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 3e8r_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 FQER 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 0.000 177.293 177.300 -0.011 0.000 1.155 220 P CA 0.000 63.124 63.100 0.039 0.000 0.800 220 P CB 0.000 31.743 31.700 0.071 0.000 0.726 221 M N -2.055 117.559 119.600 0.024 0.000 2.902 221 M HA 0.338 4.818 4.480 -0.000 0.000 0.225 221 M C 0.073 176.396 176.300 0.039 0.000 1.711 221 M CA 0.571 55.883 55.300 0.020 0.000 1.213 221 M CB -0.224 32.400 32.600 0.040 0.000 1.265 221 M HN -0.019 nan 8.290 nan 0.000 0.577 222 K N 3.631 124.093 120.400 0.103 0.000 2.083 222 K HA 0.151 4.471 4.320 -0.000 0.000 0.246 222 K C -0.379 176.407 176.600 0.311 0.000 1.160 222 K CA 0.228 56.628 56.287 0.188 0.000 1.060 222 K CB -1.017 31.600 32.500 0.195 0.000 1.417 222 K HN 0.612 nan 8.250 nan 0.000 0.329 223 N N -0.100 118.698 118.700 0.164 0.000 2.177 223 N HA -0.001 4.739 4.740 -0.000 0.000 0.218 223 N C -0.680 174.941 175.510 0.185 0.000 1.182 223 N CA -0.509 52.577 53.050 0.061 0.000 0.882 223 N CB 0.784 39.006 38.487 -0.442 0.000 1.052 223 N HN -0.006 nan 8.380 nan 0.000 0.519 224 T N 0.930 115.536 114.554 0.087 0.000 2.812 224 T HA 0.223 4.573 4.350 -0.000 0.000 0.282 224 T C -0.954 173.489 174.700 -0.429 0.000 0.990 224 T CA -0.514 61.507 62.100 -0.132 0.000 0.960 224 T CB 1.748 70.582 68.868 -0.055 0.000 0.948 224 T HN 0.219 nan 8.240 nan 0.000 0.438 225 c N 6.279 124.466 118.600 -0.687 0.000 2.256 225 c HA 0.388 4.958 4.570 -0.000 0.000 0.333 225 c C 0.328 174.269 174.090 -0.248 0.000 1.183 225 c CA -0.985 54.937 56.329 -0.678 0.000 1.692 225 c CB -1.292 40.764 42.510 -0.756 0.000 2.274 225 c HN 0.635 nan 8.230 nan 0.000 0.509 226 K N 6.120 126.432 120.400 -0.146 0.000 2.298 226 K HA 0.415 4.735 4.320 -0.000 0.000 0.280 226 K C -0.409 176.171 176.600 -0.034 0.000 1.032 226 K CA 0.193 56.442 56.287 -0.064 0.000 0.958 226 K CB 0.778 33.258 32.500 -0.033 0.000 0.978 226 K HN 0.712 nan 8.250 nan 0.000 0.472 227 L N 2.805 124.025 121.223 -0.005 0.000 2.334 227 L HA 0.427 4.767 4.340 -0.000 0.000 0.276 227 L C -0.300 176.603 176.870 0.056 0.000 1.014 227 L CA -1.382 53.478 54.840 0.035 0.000 0.815 227 L CB 1.166 43.259 42.059 0.057 0.000 1.268 227 L HN 0.282 nan 8.230 nan 0.000 0.428 228 L N 3.389 124.660 121.223 0.080 0.000 2.257 228 L HA 0.527 4.867 4.340 -0.000 0.000 0.290 228 L C -0.661 176.306 176.870 0.163 0.000 1.044 228 L CA -0.086 54.813 54.840 0.098 0.000 0.810 228 L CB 1.441 43.546 42.059 0.077 0.000 1.193 228 L HN 0.298 nan 8.230 nan 0.000 0.425 229 V N 6.185 126.200 119.914 0.169 0.000 2.398 229 V HA 0.548 4.668 4.120 -0.000 0.000 0.286 229 V C -0.444 175.780 176.094 0.217 0.000 1.026 229 V CA -0.557 61.886 62.300 0.239 0.000 0.868 229 