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 1nq7_1_A DATA FIRST_RESID 208 DATA SEQUENCE TMSEIDRIAQ NIIKSHLETC QYTMEELHQL AWQTHTYEEI KAYQSKSREA DATA SEQUENCE LWQQCAIQIT HAIQYVVEFA KRITGFMELC QNDQILLLKS GCLEVVLVRM DATA SEQUENCE CRAFNPLNNT VLFEGKYGGM QMFKALGSDD LVNEAFDFAK NLCSLQLTEE DATA SEQUENCE EIALFSSAVL ISPDRAWLLE PRKVQKLQEK IYFALQHVIQ KNHLDDETLA DATA SEQUENCE KLIAKIPTIT AVCNLHGEKL QVFKQSHPDI VNTLFPPLYK ELFN 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 208 T HA 0.000 nan 4.350 nan 0.000 0.228 208 T C 0.000 174.688 174.700 -0.020 0.000 1.109 208 T CA 0.000 62.081 62.100 -0.032 0.000 1.349 208 T CB 0.000 68.855 68.868 -0.022 0.000 0.612 209 M N 2.701 122.302 119.600 0.001 0.000 2.229 209 M HA 0.002 4.485 4.480 0.004 0.000 0.264 209 M C 2.623 178.937 176.300 0.024 0.000 1.063 209 M CA 1.984 57.300 55.300 0.028 0.000 1.114 209 M CB -1.545 31.074 32.600 0.032 0.000 1.387 209 M HN 0.855 nan 8.290 nan 0.000 0.420 210 S N -0.040 115.668 115.700 0.013 0.000 2.382 210 S HA -0.194 4.278 4.470 0.004 0.000 0.228 210 S C 1.862 176.472 174.600 0.016 0.000 1.027 210 S CA 1.503 59.711 58.200 0.013 0.000 0.991 210 S CB -0.580 62.625 63.200 0.008 0.000 0.823 210 S HN 0.618 nan 8.310 nan 0.000 0.469 211 E N 1.347 121.554 120.200 0.012 0.000 2.072 211 E HA -0.110 4.243 4.350 0.004 0.000 0.191 211 E C 2.001 178.618 176.600 0.029 0.000 0.985 211 E CA 1.316 57.723 56.400 0.012 0.000 0.801 211 E CB -0.324 29.376 29.700 -0.001 0.000 0.750 211 E HN 0.676 nan 8.360 nan 0.000 0.452 212 I N 1.186 121.782 120.570 0.044 0.000 2.163 212 I HA -0.256 3.916 4.170 0.004 0.000 0.243 212 I C 2.330 178.495 176.117 0.079 0.000 1.085 212 I CA 1.577 62.931 61.300 0.091 0.000 1.347 212 I CB -0.358 37.745 38.000 0.172 0.000 1.044 212 I HN 0.198 nan 8.210 nan 0.000 0.408 213 D N 0.794 121.227 120.400 0.055 0.000 2.117 213 D HA -0.219 4.424 4.640 0.004 0.000 0.198 213 D C 2.305 178.629 176.300 0.040 0.000 0.982 213 D CA 1.193 55.219 54.000 0.042 0.000 0.828 213 D CB -0.041 40.775 40.800 0.026 0.000 0.967 213 D HN 0.092 nan 8.370 nan 0.000 0.464 214 R N 0.037 120.557 120.500 0.034 0.000 2.081 214 R HA -0.099 4.243 4.340 0.004 0.000 0.235 214 R C 2.393 178.713 176.300 0.034 0.000 1.131 214 R CA 1.312 57.430 56.100 0.029 0.000 0.960 214 R CB -0.347 29.966 30.300 0.022 0.000 0.856 214 R HN 0.270 nan 8.270 nan 0.000 0.436 215 I N 0.758 121.350 120.570 0.038 0.000 2.179 215 I HA -0.241 3.932 4.170 0.004 0.000 0.242 215 I C 2.615 178.761 176.117 0.048 0.000 1.088 215 I CA 1.276 62.598 61.300 0.038 0.000 1.357 215 I CB -0.429 37.596 38.000 0.041 0.000 1.051 215 I HN 0.331 nan 8.210 nan 0.000 0.409 216 A N 0.245 123.103 122.820 0.062 0.000 1.877 216 A HA -0.236 4.087 4.320 0.004 0.000 0.216 216 A C 2.259 179.882 177.584 0.066 0.000 1.186 216 A CA 1.412 53.492 52.037 0.071 0.000 0.620 216 A CB -0.525 18.520 19.000 0.076 0.000 0.822 216 A HN 0.371 nan 8.150 nan 0.000 0.443 217 Q N 0.011 119.845 119.800 0.056 0.000 2.124 217 Q HA -0.187 4.155 4.340 0.004 0.000 0.202 217 Q C 1.960 177.996 176.000 0.060 0.000 0.977 217 Q CA 1.587 57.423 55.803 0.055 0.000 0.850 217 Q CB -0.829 27.935 28.738 0.043 0.000 0.901 217 Q HN 0.886 nan 8.270 nan 0.000 0.429 218 N N 0.407 119.137 118.700 0.050 0.000 2.120 218 N HA -0.123 4.619 4.740 0.004 0.000 0.188 218 N C 1.851 177.397 175.510 0.060 0.000 1.024 218 N CA 0.844 53.922 53.050 0.045 0.000 0.852 218 N CB 0.014 38.517 38.487 0.026 0.000 1.003 218 N HN 0.218 nan 8.380 nan 0.000 0.424 219 I N 0.911 121.519 120.570 0.064 0.000 2.252 219 I HA -0.206 3.966 4.170 0.004 0.000 0.245 219 I C 2.195 178.443 176.117 0.218 0.000 1.102 219 I CA 0.703 62.065 61.300 0.102 0.000 1.385 219 I CB -0.120 37.929 38.000 0.081 0.000 1.064 219 I HN 0.147 nan 8.210 nan 0.000 0.414 220 I N 0.751 121.416 120.570 0.158 0.000 2.226 220 I HA -0.319 3.853 4.170 0.004 0.000 0.245 220 I C 2.611 178.844 176.117 0.193 0.000 1.100 220 I CA 1.428 62.827 61.300 0.164 0.000 1.374 220 I CB -0.337 37.724 38.000 0.102 0.000 1.057 220 I HN 0.189 nan 8.210 nan 0.000 0.413 221 K N 0.444 120.931 120.400 0.145 0.000 2.057 221 K HA -0.198 4.124 4.320 0.004 0.000 0.206 221 K C 2.360 179.052 176.600 0.154 0.000 1.050 221 K CA 1.686 58.047 56.287 0.123 0.000 0.935 221 K CB -0.094 32.456 32.500 0.083 0.000 0.715 221 K HN 0.112 nan 8.250 nan 0.000 0.439 222 S N -0.141 115.678 115.700 0.198 0.000 2.368 222 S HA -0.228 4.245 4.470 0.004 0.000 0.225 222 S C 1.944 176.759 174.600 0.357 0.000 1.030 222 S CA 1.700 60.054 58.200 0.256 0.000 0.999 222 S CB -0.464 62.870 63.200 0.222 0.000 0.844 222 S HN 0.620 nan 8.310 nan 0.000 0.459 223 H N 1.093 120.355 119.070 0.319 0.000 2.319 223 H HA -0.005 4.554 4.556 0.004 0.000 0.299 223 H C 2.123 177.457 175.328 0.009 0.000 1.092 223 H CA 2.014 58.102 56.048 0.067 0.000 1.302 223 H CB -0.551 29.237 29.762 0.044 0.000 1.373 223 H HN 0.417 nan 8.280 nan 0.000 0.497 224 L N 0.267 121.538 121.223 0.079 0.000 2.079 224 L HA -0.176 4.167 4.340 0.004 0.000 0.210 224 L C 1.415 178.249 176.870 -0.059 0.000 1.081 224 L CA 2.154 56.994 54.840 0.000 0.000 0.752 224 L CB -0.242 41.862 42.059 0.074 0.000 0.896 224 L HN 0.507 nan 8.230 nan 0.000 0.433 225 E N -1.319 118.879 120.200 -0.003 0.000 2.447 225 E HA -0.053 4.300 4.350 0.004 0.000 0.195 225 E C 1.132 177.737 176.600 0.009 0.000 1.028 225 E CA 0.919 57.323 56.400 0.008 0.000 0.876 225 E CB 0.253 29.984 29.700 0.051 0.000 0.885 225 E HN 0.586 nan 8.360 nan 0.000 0.500 226 T N -2.439 112.099 114.554 -0.027 0.000 3.145 226 T HA 0.239 4.592 4.350 0.004 0.000 0.281 226 T C 0.400 175.001 174.700 -0.166 0.000 1.003 226 T CA -0.508 61.615 62.100 0.039 0.000 0.901 226 T CB -0.490 68.489 68.868 0.183 0.000 1.112 226 T HN -0.046 nan 8.240 nan 0.000 0.535 227 C N 2.207 121.265 119.300 -0.403 0.000 2.539 227 C HA 0.358 4.820 4.460 0.004 0.000 0.392 227 C C 2.162 176.661 174.990 -0.818 0.000 1.269 227 C CA -0.421 58.292 59.018 -0.509 0.000 2.250 227 C CB 1.036 28.496 27.740 -0.467 0.000 2.584 227 C HN 0.719 nan 8.230 nan 0.000 0.589 228 Q N 0.691 119.930 119.800 -0.936 0.000 2.135 228 Q HA -0.139 4.204 4.340 0.004 0.000 0.204 228 Q C -0.602 174.812 176.000 -0.978 0.000 0.981 228 Q CA 1.782 56.794 55.803 -1.318 0.000 0.856 228 Q CB 0.079 28.301 28.738 -0.861 0.000 0.902 228 Q HN 0.796 nan 8.270 nan 0.000 0.425 229 Y N 0.710 120.774 120.300 -0.393 0.000 2.328 229 Y HA 0.225 4.777 4.550 0.004 0.000 0.333 229 Y C 0.042 175.823 175.900 -0.198 0.000 0.958 229 Y CA -0.865 57.094 58.100 -0.234 0.000 1.167 229 Y CB 1.590 39.962 38.460 -0.146 0.000 1.151 229 Y HN -0.003 nan 8.280 nan 0.000 0.470 230 T N -0.152 114.388 114.554 -0.023 0.000 2.828 230 T HA 0.099 4.452 4.350 0.004 0.000 0.290 230 T C 1.394 176.113 174.700 0.032 0.000 1.019 230 T CA -0.800 61.277 62.100 -0.038 0.000 1.031 230 T CB 0.750 69.593 68.868 -0.042 0.000 1.001 230 T HN 0.558 nan 8.240 nan 0.000 0.531 231 M N 0.421 120.034 119.600 0.022 0.000 2.213 231 M HA -0.052 4.430 4.480 0.004 0.000 0.263 231 M C 2.023 178.358 176.300 0.057 0.000 1.062 231 M CA 1.482 56.811 55.300 0.048 0.000 1.105 231 M CB -1.502 31.120 32.600 0.038 0.000 1.385 231 M HN 0.753 nan 8.290 nan 0.000 0.417 232 E N 0.212 120.432 120.200 0.032 0.000 2.051 232 E HA -0.216 4.136 4.350 0.004 0.000 0.192 232 E C 1.917 178.568 176.600 0.084 0.000 0.991 232 E CA 1.458 57.879 56.400 0.034 0.000 0.799 232 E CB -0.211 29.493 29.700 0.006 0.000 0.748 232 E HN 0.404 nan 8.360 nan 0.000 0.449 233 E N 0.511 120.764 120.200 0.088 0.000 2.072 233 E HA -0.112 4.241 4.350 0.004 0.000 0.191 233 E C 1.841 178.501 176.600 0.099 0.000 0.985 233 E CA 0.962 57.434 56.400 0.120 0.000 0.801 233 E CB -0.262 29.560 29.700 0.204 0.000 0.750 233 E HN 0.252 nan 8.360 nan 0.000 0.452 234 L N 0.156 121.432 121.223 0.089 0.000 2.083 234 L HA -0.187 4.155 4.340 0.004 0.000 0.209 234 L C 2.773 179.659 176.870 0.027 0.000 1.083 234 L CA 1.556 56.424 54.840 0.047 0.000 0.752 234 L CB -0.713 41.384 42.059 0.063 0.000 0.899 234 L HN 0.373 nan 8.230 nan 0.000 0.433 235 H N 0.117 119.162 119.070 -0.043 0.000 2.353 235 H HA -0.147 4.412 4.556 0.004 0.000 0.300 235 H C 2.145 177.424 175.328 -0.081 0.000 1.090 235 H CA 1.409 57.406 56.048 -0.085 0.000 1.327 235 H CB 0.362 30.084 29.762 -0.067 0.000 1.383 235 H HN 0.332 nan 8.280 nan 0.000 0.508 236 Q N 0.639 120.470 119.800 0.050 0.000 2.119 236 Q HA -0.076 4.266 4.340 0.004 0.000 0.201 236 Q C 2.837 178.805 176.000 -0.054 0.000 0.972 236 Q CA 0.620 56.426 55.803 0.005 0.000 0.847 236 Q CB -0.249 28.522 28.738 0.054 0.000 0.903 236 Q HN 0.517 nan 8.270 nan 0.000 0.433 237 L N 0.059 121.263 121.223 -0.032 0.000 2.141 237 L HA -0.036 4.306 4.340 0.004 0.000 0.209 237 L C 1.034 177.860 176.870 -0.072 0.000 1.094 237 L CA 0.559 55.394 54.840 -0.007 0.000 0.763 237 L CB -0.570 41.536 42.059 0.078 0.000 0.908 237 L HN 0.147 nan 8.230 nan 0.000 0.437 238 A N -1.064 121.637 122.820 -0.199 0.000 2.511 238 A HA -0.241 4.081 4.320 0.004 0.000 0.297 238 A C 0.268 177.706 177.584 -0.243 0.000 1.476 238 A CA 0.715 52.537 52.037 -0.357 0.000 0.757 238 A CB -2.081 16.721 19.000 -0.330 0.000 1.072 238 A HN 0.615 nan 8.150 nan 0.000 0.413 239 W N -2.467 118.545 121.300 -0.480 0.000 3.572 239 W HA -0.263 4.399 4.660 0.004 0.000 0.298 239 W C 0.680 176.891 176.519 -0.513 0.000 1.113 239 W CA 1.368 58.172 57.345 -0.902 0.000 0.657 239 W CB -2.139 26.916 29.460 -0.675 0.000 2.150 239 W HN 1.135 nan 8.180 nan 0.000 1.471 240 Q N 1.435 121.222 119.800 -0.022 0.000 2.269 240 Q HA 0.154 4.496 4.340 0.004 0.000 0.300 240 Q C 1.087 177.114 176.000 0.044 0.000 1.070 240 Q CA 1.610 57.418 55.803 0.008 0.000 0.957 240 Q CB 0.744 29.487 28.738 0.007 0.000 1.131 240 Q HN 0.217 nan 8.270 nan 0.000 0.377 241 T N 1.218 115.762 114.554 -0.017 0.000 2.943 241 T HA 0.302 4.654 4.350 0.004 0.000 0.284 241 T C -0.038 174.625 174.700 -0.062 0.000 1.015 241 T CA -0.890 61.197 62.100 -0.021 0.000 1.042 241 T CB 0.979 69.820 68.868 -0.046 0.000 1.055 241 T HN 0.563 nan 8.240 nan 0.000 0.500 242 H N 1.521 120.607 119.070 0.027 0.000 2.790 242 H HA 0.214 4.772 4.556 0.004 0.000 0.358 242 H C 1.141 176.434 175.328 -0.057 0.000 1.103 242 H CA 0.394 56.461 56.048 0.031 0.000 1.426 242 H CB 0.863 30.686 29.762 0.103 0.000 1.424 242 H HN 0.915 nan 8.280 nan 0.000 0.599 243 T N -0.557 114.050 114.554 0.089 0.000 2.788 243 T HA 0.018 4.371 4.350 0.004 0.000 0.287 243 T C 1.385 176.072 174.700 -0.022 0.000 1.007 243 T CA -0.448 61.651 62.100 -0.003 0.000 1.005 243 T CB 0.385 69.287 68.868 0.057 0.000 1.012 243 T HN 0.494 nan 8.240 nan 0.000 0.530 244 Y N 0.447 120.777 120.300 0.050 0.000 2.274 244 Y HA -0.064 4.489 4.550 0.004 0.000 0.290 244 Y C 2.717 178.630 175.900 0.021 0.000 1.145 244 Y CA 1.497 59.618 58.100 0.034 0.000 1.203 244 Y CB -0.360 38.112 38.460 0.020 0.000 0.984 244 Y HN 0.685 nan 8.280 nan 0.000 0.533 245 E N 0.236 120.532 120.200 0.161 0.000 2.072 245 E HA -0.171 4.182 4.350 0.004 0.000 0.191 245 E C 1.909 178.519 176.600 0.018 0.000 0.985 245 E CA 1.535 57.981 56.400 0.077 0.000 0.801 245 E CB -0.201 29.532 29.700 0.054 0.000 0.750 245 E HN 0.515 nan 8.360 nan 0.000 0.452 246 E N 0.165 120.373 120.200 0.014 0.000 2.106 246 E HA -0.122 4.230 4.350 0.004 0.000 0.192 246 E C 2.102 178.649 176.600 -0.089 0.000 0.984 246 E CA 0.765 57.120 56.400 -0.075 0.000 0.806 246 E CB -0.126 29.602 29.700 0.046 0.000 0.750 246 E HN 0.268 nan 8.360 nan 0.000 0.458 247 I N 1.132 121.730 120.570 0.046 0.000 2.226 247 I HA -0.257 3.916 4.170 0.004 0.000 0.245 247 I C 2.463 178.616 176.117 0.060 0.000 1.100 247 I CA 0.945 62.297 61.300 0.087 0.000 1.374 247 I CB -0.125 37.902 38.000 0.046 0.000 1.057 247 I HN -0.012 nan 8.210 nan 0.000 0.413 248 K N 1.681 122.109 120.400 0.047 0.000 2.057 248 K HA -0.135 4.188 4.320 0.004 0.000 0.207 248 K C 2.033 178.630 176.600 -0.005 0.000 1.049 248 K CA 1.746 58.052 56.287 0.033 0.000 0.931 248 K CB -0.406 32.118 32.500 0.040 0.000 0.714 248 K HN 0.280 nan 8.250 nan 0.000 0.440 249 A N -0.458 122.321 122.820 -0.067 0.000 1.902 249 A HA -0.149 4.173 4.320 0.004 0.000 0.217 249 A C 2.033 179.551 177.584 -0.111 0.000 1.181 249 A CA 1.562 53.523 52.037 -0.126 0.000 0.623 249 A CB -0.937 17.923 19.000 -0.233 0.000 0.818 249 A HN 0.411 nan 8.150 nan 0.000 0.443 250 Y N 0.354 120.603 120.300 -0.085 0.000 2.224 250 Y HA -0.195 4.358 4.550 0.004 0.000 0.289 250 Y C 2.686 178.529 175.900 -0.096 0.000 1.146 250 Y CA 1.660 59.688 58.100 -0.120 0.000 1.182 250 Y CB -0.512 37.803 38.460 -0.242 0.000 0.983 250 Y HN 0.456 nan 8.280 nan 0.000 0.524 251 Q N -1.225 118.621 119.800 0.077 0.000 2.297 251 Q HA -0.090 4.252 4.340 0.004 0.000 0.204 251 Q C 1.991 178.014 176.000 0.038 0.000 0.962 251 Q CA 1.312 57.137 55.803 0.037 0.000 0.879 251 Q CB -0.143 28.610 28.738 0.025 0.000 0.947 251 Q HN 0.297 nan 8.270 nan 0.000 0.462 252 S N 0.066 115.785 115.700 0.032 0.000 2.528 252 S HA 0.044 4.516 4.470 0.004 0.000 0.219 252 S C 0.482 175.105 174.600 0.039 0.000 0.985 252 S CA 0.163 58.380 58.200 0.028 0.000 0.914 252 S CB 0.258 63.465 63.200 0.012 0.000 0.776 252 S HN 0.143 nan 8.310 nan 0.000 0.526 253 K N 3.156 123.587 120.400 0.052 0.000 2.258 253 K HA 0.177 4.499 4.320 0.004 0.000 0.264 253 K C 0.668 177.318 176.600 0.083 0.000 1.007 253 K CA 0.027 56.356 56.287 0.070 0.000 0.941 253 K CB 0.653 33.211 32.500 0.097 0.000 0.966 253 K HN 0.373 nan 8.250 nan 0.000 0.480 254 S N 0.919 116.674 115.700 0.092 0.000 2.600 254 S HA 0.136 4.608 4.470 0.004 0.000 0.265 254 S C 1.262 175.947 174.600 0.143 0.000 1.325 254 S CA -0.453 57.812 58.200 0.107 0.000 1.002 254 S CB 1.255 64.515 63.200 0.101 0.000 0.921 254 S HN 0.666 nan 8.310 nan 0.000 0.554 255 R N 0.812 121.416 120.500 0.174 0.000 2.091 255 R HA -0.144 4.199 4.340 0.004 0.000 0.238 255 R C 1.811 178.320 176.300 0.349 0.000 1.136 255 R CA 2.061 58.326 56.100 0.275 0.000 0.959 255 R CB -0.513 29.978 30.300 0.319 0.000 0.856 255 R HN 0.854 nan 8.270 nan 0.000 0.437 256 E N 0.286 120.614 120.200 0.213 0.000 2.077 256 E HA -0.137 4.215 4.350 0.004 0.000 0.193 256 E C 1.917 178.686 176.600 0.282 0.000 0.989 256 E CA 1.458 58.018 56.400 0.266 0.000 0.800 256 E CB -0.298 29.417 29.700 0.026 0.000 0.746 256 E HN 0.480 nan 8.360 nan 0.000 0.452 257 A N 0.841 123.776 122.820 0.192 0.000 1.877 257 A HA -0.128 4.195 4.320 0.004 0.000 0.216 257 A C 2.168 179.846 177.584 0.158 0.000 1.186 257 A CA 1.247 53.381 52.037 0.162 0.000 0.620 257 A CB -0.626 18.446 19.000 0.121 0.000 0.822 257 A HN 0.253 nan 8.150 nan 0.000 0.443 258 L N -1.981 119.332 121.223 0.151 0.000 2.093 258 L HA -0.023 4.319 4.340 0.004 0.000 0.208 258 L C 2.078 178.961 176.870 0.023 0.000 1.085 258 L CA 1.496 56.396 54.840 0.100 0.000 0.755 258 L CB -0.707 41.384 42.059 0.053 0.000 0.904 258 L HN 0.578 nan 8.230 nan 0.000 0.435 259 W N 0.104 121.350 121.300 -0.090 0.000 2.363 259 W HA -0.206 4.456 4.660 0.004 0.000 0.296 259 W C 2.675 178.984 176.519 -0.351 0.000 1.212 259 W CA 1.675 58.858 57.345 -0.270 0.000 1.260 259 W CB -0.121 28.975 29.460 -0.607 0.000 1.131 259 W HN 0.235 nan 8.180 nan 0.000 0.530 260 Q N -0.375 119.472 119.800 0.078 0.000 2.050 260 Q HA -0.277 4.065 4.340 0.004 0.000 0.202 260 Q C 2.129 178.036 176.000 -0.155 0.000 0.980 260 Q CA 1.697 57.445 55.803 -0.092 0.000 0.840 260 Q CB -0.556 28.270 28.738 0.148 0.000 0.898 260 Q HN 0.446 nan 8.270 nan 0.000 0.424 261 Q N -0.345 119.451 119.800 -0.006 0.000 2.084 261 Q HA -0.169 4.174 4.340 0.004 0.000 0.202 261 Q C 2.300 178.340 176.000 0.068 0.000 0.978 261 Q CA 1.376 57.212 55.803 0.056 0.000 0.844 261 Q CB -0.110 28.746 28.738 0.198 0.000 0.898 261 Q HN 0.426 nan 8.270 nan 0.000 0.426 262 C N 0.024 119.349 119.300 0.041 0.000 2.440 262 C HA -0.060 4.402 4.460 0.004 0.000 0.278 262 C C 2.841 177.753 174.990 -0.131 0.000 1.295 262 C CA 0.637 59.679 59.018 0.041 0.000 1.738 262 C CB -1.097 26.500 27.740 -0.239 0.000 1.987 262 C HN 0.616 nan 8.230 nan 0.000 0.492 263 A N 0.414 122.985 122.820 -0.415 0.000 1.933 263 A HA -0.117 4.205 4.320 0.004 0.000 0.218 263 A C 2.000 179.373 177.584 -0.352 0.000 1.175 263 A CA 1.522 53.116 52.037 -0.739 0.000 0.628 263 A CB -0.559 17.440 19.000 -1.668 0.000 0.814 263 A HN 0.611 nan 8.150 nan 0.000 0.444 264 I N -0.700 119.728 120.570 -0.236 0.000 2.252 264 I HA -0.240 3.932 4.170 0.004 0.000 0.245 264 I C 2.659 178.775 176.117 -0.001 0.000 1.102 264 I CA 1.052 62.293 61.300 -0.098 0.000 1.385 264 I CB -0.265 37.681 38.000 -0.090 0.000 1.064 264 I HN 0.305 nan 8.210 nan 0.000 0.414 265 Q N 0.444 120.248 119.800 0.007 0.000 2.119 265 Q HA -0.113 4.229 4.340 0.004 0.000 0.201 265 Q C 2.309 178.390 176.000 0.134 0.000 0.972 265 Q CA 1.584 57.426 55.803 0.065 0.000 0.847 265 Q CB -0.270 28.465 28.738 -0.005 0.000 0.903 265 Q HN 0.562 nan 8.270 nan 0.000 0.433 266 I N 0.352 120.996 120.570 0.124 0.000 2.252 266 I HA -0.242 3.931 4.170 0.004 0.000 0.245 266 I C 2.057 178.308 176.117 0.223 0.000 1.102 266 I CA 1.244 62.641 61.300 0.162 0.000 1.385 266 I CB -0.333 37.780 38.000 0.189 0.000 1.064 266 I HN 0.148 nan 8.210 nan 0.000 0.414 267 T N -1.041 113.659 114.554 0.243 0.000 2.746 267 T HA -0.238 4.115 4.350 0.004 0.000 0.267 267 T C 1.917 176.747 174.700 0.217 0.000 