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 2fv5_1_B DATA FIRST_RESID 220 DATA SEQUENCE PMKNTcKLLV VADHRFYRYM GRGEESTTTN YLIELIDRVD DIYRNTAWDN DATA SEQUENCE AGFKGYGIQI EQIRILKSPQ EVKPGEKHYN MAKSYPNEEK DAWDVKMLLE DATA SEQUENCE QFSFDIAEEA SKVcLAHLFT YQDFDMGTLG LAYGGSPRAN SHGGVcPKAY DATA SEQUENCE YSPVGKKNIY LNSGLTSTKN YGKTILTKEA DLVTTHELGH NFGAEHDPDG DATA SEQUENCE LAEcAPNEDQ GGKYVMYPIA VSGDHENNKM FSQcSKQSIY KTIESKAQEc DATA SEQUENCE FQERSN 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 220 P HA 0.000 nan 4.420 nan 0.000 0.216 220 P C 0.000 177.274 177.300 -0.043 0.000 1.155 220 P CA 0.000 63.139 63.100 0.066 0.000 0.800 220 P CB 0.000 31.757 31.700 0.095 0.000 0.726 221 M N -0.073 119.523 119.600 -0.008 0.000 2.394 221 M HA 0.140 4.620 4.480 -0.000 0.000 0.266 221 M C 0.575 176.858 176.300 -0.028 0.000 1.098 221 M CA 0.812 56.096 55.300 -0.026 0.000 1.149 221 M CB 0.056 32.656 32.600 0.000 0.000 1.369 221 M HN -0.110 nan 8.290 nan 0.000 0.450 222 K N 3.003 123.416 120.400 0.021 0.000 2.083 222 K HA 0.045 4.365 4.320 -0.000 0.000 0.246 222 K C 0.067 176.732 176.600 0.109 0.000 1.160 222 K CA 0.052 56.389 56.287 0.084 0.000 1.060 222 K CB -0.690 31.888 32.500 0.130 0.000 1.417 222 K HN 0.494 nan 8.250 nan 0.000 0.329 223 N N -0.431 118.250 118.700 -0.031 0.000 2.170 223 N HA 0.011 4.751 4.740 -0.000 0.000 0.222 223 N C -0.657 174.833 175.510 -0.032 0.000 1.218 223 N CA -0.492 52.432 53.050 -0.210 0.000 0.889 223 N CB 0.866 39.002 38.487 -0.585 0.000 1.083 223 N HN -0.049 nan 8.380 nan 0.000 0.520 224 T N 0.847 115.355 114.554 -0.076 0.000 2.824 224 T HA 0.256 4.606 4.350 -0.000 0.000 0.282 224 T C -1.015 173.393 174.700 -0.487 0.000 0.993 224 T CA -0.530 61.442 62.100 -0.213 0.000 0.967 224 T CB 1.982 70.780 68.868 -0.116 0.000 0.960 224 T HN 0.221 nan 8.240 nan 0.000 0.441 225 c N 5.778 123.984 118.600 -0.657 0.000 2.225 225 c HA 0.433 5.003 4.570 -0.000 0.000 0.328 225 c C 0.254 174.177 174.090 -0.278 0.000 1.187 225 c CA -1.036 54.874 56.329 -0.699 0.000 1.665 225 c CB -1.237 40.810 42.510 -0.772 0.000 2.253 225 c HN 0.640 nan 8.230 nan 0.000 0.497 226 K N 5.798 126.086 120.400 -0.186 0.000 2.368 226 K HA 0.375 4.695 4.320 -0.000 0.000 0.282 226 K C -0.258 176.310 176.600 -0.053 0.000 1.035 226 K CA 0.288 56.521 56.287 -0.090 0.000 0.973 226 K CB 0.647 33.110 32.500 -0.062 0.000 0.957 226 K HN 0.726 nan 8.250 nan 0.000 0.474 227 L N 2.881 124.094 121.223 -0.017 0.000 2.334 227 L HA 0.442 4.782 4.340 -0.000 0.000 0.273 227 L C -0.273 176.628 176.870 0.053 0.000 1.013 227 L CA -1.401 53.456 54.840 0.029 0.000 0.816 227 L CB 1.190 43.281 42.059 0.053 0.000 1.278 227 L HN 0.299 nan 8.230 nan 0.000 0.431 228 L N 3.229 124.502 121.223 0.084 0.000 2.295 228 L HA 0.503 4.843 4.340 -0.000 0.000 0.281 228 L C -0.752 176.220 176.870 0.171 0.000 1.018 228 L CA -0.214 54.685 54.840 0.098 0.000 0.841 228 L CB 1.381 43.483 42.059 0.072 0.000 1.218 228 L HN 0.244 nan 8.230 nan 0.000 0.424 229 V N 5.892 125.911 119.914 0.174 0.000 2.407 229 V HA 0.572 4.692 4.120 -0.000 0.000 0.278 229 V C -0.159 176.066 176.094 0.219 0.000 1.037 229 V CA -0.524 61.925 62.300 0.248 0.000 0.900 229 V CB 1.673 33.630 31.823 0.224 0.000 0.983 229 V HN 0.538 nan 8.190 nan 0.000 0.459 230 V N 3.794 123.856 119.914 0.248 0.000 2.540 230 V HA 0.820 4.940 4.120 -0.000 0.000 0.302 230 V C 0.121 176.311 176.094 0.160 0.000 1.035 230 V CA -0.608 61.821 62.300 0.214 0.000 0.873 230 V CB 1.863 33.865 31.823 0.298 0.000 0.992 230 V HN 0.964 nan 8.190 nan 0.000 0.428 231 A N 3.282 126.191 122.820 0.149 0.000 2.304 231 A HA 0.751 5.071 4.320 -0.000 0.000 0.314 231 A C -0.349 177.361 177.584 0.209 0.000 1.187 231 A CA -0.680 51.431 52.037 0.124 0.000 0.810 231 A CB 0.653 19.749 19.000 0.159 0.000 1.183 231 A HN 0.919 nan 8.150 nan 0.000 0.487 232 D N 1.391 121.924 120.400 0.221 0.000 2.398 232 D HA 0.002 4.642 4.640 -0.000 0.000 0.247 232 D C 1.346 177.765 176.300 0.198 0.000 1.227 232 D CA 0.096 54.225 54.000 0.216 0.000 0.980 232 D CB 0.110 41.019 40.800 0.182 0.000 1.106 232 D HN 0.690 nan 8.370 nan 0.000 0.493 233 H N -0.017 119.140 119.070 0.145 0.000 2.457 233 H HA -0.072 4.484 4.556 -0.000 0.000 0.297 233 H C 1.394 176.800 175.328 0.131 0.000 1.092 233 H CA 1.160 57.289 56.048 0.135 0.000 1.309 233 H CB -0.146 29.660 29.762 0.075 0.000 1.382 233 H HN 0.366 nan 8.280 nan 0.000 0.535 234 R N -0.286 119.958 120.500 -0.427 0.000 2.066 234 R HA -0.052 4.288 4.340 -0.000 0.000 0.232 234 R C 2.333 178.668 176.300 0.059 0.000 1.131 234 R CA 1.518 57.528 56.100 -0.149 0.000 0.955 234 R CB -0.475 29.824 30.300 -0.001 0.000 0.851 234 R HN 0.247 nan 8.270 nan 0.000 0.432 235 F N 0.236 120.202 119.950 0.026 0.000 2.113 235 F HA -0.222 4.305 4.527 -0.000 0.000 0.297 235 F C 2.211 177.976 175.800 -0.059 0.000 1.103 235 F CA 1.280 59.296 58.000 0.026 0.000 1.248 235 F CB -0.361 38.692 39.000 0.089 0.000 0.999 235 F HN -0.012 nan 8.300 nan 0.000 0.475 236 Y N 1.037 121.366 120.300 0.049 0.000 2.165 236 Y HA -0.245 4.305 4.550 -0.000 0.000 0.286 236 Y C 2.718 178.482 175.900 -0.226 0.000 1.155 236 Y CA 2.265 60.337 58.100 -0.047 0.000 1.164 236 Y CB -0.559 37.919 38.460 0.030 0.000 0.978 236 Y HN 0.044 nan 8.280 nan 0.000 0.513 237 R N -1.438 118.840 120.500 -0.371 0.000 2.075 237 R HA -0.119 4.221 4.340 -0.000 0.000 0.226 237 R C 1.269 177.118 176.300 -0.752 0.000 1.114 237 R CA 1.587 57.295 56.100 -0.652 0.000 0.972 237 R CB -0.319 29.525 30.300 -0.760 0.000 0.869 237 R HN 0.424 nan 8.270 nan 0.000 0.437 238 Y N -1.512 118.528 120.300 -0.434 0.000 2.462 238 Y HA 0.214 4.764 4.550 0.000 0.000 0.261 238 Y C 1.644 177.039 175.900 -0.842 0.000 1.146 238 Y CA 0.081 57.781 58.100 -0.667 0.000 1.283 238 Y CB 0.565 38.438 38.460 -0.979 0.000 1.090 238 Y HN -0.013 nan 8.280 nan 0.000 0.526 239 M N -2.002 117.132 119.600 -0.777 0.000 2.379 239 M HA 0.349 4.829 4.480 -0.000 0.000 0.268 239 M C 1.732 177.612 176.300 -0.700 0.000 1.185 239 M CA 0.684 55.430 55.300 -0.925 0.000 1.121 239 M CB -0.216 31.328 32.600 -1.761 0.000 1.608 239 M HN 0.211 nan 8.290 nan 0.000 0.569 240 G N 0.137 108.580 108.800 -0.595 0.000 3.337 240 G HA2 0.153 4.113 3.960 -0.000 0.000 0.246 240 G HA3 0.153 4.113 3.960 -0.000 0.000 0.246 240 G C 0.579 175.252 174.900 -0.377 0.000 1.131 240 G CA -0.270 44.602 45.100 -0.380 0.000 0.773 240 G HN 0.495 nan 8.290 nan 0.000 0.544 241 R N -1.237 119.031 120.500 -0.386 0.000 3.758 241 R HA -0.211 4.129 4.340 -0.000 0.000 0.299 241 R C 1.546 177.606 176.300 -0.399 0.000 1.182 241 R CA 0.559 56.471 56.100 -0.313 0.000 0.809 241 R CB -1.997 28.182 30.300 -0.202 0.000 1.249 241 R HN 1.040 nan 8.270 nan 0.000 0.497 242 G N -0.301 108.094 108.800 -0.675 0.000 2.187 242 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.261 242 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.261 242 G C -0.136 174.298 174.900 -0.778 0.000 1.000 242 G CA 0.996 45.537 45.100 -0.931 0.000 0.718 242 G HN 0.568 nan 8.290 nan 0.000 0.519 243 E N -0.903 118.958 120.200 -0.565 0.000 2.212 243 E HA 0.447 4.797 4.350 -0.000 0.000 0.268 243 E C 0.841 177.494 176.600 0.089 0.000 0.902 243 E CA -0.514 55.803 56.400 -0.139 0.000 0.779 243 E CB 1.831 31.477 29.700 -0.090 0.000 1.172 243 E HN 0.262 nan 8.360 nan 0.000 0.409 244 E N 1.721 122.085 120.200 0.273 0.000 2.028 244 E HA -0.193 4.157 4.350 -0.000 0.000 0.191 244 E C 1.793 178.485 176.600 0.154 0.000 0.988 244 E CA 1.728 58.297 56.400 0.281 0.000 0.799 244 E CB 0.128 29.935 29.700 0.178 0.000 0.755 244 E HN 0.550 nan 8.360 nan 0.000 0.447 245 S N -0.120 115.637 115.700 0.095 0.000 2.365 245 S HA -0.208 4.262 4.470 -0.000 0.000 0.225 245 S C 2.127 176.767 174.600 0.066 0.000 1.039 245 S CA 1.881 60.121 58.200 0.067 0.000 1.033 245 S CB -1.046 62.180 63.200 0.043 0.000 0.887 245 S HN 0.246 nan 8.310 nan 0.000 0.447 246 T N 2.114 116.695 114.554 0.045 0.000 2.684 246 T HA -0.093 4.257 4.350 -0.000 0.000 0.267 246 T C 2.056 176.803 174.700 0.079 0.000 1.036 246 T CA 2.010 64.130 62.100 0.033 0.000 1.148 246 T CB -1.148 67.699 68.868 -0.034 0.000 0.863 246 T HN 0.611 nan 8.240 nan 0.000 0.436 247 T N 1.874 116.482 114.554 0.090 0.000 2.746 247 T HA -0.119 4.231 4.350 -0.000 0.000 0.267 247 T C 2.302 177.130 174.700 0.214 0.000 1.039 247 T CA 1.694 63.901 62.100 0.178 0.000 1.142 247 T CB -0.745 68.297 68.868 0.289 0.000 0.866 247 T HN 0.415 nan 8.240 nan 0.000 0.444 248 T N 2.750 117.398 114.554 0.157 0.000 2.674 248 T HA -0.118 4.232 4.350 -0.000 0.000 0.265 248 T C 2.051 176.811 174.700 0.100 0.000 1.039 248 T CA 1.106 63.275 62.100 0.113 0.000 1.150 248 T CB -0.417 68.502 68.868 0.086 0.000 0.864 248 T HN 0.336 nan 8.240 nan 0.000 0.427 249 N N 0.510 119.268 118.700 0.097 0.000 2.104 249 N HA -0.105 4.635 4.740 -0.000 0.000 0.190 249 N C 1.621 177.183 175.510 0.088 0.000 1.024 249 N CA 1.099 54.192 53.050 0.072 0.000 0.853 249 N CB -0.597 37.924 38.487 0.057 0.000 1.008 249 N HN 0.459 nan 8.380 nan 0.000 0.424 250 Y N 1.924 122.235 120.300 0.019 0.000 2.097 250 Y HA -0.103 4.448 4.550 0.000 0.000 0.282 250 Y C 