V CB 1.913 33.865 31.823 0.216 0.000 0.982 229 V HN 0.548 nan 8.190 nan 0.000 0.443 230 V N 4.260 124.318 119.914 0.239 0.000 2.487 230 V HA 0.770 4.890 4.120 -0.000 0.000 0.298 230 V C 0.209 176.400 176.094 0.162 0.000 1.028 230 V CA -0.650 61.773 62.300 0.205 0.000 0.860 230 V CB 1.709 33.698 31.823 0.276 0.000 0.991 230 V HN 0.935 nan 8.190 nan 0.000 0.427 231 A N 3.736 126.645 122.820 0.149 0.000 2.271 231 A HA 0.727 5.047 4.320 -0.000 0.000 0.317 231 A C -0.157 177.558 177.584 0.218 0.000 1.245 231 A CA -0.611 51.498 52.037 0.120 0.000 0.857 231 A CB 0.566 19.654 19.000 0.147 0.000 1.175 231 A HN 0.909 nan 8.150 nan 0.000 0.512 232 D N 1.415 121.960 120.400 0.242 0.000 2.411 232 D HA -0.012 4.628 4.640 -0.000 0.000 0.251 232 D C 1.300 177.736 176.300 0.227 0.000 1.201 232 D CA 0.030 54.177 54.000 0.244 0.000 0.996 232 D CB 0.101 41.038 40.800 0.228 0.000 1.101 232 D HN 0.718 nan 8.370 nan 0.000 0.504 233 H N 0.214 119.398 119.070 0.190 0.000 2.456 233 H HA -0.049 4.507 4.556 -0.000 0.000 0.296 233 H C 1.324 176.785 175.328 0.222 0.000 1.079 233 H CA 1.051 57.206 56.048 0.177 0.000 1.322 233 H CB -0.006 29.819 29.762 0.106 0.000 1.388 233 H HN 0.365 nan 8.280 nan 0.000 0.538 234 R N -0.441 119.882 120.500 -0.294 0.000 2.073 234 R HA -0.032 4.308 4.340 -0.000 0.000 0.229 234 R C 2.272 178.727 176.300 0.259 0.000 1.120 234 R CA 1.292 57.440 56.100 0.079 0.000 0.967 234 R CB -0.404 29.972 30.300 0.128 0.000 0.862 234 R HN 0.231 nan 8.270 nan 0.000 0.436 235 F N 0.402 120.429 119.950 0.128 0.000 2.113 235 F HA -0.235 4.292 4.527 0.000 0.000 0.297 235 F C 2.215 178.025 175.800 0.016 0.000 1.103 235 F CA 1.333 59.394 58.000 0.101 0.000 1.248 235 F CB -0.391 38.688 39.000 0.131 0.000 0.999 235 F HN -0.025 nan 8.300 nan 0.000 0.475 236 Y N 1.175 121.534 120.300 0.098 0.000 2.165 236 Y HA -0.267 4.283 4.550 -0.000 0.000 0.286 236 Y C 2.763 178.540 175.900 -0.205 0.000 1.155 236 Y CA 2.401 60.494 58.100 -0.012 0.000 1.164 236 Y CB -0.559 37.939 38.460 0.063 0.000 0.978 236 Y HN 0.087 nan 8.280 nan 0.000 0.513 237 R N -1.288 119.047 120.500 -0.274 0.000 2.093 237 R HA -0.123 4.217 4.340 -0.000 0.000 0.224 237 R C 1.077 176.895 176.300 -0.803 0.000 1.101 237 R CA 1.629 57.357 56.100 -0.620 0.000 0.979 237 R CB -0.440 29.452 30.300 -0.680 0.000 0.877 237 R HN 0.455 nan 8.270 nan 0.000 0.441 238 Y N -1.262 118.795 120.300 -0.405 0.000 2.449 238 Y HA 0.264 4.814 4.550 -0.000 0.000 0.254 238 Y C 1.670 177.066 175.900 -0.841 0.000 1.140 238 Y CA -0.086 57.623 58.100 -0.652 0.000 1.272 238 Y CB 0.667 38.569 38.460 -0.931 0.000 1.114 238 Y HN -0.015 nan 8.280 nan 0.000 0.525 239 M N -1.994 117.164 119.600 -0.736 0.000 2.532 239 M HA 0.334 4.814 4.480 -0.000 0.000 0.244 239 M C 1.846 177.745 176.300 -0.667 0.000 