1.039 267 T CA 1.448 63.698 62.100 0.249 0.000 1.142 267 T CB -0.382 68.610 68.868 0.207 0.000 0.866 267 T HN 0.332 nan 8.240 nan 0.000 0.444 268 H N 1.781 120.897 119.070 0.075 0.000 2.319 268 H HA 0.060 4.618 4.556 0.004 0.000 0.299 268 H C 2.304 177.716 175.328 0.141 0.000 1.092 268 H CA 1.628 57.718 56.048 0.069 0.000 1.302 268 H CB -0.761 29.033 29.762 0.054 0.000 1.373 268 H HN 0.327 nan 8.280 nan 0.000 0.497 269 A N 0.514 123.440 122.820 0.177 0.000 1.902 269 A HA -0.085 4.237 4.320 0.004 0.000 0.217 269 A C 2.814 180.480 177.584 0.137 0.000 1.181 269 A CA 1.481 53.587 52.037 0.115 0.000 0.623 269 A CB -0.825 18.222 19.000 0.078 0.000 0.818 269 A HN 0.468 nan 8.150 nan 0.000 0.443 270 I N -0.472 120.182 120.570 0.140 0.000 2.226 270 I HA -0.329 3.843 4.170 0.004 0.000 0.245 270 I C 2.765 178.930 176.117 0.081 0.000 1.100 270 I CA 1.508 62.878 61.300 0.117 0.000 1.374 270 I CB -0.405 37.681 38.000 0.143 0.000 1.057 270 I HN 0.457 nan 8.210 nan 0.000 0.413 271 Q N -0.356 119.484 119.800 0.066 0.000 2.135 271 Q HA -0.237 4.106 4.340 0.004 0.000 0.204 271 Q C 2.121 178.063 176.000 -0.096 0.000 0.981 271 Q CA 1.734 57.520 55.803 -0.029 0.000 0.856 271 Q CB -0.185 28.517 28.738 -0.059 0.000 0.902 271 Q HN 0.513 nan 8.270 nan 0.000 0.425 272 Y N -0.495 119.800 120.300 -0.008 0.000 2.352 272 Y HA -0.160 4.392 4.550 0.004 0.000 0.292 272 Y C 2.173 178.071 175.900 -0.004 0.000 1.136 272 Y CA 0.624 58.700 58.100 -0.040 0.000 1.227 272 Y CB 0.012 38.397 38.460 -0.124 0.000 0.991 272 Y HN -0.083 nan 8.280 nan 0.000 0.545 273 V N -1.466 118.532 119.914 0.140 0.000 2.453 273 V HA -0.226 3.896 4.120 0.004 0.000 0.247 273 V C 2.149 178.303 176.094 0.100 0.000 1.048 273 V CA 1.324 63.707 62.300 0.138 0.000 1.049 273 V CB -0.688 31.193 31.823 0.096 0.000 0.672 273 V HN 0.195 nan 8.190 nan 0.000 0.457 274 V N -0.281 119.652 119.914 0.033 0.000 2.343 274 V HA -0.194 3.928 4.120 0.004 0.000 0.247 274 V C 2.613 178.690 176.094 -0.029 0.000 1.051 274 V CA 1.737 64.022 62.300 -0.025 0.000 1.036 274 V CB -0.571 31.240 31.823 -0.020 0.000 0.654 274 V HN 0.521 nan 8.190 nan 0.000 0.451 275 E N -0.416 119.792 120.200 0.013 0.000 2.110 275 E HA -0.200 4.153 4.350 0.004 0.000 0.193 275 E C 1.983 178.637 176.600 0.089 0.000 0.988 275 E CA 1.184 57.604 56.400 0.033 0.000 0.804 275 E CB -0.435 29.286 29.700 0.036 0.000 0.745 275 E HN 0.605 nan 8.360 nan 0.000 0.458 276 F N 1.714 121.634 119.950 -0.051 0.000 2.069 276 F HA -0.196 4.334 4.527 0.006 0.000 0.298 276 F C 2.219 177.930 175.800 -0.149 0.000 1.113 276 F CA 1.585 59.548 58.000 -0.062 0.000 1.214 276 F CB -0.709 38.264 39.000 -0.045 0.000 0.978 276 F HN -0.015 nan 8.300 nan 0.000 0.474 277 A N 0.256 122.854 122.820 -0.371 0.000 1.902 277 A HA -0.219 4.103 4.320 0.004 0.000 0.217 277 A C 2.250 179.537 177.584 -0.495 0.000 1.181 277 A CA 1.890 53.423 52.037 -0.838 0.000 0.623 277 A CB -0.770 17.444 19.000 -1.310 0.000 0.818 277 A HN 0.486 nan 8.150 nan 0.000 0.443 278 K N -0.635 119.634 120.400 -0.219 0.000 2.209 278 K HA -0.090 4.232 4.320 0.004 0.000 0.204 278 K C 1.747 178.333 176.600 -0.023 0.000 1.048 278 K CA 1.269 57.532 56.287 -0.040 0.000 0.940 278 K CB -0.111 32.384 32.500 -0.008 0.000 0.729 278 K HN 0.406 nan 8.250 nan 0.000 0.451 279 R N 0.251 120.714 120.500 -0.062 0.000 2.317 279 R HA 0.136 4.479 4.340 0.004 0.000 0.208 279 R C -0.142 176.123 176.300 -0.057 0.000 0.914 279 R CA 0.036 56.119 56.100 -0.029 0.000 1.060 279 R CB 0.404 30.713 30.300 0.015 0.000 1.015 279 R HN 0.018 nan 8.270 nan 0.000 0.498 280 I N 1.610 122.109 120.570 -0.119 0.000 2.297 280 I HA 0.057 4.229 4.170 0.004 0.000 0.291 280 I C 1.335 177.459 176.117 0.011 0.000 1.033 280 I CA 0.173 61.412 61.300 -0.102 0.000 1.253 280 I CB 1.211 39.074 38.000 -0.227 0.000 1.396 280 I HN 0.010 nan 8.210 nan 0.000 0.476 281 T N 5.031 119.592 114.554 0.011 0.000 2.665 281 T HA -0.174 4.178 4.350 0.004 0.000 0.268 281 T C 1.888 176.607 174.700 0.031 0.000 1.035 281 T CA 1.964 64.078 62.100 0.024 0.000 1.151 281 T CB -0.117 68.759 68.868 0.013 0.000 0.862 281 T HN 0.831 nan 8.240 nan 0.000 0.438 282 G N 0.165 108.981 108.800 0.027 0.000 2.432 282 G HA2 -0.150 3.813 3.960 0.004 0.000 0.219 282 G HA3 -0.150 3.813 3.960 0.004 0.000 0.219 282 G C 1.337 176.250 174.900 0.023 0.000 1.135 282 G CA 0.327 45.436 45.100 0.016 0.000 0.767 282 G HN 0.497 nan 8.290 nan 0.000 0.550 283 F N 0.948 120.850 119.950 -0.080 0.000 2.146 283 F HA 0.038 4.572 4.527 0.011 0.000 0.298 283 F C 2.458 178.224 175.800 -0.057 0.000 1.096 283 F CA 1.219 59.171 58.000 -0.080 0.000 1.275 283 F CB 0.120 39.048 39.000 -0.119 0.000 1.008 283 F HN -0.010 nan 8.300 nan 0.000 0.480 284 M N 0.082 119.755 119.600 0.122 0.000 2.557 284 M HA -0.081 4.401 4.480 0.004 0.000 0.259 284 M C 1.626 177.894 176.300 -0.054 0.000 1.086 284 M CA 1.037 56.361 55.300 0.041 0.000 1.096 284 M CB -1.214 31.442 32.600 0.094 0.000 1.424 284 M HN 0.295 nan 8.290 nan 0.000 0.488 285 E N 0.074 120.234 120.200 -0.066 0.000 2.371 285 E HA 0.098 4.451 4.350 0.004 0.000 0.194 285 E C 0.331 176.866 176.600 -0.108 0.000 1.012 285 E CA -0.040 56.319 56.400 -0.067 0.000 0.860 285 E CB 0.281 29.954 29.700 -0.045 0.000 0.811 285 E HN 0.411 nan 8.360 nan 0.000 0.502 286 L N 1.371 122.481 121.223 -0.188 0.000 2.452 286 L HA 0.094 4.436 4.340 0.004 0.000 0.267 286 L C 0.836 177.594 176.870 -0.186 0.000 1.188 286 L CA -0.911 53.801 54.840 -0.213 0.000 0.821 286 L CB 0.128 41.978 42.059 -0.349 0.000 1.102 286 L HN 0.221 nan 8.230 nan 0.000 0.470 287 C N 0.599 119.818 119.300 -0.136 0.000 2.679 287 C HA 0.022 4.485 4.460 0.004 0.000 0.417 287 C C 1.622 176.540 174.990 -0.120 0.000 1.302 287 C CA -0.551 58.406 59.018 -0.101 0.000 1.973 287 C CB 0.293 27.993 27.740 -0.068 0.000 2.715 287 C HN 1.008 nan 8.230 nan 0.000 0.628 288 Q N 1.507 121.257 119.800 -0.084 0.000 2.135 288 Q HA -0.237 4.105 4.340 0.004 0.000 0.204 288 Q C 2.346 178.310 176.000 -0.060 0.000 0.981 288 Q CA 2.201 57.962 55.803 -0.070 0.000 0.856 288 Q CB -0.296 28.419 28.738 -0.038 0.000 0.902 288 Q HN 0.957 nan 8.270 nan 0.000 0.425 289 N N 0.240 118.910 118.700 -0.050 0.000 2.069 289 N HA -0.196 4.547 4.740 0.004 0.000 0.191 289 N C 0.854 176.343 175.510 -0.034 0.000 1.031 289 N CA 1.848 54.877 53.050 -0.034 0.000 0.852 289 N CB -0.105 38.368 38.487 -0.023 0.000 1.018 289 N HN 0.268 nan 8.380 nan 0.000 0.423 290 D N 0.545 120.908 120.400 -0.061 0.000 2.224 290 D HA -0.062 4.580 4.640 0.004 0.000 0.205 290 D C 2.026 178.256 176.300 -0.116 0.000 0.965 290 D CA 0.597 54.556 54.000 -0.069 0.000 0.852 290 D CB -0.200 40.547 40.800 -0.089 0.000 0.947 290 D HN 0.457 nan 8.370 nan 0.000 0.494 291 Q N -0.043 119.636 119.800 -0.201 0.000 2.050 291 Q HA -0.111 4.232 4.340 0.004 0.000 0.202 291 Q C 2.100 178.149 176.000 0.080 0.000 0.980 291 Q CA 0.736 56.387 55.803 -0.254 0.000 0.840 291 Q CB 0.095 28.686 28.738 -0.245 0.000 0.898 291 Q HN 0.270 nan 8.270 nan 0.000 0.424 292 I N 0.691 121.283 120.570 0.038 0.000 2.226 292 I HA -0.257 3.915 4.170 0.004 0.000 0.245 292 I C 2.277 178.427 176.117 0.055 0.000 1.100 292 I CA 1.377 62.709 61.300 0.053 0.000 1.374 292 I CB -0.958 37.049 38.000 0.011 0.000 1.057 292 I HN 0.288 nan 8.210 nan 0.000 0.413 293 L N -0.021 121.229 121.223 0.045 0.000 2.046 293 L HA -0.214 4.128 4.340 0.004 0.000 0.208 293 L C 2.640 179.566 176.870 0.092 0.000 1.077 293 L CA 1.165 56.045 54.840 0.067 0.000 0.747 293 L CB -0.486 41.624 42.059 0.085 0.000 0.896 293 L HN 0.201 nan 8.230 nan 0.000 0.432 294 L N -0.723 120.566 121.223 0.110 0.000 2.046 294 L HA -0.239 4.104 4.340 0.004 0.000 0.208 294 L C 2.486 179.451 176.870 0.158 0.000 1.077 294 L CA 1.202 56.134 54.840 0.153 0.000 0.747 294 L CB -0.393 41.807 42.059 0.236 0.000 0.896 294 L HN 0.281 nan 8.230 nan 0.000 0.432 295 L N -0.275 121.054 121.223 0.177 0.000 2.072 295 L HA -0.204 4.139 4.340 0.004 0.000 0.205 295 L C 2.705 179.606 176.870 0.051 0.000 1.079 295 L CA 1.210 56.114 54.840 0.107 0.000 0.752 295 L CB -0.392 41.732 42.059 0.108 0.000 0.906 295 L HN 0.223 nan 8.230 nan 0.000 0.436 296 K N 0.150 120.570 120.400 0.034 0.000 2.057 296 K HA -0.193 4.129 4.320 0.004 0.000 0.207 296 K C 2.248 178.863 176.600 0.025 0.000 1.049 296 K CA 1.851 58.128 56.287 -0.017 0.000 0.931 296 K CB -0.014 32.470 32.500 -0.028 0.000 0.714 296 K HN 0.342 nan 8.250 nan 0.000 0.440 297 S N -1.534 114.206 115.700 0.068 0.000 2.470 297 S HA 0.044 4.516 4.470 0.004 0.000 0.225 297 S C 1.715 176.366 174.600 0.085 0.000 1.006 297 S CA 0.571 58.826 58.200 0.091 0.000 0.934 297 S CB 0.584 63.845 63.200 0.102 0.000 0.778 