2.280 178.167 175.900 -0.021 0.000 1.152 250 Y CA 1.381 59.495 58.100 0.024 0.000 1.136 250 Y CB -0.532 37.971 38.460 0.070 0.000 0.975 250 Y HN -0.038 nan 8.280 nan 0.000 0.498 251 L N -0.492 120.873 121.223 0.237 0.000 2.046 251 L HA -0.248 4.092 4.340 -0.000 0.000 0.208 251 L C 2.502 179.331 176.870 -0.068 0.000 1.077 251 L CA 1.505 56.320 54.840 -0.043 0.000 0.747 251 L CB -0.627 41.334 42.059 -0.163 0.000 0.896 251 L HN 0.288 nan 8.230 nan 0.000 0.432 252 I N -0.268 120.291 120.570 -0.018 0.000 2.179 252 I HA -0.288 3.882 4.170 -0.000 0.000 0.242 252 I C 2.513 178.605 176.117 -0.041 0.000 1.088 252 I CA 1.441 62.730 61.300 -0.019 0.000 1.357 252 I CB -0.247 37.753 38.000 0.000 0.000 1.051 252 I HN 0.324 nan 8.210 nan 0.000 0.409 253 E N 0.531 120.690 120.200 -0.068 0.000 2.106 253 E HA -0.221 4.129 4.350 -0.000 0.000 0.192 253 E C 2.238 178.770 176.600 -0.114 0.000 0.984 253 E CA 0.945 57.289 56.400 -0.093 0.000 0.806 253 E CB -0.055 29.570 29.700 -0.125 0.000 0.750 253 E HN 0.455 nan 8.360 nan 0.000 0.458 254 L N 1.015 122.139 121.223 -0.164 0.000 1.994 254 L HA -0.186 4.154 4.340 -0.000 0.000 0.208 254 L C 2.198 179.054 176.870 -0.023 0.000 1.071 254 L CA 1.018 55.788 54.840 -0.117 0.000 0.745 254 L CB -0.090 41.896 42.059 -0.121 0.000 0.892 254 L HN 0.086 nan 8.230 nan 0.000 0.431 255 I N 0.352 120.912 120.570 -0.017 0.000 2.264 255 I HA -0.305 3.865 4.170 -0.000 0.000 0.248 255 I C 2.213 178.337 176.117 0.012 0.000 1.111 255 I CA 1.726 63.036 61.300 0.016 0.000 1.382 255 I CB -1.459 36.549 38.000 0.014 0.000 1.060 255 I HN 0.462 nan 8.210 nan 0.000 0.418 256 D N 0.711 121.109 120.400 -0.003 0.000 2.117 256 D HA -0.184 4.456 4.640 -0.000 0.000 0.197 256 D C 2.379 178.690 176.300 0.017 0.000 0.987 256 D CA 1.333 55.336 54.000 0.004 0.000 0.829 256 D CB 0.101 40.896 40.800 -0.008 0.000 0.961 256 D HN 0.186 nan 8.370 nan 0.000 0.460 257 R N -0.278 120.226 120.500 0.007 0.000 2.075 257 R HA -0.046 4.294 4.340 -0.000 0.000 0.232 257 R C 2.424 178.759 176.300 0.059 0.000 1.126 257 R CA 0.974 57.086 56.100 0.019 0.000 0.963 257 R CB -0.334 29.964 30.300 -0.003 0.000 0.858 257 R HN 0.171 nan 8.270 nan 0.000 0.435 258 V N 1.472 121.432 119.914 0.077 0.000 2.343 258 V HA -0.242 3.878 4.120 -0.000 0.000 0.247 258 V C 1.889 178.109 176.094 0.211 0.000 1.051 258 V CA 2.109 64.497 62.300 0.147 0.000 1.036 258 V CB -0.510 31.393 31.823 0.133 0.000 0.654 258 V HN 0.309 nan 8.190 nan 0.000 0.451 259 D N 0.202 120.676 120.400 0.122 0.000 2.123 259 D HA -0.218 4.422 4.640 -0.000 0.000 0.196 259 D C 1.763 178.160 176.300 0.163 0.000 0.992 259 D CA 1.490 55.566 54.000 0.127 0.000 0.833 259 D CB -0.153 40.682 40.800 0.058 0.000 0.954 259 D HN 0.399 nan 8.370 nan 0.000 0.455 260 D N -0.205 120.260 120.400 0.109 0.000 2.133 260 D HA -0.159 4.481 4.640 -0.000 0.000 0.195 260 D C 2.247 178.606 176.300 0.098 0.000 0.997 260 D CA 0.739 54.788 54.000 0.083 0.000 0.840 260 D CB -0.283 40.545 40.800 0.047 0.000 0.947 260 D HN 0.401 nan 8.370 nan 0.000 0.452 261 I N -0.154 120.490 120.570 0.123 0.000 2.142 261 I HA -0.310 3.860 4.170 -0.000 0.000 0.240 261 I C 2.226 178.403 176.117 0.100 0.000 1.078 261 I CA 1.068 62.415 61.300 0.079 0.000 1.343 261 I CB -0.356 37.673 38.000 0.049 0.000 1.046 261 I HN -0.007 nan 8.210 nan 0.000 0.405 262 Y N 1.060 121.446 120.300 0.144 0.000 2.128 262 Y HA -0.210 4.340 4.550 -0.000 0.000 0.284 262 Y C 2.758 178.752 175.900 0.156 0.000 1.154 262 Y CA 1.309 59.534 58.100 0.209 0.000 1.149 262 Y CB -0.407 38.165 38.460 0.186 0.000 0.976 262 Y HN 0.030 nan 8.280 nan 0.000 0.505 263 R N 0.118 120.780 120.500 0.270 0.000 2.105 263 R HA -0.127 4.213 4.340 -0.000 0.000 0.239 263 R C 1.174 177.515 176.300 0.068 0.000 1.135 263 R CA 1.147 57.350 56.100 0.172 0.000 0.967 263 R CB -0.838 29.531 30.300 0.115 0.000 0.861 263 R HN 0.438 nan 8.270 nan 0.000 0.442 264 N N 0.488 119.199 118.700 0.017 0.000 2.398 264 N HA -0.015 4.725 4.740 -0.000 0.000 0.188 264 N C -0.253 175.173 175.510 -0.140 0.000 1.122 264 N CA 0.329 53.354 53.050 -0.042 0.000 0.866 264 N CB 0.425 38.895 38.487 -0.028 0.000 0.970 264 N HN 0.055 nan 8.380 nan 0.000 0.462 265 T N 0.997 115.396 114.554 -0.259 0.000 2.749 265 T HA 0.411 4.761 4.350 -0.000 0.000 0.295 265 T C 0.187 174.440 174.700 -0.745 0.000 0.936 265 T CA -0.528 61.228 62.100 -0.574 0.000 1.060 265 T CB 1.504 69.778 68.868 -0.991 0.000 0.904 265 T HN 0.063 nan 8.240 nan 0.000 0.500 266 A N 3.273 125.790 122.820 -0.504 0.000 2.391 266 A HA 0.351 4.671 4.320 -0.000 0.000 0.316 266 A C 0.565 177.954 177.584 -0.325 0.000 1.381 266 A CA -0.819 51.032 52.037 -0.310 0.000 0.998 266 A CB -0.213 18.712 19.000 -0.125 0.000 1.147 266 A HN 1.113 nan 8.150 nan 0.000 0.545 267 W N 1.223 122.586 121.300 0.104 0.000 2.632 267 W HA -0.046 4.614 4.660 -0.000 0.000 0.248 267 W C 0.757 177.177 176.519 -0.164 0.000 1.259 267 W CA 0.854 58.233 57.345 0.057 0.000 1.288 267 W CB 0.242 29.872 29.460 0.283 0.000 1.136 267 W HN 0.829 nan 8.180 nan 0.000 0.640 268 D N -1.842 118.528 120.400 -0.049 0.000 2.563 268 D HA -0.021 4.619 4.640 -0.000 0.000 0.237 268 D C 0.453 176.678 176.300 -0.124 0.000 1.282 268 D CA -0.063 53.788 54.000 -0.248 0.000 0.816 268 D CB -1.096 39.479 40.800 -0.375 0.000 1.066 268 D HN -0.041 nan 8.370 nan 0.000 0.501 269 N N -0.323 118.323 118.700 -0.089 0.000 2.732 269 N HA -0.217 4.523 4.740 -0.000 0.000 0.250 269 N C 0.519 176.002 175.510 -0.045 0.000 1.097 269 N CA 1.202 54.208 53.050 -0.074 0.000 0.812 269 N CB -1.186 37.259 38.487 -0.069 0.000 1.148 269 N HN 0.581 nan 8.380 nan 0.000 0.572 270 A N -0.095 122.712 122.820 -0.022 0.000 2.939 270 A HA 0.760 5.080 4.320 -0.000 0.000 0.207 270 A C 1.425 179.031 177.584 0.037 0.000 1.881 270 A CA 0.720 52.762 52.037 0.008 0.000 1.796 270 A CB -0.320 18.690 19.000 0.016 0.000 1.411 270 A HN 0.243 nan 8.150 nan 0.000 0.422 271 G N -1.444 107.411 108.800 0.091 0.000 3.735 271 G HA2 0.366 4.326 3.960 -0.000 0.000 0.283 271 G HA3 0.366 4.326 3.960 -0.000 0.000 0.283 271 G C -0.357 174.656 174.900 0.189 0.000 1.007 271 G CA -0.003 45.160 45.100 0.105 0.000 0.821 271 G HN 0.278 nan 8.290 nan 0.000 0.505 272 F N 3.626 123.628 119.950 0.087 0.000 2.661 272 F HA 0.370 4.897 4.527 -0.000 0.000 0.356 272 F C 1.086 177.057 175.800 0.285 0.000 1.244 272 F CA -0.969 57.158 58.000 0.211 0.000 1.290 272 F CB -0.190 38.937 39.000 0.212 0.000 1.677 272 F HN 0.103 nan 8.300 nan 0.000 0.649 273 K N 0.103 120.544 120.400 0.068 0.000 2.158 273 K HA 0.821 5.141 4.320 -0.000 0.000 0.243 273 K C 0.718 177.407 176.600 0.148 0.000 1.079 273 K CA -0.478 55.862 56.287 0.088 0.000 0.920 273 K CB 0.776 33.274 32.500 -0.003 0.000 1.400 273 K HN 0.235 nan 8.250 nan 0.000 0.561 274 G N -0.762 108.121 108.800 0.139 0.000 2.175 274 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.244 274 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.244 274 G C -0.832 174.092 174.900 0.041 0.000 0.982 274 G CA 0.235 45.362 45.100 0.046 0.000 0.641 274 G HN 0.423 nan 8.290 nan 0.000 0.527 275 Y N 0.758 121.205 120.300 0.245 0.000 2.308 275 Y HA 0.586 5.136 4.550 -0.000 0.000 0.329 275 Y C 1.078 177.211 175.900 0.389 0.000 1.111 275 Y CA 0.571 58.888 58.100 0.362 0.000 1.179 275 Y CB 1.810 40.596 38.460 0.544 0.000 1.201 275 Y HN 0.433 nan 8.280 nan 0.000 0.483 276 G N 1.947 110.962 108.800 0.358 0.000 2.753 276 G HA2 0.611 4.571 3.960 -0.000 0.000 0.303 276 G HA3 0.611 4.571 3.960 -0.000 0.000 0.303 276 G C -1.314 173.616 174.900 0.050 0.000 1.242 276 G CA -0.750 44.486 45.100 0.227 0.000 0.810 276 G HN 0.669 nan 8.290 nan 0.000 0.515 277 I N -3.144 117.406 120.570 -0.034 0.000 3.264 277 I HA 0.912 5.082 4.170 -0.000 0.000 0.309 277 I C -0.988 175.098 176.117 -0.053 0.000 1.099 277 I CA -1.065 60.187 61.300 -0.080 0.000 0.989 277 I CB 2.496 40.424 38.000 -0.119 0.000 1.250 277 I HN 0.607 nan 8.210 nan 0.000 0.478 278 Q N 1.639 121.408 119.800 -0.051 0.000 2.518 278 Q HA 0.422 4.762 4.340 -0.000 0.000 0.254 278 Q C -1.880 174.110 176.000 -0.017 0.000 0.962 278 Q CA -0.563 55.222 55.803 -0.030 0.000 0.982 278 Q CB 2.593 31.309 28.738 -0.037 0.000 1.516 278 Q HN 0.731 nan 8.270 nan 0.000 0.426 279 I N 3.353 123.923 120.570 0.001 0.000 2.587 279 I HA -0.070 4.100 4.170 -0.000 0.000 0.284 279 I C 1.084 177.207 176.117 0.009 0.000 1.134 279 I CA 0.492 61.802 61.300 0.017 0.000 1.410 279 I CB 0.857 38.872 38.000 0.024 0.000 1.392 279 I HN 0.775 nan 8.210 nan 0.000 0.545 280 E N 5.143 125.350 120.200 0.012 0.000 2.099 280 E HA 0.018 4.368 4.350 -0.000 0.000 0.191 280 E C 0.260 176.869 176.600 0.015 0.000 0.962 280 E CA 0.841 57.244 56.400 0.005 0.000 0.826 280 E CB 0.451 30.149 29.700 -0.002 0.000 0.788 280 E HN 0.655 nan 8.360 nan 0.000 0.461 281 Q N -0.228 119.589 119.800 0.029 0.000 2.391 281 Q HA 0.416 4.756 4.340 -0.000 0.000 0.279 281 Q C -1.583 174.450 176.000 0.056 0.000 1.028 281 Q CA -0.607 55.217 55.803 0.036 0.000 0.836 281 Q CB 1.358 30.115 28.738 0.030 0.000 1.414 281 Q HN 0.140 nan 8.270 nan 0.000 0.397 282 I N 2.848 123.451 120.570 0.055 0.000 2.433 282 I HA 