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 2rhz_1_A DATA FIRST_RESID 205 DATA SEQUENCE SWSWESYLEE QKAITAPVSL FQDSQAVTHN KNGFKLGMKL EGIDPQHPSM DATA SEQUENCE YFILTVAEVC GYRLRLHFDG YSEXHDFWVN ANSPDIHPAG WFEKTGHKLQ DATA SEQUENCE PPKGYKEEEF SWSQYLRSTR AQAAPKHLFV SQSHSPPPLG FQVGMKLEAV DATA SEQUENCE NRMNPSLVCV ASVTDVVDSR FLVHFDNWDD TYDYWCDPSS PYIHPVGWCQ DATA SEQUENCE KQGKPLTPPQ DYPDPDNFXW EKYLEETGAS AVPTWAFKVR PPHSFLVNMK DATA SEQUENCE LEAVDRRNPA LIRVASVEDV EDHRIKIHFD GWSHGYDFWI DADHPDIHPA DATA SEQUENCE GWCSKTGHPL QPPLG 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 205 S HA 0.000 nan 4.470 nan 0.000 0.327 205 S C 0.000 174.648 174.600 0.080 0.000 1.055 205 S CA 0.000 58.237 58.200 0.062 0.000 1.107 205 S CB 0.000 63.235 63.200 0.059 0.000 0.593 206 W N 4.768 126.036 121.300 -0.053 0.000 2.190 206 W HA 0.587 5.260 4.660 0.021 0.000 0.330 206 W C -0.055 176.421 176.519 -0.071 0.000 1.299 206 W CA 1.002 58.295 57.345 -0.086 0.000 1.215 206 W CB 1.057 30.427 29.460 -0.151 0.000 1.147 206 W HN 0.362 nan 8.180 nan 0.000 0.563 207 S N 3.659 118.848 115.700 -0.852 0.000 2.546 207 S HA 0.292 4.771 4.470 0.014 0.000 0.274 207 S C -0.156 173.780 174.600 -1.106 0.000 1.121 207 S CA -1.041 56.792 58.200 -0.612 0.000 0.887 207 S CB 0.710 63.760 63.200 -0.250 0.000 1.094 207 S HN 0.757 nan 8.310 nan 0.000 0.474 208 W N 1.395 122.416 121.300 -0.465 0.000 2.355 208 W HA -0.021 4.648 4.660 0.014 0.000 0.309 208 W C 2.093 178.536 176.519 -0.127 0.000 1.206 208 W CA 1.683 58.920 57.345 -0.179 0.000 1.284 208 W CB -0.265 29.277 29.460 0.137 0.000 1.145 208 W HN 0.842 nan 8.180 nan 0.000 0.502 209 E N -0.135 120.155 120.200 0.150 0.000 2.086 209 E HA -0.247 4.111 4.350 0.014 0.000 0.200 209 E C 2.021 178.622 176.600 0.001 0.000 1.012 209 E CA 2.352 58.796 56.400 0.074 0.000 0.812 209 E CB -1.020 28.703 29.700 0.037 0.000 0.743 209 E HN 0.076 nan 8.360 nan 0.000 0.453 210 S N -0.438 115.202 115.700 -0.100 0.000 2.387 210 S HA -0.116 4.363 4.470 0.014 0.000 0.226 210 S C 1.740 176.292 174.600 -0.079 0.000 1.026 210 S CA 0.830 58.963 58.200 -0.112 0.000 0.972 210 S CB -0.400 62.692 63.200 -0.179 0.000 0.814 210 S HN 0.316 nan 8.310 nan 0.000 0.477 211 Y N 2.120 122.239 120.300 -0.302 0.000 2.181 211 Y HA -0.074 4.487 4.550 0.017 0.000 0.288 211 Y C 1.865 177.782 175.900 0.029 0.000 1.146 211 Y CA 0.781 58.783 58.100 -0.164 0.000 1.164 211 Y CB -0.572 37.750 38.460 -0.230 0.000 0.982 211 Y HN 0.092 nan 8.280 nan 0.000 0.515 212 L N 0.363 121.611 121.223 0.041 0.000 2.046 212 L HA -0.181 4.168 4.340 0.014 0.000 0.208 212 L C 2.392 179.237 176.870 -0.042 0.000 1.077 212 L CA 1.758 56.609 54.840 0.019 0.000 0.747 212 L CB -0.844 41.296 42.059 0.134 0.000 0.896 212 L HN 0.189 nan 8.230 nan 0.000 0.432 213 E N -0.627 119.556 120.200 -0.028 0.000 2.047 213 E HA -0.264 4.095 4.350 0.014 0.000 0.191 213 E C 2.050 178.619 176.600 -0.051 0.000 0.987 213 E CA 1.158 57.541 56.400 -0.030 0.000 0.799 213 E CB -0.199 29.488 29.700 -0.021 0.000 0.752 213 E HN 0.588 nan 8.360 nan 0.000 0.449 214 E N 0.510 120.669 120.200 -0.067 0.000 2.085 214 E HA -0.208 4.151 4.350 0.014 0.000 0.194 214 E C 1.632 178.172 176.600 -0.101 0.000 0.994 214 E CA 1.061 57.424 56.400 -0.062 0.000 0.801 214 E CB 0.230 29.917 29.700 -0.022 0.000 0.743 214 E HN 0.121 nan 8.360 nan 0.000 0.453 215 Q N -0.251 119.427 119.800 -0.204 0.000 2.356 215 Q HA 0.041 4.389 4.340 0.014 0.000 0.205 215 Q C -0.141 175.799 176.000 -0.099 0.000 0.901 215 Q CA 0.146 55.833 55.803 -0.193 0.000 0.938 215 Q CB 0.852 29.355 28.738 -0.392 0.000 1.081 215 Q HN 0.098 nan 8.270 nan 0.000 0.517 216 K N -0.084 120.272 120.400 -0.073 0.000 3.244 216 K HA -0.162 4.166 4.320 0.014 0.000 0.270 216 K C -0.437 176.152 176.600 -0.018 0.000 1.016 216 K CA 0.873 57.142 56.287 -0.031 0.000 0.754 216 K CB -2.310 30.179 32.500 -0.018 0.000 1.326 216 K HN 0.332 nan 8.250 nan 0.000 0.465 217 A N 0.402 123.210 122.820 -0.019 0.000 2.346 217 A HA 0.916 5.245 4.320 0.014 0.000 0.313 217 A C 0.246 177.864 177.584 0.056 0.000 1.140 217 A CA -0.842 51.209 52.037 0.023 0.000 0.826 217 A CB 1.228 20.245 19.000 0.028 0.000 1.332 217 A HN 0.443 nan 8.150 nan 0.000 0.457 218 I N -1.612 119.002 120.570 0.073 0.000 2.740 218 I HA 0.777 4.956 4.170 0.014 0.000 0.303 218 I C 0.042 176.207 176.117 0.080 0.000 1.044 218 I CA -0.581 60.758 61.300 0.065 0.000 1.064 218 I CB 2.314 40.340 38.000 0.043 0.000 1.249 218 I HN 0.650 nan 8.210 nan 0.000 0.433 219 T N 1.683 116.260 114.554 0.039 0.000 2.922 219 T HA 0.724 5.083 4.350 0.014 0.000 0.285 219 T C 0.242 174.966 174.700 0.040 0.000 1.005 219 T CA -0.640 61.459 62.100 -0.002 0.000 1.061 219 T CB 1.484 70.268 68.868 -0.141 0.000 1.007 219 T HN 0.939 nan 8.240 nan 0.000 0.502 220 A N 3.510 126.394 122.820 0.106 0.000 2.451 220 A HA 0.525 4.853 4.320 0.014 0.000 0.266 220 A C -2.206 175.462 177.584 0.141 0.000 1.119 220 A CA -1.354 50.762 52.037 0.131 0.000 0.786 220 A CB -0.903 18.282 19.000 0.308 0.000 1.061 220 A HN 0.705 nan 8.150 nan 0.000 0.503 221 P HA 0.042 nan 4.420 nan 0.000 0.266 221 P C 1.136 178.532 177.300 0.161 0.000 1.193 221 P CA -0.277 62.849 63.100 0.043 0.000 0.770 221 P CB 0.545 32.233 31.700 -0.021 0.000 0.836 222 V N 2.060 122.053 119.914 0.132 0.000 2.469 222 V HA -0.247 3.881 4.120 0.014 0.000 0.251 222 V C 2.187 178.415 176.094 0.224 0.000 1.064 222 V CA 2.616 65.026 62.300 0.184 0.000 1.066 222 V CB -1.386 30.468 31.823 0.052 0.000 0.667 222 V HN 0.732 nan 8.190 nan 0.000 0.461 223 S N -0.064 115.692 115.700 0.094 0.000 2.469 223 S HA -0.076 4.403 4.470 0.014 0.000 0.238 223 S C 1.708 176.297 174.600 -0.019 0.000 0.998 223 S CA 1.213 59.438 58.200 0.042 0.000 0.957 223 S CB -0.546 62.656 63.200 0.003 0.000 0.764 223 S HN 0.597 nan 8.310 nan 0.000 0.514 224 L N -0.774 120.374 121.223 -0.125 0.000 2.492 224 L HA 0.323 4.671 4.340 0.014 0.000 0.223 224 L C 0.163 176.793 176.870 -0.400 0.000 1.132 224 L CA 0.052 54.619 54.840 -0.455 0.000 0.850 224 L CB -0.324 41.061 42.059 -1.124 0.000 0.966 224 L HN 0.237 nan 8.230 nan 0.000 0.454 225 F N -0.240 119.683 119.950 -0.045 0.000 2.378 225 F HA 0.301 4.836 4.527 0.014 0.000 0.325 225 F C 0.887 176.723 175.800 0.060 0.000 1.097 225 F CA -0.811 57.233 58.000 0.072 0.000 1.079 225 F CB 0.498 39.543 39.000 0.075 0.000 1.240 225 F HN -0.138 nan 8.300 nan 0.000 0.519 226 Q N 1.339 121.297 119.800 0.263 0.000 2.354 226 Q HA 0.049 4.398 4.340 0.014 0.000 0.244 226 Q C 0.749 176.857 176.000 0.179 0.000 0.969 226 Q CA -0.047 55.860 55.803 0.174 0.000 0.885 226 Q CB 0.683 29.504 28.738 0.139 0.000 1.241 226 Q HN 0.619 nan 8.270 nan 0.000 0.461 227 D N 0.716 121.198 120.400 0.137 0.000 2.133 227 D HA -0.166 4.483 4.640 0.014 0.000 0.195 227 D C 1.581 177.958 176.300 0.129 0.000 0.997 227 D CA 2.000 56.071 54.000 0.120 0.000 0.840 227 D CB 0.082 40.943 40.800 0.102 0.000 0.947 227 D HN 0.619 nan 8.370 nan 0.000 0.452 228 S N 0.112 115.896 115.700 0.140 0.000 2.447 228 S HA -0.149 4.330 4.470 0.014 0.000 0.233 228 S C 1.801 176.527 174.600 0.211 0.000 1.006 228 S CA 0.710 59.010 58.200 0.166 0.000 0.957 228 S CB -0.224 63.061 63.200 0.142 0.000 0.773 228 S HN 0.317 nan 8.310 nan 0.000 0.507 229 Q N 0.472 120.384 119.800 0.186 0.000 2.302 229 Q HA 0.325 4.673 4.340 0.014 0.000 0.202 229 Q C 2.311 178.418 176.000 0.178 0.000 0.936 229 Q CA 0.934 56.838 55.803 0.169 0.000 0.886 229 Q CB -0.189 28.645 28.738 0.158 0.000 0.986 229 Q HN 0.750 nan 8.270 nan 0.000 0.487 230 A N 0.449 123.357 122.820 0.146 0.000 1.997 230 A HA 0.080 4.409 4.320 0.014 0.000 0.212 230 A C 1.024 178.681 177.584 0.122 0.000 1.178 230 A CA -0.193 51.897 52.037 0.088 0.000 0.698 230 A CB 0.032 19.053 19.000 0.036 0.000 0.842 230 A HN 0.198 nan 8.150 nan 0.000 0.458 231 V N 2.480 122.428 119.914 0.056 0.000 2.539 231 V HA 0.146 4.275 4.120 0.014 0.000 0.300 231 V C 1.334 177.268 176.094 -0.266 0.000 1.019 231 V CA 1.649 63.846 62.300 -0.172 0.000 1.160 231 V CB 0.783 32.487 31.823 -0.199 0.000 0.901 231 V HN 0.661 nan 8.190 nan 0.000 0.481 232 T N 1.797 116.105 114.554 -0.410 0.000 2.975 232 T HA 0.108 4.466 4.350 0.014 0.000 0.257 232 T C 1.096 175.559 174.700 -0.395 0.000 1.003 232 T CA 0.649 62.467 62.100 -0.469 0.000 0.932 232 T CB -0.246 68.421 68.868 -0.335 0.000 1.087 232 T HN 0.965 nan 8.240 nan 0.000 0.512 233 H N 0.717 119.655 119.070 -0.220 0.000 2.539 233 H HA 0.418 4.983 4.556 0.014 0.000 0.267 233 H C 0.189 175.421 175.328 -0.161 0.000 0.982 233 H CA -1.022 54.928 56.048 -0.163 0.000 1.146 233 H CB -1.166 28.542 29.762 -0.089 0.000 1.382 233 H HN 0.391 nan 8.280 nan 0.000 0.577 234 N N 0.956 119.615 118.700 -0.069 0.000 2.529 234 N HA 0.106 4.855 4.740 0.014 0.000 0.278 234 N C -0.415 175.083 175.510 -0.020 0.000 1.146 234 N CA -0.582 52.471 53.050 0.005 0.000 0.980 234 N CB 0.905 39.385 38.487 -0.012 0.000 1.124 234 N HN 0.122 nan 8.380 nan 0.000 0.458 235 K N 1.280 121.739 120.400 0.099 0.000 2.143 235 K HA 0.171 4.499 4.320 0.014 0.000 0.272 235 K C -0.754 175.962 176.600 0.194 0.000 1.001 235 K CA -0.558 55.790 56.287 0.102 0.000 0.915 235 K CB 0.635 33.167 32.500 0.054 0.000 1.047 235 K HN 0.381 nan 8.250 nan 0.000 0.458 236 N N 2.767 121.579 118.700 0.187 0.000 2.500 236 N HA 0.210 4.958 4.740 0.014 0.000 0.236 236 N C 0.205 175.726 175.510 0.018 0.000 1.022 236 N CA -0.143 52.995 53.050 0.148 0.000 0.935 236 N CB 1.139 39.732 38.487 0.177 0.000 1.147 236 N HN 0.778 nan 8.380 nan 0.000 0.512 237 G N 2.375 111.096 108.800 -0.132 0.000 2.880 237 G HA2 0.007 3.975 3.960 0.014 0.000 0.209 237 G HA3 0.007 3.975 3.960 0.014 0.000 0.209 237 G C 0.273 175.005 174.900 -0.280 0.000 1.157 237 G CA -0.194 44.778 45.100 -0.213 0.000 0.779 237 G HN 0.460 nan 8.290 nan 0.000 0.539 238 F N 1.500 121.346 119.950 -0.174 0.000 2.572 238 F HA 0.320 4.857 4.527 0.016 0.000 0.370 238 F C 0.779 176.505 175.800 -0.122 0.000 1.103 238 F CA 0.211 58.098 58.000 -0.189 0.000 1.286 238 F CB 0.867 39.721 39.000 -0.245 0.000 1.105 238 F HN -0.218 nan 8.300 nan 0.000 0.583 239 K N 2.971 123.416 120.400 0.075 0.000 2.385 239 K HA 0.413 4.741 4.320 0.014 0.000 0.248 239 K C -1.066 175.546 176.600 0.020 0.000 0.955 239 K CA -1.280 55.023 56.287 0.027 0.000 0.816 239 K CB 2.283 34.784 32.500 0.003 0.000 1.250 239 K HN 0.361 nan 8.250 nan 0.000 0.434 240 L N 1.281 122.501 121.223 -0.006 0.000 2.578 240 L HA 0.058 4.407 4.340 0.014 0.000 0.279 240 L C 1.399 178.264 176.870 -0.007 0.000 1.227 240 L CA 2.321 57.146 54.840 -0.025 0.000 0.900 240 L CB -0.193 41.847 42.059 -0.032 0.000 1.144 240 L HN 1.030 nan 8.230 nan 0.000 0.496 241 G N 2.724 111.520 108.800 -0.006 0.000 2.284 241 G HA2 -0.278 