297 S HN 0.408 nan 8.310 nan 0.000 0.517 298 G N 0.393 109.238 108.800 0.075 0.000 3.228 298 G HA2 0.081 4.043 3.960 0.004 0.000 0.245 298 G HA3 0.081 4.043 3.960 0.004 0.000 0.245 298 G C 1.358 176.290 174.900 0.055 0.000 1.051 298 G CA 0.323 45.457 45.100 0.058 0.000 0.809 298 G HN 0.678 nan 8.290 nan 0.000 0.531 299 C N -0.287 119.053 119.300 0.066 0.000 2.413 299 C HA -0.023 4.439 4.460 0.004 0.000 0.276 299 C C 2.471 177.505 174.990 0.072 0.000 1.248 299 C CA 0.845 59.902 59.018 0.066 0.000 1.742 299 C CB -1.180 26.596 27.740 0.060 0.000 2.017 299 C HN 0.233 nan 8.230 nan 0.000 0.481 300 L N 1.607 122.889 121.223 0.099 0.000 2.141 300 L HA -0.024 4.319 4.340 0.004 0.000 0.209 300 L C 2.720 179.578 176.870 -0.020 0.000 1.094 300 L CA 1.804 56.669 54.840 0.040 0.000 0.763 300 L CB -0.850 41.213 42.059 0.008 0.000 0.908 300 L HN 0.422 nan 8.230 nan 0.000 0.437 301 E N -1.304 118.887 120.200 -0.015 0.000 2.106 301 E HA -0.180 4.173 4.350 0.004 0.000 0.192 301 E C 2.150 178.721 176.600 -0.049 0.000 0.984 301 E CA 1.400 57.765 56.400 -0.059 0.000 0.806 301 E CB -0.126 29.541 29.700 -0.055 0.000 0.750 301 E HN 0.374 nan 8.360 nan 0.000 0.458 302 V N 0.986 120.892 119.914 -0.013 0.000 2.427 302 V HA -0.199 3.923 4.120 0.004 0.000 0.248 302 V C 2.354 178.449 176.094 0.002 0.000 1.051 302 V CA 1.095 63.393 62.300 -0.003 0.000 1.048 302 V CB -0.267 31.579 31.823 0.040 0.000 0.666 302 V HN 0.116 nan 8.190 nan 0.000 0.456 303 V N -0.103 119.816 119.914 0.009 0.000 2.332 303 V HA -0.254 3.869 4.120 0.004 0.000 0.248 303 V C 2.403 178.510 176.094 0.021 0.000 1.055 303 V CA 2.133 64.442 62.300 0.015 0.000 1.038 303 V CB -0.572 31.264 31.823 0.021 0.000 0.651 303 V HN 0.521 nan 8.190 nan 0.000 0.450 304 L N -0.073 121.149 121.223 -0.002 0.000 2.046 304 L HA -0.111 4.231 4.340 0.004 0.000 0.208 304 L C 2.344 179.298 176.870 0.140 0.000 1.077 304 L CA 1.859 56.709 54.840 0.016 0.000 0.747 304 L CB -0.542 41.450 42.059 -0.111 0.000 0.896 304 L HN 0.133 nan 8.230 nan 0.000 0.432 305 V N -0.131 119.868 119.914 0.142 0.000 2.343 305 V HA -0.275 3.847 4.120 0.004 0.000 0.247 305 V C 2.719 178.919 176.094 0.176 0.000 1.051 305 V CA 2.070 64.523 62.300 0.256 0.000 1.036 305 V CB -0.664 31.271 31.823 0.188 0.000 0.654 305 V HN 0.451 nan 8.190 nan 0.000 0.451 306 R N -0.673 119.887 120.500 0.099 0.000 2.120 306 R HA -0.127 4.215 4.340 0.004 0.000 0.234 306 R C 2.336 178.689 176.300 0.088 0.000 1.123 306 R CA 1.655 57.801 56.100 0.075 0.000 0.975 306 R CB -0.392 29.913 30.300 0.009 0.000 0.866 306 R HN 0.472 nan 8.270 nan 0.000 0.446 307 M N 0.357 120.011 119.600 0.090 0.000 2.202 307 M HA -0.230 4.253 4.480 0.004 0.000 0.262 307 M C 1.706 178.068 176.300 0.105 0.000 1.063 307 M CA 1.569 56.923 55.300 0.091 0.000 1.097 307 M CB -0.164 32.485 32.600 0.082 0.000 1.382 307 M HN 0.284 nan 8.290 nan 0.000 0.413 308 C N 0.238 119.597 119.300 0.097 0.000 2.419 308 C HA -0.100 4.363 4.460 0.004 0.000 0.281 308 C C 2.459 177.534 174.990 0.142 0.000 1.336 308 C CA 0.768 59.826 59.018 0.067 0.000 1.770 308 C CB -1.488 26.255 27.740 0.005 0.000 1.929 308 C HN 0.565 nan 8.230 nan 0.000 0.509 309 R N 1.126 121.708 120.500 0.137 0.000 2.148 309 R HA 0.013 4.355 4.340 0.004 0.000 0.227 309 R C 1.519 177.925 176.300 0.175 0.000 1.103 309 R CA 1.315 57.504 56.100 0.147 0.000 0.983 309 R CB -0.181 30.196 30.300 0.128 0.000 0.874 309 R HN 0.460 nan 8.270 nan 0.000 0.451 310 A N 0.319 123.234 122.820 0.159 0.000 2.827 310 A HA 0.249 4.572 4.320 0.004 0.000 0.300 310 A C -0.693 177.022 177.584 0.219 0.000 1.237 310 A CA -0.453 51.656 52.037 0.120 0.000 0.964 310 A CB -0.062 18.894 19.000 -0.073 0.000 1.143 310 A HN 0.203 nan 8.150 nan 0.000 0.554 311 F N 0.630 120.662 119.950 0.137 0.000 2.529 311 F HA 0.536 5.066 4.527 0.005 0.000 0.320 311 F C -0.577 175.250 175.800 0.045 0.000 1.118 311 F CA -1.035 56.989 58.000 0.040 0.000 0.915 311 F CB 1.476 40.409 39.000 -0.111 0.000 1.161 311 F HN 0.148 nan 8.300 nan 0.000 0.445 312 N N 7.591 125.846 118.700 -0.742 0.000 2.485 312 N HA 0.330 5.072 4.740 0.004 0.000 0.243 312 N C -2.126 172.777 175.510 -1.013 0.000 0.987 312 N CA -2.680 49.774 53.050 -0.992 0.000 0.940 312 N CB 1.511 39.029 38.487 -1.616 0.000 1.122 312 N HN 0.333 nan 8.380 nan 0.000 0.509 313 P HA -0.038 nan 4.420 nan 0.000 0.237 313 P C 1.142 178.294 177.300 -0.246 0.000 1.178 313 P CA 0.588 63.593 63.100 -0.159 0.000 0.766 313 P CB 0.611 32.356 31.700 0.075 0.000 0.876 314 L N 0.284 121.240 121.223 -0.444 0.000 2.209 314 L HA -0.016 4.327 4.340 0.004 0.000 0.207 314 L C 1.661 178.340 176.870 -0.319 0.000 1.094 314 L CA 1.422 56.056 54.840 -0.343 0.000 0.790 314 L CB -0.631 41.193 42.059 -0.391 0.000 0.932 314 L HN 0.163 nan 8.230 nan 0.000 0.447 315 N N -2.502 115.932 118.700 -0.445 0.000 2.170 315 N HA -0.033 4.709 4.740 0.004 0.000 0.222 315 N C -0.177 175.165 175.510 -0.280 0.000 1.218 315 N CA -0.267 52.596 53.050 -0.310 0.000 0.889 315 N CB -0.205 38.093 38.487 -0.315 0.000 1.083 315 N HN -0.036 nan 8.380 nan 0.000 0.520 316 N N 0.599 119.061 118.700 -0.396 0.000 2.708 316 N HA -0.141 4.602 4.740 0.004 0.000 0.255 316 N C -1.027 174.238 175.510 -0.408 0.000 1.046 316 N CA 1.537 54.371 53.050 -0.360 0.000 0.715 316 N CB -1.724 36.815 38.487 0.087 0.000 0.895 316 N HN 0.773 nan 8.380 nan 0.000 0.545 317 T N -3.938 110.165 114.554 -0.751 0.000 2.908 317 T HA 0.754 5.106 4.350 0.004 0.000 0.290 317 T C -0.103 174.313 174.700 -0.473 0.000 1.034 317 T CA -0.824 61.054 62.100 -0.370 0.000 1.010 317 T CB 2.983 71.769 68.868 -0.137 0.000 1.068 317 T HN 0.010 nan 8.240 nan 0.000 0.481 318 V N 2.180 122.029 119.914 -0.109 0.000 2.823 318 V HA 0.649 4.772 4.120 0.004 0.000 0.312 318 V C -0.893 175.098 176.094 -0.172 0.000 1.072 318 V CA -1.334 60.930 62.300 -0.060 0.000 0.937 318 V CB 1.830 33.711 31.823 0.097 0.000 1.013 318 V HN 1.022 nan 8.190 nan 0.000 0.430 319 L N 6.044 126.960 121.223 -0.511 0.000 2.418 319 L HA 0.461 4.804 4.340 0.004 0.000 0.274 319 L C -0.994 175.858 176.870 -0.030 0.000 1.135 319 L CA 0.663 55.126 54.840 -0.628 0.000 0.870 319 L CB 0.114 41.660 42.059 -0.855 0.000 1.154 319 L HN 0.610 nan 8.230 nan 0.000 0.462 320 F N 4.497 124.421 119.950 -0.043 0.000 2.585 320 F HA 0.337 4.867 4.527 0.004 0.000 0.319 320 F C 0.302 176.228 175.800 0.209 0.000 1.165 320 F CA -0.599 57.474 58.000 0.122 0.000 0.949 320 F CB 0.916 40.028 39.000 0.187 0.000 1.218 320 F HN 0.750 nan 8.300 nan 0.000 0.453 321 E N 4.202 124.180 120.200 -0.372 0.000 2.297 321 E HA -0.238 4.114 4.350 0.004 0.000 0.228 321 E C 1.022 177.671 176.600 0.083 0.000 1.213 321 E CA 0.951 57.252 56.400 -0.166 0.000 0.712 321 E CB -1.358 28.235 29.700 -0.178 0.000 1.202 321 E HN 1.343 nan 8.360 nan 0.000 0.376 322 G N -0.504 108.334 108.800 0.062 0.000 2.241 322 G HA2 -0.333 3.629 3.960 0.004 0.000 0.244 322 G HA3 -0.333 3.629 3.960 0.004 0.000 0.244 322 G C 0.245 175.086 174.900 -0.098 0.000 0.998 322 G CA 0.788 45.908 45.100 0.034 0.000 0.621 322 G HN 0.292 nan 8.290 nan 0.000 0.519 323 K N -1.130 119.139 120.400 -0.218 0.000 2.495 323 K HA 0.593 4.916 4.320 0.004 0.000 0.268 323 K C -1.244 175.172 176.600 -0.307 0.000 1.008 323 K CA -1.044 55.007 56.287 -0.393 0.000 0.882 323 K CB 1.431 33.420 32.500 -0.852 0.000 1.443 323 K HN 0.015 nan 8.250 nan 0.000 0.447 324 Y N 0.063 120.241 120.300 -0.203 0.000 2.304 324 Y HA 0.475 5.028 4.550 0.004 0.000 0.328 324 Y C 0.835 176.774 175.900 0.065 0.000 1.123 324 Y CA 0.212 58.278 58.100 -0.056 0.000 1.218 324 Y CB 1.644 40.031 38.460 -0.122 0.000 1.207 324 Y HN 0.660 nan 8.280 nan 0.000 0.495 325 G N 0.632 109.583 108.800 0.252 0.000 2.667 325 G HA2 0.535 4.497 3.960 0.004 0.000 0.298 325 G HA3 0.535 4.497 3.960 0.004 0.000 0.298 325 G C -0.505 174.496 174.900 0.168 0.000 1.377 325 G CA -0.617 44.594 45.100 0.184 0.000 0.964 325 G HN 0.887 nan 8.290 nan 0.000 0.493 326 G N 0.167 109.030 108.800 0.106 0.000 2.588 326 G HA2 0.483 4.445 3.960 0.004 0.000 0.281 326 G HA3 0.483 4.445 3.960 0.004 0.000 0.281 326 G C 1.301 176.341 174.900 0.232 0.000 1.236 326 G CA 0.079 45.312 45.100 0.222 0.000 0.969 326 G HN 0.968 nan 8.290 nan 0.000 0.504 327 M N -0.465 119.267 119.600 0.220 0.000 2.346 327 M HA -0.111 4.372 4.480 0.004 0.000 0.263 327 M C 2.127 178.419 176.300 -0.013 0.000 1.064 327 M CA 2.304 57.587 55.300 -0.030 0.000 1.083 327 M CB -0.840 31.600 32.600 -0.267 0.000 1.399 327 M HN 0.683 nan 8.290 nan 0.000 0.435 328 Q N 0.657 120.440 119.800 -0.028 0.000 2.364 328 Q HA -0.119 4.223 4.340 0.004 0.000 0.207 328 Q C 2.079 177.997 176.000 -0.137 0.000 0.970 328 Q