0.531 4.701 4.170 -0.000 0.000 0.292 282 I C -0.555 175.605 176.117 0.073 0.000 1.001 282 I CA -1.016 60.325 61.300 0.069 0.000 1.119 282 I CB 1.587 39.622 38.000 0.058 0.000 1.289 282 I HN 0.372 nan 8.210 nan 0.000 0.438 283 R N 6.682 127.240 120.500 0.096 0.000 2.371 283 R HA 0.500 4.840 4.340 -0.000 0.000 0.312 283 R C -0.963 175.396 176.300 0.099 0.000 0.980 283 R CA -0.823 55.334 56.100 0.096 0.000 0.867 283 R CB 1.541 31.919 30.300 0.130 0.000 1.163 283 R HN 0.463 nan 8.270 nan 0.000 0.492 284 I N 5.358 125.960 120.570 0.053 0.000 2.312 284 I HA 0.285 4.455 4.170 -0.000 0.000 0.290 284 I C 0.439 176.516 176.117 -0.067 0.000 1.008 284 I CA -0.652 60.659 61.300 0.019 0.000 1.226 284 I CB 0.987 38.983 38.000 -0.007 0.000 1.371 284 I HN 0.331 nan 8.210 nan 0.000 0.468 285 L N 7.218 128.427 121.223 -0.024 0.000 2.282 285 L HA 0.312 4.652 4.340 -0.000 0.000 0.287 285 L C 1.423 178.177 176.870 -0.192 0.000 1.075 285 L CA -0.366 54.444 54.840 -0.051 0.000 0.839 285 L CB 0.554 42.654 42.059 0.067 0.000 1.219 285 L HN 0.552 nan 8.230 nan 0.000 0.434 286 K N 1.084 121.250 120.400 -0.390 0.000 2.217 286 K HA -0.020 4.300 4.320 -0.000 0.000 0.202 286 K C 0.678 177.204 176.600 -0.124 0.000 1.051 286 K CA 0.667 56.576 56.287 -0.630 0.000 0.952 286 K CB 0.179 32.326 32.500 -0.589 0.000 0.736 286 K HN 0.702 nan 8.250 nan 0.000 0.453 287 S N 0.288 115.944 115.700 -0.073 0.000 2.599 287 S HA 0.454 4.924 4.470 -0.000 0.000 0.287 287 S C -2.926 171.590 174.600 -0.139 0.000 1.105 287 S CA -1.856 56.309 58.200 -0.058 0.000 0.899 287 S CB 2.279 65.435 63.200 -0.073 0.000 1.100 287 S HN -0.175 nan 8.310 nan 0.000 0.482 288 P HA 0.185 nan 4.420 nan 0.000 0.272 288 P C -1.041 176.109 177.300 -0.250 0.000 1.223 288 P CA -0.202 62.589 63.100 -0.515 0.000 0.784 288 P CB 0.436 31.663 31.700 -0.788 0.000 0.923 289 Q N 1.747 121.413 119.800 -0.224 0.000 2.295 289 Q HA 0.112 4.452 4.340 -0.000 0.000 0.259 289 Q C -0.369 175.532 176.000 -0.164 0.000 0.976 289 Q CA 0.184 55.824 55.803 -0.272 0.000 0.923 289 Q CB 0.142 28.507 28.738 -0.620 0.000 1.185 289 Q HN 0.296 nan 8.270 nan 0.000 0.410 290 E N 2.434 122.559 120.200 -0.126 0.000 2.366 290 E HA 0.229 4.579 4.350 -0.000 0.000 0.266 290 E C -0.575 176.000 176.600 -0.042 0.000 1.015 290 E CA -0.263 56.097 56.400 -0.066 0.000 0.906 290 E CB 0.689 30.357 29.700 -0.052 0.000 0.979 290 E HN 0.541 nan 8.360 nan 0.000 0.443 291 V N 0.183 120.097 119.914 -0.000 0.000 2.715 291 V HA 0.460 4.580 4.120 -0.000 0.000 0.310 291 V C -0.251 175.863 176.094 0.033 0.000 1.054 291 V CA -1.214 61.106 62.300 0.034 0.000 0.928 291 V CB 1.703 33.574 31.823 0.079 0.000 1.007 291 V HN 0.480 nan 8.190 nan 0.000 0.437 292 K N 2.579 123.003 120.400 0.040 0.000 2.168 292 K HA 0.428 4.748 4.320 -0.000 0.000 0.258 292 K C -2.553 174.068 176.600 0.036 0.000 1.010 292 K CA -1.519 54.788 56.287 0.033 0.000 0.929 292 K CB 0.253 32.774 32.500 0.034 0.000 0.998 292 K HN 0.509 nan 8.250 nan 0.000 0.479 293 P HA -0.133 nan 4.420 nan 0.000 0.261 293 P C 0.515 177.834 177.300 0.033 0.000 1.173 293 P CA 1.169 64.286 63.100 0.029 0.000 0.760 293 P CB 0.242 31.956 31.700 0.022 0.000 0.783 294 G N 1.257 110.080 108.800 0.038 0.000 2.175 294 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.265 294 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.265 294 G C 0.247 175.166 174.900 0.033 0.000 0.979 294 G CA 0.239 45.364 45.100 0.041 0.000 0.663 294 G HN 0.636 nan 8.290 nan 0.000 0.533 295 E N 0.017 120.242 120.200 0.041 0.000 2.250 295 E HA 0.693 5.043 4.350 -0.000 0.000 0.265 295 E C 0.072 176.708 176.600 0.059 0.000 1.033 295 E CA -0.676 55.752 56.400 0.047 0.000 0.888 295 E CB 0.674 30.416 29.700 0.070 0.000 1.151 295 E HN 0.302 nan 8.360 nan 0.000 0.412 296 K N 1.096 121.545 120.400 0.082 0.000 2.508 296 K HA 0.366 4.686 4.320 -0.000 0.000 0.260 296 K C -1.221 175.566 176.600 0.311 0.000 0.949 296 K CA -0.894 55.484 56.287 0.153 0.000 0.834 296 K CB 1.904 34.410 32.500 0.011 0.000 1.365 296 K HN 0.445 nan 8.250 nan 0.000 0.437 297 H N 1.475 120.731 119.070 0.309 0.000 3.086 297 H HA 0.024 4.580 4.556 -0.000 0.000 0.353 297 H C -0.232 175.292 175.328 0.327 0.000 1.134 297 H CA -0.534 55.681 56.048 0.279 0.000 1.248 297 H CB 0.998 30.840 29.762 0.134 0.000 1.878 297 H HN 0.751 nan 8.280 nan 0.000 0.527 298 Y N 3.413 123.692 120.300 -0.035 0.000 2.315 298 Y HA -0.134 4.416 4.550 -0.000 0.000 0.288 298 Y C 1.205 177.235 175.900 0.217 0.000 1.154 298 Y CA 1.705 59.739 58.100 -0.110 0.000 1.229 298 Y CB -0.347 38.000 38.460 -0.187 0.000 0.980 298 Y HN 0.369 nan 8.280 nan 0.000 0.540 299 N N 1.084 119.742 118.700 -0.070 0.000 2.268 299 N HA 0.073 4.813 4.740 -0.000 0.000 0.204 299 N C 0.131 175.801 175.510 0.266 0.000 1.124 299 N CA -0.094 53.006 53.050 0.083 0.000 0.838 299 N CB -0.307 38.081 38.487 -0.164 0.000 0.994 299 N HN 0.577 nan 8.380 nan 0.000 0.489 300 M N -1.853 117.962 119.600 0.358 0.000 2.226 300 M HA 0.352 4.832 4.480 -0.000 0.000 0.324 300 M C 1.186 177.678 176.300 0.321 0.000 1.112 300 M CA -0.021 55.431 55.300 0.254 0.000 1.176 300 M CB 0.846 33.626 32.600 0.300 0.000 1.430 300 M HN -0.084 nan 8.290 nan 0.000 0.462 301 A N 1.400 124.304 122.820 0.140 0.000 1.873 301 A HA 0.017 4.337 4.320 -0.000 0.000 0.215 301 A C 0.991 178.731 177.584 0.259 0.000 1.186 301 A CA 1.083 53.224 52.037 0.173 0.000 0.616 301 A CB -0.286 18.738 19.000 0.040 0.000 0.823 301 A HN 0.782 nan 8.150 nan 0.000 0.442 302 K N 1.358 121.866 120.400 0.180 0.000 2.202 302 K HA 0.310 4.630 4.320 -0.000 0.000 0.264 302 K C 0.238 176.893 176.600 0.092 0.000 1.010 302 K CA 0.232 56.587 56.287 0.114 0.000 0.940 302 K CB 0.879 33.406 32.500 0.044 0.000 0.983 302 K HN 0.458 nan 8.250 nan 0.000 0.475 303 S N 0.863 116.544 115.700 -0.033 0.000 2.617 303 S HA 0.463 4.933 4.470 -0.000 0.000 0.283 303 S C -0.779 173.456 174.600 -0.608 0.000 1.189 303 S CA -0.705 57.306 58.200 -0.316 0.000 1.036 303 S CB 0.865 64.058 63.200 -0.013 0.000 1.014 303 S HN 0.550 nan 8.310 nan 0.000 0.522 304 Y N 2.148 121.597 120.300 -1.418 0.000 2.499 304 Y HA 0.514 5.064 4.550 0.000 0.000 0.347 304 Y C -2.283 173.357 175.900 -0.433 0.000 0.987 304 Y CA -2.246 55.298 58.100 -0.927 0.000 1.044 304 Y CB 2.345 40.037 38.460 -1.280 0.000 1.245 304 Y HN 0.490 nan 8.280 nan 0.000 0.461 305 P HA -0.119 nan 4.420 nan 0.000 0.216 305 P C -0.123 176.808 177.300 -0.616 0.000 1.156 305 P CA 0.975 63.384 63.100 -1.152 0.000 0.855 305 P CB 0.278 31.498 31.700 -0.801 0.000 0.786 306 N N 1.662 120.167 118.700 -0.325 0.000 2.400 306 N HA -0.069 4.671 4.740 -0.000 0.000 0.278 306 N C 1.141 176.548 175.510 -0.172 0.000 1.247 306 N CA 0.270 53.198 53.050 -0.204 0.000 0.970 306 N CB -0.009 38.409 38.487 -0.115 0.000 1.312 306 N HN 0.171 nan 8.380 nan 0.000 0.488 307 E N 2.343 122.438 120.200 -0.176 0.000 2.267 307 E HA -0.186 4.164 4.350 -0.000 0.000 0.197 307 E C 0.204 176.767 176.600 -0.062 0.000 0.998 307 E CA 0.985 57.315 56.400 -0.118 0.000 0.830 307 E CB 0.451 30.095 29.700 -0.093 0.000 0.751 307 E HN 0.512 nan 8.360 nan 0.000 0.491 308 E N 0.670 120.835 120.200 -0.058 0.000 2.285 308 E HA 0.006 4.356 4.350 -0.000 0.000 0.194 308 E C 0.303 176.890 176.600 -0.021 0.000 0.997 308 E CA 0.525 56.906 56.400 -0.032 0.000 0.845 308 E CB 0.091 29.772 29.700 -0.032 0.000 0.782 308 E HN 0.209 nan 8.360 nan 0.000 0.491 309 K N 0.993 121.377 120.400 -0.027 0.000 2.154 309 K HA 0.023 4.343 4.320 -0.000 0.000 0.264 309 K C 0.657 177.259 176.600 0.004 0.000 1.008 309 K CA -0.128 56.152 56.287 -0.011 0.000 0.937 309 K CB 0.791 33.287 32.500 -0.007 0.000 1.002 309 K HN -0.181 nan 8.250 nan 0.000 0.469 310 D N 0.676 121.075 120.400 -0.002 0.000 2.218 310 D HA -0.093 4.547 4.640 -0.000 0.000 0.204 310 D C -0.261 176.051 176.300 0.021 0.000 0.976 310 D CA 0.995 54.992 54.000 -0.006 0.000 0.853 310 D CB 0.361 41.126 40.800 -0.057 0.000 0.939 310 D HN 0.535 nan 8.370 nan 0.000 0.481 311 A N -1.518 121.331 122.820 0.048 0.000 2.527 311 A HA 0.542 4.862 4.320 -0.000 0.000 0.293 311 A C -1.150 176.628 177.584 0.322 0.000 1.117 311 A CA -0.881 51.245 52.037 0.149 0.000 0.723 311 A CB 0.395 19.360 19.000 -0.059 0.000 1.313 311 A HN 0.163 nan 8.150 nan 0.000 0.411 312 W N 0.132 121.577 121.300 0.242 0.000 1.924 312 W HA 0.397 5.057 4.660 0.000 0.000 0.363 312 W C 0.420 177.099 176.519 0.265 0.000 1.435 312 W CA 0.909 58.416 57.345 0.270 0.000 1.497 312 W CB 0.303 29.945 29.460 0.303 0.000 1.263 312 W HN 0.753 nan 8.180 nan 0.000 0.667 313 D N 0.060 120.756 120.400 0.492 0.000 2.325 313 D HA 0.076 4.716 4.640 -0.000 0.000 0.251 313 D C 0.917 177.326 176.300 0.181 0.000 1.196 313 D CA -0.092 54.066 54.000 0.263 0.000 0.866 313 D CB 1.388 42.319 40.800 0.217 0.000 1.101 313 D HN 0.183 nan 8.370 nan 0.000 0.476 314 V N 4.923 124.768 119.914 -0.115 0.000 2.317 314 V HA -0.276 3.844 4.120 -0.000 0.000 0.251 314 V C 2.169 178.109 176.094 -0.256 0.000 1.065 314 V CA 2.282 64.272 62.300 -0.518 0.000 1.049 314 V CB -0.423 30.841 31.823 -0.932 0.000 0.651 314 V HN 0.742 nan 8.190 nan 0.000 0.450 315 K N -1.145 