1.390 239 M CA 0.788 55.560 55.300 -0.880 0.000 1.132 239 M CB -0.360 31.252 32.600 -1.646 0.000 1.466 239 M HN 0.217 nan 8.290 nan 0.000 0.550 240 G N 0.312 108.770 108.800 -0.571 0.000 3.141 240 G HA2 0.237 4.197 3.960 -0.000 0.000 0.218 240 G HA3 0.237 4.197 3.960 -0.000 0.000 0.218 240 G C 0.921 175.592 174.900 -0.383 0.000 1.170 240 G CA 0.688 45.569 45.100 -0.365 0.000 0.769 240 G HN 0.612 nan 8.290 nan 0.000 0.546 241 R N -0.305 119.951 120.500 -0.406 0.000 3.525 241 R HA -0.040 4.300 4.340 -0.000 0.000 0.276 241 R C 1.876 177.917 176.300 -0.431 0.000 1.116 241 R CA 1.664 57.558 56.100 -0.342 0.000 0.745 241 R CB -2.699 27.469 30.300 -0.221 0.000 1.185 241 R HN 2.176 nan 8.270 nan 0.000 0.454 242 G N -1.658 106.713 108.800 -0.715 0.000 2.212 242 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.267 242 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.267 242 G C -0.023 174.392 174.900 -0.808 0.000 1.002 242 G CA 0.915 45.444 45.100 -0.953 0.000 0.729 242 G HN 1.352 nan 8.290 nan 0.000 0.517 243 E N -0.870 118.953 120.200 -0.629 0.000 2.222 243 E HA 0.436 4.786 4.350 -0.000 0.000 0.267 243 E C 0.764 177.402 176.600 0.063 0.000 0.884 243 E CA -0.487 55.810 56.400 -0.171 0.000 0.764 243 E CB 1.889 31.526 29.700 -0.105 0.000 1.169 243 E HN 0.257 nan 8.360 nan 0.000 0.413 244 E N 2.092 122.449 120.200 0.261 0.000 2.077 244 E HA -0.220 4.130 4.350 -0.000 0.000 0.193 244 E C 1.763 178.451 176.600 0.147 0.000 0.989 244 E CA 1.907 58.466 56.400 0.264 0.000 0.800 244 E CB 0.152 29.961 29.700 0.181 0.000 0.746 244 E HN 0.552 nan 8.360 nan 0.000 0.452 245 S N -0.296 115.458 115.700 0.089 0.000 2.353 245 S HA -0.185 4.285 4.470 -0.000 0.000 0.222 245 S C 2.135 176.771 174.600 0.060 0.000 1.035 245 S CA 1.815 60.052 58.200 0.061 0.000 1.025 245 S CB -0.981 62.241 63.200 0.037 0.000 0.902 245 S HN 0.271 nan 8.310 nan 0.000 0.440 246 T N 1.946 116.520 114.554 0.034 0.000 2.708 246 T HA -0.077 4.273 4.350 -0.000 0.000 0.266 246 T C 2.059 176.805 174.700 0.078 0.000 1.037 246 T CA 1.921 64.037 62.100 0.027 0.000 1.146 246 T CB -1.190 67.652 68.868 -0.042 0.000 0.865 246 T HN 0.574 nan 8.240 nan 0.000 0.435 247 T N 2.010 116.615 114.554 0.085 0.000 2.652 247 T HA -0.143 4.207 4.350 -0.000 0.000 0.267 247 T C 2.313 177.148 174.700 0.226 0.000 1.039 247 T CA 1.828 64.042 62.100 0.190 0.000 1.153 247 T CB -0.824 68.224 68.868 0.300 0.000 0.863 247 T HN 0.415 nan 8.240 nan 0.000 0.428 248 T N 2.634 117.286 114.554 0.163 0.000 2.652 248 T HA -0.133 4.217 4.350 -0.000 0.000 0.267 248 T C 2.062 176.824 174.700 0.103 0.000 1.039 248 T CA 1.240 63.411 62.100 0.119 0.000 1.153 248 T CB -0.472 68.450 68.868 0.091 0.000 0.863 248 T HN 0.305 nan 8.240 nan 0.000 0.428 249 N N 0.476 119.236 118.700 0.099 0.000 2.069 