CA 1.498 57.269 55.803 -0.053 0.000 0.888 328 Q CB -0.748 27.979 28.738 -0.018 0.000 0.951 328 Q HN 0.827 nan 8.270 nan 0.000 0.469 329 M N -0.160 119.266 119.600 -0.289 0.000 2.394 329 M HA 0.024 4.506 4.480 0.004 0.000 0.264 329 M C 0.060 175.891 176.300 -0.782 0.000 1.073 329 M CA 1.142 56.104 55.300 -0.563 0.000 1.111 329 M CB 0.259 32.346 32.600 -0.855 0.000 1.401 329 M HN 0.165 nan 8.290 nan 0.000 0.448 330 F N 0.231 120.000 119.950 -0.302 0.000 2.639 330 F HA 0.314 4.844 4.527 0.005 0.000 0.300 330 F C 1.763 177.429 175.800 -0.223 0.000 1.109 330 F CA -0.165 57.628 58.000 -0.346 0.000 1.335 330 F CB -0.508 38.232 39.000 -0.433 0.000 1.014 330 F HN 0.137 nan 8.300 nan 0.000 0.537 331 K N 1.404 121.777 120.400 -0.046 0.000 2.074 331 K HA -0.241 4.081 4.320 0.004 0.000 0.209 331 K C 2.240 178.848 176.600 0.014 0.000 1.048 331 K CA 1.579 57.858 56.287 -0.012 0.000 0.926 331 K CB -0.184 32.309 32.500 -0.012 0.000 0.713 331 K HN 0.283 nan 8.250 nan 0.000 0.444 332 A N 1.078 123.906 122.820 0.015 0.000 2.131 332 A HA -0.100 4.223 4.320 0.004 0.000 0.220 332 A C 1.986 179.624 177.584 0.090 0.000 1.158 332 A CA 1.063 53.135 52.037 0.057 0.000 0.665 332 A CB -0.470 18.566 19.000 0.061 0.000 0.795 332 A HN 0.361 nan 8.150 nan 0.000 0.460 333 L N -1.188 120.049 121.223 0.024 0.000 2.201 333 L HA -0.010 4.333 4.340 0.004 0.000 0.212 333 L C 1.830 178.812 176.870 0.187 0.000 1.105 333 L CA 0.700 55.545 54.840 0.009 0.000 0.775 333 L CB -0.642 41.262 42.059 -0.259 0.000 0.913 333 L HN 0.595 nan 8.230 nan 0.000 0.440 334 G N 0.061 108.932 108.800 0.118 0.000 2.249 334 G HA2 -0.271 3.691 3.960 0.004 0.000 0.273 334 G HA3 -0.271 3.691 3.960 0.004 0.000 0.273 334 G C 0.307 175.282 174.900 0.124 0.000 1.036 334 G CA 0.507 45.685 45.100 0.130 0.000 0.824 334 G HN 0.375 nan 8.290 nan 0.000 0.504 335 S N -0.383 115.353 115.700 0.061 0.000 2.569 335 S HA 0.271 4.743 4.470 0.004 0.000 0.215 335 S C 0.764 175.335 174.600 -0.049 0.000 1.096 335 S CA -0.173 58.047 58.200 0.033 0.000 1.183 335 S CB 0.703 63.936 63.200 0.054 0.000 1.324 335 S HN 0.231 nan 8.310 nan 0.000 0.421 336 D N 2.885 123.260 120.400 -0.042 0.000 2.221 336 D HA -0.158 4.485 4.640 0.004 0.000 0.204 336 D C 1.837 178.084 176.300 -0.088 0.000 0.982 336 D CA 1.398 55.349 54.000 -0.080 0.000 0.857 336 D CB -0.004 40.766 40.800 -0.049 0.000 0.934 336 D HN 0.606 nan 8.370 nan 0.000 0.475 337 D N 0.451 120.823 120.400 -0.047 0.000 2.144 337 D HA -0.148 4.494 4.640 0.004 0.000 0.200 337 D C 2.198 178.467 176.300 -0.052 0.000 0.978 337 D CA 0.336 54.315 54.000 -0.035 0.000 0.833 337 D CB -0.727 40.070 40.800 -0.006 0.000 0.961 337 D HN 0.223 nan 8.370 nan 0.000 0.470 338 L N 0.930 122.115 121.223 -0.063 0.000 2.056 338 L HA -0.088 4.254 4.340 0.004 0.000 0.207 338 L C 2.357 179.137 176.870 -0.149 0.000 1.078 338 L CA 1.219 56.013 54.840 -0.077 0.000 0.749 338 L CB -0.488 41.530 42.059 -0.069 0.000 0.901 338 L HN -0.084 nan 8.230 nan 0.000 0.433 339 V N 0.215 119.978 119.914 -0.251 0.000 2.343 339 V HA -0.307 3.815 4.120 0.004 0.000 0.247 339 V C 2.270 178.126 176.094 -0.395 0.000 1.051 339 V CA 2.271 64.304 62.300 -0.445 0.000 1.036 339 V CB -1.023 30.458 31.823 -0.570 0.000 0.654 339 V HN 0.550 nan 8.190 nan 0.000 0.451 340 N N -0.343 118.215 118.700 -0.236 0.000 2.120 340 N HA -0.176 4.567 4.740 0.004 0.000 0.188 340 N C 1.886 177.398 175.510 0.005 0.000 1.024 340 N CA 1.337 54.325 53.050 -0.104 0.000 0.852 340 N CB -0.073 38.380 38.487 -0.057 0.000 1.003 340 N HN 0.567 nan 8.380 nan 0.000 0.424 341 E N 0.488 120.684 120.200 -0.006 0.000 2.106 341 E HA -0.127 4.225 4.350 0.004 0.000 0.192 341 E C 2.003 178.652 176.600 0.082 0.000 0.984 341 E CA 0.808 57.230 56.400 0.037 0.000 0.806 341 E CB -0.052 29.656 29.700 0.013 0.000 0.750 341 E HN 0.399 nan 8.360 nan 0.000 0.458 342 A N 1.066 123.928 122.820 0.070 0.000 1.898 342 A HA -0.139 4.183 4.320 0.004 0.000 0.216 342 A C 1.862 179.579 177.584 0.222 0.000 1.181 342 A CA 0.981 53.098 52.037 0.133 0.000 0.620 342 A CB -0.571 18.486 19.000 0.095 0.000 0.819 342 A HN 0.112 nan 8.150 nan 0.000 0.442 343 F N 0.931 120.834 119.950 -0.078 0.000 2.186 343 F HA -0.101 4.429 4.527 0.004 0.000 0.299 343 F C 2.015 177.705 175.800 -0.185 0.000 1.090 343 F CA 1.073 58.990 58.000 -0.137 0.000 1.307 343 F CB -0.677 38.385 39.000 0.103 0.000 1.019 343 F HN 0.239 nan 8.300 nan 0.000 0.489 344 D N -0.584 119.899 120.400 0.139 0.000 2.117 344 D HA -0.209 4.433 4.640 0.004 0.000 0.197 344 D C 2.182 178.482 176.300 -0.000 0.000 0.987 344 D CA 1.024 55.063 54.000 0.066 0.000 0.829 344 D CB -0.744 40.106 40.800 0.084 0.000 0.961 344 D HN 0.241 nan 8.370 nan 0.000 0.460 345 F N 1.780 121.679 119.950 -0.085 0.000 2.102 345 F HA -0.133 4.397 4.527 0.005 0.000 0.298 345 F C 2.195 177.884 175.800 -0.185 0.000 1.105 345 F CA 1.580 59.522 58.000 -0.096 0.000 1.239 345 F CB -0.384 38.578 39.000 -0.064 0.000 0.991 345 F HN -0.062 nan 8.300 nan 0.000 0.474 346 A N 0.544 123.101 122.820 -0.438 0.000 1.883 346 A HA -0.270 4.053 4.320 0.004 0.000 0.217 346 A C 2.345 179.519 177.584 -0.684 0.000 1.186 346 A CA 2.038 53.620 52.037 -0.758 0.000 0.624 346 A CB -1.011 17.189 19.000 -1.334 0.000 0.822 346 A HN 0.510 nan 8.150 nan 0.000 0.444 347 K N -0.530 119.528 120.400 -0.570 0.000 2.063 347 K HA -0.253 4.069 4.320 0.004 0.000 0.208 347 K C 1.941 178.442 176.600 -0.165 0.000 1.048 347 K CA 1.897 58.089 56.287 -0.159 0.000 0.928 347 K CB -0.260 32.242 32.500 0.004 0.000 0.713 347 K HN 0.439 nan 8.250 nan 0.000 0.442 348 N N 0.487 119.041 118.700 -0.243 0.000 2.142 348 N HA -0.145 4.597 4.740 0.004 0.000 0.186 348 N C 1.668 177.000 175.510 -0.297 0.000 1.023 348 N CA 0.836 53.750 53.050 -0.226 0.000 0.852 348 N CB -0.116 38.252 38.487 -0.200 0.000 0.998 348 N HN 0.188 nan 8.380 nan 0.000 0.424 349 L N 0.004 120.932 121.223 -0.492 0.000 2.109 349 L HA -0.030 4.313 4.340 0.004 0.000 0.207 349 L C 2.034 178.767 176.870 -0.229 0.000 1.086 349 L CA 1.269 55.848 54.840 -0.434 0.000 0.760 349 L CB -0.721 40.966 42.059 -0.619 0.000 0.910 349 L HN 0.235 nan 8.230 nan 0.000 0.437 350 C N -0.651 118.545 119.300 -0.175 0.000 2.419 350 C HA -0.125 4.338 4.460 0.004 0.000 0.281 350 C C 3.106 178.080 174.990 -0.027 0.000 1.336 350 C CA 1.009 60.001 59.018 -0.043 0.000 1.770 350 C CB -1.394 26.375 27.740 0.048 0.000 1.929 350 C HN 0.790 nan 8.230 nan 0.000 0.509 351 S N 0.689 116.353 115.700 -0.059 0.000 2.442 351 S HA -0.033 4.439 4.470 0.004 0.000 0.236 351 S C 1.457 176.033 174.600 -0.039 0.000 1.007 351 S CA 1.178 59.355 58.200 -0.038 0.000 0.965 351 S CB -0.624 62.545 63.200 -0.052 0.000 0.773 351 S HN 0.687 nan 8.310 nan 0.000 0.504 352 L N 0.335 121.515 121.223 -0.073 0.000 2.492 352 L HA 0.162 4.504 4.340 0.004 0.000 0.223 352 L C 0.702 177.581 176.870 0.014 0.000 1.132 352 L CA 0.189 54.977 54.840 -0.087 0.000 0.850 352 L CB -0.795 41.150 42.059 -0.190 0.000 0.966 352 L HN 0.347 nan 8.230 nan 0.000 0.454 353 Q N 0.975 120.800 119.800 0.042 0.000 2.439 353 Q HA -0.189 4.154 4.340 0.004 0.000 0.325 353 Q C -0.426 175.680 176.000 0.177 0.000 1.372 353 Q CA 0.245 56.107 55.803 0.099 0.000 0.909 353 Q CB -1.735 27.063 28.738 0.100 0.000 1.167 353 Q HN 0.474 nan 8.270 nan 0.000 0.418 354 L N 0.562 121.850 121.223 0.108 0.000 2.439 354 L HA 0.212 4.555 4.340 0.004 0.000 0.269 354 L C 1.457 178.388 176.870 0.101 0.000 1.179 354 L CA 0.264 55.177 54.840 0.123 0.000 0.828 354 L CB 0.380 42.454 42.059 0.024 0.000 1.106 354 L HN 0.280 nan 8.230 nan 0.000 0.467 355 T N -2.292 112.322 114.554 0.101 0.000 2.847 355 T HA 0.145 4.497 4.350 0.004 0.000 0.279 355 T C 0.930 175.650 174.700 0.032 0.000 0.984 355 T CA -0.819 61.312 62.100 0.052 0.000 0.988 355 T CB 1.354 70.241 68.868 0.032 0.000 1.040 355 T HN 0.524 nan 8.240 nan 0.000 0.528 356 E N 0.551 120.768 120.200 0.027 0.000 2.153 356 E HA -0.134 4.218 4.350 0.004 0.000 0.194 356 E C 2.001 178.534 176.600 -0.111 0.000 0.988 356 E CA 1.308 57.706 56.400 -0.002 0.000 0.811 356 E CB -0.071 29.684 29.700 0.092 0.000 0.746 356 E HN 0.787 nan 8.360 nan 0.000 0.466 357 E N 0.569 120.751 120.200 -0.030 0.000 2.072 357 E HA -0.166 4.186 4.350 0.004 0.000 0.191 357 E C 2.003 178.595 176.600 -0.013 0.000 0.985 357 E CA 0.819 57.208 56.400 -0.020 0.000 0.801 357 E CB -0.050 29.665 29.700 0.025 0.000 0.750 357 E HN 0.345 nan 8.360 nan 0.000 0.452 358 E N 0.688 120.900 120.200 0.019 0.000 2.072 358 E HA -0.139 4.213 4.350 0.004 0.000 0.191 358 E C 2.127 178.768 176.600 0.068 0.000 0.985 358 E CA 0.733 57.169 56.400 0.059 0.000 0.801 358 E CB -0.041 29.705 29.700 0.078 0.000 