000 1.105 364 F CA 1.383 59.196 58.000 -0.312 0.000 1.239 364 F CB -1.132 37.824 39.000 -0.073 0.000 0.991 364 F HN 0.319 nan 8.300 nan 0.000 0.474 365 Y N 1.406 121.684 120.300 -0.036 0.000 2.145 365 Y HA -0.270 4.275 4.550 -0.009 0.000 0.286 365 Y C 2.771 178.603 175.900 -0.112 0.000 1.145 365 Y CA 2.086 60.122 58.100 -0.106 0.000 1.148 365 Y CB -1.157 36.943 38.460 -0.601 0.000 0.981 365 Y HN 0.171 nan 8.280 nan 0.000 0.507 366 T N -1.476 112.930 114.554 -0.248 0.000 2.904 366 T HA -0.157 4.189 4.350 -0.008 0.000 0.267 366 T C 2.083 176.660 174.700 -0.206 0.000 1.059 366 T CA 1.261 63.182 62.100 -0.298 0.000 1.137 366 T CB -0.511 68.250 68.868 -0.179 0.000 0.879 366 T HN 0.415 nan 8.240 nan 0.000 0.467 367 R N -0.253 120.119 120.500 -0.212 0.000 2.083 367 R HA -0.132 4.203 4.340 -0.008 0.000 0.237 367 R C 2.153 178.413 176.300 -0.066 0.000 1.137 367 R CA 1.590 57.582 56.100 -0.181 0.000 0.951 367 R CB -0.477 29.664 30.300 -0.264 0.000 0.851 367 R HN 0.440 nan 8.270 nan 0.000 0.434 368 Y N 0.172 120.467 120.300 -0.010 0.000 2.200 368 Y HA -0.176 4.369 4.550 -0.008 0.000 0.290 368 Y C 2.637 178.551 175.900 0.024 0.000 1.137 368 Y CA 0.292 58.385 58.100 -0.012 0.000 1.163 368 Y CB -1.098 37.458 38.460 0.160 0.000 0.988 368 Y HN 0.175 nan 8.280 nan 0.000 0.518 369 C N -0.084 119.269 119.300 0.088 0.000 2.413 369 C HA -0.161 4.294 4.460 -0.008 0.000 0.276 369 C C 3.068 178.079 174.990 0.036 0.000 1.248 369 C CA 1.394 60.425 59.018 0.023 0.000 1.742 369 C CB -1.557 26.021 27.740 -0.270 0.000 2.017 369 C HN 0.741 nan 8.230 nan 0.000 0.481 370 G N -0.043 108.740 108.800 -0.028 0.000 2.422 370 G HA2 -0.215 3.740 3.960 -0.008 0.000 0.218 370 G HA3 -0.215 3.740 3.960 -0.008 0.000 0.218 370 G C 1.584 176.468 174.900 -0.028 0.000 1.146 370 G CA 0.774 45.856 45.100 -0.030 0.000 0.769 370 G HN 0.517 nan 8.290 nan 0.000 0.547 371 M N -0.492 119.069 119.600 -0.065 0.000 2.175 371 M HA 0.111 4.586 4.480 -0.008 0.000 0.264 371 M C 2.025 178.217 176.300 -0.180 0.000 1.063 371 M CA 1.070 56.270 55.300 -0.167 0.000 1.119 371 M CB -0.200 32.232 32.600 -0.280 0.000 1.377 371 M HN 0.177 nan 8.290 nan 0.000 0.415 372 F N 0.132 120.088 119.950 0.010 0.000 2.615 372 F HA 0.211 4.733 4.527 -0.008 0.000 0.297 372 F C 1.749 177.550 175.800 0.002 0.000 1.124 372 F CA 0.716 58.720 58.000 0.007 0.000 1.451 372 F CB -0.645 38.370 39.000 0.026 0.000 1.103 372 F HN 0.330 nan 8.300 nan 0.000 0.569 373 G N 1.205 110.094 108.800 0.148 0.000 2.225 373 G HA2 -0.112 3.844 3.960 -0.008 0.000 0.264 373 G HA3 -0.112 3.844 3.960 -0.008 0.000 0.264 373 G C -0.145 174.803 174.900 0.080 0.000 1.060 373 G CA 0.199 45.349 45.100 0.083 0.000 0.833 373 G HN 0.591 nan 8.290 nan 0.000 0.498 374 V N -3.116 116.850 119.914 0.087 0.000 2.960 374 V HA 0.856 4.971 4.120 -0.008 0.000 0.315 374 V C 0.012 176.117 176.094 0.018 0.000 1.087 374 V CA -1.106 61.228 62.300 0.057 0.000 0.982 374 V CB 2.215 34.079 31.823 0.068 0.000 1.039 374 V HN 0.267 nan 8.190 nan 0.000 0.437 375 D N 3.216 123.627 120.400 0.019 0.000 2.308 375 D HA 0.452 5.087 4.640 -0.008 0.000 0.251 375 D C -1.252 175.050 176.300 0.003 0.000 1.127 375 D CA -1.546 52.457 54.000 0.005 0.000 0.876 375 D CB 1.793 42.610 40.800 0.027 0.000 1.176 375 D HN 0.528 nan 8.370 nan 0.000 0.446 376 P HA 0.106 nan 4.420 nan 0.000 0.230 376 P C 0.483 177.906 177.300 0.205 0.000 1.158 376 P CA 0.556 63.621 63.100 -0.057 0.000 0.769 376 P CB -0.016 31.550 31.700 -0.223 0.000 0.807 377 G N -0.525 108.358 108.800 0.138 