3.690 3.960 0.014 0.000 0.230 241 G HA3 -0.278 3.690 3.960 0.014 0.000 0.230 241 G C 0.528 175.461 174.900 0.054 0.000 1.021 241 G CA 0.134 45.245 45.100 0.019 0.000 0.619 241 G HN 0.497 nan 8.290 nan 0.000 0.510 242 M N 1.156 120.793 119.600 0.061 0.000 2.249 242 M HA 0.319 4.808 4.480 0.014 0.000 0.340 242 M C 0.592 176.974 176.300 0.136 0.000 1.166 242 M CA 0.876 56.236 55.300 0.099 0.000 1.115 242 M CB 0.455 33.124 32.600 0.115 0.000 1.606 242 M HN 0.144 nan 8.290 nan 0.000 0.448 243 K N 3.530 124.045 120.400 0.192 0.000 2.203 243 K HA 0.858 5.186 4.320 0.014 0.000 0.251 243 K C -0.877 175.869 176.600 0.244 0.000 0.944 243 K CA -0.722 55.738 56.287 0.288 0.000 0.829 243 K CB 1.848 34.658 32.500 0.517 0.000 1.125 243 K HN 0.625 nan 8.250 nan 0.000 0.430 244 L N -2.251 119.150 121.223 0.296 0.000 2.816 244 L HA 0.553 4.902 4.340 0.014 0.000 0.262 244 L C -1.415 175.636 176.870 0.301 0.000 1.106 244 L CA -1.235 53.747 54.840 0.236 0.000 0.973 244 L CB 1.459 43.725 42.059 0.345 0.000 1.570 244 L HN 0.463 nan 8.230 nan 0.000 0.379 245 E N -0.693 119.638 120.200 0.219 0.000 2.227 245 E HA 0.784 5.142 4.350 0.014 0.000 0.268 245 E C -0.772 175.904 176.600 0.126 0.000 0.907 245 E CA -0.904 55.641 56.400 0.243 0.000 0.786 245 E CB 2.366 32.269 29.700 0.339 0.000 1.191 245 E HN 0.947 nan 8.360 nan 0.000 0.411 246 G N 1.078 109.985 108.800 0.179 0.000 2.601 246 G HA2 0.452 4.421 3.960 0.014 0.000 0.291 246 G HA3 0.452 4.421 3.960 0.014 0.000 0.291 246 G C -0.856 174.153 174.900 0.182 0.000 1.456 246 G CA -0.987 44.174 45.100 0.101 0.000 0.804 246 G HN 0.576 nan 8.290 nan 0.000 0.499 247 I N -1.303 119.285 120.570 0.030 0.000 2.662 247 I HA 0.555 4.733 4.170 0.014 0.000 0.291 247 I C -0.610 175.530 176.117 0.039 0.000 1.046 247 I CA -0.654 60.610 61.300 -0.060 0.000 1.361 247 I CB 1.452 39.353 38.000 -0.165 0.000 1.429 247 I HN 0.269 nan 8.210 nan 0.000 0.558 248 D N 5.666 126.162 120.400 0.161 0.000 2.316 248 D HA 0.289 4.938 4.640 0.014 0.000 0.245 248 D C -1.790 174.467 176.300 -0.072 0.000 1.171 248 D CA -2.501 51.592 54.000 0.156 0.000 0.856 248 D CB 1.604 42.564 40.800 0.268 0.000 1.090 248 D HN 0.307 nan 8.370 nan 0.000 0.476 249 P HA -0.149 nan 4.420 nan 0.000 0.218 249 P C 0.666 177.860 177.300 -0.177 0.000 1.146 249 P CA 1.299 64.233 63.100 -0.277 0.000 0.813 249 P CB 0.229 31.651 31.700 -0.463 0.000 0.778 250 Q N -2.559 117.113 119.800 -0.214 0.000 2.319 250 Q HA 0.027 4.375 4.340 0.014 0.000 0.202 250 Q C 0.003 175.677 176.000 -0.544 0.000 0.896 250 Q CA 0.492 56.096 55.803 -0.331 0.000 0.942 250 Q CB 0.295 28.819 28.738 -0.356 0.000 1.083 250 Q HN 0.482 nan 8.270 nan 0.000 0.510 251 H N -0.180 118.869 119.070 -0.035 0.000 2.696 251 H HA 0.112 4.677 4.556 0.014 0.000 0.221 251 H C -2.111 173.246 175.328 0.048 0.000 1.399 251 H CA -1.351 54.706 56.048 0.015 0.000 1.408 251 H CB 1.021 30.807 29.762 0.039 0.000 1.853 251 H HN 0.063 nan 8.280 nan 0.000 0.546 252 P HA -0.137 nan 4.420 nan 0.000 0.231 252 P C 1.272 178.722 177.300 0.250 0.000 1.154 252 P CA 1.008 64.250 63.100 0.236 0.000 0.762 252 P CB 0.177 32.071 31.700 0.323 0.000 0.790 253 S N -2.589 113.175 115.700 0.106 0.000 2.517 253 S HA 0.168 4.647 4.470 0.014 0.000 0.214 253 S C 0.934 175.513 174.600 -0.035 0.000 0.991 253 S CA -0.296 57.934 58.200 0.050 0.000 0.906 253 S CB -0.440 62.764 63.200 0.007 0.000 0.789 253 S HN 0.027 nan 8.310 nan 0.000 0.513 254 M N 1.579 121.142 119.600 -0.063 0.000 2.404 254 M HA 0.477 4.966 4.480 0.014 0.000 0.338 254 M C -1.590 174.573 176.300 -0.229 0.000 1.150 254 M CA -0.633 54.601 55.300 -0.110 0.000 1.016 254 M CB 1.512 34.106 32.600 -0.010 0.000 1.672 254 M HN 0.101 nan 8.290 nan 0.000 0.448 255 Y N 1.662 121.966 120.300 0.007 0.000 2.341 255 Y HA 0.628 5.187 4.550 0.014 0.000 0.337 255 Y C -0.763 175.008 175.900 -0.213 0.000 1.014 255 Y CA -0.379 57.753 58.100 0.053 0.000 1.111 255 Y CB 1.122 39.671 38.460 0.148 0.000 1.194 255 Y HN 0.460 nan 8.280 nan 0.000 0.462 256 F N 1.800 121.839 119.950 0.148 0.000 2.620 256 F HA 0.589 5.127 4.527 0.019 0.000 0.320 256 F C -0.464 175.319 175.800 -0.028 0.000 1.069 256 F CA -1.235 56.785 58.000 0.032 0.000 0.953 256 F CB 1.285 40.377 39.000 0.154 0.000 1.322 256 F HN 0.185 nan 8.300 nan 0.000 0.479 257 I N 2.972 123.599 120.570 0.094 0.000 2.371 257 I HA 0.306 4.485 4.170 0.014 0.000 0.290 257 I C -0.795 175.368 176.117 0.077 0.000 1.028 257 I CA 0.038 61.372 61.300 0.056 0.000 1.345 257 I CB 0.483 38.328 38.000 -0.257 0.000 1.407 257 I HN 0.228 nan 8.210 nan 0.000 0.501 258 L N 5.565 126.843 121.223 0.092 0.000 2.341 258 L HA 0.641 4.989 4.340 0.014 0.000 0.267 258 L C -0.323 176.580 176.870 0.055 0.000 1.009 258 L CA -0.610 54.201 54.840 -0.049 0.000 0.819 258 L CB 2.247 44.175 42.059 -0.219 0.000 1.323 258 L HN 0.423 nan 8.230 nan 0.000 0.425 259 T N 0.551 115.119 114.554 0.022 0.000 2.863 259 T HA 0.389 4.748 4.350 0.014 0.000 0.285 259 T C -0.379 174.283 174.700 -0.063 0.000 1.009 259 T CA -0.478 61.655 62.100 0.056 0.000 0.989 259 T CB 2.161 71.111 68.868 0.136 0.000 1.004 259 T HN 0.186 nan 8.240 nan 0.000 0.455 260 V N 3.192 123.059 119.914 -0.078 0.000 2.421 260 V HA 0.290 4.419 4.120 0.014 0.000 0.271 260 V C 1.147 177.152 176.094 -0.149 0.000 1.031 260 V CA 0.220 62.420 62.300 -0.167 0.000 1.032 260 V CB 0.351 32.109 31.823 -0.108 0.000 1.009 260 V HN 1.150 nan 8.190 nan 0.000 0.477 261 A N 4.530 127.216 122.820 -0.222 0.000 2.115 261 A HA 0.313 4.642 4.320 0.014 0.000 0.211 261 A C 0.756 178.209 177.584 -0.219 0.000 1.169 261 A CA 0.285 52.202 52.037 -0.200 0.000 0.787 261 A CB 0.252 19.128 19.000 -0.206 0.000 0.858 261 A HN 0.758 nan 8.150 nan 0.000 0.474 262 E N -1.025 118.997 120.200 -0.297 0.000 2.378 262 E HA 0.491 4.850 4.350 0.014 0.000 0.283 262 E C -2.151 174.314 176.600 -0.225 0.000 0.979 262 E CA -0.451 55.803 56.400 -0.244 0.000 0.795 262 E CB 2.154 31.680 29.700 -0.291 0.000 1.221 262 E HN -0.034 nan 8.360 nan 0.000 0.428 263 V N 2.438 122.311 119.914 -0.069 0.000 2.540 263 V HA 0.564 4.693 4.120 0.014 0.000 0.302 263 V C -0.825 175.324 176.094 0.091 0.000 1.035 263 V CA -0.711 61.591 62.300 0.004 0.000 0.873 263 V CB 1.551 33.378 31.823 0.007 0.000 0.992 263 V HN 0.796 nan 8.190 nan 0.000 0.428 264 C N 4.677 124.084 119.300 0.178 0.000 2.727 264 C HA 0.705 5.174 4.460 0.014 0.000 0.369 264 C C 0.897 175.979 174.990 0.154 0.000 1.067 264 C CA 0.454 59.538 59.018 0.109 0.000 1.273 264 C CB -0.163 27.629 27.740 0.087 0.000 1.778 264 C HN 1.649 nan 8.230 nan 0.000 0.467 265 G N 4.579 113.421 108.800 0.070 0.000 2.596 265 G HA2 -0.350 3.618 3.960 0.014 0.000 0.295 265 G HA3 -0.350 3.618 3.960 0.014 0.000 0.295 265 G C 0.170 175.155 174.900 0.142 0.000 1.240 265 G CA 1.075 46.225 45.100 0.084 0.000 0.985 265 G HN 1.362 nan 8.290 nan 0.000 0.555 266 Y N 3.804 124.051 120.300 -0.088 0.000 2.537 266 Y HA 0.490 5.049 4.550 0.014 0.000 0.303 266 Y C 1.499 177.468 175.900 0.114 0.000 1.176 266 Y CA 0.313 58.383 58.100 -0.049 0.000 1.273 266 Y CB -0.188 38.141 38.460 -0.218 0.000 1.110 266 Y HN 0.425 nan 8.280 nan 0.000 0.518 267 R N 0.443 121.060 120.500 0.195 0.000 2.892 267 R HA 0.779 5.127 4.340 0.014 0.000 0.265 267 R C -1.503 174.902 176.300 0.175 0.000 1.025 267 R CA -1.123 55.111 56.100 0.224 0.000 0.982 267 R CB 2.053 32.625 30.300 0.455 0.000 1.185 267 R HN 0.157 nan 8.270 nan 0.000 0.484 268 L N -2.058 119.198 121.223 0.056 0.000 2.466 268 L HA 0.661 5.009 4.340 0.014 0.000 0.258 268 L C -0.926 175.601 176.870 -0.571 0.000 0.973 268 L CA -1.161 53.535 54.840 -0.242 0.000 0.826 268 L CB 2.258 44.075 42.059 -0.403 0.000 1.372 268 L HN 0.492 nan 8.230 nan 0.000 0.409 269 R N 2.374 122.275 120.500 -0.999 0.000 2.229 269 R HA 0.759 5.108 4.340 0.014 0.000 0.328 269 R C -1.463 174.355 176.300 -0.803 0.000 1.009 269 R CA -0.432 54.894 56.100 -1.290 0.000 0.864 269 R CB 1.051 30.354 30.300 -1.662 0.000 1.085 269 R HN 0.789 nan 8.270 nan 0.000 0.453 270 L N 3.600 124.298 121.223 -0.874 0.000 2.334 270 L HA 0.435 4.784 4.340 0.014 0.000 0.275 270 L C -0.022 176.571 176.870 -0.462 0.000 1.036 270 L CA -0.844 53.559 54.840 -0.728 0.000 0.807 270 L CB 1.593 43.026 42.059 -1.043 0.000 1.231 270 L HN 0.608 nan 8.230 nan 0.000 0.438 271 H N 2.159 121.030 119.070 -0.332 0.000 2.600 271 H HA 0.324 4.888 4.556 0.013 0.000 0.357 271 H C -1.428 173.863 175.328 -0.062 0.000 1.106 271 H CA -0.742 55.242 56.048 -0.106 0.000 1.193 271 H CB 1.573 31.304 29.762 -0.051 0.000 1.594 271 H HN 0.351 nan 8.280 nan 0.000 0.526 272 F N 3.562 123.164 119.950 -0.579 0.000 2.468 272 F HA 0.030 4.562 4.527 0.009 0.000 0.356 272 F C 0.569 176.156 175.800 -0.354 0.000 1.167 272 F CA -0.170 57.597 58.000 -0.388 0.000 1.135 272 F CB -0.010 38.700 39.000 -0.482 0.000 1.197 272 F HN 0.517 nan 8.300 nan 0.000 0.569 273 D N 2.456 122.895 120.400 0.064 0.000 2.658 273 D HA 0.225 4.873 4.640 0.014 0.000 0.230 273 D C 1.209 177.615 176.300 0.178 0.000 1.118 273 D CA 1.868 55.986 54.000 0.197 0.000 0.848 273 D CB 0.511 41.440 40.800 0.216 0.000 1.160 273 D HN 0.828 nan 8.370 nan 0.000 0.497 274 G N 1.122 110.024 108.800 0.169 0.000 2.205 274 G HA2 -0.316 3.653 3.960 0.014 0.000 0.261 274 G HA3 -0.316 3.653 3.960 0.014 0.000 0.261 274 G C 0.062 174.841 174.900 -0.202 0.000 0.980 274 G CA 0.199 45.296 45.100 -0.005 0.000 0.632 274 G HN 0.480 nan 8.290 nan 0.000 0.533 275 Y N 1.275 121.564 120.300 -0.017 0.000 2.519 275 Y HA 0.611 5.168 4.550 0.011 0.000 0.324 275 Y C 1.202 177.147 175.900 0.075 0.000 1.214 275 Y CA -0.197 57.848 58.100 -0.091 0.000 1.260 275 Y CB 1.356 39.587 38.460 -0.382 0.000 1.311 275 Y HN 0.365 nan 8.280 nan 0.000 0.505 276 S N 0.098 115.986 115.700 0.313 0.000 2.585 276 S HA 0.125 4.603 4.470 0.014 0.000 0.273 276 S C -0.007 174.825 174.600 0.387 0.000 1.339 276 S CA -0.903 57.489 58.200 0.319 0.000 1.028 276 S CB 0.865 64.217 63.200 0.255 0.000 0.906 276 S HN 0.745 nan 8.310 nan 0.000 0.528 280 D N 1.952 122.576 120.400 0.374 0.000 2.478 280 D HA 0.279 4.927 4.640 0.014 0.000 0.234 280 D C 0.010 176.513 176.300 0.339 0.000 1.154 280 D CA 0.923 55.098 54.000 0.293 0.000 0.874 280 D CB 0.490 41.371 40.800 0.135 0.000 1.198 280 D HN 0.231 nan 8.370 nan 0.000 0.455 281 F N -1.227 118.710 119.950 -0.022 0.000 2.662 281 F HA 0.698 5.232 4.527 0.011 0.000 0.312 281 F C -1.703 174.043 175.800 -0.091 0.000 1.113 281 F CA -1.605 56.410 58.000 0.025 0.000 0.951 281 F CB 0.760 39.800 39.000 0.066 0.000 1.344 281 F HN 0.156 nan 8.300 nan 0.000 0.462 282 W N 2.060 123.386 121.300 0.043 0.000 2.551 282 W HA 0.755 5.406 4.660 -0.015 0.000 0.330 282 W C -0.671 175.845 176.519 -0.006 0.000 1.063 282 W CA -0.773 