249 N HA -0.103 4.637 4.740 -0.000 0.000 0.191 249 N C 1.567 177.131 175.510 0.090 0.000 1.031 249 N CA 1.130 54.224 53.050 0.073 0.000 0.852 249 N CB -0.732 37.789 38.487 0.057 0.000 1.018 249 N HN 0.463 nan 8.380 nan 0.000 0.423 250 Y N 1.647 121.960 120.300 0.022 0.000 2.114 250 Y HA -0.154 4.396 4.550 0.000 0.000 0.282 250 Y C 2.193 178.081 175.900 -0.020 0.000 1.165 250 Y CA 1.530 59.647 58.100 0.028 0.000 1.148 250 Y CB -0.410 38.101 38.460 0.086 0.000 0.972 250 Y HN 0.006 nan 8.280 nan 0.000 0.504 251 L N -0.803 120.528 121.223 0.181 0.000 2.072 251 L HA -0.200 4.140 4.340 -0.000 0.000 0.205 251 L C 2.483 179.303 176.870 -0.083 0.000 1.079 251 L CA 1.219 56.018 54.840 -0.068 0.000 0.752 251 L CB -0.565 41.390 42.059 -0.173 0.000 0.906 251 L HN 0.252 nan 8.230 nan 0.000 0.436 252 I N -0.056 120.498 120.570 -0.026 0.000 2.163 252 I HA -0.308 3.862 4.170 -0.000 0.000 0.243 252 I C 2.554 178.644 176.117 -0.045 0.000 1.085 252 I CA 1.509 62.795 61.300 -0.023 0.000 1.347 252 I CB -0.211 37.788 38.000 -0.001 0.000 1.044 252 I HN 0.335 nan 8.210 nan 0.000 0.408 253 E N 0.482 120.641 120.200 -0.068 0.000 2.072 253 E HA -0.247 4.103 4.350 -0.000 0.000 0.191 253 E C 2.231 178.762 176.600 -0.115 0.000 0.985 253 E CA 1.111 57.456 56.400 -0.092 0.000 0.801 253 E CB -0.153 29.478 29.700 -0.114 0.000 0.750 253 E HN 0.460 nan 8.360 nan 0.000 0.452 254 L N 1.145 122.266 121.223 -0.171 0.000 2.017 254 L HA -0.192 4.148 4.340 -0.000 0.000 0.208 254 L C 2.227 179.069 176.870 -0.047 0.000 1.073 254 L CA 1.107 55.863 54.840 -0.140 0.000 0.745 254 L CB -0.115 41.841 42.059 -0.172 0.000 0.894 254 L HN 0.081 nan 8.230 nan 0.000 0.432 255 I N 0.301 120.845 120.570 -0.042 0.000 2.286 255 I HA -0.303 3.867 4.170 -0.000 0.000 0.248 255 I C 2.230 178.346 176.117 -0.002 0.000 1.115 255 I CA 1.856 63.152 61.300 -0.006 0.000 1.392 255 I CB -1.487 36.512 38.000 -0.001 0.000 1.065 255 I HN 0.474 nan 8.210 nan 0.000 0.418 256 D N 0.744 121.136 120.400 -0.013 0.000 2.117 256 D HA -0.182 4.458 4.640 -0.000 0.000 0.197 256 D C 2.377 178.682 176.300 0.009 0.000 0.987 256 D CA 1.282 55.280 54.000 -0.003 0.000 0.829 256 D CB 0.114 40.907 40.800 -0.012 0.000 0.961 256 D HN 0.177 nan 8.370 nan 0.000 0.460 257 R N -0.284 120.215 120.500 -0.001 0.000 2.075 257 R HA -0.043 4.297 4.340 -0.000 0.000 0.232 257 R C 2.414 178.743 176.300 0.049 0.000 1.126 257 R CA 1.010 57.115 56.100 0.010 0.000 0.963 257 R CB -0.293 30.000 30.300 -0.013 0.000 0.858 257 R HN 0.172 nan 8.270 nan 0.000 0.435 258 V N 1.411 121.365 119.914 0.067 0.000 2.407 258 V HA -0.240 3.880 4.120 -0.000 0.000 0.248 258 V C 1.872 178.095 176.094 0.215 0.000 1.055 258 V CA 2.118 64.504 62.300 0.143 0.000 1.049 258 V CB -0.513 31.389 31.823 0.131 0.000 0.662 258 V HN 0.324 nan 8.190 