119.181 120.400 -0.124 0.000 2.057 315 K HA -0.172 4.148 4.320 -0.000 0.000 0.207 315 K C 2.181 178.794 176.600 0.022 0.000 1.049 315 K CA 2.151 58.402 56.287 -0.061 0.000 0.931 315 K CB -0.233 32.256 32.500 -0.019 0.000 0.714 315 K HN 0.501 nan 8.250 nan 0.000 0.440 316 M N 0.462 120.131 119.600 0.116 0.000 2.175 316 M HA -0.149 4.331 4.480 -0.000 0.000 0.264 316 M C 2.148 178.552 176.300 0.174 0.000 1.063 316 M CA 0.903 56.328 55.300 0.207 0.000 1.119 316 M CB -0.221 32.604 32.600 0.376 0.000 1.377 316 M HN 0.192 nan 8.290 nan 0.000 0.415 317 L N 0.655 121.944 121.223 0.111 0.000 2.042 317 L HA -0.174 4.166 4.340 -0.000 0.000 0.210 317 L C 2.143 178.887 176.870 -0.209 0.000 1.076 317 L CA 1.684 56.354 54.840 -0.282 0.000 0.749 317 L CB -0.790 41.082 42.059 -0.313 0.000 0.893 317 L HN 0.214 nan 8.230 nan 0.000 0.432 318 L N -0.150 120.989 121.223 -0.140 0.000 2.046 318 L HA -0.193 4.147 4.340 -0.000 0.000 0.208 318 L C 2.519 179.432 176.870 0.071 0.000 1.077 318 L CA 2.203 56.984 54.840 -0.099 0.000 0.747 318 L CB -0.814 41.095 42.059 -0.249 0.000 0.896 318 L HN 0.593 nan 8.230 nan 0.000 0.432 319 E N -1.256 119.004 120.200 0.099 0.000 2.072 319 E HA -0.303 4.046 4.350 -0.000 0.000 0.191 319 E C 2.171 178.819 176.600 0.081 0.000 0.985 319 E CA 1.168 57.644 56.400 0.127 0.000 0.801 319 E CB -0.123 29.625 29.700 0.080 0.000 0.750 319 E HN 0.566 nan 8.360 nan 0.000 0.452 320 Q N -0.077 119.752 119.800 0.047 0.000 2.079 320 Q HA -0.171 4.169 4.340 -0.000 0.000 0.200 320 Q C 1.816 177.864 176.000 0.080 0.000 0.974 320 Q CA 1.789 57.633 55.803 0.068 0.000 0.840 320 Q CB -0.581 28.168 28.738 0.018 0.000 0.898 320 Q HN 0.442 nan 8.270 nan 0.000 0.430 321 F N 0.326 120.144 119.950 -0.221 0.000 2.095 321 F HA -0.192 4.335 4.527 -0.000 0.000 0.298 321 F C 2.058 177.684 175.800 -0.291 0.000 1.104 321 F CA 1.972 59.670 58.000 -0.504 0.000 1.232 321 F CB -0.753 37.876 39.000 -0.619 0.000 0.987 321 F HN 0.041 nan 8.300 nan 0.000 0.475 322 S N 0.396 115.944 115.700 -0.253 0.000 2.383 322 S HA -0.211 4.259 4.470 -0.000 0.000 0.229 322 S C 1.829 176.340 174.600 -0.148 0.000 1.030 322 S CA 1.390 59.442 58.200 -0.247 0.000 1.002 322 S CB -0.967 62.249 63.200 0.027 0.000 0.829 322 S HN 0.550 nan 8.310 nan 0.000 0.467 323 F N 2.888 122.736 119.950 -0.169 0.000 2.075 323 F HA -0.137 4.390 4.527 0.000 0.000 0.297 323 F C 1.906 177.643 175.800 -0.105 0.000 1.113 323 F CA 1.605 59.536 58.000 -0.115 0.000 1.218 323 F CB -0.457 38.496 39.000 -0.079 0.000 0.984 323 F HN 0.077 nan 8.300 nan 0.000 0.472 324 D N 0.289 120.621 120.400 -0.115 0.000 2.144 324 D HA -0.146 4.494 4.640 -0.000 0.000 0.199 324 D C 1.917 178.105 176.300 -0.187 0.000 0.984 324 D CA 1.327 55.232 54.000 -0.160 0.000 0.834 324 D CB -0.252 40.557 40.800 0.016 0.000 0.955 324 D HN 0.356 nan 8.370 nan 0.000 0.465 325 I N 0.404 120.771 120.570 -0.337 0.000 3.861 325 I HA 0.120 4.290 4.170 -0.000 0.000 0.329 325 I C 1.800 177.761 176.117 -0.260 0.000 1.321 325 I CA -0.126 60.974 61.300 -0.334 0.000 1.126 325 I CB -0.128 37.462 38.000 -0.684 0.000 1.018 325 I HN -0.181 nan 8.210 nan 0.000 0.407 326 A N 0.423 123.117 122.820 -0.209 0.000 1.884 326 A HA -0.302 4.018 4.320 -0.000 0.000 0.219 326 A C 2.233 179.804 177.584 -0.021 0.000 1.197 326 A CA 2.239 54.260 52.037 -0.028 0.000 0.637 326 A CB -0.662 18.310 19.000 -0.047 0.000 0.827 326 A HN 0.500 nan 8.150 nan 0.000 0.450 327 E N -0.033 120.126 120.200 -0.068 0.000 2.058 327 E HA -0.205 4.145 4.350 -0.000 0.000 0.194 327 E C 1.928 178.459 176.600 -0.115 0.000 0.997 327 E CA 1.891 58.251 56.400 -0.066 0.000 0.801 327 E CB -0.212 29.456 29.700 -0.054 0.000 0.746 327 E HN 0.595 nan 8.360 nan 0.000 0.450 328 E N -0.117 120.017 120.200 -0.111 0.000 2.107 328 E HA -0.061 4.289 4.350 -0.000 0.000 0.191 328 E C 2.011 178.517 176.600 -0.158 0.000 0.982 328 E CA 1.009 57.345 56.400 -0.106 0.000 0.809 328 E CB -0.437 29.226 29.700 -0.062 0.000 0.756 328 E HN 0.385 nan 8.360 nan 0.000 0.459 329 A N 1.705 124.404 122.820 -0.202 0.000 2.019 329 A HA -0.159 4.161 4.320 -0.000 0.000 0.219 329 A C 2.347 179.681 177.584 -0.418 0.000 1.164 329 A CA 1.797 53.695 52.037 -0.231 0.000 0.644 329 A CB -0.558 18.334 19.000 -0.180 0.000 0.805 329 A HN 0.307 nan 8.150 nan 0.000 0.449 330 S N -0.276 115.037 115.700 -0.646 0.000 2.474 330 S HA -0.089 4.381 4.470 -0.000 0.000 0.235 330 S C 1.386 175.736 174.600 -0.418 0.000 0.997 330 S CA 1.340 58.988 58.200 -0.921 0.000 0.949 330 S CB -0.235 62.492 63.200 -0.789 0.000 0.766 330 S HN 0.665 nan 8.310 nan 0.000 0.517 331 K N 0.871 121.117 120.400 -0.258 0.000 2.358 331 K HA 0.285 4.605 4.320 -0.000 0.000 0.200 331 K C 0.121 176.659 176.600 -0.104 0.000 1.030 331 K CA 0.131 56.330 56.287 -0.146 0.000 1.097 331 K CB 1.033 33.471 32.500 -0.103 0.000 0.862 331 K HN 0.471 nan 8.250 nan 0.000 0.534 332 V N -3.079 116.769 119.914 -0.110 0.000 2.960 332 V HA 0.226 4.346 4.120 -0.000 0.000 0.315 332 V C 1.304 177.369 176.094 -0.049 0.000 1.087 332 V CA -1.340 60.922 62.300 -0.064 0.000 0.982 332 V CB 1.319 33.118 31.823 -0.041 0.000 1.039 332 V HN 0.174 nan 8.190 nan 0.000 0.437 333 c N 2.623 121.202 118.600 -0.034 0.000 2.413 333 c HA 0.176 4.746 4.570 -0.000 0.000 0.276 333 c C 0.712 174.802 174.090 0.000 0.000 1.236 333 c CA 1.059 57.377 56.329 -0.019 0.000 1.735 333 c CB -1.313 41.149 42.510 -0.080 0.000 2.031 333 c HN 0.730 nan 8.230 nan 0.000 0.474 334 L N -0.408 120.819 121.223 0.008 0.000 2.465 334 L HA 0.637 4.977 4.340 -0.000 0.000 0.257 334 L C -0.641 176.281 176.870 0.086 0.000 0.988 334 L CA -0.307 54.570 54.840 0.062 0.000 0.827 334 L CB 1.858 43.969 42.059 0.087 0.000 1.397 334 L HN 0.184 nan 8.230 nan 0.000 0.410 335 A N 0.657 123.554 122.820 0.129 0.000 2.355 335 A HA 0.749 5.069 4.320 -0.000 0.000 0.317 335 A C -1.677 176.085 177.584 0.296 0.000 1.094 335 A CA -0.324 51.820 52.037 0.179 0.000 0.764 335 A CB 1.095 20.142 19.000 0.077 0.000 1.230 335 A HN 0.794 nan 8.150 nan 0.000 0.448 336 H N 1.078 120.251 119.070 0.172 0.000 2.667 336 H HA 0.595 5.151 4.556 0.000 0.000 0.353 336 H C -1.409 173.781 175.328 -0.229 0.000 1.072 336 H CA -0.489 55.539 56.048 -0.033 0.000 1.214 336 H CB 1.467 31.164 29.762 -0.108 0.000 1.600 336 H HN 0.666 nan 8.280 nan 0.000 0.527 337 L N 5.346 125.976 121.223 -0.988 0.000 2.295 337 L HA 0.463 4.803 4.340 -0.000 0.000 0.285 337 L C -1.682 174.716 176.870 -0.785 0.000 1.035 337 L CA -0.058 54.163 54.840 -1.031 0.000 0.806 337 L CB 0.087 41.082 42.059 -1.773 0.000 1.214 337 L HN 0.543 nan 8.230 nan 0.000 0.426 338 F N 3.940 123.670 119.950 -0.367 0.000 2.426 338 F HA 0.623 5.150 4.527 -0.000 0.000 0.348 338 F C 0.571 176.202 175.800 -0.282 0.000 1.124 338 F CA -0.200 57.564 58.000 -0.393 0.000 1.008 338 F CB 1.999 40.524 39.000 -0.793 0.000 1.139 338 F HN 0.587 nan 8.300 nan 0.000 0.452 339 T N 2.079 116.693 114.554 0.100 0.000 2.742 339 T HA 0.472 4.822 4.350 -0.000 0.000 0.282 339 T C -2.052 172.893 174.700 0.408 0.000 1.025 339 T CA -0.453 61.786 62.100 0.230 0.000 1.020 339 T CB 1.182 70.090 68.868 0.066 0.000 1.317 339 T HN 0.414 nan 8.240 nan 0.000 0.538 340 Y N 2.211 122.598 120.300 0.145 0.000 2.563 340 Y HA 0.444 4.994 4.550 -0.000 0.000 0.351 340 Y C -0.795 175.066 175.900 -0.064 0.000 1.087 340 Y CA -0.488 57.659 58.100 0.078 0.000 1.272 340 Y CB 0.329 38.879 38.460 0.150 0.000 1.095 340 Y HN 0.689 nan 8.280 nan 0.000 0.620 341 Q N 1.379 120.909 119.800 -0.449 0.000 2.379 341 Q HA 0.340 4.680 4.340 -0.000 0.000 0.278 341 Q C -1.666 173.887 176.000 -0.747 0.000 1.068 341 Q CA -1.164 54.325 55.803 -0.524 0.000 0.816 341 Q CB 2.322 30.829 28.738 -0.384 0.000 1.387 341 Q HN 0.274 nan 8.270 nan 0.000 0.413 342 D N 2.050 122.140 120.400 -0.516 0.000 2.517 342 D HA 0.221 4.861 4.640 -0.000 0.000 0.220 342 D C -0.852 175.274 176.300 -0.290 0.000 1.158 342 D CA -0.242 53.509 54.000 -0.415 0.000 0.992 342 D CB -0.201 40.430 40.800 -0.283 0.000 1.058 342 D HN 0.251 nan 8.370 nan 0.000 0.516 343 F N 1.388 121.266 119.950 -0.121 0.000 2.589 343 F HA 0.025 4.552 4.527 -0.000 0.000 0.352 343 F C 1.651 177.380 175.800 -0.118 0.000 1.168 343 F CA -0.046 57.907 58.000 -0.078 0.000 1.353 343 F CB 0.288 39.250 39.000 -0.064 0.000 1.116 343 F HN 0.168 nan 8.300 nan 0.000 0.608 344 D N 1.827 122.315 120.400 0.146 0.000 2.357 344 D HA 0.134 4.774 4.640 -0.000 0.000 0.242 344 D C 0.928 177.240 176.300 0.020 0.000 1.153 344 D CA 0.200 54.227 54.000 0.044 0.000 0.918 344 D CB 0.625 41.458 40.800 0.056 0.000 1.181 344 D HN 0.575 nan 8.370 nan 0.000 0.435 345 M N -0.093 119.516 119.600 0.015 0.000 2.856 345 M HA -0.265 4.215 4.480 -0.000 0.000 0.189 345 M C 0.882 177.201 176.300 0.031 0.000 0.612 345 M CA 0.859 56.189 55.300 0.051 0.000 0.673 345 M CB -1.760 30.870 32.600 0.050 0.000 2.440 345 M HN 0.794 nan 8.290 nan 0.000 0.437 346 G N -0.190 108.516 108.800 -0.156 0.000 2.160 346 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.251 346 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.251 346 G C -0.011 174.859 174.900 -0.051 0.000 1.008 346 G CA 0.476 45.438 45.100 -0.229 0.000 0.724 346 G HN 0.514 nan 8.290 nan 0.000 0.514 347 T N 0.343 114.900 114.554 0.006 0.000 2.870 347 T HA 0.451 4.801 4.350 -0.000 0.000 0.300 347 T C 1.768 176.556 174.700 0.147 0.000 0.989 347 T CA 0.347 62.478 62.100 0.051 0.000 1.139 347 T CB 1.210 70.080 68.868 0.003 0.000 0.920 347 T HN 0.246 nan 8.240 nan 0.000 0.537 348 L N 1.940 123.225 121.223 0.104 0.000 2.537 348 L HA 0.433 4.773 4.340 -0.000 0.000 0.224 348 L C 1.305 178.275 176.870 0.166 0.000 1.065 348 L CA -0.051 54.877 54.840 0.146 0.000 0.860 348 L CB 0.261 42.366 42.059 0.077 0.000 1.086 348 L HN 0.774 nan 8.230 nan 0.000 0.482 349 G N -0.456 108.387 108.800 0.071 0.000 2.600 349 G HA2 0.596 4.556 3.960 -0.000 0.000 0.293 349 G HA3 0.596 4.556 3.960 -0.000 0.000 0.293 349 G C -2.364 172.511 174.900 -0.041 0.000 1.408 349 G CA -0.308 44.809 45.100 0.028 0.000 0.782 349 G HN -0.191 nan 8.290 nan 0.000 0.482 350 L N -0.697 120.475 121.223 -0.085 0.000 2.612 350 L HA 0.880 5.220 4.340 -0.000 0.000 0.256 350 L C -0.691 176.070 176.870 -0.183 0.000 0.949 350 L CA 0.141 54.896 54.840 -0.142 0.000 0.867 350 L CB 2.076 43.967 42.059 -0.281 0.000 1.417 350 L HN 1.797 nan 8.230 nan 0.000 0.414 351 A N 1.757 124.448 122.820 -0.215 0.000 2.605 351 A HA 0.726 5.046 4.320 -0.000 0.000 0.294 351 A C -2.175 175.245 177.584 -0.273 0.000 1.062 351 A CA -0.489 51.409 52.037 -0.231 0.000 0.682 351 A CB 0.870 19.924 19.000 0.091 0.000 1.278 351 A HN 0.461 nan 8.150 nan 0.000 0.410 352 Y N 0.215 120.523 120.300 0.013 0.000 2.335 352 Y HA 0.584 5.134 4.550 -0.000 0.000 0.323 352 Y C 1.532 177.456 175.900 0.040 0.000 1.224 352 Y CA 0.710 58.800 58.100 -0.017 0.000 1.241 352 Y CB 1.647 40.086 38.460 -0.035 0.000 1.235 352 Y HN 1.561 nan 8.280 nan 0.000 0.492 353 G N 0.042 108.959 108.800 0.195 0.000 2.624 353 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.190 353 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.190 353 G C 0.802 175.769 174.900 0.112 0.000 1.008 353 G CA -0.110 45.078 45.100 0.148 0.000 0.731 353 G HN 1.187 nan 8.290 nan 0.000 0.478 354 G N 0.399 109.252 108.800 0.087 0.000 3.969 354 G HA2 0.574 4.534 3.960 -0.000 0.000 0.291 354 G HA3 0.574 4.534 3.960 -0.000 0.000 0.291 354 G C 0.174 175.056 174.900 -0.030 0.000 1.016 354 G CA 1.300 46.444 45.100 0.073 0.000 0.819 354 G HN 1.568 nan 8.290 nan 0.000 0.493 355 S N -0.122 115.561 115.700 -0.029 0.000 2.541 355 S HA 0.640 5.110 4.470 -0.000 0.000 0.280 355 S C -2.183 172.431 174.600 0.023 0.000 1.112 355 S CA -1.242 56.937 58.200 -0.034 0.000 0.925 355 S CB 2.983 66.139 63.200 -0.074 0.000 1.067 355 S HN -0.077 nan 8.310 nan 0.000 0.479 356 P HA 0.075 nan 4.420 nan 0.000 0.242 356 P C -0.025 177.274 177.300 -0.003 0.000 1.197 356 P CA 0.300 63.401 63.100 0.003 0.000 0.765 356 P CB -0.138 31.572 31.700 0.016 0.000 0.936 357 R N -2.080 118.420 120.500 -0.001 0.000 2.766 357 R HA 0.715 5.055 4.340 -0.000 0.000 0.270 357 R C -0.907 175.398 176.300 0.007 0.000 1.035 357 R CA -1.034 55.067 56.100 0.002 0.000 0.911 357 R CB 0.406 30.707 30.300 0.001 0.000 1.243 357 R HN -0.203 nan 8.270 nan 0.000 0.460 358 A N 1.023 123.854 122.820 0.018 0.000 2.507 358 A HA 0.152 4.472 4.320 -0.000 0.000 0.235 358 A C -0.184 177.404 177.584 0.006 0.000 1.070 358 A CA 0.497 52.552 52.037 0.030 0.000 0.768 358 A CB -0.681 18.340 19.000 0.035 0.000 1.011 358 A HN 0.911 nan 8.150 nan 0.000 0.502 359 N N -0.154 118.552 118.700 0.010 0.000 2.714 359 N HA -0.162 4.578 4.740 -0.000 0.000 0.252 359 N C 0.143 175.625 175.510 -0.047 0.000 1.014 359 N CA 1.095 54.134 53.050 -0.019 0.000 0.735 359 N CB -1.104 37.359 38.487 -0.040 0.000 0.924 359 N HN 0.729 nan 8.380 nan 0.000 0.540 360 S N -0.923 114.755 115.700 -0.036 0.000 2.448 360 S HA 0.334 4.804 4.470 -0.000 0.000 0.271 360 S C 0.105 174.641 174.600 -0.106 0.000 1.145 360 S CA -0.590 57.550 58.200 -0.101 0.000 1.022 360 S CB 0.362 63.540 63.200 -0.037 0.000 1.202 360 S HN 0.416 nan 8.310 nan 0.000 0.479 361 H N 0.235 119.302 119.070 -0.006 0.000 2.928 361 H HA 0.465 5.021 4.556 0.000 0.000 0.338 361 H C 1.025 176.308 175.328 -0.075 0.000 1.047 361 H CA 1.446 57.470 56.048 -0.040 0.000 1.435 361 H CB -0.101 29.536 29.762 -0.208 0.000 1.428 361 H HN 0.974 nan 8.280 nan 0.000 0.590 362 G N 0.949 109.814 108.800 0.109 0.000 2.584 362 G HA2 0.249 4.209 3.960 -0.000 0.000 0.229 362 G HA3 0.249 4.209 3.960 -0.000 0.000 0.229 362 G C 0.321 175.304 174.900 0.139 0.000 1.320 362 G CA -0.368 44.789 45.100 0.096 0.000 0.891 362 G HN 1.560 nan 8.290 nan 0.000 0.573 363 G N -2.701 106.201 108.800 0.170 0.000 2.587 363 G HA2 0.376 4.336 3.960 -0.000 0.000 0.212 363 G HA3 0.376 4.336 3.960 -0.000 0.000 0.212 363 G C 0.853 175.809 174.900 0.093 0.000 1.327 363 G CA 1.495 46.677 45.100 0.136 0.000 0.898 363 G HN 2.593 nan 8.290 nan 0.000 0.551 364 V N -2.356 117.564 119.914 0.011 0.000 2.814 364 V HA 0.370 4.490 4.120 -0.000 0.000 0.307 364 V C 1.299 177.415 176.094 0.037 0.000 1.089 364 V CA 0.103 62.397 62.300 -0.011 0.000 1.212 364 V CB -0.434 31.325 31.823 -0.107 0.000 0.912 364 V HN 2.536 nan 8.190 nan 0.000 0.497 365 c N 2.886 121.523 118.600 0.061 0.000 0.177 365 c HA -0.043 4.527 4.570 -0.000 0.000 0.020 365 c C -2.058 172.081 174.090 0.082 0.000 0.172 365 c CA -0.604 55.761 56.329 0.060 0.000 0.519 365 c CB -1.750 40.783 42.510 0.039 0.000 3.210 365 c HN 1.086 nan 8.230 nan 0.000 1.117 366 P HA 0.365 nan 4.420 nan 0.000 0.267 366 P C -0.554 176.878 177.300 0.221 0.000 1.209 366 P CA 0.468 63.636 63.100 0.112 0.000 0.763 366 P CB 0.459 32.088 31.700 -0.118 0.000 0.816 367 K N 2.765 123.389 120.400 0.372 0.000 2.601 367 K HA 0.577 4.897 4.320 -0.000 0.000 0.249 367 K C -0.956 175.644 176.600 0.001 0.000 0.966 367 K CA -0.758 55.614 56.287 0.142 0.000 0.827 367 K CB 1.487 34.011 32.500 0.040 0.000 1.178 367 K HN 0.436 nan 8.250 nan 0.000 0.437 368 A N 3.705 126.428 122.820 -0.161 0.000 2.477 368 A HA 0.283 4.603 4.320 -0.000 0.000 0.246 368 A C -1.286 175.993 177.584 -0.508 0.000 1.078 368 A CA 0.412 52.151 52.037 -0.497 0.000 0.770 368 A CB -0.153 18.670 19.000 -0.295 0.000 1.011 368 A HN 0.638 nan 8.150 nan 0.000 0.494 369 Y N 0.908 121.012 120.300 -0.327 0.000 2.327 369 Y HA 0.302 4.852 4.550 0.000 0.000 0.325 369 Y C -0.434 175.378 175.900 -0.146 0.000 0.999 369 Y CA -0.438 57.551 58.100 -0.185 0.000 1.195 369 Y CB 1.255 39.588 38.460 -0.211 0.000 1.132 369 Y HN 0.700 nan 8.280 nan 0.000 0.455 370 Y N 2.771 123.041 120.300 -0.050 0.000 2.544 370 Y HA 0.213 4.763 4.550 0.000 0.000 0.330 370 Y C 0.422 176.310 175.900 -0.020 0.000 1.136 370 Y CA 0.211 58.283 58.100 -0.047 0.000 1.417 370 Y CB 0.837 39.269 38.460 -0.047 0.000 1.229 370 Y HN 0.497 nan 8.280 nan 0.000 0.532 371 S N 8.392 123.675 115.700 -0.694 0.000 2.461 371 S HA 0.353 4.823 4.470 -0.000 0.000 0.322 371 S C -1.843 172.327 174.600 -0.717 0.000 1.063 371 S CA -1.692 56.212 58.200 -0.493 0.000 1.120 371 S CB 0.900 63.949 63.200 -0.252 0.000 0.968 371 S HN 0.617 nan 8.310 nan 0.000 0.467 372 P HA -0.117 nan 4.420 nan 0.000 0.216 372 P C 1.430 178.645 177.300 -0.141 0.000 1.150 372 P CA 0.749 63.750 63.100 -0.166 0.000 0.837 372 P CB 0.158 31.860 31.700 0.002 0.000 0.786 373 V N -0.309 119.510 119.914 -0.158 0.000 2.323 373 V HA -0.111 4.009 4.120 -0.000 0.000 0.244 373 V C 2.475 178.469 176.094 -0.167 0.000 1.041 373 V CA 2.473 64.687 62.300 -0.142 0.000 1.025 373 V CB -1.784 29.941 31.823 -0.163 0.000 0.656 373 V HN 0.156 nan 8.190 nan 0.000 0.451 374 G N -1.052 107.626 108.800 -0.202 0.000 2.679 374 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.212 374 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.212 374 G C 0.899 175.847 174.900 0.081 0.000 1.137 374 G CA 0.412 45.484 45.100 -0.047 0.000 0.787 374 G HN 0.581 nan 8.290 nan 0.000 0.534 375 K N -1.054 119.288 120.400 -0.095 0.000 3.016 375 K HA -0.262 4.058 4.320 -0.000 0.000 0.262 375 K C 0.306 176.947 176.600 0.067 0.000 1.043 375 K CA 1.445 57.733 56.287 0.001 0.000 0.761 375 K CB -1.313 31.242 32.500 0.093 0.000 1.230 375 K HN 0.765 nan 8.250 nan 0.000 0.485 376 K N -1.751 118.579 120.400 -0.116 0.000 2.617 376 K HA 0.363 4.683 4.320 -0.000 0.000 0.293 376 K C -1.346 175.204 176.600 -0.084 0.000 1.034 376 K CA -1.196 55.114 56.287 0.039 0.000 0.884 376 K CB 0.948 33.475 32.500 0.045 0.000 1.541 376 K HN -0.154 nan 8.250 nan 0.000 0.409 377 N N 0.755 119.474 118.700 0.031 0.000 2.529 377 N HA 0.353 5.093 4.740 -0.000 0.000 0.278 377 N C -0.445 174.944 175.510 -0.202 0.000 1.146 377 N CA -0.216 52.787 53.050 -0.079 0.000 0.980 377 N CB 0.587 39.019 38.487 -0.092 0.000 1.124 377 N HN 0.573 nan 8.380 nan 0.000 0.458 378 I N -1.141 119.251 120.570 -0.297 0.000 3.206 378 I HA 0.602 4.772 4.170 -0.000 0.000 0.313 378 I C -1.341 174.477 176.117 -0.498 0.000 1.103 378 I CA -0.888 60.263 61.300 -0.248 0.000 0.985 378 I CB 1.099 39.054 38.000 -0.076 0.000 1.240 378 I HN 0.227 nan 8.210 nan 0.000 0.464 379 Y N 1.745 122.044 120.300 -0.001 0.000 2.462 379 Y HA 0.620 5.170 4.550 -0.000 0.000 0.346 379 Y C 0.168 176.064 175.900 -0.008 0.000 