56.532 57.345 -0.068 0.000 1.222 282 W CB 1.897 31.361 29.460 0.007 0.000 1.349 282 W HN 0.596 nan 8.180 nan 0.000 0.536 283 V N -0.408 119.576 119.914 0.117 0.000 3.181 283 V HA 0.590 4.719 4.120 0.014 0.000 0.308 283 V C -0.673 175.441 176.094 0.033 0.000 1.214 283 V CA -1.619 60.719 62.300 0.062 0.000 1.053 283 V CB 1.619 33.404 31.823 -0.064 0.000 1.069 283 V HN 0.608 nan 8.190 nan 0.000 0.441 284 N N 0.389 119.099 118.700 0.017 0.000 2.495 284 N HA 0.636 5.385 4.740 0.014 0.000 0.280 284 N C 1.122 176.476 175.510 -0.261 0.000 1.168 284 N CA -0.133 52.905 53.050 -0.019 0.000 0.978 284 N CB 1.715 40.293 38.487 0.152 0.000 1.191 284 N HN 1.007 nan 8.380 nan 0.000 0.497 285 A N 1.205 123.669 122.820 -0.593 0.000 2.070 285 A HA -0.168 4.161 4.320 0.014 0.000 0.220 285 A C 1.198 178.612 177.584 -0.282 0.000 1.159 285 A CA 1.205 52.927 52.037 -0.525 0.000 0.656 285 A CB -0.551 18.037 19.000 -0.688 0.000 0.800 285 A HN 0.818 nan 8.150 nan 0.000 0.453 286 N N -0.141 118.424 118.700 -0.225 0.000 2.327 286 N HA 0.052 4.800 4.740 0.014 0.000 0.231 286 N C 0.050 175.581 175.510 0.035 0.000 1.130 286 N CA 0.507 53.591 53.050 0.057 0.000 0.845 286 N CB -0.483 38.171 38.487 0.278 0.000 1.073 286 N HN 0.142 nan 8.380 nan 0.000 0.496 287 S N 1.694 117.367 115.700 -0.046 0.000 2.549 287 S HA 0.183 4.662 4.470 0.014 0.000 0.283 287 S C -1.263 173.279 174.600 -0.097 0.000 1.320 287 S CA -0.956 57.202 58.200 -0.071 0.000 1.058 287 S CB 0.822 63.952 63.200 -0.116 0.000 0.882 287 S HN 0.236 nan 8.310 nan 0.000 0.498 288 P HA 0.166 nan 4.420 nan 0.000 0.251 288 P C -0.083 176.981 177.300 -0.394 0.000 1.223 288 P CA 0.269 63.257 63.100 -0.187 0.000 0.796 288 P CB 0.179 31.801 31.700 -0.131 0.000 1.068 289 D N 0.656 120.822 120.400 -0.390 0.000 2.339 289 D HA 0.115 4.763 4.640 0.014 0.000 0.217 289 D C 1.153 177.122 176.300 -0.551 0.000 1.050 289 D CA 0.300 54.008 54.000 -0.488 0.000 0.856 289 D CB 0.584 41.189 40.800 -0.325 0.000 0.922 289 D HN 0.398 nan 8.370 nan 0.000 0.518 290 I N -2.116 118.095 120.570 -0.598 0.000 2.693 290 I HA 0.583 4.761 4.170 0.014 0.000 0.303 290 I C -0.854 174.771 176.117 -0.820 0.000 1.025 290 I CA -0.918 60.102 61.300 -0.467 0.000 1.086 290 I CB 1.945 39.880 38.000 -0.108 0.000 1.268 290 I HN -0.272 nan 8.210 nan 0.000 0.440 291 H N 2.039 120.873 119.070 -0.394 0.000 2.961 291 H HA 0.489 5.055 4.556 0.015 0.000 0.371 291 H C -2.752 172.020 175.328 -0.926 0.000 1.190 291 H CA -1.631 53.865 56.048 -0.920 0.000 1.138 291 H CB 2.145 31.113 29.762 -1.322 0.000 1.816 291 H HN 0.477 nan 8.280 nan 0.000 0.551 292 P HA 0.095 nan 4.420 nan 0.000 0.272 292 P C -0.395 176.759 177.300 -0.242 0.000 1.223 292 P CA -0.326 62.383 63.100 -0.651 0.000 0.784 292 P CB 0.654 32.031 31.700 -0.539 0.000 0.923 293 A N 1.763 124.370 122.820 -0.356 0.000 2.565 293 A HA 0.360 4.688 4.320 0.014 0.000 0.237 293 A C 1.529 178.916 177.584 -0.328 0.000 1.053 293 A CA 0.999 52.604 52.037 -0.720 0.000 0.755 293 A CB -1.570 16.383 19.000 -1.745 0.000 0.980 293 A HN 0.909 nan 8.150 nan 0.000 0.506 294 G N 0.928 109.761 108.800 0.055 0.000 2.213 294 G HA2 -0.331 3.638 3.960 0.014 0.000 0.236 294 G HA3 -0.331 3.638 3.960 0.014 0.000 0.236 294 G C 0.843 175.799 174.900 0.092 0.000 0.991 294 G CA 0.960 46.148 45.100 0.148 0.000 0.629 294 G HN 1.367 nan 8.290 nan 0.000 0.517 295 W N 1.835 123.137 121.300 0.004 0.000 2.335 295 W HA 0.000 4.670 4.660 0.016 0.000 0.311 295 W C 2.347 178.809 176.519 -0.095 0.000 1.213 295 W CA 3.131 60.416 57.345 -0.099 0.000 1.274 295 W CB -0.614 28.748 29.460 -0.163 0.000 1.148 295 W HN 0.576 nan 8.180 nan 0.000 0.498 296 F N 0.755 120.743 119.950 0.064 0.000 2.250 296 F HA -0.119 4.417 4.527 0.015 0.000 0.301 296 F C 1.874 177.573 175.800 -0.168 0.000 1.077 296 F CA 2.067 59.985 58.000 -0.137 0.000 1.348 296 F CB -1.340 37.710 39.000 0.083 0.000 1.040 296 F HN 0.096 nan 8.300 nan 0.000 0.509 297 E N 0.426 119.919 120.200 -1.178 0.000 2.122 297 E HA -0.070 4.289 4.350 0.014 0.000 0.190 297 E C 1.966 178.272 176.600 -0.490 0.000 0.977 297 E CA 0.504 56.354 56.400 -0.917 0.000 0.820 297 E CB 0.038 29.197 29.700 -0.902 0.000 0.770 297 E HN 0.462 nan 8.360 nan 0.000 0.462 298 K N -0.376 119.761 120.400 -0.437 0.000 2.228 298 K HA -0.035 4.294 4.320 0.014 0.000 0.202 298 K C 1.766 178.133 176.600 -0.388 0.000 1.051 298 K CA 1.497 57.584 56.287 -0.334 0.000 0.960 298 K CB 0.243 32.588 32.500 -0.258 0.000 0.743 298 K HN 0.160 nan 8.250 nan 0.000 0.458 299 T N -3.308 110.902 114.554 -0.574 0.000 3.069 299 T HA 0.221 4.579 4.350 0.014 0.000 0.252 299 T C 1.189 175.617 174.700 -0.455 0.000 1.053 299 T CA 0.271 62.040 62.100 -0.551 0.000 0.964 299 T CB 0.720 69.030 68.868 -0.931 0.000 1.005 299 T HN 0.269 nan 8.240 nan 0.000 0.532 300 G N 1.188 109.752 108.800 -0.394 0.000 2.143 300 G HA2 -0.226 3.742 3.960 0.014 0.000 0.248 300 G HA3 -0.226 3.742 3.960 0.014 0.000 0.248 300 G C -0.171 174.523 174.900 -0.344 0.000 0.991 300 G CA 0.158 45.060 45.100 -0.329 0.000 0.689 300 G HN 0.748 nan 8.290 nan 0.000 0.522 301 H N -0.344 118.575 119.070 -0.253 0.000 2.499 301 H HA 0.645 5.210 4.556 0.015 0.000 0.352 301 H C 0.537 175.938 175.328 0.121 0.000 1.237 301 H CA 0.053 56.047 56.048 -0.091 0.000 1.343 301 H CB 0.961 30.553 29.762 -0.284 0.000 1.578 301 H HN 0.226 nan 8.280 nan 0.000 0.577 302 K N 1.369 121.957 120.400 0.313 0.000 2.156 302 K HA 0.365 4.694 4.320 0.014 0.000 0.271 302 K C -1.397 175.305 176.600 0.169 0.000 0.995 302 K CA -0.850 55.580 56.287 0.239 0.000 0.890 302 K CB 0.742 33.327 32.500 0.142 0.000 1.073 302 K HN 0.306 nan 8.250 nan 0.000 0.454 303 L N 4.457 125.635 121.223 -0.075 0.000 2.319 303 L HA 0.275 4.624 4.340 0.014 0.000 0.281 303 L C -0.941 175.661 176.870 -0.447 0.000 1.005 303 L CA -0.283 54.321 54.840 -0.394 0.000 0.828 303 L CB 1.564 42.954 42.059 -1.115 0.000 1.227 303 L HN 0.600 nan 8.230 nan 0.000 0.415 304 Q N 6.475 125.965 119.800 -0.517 0.000 2.337 304 Q HA 0.321 4.670 4.340 0.014 0.000 0.270 304 Q C -2.280 173.428 176.000 -0.486 0.000 1.002 304 Q CA -1.529 53.942 55.803 -0.554 0.000 0.888 304 Q CB 0.468 28.565 28.738 -1.069 0.000 1.222 304 Q HN 0.482 nan 8.270 nan 0.000 0.400 305 P HA 0.313 nan 4.420 nan 0.000 0.279 305 P C -2.540 174.648 177.300 -0.186 0.000 1.252 305 P CA -1.796 61.062 63.100 -0.404 0.000 0.811 305 P CB 0.169 31.759 31.700 -0.184 0.000 1.035 306 P HA 0.054 nan 4.420 nan 0.000 0.267 306 P C 0.072 177.378 177.300 0.011 0.000 1.200 306 P CA 0.158 63.190 63.100 -0.113 0.000 0.772 306 P CB 0.226 31.742 31.700 -0.307 0.000 0.855 307 K N 2.160 122.474 120.400 -0.144 0.000 2.366 307 K HA 0.176 4.504 4.320 0.014 0.000 0.279 307 K C 0.885 177.444 176.600 -0.068 0.000 1.098 307 K CA 0.993 57.092 56.287 -0.313 0.000 1.087 307 K CB -1.143 30.809 32.500 -0.913 0.000 0.901 307 K HN 0.797 nan 8.250 nan 0.000 0.463 308 G N 3.040 111.859 108.800 0.031 0.000 2.318 308 G HA2 -0.190 3.779 3.960 0.014 0.000 0.172 308 G HA3 -0.190 3.779 3.960 0.014 0.000 0.172 308 G C -0.707 174.252 174.900 0.099 0.000 1.002 308 G CA -0.544 44.597 45.100 0.068 0.000 0.697 308 G HN 0.527 nan 8.290 nan 0.000 0.483 309 Y N 0.423 120.711 120.300 -0.021 0.000 2.699 309 Y HA 0.797 5.356 4.550 0.014 0.000 0.326 309 Y C 0.619 176.509 175.900 -0.016 0.000 1.141 309 Y CA -0.648 57.448 58.100 -0.006 0.000 1.246 309 Y CB 1.333 39.782 38.460 -0.017 0.000 1.426 309 Y HN -0.016 nan 8.280 nan 0.000 0.559 310 K N -0.162 120.358 120.400 0.200 0.000 2.527 310 K HA 0.235 4.563 4.320 0.014 0.000 0.260 310 K C -0.021 176.664 176.600 0.140 0.000 0.937 310 K CA -0.679 55.670 56.287 0.103 0.000 0.826 310 K CB 2.323 34.855 32.500 0.054 0.000 1.359 310 K HN 0.599 nan 8.250 nan 0.000 0.434 311 E N 1.122 121.367 120.200 0.074 0.000 2.160 311 E HA -0.209 4.149 4.350 0.014 0.000 0.195 311 E C 0.530 177.216 176.600 0.143 0.000 0.991 311 E CA 1.420 57.874 56.400 0.090 0.000 0.810 311 E CB 0.157 29.879 29.700 0.037 0.000 0.742 311 E HN 0.431 nan 8.360 nan 0.000 0.466 312 E N 0.661 120.922 120.200 0.102 0.000 2.396 312 E HA -0.176 4.182 4.350 0.014 0.000 0.200 312 E C 0.704 177.362 176.600 0.097 0.000 1.023 312 E CA 1.040 57.492 56.400 0.087 0.000 0.857 312 E CB -0.142 29.591 29.700 0.054 0.000 0.775 312 E HN 0.489 nan 8.360 nan 0.000 0.525 313 E N -0.821 119.463 120.200 0.140 0.000 2.968 313 E HA 0.124 4.483 4.350 0.014 0.000 0.202 313 E C -0.593 176.165 176.600 0.263 0.000 0.979 313 E CA -0.461 56.024 56.400 0.141 0.000 1.192 313 E CB -0.110 29.628 29.700 0.063 0.000 1.059 313 E HN 0.086 nan 8.360 nan 0.000 0.470 314 F N 2.738 122.754 119.950 0.109 0.000 2.458 314 F HA 0.539 5.074 4.527 0.014 0.000 0.336 314 F C -0.823 174.980 175.800 0.005 0.000 1.114 314 F CA -0.466 57.545 58.000 0.019 0.000 0.987 314 F CB 1.784 40.669 39.000 -0.191 0.000 1.130 314 F HN 0.054 nan 8.300 nan 0.000 0.458 315 S N 3.542 118.578 115.700 -1.107 0.000 2.562 315 S HA 0.218 4.696 4.470 0.014 0.000 0.274 315 S C -0.159 173.905 174.600 -0.893 0.000 1.160 315 S CA -1.037 56.776 58.200 -0.646 0.000 0.933 315 S CB 0.409 63.496 63.200 -0.189 0.000 1.100 315 S HN 0.890 nan 8.310 nan 0.000 0.468 316 W N 2.460 123.504 121.300 -0.427 0.000 2.329 316 W HA -0.178 4.489 4.660 0.012 0.000 0.324 316 W C 3.017 179.510 176.519 -0.043 0.000 1.222 316 W CA 2.726 59.993 57.345 -0.130 0.000 1.270 316 W CB -0.672 28.866 29.460 0.131 0.000 1.167 316 W HN 0.984 nan 8.180 nan 0.000 0.467 317 S N -0.361 115.484 115.700 0.241 0.000 2.399 317 S HA -0.422 4.056 4.470 0.014 0.000 0.235 317 S C 1.786 176.443 174.600 0.095 0.000 1.063 317 S CA 1.953 60.243 58.200 0.150 0.000 1.070 317 S CB -0.896 62.363 63.200 0.098 0.000 0.904 317 S HN 0.497 nan 8.310 nan 0.000 0.456 318 Q N -0.799 119.023 119.800 0.036 0.000 2.339 318 Q HA -0.006 4.343 4.340 0.014 0.000 0.205 318 Q C 1.871 177.905 176.000 0.056 0.000 0.925 318 Q CA 0.660 56.482 55.803 0.031 0.000 0.898 318 Q CB -0.248 28.499 28.738 0.015 0.000 1.013 318 Q HN 0.760 nan 8.270 nan 0.000 0.504 319 Y N 0.728 120.947 120.300 -0.135 0.000 2.263 319 Y HA -0.147 4.410 4.550 0.013 0.000 0.292 319 Y C 1.777 177.701 175.900 0.039 0.000 1.130 319 Y CA 0.825 58.868 58.100 -0.095 0.000 1.179 319 Y CB -0.139 38.131 38.460 -0.318 0.000 0.998 319 Y HN 0.097 nan 8.280 nan 0.000 0.532 320 L N 0.684 121.962 121.223 0.092 0.000 2.046 320 L HA -0.159 4.190 4.340 0.014 0.000 0.208 320 L C 2.704 179.579 176.870 0.009 0.000 1.077 320 L CA 1.924 56.822 54.840 0.097 0.000 0.747 320 L CB -1.009 41.197 42.059 0.244 0.000 0.896 320 L HN 0.231 nan 8.230 nan 0.000 0.432 321 R N -1.578 118.934 120.500 0.021 0.000 2.073 321 R HA -0.118 4.230 4.340 0.014 0.000 0.229 321 R C 2.451 178.740 176.300 -0.019 