0.750 358 E HN 0.255 nan 8.360 nan 0.000 0.452 359 I N 1.169 121.738 120.570 -0.003 0.000 2.286 359 I HA -0.261 3.912 4.170 0.004 0.000 0.248 359 I C 2.538 178.596 176.117 -0.098 0.000 1.115 359 I CA 0.817 62.122 61.300 0.008 0.000 1.392 359 I CB -0.320 37.657 38.000 -0.037 0.000 1.065 359 I HN 0.093 nan 8.210 nan 0.000 0.418 360 A N 1.194 123.800 122.820 -0.357 0.000 1.865 360 A HA -0.181 4.141 4.320 0.004 0.000 0.217 360 A C 2.294 179.935 177.584 0.095 0.000 1.191 360 A CA 1.565 53.436 52.037 -0.277 0.000 0.623 360 A CB -0.911 17.933 19.000 -0.260 0.000 0.826 360 A HN 0.366 nan 8.150 nan 0.000 0.444 361 L N -2.251 119.031 121.223 0.098 0.000 2.056 361 L HA -0.127 4.215 4.340 0.004 0.000 0.207 361 L C 2.503 179.486 176.870 0.188 0.000 1.078 361 L CA 1.501 56.429 54.840 0.146 0.000 0.749 361 L CB -0.554 41.589 42.059 0.140 0.000 0.901 361 L HN 0.483 nan 8.230 nan 0.000 0.433 362 F N 1.214 121.208 119.950 0.073 0.000 2.134 362 F HA -0.252 4.278 4.527 0.005 0.000 0.299 362 F C 2.854 178.716 175.800 0.104 0.000 1.097 362 F CA 1.457 59.520 58.000 0.105 0.000 1.264 362 F CB -0.532 38.532 39.000 0.107 0.000 1.001 362 F HN 0.147 nan 8.300 nan 0.000 0.479 363 S N -0.341 115.359 115.700 0.000 0.000 2.399 363 S HA -0.212 4.260 4.470 0.004 0.000 0.231 363 S C 2.246 176.881 174.600 0.058 0.000 1.022 363 S CA 1.340 59.501 58.200 -0.064 0.000 0.983 363 S CB -1.381 61.828 63.200 0.015 0.000 0.803 363 S HN 0.558 nan 8.310 nan 0.000 0.480 364 S N 2.401 118.206 115.700 0.175 0.000 2.402 364 S HA 0.190 4.662 4.470 0.004 0.000 0.229 364 S C 2.056 176.620 174.600 -0.060 0.000 1.021 364 S CA 0.673 58.938 58.200 0.107 0.000 0.974 364 S CB -0.839 62.397 63.200 0.060 0.000 0.800 364 S HN 0.797 nan 8.310 nan 0.000 0.484 365 A N 1.301 124.025 122.820 -0.159 0.000 1.968 365 A HA 0.176 4.499 4.320 0.004 0.000 0.217 365 A C 2.339 179.786 177.584 -0.227 0.000 1.169 365 A CA 1.264 53.115 52.037 -0.311 0.000 0.638 365 A CB -0.906 17.741 19.000 -0.589 0.000 0.812 365 A HN 0.439 nan 8.150 nan 0.000 0.446 366 V N -0.296 119.451 119.914 -0.278 0.000 2.358 366 V HA -0.210 3.913 4.120 0.004 0.000 0.246 366 V C 2.470 178.512 176.094 -0.086 0.000 1.047 366 V CA 1.938 64.102 62.300 -0.226 0.000 1.035 366 V CB -0.626 30.987 31.823 -0.350 0.000 0.658 366 V HN 0.613 nan 8.190 nan 0.000 0.452 367 L N -0.068 121.129 121.223 -0.044 0.000 2.044 367 L HA 0.098 4.440 4.340 0.004 0.000 0.205 367 L C 1.351 178.255 176.870 0.056 0.000 1.075 367 L CA 1.770 56.624 54.840 0.023 0.000 0.747 367 L CB -0.243 41.836 42.059 0.034 0.000 0.903 367 L HN 0.219 nan 8.230 nan 0.000 0.435 368 I N 0.740 121.326 120.570 0.026 0.000 2.204 368 I HA 0.080 4.252 4.170 0.004 0.000 0.291 368 I C 0.195 176.310 176.117 -0.003 0.000 1.153 368 I CA 0.032 61.357 61.300 0.041 0.000 1.546 368 I CB -0.410 37.606 38.000 0.027 0.000 1.490 368 I HN 0.125 nan 8.210 nan 0.000 0.697 369 S N 5.913 121.626 115.700 0.021 0.000 2.438 369 S HA 0.410 4.883 4.470 0.004 0.000 0.316 369 S C -1.266 173.351 174.600 0.028 0.000 1.084 369 S CA -1.552 56.662 58.200 0.024 0.000 1.107 369 S CB 1.107 64.325 63.200 0.029 0.000 0.981 369 S HN 0.296 nan 8.310 nan 0.000 0.466 370 P HA 0.077 nan 4.420 nan 0.000 0.237 370 P C 0.034 177.344 177.300 0.016 0.000 1.178 370 P CA 0.516 63.628 63.100 0.021 0.000 0.766 370 P CB 0.162 31.877 31.700 0.024 0.000 0.876 371 D N -0.516 119.896 120.400 0.021 0.000 2.339 371 D HA 0.042 4.684 4.640 0.004 0.000 0.217 371 D C 0.647 176.946 176.300 -0.003 0.000 1.050 371 D CA 0.098 54.103 54.000 0.008 0.000 0.856 371 D CB 0.210 41.020 40.800 0.017 0.000 0.922 371 D HN 0.090 nan 8.370 nan 0.000 0.518 372 R N 1.376 121.885 120.500 0.015 0.000 2.570 372 R HA 0.310 4.653 4.340 0.004 0.000 0.277 372 R C 0.365 176.662 176.300 -0.004 0.000 1.039 372 R CA -0.212 55.904 56.100 0.026 0.000 1.065 372 R CB 0.177 30.515 30.300 0.062 0.000 0.964 372 R HN -0.047 nan 8.270 nan 0.000 0.428 373 A N 2.104 124.898 122.820 -0.043 0.000 2.483 373 A HA 0.167 4.489 4.320 0.004 0.000 0.238 373 A C -0.058 177.485 177.584 -0.068 0.000 1.070 373 A CA 0.170 52.053 52.037 -0.258 0.000 0.770 373 A CB -0.330 18.373 19.000 -0.496 0.000 1.008 373 A HN 0.911 nan 8.150 nan 0.000 0.497 374 W N -1.121 120.181 121.300 0.003 0.000 1.839 374 W HA -0.221 4.434 4.660 -0.010 0.000 0.248 374 W C 0.185 176.699 176.519 -0.008 0.000 0.999 374 W CA 0.126 57.470 57.345 -0.002 0.000 0.444 374 W CB -2.290 27.169 29.460 -0.002 0.000 2.008 374 W HN 0.527 nan 8.180 nan 0.000 1.324 375 L N 1.844 123.153 121.223 0.144 0.000 2.540 375 L HA -0.074 4.269 4.340 0.004 0.000 0.276 375 L C 1.833 178.740 176.870 0.061 0.000 1.212 375 L CA 0.177 55.066 54.840 0.082 0.000 0.893 375 L CB 0.107 42.188 42.059 0.037 0.000 1.138 375 L HN 0.082 nan 8.230 nan 0.000 0.491 376 L N 2.391 123.642 121.223 0.046 0.000 2.209 376 L HA 0.003 4.345 4.340 0.004 0.000 0.207 376 L C 0.709 177.585 176.870 0.009 0.000 1.094 376 L CA 1.029 55.888 54.840 0.032 0.000 0.790 376 L CB -0.040 42.032 42.059 0.023 0.000 0.932 376 L HN 0.662 nan 8.230 nan 0.000 0.447 377 E N -0.024 120.173 120.200 -0.004 0.000 3.568 377 E HA 0.118 4.471 4.350 0.004 0.000 0.213 377 E C -1.740 174.850 176.600 -0.016 0.000 1.197 377 E CA -1.254 55.138 56.400 -0.014 0.000 1.126 377 E CB 0.860 30.545 29.700 -0.025 0.000 1.285 377 E HN 0.126 nan 8.360 nan 0.000 0.418 378 P HA -0.200 nan 4.420 nan 0.000 0.218 378 P C 1.073 178.368 177.300 -0.007 0.000 1.148 378 P CA 0.983 64.079 63.100 -0.006 0.000 0.822 378 P CB 0.298 31.995 31.700 -0.004 0.000 0.784 379 R N 0.341 120.836 120.500 -0.008 0.000 2.120 379 R HA -0.056 4.287 4.340 0.004 0.000 0.234 379 R C 2.466 178.760 176.300 -0.010 0.000 1.123 379 R CA 1.232 57.329 56.100 -0.006 0.000 0.975 379 R CB -0.382 29.914 30.300 -0.006 0.000 0.866 379 R HN 0.297 nan 8.270 nan 0.000 0.446 380 K N 0.239 120.628 120.400 -0.019 0.000 2.097 380 K HA -0.058 4.265 4.320 0.004 0.000 0.205 380 K C 2.037 178.620 176.600 -0.029 0.000 1.050 380 K CA 1.070 57.340 56.287 -0.027 0.000 0.938 380 K CB 0.041 32.517 32.500 -0.039 0.000 0.718 380 K HN -0.003 nan 8.250 nan 0.000 0.442 381 V N 1.541 121.438 119.914 -0.029 0.000 2.358 381 V HA -0.247 3.875 4.120 0.004 0.000 0.246 381 V C 2.471 178.561 176.094 -0.007 0.000 1.047 381 V CA 1.631 63.917 62.300 -0.024 0.000 1.035 381 V CB -0.452 31.359 31.823 -0.019 0.000 0.658 381 V HN 0.385 nan 8.190 nan 0.000 0.452 382 Q N 0.237 120.039 119.800 0.004 0.000 2.084 382 Q HA -0.257 4.086 4.340 0.004 0.000 0.202 382 Q C 2.325 178.339 176.000 0.022 0.000 0.978 382 Q CA 1.820 57.636 55.803 0.021 0.000 0.844 382 Q CB -0.048 28.704 28.738 0.024 0.000 0.898 382 Q HN 0.607 nan 8.270 nan 0.000 0.426 383 K N 0.050 120.454 120.400 0.008 0.000 2.097 383 K HA -0.171 4.151 4.320 0.004 0.000 0.206 383 K C 2.108 178.711 176.600 0.005 0.000 1.049 383 K CA 1.061 57.351 56.287 0.005 0.000 0.933 383 K CB -0.157 32.338 32.500 -0.007 0.000 0.717 383 K HN 0.174 nan 8.250 nan 0.000 0.442 384 L N 1.573 122.794 121.223 -0.004 0.000 2.072 384 L HA -0.139 4.203 4.340 0.004 0.000 0.205 384 L C 2.379 179.243 176.870 -0.011 0.000 1.079 384 L CA 1.669 56.505 54.840 -0.006 0.000 0.752 384 L CB -0.520 41.532 42.059 -0.013 0.000 0.906 384 L HN 0.162 nan 8.230 nan 0.000 0.436 385 Q N -0.519 119.267 119.800 -0.024 0.000 2.124 385 Q HA -0.238 4.104 4.340 0.004 0.000 0.202 385 Q C 1.973 177.963 176.000 -0.018 0.000 0.977 385 Q CA 1.955 57.706 55.803 -0.085 0.000 0.850 385 Q CB -0.011 28.681 28.738 -0.077 0.000 0.901 385 Q HN 0.667 nan 8.270 nan 0.000 0.429 386 E N 0.204 120.452 120.200 0.081 0.000 2.077 386 E HA -0.193 4.160 4.350 0.004 0.000 0.193 386 E C 1.985 178.692 176.600 0.179 0.000 0.989 386 E CA 1.120 57.620 56.400 0.167 0.000 0.800 386 E CB 0.056 29.820 29.700 0.107 0.000 0.746 386 E HN 0.287 nan 8.360 nan 0.000 0.452 387 K N 0.549 121.010 120.400 0.101 0.000 2.057 387 K HA -0.100 4.223 4.320 0.004 0.000 0.207 387 K C 2.156 178.866 176.600 0.184 0.000 1.049 387 K CA 0.982 57.341 56.287 0.120 0.000 0.931 387 K CB -0.090 32.441 32.500 0.053 0.000 0.714 387 K HN 0.112 nan 8.250 nan 0.000 0.440 388 I N -0.012 120.615 120.570 0.096 0.000 2.179 388 I HA -0.297 3.876 4.170 0.004 0.000 0.242 388 I C 2.006 178.221 176.117 0.163 0.000 1.088 388 I CA 1.497 62.836 61.300 0.066 0.000 1.357 388 I CB -0.287 37.667 38.000 -0.076 0.000 1.051 388 I HN 0.191 nan 8.210 nan 0.000 0.409 389 Y N -0.656 119.749 120.300 0.175 0.000 2.224 389 Y HA -0.300 4.252 4.550 0.004 0.000 0.289 389 Y C 2.456 178.478 175.900 0.205 0.000 1.146 389 Y CA 0.926 59.130 58.100 0.174 0.000 1.182 389 Y CB -0.169 38.384 38.460 0.155 0.000 0.983 389 Y