0.976 379 Y CA -0.824 57.308 58.100 0.053 0.000 1.044 379 Y CB 2.040 40.513 38.460 0.021 0.000 1.230 379 Y HN 0.430 nan 8.280 nan 0.000 0.455 380 L N 2.756 124.036 121.223 0.096 0.000 2.728 380 L HA 0.148 4.488 4.340 -0.000 0.000 0.235 380 L C 0.382 177.373 176.870 0.203 0.000 1.197 380 L CA -0.085 54.715 54.840 -0.067 0.000 0.992 380 L CB -0.330 41.413 42.059 -0.527 0.000 1.263 380 L HN 0.614 nan 8.230 nan 0.000 0.484 381 N N 0.232 119.065 118.700 0.222 0.000 3.250 381 N HA 0.047 4.787 4.740 -0.000 0.000 0.307 381 N C -0.247 175.377 175.510 0.189 0.000 1.355 381 N CA -0.095 53.070 53.050 0.192 0.000 1.192 381 N CB 0.167 38.739 38.487 0.143 0.000 1.478 381 N HN 0.214 nan 8.380 nan 0.000 0.543 382 S N -1.907 113.945 115.700 0.254 0.000 2.685 382 S HA 0.964 5.434 4.470 -0.000 0.000 0.282 382 S C -0.219 174.440 174.600 0.099 0.000 1.159 382 S CA -0.551 57.777 58.200 0.213 0.000 0.833 382 S CB 2.078 65.413 63.200 0.225 0.000 1.151 382 S HN 0.548 nan 8.310 nan 0.000 0.485 383 G N -0.458 108.335 108.800 -0.012 0.000 2.523 383 G HA2 0.603 4.563 3.960 -0.000 0.000 0.291 383 G HA3 0.603 4.563 3.960 -0.000 0.000 0.291 383 G C -1.981 172.479 174.900 -0.733 0.000 1.450 383 G CA -0.316 44.648 45.100 -0.227 0.000 0.790 383 G HN 1.591 nan 8.290 nan 0.000 0.496 384 L N -2.554 118.230 121.223 -0.731 0.000 2.415 384 L HA 0.996 5.336 4.340 -0.000 0.000 0.256 384 L C -0.533 176.054 176.870 -0.471 0.000 1.010 384 L CA -0.802 53.489 54.840 -0.914 0.000 0.826 384 L CB 1.883 43.568 42.059 -0.623 0.000 1.405 384 L HN 0.516 nan 8.230 nan 0.000 0.410 385 T N 0.762 115.074 114.554 -0.403 0.000 2.886 385 T HA 0.659 5.009 4.350 -0.000 0.000 0.292 385 T C -0.996 173.738 174.700 0.057 0.000 1.012 385 T CA -0.539 61.528 62.100 -0.056 0.000 0.982 385 T CB 1.617 70.487 68.868 0.003 0.000 1.018 385 T HN 0.835 nan 8.240 nan 0.000 0.451 386 S N 1.115 116.917 115.700 0.171 0.000 2.473 386 S HA 0.513 4.983 4.470 -0.000 0.000 0.307 386 S C 0.897 175.594 174.600 0.162 0.000 1.094 386 S CA -0.583 57.702 58.200 0.142 0.000 1.070 386 S CB 0.920 64.112 63.200 -0.012 0.000 1.019 386 S HN 0.827 nan 8.310 nan 0.000 0.480 387 T N 1.112 115.810 114.554 0.240 0.000 3.186 387 T HA 0.347 4.697 4.350 -0.000 0.000 0.257 387 T C 0.151 174.889 174.700 0.063 0.000 1.029 387 T CA -0.306 61.946 62.100 0.253 0.000 0.916 387 T CB -0.345 68.777 68.868 0.424 0.000 1.041 387 T HN 0.503 nan 8.240 nan 0.000 0.562 388 K N 1.143 121.382 120.400 -0.269 0.000 2.345 388 K HA 0.574 4.894 4.320 -0.000 0.000 0.255 388 K C -1.677 174.722 176.600 -0.334 0.000 0.934 388 K CA -0.743 55.216 56.287 -0.546 0.000 0.801 388 K CB 1.076 32.765 32.500 -1.352 0.000 1.137 388 K HN 0.104 nan 8.250 nan 0.000 0.424 389 N N 2.646 121.219 118.700 -0.212 0.000 2.406 389 N HA 0.220 4.960 4.740 -0.000 0.000 0.283 389 N C -1.745 173.720 175.510 -0.075 0.000 1.074 389 N CA -0.260 52.669 53.050 -0.203 0.000 0.916 389 N CB 0.533 38.963 38.487 -0.095 0.000 1.639 389 N HN 0.605 nan 8.380 nan 0.000 0.485 390 Y N 1.847 122.111 120.300 -0.060 0.000 3.168 390 Y HA -0.178 4.372 4.550 -0.000 0.000 0.207 390 Y C 1.517 177.387 175.900 -0.049 0.000 1.280 390 Y CA 1.570 59.645 58.100 -0.041 0.000 1.235 390 Y CB -1.656 36.792 38.460 -0.020 0.000 1.370 390 Y HN 0.949 nan 8.280 nan 0.000 0.537 391 G N -0.792 108.012 108.800 0.007 0.000 2.189 391 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.267 391 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.267 391 G C 0.275 175.174 174.900 -0.003 0.000 0.975 391 G CA 0.693 45.786 45.100 -0.012 0.000 0.644 391 G HN 0.518 nan 8.290 nan 0.000 0.537 392 K N -0.305 120.100 120.400 0.008 0.000 2.477 392 K HA 0.540 4.860 4.320 -0.000 0.000 0.255 392 K C -0.289 176.343 176.600 0.053 0.000 0.952 392 K CA -0.671 55.642 56.287 0.043 0.000 0.826 392 K CB 1.584 34.118 32.500 0.057 0.000 1.331 392 K HN 0.032 nan 8.250 nan 0.000 0.437 393 T N 2.762 117.395 114.554 0.132 0.000 2.888 393 T HA 0.156 4.506 4.350 -0.000 0.000 0.301 393 T C 0.679 175.457 174.700 0.130 0.000 1.001 393 T CA -0.328 61.892 62.100 0.199 0.000 1.147 393 T CB -0.171 68.823 68.868 0.211 0.000 0.931 393 T HN 0.431 nan 8.240 nan 0.000 0.541 394 I N 1.093 121.742 120.570 0.133 0.000 2.945 394 I HA 0.416 4.586 4.170 -0.000 0.000 0.292 394 I C 0.151 176.349 176.117 0.135 0.000 1.093 394 I CA -1.014 60.357 61.300 0.119 0.000 1.336 394 I CB 0.353 38.424 38.000 0.119 0.000 1.435 394 I HN 0.434 nan 8.210 nan 0.000 0.593 395 L N 3.216 124.504 121.223 0.107 0.000 2.461 395 L HA 0.067 4.407 4.340 -0.000 0.000 0.272 395 L C 1.653 178.598 176.870 0.125 0.000 1.197 395 L CA -0.030 54.869 54.840 0.098 0.000 0.836 395 L CB 0.606 42.703 42.059 0.062 0.000 1.105 395 L HN 0.774 nan 8.230 nan 0.000 0.477 396 T N 0.464 115.091 114.554 0.120 0.000 2.803 396 T HA -0.179 4.171 4.350 -0.000 0.000 0.269 396 T C 1.695 176.440 174.700 0.075 0.000 1.052 396 T CA 1.793 63.963 62.100 0.116 0.000 1.136 396 T CB -0.143 68.746 68.868 0.036 0.000 0.864 396 T HN 0.666 nan 8.240 nan 0.000 0.467 397 K N 1.451 121.882 120.400 0.052 0.000 2.217 397 K HA -0.021 4.299 4.320 -0.000 0.000 0.202 397 K C 1.860 178.492 176.600 0.053 0.000 1.051 397 K CA 1.271 57.580 56.287 0.035 0.000 0.952 397 K CB -0.109 32.400 32.500 0.014 0.000 0.736 397 K HN 0.334 nan 8.250 nan 0.000 0.453 398 E N 1.045 121.289 120.200 0.072 0.000 2.107 398 E HA -0.079 4.271 4.350 -0.000 0.000 0.191 398 E C 2.185 178.853 176.600 0.114 0.000 0.982 398 E CA 0.839 57.287 56.400 0.079 0.000 0.809 398 E CB -0.105 29.643 29.700 0.081 0.000 0.756 398 E HN 0.487 nan 8.360 nan 0.000 0.459 399 A N 1.918 124.834 122.820 0.160 0.000 1.902 399 A HA -0.238 4.082 4.320 -0.000 0.000 0.217 399 A C 1.642 179.348 177.584 0.204 0.000 1.181 399 A CA 1.851 54.026 52.037 0.230 0.000 0.623 399 A CB -0.447 18.758 19.000 0.341 0.000 0.818 399 A HN 0.078 nan 8.150 nan 0.000 0.443 400 D N 0.182 120.669 120.400 0.145 0.000 2.123 400 D HA -0.152 4.488 4.640 -0.000 0.000 0.196 400 D C 1.906 178.272 176.300 0.111 0.000 0.992 400 D CA 1.241 55.309 54.000 0.114 0.000 0.833 400 D CB -0.401 40.436 40.800 0.061 0.000 0.954 400 D HN 0.478 nan 8.370 nan 0.000 0.455 401 L N 0.087 121.363 121.223 0.088 0.000 2.046 401 L HA -0.144 4.196 4.340 -0.000 0.000 0.208 401 L C 2.543 179.480 176.870 0.111 0.000 1.077 401 L CA 0.602 55.485 54.840 0.071 0.000 0.747 401 L CB -0.492 41.593 42.059 0.044 0.000 0.896 401 L HN -0.039 nan 8.230 nan 0.000 0.432 402 V N -0.452 119.533 119.914 0.119 0.000 2.255 402 V HA -0.305 3.815 4.120 -0.000 0.000 0.247 402 V C 2.569 178.780 176.094 0.194 0.000 1.051 402 V CA 2.485 64.865 62.300 0.133 0.000 1.018 402 V CB -0.835 31.067 31.823 0.133 0.000 0.641 402 V HN 0.478 nan 8.190 nan 0.000 0.445 403 T N -0.579 114.083 114.554 0.180 0.000 2.788 403 T HA -0.179 4.171 4.350 -0.000 0.000 0.268 403 T C 1.937 176.722 174.700 0.142 0.000 1.044 403 T CA 1.971 64.142 62.100 0.117 0.000 1.139 403 T CB -0.369 68.575 68.868 0.126 0.000 0.867 403 T HN 0.570 nan 8.240 nan 0.000 0.454 404 T N 0.536 115.204 114.554 0.191 0.000 2.746 404 T HA -0.134 4.216 4.350 -0.000 0.000 0.267 404 T C 1.738 176.608 174.700 0.284 0.000 1.039 404 T CA 1.650 63.911 62.100 0.269 0.000 1.142 404 T CB -0.406 68.540 68.868 0.130 0.000 0.866 404 T HN 0.613 nan 8.240 nan 0.000 0.444 405 H N 1.243 120.376 119.070 0.106 0.000 2.293 405 H HA -0.070 4.486 4.556 0.000 0.000 0.300 405 H C 2.304 177.718 175.328 0.144 0.000 1.082 405 H CA 1.669 57.769 56.048 0.088 0.000 1.308 405 H CB 0.097 29.904 29.762 0.075 0.000 1.375 405 H HN 0.138 nan 8.280 nan 0.000 0.495 406 E N 0.693 121.125 120.200 0.387 0.000 2.077 406 E HA -0.144 4.206 4.350 -0.000 0.000 0.193 406 E C 2.543 179.333 176.600 0.317 0.000 0.989 406 E CA 0.916 57.546 56.400 0.384 0.000 0.800 406 E CB -0.374 29.546 29.700 0.367 0.000 0.746 406 E HN 0.567 nan 8.360 nan 0.000 0.452 407 L N 0.346 121.732 121.223 0.271 0.000 2.275 407 L HA -0.063 4.277 4.340 -0.000 0.000 0.215 407 L C 2.379 179.509 176.870 0.433 0.000 1.119 407 L CA 0.972 55.990 54.840 0.297 0.000 0.790 407 L CB -0.670 41.454 42.059 0.108 0.000 0.919 407 L HN 0.178 nan 8.230 nan 0.000 0.443 408 G N -1.102 107.935 108.800 0.396 0.000 2.402 408 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.216 408 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.216 408 G C 1.380 176.413 174.900 0.223 0.000 1.162 408 G CA 0.356 45.675 45.100 0.365 0.000 0.777 408 G HN 0.340 nan 8.290 nan 0.000 0.539 409 H N 0.664 119.850 119.070 0.195 0.000 2.353 409 H HA -0.030 4.526 4.556 -0.000 0.000 0.300 409 H C 2.590 178.026 175.328 0.180 0.000 1.090 409 H CA 1.336 57.462 56.048 0.130 0.000 1.327 409 H CB -0.463 29.345 29.762 0.076 0.000 1.383 409 H HN 0.431 nan 8.280 nan 0.000 0.508 410 N N 0.036 118.958 118.700 0.370 0.000 2.104 410 N HA -0.160 4.580 4.740 -0.000 0.000 0.190 410 N C 1.069 176.741 175.510 0.269 0.000 1.024 410 N CA 0.723 53.956 53.050 0.306 0.000 0.853 410 N CB -0.170 38.515 38.487 0.330 0.000 1.008 410 N HN 0.093 nan 8.380 nan 0.000 0.424 411 F N -0.103 119.918 119.950 0.119 0.000 2.802 411 F HA 0.134 4.661 4.527 -0.000 