0.000 2.710 377 G HA2 -0.126 3.829 3.960 -0.008 0.000 0.668 377 G HA3 -0.126 3.829 3.960 -0.008 0.000 0.668 377 G C -0.426 174.563 174.900 0.149 0.000 1.320 377 G CA -0.451 44.742 45.100 0.155 0.000 0.860 377 G HN 0.217 nan 8.290 nan 0.000 0.538 378 S N 0.631 116.410 115.700 0.132 0.000 2.645 378 S HA 0.565 5.030 4.470 -0.008 0.000 0.266 378 S C 0.807 175.492 174.600 0.141 0.000 1.258 378 S CA 0.185 58.454 58.200 0.115 0.000 0.990 378 S CB 0.617 63.870 63.200 0.089 0.000 0.967 378 S HN 1.389 nan 8.310 nan 0.000 0.556 379 N N 0.185 118.957 118.700 0.121 0.000 2.725 379 N HA -0.169 4.567 4.740 -0.008 0.000 0.251 379 N C 0.171 175.780 175.510 0.166 0.000 1.031 379 N CA 0.339 53.464 53.050 0.125 0.000 0.720 379 N CB -1.256 37.304 38.487 0.122 0.000 0.930 379 N HN 0.619 nan 8.380 nan 0.000 0.543 380 I N -0.901 119.780 120.570 0.186 0.000 2.617 380 I HA -0.082 4.084 4.170 -0.008 0.000 0.256 380 I C 0.896 177.163 176.117 0.251 0.000 1.167 380 I CA 0.902 62.362 61.300 0.267 0.000 1.469 380 I CB 0.309 38.459 38.000 0.250 0.000 1.098 380 I HN 0.131 nan 8.210 nan 0.000 0.436 381 D N -0.830 119.665 120.400 0.158 0.000 2.326 381 D HA 0.186 4.821 4.640 -0.008 0.000 0.251 381 D C -0.038 176.307 176.300 0.075 0.000 1.023 381 D CA -0.476 53.595 54.000 0.117 0.000 0.966 381 D CB 1.830 42.683 40.800 0.089 0.000 1.156 381 D HN 0.293 nan 8.370 nan 0.000 0.494 382 c N 0.742 119.370 118.600 0.046 0.000 2.976 382 c HA 0.329 4.894 4.570 -0.008 0.000 0.274 382 c C 1.237 175.332 174.090 0.009 0.000 1.487 382 c CA -0.495 55.844 56.329 0.017 0.000 1.789 382 c CB -0.764 41.742 42.510 -0.006 0.000 2.771 382 c HN 0.582 nan 8.230 nan 0.000 0.551 383 D N 1.209 121.621 120.400 0.020 0.000 2.219 383 D HA -0.168 4.467 4.640 -0.008 0.000 0.205 383 D C 0.819 177.123 176.300 0.007 0.000 0.970 383 D CA 1.081 55.090 54.000 0.015 0.000 0.851 383 D CB -0.407 40.406 40.800 0.022 0.000 0.943 383 D HN 0.509 nan 8.370 nan 0.000 0.488 384 N N 0.340 119.044 118.700 0.006 0.000 2.238 384 N HA 0.083 4.818 4.740 -0.008 0.000 0.222 384 N C -0.355 175.147 175.510 -0.014 0.000 1.133 384 N CA -0.036 53.014 53.050 -0.000 0.000 0.854 384 N CB 1.056 39.547 38.487 0.007 0.000 1.041 384 N HN 0.408 nan 8.380 nan 0.000 0.510 385 Q N 0.655 120.440 119.800 -0.025 0.000 2.282 385 Q HA 0.377 4.712 4.340 -0.008 0.000 0.260 385 Q C -0.222 175.735 176.000 -0.073 0.000 0.964 385 Q CA -0.810 54.958 55.803 -0.059 0.000 0.880 385 Q CB 1.832 30.523 28.738 -0.078 0.000 1.286 385 Q HN -0.127 nan 8.270 nan 0.000 0.445 386 R N 2.387 122.830 120.500 -0.095 0.000 2.490 386 R HA 0.287 4.622 4.340 -0.008 0.000 0.280 386 R C -2.306 173.908 176.300 -0.144 0.000 1.077 386 R CA -2.399 53.646 56.100 -0.092 0.000 1.065 386 R CB -0.508 29.745 30.300 -0.079 0.000 1.003 386 R HN 0.451 nan 8.270 nan 0.000 0.470 387 P HA 0.001 nan 4.420 nan 0.000 0.268 387 P C 0.466 177.726 177.300 -0.068 0.000 1.205 387 P CA -0.050 63.013 63.100 -0.062 0.000 0.771 387 P CB 0.321 32.026 31.700 0.008 0.000 0.858 388 F N 1.039 120.978 119.950 -0.018 0.000 2.120 388 F HA -0.200 4.322 4.527 -0.009 0.000 0.300 388 F C 1.864 177.652 175.800 -0.020 0.000 1.095 388 F CA 1.519 59.505 58.000 -0.023 0.000 1.249 388 F CB -1.212 37.755 39.000 -0.054 0.000 0.995 388 F HN 0.393 nan 8.300 nan 0.000 0.480 389 N N 0.000 118.808 118.700 0.180 0.000 1.763 389 N HA 0.000 4.735 4.740 -0.008 0.000 0.220 389 N CA 0.000 53.103 53.050 0.089 0.000 0.885 389 N CB 0.000 38.527 38.487 0.067 0.000 1.341 389 N HN 0.000 nan 8.380 nan 0.000 0.667