HN 0.096 nan 8.280 nan 0.000 0.524 390 F N 0.307 120.415 119.950 0.264 0.000 2.134 390 F HA -0.219 4.311 4.527 0.005 0.000 0.299 390 F C 2.300 178.283 175.800 0.305 0.000 1.097 390 F CA 1.203 59.346 58.000 0.240 0.000 1.264 390 F CB -0.513 38.599 39.000 0.188 0.000 1.001 390 F HN -0.040 nan 8.300 nan 0.000 0.479 391 A N 0.203 123.226 122.820 0.337 0.000 1.877 391 A HA -0.162 4.161 4.320 0.004 0.000 0.216 391 A C 2.088 179.768 177.584 0.159 0.000 1.186 391 A CA 1.663 53.824 52.037 0.207 0.000 0.620 391 A CB -1.296 17.813 19.000 0.182 0.000 0.822 391 A HN 0.466 nan 8.150 nan 0.000 0.443 392 L N 0.050 121.381 121.223 0.181 0.000 2.083 392 L HA -0.217 4.126 4.340 0.004 0.000 0.209 392 L C 2.501 179.420 176.870 0.082 0.000 1.083 392 L CA 2.659 57.593 54.840 0.158 0.000 0.752 392 L CB -0.820 41.388 42.059 0.247 0.000 0.899 392 L HN 0.631 nan 8.230 nan 0.000 0.433 393 Q N -1.485 118.334 119.800 0.031 0.000 2.112 393 Q HA -0.260 4.083 4.340 0.004 0.000 0.206 393 Q C 2.124 177.986 176.000 -0.231 0.000 0.987 393 Q CA 1.986 57.711 55.803 -0.130 0.000 0.858 393 Q CB -0.210 28.389 28.738 -0.232 0.000 0.905 393 Q HN 0.683 nan 8.270 nan 0.000 0.420 394 H N -0.950 118.028 119.070 -0.152 0.000 2.363 394 H HA -0.053 4.505 4.556 0.004 0.000 0.301 394 H C 2.303 177.599 175.328 -0.053 0.000 1.074 394 H CA 1.403 57.370 56.048 -0.135 0.000 1.354 394 H CB 0.136 29.784 29.762 -0.190 0.000 1.397 394 H HN 0.155 nan 8.280 nan 0.000 0.516 395 V N 1.582 121.551 119.914 0.091 0.000 2.343 395 V HA -0.234 3.888 4.120 0.004 0.000 0.247 395 V C 2.648 178.779 176.094 0.061 0.000 1.051 395 V CA 1.433 63.775 62.300 0.071 0.000 1.036 395 V CB -0.535 31.334 31.823 0.077 0.000 0.654 395 V HN 0.299 nan 8.190 nan 0.000 0.451 396 I N -0.289 120.319 120.570 0.063 0.000 2.335 396 I HA -0.333 3.840 4.170 0.004 0.000 0.251 396 I C 2.611 178.782 176.117 0.091 0.000 1.129 396 I CA 1.484 62.854 61.300 0.117 0.000 1.402 396 I CB -0.376 37.654 38.000 0.051 0.000 1.069 396 I HN 0.421 nan 8.210 nan 0.000 0.424 397 Q N 0.558 120.368 119.800 0.016 0.000 2.234 397 Q HA -0.217 4.125 4.340 0.004 0.000 0.206 397 Q C 2.008 178.005 176.000 -0.005 0.000 0.980 397 Q CA 1.200 57.000 55.803 -0.005 0.000 0.869 397 Q CB -0.059 28.658 28.738 -0.034 0.000 0.912 397 Q HN 0.522 nan 8.270 nan 0.000 0.436 398 K N 0.047 120.445 120.400 -0.003 0.000 2.228 398 K HA -0.009 4.313 4.320 0.004 0.000 0.202 398 K C 1.147 177.699 176.600 -0.079 0.000 1.051 398 K CA 0.808 57.079 56.287 -0.027 0.000 0.960 398 K CB 0.225 32.716 32.500 -0.015 0.000 0.743 398 K HN 0.246 nan 8.250 nan 0.000 0.458 399 N N -0.120 118.501 118.700 -0.133 0.000 2.210 399 N HA 0.033 4.775 4.740 0.004 0.000 0.203 399 N C -0.400 174.726 175.510 -0.638 0.000 1.175 399 N CA 0.219 53.044 53.050 -0.375 0.000 0.894 399 N CB 0.724 38.926 38.487 -0.475 0.000 1.041 399 N HN 0.194 nan 8.380 nan 0.000 0.506 400 H N -0.354 118.697 119.070 -0.031 0.000 2.679 400 H HA 0.350 4.909 4.556 0.004 0.000 0.360 400 H C 0.945 176.251 175.328 -0.037 0.000 1.105 400 H CA -0.583 55.443 56.048 -0.036 0.000 1.196 400 H CB 2.249 31.984 29.762 -0.045 0.000 1.636 400 H HN -0.249 nan 8.280 nan 0.000 0.531 401 L N 0.127 121.394 121.223 0.073 0.000 2.109 401 L HA -0.048 4.295 4.340 0.004 0.000 0.207 401 L C 0.607 177.491 176.870 0.024 0.000 1.086 401 L CA 0.882 55.739 54.840 0.028 0.000 0.760 401 L CB 0.018 42.085 42.059 0.013 0.000 0.910 401 L HN 0.635 nan 8.230 nan 0.000 0.437 402 D N 0.732 121.152 120.400 0.034 0.000 2.348 402 D HA -0.055 4.588 4.640 0.004 0.000 0.259 402 D C 0.567 176.854 176.300 -0.022 0.000 1.296 402 D CA 0.077 54.075 54.000 -0.004 0.000 0.931 402 D CB 0.398 41.184 40.800 -0.023 0.000 1.067 402 D HN 0.060 nan 8.370 nan 0.000 0.503 403 D N 3.123 123.505 120.400 -0.030 0.000 2.392 403 D HA -0.093 4.550 4.640 0.004 0.000 0.228 403 D C 0.698 176.958 176.300 -0.066 0.000 1.003 403 D CA 0.500 54.472 54.000 -0.048 0.000 0.917 403 D CB 0.451 41.222 40.800 -0.047 0.000 0.890 403 D HN 0.603 nan 8.370 nan 0.000 0.532 404 E N -0.305 119.854 120.200 -0.068 0.000 2.481 404 E HA 0.027 4.379 4.350 0.004 0.000 0.198 404 E C 1.400 177.934 176.600 -0.111 0.000 1.027 404 E CA 0.035 56.387 56.400 -0.080 0.000 0.900 404 E CB 0.445 30.106 29.700 -0.065 0.000 0.993 404 E HN 0.125 nan 8.360 nan 0.000 0.482 405 T N 1.968 116.441 114.554 -0.135 0.000 2.699 405 T HA -0.163 4.189 4.350 0.004 0.000 0.268 405 T C 1.847 176.422 174.700 -0.208 0.000 1.036 405 T CA 0.789 62.764 62.100 -0.208 0.000 1.147 405 T CB -0.095 68.585 68.868 -0.313 0.000 0.862 405 T HN 0.209 nan 8.240 nan 0.000 0.446 406 L N 0.478 121.602 121.223 -0.166 0.000 2.046 406 L HA -0.138 4.205 4.340 0.004 0.000 0.208 406 L C 2.840 179.610 176.870 -0.165 0.000 1.077 406 L CA 1.676 56.421 54.840 -0.158 0.000 0.747 406 L CB -0.727 41.256 42.059 -0.127 0.000 0.896 406 L HN 0.303 nan 8.230 nan 0.000 0.432 407 A N 0.045 122.782 122.820 -0.138 0.000 1.908 407 A HA -0.260 4.062 4.320 0.004 0.000 0.218 407 A C 2.206 179.729 177.584 -0.103 0.000 1.181 407 A CA 1.917 53.886 52.037 -0.114 0.000 0.627 407 A CB -0.376 18.571 19.000 -0.088 0.000 0.818 407 A HN 0.425 nan 8.150 nan 0.000 0.445 408 K N -0.395 119.933 120.400 -0.120 0.000 2.097 408 K HA -0.027 4.295 4.320 0.004 0.000 0.206 408 K C 1.853 178.373 176.600 -0.133 0.000 1.049 408 K CA 1.325 57.543 56.287 -0.115 0.000 0.933 408 K CB -0.362 32.056 32.500 -0.137 0.000 0.717 408 K HN 0.464 nan 8.250 nan 0.000 0.442 409 L N 0.719 121.810 121.223 -0.221 0.000 2.027 409 L HA -0.164 4.179 4.340 0.004 0.000 0.206 409 L C 2.348 179.183 176.870 -0.059 0.000 1.074 409 L CA 1.175 55.800 54.840 -0.358 0.000 0.745 409 L CB -0.378 41.257 42.059 -0.707 0.000 0.898 409 L HN 0.165 nan 8.230 nan 0.000 0.433 410 I N 0.016 120.587 120.570 0.001 0.000 2.361 410 I HA -0.273 3.899 4.170 0.004 0.000 0.251 410 I C 2.655 178.834 176.117 0.104 0.000 1.133 410 I CA 1.055 62.420 61.300 0.109 0.000 1.413 410 I CB -0.411 37.546 38.000 -0.072 0.000 1.073 410 I HN 0.210 nan 8.210 nan 0.000 0.424 411 A N 0.579 123.424 122.820 0.042 0.000 2.121 411 A HA -0.156 4.167 4.320 0.004 0.000 0.218 411 A C 2.156 179.796 177.584 0.093 0.000 1.154 411 A CA 1.216 53.281 52.037 0.047 0.000 0.679 411 A CB -0.342 18.665 19.000 0.011 0.000 0.795 411 A HN 0.368 nan 8.150 nan 0.000 0.458 412 K N -0.290 120.199 120.400 0.148 0.000 2.400 412 K HA 0.130 4.452 4.320 0.004 0.000 0.194 412 K C 1.272 178.014 176.600 0.237 0.000 1.033 412 K CA 0.060 56.488 56.287 0.234 0.000 1.021 412 K CB -0.028 32.684 32.500 0.353 0.000 0.808 412 K HN 0.332 nan 8.250 nan 0.000 0.505 413 I N 1.747 122.454 120.570 0.229 0.000 2.145 413 I HA -0.211 3.961 4.170 0.004 0.000 0.244 413 I C -0.818 175.342 176.117 0.071 0.000 1.075 413 I CA 1.658 63.055 61.300 0.162 0.000 1.332 413 I CB -2.021 36.077 38.000 0.163 0.000 1.033 413 I HN 0.021 nan 8.210 nan 0.000 0.410 414 P HA -0.076 nan 4.420 nan 0.000 0.218 414 P C 1.747 179.054 177.300 0.011 0.000 1.149 414 P CA 1.443 64.563 63.100 0.034 0.000 0.817 414 P CB -0.106 31.617 31.700 0.039 0.000 0.785 415 T N -0.592 113.976 114.554 0.024 0.000 2.777 415 T HA -0.070 4.282 4.350 0.004 0.000 0.266 415 T C 1.760 176.371 174.700 -0.148 0.000 1.040 415 T CA 0.977 63.074 62.100 -0.005 0.000 1.141 415 T CB -0.835 68.093 68.868 0.099 0.000 0.868 415 T HN 0.068 nan 8.240 nan 0.000 0.444 416 I N 1.321 121.747 120.570 -0.240 0.000 2.163 416 I HA -0.202 3.970 4.170 0.004 0.000 0.243 416 I C 2.708 178.697 176.117 -0.213 0.000 1.085 416 I CA 1.218 62.269 61.300 -0.415 0.000 1.347 416 I CB -0.700 37.105 38.000 -0.325 0.000 1.044 416 I HN 0.243 nan 8.210 nan 0.000 0.408 417 T N 0.697 115.188 114.554 -0.104 0.000 2.788 417 T HA -0.135 4.218 4.350 0.004 0.000 0.268 417 T C 2.041 176.718 174.700 -0.038 0.000 1.044 417 T CA 1.345 63.415 62.100 -0.050 0.000 1.139 417 T CB -0.302 68.558 68.868 -0.012 0.000 0.867 417 T HN 0.482 nan 8.240 nan 0.000 0.454 418 A N 0.994 123.790 122.820 -0.041 0.000 1.902 418 A HA -0.049 4.273 4.320 0.004 0.000 0.217 418 A C 2.578 180.145 177.584 -0.029 0.000 1.181 418 A CA 1.330 53.354 52.037 -0.021 0.000 0.623 418 A CB -0.987 18.006 19.000 -0.011 0.000 0.818 418 A HN 0.360 nan 8.150 nan 0.000 0.443 419 V N -0.893 118.979 119.914 -0.071 0.000 2.343 419 V HA -0.307 3.815 4.120 0.004 0.000 0.247 419 V C 2.621 178.691 176.094 -0.040 0.000 1.051 419 V CA 2.055 64.315 62.300 -0.067 0.000 1.036 419 V CB -1.033 30.709 31.823 -0.134 0.000 0.654 419 V HN 0.710 nan 8.190 nan 0.000 0.451 420 C N 0.260 119.524 119.300 -0.059 0.000 2.435 420 C HA -0.083 4.380 4.460 0.004 0.000 0.279 420 C C 2.637 177.654 174.990 0.043 0.000 1.321 