0.000 0.300 411 F C 1.854 177.639 175.800 -0.025 0.000 1.168 411 F CA 0.608 58.634 58.000 0.043 0.000 1.433 411 F CB -0.043 38.969 39.000 0.020 0.000 1.115 411 F HN 0.127 nan 8.300 nan 0.000 0.582 412 G N -0.589 108.312 108.800 0.168 0.000 2.195 412 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.224 412 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.224 412 G C 0.468 175.430 174.900 0.102 0.000 0.990 412 G CA -0.239 44.915 45.100 0.090 0.000 0.639 412 G HN 0.596 nan 8.290 nan 0.000 0.514 413 A N 0.679 123.573 122.820 0.125 0.000 2.425 413 A HA 0.620 4.940 4.320 -0.000 0.000 0.249 413 A C 0.614 178.290 177.584 0.154 0.000 1.084 413 A CA 0.794 52.894 52.037 0.106 0.000 0.781 413 A CB 0.239 19.295 19.000 0.092 0.000 1.019 413 A HN 1.039 nan 8.150 nan 0.000 0.490 414 E N 1.755 122.036 120.200 0.136 0.000 2.285 414 E HA 0.417 4.767 4.350 -0.000 0.000 0.254 414 E C -0.767 175.945 176.600 0.187 0.000 1.011 414 E CA -0.800 55.691 56.400 0.152 0.000 0.873 414 E CB 0.455 30.208 29.700 0.087 0.000 1.229 414 E HN 0.783 nan 8.360 nan 0.000 0.422 415 H N 0.083 119.258 119.070 0.175 0.000 2.790 415 H HA 0.048 4.604 4.556 -0.000 0.000 0.358 415 H C -0.343 175.046 175.328 0.101 0.000 1.103 415 H CA -0.579 55.545 56.048 0.128 0.000 1.426 415 H CB 0.640 30.481 29.762 0.131 0.000 1.424 415 H HN 0.396 nan 8.280 nan 0.000 0.599 416 D N 2.913 123.458 120.400 0.242 0.000 2.360 416 D HA 0.083 4.723 4.640 -0.000 0.000 0.242 416 D C -2.104 174.283 176.300 0.146 0.000 1.184 416 D CA -1.275 52.852 54.000 0.212 0.000 0.930 416 D CB 0.498 41.481 40.800 0.306 0.000 1.161 416 D HN 0.343 nan 8.370 nan 0.000 0.447 417 P HA 0.067 nan 4.420 nan 0.000 0.271 417 P C -0.277 177.096 177.300 0.122 0.000 1.218 417 P CA -0.285 62.881 63.100 0.111 0.000 0.780 417 P CB 0.544 32.315 31.700 0.117 0.000 0.901 418 D N 1.054 121.482 120.400 0.048 0.000 2.354 418 D HA 0.374 5.014 4.640 -0.000 0.000 0.247 418 D C 0.860 177.275 176.300 0.191 0.000 1.138 418 D CA -0.030 54.012 54.000 0.071 0.000 0.958 418 D CB 0.712 41.492 40.800 -0.033 0.000 1.144 418 D HN 0.563 nan 8.370 nan 0.000 0.458 419 G N -0.107 108.855 108.800 0.270 0.000 2.527 419 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.262 419 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.262 419 G C -0.852 174.117 174.900 0.114 0.000 1.153 419 G CA 0.247 45.441 45.100 0.156 0.000 0.954 419 G HN 0.802 nan 8.290 nan 0.000 0.552 420 L N 1.000 122.267 121.223 0.073 0.000 2.356 420 L HA 0.914 5.254 4.340 -0.000 0.000 0.277 420 L C 0.254 177.159 176.870 0.058 0.000 0.996 420 L CA 0.845 55.711 54.840 0.043 0.000 0.822 420 L CB 1.246 43.314 42.059 0.015 0.000 1.256 420 L HN 2.278 nan 8.230 nan 0.000 0.413 421 A N 3.438 126.297 122.820 0.065 0.000 2.540 421 A HA 0.353 4.673 4.320 -0.000 0.000 0.291 421 A C 0.420 178.056 177.584 0.085 0.000 1.083 421 A CA 0.097 52.179 52.037 0.075 0.000 0.650 421 A CB 0.593 19.650 19.000 0.095 0.000 1.292 421 A HN 0.797 nan 8.150 nan 0.000 0.435 422 E N -0.463 119.787 120.200 0.085 0.000 2.097 422 E HA -0.225 4.125 4.350 -0.000 0.000 0.196 422 E C 0.902 177.601 176.600 0.165 0.000 1.000 422 E CA 2.219 58.678 56.400 0.098 0.000 0.804 422 E CB -0.195 29.550 29.700 0.075 0.000 0.740 422 E HN 0.609 nan 8.360 nan 0.000 0.454 423 c N 0.308 119.014 118.600 0.177 0.000 2.559 423 c HA 0.559 5.129 4.570 -0.000 0.000 0.300 423 c C 0.614 174.908 174.090 0.341 0.000 1.288 423 c CA 0.132 56.620 56.329 0.265 0.000 1.699 423 c CB -0.794 41.829 42.510 0.188 0.000 1.819 423 c HN 0.420 nan 8.230 nan 0.000 0.600 424 A N 0.771 123.719 122.820 0.214 0.000 3.399 424 A HA 0.500 4.820 4.320 -0.000 0.000 0.262 424 A C -2.962 174.605 177.584 -0.029 0.000 1.145 424 A CA -0.556 51.544 52.037 0.104 0.000 0.916 424 A CB 0.101 19.229 19.000 0.214 0.000 1.360 424 A HN 0.194 nan 8.150 nan 0.000 0.628 425 P HA 0.151 nan 4.420 nan 0.000 0.271 425 P C 0.081 177.268 177.300 -0.189 0.000 1.233 425 P CA -0.035 62.989 63.100 -0.127 0.000 0.789 425 P CB 0.625 32.228 31.700 -0.160 0.000 0.951 426 N N -0.509 118.099 118.700 -0.153 0.000 2.364 426 N HA 0.053 4.793 4.740 -0.000 0.000 0.264 426 N C 1.070 176.431 175.510 -0.248 0.000 1.263 426 N CA -0.378 52.564 53.050 -0.180 0.000 0.959 426 N CB -0.222 38.192 38.487 -0.121 0.000 1.204 426 N HN 0.442 nan 8.380 nan 0.000 0.550 427 E N -0.616 119.406 120.200 -0.297 0.000 2.097 427 E HA -0.304 4.046 4.350 -0.000 0.000 0.196 427 E C 0.431 176.884 176.600 -0.244 0.000 1.000 427 E CA 1.792 57.944 56.400 -0.412 0.000 0.804 427 E CB -0.206 29.271 29.700 -0.372 0.000 0.740 427 E HN 0.615 nan 8.360 nan 0.000 0.454 428 D N -0.178 120.129 120.400 -0.155 0.000 2.190 428 D HA -0.177 4.463 4.640 -0.000 0.000 0.200 428 D C 1.651 177.898 176.300 -0.088 0.000 0.992 428 D CA 1.086 55.028 54.000 -0.096 0.000 0.854 428 D CB -0.068 40.690 40.800 -0.070 0.000 0.936 428 D HN 0.117 nan 8.370 nan 0.000 0.462 429 Q N -1.459 118.274 119.800 -0.112 0.000 2.360 429 Q HA 0.280 4.620 4.340 -0.000 0.000 0.202 429 Q C 1.025 176.953 176.000 -0.121 0.000 0.915 429 Q CA 0.651 56.398 55.803 -0.093 0.000 0.943 429 Q CB 0.770 29.457 28.738 -0.084 0.000 1.064 429 Q HN 0.275 nan 8.270 nan 0.000 0.511 430 G N -2.455 106.250 108.800 -0.158 0.000 2.205 430 G HA2 0.065 4.025 3.960 -0.000 0.000 0.180 430 G HA3 0.065 4.025 3.960 -0.000 0.000 0.180 430 G C 0.486 175.251 174.900 -0.226 0.000 1.004 430 G CA -0.254 44.756 45.100 -0.150 0.000 0.670 430 G HN 0.877 nan 8.290 nan 0.000 0.496 431 G N -0.248 108.338 108.800 -0.356 0.000 2.660 431 G HA2 0.229 4.189 3.960 -0.000 0.000 0.247 431 G HA3 0.229 4.189 3.960 -0.000 0.000 0.247 431 G C -0.232 174.388 174.900 -0.466 0.000 1.328 431 G CA 0.004 44.852 45.100 -0.420 0.000 0.884 431 G HN 0.819 nan 8.290 nan 0.000 0.531 432 K N -0.536 119.593 120.400 -0.452 0.000 2.168 432 K HA 0.540 4.860 4.320 -0.000 0.000 0.258 432 K C 0.014 176.383 176.600 -0.386 0.000 1.010 432 K CA -0.248 55.737 56.287 -0.503 0.000 0.929 432 K CB 0.265 32.301 32.500 -0.774 0.000 0.998 432 K HN 0.434 nan 8.250 nan 0.000 0.479 433 Y N -0.530 119.751 120.300 -0.032 0.000 2.340 433 Y HA 0.025 4.575 4.550 -0.000 0.000 0.327 433 Y C 1.817 177.721 175.900 0.006 0.000 1.321 433 Y CA -0.336 57.754 58.100 -0.016 0.000 1.433 433 Y CB 0.333 38.806 38.460 0.022 0.000 1.373 433 Y HN 0.301 nan 8.280 nan 0.000 0.538 434 V N 1.344 121.314 119.914 0.093 0.000 2.568 434 V HA -0.237 3.883 4.120 -0.000 0.000 0.253 434 V C 1.388 177.585 176.094 0.172 0.000 1.072 434 V CA 1.774 64.070 62.300 -0.006 0.000 1.084 434 V CB -0.343 31.272 31.823 -0.345 0.000 0.676 434 V HN 0.670 nan 8.190 nan 0.000 0.469 435 M N -0.708 118.991 119.600 0.166 0.000 2.530 435 M HA 0.181 4.661 4.480 -0.000 0.000 0.231 435 M C 0.179 176.639 176.300 0.267 0.000 1.180 435 M CA -0.619 54.783 55.300 0.169 0.000 0.985 435 M CB -1.273 31.396 32.600 0.115 0.000 1.623 435 M HN 0.385 nan 8.290 nan 0.000 0.475 436 Y N 3.978 124.363 120.300 0.142 0.000 2.610 436 Y HA 0.080 4.630 4.550 -0.000 0.000 0.332 436 Y C -1.141 174.719 175.900 -0.067 0.000 1.201 436 Y CA -1.276 56.857 58.100 0.055 0.000 1.465 436 Y CB 0.603 39.080 38.460 0.029 0.000 1.283 436 Y HN 0.137 nan 8.280 nan 0.000 0.563 437 P HA -0.119 nan 4.420 nan 0.000 0.223 437 P C -0.278 176.786 177.300 -0.393 0.000 1.144 437 P CA 1.605 64.279 63.100 -0.710 0.000 0.783 437 P CB 0.574 31.988 31.700 -0.478 0.000 0.771 438 I N -0.868 119.543 120.570 -0.264 0.000 2.689 438 I HA 0.429 4.599 4.170 -0.000 0.000 0.299 438 I C -0.100 176.107 176.117 0.150 0.000 1.059 438 I CA -1.563 59.730 61.300 -0.011 0.000 1.055 438 I CB 2.367 40.406 38.000 0.066 0.000 1.243 438 I HN -0.271 nan 8.210 nan 0.000 0.425 439 A N 4.769 127.634 122.820 0.074 0.000 2.650 439 A HA 0.385 4.705 4.320 -0.000 0.000 0.320 439 A C 1.007 178.642 177.584 0.086 0.000 1.466 439 A CA -0.472 51.607 52.037 0.070 0.000 1.099 439 A CB -0.033 18.985 19.000 0.029 0.000 1.136 439 A HN 0.734 nan 8.150 nan 0.000 0.532 440 V N 0.864 120.835 119.914 0.095 0.000 2.515 440 V HA -0.010 4.110 4.120 -0.000 0.000 0.250 440 V C 1.195 177.311 176.094 0.037 0.000 1.058 440 V CA 2.455 64.791 62.300 0.060 0.000 1.064 440 V CB -0.117 31.713 31.823 0.012 0.000 0.675 440 V HN 1.034 nan 8.190 nan 0.000 0.461 441 S N -1.509 114.206 115.700 0.025 0.000 6.814 441 S HA 0.319 4.789 4.470 -0.000 0.000 0.074 441 S C 1.108 175.702 174.600 -0.010 0.000 1.323 441 S CA 0.850 59.051 58.200 0.002 0.000 1.268 441 S CB -0.252 62.931 63.200 -0.029 0.000 1.647 441 S HN 2.196 nan 8.310 nan 0.000 0.540 442 G N 2.384 111.165 108.800 -0.031 0.000 2.455 442 G HA2 -0.013 3.947 3.960 -0.000 0.000 0.169 442 G HA3 -0.013 3.947 3.960 -0.000 0.000 0.169 442 G C -0.168 174.683 174.900 -0.082 0.000 1.074 442 G CA 0.834 45.913 45.100 -0.035 0.000 0.796 442 G HN 0.839 nan 8.290 nan 0.000 0.489 443 D N -1.456 118.849 120.400 -0.159 0.000 2.448 443 D HA 0.099 4.739 4.640 -0.000 0.000 0.256 443 D C 0.418 176.452 176.300 -0.443 0.000 1.108 443 D CA 0.448 54.265 54.000 -0.305 0.000 0.848 443 D CB 0.034 40.591 40.800 -0.405 0.000 1.281 443 D HN 0.466 nan 8.370 nan 0.000 0.509 444 H N 1.100 