0.000 1.120 321 R CA 1.432 57.538 56.100 0.011 0.000 0.967 321 R CB -0.320 29.995 30.300 0.025 0.000 0.862 321 R HN 0.254 nan 8.270 nan 0.000 0.436 322 S N -0.568 115.113 115.700 -0.033 0.000 2.419 322 S HA -0.100 4.378 4.470 0.014 0.000 0.233 322 S C 1.562 176.106 174.600 -0.094 0.000 1.016 322 S CA 1.733 59.912 58.200 -0.035 0.000 0.974 322 S CB -0.121 63.092 63.200 0.022 0.000 0.786 322 S HN 0.719 nan 8.310 nan 0.000 0.492 323 T N -2.222 112.224 114.554 -0.180 0.000 3.023 323 T HA 0.336 4.694 4.350 0.014 0.000 0.253 323 T C 0.548 175.198 174.700 -0.083 0.000 1.038 323 T CA -0.246 61.745 62.100 -0.182 0.000 0.962 323 T CB -0.230 68.420 68.868 -0.363 0.000 1.018 323 T HN 0.421 nan 8.240 nan 0.000 0.521 324 R N 0.544 121.014 120.500 -0.050 0.000 3.516 324 R HA -0.122 4.227 4.340 0.014 0.000 0.271 324 R C 0.137 176.437 176.300 -0.000 0.000 1.098 324 R CA 0.359 56.450 56.100 -0.014 0.000 0.732 324 R CB -2.377 27.917 30.300 -0.011 0.000 1.152 324 R HN 0.710 nan 8.270 nan 0.000 0.455 325 A N 0.353 123.178 122.820 0.008 0.000 2.322 325 A HA 0.695 5.023 4.320 0.014 0.000 0.327 325 A C -0.328 177.303 177.584 0.078 0.000 1.134 325 A CA -0.622 51.440 52.037 0.042 0.000 0.831 325 A CB 1.330 20.363 19.000 0.055 0.000 1.288 325 A HN 0.182 nan 8.150 nan 0.000 0.472 326 Q N -0.403 119.446 119.800 0.082 0.000 2.301 326 Q HA 0.663 5.012 4.340 0.014 0.000 0.267 326 Q C -0.298 175.764 176.000 0.103 0.000 1.035 326 Q CA -0.228 55.624 55.803 0.083 0.000 0.856 326 Q CB 2.027 30.796 28.738 0.052 0.000 1.337 326 Q HN 0.986 nan 8.270 nan 0.000 0.450 327 A N 1.007 123.873 122.820 0.077 0.000 2.310 327 A HA 0.725 5.054 4.320 0.014 0.000 0.299 327 A C -0.429 177.179 177.584 0.041 0.000 1.147 327 A CA -0.366 51.689 52.037 0.030 0.000 0.818 327 A CB 0.462 19.394 19.000 -0.113 0.000 1.096 327 A HN 0.782 nan 8.150 nan 0.000 0.495 328 A N 4.555 127.431 122.820 0.093 0.000 2.545 328 A HA 0.482 4.811 4.320 0.014 0.000 0.253 328 A C -1.896 175.748 177.584 0.100 0.000 1.074 328 A CA -0.844 51.247 52.037 0.090 0.000 0.760 328 A CB -0.667 18.467 19.000 0.223 0.000 1.005 328 A HN 0.666 nan 8.150 nan 0.000 0.506 329 P HA -0.005 nan 4.420 nan 0.000 0.266 329 P C 0.413 177.763 177.300 0.083 0.000 1.195 329 P CA -0.075 63.047 63.100 0.037 0.000 0.768 329 P CB 0.694 32.435 31.700 0.068 0.000 0.838 330 K N 3.193 123.689 120.400 0.160 0.000 2.283 330 K HA -0.172 4.157 4.320 0.014 0.000 0.202 330 K C 1.730 178.466 176.600 0.225 0.000 1.048 330 K CA 1.143 57.561 56.287 0.218 0.000 0.948 330 K CB -0.668 31.886 32.500 0.091 0.000 0.742 330 K HN 0.557 nan 8.250 nan 0.000 0.458 331 H N 0.885 120.027 119.070 0.121 0.000 2.457 331 H HA -0.042 4.523 4.556 0.015 0.000 0.294 331 H C 1.910 177.270 175.328 0.054 0.000 1.064 331 H CA 0.624 56.722 56.048 0.084 0.000 1.330 331 H CB -0.422 29.357 29.762 0.028 0.000 1.395 331 H HN 0.154 nan 8.280 nan 0.000 0.541 332 L N 0.702 121.399 121.223 -0.877 0.000 2.447 332 L HA -0.030 4.318 4.340 0.014 0.000 0.225 332 L C -0.101 176.404 176.870 -0.608 0.000 1.148 332 L CA 0.814 55.117 54.840 -0.895 0.000 0.808 332 L CB -0.720 40.644 42.059 -1.158 0.000 0.928 332 L HN 0.014 nan 8.230 nan 0.000 0.448 333 F N -2.438 117.391 119.950 -0.201 0.000 2.408 333 F HA 0.195 4.731 4.527 0.015 0.000 0.344 333 F C 1.237 177.056 175.800 0.031 0.000 1.112 333 F CA -0.171 57.824 58.000 -0.007 0.000 1.096 333 F CB 0.988 40.004 39.000 0.026 0.000 1.129 333 F HN -0.403 nan 8.300 nan 0.000 0.486 334 V N 1.962 121.994 119.914 0.196 0.000 2.568 334 V HA -0.196 3.932 4.120 0.014 0.000 0.253 334 V C 1.239 177.457 176.094 0.207 0.000 1.072 334 V CA 2.174 64.585 62.300 0.184 0.000 1.084 334 V CB -0.131 31.799 31.823 0.179 0.000 0.676 334 V HN 0.768 nan 8.190 nan 0.000 0.469 335 S N -2.143 113.693 115.700 0.226 0.000 2.623 335 S HA 0.450 4.928 4.470 0.014 0.000 0.287 335 S C 0.440 175.173 174.600 0.222 0.000 1.123 335 S CA 0.221 58.541 58.200 0.200 0.000 1.016 335 S CB 1.450 64.729 63.200 0.131 0.000 1.233 335 S HN 0.699 nan 8.310 nan 0.000 0.512 336 Q N -0.653 119.253 119.800 0.177 0.000 1.600 336 Q HA 0.195 4.544 4.340 0.014 0.000 0.145 336 Q C -0.063 176.044 176.000 0.179 0.000 0.519 336 Q CA 0.388 56.286 55.803 0.158 0.000 0.846 336 Q CB 0.083 28.950 28.738 0.215 0.000 0.912 336 Q HN 0.835 nan 8.270 nan 0.000 0.200 337 S N -0.067 115.738 115.700 0.175 0.000 4.457 337 S HA 0.096 4.574 4.470 0.014 0.000 0.059 337 S C -0.364 174.302 174.600 0.110 0.000 0.860 337 S CA 0.656 58.950 58.200 0.157 0.000 0.870 337 S CB -0.882 62.414 63.200 0.161 0.000 0.644 337 S HN 0.694 nan 8.310 nan 0.000 0.777 338 H N -0.535 118.596 119.070 0.102 0.000 2.594 338 H HA 0.574 5.139 4.556 0.014 0.000 0.274 338 H C 0.652 176.031 175.328 0.086 0.000 0.982 338 H CA 0.667 56.762 56.048 0.079 0.000 1.228 338 H CB -0.468 29.339 29.762 0.074 0.000 1.447 338 H HN 0.195 nan 8.280 nan 0.000 0.485 339 S N 3.259 118.413 115.700 -0.910 0.000 2.715 339 S HA 0.017 4.495 4.470 0.014 0.000 0.318 339 S C -2.277 172.284 174.600 -0.065 0.000 1.242 339 S CA -0.362 57.558 58.200 -0.467 0.000 1.044 339 S CB 0.155 63.144 63.200 -0.351 0.000 0.760 339 S HN 0.408 nan 8.310 nan 0.000 0.501 340 P HA 0.243 nan 4.420 nan 0.000 0.276 340 P C -2.099 175.254 177.300 0.088 0.000 1.230 340 P CA -1.284 61.863 63.100 0.079 0.000 0.776 340 P CB -0.006 31.755 31.700 0.101 0.000 0.888 341 P HA 0.067 nan 4.420 nan 0.000 0.270 341 P C -2.430 174.957 177.300 0.144 0.000 1.227 341 P CA -1.075 62.102 63.100 0.127 0.000 0.788 341 P CB -0.738 31.033 31.700 0.117 0.000 0.926 342 P HA 0.127 nan 4.420 nan 0.000 0.271 342 P C -0.279 177.139 177.300 0.198 0.000 1.220 342 P CA -0.239 62.971 63.100 0.182 0.000 0.768 342 P CB 0.383 32.207 31.700 0.206 0.000 0.848 343 L N 3.520 124.877 121.223 0.224 0.000 2.534 343 L HA 0.209 4.558 4.340 0.014 0.000 0.271 343 L C 1.817 178.802 176.870 0.191 0.000 1.178 343 L CA 1.874 56.883 54.840 0.282 0.000 0.907 343 L CB -1.002 41.284 42.059 0.379 0.000 1.164 343 L HN 0.870 nan 8.230 nan 0.000 0.482 344 G N 2.707 111.562 108.800 0.092 0.000 2.179 344 G HA2 -0.308 3.661 3.960 0.014 0.000 0.260 344 G HA3 -0.308 3.661 3.960 0.014 0.000 0.260 344 G C 0.093 174.635 174.900 -0.597 0.000 0.977 344 G CA -0.270 44.585 45.100 -0.409 0.000 0.641 344 G HN 0.362 nan 8.290 nan 0.000 0.533 345 F N 1.557 121.280 119.950 -0.379 0.000 2.403 345 F HA 0.612 5.148 4.527 0.015 0.000 0.355 345 F C 0.469 176.099 175.800 -0.284 0.000 1.119 345 F CA -0.512 57.189 58.000 -0.498 0.000 1.007 345 F CB 1.695 40.174 39.000 -0.869 0.000 1.194 345 F HN 0.073 nan 8.300 nan 0.000 0.443 346 Q N 2.012 121.748 119.800 -0.108 0.000 2.394 346 Q HA 0.504 4.852 4.340 0.014 0.000 0.273 346 Q C -0.855 175.125 176.000 -0.034 0.000 1.089 346 Q CA -1.337 54.443 55.803 -0.038 0.000 0.812 346 Q CB 3.280 31.994 28.738 -0.041 0.000 1.353 346 Q HN 0.293 nan 8.270 nan 0.000 0.438 347 V N 1.482 121.399 119.914 0.005 0.000 2.644 347 V HA 0.045 4.174 4.120 0.014 0.000 0.305 347 V C 1.319 177.407 176.094 -0.009 0.000 1.053 347 V CA 2.273 64.578 62.300 0.009 0.000 1.186 347 V CB 0.205 32.039 31.823 0.018 0.000 0.895 347 V HN 1.168 nan 8.190 nan 0.000 0.490 348 G N 3.737 112.536 108.800 -0.002 0.000 2.254 348 G HA2 -0.227 3.741 3.960 0.014 0.000 0.225 348 G HA3 -0.227 3.741 3.960 0.014 0.000 0.225 348 G C 0.215 175.108 174.900 -0.010 0.000 1.003 348 G CA 0.130 45.228 45.100 -0.003 0.000 0.622 348 G HN 0.539 nan 8.290 nan 0.000 0.507 349 M N 0.926 120.501 119.600 -0.041 0.000 2.232 349 M HA 0.414 4.902 4.480 0.014 0.000 0.321 349 M C 0.646 176.934 176.300 -0.019 0.000 1.101 349 M CA 0.638 55.894 55.300 -0.073 0.000 1.181 349 M CB 0.607 33.102 32.600 -0.175 0.000 1.432 349 M HN 0.119 nan 8.290 nan 0.000 0.457 350 K N 2.357 122.751 120.400 -0.011 0.000 2.281 350 K HA 0.891 5.220 4.320 0.014 0.000 0.242 350 K C -0.991 175.613 176.600 0.007 0.000 0.971 350 K CA -0.794 55.547 56.287 0.091 0.000 0.834 350 K CB 2.190 34.852 32.500 0.270 0.000 1.181 350 K HN 0.671 nan 8.250 nan 0.000 0.435 351 L N -2.670 118.632 121.223 0.132 0.000 2.963 351 L HA 0.521 4.870 4.340 0.014 0.000 0.273 351 L C -1.559 175.480 176.870 0.282 0.000 1.078 351 L CA -1.186 53.722 54.840 0.113 0.000 0.970 351 L CB 1.658 43.858 42.059 0.235 0.000 1.564 351 L HN 0.477 nan 8.230 nan 0.000 0.381 352 E N 0.399 120.745 120.200 0.244 0.000 2.183 352 E HA 0.782 5.140 4.350 0.014 0.000 0.271 352 E C -1.003 175.719 176.600 0.203 0.000 0.919 352 E CA -0.887 55.700 56.400 0.312 0.000 0.781 352 E CB 2.287 32.210 29.700 0.372 0.000 1.140 352 E HN 0.797 nan 8.360 nan 0.000 0.402 353 A N 2.120 125.082 122.820 0.237 0.000 2.515 353 A HA 0.511 4.839 4.320 0.014 0.000 0.298 353 A C -0.781 177.034 177.584 0.385 0.000 1.059 353 A CA -0.681 51.504 52.037 0.247 0.000 0.698 353 A CB 1.348 20.426 19.000 0.131 0.000 1.289 353 A HN 0.374 nan 8.150 nan 0.000 0.404 354 V N 2.573 122.693 119.914 0.343 0.000 2.614 354 V HA 0.146 4.274 4.120 0.014 0.000 0.291 354 V C 0.557 176.825 176.094 0.289 0.000 1.049 354 V CA -0.556 61.903 62.300 0.266 0.000 1.038 354 V CB 1.197 33.178 31.823 0.264 0.000 0.980 354 V HN 0.839 nan 8.190 nan 0.000 0.481 355 N N 4.328 123.004 118.700 -0.040 0.000 2.469 355 N HA 0.160 4.908 4.740 0.014 0.000 0.239 355 N C 1.106 176.499 175.510 -0.195 0.000 1.053 355 N CA -0.230 52.624 53.050 -0.327 0.000 0.937 355 N CB 0.485 38.470 38.487 -0.838 0.000 1.163 355 N HN 0.506 nan 8.380 nan 0.000 0.509 356 R N 2.338 122.754 120.500 -0.140 0.000 2.332 356 R HA -0.077 4.272 4.340 0.014 0.000 0.239 356 R C 1.230 177.424 176.300 -0.177 0.000 1.160 356 R CA 1.322 57.255 56.100 -0.280 0.000 1.020 356 R CB 0.079 30.066 30.300 -0.521 0.000 0.859 356 R HN 0.623 nan 8.270 nan 0.000 0.478 357 M N -1.093 118.436 119.600 -0.118 0.000 2.421 357 M HA 0.126 4.615 4.480 0.014 0.000 0.258 357 M C 0.017 176.241 176.300 -0.126 0.000 1.122 357 M CA 0.623 55.878 55.300 -0.074 0.000 1.078 357 M CB 0.291 32.910 32.600 0.032 0.000 1.380 357 M HN -0.056 nan 8.290 nan 0.000 0.499 358 N N 1.510 120.089 118.700 -0.203 0.000 2.660 358 N HA 0.227 4.976 4.740 0.014 0.000 0.316 358 N C -2.212 173.196 175.510 -0.170 0.000 1.774 358 N CA -1.069 51.850 53.050 -0.219 0.000 0.946 358 N CB 0.653 38.927 38.487 -0.355 0.000 1.322 358 N HN 0.008 nan 8.380 nan 0.000 0.492 359 P HA -0.151 nan 4.420 nan 0.000 0.220 359 P C 1.057 178.342 177.300 -0.026 0.000 1.149 359 P CA 1.406 64.466 63.100 -0.067 0.000 0.829 359 P CB 0.356 32.017 31.700 -0.066 0.000 0.772 360 S N -1.862 113.809 115.700 -0.049 0.000 2.572 360 S HA 0.225 4.703 4.470 0.014 0.000 0.228 360 S C 0.369 174.951 174.600 -0.029 0.000 0.963 360 S CA -0.286 57.903 58.200 -0.019 0.000 0.939 360 S CB -0.377 62.806 63.200 -0.028 0.000 0.804 360 S HN 0.008 nan 8.310 nan 0.000 0.480 361 L N 2.168 123.344 121.223 -0.078 0.000 2.280 361 L HA 0.536 4.885 4.340 0.014 0.000 0.287 361 L C -0.871 175.971 176.870 -0.047 0.000 1.023 361 L CA -0.592 54.182 54.840 -0.111 0.000 0.819 361 L CB 1.707 43.610 42.059 -0.260 0.000 1.212 361 L HN -0.095 nan 8.230 nan 0.000 0.420 362 V N 2.765 122.704 119.914 0.043 0.000 2.370 362 V HA 0.398 4.527 4.120 0.014 0.000 0.283 362 V C 0.014 176.170 176.094 0.103 0.000 1.023 362 V CA -0.422 61.966 62.300 0.147 0.000 0.857 362 V CB 1.523 33.511 31.823 0.276 0.000 0.985 362 V HN 0.860 nan 8.190 nan 0.000 0.443 363 C N 3.652 123.041 119.300 0.148 0.000 2.630 363 C HA 0.644 5.113 4.460 0.014 0.000 0.346 363 C C 0.322 175.412 174.990 0.167 0.000 1.245 363 C CA -1.006 58.075 59.018 0.104 0.000 1.804 363 C CB 1.756 29.550 27.740 0.090 0.000 2.279 363 C HN 0.569 nan 8.230 nan 0.000 0.498 364 V N 2.186 122.091 119.914 -0.015 0.000 2.521 364 V HA 0.490 4.618 4.120 0.014 0.000 0.286 364 V C 0.619 176.799 176.094 0.144 0.000 1.034 364 V CA 0.674 62.947 62.300 -0.046 0.000 1.045 364 V CB 0.156 31.591 31.823 -0.646 0.000 0.974 364 V HN 1.103 nan 8.190 nan 0.000 0.480 365 A N 4.630 127.591 122.820 0.234 0.000 2.530 365 A HA 0.968 5.296 4.320 0.014 0.000 0.288 365 A C -0.509 177.155 177.584 0.133 0.000 1.172 365 A CA -0.604 51.463 52.037 0.050 0.000 0.733 365 A CB 2.144 21.021 19.000 -0.204 0.000 1.320 365 A HN 0.686 nan 8.150 nan 0.000 0.419 366 S N -1.129 114.592 115.700 0.034 0.000 2.564 366 S HA 0.555 5.034 4.470 0.014 0.000 0.274 366 S C -1.112 173.509 174.600 0.034 0.000 1.124 366 S CA -0.519 57.732 58.200 0.086 0.000 0.869 366 S CB 1.751 65.037 63.200 0.144 0.000 1.105 366 S HN 0.785 nan 8.310 nan 0.000 0.472 367 V N 2.827 122.762 119.914 0.035 0.000 2.408 367 V HA 0.293 4.421 4.120 0.014 0.000 0.267 367 V C 1.287 177.392 176.094 0.017 0.000 1.047 367 V CA 0.067 62.386 62.300 0.032 0.000 0.937 367 V CB 0.543 32.373 31.823 0.011 0.000 0.999 367 V HN 1.172 nan 8.190 nan 0.000 0.472 368 T N -0.565 113.979 114.554 -0.018 0.000 3.001 368 T HA 0.227 4.585 4.350 0.014 0.000 0.251 368 T C 0.170 174.871 174.700 0.002 0.000 1.040 368 T CA -0.037 62.048 62.100 -0.025 0.000 0.985 368 T CB 0.379 69.198 68.868 -0.082 0.000 1.011 368 T HN 0.553 nan 8.240 nan 0.000 0.509 369 D N -0.088 120.312 120.400 -0.000 0.000 2.654 369 D HA 0.527 5.175 4.640 0.014 0.000 0.231 369 D C -1.852 174.589 176.300 0.234 0.000 1.239 369 D CA -0.519 53.570 54.000 0.148 0.000 0.790 369 D CB 2.545 43.479 40.800 0.222 0.000 1.480 369 D HN -0.007 nan 8.370 nan 0.000 0.442 370 V N 1.910 122.069 119.914 0.408 0.000 2.567 370 V HA 0.513 4.642 4.120 0.014 0.000 0.298 370 V C -0.647 175.760 176.094 0.522 0.000 1.047 370 V CA -0.695 61.870 62.300 0.443 0.000 0.880 370 V CB 1.854 33.841 31.823 0.273 0.000 1.009 370 V HN 0.439 nan 8.190 nan 0.000 0.429 371 V N 3.810 124.075 119.914 0.586 0.000 2.525 371 V HA 0.523 4.651 4.120 0.014 0.000 0.299 371 V C 0.184 176.449 176.094 0.285 0.000 1.034 371 V CA -0.308 62.259 62.300 0.444 0.000 0.863 371 V CB 1.331 33.392 31.823 0.397 0.000 0.999 371 V HN 1.039 nan 8.190 nan 0.000 0.423 372 D N 3.066 123.593 120.400 0.211 0.000 3.927 372 D HA -0.284 4.365 4.640 0.014 0.000 0.142 372 D C 1.454 177.835 176.300 0.136 0.000 0.830 372 D CA 2.089 56.160 54.000 0.117 0.000 1.091 372 D CB -0.743 40.100 40.800 0.072 0.000 0.495 372 D HN 0.864 nan 8.370 nan 0.000 0.489 373 S N 0.300 116.070 115.700 0.118 0.000 2.572 373 S HA 0.365 4.843 4.470 0.014 0.000 0.228 373 S C 0.476 175.170 174.600 0.156 0.000 0.963 373 S CA -0.203 58.075 58.200 0.131 0.000 0.939 373 S CB 0.320 63.578 63.200 0.097 0.000 0.804 373 S HN 0.366 nan 8.310 nan 0.000 0.480 374 R N 0.242 120.864 120.500 0.204 0.000 2.919 374 R HA 0.760 5.108 4.340 0.014 0.000 0.260 374 R C -1.260 175.293 176.300 0.421 0.000 1.067 374 R CA -0.922 55.295 56.100 0.195 0.000 1.003 374 R CB 1.263 31.664 30.300 0.169 0.000 1.192 374 R HN 0.406 nan 8.270 nan 0.000 0.488 375 F N -0.966 119.116 119.950 0.220 0.000 2.613 375 F HA 0.586 5.122 4.527 0.015 0.000 0.314 375 F C -1.350 174.288 175.800 -0.270 0.000 1.075 375 F CA -1.559 56.475 58.000 0.058 0.000 0.945 375 F CB 0.824 39.777 39.000 -0.078 0.000 1.310 375 F HN 0.181 nan 8.300 nan 0.000 0.467 376 L N 2.670 123.586 121.223 -0.511 0.000 2.272 376 L HA 0.692 5.041 4.340 0.014 0.000 0.289 376 L C -1.041 175.590 176.870 -0.398 0.000 1.032 376 L CA -0.646 53.637 54.840 -0.928 0.000 0.810 376 L CB 1.370 42.632 42.059 -1.329 0.000 1.205 376 L HN 0.600 nan 8.230 nan 0.000 0.422 377 V N 5.730 125.355 119.914 -0.480 0.000 2.406 377 V HA 0.328 4.456 4.120 0.014 0.000 0.272 377 V C -0.131 175.636 176.094 -0.545 0.000 1.043 377 V CA -0.496 61.514 62.300 -0.484 0.000 0.915 377 V CB 0.836 32.206 31.823 -0.754 0.000 0.988 377 V HN 0.765 nan 8.190 nan 0.000 0.466 378 H N 4.690 123.465 119.070 -0.492 0.000 2.572 378 H HA 0.470 5.034 4.556 0.014 0.000 0.359 378 H C -1.529 173.555 175.328 -0.406 0.000 1.134 378 H CA -0.881 54.953 56.048 -0.356 0.000 1.187 378 H CB 1.573 31.261 29.762 -0.123 0.000 1.597 378 H HN 0.481 nan 8.280 nan 0.000 0.524 379 F N 2.908 122.589 119.950 -0.448 0.000 2.390 379 F HA 0.084 4.619 4.527 0.014 0.000 0.361 379 F C 0.328 175.947 175.800 -0.301 0.000 1.124 379 F CA -0.692 57.176 58.000 -0.220 0.000 1.149 379 F CB 0.389 39.345 39.000 -0.073 0.000 1.160 379 F HN 0.500 nan 8.300 nan 0.000 0.501 380 D N 4.187 124.586 120.400 -0.001 0.000 2.662 380 D HA -0.126 4.522 4.640 0.014 0.000 0.237 380 D C 0.860 177.133 176.300 -0.044 0.000 1.154 380 D CA 1.055 55.078 54.000 0.038 0.000 0.861 380 D CB 0.016 40.894 40.800 0.130 0.000 1.146 380 D HN 0.504 nan 8.370 nan 0.000 0.518 381 N N 0.491 119.177 118.700 -0.023 0.000 2.909 381 N HA -0.206 4.543 4.740 0.014 0.000 0.242 381 N C -0.636 174.710 175.510 -0.273 0.000 0.975 381 N CA 0.745 53.705 53.050 -0.151 0.000 0.921 381 N CB -0.978 37.334 38.487 -0.291 0.000 1.112 381 N HN 0.497 nan 8.380 nan 0.000 0.581 382 W N 0.958 122.293 121.300 0.058 0.000 2.568 382 W HA 0.393 5.061 4.660 0.014 0.000 0.396 382 W C 0.854 177.516 176.519 0.238 0.000 1.554 382 W CA -0.494 56.923 57.345 0.121 0.000 1.605 382 W CB 0.097 29.608 29.460 0.086 0.000 1.543 382 W HN -0.112 nan 8.180 nan 0.000 0.692 383 D N 0.975 121.733 120.400 0.597 0.000 2.414 383 D HA -0.109 4.540 4.640 0.014 0.000 0.242 383 D C 1.283 177.837 176.300 0.424 0.000 1.129 383 D CA 0.411 54.655 54.000 0.407 0.000 0.885 383 D CB 0.763 41.729 40.800 0.278 0.000 1.198 383 D HN 0.434 nan 8.370 nan 0.000 0.437 384 D N 2.015 122.620 120.400 0.341 0.000 2.351 384 D HA -0.157 4.491 4.640 0.014 0.000 0.216 384 D C 0.947 177.373 176.300 0.209 0.000 0.968 384 D CA 0.788 54.982 54.000 0.324 0.000 0.899 384 D CB -0.056 40.876 40.800 0.220 0.000 0.907 384 D HN 0.381 nan 8.370 nan 0.000 0.514 385 T N -0.094 114.490 114.554 0.050 0.000 2.833 385 T HA -0.159 4.200 4.350 0.014 0.000 0.269 385 T C 1.121 175.739 174.700 -0.137 0.000 1.054 385 T CA 0.955 62.944 62.100 -0.184 0.000 1.135 385 T CB -0.469 68.151 68.868 -0.414 0.000 0.869 385 T HN 0.281 nan 8.240 nan 0.000 0.466 386 Y N 1.562 121.954 120.300 0.152 0.000 2.583 386 Y HA 0.109 4.668 4.550 0.016 0.000 0.293 386 Y C 0.840 176.973 175.900 0.388 0.000 1.157 386 Y CA -0.709 57.511 58.100 0.200 0.000 1.315 386 Y CB -0.534 37.963 38.460 0.062 0.000 1.021 386 Y HN 0.146 nan 8.280 nan 0.000 0.536 387 D N 0.189 120.810 120.400 0.369 0.000 2.368 387 D HA 0.140 4.789 4.640 0.014 0.000 0.240 387 D C -0.466 175.916 176.300 0.136 0.000 1.169 387 D CA 0.505 54.585 54.000 0.133 0.000 0.906 387 D CB 0.464 41.304 40.800 0.066 0.000 1.187 387 D HN 0.258 nan 8.370 nan 0.000 0.435 388 Y N -2.767 117.504 120.300 -0.048 0.000 2.558 388 Y HA 0.494 5.052 4.550 0.014 0.000 0.333 388 Y C -1.666 174.123 175.900 -0.184 0.000 1.125 388 Y CA -1.698 56.376 58.100 -0.043 0.000 1.039 388 Y CB 0.186 38.659 38.460 0.021 0.000 1.331 388 Y HN 0.240 nan 8.280 nan 0.000 0.456 389 W N 1.745 123.117 121.300 0.121 0.000 2.272 389 W HA 0.632 5.300 4.660 0.014 0.000 0.318 389 W C -0.432 176.027 176.519 -0.100 0.000 1.255 389 W CA 0.105 57.425 57.345 -0.041 0.000 1.200 389 W CB 1.302 30.735 29.460 -0.044 0.000 1.170 389 W HN 0.770 nan 8.180 nan 0.000 0.549 390 C N 1.968 121.108 119.300 -0.268 0.000 3.235 390 C HA 0.609 5.078 4.460 0.014 0.000 0.351 390 C C -0.266 174.239 174.990 -0.809 0.000 1.520 390 C CA -0.622 58.087 59.018 -0.516 0.000 1.474 390 C CB 2.055 29.327 27.740 -0.780 0.000 2.019 390 C HN 0.679 nan 8.230 nan 0.000 0.446 391 D N -0.629 119.409 120.400 -0.605 0.000 2.552 391 D HA 0.325 4.974 4.640 0.014 0.000 0.239 391 D C -2.640 173.549 176.300 -0.185 0.000 1.139 391 D CA -1.157 52.648 54.000 -0.324 0.000 0.914 391 D CB 1.247 41.985 40.800 -0.103 0.000 1.461 391 D HN 0.062 nan 8.370 nan 0.000 0.462 392 P HA -0.113 nan 4.420 nan 0.000 0.220 392 P C 1.154 178.492 177.300 0.064 0.000 1.144 392 P CA 1.582 64.662 63.100 -0.033 0.000 0.800 392 P CB 0.099 31.837 31.700 0.063 0.000 0.772 393 S N -2.973 112.750 115.700 0.037 0.000 2.575 393 S HA 0.105 4.584 4.470 0.014 0.000 0.215 393 S C 0.929 175.514 174.600 -0.025 0.000 0.966 393 S CA -0.397 57.828 58.200 0.041 0.000 0.911 393 S CB -0.832 62.394 63.200 0.043 0.000 0.780 393 S HN 0.014 nan 8.310 nan 0.000 0.514 394 S N 3.834 119.511 115.700 -0.039 0.000 2.546 394 S HA 0.142 4.621 4.470 0.014 0.000 0.290 394 S C -1.269 173.195 174.600 -0.227 0.000 1.290 394 S CA -0.892 57.251 58.200 -0.097 0.000 1.069 394 S CB 0.687 63.885 63.200 -0.004 0.000 0.846 394 S HN 0.332 nan 8.310 nan 0.000 0.495 395 P HA 0.073 nan 4.420 nan 0.000 0.249 395 P C -0.096 176.748 177.300 -0.760 0.000 1.229 395 P CA 0.423 63.090 63.100 -0.723 0.000 0.788 395 P CB -0.093 30.853 31.700 -1.257 0.000 1.072 396 Y N 0.723 120.875 120.300 -0.248 0.000 2.458 396 Y HA 0.266 4.825 4.550 0.015 0.000 0.256 396 Y C 1.570 177.311 175.900 -0.265 0.000 1.159 396 Y CA -0.620 57.360 58.100 -0.201 0.000 1.261 396 Y CB -0.102 38.309 38.460 -0.083 0.000 1.119 396 Y HN -0.038 nan 8.280 nan 0.000 0.524 397 I N -2.386 118.023 120.570 -0.269 0.000 2.603 397 I HA 0.598 4.776 4.170 0.014 0.000 0.300 397 I C -0.708 175.033 176.117 -0.627 0.000 1.017 397 I CA -0.797 60.394 61.300 -0.181 0.000 1.098 397 I CB 2.126 40.300 38.000 0.290 0.000 1.279 397 I HN -0.136 nan 8.210 nan 0.000 0.437 398 H N 2.551 121.487 119.070 -0.224 0.000 2.928 398 H HA 0.496 5.060 4.556 0.014 0.000 0.371 398 H C -2.734 172.123 175.328 -0.784 0.000 1.186 398 H CA -1.968 53.647 56.048 -0.722 0.000 1.134 398 H CB 2.220 31.368 29.762 -1.023 0.000 1.824 398 H HN 0.387 nan 8.280 nan 0.000 0.554 399 P HA -0.028 nan 