420 C CA 0.674 59.675 59.018 -0.029 0.000 1.752 420 C CB -1.424 26.288 27.740 -0.046 0.000 1.959 420 C HN 0.612 nan 8.230 nan 0.000 0.500 421 N N 0.952 119.673 118.700 0.035 0.000 2.270 421 N HA -0.063 4.680 4.740 0.004 0.000 0.181 421 N C 1.505 177.047 175.510 0.054 0.000 1.016 421 N CA 0.748 53.831 53.050 0.054 0.000 0.870 421 N CB -0.445 38.067 38.487 0.041 0.000 0.979 421 N HN 0.378 nan 8.380 nan 0.000 0.431 422 L N 1.268 122.518 121.223 0.045 0.000 2.093 422 L HA -0.116 4.226 4.340 0.004 0.000 0.208 422 L C 2.296 179.205 176.870 0.065 0.000 1.085 422 L CA 1.659 56.525 54.840 0.044 0.000 0.755 422 L CB -0.902 41.174 42.059 0.029 0.000 0.904 422 L HN 0.325 nan 8.230 nan 0.000 0.435 423 H N -0.783 118.275 119.070 -0.021 0.000 2.352 423 H HA -0.121 4.437 4.556 0.004 0.000 0.299 423 H C 1.864 177.201 175.328 0.015 0.000 1.097 423 H CA 1.686 57.724 56.048 -0.016 0.000 1.311 423 H CB -0.164 29.524 29.762 -0.122 0.000 1.377 423 H HN 0.434 nan 8.280 nan 0.000 0.504 424 G N 0.438 109.221 108.800 -0.028 0.000 2.418 424 G HA2 -0.235 3.728 3.960 0.004 0.000 0.217 424 G HA3 -0.235 3.728 3.960 0.004 0.000 0.217 424 G C 1.680 176.561 174.900 -0.032 0.000 1.158 424 G CA 0.715 45.785 45.100 -0.050 0.000 0.771 424 G HN 0.521 nan 8.290 nan 0.000 0.545 425 E N 0.357 120.561 120.200 0.006 0.000 2.051 425 E HA -0.109 4.244 4.350 0.004 0.000 0.192 425 E C 2.574 179.188 176.600 0.024 0.000 0.991 425 E CA 0.899 57.311 56.400 0.021 0.000 0.799 425 E CB 0.000 29.720 29.700 0.032 0.000 0.748 425 E HN 0.162 nan 8.360 nan 0.000 0.449 426 K N 0.684 121.111 120.400 0.046 0.000 2.057 426 K HA -0.140 4.183 4.320 0.004 0.000 0.207 426 K C 2.222 178.839 176.600 0.028 0.000 1.049 426 K CA 0.626 56.987 56.287 0.123 0.000 0.931 426 K CB -0.515 32.156 32.500 0.284 0.000 0.714 426 K HN 0.116 nan 8.250 nan 0.000 0.440 427 L N 1.976 123.159 121.223 -0.066 0.000 2.083 427 L HA -0.160 4.183 4.340 0.004 0.000 0.209 427 L C 2.186 179.017 176.870 -0.064 0.000 1.083 427 L CA 1.700 56.434 54.840 -0.178 0.000 0.752 427 L CB -0.453 41.538 42.059 -0.114 0.000 0.899 427 L HN 0.103 nan 8.230 nan 0.000 0.433 428 Q N -0.661 119.124 119.800 -0.025 0.000 2.084 428 Q HA -0.136 4.207 4.340 0.004 0.000 0.202 428 Q C 2.357 178.341 176.000 -0.027 0.000 0.978 428 Q CA 1.884 57.681 55.803 -0.010 0.000 0.844 428 Q CB -0.750 27.991 28.738 0.005 0.000 0.898 428 Q HN 0.484 nan 8.270 nan 0.000 0.426 429 V N 0.696 120.601 119.914 -0.015 0.000 2.358 429 V HA -0.207 3.915 4.120 0.004 0.000 0.246 429 V C 2.042 178.108 176.094 -0.047 0.000 1.047 429 V CA 1.541 63.830 62.300 -0.018 0.000 1.035 429 V CB -0.721 31.116 31.823 0.023 0.000 0.658 429 V HN 0.198 nan 8.190 nan 0.000 0.452 430 F N 1.343 121.154 119.950 -0.231 0.000 2.161 430 F HA -0.201 4.328 4.527 0.004 0.000 0.300 430 F C 2.413 178.083 175.800 -0.217 0.000 1.089 430 F CA 2.220 60.028 58.000 -0.319 0.000 1.282 430 F CB -0.219 38.271 39.000 -0.849 0.000 1.010 430 F HN 0.006 nan 8.300 nan 0.000 0.485 431 K N -0.062 120.231 120.400 -0.178 0.000 2.147 431 K HA -0.204 4.119 4.320 0.004 0.000 0.205 431 K C 2.113 178.570 176.600 -0.238 0.000 1.049 431 K CA 1.524 57.684 56.287 -0.211 0.000 0.936 431 K CB -0.139 32.309 32.500 -0.086 0.000 0.722 431 K HN 0.433 nan 8.250 nan 0.000 0.446 432 Q N -0.426 119.257 119.800 -0.195 0.000 2.050 432 Q HA -0.108 4.234 4.340 0.004 0.000 0.202 432 Q C 2.063 177.906 176.000 -0.263 0.000 0.980 432 Q CA 1.848 57.544 55.803 -0.178 0.000 0.840 432 Q CB 0.104 28.768 28.738 -0.124 0.000 0.898 432 Q HN 0.241 nan 8.270 nan 0.000 0.424 433 S N -0.487 114.996 115.700 -0.361 0.000 2.425 433 S HA -0.041 4.432 4.470 0.004 0.000 0.225 433 S C 0.040 174.080 174.600 -0.934 0.000 1.024 433 S CA 0.690 58.544 58.200 -0.576 0.000 0.951 433 S CB 0.097 62.973 63.200 -0.540 0.000 0.796 433 S HN 0.406 nan 8.310 nan 0.000 0.498 434 H N -0.206 118.493 119.070 -0.618 0.000 2.511 434 H HA 0.252 4.811 4.556 0.004 0.000 0.228 434 H C -2.098 172.935 175.328 -0.492 0.000 1.424 434 H CA -1.466 54.220 56.048 -0.603 0.000 1.321 434 H CB 0.631 29.853 29.762 -0.900 0.000 1.720 434 H HN 0.133 nan 8.280 nan 0.000 0.512 435 P HA -0.202 nan 4.420 nan 0.000 0.218 435 P C 1.125 178.344 177.300 -0.135 0.000 1.149 435 P CA 1.200 64.190 63.100 -0.182 0.000 0.817 435 P CB 0.813 32.429 31.700 -0.141 0.000 0.785 436 D N -0.387 119.950 120.400 -0.105 0.000 2.144 436 D HA -0.098 4.545 4.640 0.004 0.000 0.200 436 D C 2.018 178.288 176.300 -0.050 0.000 0.978 436 D CA 0.726 54.691 54.000 -0.059 0.000 0.833 436 D CB -0.088 40.691 40.800 -0.034 0.000 0.961 436 D HN -0.008 nan 8.370 nan 0.000 0.470 437 I N 0.789 121.319 120.570 -0.067 0.000 2.179 437 I HA -0.205 3.967 4.170 0.004 0.000 0.242 437 I C 2.628 178.631 176.117 -0.190 0.000 1.088 437 I CA 0.641 61.919 61.300 -0.037 0.000 1.357 437 I CB -1.246 36.779 38.000 0.042 0.000 1.051 437 I HN -0.065 nan 8.210 nan 0.000 0.409 438 V N 1.614 121.290 119.914 -0.397 0.000 2.295 438 V HA -0.245 3.878 4.120 0.004 0.000 0.246 438 V C 2.220 178.239 176.094 -0.125 0.000 1.049 438 V CA 1.774 63.736 62.300 -0.563 0.000 1.024 438 V CB -0.806 30.788 31.823 -0.382 0.000 0.648 438 V HN 0.426 nan 8.190 nan 0.000 0.447 439 N N 0.287 118.950 118.700 -0.063 0.000 2.270 439 N HA -0.094 4.648 4.740 0.004 0.000 0.181 439 N C 1.885 177.420 175.510 0.043 0.000 1.016 439 N CA 1.886 54.942 53.050 0.009 0.000 0.870 439 N CB -0.142 38.341 38.487 -0.006 0.000 0.979 439 N HN 0.698 nan 8.380 nan 0.000 0.431 440 T N -3.107 111.471 114.554 0.040 0.000 3.003 440 T HA 0.341 4.693 4.350 0.004 0.000 0.261 440 T C 1.491 176.251 174.700 0.100 0.000 1.003 440 T CA -0.155 61.983 62.100 0.063 0.000 0.917 440 T CB 0.150 69.043 68.868 0.042 0.000 1.084 440 T HN -0.021 nan 8.240 nan 0.000 0.522 441 L N -0.992 120.319 121.223 0.146 0.000 2.694 441 L HA 0.531 4.874 4.340 0.004 0.000 0.228 441 L C 0.129 177.208 176.870 0.349 0.000 1.048 441 L CA -0.330 54.642 54.840 0.219 0.000 0.887 441 L CB 0.306 42.504 42.059 0.232 0.000 1.265 441 L HN 0.143 nan 8.230 nan 0.000 0.492 442 F N 1.656 121.662 119.950 0.094 0.000 2.490 442 F HA 0.189 4.718 4.527 0.003 0.000 0.336 442 F C -1.676 174.180 175.800 0.093 0.000 1.178 442 F CA -3.014 55.029 58.000 0.073 0.000 1.301 442 F CB -0.627 38.447 39.000 0.123 0.000 1.175 442 F HN -0.243 nan 8.300 nan 0.000 0.593 443 P HA 0.062 nan 4.420 nan 0.000 0.265 443 P C -2.083 175.362 177.300 0.241 0.000 1.193 443 P CA -0.656 62.546 63.100 0.170 0.000 0.765 443 P CB 0.261 32.032 31.700 0.119 0.000 0.823 444 P HA -0.187 nan 4.420 nan 0.000 0.216 444 P C 1.360 178.746 177.300 0.143 0.000 1.150 444 P CA 0.895 64.082 63.100 0.145 0.000 0.843 444 P CB -0.089 31.664 31.700 0.089 0.000 0.787 445 L N -1.927 119.375 121.223 0.132 0.000 2.093 445 L HA -0.142 4.201 4.340 0.004 0.000 0.208 445 L C 2.310 179.249 176.870 0.115 0.000 1.085 445 L CA 1.670 56.563 54.840 0.088 0.000 0.755 445 L CB -1.412 40.690 42.059 0.071 0.000 0.904 445 L HN -0.080 nan 8.230 nan 0.000 0.435 446 Y N 0.435 120.811 120.300 0.126 0.000 2.181 446 Y HA -0.266 4.287 4.550 0.005 0.000 0.288 446 Y C 2.676 178.746 175.900 0.284 0.000 1.146 446 Y CA 2.337 60.595 58.100 0.264 0.000 1.164 446 Y CB -0.108 38.558 38.460 0.342 0.000 0.982 446 Y HN 0.266 nan 8.280 nan 0.000 0.515 447 K N 0.450 121.114 120.400 0.440 0.000 2.057 447 K HA -0.254 4.068 4.320 0.004 0.000 0.206 447 K C 2.190 178.852 176.600 0.103 0.000 1.050 447 K CA 1.772 58.245 56.287 0.310 0.000 0.935 447 K CB -0.308 32.347 32.500 0.258 0.000 0.715 447 K HN 0.506 nan 8.250 nan 0.000 0.439 448 E N 0.600 120.822 120.200 0.036 0.000 2.077 448 E HA -0.192 4.161 4.350 0.004 0.000 0.193 448 E C 2.039 178.544 176.600 -0.159 0.000 0.989 448 E CA 1.173 57.546 56.400 -0.044 0.000 0.800 448 E CB -0.019 29.659 29.700 -0.038 0.000 0.746 448 E HN 0.358 nan 8.360 nan 0.000 0.452 449 L N -0.834 120.178 121.223 -0.351 0.000 2.131 449 L HA -0.039 4.304 4.340 0.004 0.000 0.206 449 L C 1.478 177.890 176.870 -0.763 0.000 1.087 449 L CA 0.812 55.233 54.840 -0.698 0.000 0.767 449 L CB -0.026 41.303 42.059 -1.216 0.000 0.917 449 L HN 0.174 nan 8.230 nan 0.000 0.441 450 F N -1.304 118.602 119.950 -0.074 0.000 2.746 450 F HA 0.201 4.731 4.527 0.005 0.000 0.320 450 F C 0.668 176.469 175.800 0.003 0.000 1.097 450 F CA -1.098 56.869 58.000 -0.056 0.000 1.195 450 F CB -0.089 38.819 39.000 -0.153 0.000 1.056 450 F HN 0.030 nan 8.300 nan 0.000 0.562 451 N N 0.000 118.775 118.700 0.125 0.000 1.763 451 N HA 0.000 4.742 4.740 0.004 0.000 0.220 451 N CA 0.000 53.116 53.050 0.110 0.000 0.885 451 N CB 0.000 38.520 38.487 0.055 0.000 1.341 451 N HN 0.000 nan 8.380 nan 0.000 0.667