120.125 119.070 -0.075 0.000 2.479 444 H HA 0.212 4.768 4.556 -0.000 0.000 0.335 444 H C 0.927 176.199 175.328 -0.092 0.000 1.142 444 H CA -0.258 55.736 56.048 -0.091 0.000 1.234 444 H CB 2.510 32.197 29.762 -0.126 0.000 1.503 444 H HN 0.080 nan 8.280 nan 0.000 0.510 445 E N 2.113 122.338 120.200 0.041 0.000 2.108 445 E HA -0.281 4.069 4.350 -0.000 0.000 0.203 445 E C 0.807 177.395 176.600 -0.021 0.000 1.022 445 E CA 1.656 58.055 56.400 -0.002 0.000 0.823 445 E CB 0.182 29.882 29.700 -0.001 0.000 0.744 445 E HN 0.483 nan 8.360 nan 0.000 0.456 446 N N 0.555 119.211 118.700 -0.075 0.000 2.453 446 N HA -0.094 4.646 4.740 -0.000 0.000 0.183 446 N C 1.124 176.594 175.510 -0.066 0.000 1.041 446 N CA 0.887 53.856 53.050 -0.134 0.000 0.900 446 N CB -0.470 37.670 38.487 -0.578 0.000 0.961 446 N HN 0.360 nan 8.380 nan 0.000 0.443 447 N N 0.876 119.539 118.700 -0.062 0.000 2.192 447 N HA -0.134 4.606 4.740 -0.000 0.000 0.188 447 N C 0.824 176.310 175.510 -0.040 0.000 1.013 447 N CA 0.881 53.908 53.050 -0.039 0.000 0.863 447 N CB -0.001 38.470 38.487 -0.028 0.000 0.990 447 N HN 0.313 nan 8.380 nan 0.000 0.430 448 K N -0.131 120.243 120.400 -0.043 0.000 2.404 448 K HA 0.205 4.525 4.320 -0.000 0.000 0.194 448 K C 0.164 176.686 176.600 -0.130 0.000 1.023 448 K CA 0.187 56.427 56.287 -0.078 0.000 1.094 448 K CB 0.426 32.898 32.500 -0.046 0.000 0.841 448 K HN 0.161 nan 8.250 nan 0.000 0.523 449 M N -0.024 119.540 119.600 -0.061 0.000 2.724 449 M HA 0.358 4.838 4.480 -0.000 0.000 0.310 449 M C -0.666 175.556 176.300 -0.129 0.000 1.217 449 M CA -0.965 54.301 55.300 -0.056 0.000 0.894 449 M CB 1.314 33.992 32.600 0.130 0.000 1.719 449 M HN -0.225 nan 8.290 nan 0.000 0.479 450 F N 0.412 120.270 119.950 -0.152 0.000 2.399 450 F HA 0.366 4.893 4.527 0.000 0.000 0.334 450 F C 0.953 176.405 175.800 -0.580 0.000 1.097 450 F CA -0.341 57.525 58.000 -0.225 0.000 1.076 450 F CB 1.412 40.293 39.000 -0.198 0.000 1.162 450 F HN 0.565 nan 8.300 nan 0.000 0.495 451 S N 1.895 117.347 115.700 -0.412 0.000 2.634 451 S HA 0.119 4.589 4.470 -0.000 0.000 0.261 451 S C 0.882 175.306 174.600 -0.293 0.000 1.271 451 S CA -0.708 57.018 58.200 -0.790 0.000 0.985 451 S CB 0.874 63.953 63.200 -0.201 0.000 0.968 451 S HN 0.629 nan 8.310 nan 0.000 0.568 452 Q N -0.098 119.572 119.800 -0.216 0.000 2.119 452 Q HA -0.058 4.282 4.340 -0.000 0.000 0.201 452 Q C 2.481 178.480 176.000 -0.003 0.000 0.972 452 Q CA 1.340 57.095 55.803 -0.079 0.000 0.847 452 Q CB -1.219 27.494 28.738 -0.043 0.000 0.903 452 Q HN 0.831 nan 8.270 nan 0.000 0.433 453 c N 0.238 118.853 118.600 0.024 0.000 2.429 453 c HA -0.063 4.507 4.570 -0.000 0.000 0.277 453 c C 2.955 177.097 174.090 0.086 0.000 1.262 453 c CA 0.892 57.260 56.329 0.065 0.000 1.733 453 c CB -0.925 41.640 42.510 0.092 0.000 2.010 453 c HN 0.461 nan 8.230 nan 0.000 0.483 454 S N 0.439 116.204 115.700 0.109 0.000 2.383 454 S HA -0.138 4.332 4.470 -0.000 0.000 0.227 454 S C 1.859 176.538 174.600 0.130 0.000 1.026 454 S CA 1.172 59.461 58.200 0.148 0.000 0.981 454 S CB -0.207 63.177 63.200 0.307 0.000 0.818 454 S HN 0.649 nan 8.310 nan 0.000 0.472 455 K N 1.145 121.634 120.400 0.148 0.000 2.057 455 K HA -0.140 4.180 4.320 -0.000 0.000 0.207 455 K C 2.437 179.169 176.600 0.221 0.000 1.049 455 K CA 1.172 57.619 56.287 0.266 0.000 0.931 455 K CB -0.174 32.409 32.500 0.139 0.000 0.714 455 K HN 0.381 nan 8.250 nan 0.000 0.440 456 Q N 0.768 120.643 119.800 0.124 0.000 2.050 456 Q HA -0.153 4.187 4.340 -0.000 0.000 0.202 456 Q C 1.960 178.023 176.000 0.105 0.000 0.980 456 Q CA 1.941 57.811 55.803 0.112 0.000 0.840 456 Q CB 0.089 28.867 28.738 0.067 0.000 0.898 456 Q HN 0.157 nan 8.270 nan 0.000 0.424 457 S N 0.733 116.476 115.700 0.072 0.000 2.348 457 S HA -0.132 4.338 4.470 -0.000 0.000 0.221 457 S C 1.911 176.507 174.600 -0.006 0.000 1.033 457 S CA 1.388 59.609 58.200 0.036 0.000 1.010 457 S CB -0.297 62.930 63.200 0.045 0.000 0.891 457 S HN 0.393 nan 8.310 nan 0.000 0.442 458 I N 0.138 120.692 120.570 -0.025 0.000 2.286 458 I HA -0.191 3.979 4.170 -0.000 0.000 0.248 458 I C 2.299 178.276 176.117 -0.233 0.000 1.115 458 I CA 1.279 62.471 61.300 -0.181 0.000 1.392 458 I CB -0.382 37.363 38.000 -0.424 0.000 1.065 458 I HN 0.261 nan 8.210 nan 0.000 0.418 459 Y N 2.228 122.423 120.300 -0.175 0.000 2.207 459 Y HA -0.265 4.285 4.550 -0.000 0.000 0.287 459 Y C 2.388 178.179 175.900 -0.183 0.000 1.156 459 Y CA 1.536 59.546 58.100 -0.150 0.000 1.182 459 Y CB -0.252 38.199 38.460 -0.014 0.000 0.979 459 Y HN 0.028 nan 8.280 nan 0.000 0.521 460 K N -0.924 119.368 120.400 -0.178 0.000 2.002 460 K HA -0.162 4.158 4.320 -0.000 0.000 0.209 460 K C 2.050 178.470 176.600 -0.299 0.000 1.048 460 K CA 2.057 58.200 56.287 -0.239 0.000 0.930 460 K CB -0.536 31.896 32.500 -0.114 0.000 0.714 460 K HN 0.231 nan 8.250 nan 0.000 0.438 461 T N 1.968 116.367 114.554 -0.259 0.000 2.607 461 T HA -0.166 4.184 4.350 -0.000 0.000 0.267 461 T C 1.935 176.386 174.700 -0.416 0.000 1.049 461 T CA 1.517 63.445 62.100 -0.286 0.000 1.162 461 T CB -0.316 68.408 68.868 -0.240 0.000 0.863 461 T HN 0.146 nan 8.240 nan 0.000 0.424 462 I N 1.562 121.835 120.570 -0.495 0.000 2.194 462 I HA -0.228 3.942 4.170 -0.000 0.000 0.246 462 I C 2.679 178.496 176.117 -0.500 0.000 1.093 462 I CA 1.729 62.674 61.300 -0.593 0.000 1.355 462 I CB -0.561 37.055 38.000 -0.640 0.000 1.046 462 I HN 0.535 nan 8.210 nan 0.000 0.413 463 E N 0.651 120.528 120.200 -0.538 0.000 2.478 463 E HA -0.111 4.239 4.350 -0.000 0.000 0.198 463 E C 1.263 177.678 176.600 -0.309 0.000 1.046 463 E CA 1.115 57.242 56.400 -0.456 0.000 0.870 463 E CB -0.035 29.268 29.700 -0.662 0.000 0.818 463 E HN 0.501 nan 8.360 nan 0.000 0.527 464 S N -1.093 114.422 115.700 -0.307 0.000 2.993 464 S HA 0.316 4.786 4.470 -0.000 0.000 0.257 464 S C 0.815 175.275 174.600 -0.233 0.000 0.997 464 S CA -0.764 57.299 58.200 -0.228 0.000 1.191 464 S CB 0.481 63.566 63.200 -0.191 0.000 1.143 464 S HN 0.111 nan 8.310 nan 0.000 0.655 465 K N 0.043 120.243 120.400 -0.334 0.000 2.567 465 K HA 0.443 4.763 4.320 -0.000 0.000 0.218 465 K C 1.847 178.137 176.600 -0.517 0.000 1.440 465 K CA 0.685 56.757 56.287 -0.359 0.000 0.995 465 K CB 0.471 32.746 32.500 -0.375 0.000 1.186 465 K HN 0.260 nan 8.250 nan 0.000 0.593 466 A N 1.278 123.686 122.820 -0.687 0.000 1.898 466 A HA -0.206 4.114 4.320 -0.000 0.000 0.216 466 A C 2.073 179.565 177.584 -0.154 0.000 1.181 466 A CA 1.514 53.120 52.037 -0.718 0.000 0.620 466 A CB -0.328 18.435 19.000 -0.396 0.000 0.819 466 A HN 0.166 nan 8.150 nan 0.000 0.442 467 Q N -0.049 119.682 119.800 -0.116 0.000 2.170 467 Q HA -0.173 4.167 4.340 -0.000 0.000 0.203 467 Q C 1.877 177.861 176.000 -0.026 0.000 0.976 467 Q CA 2.067 57.849 55.803 -0.035 0.000 0.858 467 Q CB -0.264 28.448 28.738 -0.043 0.000 0.907 467 Q HN 0.787 nan 8.270 nan 0.000 0.433 468 E N -1.594 118.570 120.200 -0.061 0.000 2.046 468 E HA -0.129 4.221 4.350 -0.000 0.000 0.190 468 E C 1.162 177.773 176.600 0.018 0.000 0.982 468 E CA 1.499 57.879 56.400 -0.033 0.000 0.800 468 E CB 0.115 29.778 29.700 -0.061 0.000 0.756 468 E HN 0.608 nan 8.360 nan 0.000 0.449 469 c N -1.274 117.372 118.600 0.075 0.000 4.095 469 c HA 0.456 5.026 4.570 -0.000 0.000 0.327 469 c C -0.031 174.220 174.090 0.267 0.000 1.811 469 c CA -0.977 55.435 56.329 0.138 0.000 1.785 469 c CB -0.973 41.602 42.510 0.109 0.000 3.120 469 c HN 0.008 nan 8.230 nan 0.000 0.621 470 F N 3.339 123.275 119.950 -0.024 0.000 2.429 470 F HA 0.568 5.095 4.527 -0.000 0.000 0.348 470 F C 0.810 176.608 175.800 -0.004 0.000 1.109 470 F CA 0.383 58.380 58.000 -0.006 0.000 1.232 470 F CB 0.612 39.633 39.000 0.036 0.000 1.157 470 F HN 0.385 nan 8.300 nan 0.000 0.564 471 Q N 0.831 120.687 119.800 0.093 0.000 2.814 471 Q HA 0.410 4.750 4.340 -0.000 0.000 0.283 471 Q C -0.825 175.181 176.000 0.010 0.000 1.071 471 Q CA -1.143 54.685 55.803 0.042 0.000 0.849 471 Q CB 1.854 30.595 28.738 0.005 0.000 1.437 471 Q HN 0.523 nan 8.270 nan 0.000 0.492 472 E N 0.359 120.558 120.200 -0.002 0.000 2.349 472 E HA 0.149 4.499 4.350 -0.000 0.000 0.262 472 E C 0.545 177.128 176.600 -0.027 0.000 1.088 472 E CA -0.191 56.199 56.400 -0.018 0.000 0.899 472 E CB 0.867 30.560 29.700 -0.012 0.000 1.044 472 E HN 0.352 nan 8.360 nan 0.000 0.420 473 R N 0.347 120.827 120.500 -0.033 0.000 2.120 473 R HA -0.095 4.245 4.340 -0.000 0.000 0.234 473 R C 1.054 177.341 176.300 -0.021 0.000 1.123 473 R CA 1.375 57.456 56.100 -0.030 0.000 0.975 473 R CB -0.024 30.260 30.300 -0.026 0.000 0.866 473 R HN 0.378 nan 8.270 nan 0.000 0.446 474 S N -0.527 115.163 115.700 -0.017 0.000 2.738 474 S HA 0.231 4.701 4.470 -0.000 0.000 0.227 474 S C 0.042 174.637 174.600 -0.009 0.000 1.311 474 S CA -0.429 57.764 58.200 -0.011 0.000 1.249 474 S CB -0.212 62.982 63.200 -0.009 0.000 1.030 474 S HN 0.344 nan 8.310 nan 0.000 0.512 475 N N 0.000 118.694 118.700 -0.010 0.000 1.763 475 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 475 N CA 0.000 53.046 53.050 -0.007 0.000 0.885 475 N CB 0.000 38.483 38.487 -0.007 0.000 1.341 475 N HN 0.000 nan 8.380 nan 0.000 0.667