4.420 nan 0.000 0.269 399 P C 0.058 177.204 177.300 -0.258 0.000 1.209 399 P CA -0.313 62.368 63.100 -0.698 0.000 0.776 399 P CB 0.659 32.034 31.700 -0.541 0.000 0.876 400 V N 3.008 122.730 119.914 -0.320 0.000 2.644 400 V HA 0.170 4.298 4.120 0.014 0.000 0.305 400 V C 1.639 177.525 176.094 -0.347 0.000 1.053 400 V CA 2.331 64.280 62.300 -0.585 0.000 1.186 400 V CB -0.603 30.608 31.823 -1.021 0.000 0.895 400 V HN 1.048 nan 8.190 nan 0.000 0.490 401 G N 4.355 113.062 108.800 -0.156 0.000 2.159 401 G HA2 -0.309 3.659 3.960 0.014 0.000 0.227 401 G HA3 -0.309 3.659 3.960 0.014 0.000 0.227 401 G C 0.438 175.413 174.900 0.125 0.000 0.986 401 G CA 0.537 45.675 45.100 0.064 0.000 0.651 401 G HN 0.924 nan 8.290 nan 0.000 0.523 402 W N 0.386 121.663 121.300 -0.038 0.000 2.379 402 W HA -0.026 4.643 4.660 0.015 0.000 0.307 402 W C 2.505 178.991 176.519 -0.055 0.000 1.200 402 W CA 2.500 59.794 57.345 -0.084 0.000 1.297 402 W CB -0.560 28.817 29.460 -0.138 0.000 1.140 402 W HN 0.323 nan 8.180 nan 0.000 0.507 403 C N 0.061 119.495 119.300 0.224 0.000 2.413 403 C HA -0.252 4.217 4.460 0.014 0.000 0.277 403 C C 2.711 177.624 174.990 -0.129 0.000 1.265 403 C CA 1.726 60.749 59.018 0.009 0.000 1.752 403 C CB -1.473 26.392 27.740 0.209 0.000 1.998 403 C HN 0.559 nan 8.230 nan 0.000 0.489 404 Q N 0.803 120.591 119.800 -0.019 0.000 2.084 404 Q HA -0.183 4.166 4.340 0.014 0.000 0.202 404 Q C 1.933 177.859 176.000 -0.122 0.000 0.978 404 Q CA 1.482 57.267 55.803 -0.031 0.000 0.844 404 Q CB -0.083 28.686 28.738 0.051 0.000 0.898 404 Q HN 0.619 nan 8.270 nan 0.000 0.426 405 K N -0.429 119.861 120.400 -0.185 0.000 2.504 405 K HA -0.056 4.272 4.320 0.014 0.000 0.195 405 K C 1.467 177.867 176.600 -0.333 0.000 1.036 405 K CA 0.515 56.668 56.287 -0.223 0.000 0.984 405 K CB 0.340 32.713 32.500 -0.210 0.000 0.788 405 K HN 0.242 nan 8.250 nan 0.000 0.488 406 Q N -1.094 118.428 119.800 -0.464 0.000 2.246 406 Q HA 0.109 4.458 4.340 0.014 0.000 0.222 406 Q C 1.009 176.823 176.000 -0.311 0.000 0.851 406 Q CA 0.597 56.089 55.803 -0.518 0.000 0.945 406 Q CB 1.567 29.706 28.738 -0.998 0.000 1.122 406 Q HN 0.432 nan 8.270 nan 0.000 0.508 407 G N 1.964 110.630 108.800 -0.223 0.000 2.162 407 G HA2 -0.297 3.672 3.960 0.014 0.000 0.260 407 G HA3 -0.297 3.672 3.960 0.014 0.000 0.260 407 G C 0.079 174.912 174.900 -0.111 0.000 0.976 407 G CA 0.468 45.488 45.100 -0.133 0.000 0.655 407 G HN 0.231 nan 8.290 nan 0.000 0.533 408 K N 1.414 121.726 120.400 -0.145 0.000 2.144 408 K HA 0.453 4.782 4.320 0.014 0.000 0.270 408 K C -2.016 174.574 176.600 -0.017 0.000 1.005 408 K CA -1.529 54.714 56.287 -0.073 0.000 0.932 408 K CB 1.358 33.821 32.500 -0.063 0.000 1.021 408 K HN 0.125 nan 8.250 nan 0.000 0.462 409 P HA 0.065 nan 4.420 nan 0.000 0.275 409 P C -1.131 176.188 177.300 0.032 0.000 1.228 409 P CA -0.468 62.638 63.100 0.010 0.000 0.786 409 P CB 0.704 32.402 31.700 -0.003 0.000 0.927 410 L N 2.502 123.736 121.223 0.018 0.000 2.341 410 L HA 0.423 4.771 4.340 0.014 0.000 0.278 410 L C -0.346 176.464 176.870 -0.100 0.000 1.005 410 L CA -0.070 54.772 54.840 0.002 0.000 0.818 410 L CB 1.573 43.650 42.059 0.031 0.000 1.259 410 L HN 0.263 nan 8.230 nan 0.000 0.418 411 T N 7.150 121.634 114.554 -0.117 0.000 2.728 411 T HA 0.416 4.775 4.350 0.014 0.000 0.296 411 T C -2.475 172.050 174.700 -0.290 0.000 0.940 411 T CA -0.861 61.147 62.100 -0.154 0.000 1.013 411 T CB 0.672 69.463 68.868 -0.129 0.000 0.912 411 T HN 0.490 nan 8.240 nan 0.000 0.484 412 P HA 0.329 nan 4.420 nan 0.000 0.276 412 P C -2.778 174.309 177.300 -0.355 0.000 1.261 412 P CA -1.967 60.657 63.100 -0.793 0.000 0.800 412 P CB -0.294 30.952 31.700 -0.758 0.000 1.066 413 P HA 0.013 nan 4.420 nan 0.000 0.267 413 P C 0.061 177.194 177.300 -0.277 0.000 1.201 413 P CA 0.326 63.272 63.100 -0.257 0.000 0.775 413 P CB 0.118 31.655 31.700 -0.271 0.000 0.854 414 Q N 2.241 121.558 119.800 -0.805 0.000 2.286 414 Q HA -0.079 4.269 4.340 0.014 0.000 0.290 414 Q C -0.001 175.755 176.000 -0.406 0.000 1.049 414 Q CA 0.442 55.658 55.803 -0.978 0.000 0.923 414 Q CB -0.166 27.476 28.738 -1.827 0.000 1.183 414 Q HN 0.458 nan 8.270 nan 0.000 0.383 415 D N 1.772 122.035 120.400 -0.229 0.000 3.059 415 D HA -0.280 4.369 4.640 0.014 0.000 0.220 415 D C -0.854 175.417 176.300 -0.048 0.000 1.169 415 D CA 0.866 54.797 54.000 -0.114 0.000 0.902 415 D CB -1.556 39.167 40.800 -0.128 0.000 1.116 415 D HN 0.589 nan 8.370 nan 0.000 0.417 416 Y N 2.298 122.523 120.300 -0.125 0.000 2.569 416 Y HA 0.201 4.759 4.550 0.014 0.000 0.332 416 Y C -1.632 174.253 175.900 -0.024 0.000 1.120 416 Y CA -1.557 56.506 58.100 -0.062 0.000 1.416 416 Y CB 0.603 39.022 38.460 -0.069 0.000 1.210 416 Y HN -0.106 nan 8.280 nan 0.000 0.528 417 P HA -0.089 nan 4.420 nan 0.000 0.260 417 P C -0.424 176.731 177.300 -0.243 0.000 1.185 417 P CA 0.629 63.523 63.100 -0.343 0.000 0.763 417 P CB 0.423 31.897 31.700 -0.377 0.000 0.776 418 D N 3.707 124.058 120.400 -0.083 0.000 2.848 418 D HA -0.121 4.528 4.640 0.014 0.000 0.245 418 D C -1.564 174.788 176.300 0.087 0.000 1.122 418 D CA 0.200 54.195 54.000 -0.008 0.000 0.769 418 D CB -1.039 39.745 40.800 -0.026 0.000 1.025 418 D HN 0.220 nan 8.370 nan 0.000 0.423 419 P HA -0.157 nan 4.420 nan 0.000 0.217 419 P C 1.136 178.522 177.300 0.144 0.000 1.151 419 P CA 1.172 64.379 63.100 0.179 0.000 0.849 419 P CB 0.135 31.892 31.700 0.096 0.000 0.787 420 D N -0.940 119.514 120.400 0.090 0.000 2.221 420 D HA -0.118 4.531 4.640 0.014 0.000 0.204 420 D C 0.602 176.955 176.300 0.087 0.000 0.982 420 D CA 1.156 55.198 54.000 0.069 0.000 0.857 420 D CB -0.610 40.216 40.800 0.043 0.000 0.934 420 D HN 0.296 nan 8.370 nan 0.000 0.475 421 N N -0.363 118.402 118.700 0.108 0.000 2.321 421 N HA 0.106 4.854 4.740 0.014 0.000 0.242 421 N C 0.032 175.619 175.510 0.129 0.000 1.141 421 N CA -0.347 52.761 53.050 0.096 0.000 0.864 421 N CB 0.121 38.642 38.487 0.058 0.000 1.100 421 N HN 0.040 nan 8.380 nan 0.000 0.510 425 E N 1.490 121.826 120.200 0.226 0.000 2.118 425 E HA -0.175 4.183 4.350 0.014 0.000 0.195 425 E C 1.674 178.325 176.600 0.084 0.000 0.992 425 E CA 1.280 57.758 56.400 0.129 0.000 0.804 425 E CB -0.099 29.648 29.700 0.077 0.000 0.741 425 E HN 0.226 nan 8.360 nan 0.000 0.458 426 K N 0.113 120.531 120.400 0.029 0.000 2.062 426 K HA -0.130 4.199 4.320 0.014 0.000 0.205 426 K C 2.171 178.815 176.600 0.074 0.000 1.051 426 K CA 0.636 56.937 56.287 0.023 0.000 0.941 426 K CB -0.623 31.867 32.500 -0.017 0.000 0.719 426 K HN 0.178 nan 8.250 nan 0.000 0.440 427 Y N 2.655 122.873 120.300 -0.137 0.000 2.165 427 Y HA -0.205 4.354 4.550 0.014 0.000 0.286 427 Y C 1.968 177.929 175.900 0.103 0.000 1.155 427 Y CA 1.489 59.551 58.100 -0.063 0.000 1.164 427 Y CB -0.417 37.900 38.460 -0.239 0.000 0.978 427 Y HN -0.007 nan 8.280 nan 0.000 0.513 428 L N -1.141 120.157 121.223 0.125 0.000 2.313 428 L HA 0.068 4.416 4.340 0.014 0.000 0.214 428 L C 2.077 178.938 176.870 -0.015 0.000 1.119 428 L CA 1.850 56.702 54.840 0.021 0.000 0.809 428 L CB -1.089 41.041 42.059 0.118 0.000 0.933 428 L HN 0.174 nan 8.230 nan 0.000 0.449 429 E N 0.832 121.041 120.200 0.015 0.000 2.107 429 E HA -0.207 4.151 4.350 0.014 0.000 0.191 429 E C 1.943 178.538 176.600 -0.009 0.000 0.982 429 E CA 0.996 57.400 56.400 0.007 0.000 0.809 429 E CB 0.060 29.773 29.700 0.020 0.000 0.756 429 E HN 0.684 nan 8.360 nan 0.000 0.459 430 E N -0.294 119.902 120.200 -0.007 0.000 2.051 430 E HA -0.161 4.197 4.350 0.014 0.000 0.192 430 E C 2.113 178.682 176.600 -0.052 0.000 0.991 430 E CA 1.970 58.368 56.400 -0.002 0.000 0.799 430 E CB -0.001 29.738 29.700 0.065 0.000 0.748 430 E HN 0.399 nan 8.360 nan 0.000 0.449 431 T N -3.208 111.259 114.554 -0.146 0.000 3.067 431 T HA 0.149 4.507 4.350 0.014 0.000 0.257 431 T C 1.587 176.232 174.700 -0.091 0.000 1.105 431 T CA 0.447 62.450 62.100 -0.161 0.000 1.104 431 T CB 0.297 68.963 68.868 -0.337 0.000 0.925 431 T HN 0.290 nan 8.240 nan 0.000 0.498 432 G N 1.427 110.186 108.800 -0.068 0.000 2.179 432 G HA2 -0.018 3.950 3.960 0.014 0.000 0.257 432 G HA3 -0.018 3.950 3.960 0.014 0.000 0.257 432 G C 0.194 175.070 174.900 -0.039 0.000 1.010 432 G CA 0.076 45.152 45.100 -0.039 0.000 0.736 432 G HN 1.187 nan 8.290 nan 0.000 0.513 433 A N -0.602 122.187 122.820 -0.051 0.000 2.282 433 A HA 0.885 5.214 4.320 0.014 0.000 0.319 433 A C 0.570 178.137 177.584 -0.029 0.000 1.121 433 A CA 0.415 52.430 52.037 -0.037 0.000 0.836 433 A CB 1.199 20.177 19.000 -0.036 0.000 1.146 433 A HN 0.864 nan 8.150 nan 0.000 0.494 434 S N -0.136 115.539 115.700 -0.041 0.000 2.617 434 S HA 0.626 5.104 4.470 0.014 0.000 0.283 434 S C 0.321 174.866 174.600 -0.092 0.000 1.189 434 S CA -0.106 58.058 58.200 -0.061 0.000 1.036 434 S CB 1.455 64.614 63.200 -0.069 0.000 1.014 434 S HN 1.193 nan 8.310 nan 0.000 0.522 435 A N 2.013 124.756 122.820 -0.128 0.000 2.354 435 A HA 0.525 4.854 4.320 0.014 0.000 0.269 435 A C 0.026 177.479 177.584 -0.218 0.000 1.109 435 A CA -0.529 51.392 52.037 -0.194 0.000 0.800 435 A CB 0.111 18.957 19.000 -0.257 0.000 1.045 435 A HN 0.644 nan 8.150 nan 0.000 0.489 436 V N 4.987 124.747 119.914 -0.257 0.000 2.617 436 V HA 0.082 4.211 4.120 0.014 0.000 0.304 436 V C -1.539 174.331 176.094 -0.372 0.000 1.040 436 V CA -0.505 61.517 62.300 -0.464 0.000 1.149 436 V CB 0.241 31.655 31.823 -0.682 0.000 0.914 436 V HN 0.864 nan 8.190 nan 0.000 0.487 437 P HA 0.053 nan 4.420 nan 0.000 0.268 437 P C 0.893 177.959 177.300 -0.390 0.000 1.205 437 P CA 0.078 62.903 63.100 -0.459 0.000 0.771 437 P CB 0.715 32.019 31.700 -0.660 0.000 0.858 438 T N 2.163 116.660 114.554 -0.094 0.000 2.737 438 T HA -0.138 4.221 4.350 0.014 0.000 0.269 438 T C 1.467 176.260 174.700 0.155 0.000 1.040 438 T CA 1.624 63.780 62.100 0.093 0.000 1.142 438 T CB -0.532 68.383 68.868 0.079 0.000 0.861 438 T HN 0.648 nan 8.240 nan 0.000 0.456 439 W N 1.555 122.916 121.300 0.101 0.000 2.468 439 W HA 0.160 4.828 4.660 0.014 0.000 0.262 439 W C 1.963 178.526 176.519 0.073 0.000 1.241 439 W CA 0.509 57.903 57.345 0.082 0.000 1.232 439 W CB -0.843 28.639 29.460 0.036 0.000 1.124 439 W HN 0.244 nan 8.180 nan 0.000 0.597 440 A N 0.873 123.316 122.820 -0.629 0.000 2.066 440 A HA 0.028 4.357 4.320 0.014 0.000 0.218 440 A C 0.399 177.869 177.584 -0.190 0.000 1.157 440 A CA 0.268 51.898 52.037 -0.679 0.000 0.670 440 A CB -1.121 17.025 19.000 -1.424 0.000 0.804 440 A HN 0.162 nan 8.150 nan 0.000 0.453 441 F N 1.014 120.967 119.950 0.005 0.000 2.438 441 F HA 0.273 4.809 4.527 0.014 0.000 0.360 441 F C 0.735 176.617 175.800 0.137 0.000 1.118 441 F CA 0.027 58.105 58.000 0.130 0.000 1.164 441 F CB 0.924 39.967 39.000 0.071 0.000 1.131 441 F HN -0.099 nan 8.300 nan 0.000 0.527 442 K N 4.094 124.649 120.400 0.258 0.000 3.082 442 K HA 0.245 4.573 4.320 0.014 0.000 0.203 442 K C -0.599 176.093 176.600 0.153 0.000 1.177 442 K CA -0.317 56.088 56.287 0.196 0.000 1.041 442 K CB 0.633 33.234 32.500 0.170 0.000 1.312 442 K HN 0.322 nan 8.250 nan 0.000 0.526 443 V N 2.446 122.454 119.914 0.157 0.000 2.752 443 V HA -0.129 3.999 4.120 0.014 0.000 0.306 443 V C 1.264 177.406 176.094 0.080 0.000 1.099 443 V CA 0.188 62.538 62.300 0.084 0.000 1.240 443 V CB -0.288 31.574 31.823 0.066 0.000 0.887 443 V HN 0.562 nan 8.190 nan 0.000 0.499 444 R N 4.773 125.301 120.500 0.047 0.000 2.615 444 R HA 0.463 4.812 4.340 0.014 0.000 0.270 444 R C -2.662 173.733 176.300 0.158 0.000 1.081 444 R CA -1.531 54.623 56.100 0.090 0.000 1.154 444 R CB -0.185 30.161 30.300 0.077 0.000 1.063 444 R HN 0.430 nan 8.270 nan 0.000 0.519 445 P HA 0.232 nan 4.420 nan 0.000 0.275 445 P C -2.425 174.930 177.300 0.093 0.000 1.228 445 P CA -1.242 61.918 63.100 0.099 0.000 0.786 445 P CB 0.218 31.956 31.700 0.063 0.000 0.927 446 P HA 0.019 nan 4.420 nan 0.000 0.267 446 P C -0.241 176.987 177.300 -0.121 0.000 1.200 446 P CA 0.172 63.134 63.100 -0.230 0.000 0.772 446 P CB 0.093 31.598 31.700 -0.326 0.000 0.855 447 H N -1.401 117.666 119.070 -0.006 0.000 2.660 447 H HA 0.336 4.901 4.556 0.015 0.000 0.374 447 H C 0.179 175.513 175.328 0.009 0.000 1.291 447 H CA -0.281 55.799 56.048 0.053 0.000 1.437 447 H CB 0.087 29.973 29.762 0.206 0.000 1.509 447 H HN 0.121 nan 8.280 nan 0.000 0.614 448 S N 0.137 115.940 115.700 0.171 0.000 2.663 448 S HA 0.188 4.667 4.470 0.014 0.000 0.243 448 S C -0.634 174.001 174.600 0.059 0.000 1.009 448 S CA -0.545 57.680 58.200 0.041 0.000 0.988 448 S CB -0.427 62.727 63.200 -0.076 0.000 0.896 448 S HN 0.389 nan 8.310 nan 0.000 0.502 449 F N 2.199 122.306 119.950 0.262 0.000 2.529 449 F HA 0.256 4.792 4.527 0.015 0.000 0.365 449 F C 0.418 176.270 175.800 0.087 0.000 1.102 449 F CA 0.037 58.060 58.000 0.039 0.000 1.271 449 F CB 0.361 39.242 39.000 -0.200 0.000 1.120 449 F HN 0.021 nan 8.300 nan 0.000 0.579 450 L N 3.579 124.918 121.223 0.194 0.000 2.342 450 L HA 0.469 4.818 4.340 0.014 0.000 0.271 450 L C -0.496 176.440 176.870 0.111 0.000 1.008 450 L CA -1.399 53.517 54.840 0.127 0.000 0.818 450 L CB 1.675 43.775 42.059 0.068 0.000 1.296 450 L HN 0.197 nan 8.230 nan 0.000 0.427 451 V N 2.332 122.294 119.914 0.080 0.000 2.814 451 V HA -0.106 4.022 4.120 0.014 0.000 0.307 451 V C 0.890 177.018 176.094 0.057 0.000 1.089 451 V CA 1.130 63.460 62.300 0.050 0.000 1.212 451 V CB 0.207 32.048 31.823 0.029 0.000 0.912 451 V HN 1.085 nan 8.190 nan 0.000 0.497 452 N N 0.488 119.225 118.700 0.061 0.000 2.967 452 N HA -0.185 4.563 4.740 0.014 0.000 0.212 452 N C 0.132 175.709 175.510 0.111 0.000 0.884 452 N CA 0.696 53.796 53.050 0.083 0.000 1.030 452 N CB -0.704 37.822 38.487 0.065 0.000 1.018 452 N HN 0.621 nan 8.380 nan 0.000 0.596 453 M N 1.603 121.271 119.600 0.114 0.000 2.249 453 M HA 0.128 4.616 4.480 0.014 0.000 0.340 453 M C 0.296 176.702 176.300 0.177 0.000 1.166 453 M CA 0.979 56.362 55.300 0.139 0.000 1.115 453 M CB 0.535 33.229 32.600 0.156 0.000 1.606 453 M HN -0.003 nan 8.290 nan 0.000 0.448 454 K N 3.611 124.130 120.400 0.199 0.000 2.156 454 K HA 0.854 5.183 4.320 0.014 0.000 0.250 454 K C -0.731 175.977 176.600 0.179 0.000 0.955 454 K CA -0.714 55.740 56.287 0.278 0.000 0.855 454 K CB 1.794 34.590 32.500 0.495 0.000 1.101 454 K HN 0.651 nan 8.250 nan 0.000 0.434 455 L N -2.460 118.921 121.223 0.263 0.000 2.910 455 L HA 0.541 4.889 4.340 0.014 0.000 0.271 455 L C -1.517 175.556 176.870 0.339 0.000 1.056 455 L CA -1.167 53.788 54.840 0.191 0.000 1.006 455 L CB 1.602 43.847 42.059 0.310 0.000 1.589 455 L HN 0.456 nan 8.230 nan 0.000 0.365 456 E N 0.202 120.553 120.200 0.252 0.000 2.199 456 E HA 0.795 5.154 4.350 0.014 0.000 0.269 456 E C -1.168 175.536 176.600 0.172 0.000 0.899 456 E CA -0.879 55.689 56.400 0.280 0.000 0.772 456 E CB 2.318 32.197 29.700 0.298 0.000 1.155 456 E HN 0.810 nan 8.360 nan 0.000 0.408 457 A N 2.025 124.968 122.820 0.205 0.000 2.520 457 A HA 0.465 4.793 4.320 0.014 0.000 0.298 457 A C -0.773 176.924 177.584 0.188 0.000 1.051 457 A CA -0.675 51.472 52.037 0.185 0.000 0.690 457 A CB 1.233 20.362 19.000 0.215 0.000 1.281 457 A HN 0.382 nan 8.150 nan 0.000 0.402 458 V N 2.612 122.577 119.914 0.085 0.000 2.655 458 V HA 0.039 4.167 4.120 0.014 0.000 0.300 458 V C 0.708 176.801 176.094 -0.001 0.000 1.044 458 V CA 0.025 62.310 62.300 -0.025 0.000 1.095 458 V CB 0.988 32.785 31.823 -0.043 0.000 0.952 458 V HN 0.908 nan 8.190 nan 0.000 0.485 459 D N 4.497 124.760 120.400 -0.228 0.000 2.390 459 D HA 0.043 4.692 4.640 0.014 0.000 0.249 459 D C 1.039 177.182 176.300 -0.263 0.000 1.144 459 D CA -0.484 53.301 54.000 -0.358 0.000 0.880 459 D CB 0.759 41.195 40.800 -0.606 0.000 1.182 459 D HN 0.364 nan 8.370 nan 0.000 0.451 460 R N 3.316 123.642 120.500 -0.289 0.000 2.148 460 R HA -0.048 4.300 4.340 0.014 0.000 0.227 460 R C 1.910 178.056 176.300 -0.256 0.000 1.103 460 R CA 0.826 56.709 56.100 -0.363 0.000 0.983 460 R CB 0.001 29.918 30.300 -0.639 0.000 0.874 460 R HN 0.565 nan 8.270 nan 0.000 0.451 461 R N -0.340 120.002 120.500 -0.264 0.000 2.090 461 R HA 0.044 4.392 4.340 0.014 0.000 0.219 461 R C 0.677 176.875 176.300 -0.171 0.000 1.100 461 R CA 0.491 56.471 56.100 -0.201 0.000 0.991 461 R CB -0.045 30.119 30.300 -0.226 0.000 0.893 461 R HN -0.037 nan 8.270 nan 0.000 0.443 462 N N 1.423 119.987 118.700 -0.227 0.000 2.904 462 N HA 0.126 4.874 4.740 0.014 0.000 0.257 462 N C -2.072 173.301 175.510 -0.229 0.000 1.363 462 N CA -2.386 50.555 53.050 -0.182 0.000 0.856 462 N CB 1.067 39.437 38.487 -0.195 0.000 1.166 462 N HN -0.125 nan 8.380 nan 0.000 0.499 463 P HA -0.196 nan 4.420 nan 0.000 0.220 463 P C 0.801 177.715 177.300 -0.643 0.000 1.142 463 P CA 0.861 63.806 63.100 -0.258 0.000 0.801 463 P CB 0.282 31.971 31.700 -0.018 0.000 0.764 464 A N -1.486 120.955 122.820 -0.633 0.000 2.067 464 A HA 0.040 4.369 4.320 0.014 0.000 0.217 464 A C 1.094 178.353 177.584 -0.541 0.000 1.156 464 A CA 0.691 52.158 52.037 -0.951 0.000 0.683 464 A CB -0.564 18.218 19.000 -0.363 0.000 0.808 464 A HN 0.118 nan 8.150 nan 0.000 0.455 465 L N -0.376 120.628 121.223 -0.366 0.000 2.343 465 L HA 0.559 4.907 4.340 0.014 0.000 0.275 465 L C -0.249 176.461 176.870 -0.267 0.000 1.056 465 L CA -0.241 54.443 54.840 -0.259 0.000 0.804 465 L CB 1.357 43.240 42.059 -0.294 0.000 1.203 465 L HN 0.175 nan 8.230 nan 0.000 0.440 466 I N 2.389 122.845 120.570 -0.191 0.000 2.498 466 I HA 0.505 4.684 4.170 0.014 0.000 0.290 466 I C -0.323 175.679 176.117 -0.193 0.000 1.032 466 I CA -0.649 60.546 61.300 -0.174 0.000 1.073 466 I CB 1.822 39.744 38.000 -0.130 0.000 1.251 466 I HN 0.549 nan 8.210 nan 0.000 0.426 467 R N 3.787 124.151 120.500 -0.227 0.000 2.892 467 R HA 0.672 5.021 4.340 0.014 0.000 0.265 467 R C -1.098 175.196 176.300 -0.010 0.000 1.025 467 R CA -1.074 54.876 56.100 -0.251 0.000 0.982 467 R CB 2.112 32.059 30.300 -0.589 0.000 1.185 467 R HN 0.223 nan 8.270 nan 0.000 0.484 468 V N 1.386 121.232 119.914 -0.115 0.000 2.655 468 V HA 0.352 4.480 4.120 0.014 0.000 0.300 468 V C 0.238 176.469 176.094 0.228 0.000 1.044 468 V CA 0.462 62.758 62.300 -0.007 0.000 1.095 468 V CB 0.929 32.491 31.823 -0.435 0.000 0.952 468 V HN 0.923 nan 8.190 nan 0.000 0.485 469 A N 4.177 127.213 122.820 0.361 0.000 2.566 469 A HA 0.896 5.224 4.320 0.014 0.000 0.292 469 A C -0.617 177.115 177.584 0.247 0.000 1.112 469 A CA -0.564 51.620 52.037 0.245 0.000 0.707 469 A CB 2.133 21.221 19.000 0.146 0.000 1.302 469 A HN 0.687 nan 8.150 nan 0.000 0.409 470 S N -0.742 115.032 115.700 0.124 0.000 2.569 470 S HA 0.558 5.036 4.470 0.014 0.000 0.280 470 S C -0.894 173.712 174.600 0.010 0.000 1.111 470 S CA -0.508 57.779 58.200 0.146 0.000 0.887 470 S CB 1.817 65.158 63.200 0.235 0.000 1.095 470 S HN 0.783 nan 8.310 nan 0.000 0.476 471 V N 3.004 122.921 119.914 0.005 0.000 2.372 471 V HA 0.161 4.290 4.120 0.014 0.000 0.261 471 V C 1.267 177.315 176.094 -0.077 0.000 1.055 471 V CA 0.101 62.344 62.300 -0.094 0.000 0.930 471 V CB 0.643 32.446 31.823 -0.035 0.000 1.031 471 V HN 0.954 nan 8.190 nan 0.000 0.479 472 E N 3.667 123.772 120.200 -0.159 0.000 2.112 472 E HA -0.021 4.338 4.350 0.014 0.000 0.190 472 E C 0.519 177.016 176.600 -0.171 0.000 0.979 472 E CA 1.093 57.408 56.400 -0.142 0.000 0.814 472 E CB 0.285 29.884 29.700 -0.168 0.000 0.762 472 E HN 0.782 nan 8.360 nan 0.000 0.460 473 D N -1.548 118.693 120.400 -0.266 0.000 2.615 473 D HA 0.372 5.021 4.640 0.014 0.000 0.267 473 D C -1.501 174.770 176.300 -0.048 0.000 1.236 473 D CA -0.202 53.714 54.000 -0.142 0.000 0.839 473 D CB 1.921 42.634 40.800 -0.145 0.000 1.380 473 D HN -0.049 nan 8.370 nan 0.000 0.433 474 V N -2.024 118.030 119.914 0.233 0.000 3.159 474 V HA 0.878 5.006 4.120 0.014 0.000 0.308 474 V C -0.684 175.648 176.094 0.396 0.000 1.190 474 V CA -0.589 61.936 62.300 0.374 0.000 1.037 474 V CB 2.030 34.033 31.823 0.301 0.000 1.060 474 V HN 0.618 nan 8.190 nan 0.000 0.437 475 E N 0.155 120.564 120.200 0.348 0.000 2.450 475 E HA 0.383 4.741 4.350 0.014 0.000 0.272 475 E C -0.397 176.166 176.600 -0.061 0.000 0.967 475 E CA -0.658 55.793 56.400 0.085 0.000 0.818 475 E CB 1.921 31.605 29.700 -0.027 0.000 1.401 475 E HN 0.778 nan 8.360 nan 0.000 0.450 476 D N 0.103 120.374 120.400 -0.215 0.000 2.123 476 D HA -0.127 4.521 4.640 0.014 0.000 0.196 476 D C 0.961 176.858 176.300 -0.672 0.000 0.992 476 D CA 1.735 55.423 54.000 -0.520 0.000 0.833 476 D CB 0.059 40.502 40.800 -0.594 0.000 0.954 476 D HN 0.389 nan 8.370 nan 0.000 0.455 477 H N -1.628 117.472 119.070 0.050 0.000 3.058 477 H HA 0.352 4.917 4.556 0.014 0.000 0.266 477 H C 0.158 175.653 175.328 0.279 0.000 1.135 477 H CA -0.224 55.928 56.048 0.174 0.000 1.174 477 H CB 1.035 30.791 29.762 -0.010 0.000 1.581 477 H HN -0.172 nan 8.280 nan 0.000 0.553 478 R N 1.100 121.828 120.500 0.380 0.000 2.837 478 R HA 0.599 4.947 4.340 0.014 0.000 0.271 478 R C -1.042 175.468 176.300 0.351 0.000 0.993 478 R CA -1.115 55.171 56.100 0.311 0.000 0.931 478 R CB 2.770 33.262 30.300 0.321 0.000 1.206 478 R HN 0.105 nan 8.270 nan 0.000 0.474 479 I N -2.221 118.403 120.570 0.090 0.000 2.647 479 I HA 0.520 4.699 4.170 0.014 0.000 0.295 479 I C -0.923 174.953 176.117 -0.401 0.000 1.078 479 I CA -1.013 60.196 61.300 -0.151 0.000 1.048 479 I CB 2.375 40.035 38.000 -0.566 0.000 1.239 479 I HN 0.337 nan 8.210 nan 0.000 0.421 480 K N 5.908 125.814 120.400 -0.824 0.000 2.253 480 K HA 0.488 4.816 4.320 0.014 0.000 0.277 480 K C -0.833 175.268 176.600 -0.831 0.000 1.053 480 K CA -0.658 54.900 56.287 -1.216 0.000 0.892 480 K CB 0.859 32.317 32.500 -1.737 0.000 1.102 480 K HN 0.552 nan 8.250 nan 0.000 0.469 481 I N 4.008 123.964 120.570 -1.023 0.000 2.428 481 I HA 0.124 4.302 4.170 0.014 0.000 0.289 481 I C -0.075 175.577 176.117 -0.775 0.000 1.019 481 I CA -0.350 60.369 61.300 -0.969 0.000 1.351 481 I CB 0.959 38.097 38.000 -1.436 0.000 1.412 481 I HN 0.716 nan 8.210 nan 0.000 0.513 482 H N 6.042 124.772 119.070 -0.568 0.000 2.589 482 H HA 0.467 5.033 4.556 0.016 0.000 0.351 482 H C -1.527 173.641 175.328 -0.267 0.000 1.074 482 H CA -0.599 55.238 56.048 -0.353 0.000 1.203 482 H CB 1.069 30.756 29.762 -0.126 0.000 1.558 482 H HN 0.213 nan 8.280 nan 0.000 0.522 483 F N 3.240 122.799 119.950 -0.653 0.000 2.390 483 F HA 0.179 4.719 4.527 0.022 0.000 0.361 483 F C 0.256 175.776 175.800 -0.468 0.000 1.124 483 F CA -0.774 56.962 58.000 -0.440 0.000 1.149 483 F CB 0.195 38.937 39.000 -0.429 0.000 1.160 483 F HN 0.593 nan 8.300 nan 0.000 0.501 484 D N 2.189 122.568 120.400 -0.035 0.000 2.658 484 D HA 0.305 4.953 4.640 0.014 0.000 0.230 484 D C 1.221 177.627 176.300 0.177 0.000 1.118 484 D CA 1.868 55.935 54.000 0.111 0.000 0.848 484 D CB 0.436 41.359 40.800 0.205 0.000 1.160 484 D HN 0.846 nan 8.370 nan 0.000 0.497 485 G N 0.807 109.706 108.800 0.164 0.000 2.195 485 G HA2 -0.258 3.711 3.960 0.014 0.000 0.246 485 G HA3 -0.258 3.711 3.960 0.014 0.000 0.246 485 G C -0.131 174.704 174.900 -0.109 0.000 0.984 485 G CA -0.251 44.852 45.100 0.005 0.000 0.633 485 G HN 0.423 nan 8.290 nan 0.000 0.525 486 W N 0.624 121.943 121.300 0.031 0.000 2.578 486 W HA 0.765 5.429 4.660 0.006 0.000 0.364 486 W C 0.851 177.481 176.519 0.185 0.000 1.144 486 W CA -0.270 57.149 57.345 0.123 0.000 1.242 486 W CB 0.935 30.493 29.460 0.164 0.000 1.382 486 W HN 0.256 nan 8.180 nan 0.000 0.625 487 S N 0.384 116.373 115.700 0.482 0.000 2.572 487 S HA -0.009 4.469 4.470 0.014 0.000 0.279 487 S C 1.014 175.760 174.600 0.243 0.000 1.341 487 S CA -0.229 58.122 58.200 0.251 0.000 1.043 487 S CB 0.311 63.583 63.200 0.121 0.000 0.887 487 S HN 0.515 nan 8.310 nan 0.000 0.516 488 H N 3.282 122.471 119.070 0.198 0.000 2.561 488 H HA 0.000 4.566 4.556 0.016 0.000 0.278 488 H C 2.028 177.396 175.328 0.068 0.000 1.014 488 H CA 0.995 57.126 56.048 0.139 0.000 1.211 488 H CB -0.524 29.227 29.762 -0.018 0.000 1.365 488 H HN 0.817 nan 8.280 nan 0.000 0.594 489 G N -0.452 108.381 108.800 0.054 0.000 2.498 489 G HA2 -0.231 3.737 3.960 0.014 0.000 0.219 489 G HA3 -0.231 3.737 3.960 0.014 0.000 0.219 489 G C 0.862 175.687 174.900 -0.126 0.000 1.119 489 G CA 0.275 45.316 45.100 -0.100 0.000 0.766 489 G HN 0.365 nan 8.290 nan 0.000 0.552 490 Y N 0.806 121.203 120.300 0.162 0.000 2.462 490 Y HA 0.202 4.763 4.550 0.020 0.000 0.261 490 Y C 0.497 176.496 175.900 0.165 0.000 1.146 490 Y CA -1.343 56.843 58.100 0.145 0.000 1.283 490 Y CB 0.049 38.596 38.460 0.145 0.000 1.090 490 Y HN 0.037 nan 8.280 nan 0.000 0.526 491 D N 1.315 121.857 120.400 0.237 0.000 2.472 491 D HA 0.168 4.817 4.640 0.014 0.000 0.237 491 D C -0.343 175.992 176.300 0.060 0.000 1.141 491 D CA 0.784 54.812 54.000 0.047 0.000 0.875 491 D CB 0.249 41.059 40.800 0.017 0.000 1.192 491 D HN 0.131 nan 8.370 nan 0.000 0.450 492 F N -1.242 118.553 119.950 -0.259 0.000 2.631 492 F HA 0.635 5.173 4.527 0.019 0.000 0.308 492 F C -1.358 174.260 175.800 -0.303 0.000 1.097 492 F CA -1.659 56.220 58.000 -0.202 0.000 0.952 492 F CB 0.637 39.564 39.000 -0.123 0.000 1.307 492 F HN 0.157 nan 8.300 nan 0.000 0.450 493 W N 3.258 124.557 121.300 -0.002 0.000 2.313 493 W HA 0.732 5.401 4.660 0.014 0.000 0.328 493 W C -0.552 175.955 176.519 -0.020 0.000 1.197 493 W CA -0.547 56.744 57.345 -0.090 0.000 1.235 493 W CB 1.500 30.944 29.460 -0.027 0.000 1.158 493 W HN 0.662 nan 8.180 nan 0.000 0.578 494 I N 2.229 122.884 120.570 0.141 0.000 2.775 494 I HA 0.122 4.300 4.170 0.014 0.000 0.295 494 I C -0.734 175.417 176.117 0.056 0.000 1.287 494 I CA -0.792 60.544 61.300 0.061 0.000 1.029 494 I CB 1.444 39.412 38.000 -0.053 0.000 1.282 494 I HN 0.240 nan 8.210 nan 0.000 0.426 495 D N 5.176 125.643 120.400 0.111 0.000 2.423 495 D HA 0.106 4.754 4.640 0.014 0.000 0.238 495 D C 0.845 177.169 176.300 0.041 0.000 1.142 495 D CA 0.447 54.532 54.000 0.141 0.000 0.884 495 D CB 1.829 42.751 40.800 0.203 0.000 1.199 495 D HN 0.686 nan 8.370 nan 0.000 0.438 496 A N 2.586 125.413 122.820 0.012 0.000 2.070 496 A HA -0.189 4.140 4.320 0.014 0.000 0.220 496 A C 1.288 178.867 177.584 -0.008 0.000 1.159 496 A CA 1.340 53.305 52.037 -0.119 0.000 0.656 496 A CB -0.066 18.921 19.000 -0.021 0.000 0.800 496 A HN 0.602 nan 8.150 nan 0.000 0.453 497 D N -1.811 118.629 120.400 0.068 0.000 2.368 497 D HA 0.041 4.690 4.640 0.014 0.000 0.218 497 D C 0.305 176.635 176.300 0.051 0.000 1.112 497 D CA -0.473 53.569 54.000 0.070 0.000 0.834 497 D CB -1.087 39.756 40.800 0.072 0.000 0.953 497 D HN 0.542 nan 8.370 nan 0.000 0.505 498 H N 1.936 120.990 119.070 -0.026 0.000 2.886 498 H HA 0.084 4.648 4.556 0.013 0.000 0.329 498 H C -1.197 174.084 175.328 -0.078 0.000 1.044 498 H CA -0.784 55.242 56.048 -0.036 0.000 1.456 498 H CB 1.325 31.064 29.762 -0.038 0.000 1.464 498 H HN -0.162 nan 8.280 nan 0.000 0.573 499 P HA -0.127 nan 4.420 nan 0.000 0.225 499 P C 0.026 177.239 177.300 -0.145 0.000 1.148 499 P CA 0.967 63.973 63.100 -0.156 0.000 0.779 499 P CB 0.465 32.077 31.700 -0.146 0.000 0.780 500 D N 0.341 120.804 120.400 0.106 0.000 2.325 500 D HA 0.135 4.784 4.640 0.014 0.000 0.225 500 D C 0.958 177.092 176.300 -0.276 0.000 1.096 500 D CA 0.148 54.149 54.000 0.001 0.000 0.844 500 D CB 0.010 40.929 40.800 0.198 0.000 0.925 500 D HN 0.397 nan 8.370 nan 0.000 0.513 501 I N -2.123 118.154 120.570 -0.487 0.000 2.530 501 I HA 0.583 4.761 4.170 0.014 0.000 0.297 501 I C -0.712 174.958 176.117 -0.746 0.000 1.011 501 I CA -0.834 60.234 61.300 -0.387 0.000 1.107 501 I CB 1.763 39.681 38.000 -0.136 0.000 1.285 501 I HN -0.260 nan 8.210 nan 0.000 0.436 502 H N 3.181 122.128 119.070 -0.204 0.000 2.985 502 H HA 0.572 5.136 4.556 0.013 0.000 0.360 502 H C -2.777 172.182 175.328 -0.614 0.000 1.221 502 H CA -1.600 54.095 56.048 -0.588 0.000 1.121 502 H CB 2.008 31.130 29.762 -1.066 0.000 1.854 502 H HN 0.471 nan 8.280 nan 0.000 0.551 503 P HA 0.198 nan 4.420 nan 0.000 0.276 503 P C -0.543 176.597 177.300 -0.267 0.000 1.244 503 P CA -0.469 62.228 63.100 -0.672 0.000 0.801 503 P CB 0.729 31.956 31.700 -0.789 0.000 1.006 504 A N 1.159 123.754 122.820 -0.375 0.000 2.561 504 A HA 0.365 4.694 4.320 0.014 0.000 0.234 504 A C 1.505 178.909 177.584 -0.299 0.000 1.055 504 A CA 1.079 52.706 52.037 -0.682 0.000 0.756 504 A CB -1.612 16.546 19.000 -1.403 0.000 0.986 504 A HN 0.901 nan 8.150 nan 0.000 0.505 505 G N 0.738 109.513 108.800 -0.041 0.000 2.213 505 G HA2 -0.337 3.631 3.960 0.014 0.000 0.236 505 G HA3 -0.337 3.631 3.960 0.014 0.000 0.236 505 G C 0.882 175.869 174.900 0.146 0.000 0.991 505 G CA 0.970 46.135 45.100 0.109 0.000 0.629 505 G HN 1.243 nan 8.290 nan 0.000 0.517 506 W N 0.747 122.017 121.300 -0.051 0.000 2.335 506 W HA -0.062 4.604 4.660 0.009 0.000 0.311 506 W C 2.619 179.097 176.519 -0.068 0.000 1.213 506 W CA 2.660 59.942 57.345 -0.106 0.000 1.274 506 W CB -0.599 28.759 29.460 -0.170 0.000 1.148 506 W HN 0.347 nan 8.180 nan 0.000 0.498 507 C N -0.821 118.648 119.300 0.282 0.000 2.429 507 C HA -0.176 4.293 4.460 0.014 0.000 0.277 507 C C 3.111 178.124 174.990 0.039 0.000 1.262 507 C CA 1.719 60.822 59.018 0.142 0.000 1.733 507 C CB -1.494 26.398 27.740 0.252 0.000 2.010 507 C HN 0.492 nan 8.230 nan 0.000 0.483 508 S N 0.247 116.008 115.700 0.103 0.000 2.356 508 S HA -0.159 4.319 4.470 0.014 0.000 0.223 508 S C 1.851 176.437 174.600 -0.023 0.000 1.032 508 S CA 1.482 59.725 58.200 0.072 0.000 1.005 508 S CB -0.207 63.079 63.200 0.143 0.000 0.867 508 S HN 0.651 nan 8.310 nan 0.000 0.449 509 K N 0.218 120.574 120.400 -0.073 0.000 2.283 509 K HA -0.027 4.301 4.320 0.014 0.000 0.202 509 K C 1.962 178.419 176.600 -0.238 0.000 1.048 509 K CA 1.563 57.768 56.287 -0.138 0.000 0.948 509 K CB -0.187 32.225 32.500 -0.147 0.000 0.742 509 K HN 0.652 nan 8.250 nan 0.000 0.458 510 T N -3.586 110.751 114.554 -0.362 0.000 3.040 510 T HA 0.202 4.561 4.350 0.014 0.000 0.250 510 T C 1.186 175.761 174.700 -0.210 0.000 1.058 510 T CA 0.236 62.085 62.100 -0.418 0.000 0.988 510 T CB 0.688 69.052 68.868 -0.841 0.000 0.993 510 T HN 0.249 nan 8.240 nan 0.000 0.519 511 G N 1.008 109.731 108.800 -0.127 0.000 2.165 511 G HA2 -0.220 3.749 3.960 0.014 0.000 0.226 511 G HA3 -0.220 3.749 3.960 0.014 0.000 0.226 511 G C -0.241 174.648 174.900 -0.018 0.000 1.035 511 G CA 0.071 45.139 45.100 -0.054 0.000 0.744 511 G HN 0.939 nan 8.290 nan 0.000 0.501 512 H N 0.386 119.395 119.070 -0.101 0.000 2.469 512 H HA 0.598 5.161 4.556 0.013 0.000 0.342 512 H C -2.338 172.973 175.328 -0.028 0.000 1.115 512 H CA -1.899 54.115 56.048 -0.057 0.000 1.204 512 H CB 1.939 31.669 29.762 -0.054 0.000 1.492 512 H HN 0.118 nan 8.280 nan 0.000 0.499 513 P HA -0.001 nan 4.420 nan 0.000 0.269 513 P C -1.344 176.041 177.300 0.143 0.000 1.209 513 P CA -0.278 62.835 63.100 0.022 0.000 0.776 513 P CB 0.609 32.252 31.700 -0.095 0.000 0.876 514 L N 3.063 124.303 121.223 0.029 0.000 2.333 514 L HA 0.323 4.671 4.340 0.014 0.000 0.280 514 L C -0.681 176.062 176.870 -0.212 0.000 1.004 514 L CA -0.399 54.414 54.840 -0.046 0.000 0.820 514 L CB 1.424 43.466 42.059 -0.028 0.000 1.247 514 L HN 0.192 nan 8.230 nan 0.000 0.416 515 Q N 6.858 126.507 119.800 -0.251 0.000 2.314 515 Q HA 0.378 4.727 4.340 0.014 0.000 0.257 515 Q C -2.297 173.398 176.000 -0.508 0.000 0.975 515 Q CA -1.813 53.802 55.803 -0.313 0.000 0.933 515 Q CB 0.874 29.462 28.738 -0.250 0.000 1.195 515 Q HN 0.478 nan 8.270 nan 0.000 0.426 516 P HA 0.218 nan 4.420 nan 0.000 0.275 516 P C -2.407 174.537 177.300 -0.593 0.000 1.266 516 P CA -1.431 61.012 63.100 -1.095 0.000 0.793 516 P CB -0.360 30.580 31.700 -1.266 0.000 1.074 517 P HA -0.005 nan 4.420 nan 0.000 0.267 517 P C -0.209 176.972 177.300 -0.198 0.000 1.195 517 P CA 0.170 63.126 63.100 -0.241 0.000 0.773 517 P CB 0.100 31.687 31.700 -0.188 0.000 0.837 518 L N 2.307 123.387 121.223 -0.238 0.000 2.361 518 L HA 0.569 4.918 4.340 0.014 0.000 0.278 518 L C 0.504 177.180 176.870 -0.323 0.000 1.113 518 L CA 0.976 55.533 54.840 -0.472 0.000 0.849 518 L CB -0.431 40.877 42.059 -1.252 0.000 1.155 518 L HN 0.542 nan 8.230 nan 0.000 0.452 519 G N 0.000 108.650 108.800 -0.251 0.000 5.446 519 G HA2 0.000 3.969 3.960 0.014 0.000 0.244 519 G HA3 0.000 3.969 3.960 0.014 0.000 0.244 519 G CA 0.000 45.004 45.100 -0.160 0.000 0.502 519 G HN 0.000 nan 8.290 nan 0.000 0.925