nan 0.000 0.455 259 D N 0.174 120.644 120.400 0.117 0.000 2.144 259 D HA -0.214 4.426 4.640 -0.000 0.000 0.199 259 D C 1.740 178.130 176.300 0.149 0.000 0.984 259 D CA 1.406 55.480 54.000 0.122 0.000 0.834 259 D CB -0.127 40.701 40.800 0.047 0.000 0.955 259 D HN 0.388 nan 8.370 nan 0.000 0.465 260 D N -0.251 120.206 120.400 0.095 0.000 2.149 260 D HA -0.141 4.499 4.640 -0.000 0.000 0.198 260 D C 2.200 178.546 176.300 0.077 0.000 0.990 260 D CA 0.678 54.718 54.000 0.066 0.000 0.839 260 D CB -0.217 40.603 40.800 0.033 0.000 0.948 260 D HN 0.399 nan 8.370 nan 0.000 0.460 261 I N -0.193 120.439 120.570 0.102 0.000 2.202 261 I HA -0.294 3.876 4.170 -0.000 0.000 0.242 261 I C 2.135 178.294 176.117 0.070 0.000 1.091 261 I CA 0.934 62.267 61.300 0.054 0.000 1.368 261 I CB -0.230 37.780 38.000 0.016 0.000 1.058 261 I HN -0.021 nan 8.210 nan 0.000 0.410 262 Y N 0.951 121.320 120.300 0.113 0.000 2.145 262 Y HA -0.213 4.337 4.550 -0.000 0.000 0.286 262 Y C 2.724 178.703 175.900 0.132 0.000 1.145 262 Y CA 1.312 59.520 58.100 0.180 0.000 1.148 262 Y CB -0.347 38.197 38.460 0.140 0.000 0.981 262 Y HN 0.015 nan 8.280 nan 0.000 0.507 263 R N 0.105 120.744 120.500 0.232 0.000 2.096 263 R HA -0.122 4.218 4.340 -0.000 0.000 0.235 263 R C 1.261 177.582 176.300 0.034 0.000 1.127 263 R CA 1.167 57.350 56.100 0.137 0.000 0.968 263 R CB -0.859 29.491 30.300 0.084 0.000 0.861 263 R HN 0.411 nan 8.270 nan 0.000 0.440 264 N N 0.338 119.030 118.700 -0.013 0.000 2.461 264 N HA -0.026 4.714 4.740 -0.000 0.000 0.188 264 N C -0.163 175.239 175.510 -0.180 0.000 1.134 264 N CA 0.393 53.398 53.050 -0.074 0.000 0.878 264 N CB 0.197 38.650 38.487 -0.056 0.000 0.972 264 N HN 0.059 nan 8.380 nan 0.000 0.456 265 T N 1.014 115.383 114.554 -0.308 0.000 2.794 265 T HA 0.395 4.745 4.350 -0.000 0.000 0.296 265 T C 0.265 174.482 174.700 -0.805 0.000 0.949 265 T CA -0.505 61.201 62.100 -0.656 0.000 1.101 265 T CB 1.264 69.441 68.868 -1.153 0.000 0.905 265 T HN 0.086 nan 8.240 nan 0.000 0.516 266 A N 3.398 125.887 122.820 -0.551 0.000 2.506 266 A HA 0.342 4.662 4.320 -0.000 0.000 0.320 266 A C 0.680 178.052 177.584 -0.353 0.000 1.424 266 A CA -0.829 51.005 52.037 -0.338 0.000 1.044 266 A CB -0.280 18.626 19.000 -0.157 0.000 1.140 266 A HN 1.115 nan 8.150 nan 0.000 0.538 267 W N 1.116 122.429 121.300 0.022 0.000 2.424 267 W HA -0.124 4.535 4.660 -0.000 0.000 0.264 267 W C 1.083 177.379 176.519 -0.370 0.000 1.229 267 W CA 1.098 58.403 57.345 -0.066 0.000 1.208 267 W CB 0.204 29.756 29.460 0.154 0.000 1.127 267 W HN 0.830 nan 8.180 nan 0.000 0.588 268 D N -1.970 118.281 120.400 -0.248 0.000 2.431 268 D HA -0.012 4.628 4.640 -0.000 0.000 0.213 268 D C 0.592 176.790 176.300 -0.171 0.000 1.130 268 D CA 0.116 53.868 54.000 -0.413 0.000 0.834 268 D CB -0.854 39.632 40.800 -0.523 0.000 0.985 268 D HN 0.011 nan 8.370 nan 0.000 0.504 269 N N -0.606 118.019 118.700 -0.125 0.000 2.936 269 N HA -0.195 4.545 4.740 -0.000 0.000 0.236 269 N C 0.586 176.062 175.510 -0.057 0.000 0.930 269 N CA 1.105 54.101 53.050 -0.091 0.000 0.966 269 N CB -1.140 37.303 38.487 -0.073 0.000 1.090 269 N HN 0.513 nan 8.380 nan 0.000 0.592 270 A N -0.005 122.793 122.820 -0.037 0.000 3.110 270 A HA 0.724 5.044 4.320 -0.000 0.000 0.206 270 A C 1.462 179.054 177.584 0.013 0.000 2.150 270 A CA 1.027 53.062 52.037 -0.003 0.000 1.708 270 A CB -0.421 18.590 19.000 0.017 0.000 1.207 270 A HN 0.292 nan 8.150 nan 0.000 0.367 271 G N -1.619 107.219 108.800 0.063 0.000 3.979 271 G HA2 0.352 4.312 3.960 -0.000 0.000 0.287 271 G HA3 0.352 4.312 3.960 -0.000 0.000 0.287 271 G C -0.298 174.689 174.900 0.145 0.000 1.011 271 G CA -0.068 45.074 45.100 0.069 0.000 0.818 271 G HN 0.300 nan 8.290 nan 0.000 0.470 272 F N 3.830 123.807 119.950 0.046 0.000 2.685 272 F HA 0.358 4.885 4.527 -0.000 0.000 0.349 272 F C 0.968 176.924 175.800 0.260 0.000 1.294 272 F CA -0.725 57.377 58.000 0.169 0.000 1.201 272 F CB -0.147 38.953 39.000 0.166 0.000 1.615 272 F HN 0.106 nan 8.300 nan 0.000 0.674 273 K N 1.271 121.662 120.400 -0.014 0.000 2.261 273 K HA 0.827 5.147 4.320 -0.000 0.000 0.242 273 K C 0.434 177.009 176.600 -0.042 0.000 1.083 273 K CA -0.559 55.730 56.287 0.004 0.000 0.880 273 K CB 1.348 33.810 32.500 -0.063 0.000 1.353 273 K HN 0.327 nan 8.250 nan 0.000 0.486 274 G N -0.667 108.144 108.800 0.018 0.000 2.179 274 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.220 274 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.220 274 G C -0.859 173.991 174.900 -0.084 0.000 0.990 274 G CA -0.100 44.958 45.100 -0.070 0.000 0.646 274 G HN 0.457 nan 8.290 nan 0.000 0.517 275 Y N 0.722 121.154 120.300 0.219 0.000 2.299 275 Y HA 0.561 5.111 4.550 -0.000 0.000 0.326 275 Y C 1.149 177.237 175.900 0.314 0.000 1.164 275 Y CA 0.926 59.212 58.100 0.309 0.000 1.234 275 Y CB 1.801 40.536 38.460 0.458 0.000 1.219 275 Y HN 0.460 nan 8.280 nan 0.000 0.497 276 G N 1.649 110.644 108.800 0.326 0.000 2.578 276 G HA2 0.555 4.515 3.960 -0.000 0.000 0.302 276 G HA3 0.555 4.515 3.960 -0.000 0.000 0.302 276 G C -1.590 173.312 174.900 0.003 0.000 1.243 276 G CA -0.752 44.450 45.100 0.171 0.000 0.843 276 G HN 0.690 nan 8.290 nan 0.000 0.486 277 I N -2.795 117.738 120.570 -0.061 0.000 3.002 277 I HA 0.900 5.070 4.170 -0.000 0.000 0.310 277 I C -1.108 174.976 176.117 -0.056 0.000 1.087 277 I CA -1.042 60.201 61.300 -0.096 0.000 1.017 277 I CB 2.544 40.455 38.000 -0.148 0.000 1.226 277 I HN 0.633 nan 8.210 nan 0.000 0.443 278 Q N 2.896 122.667 119.800 -0.050 0.000 2.378 278 Q HA 0.464 4.804 4.340 -0.000 0.000 0.262 278 Q C -1.753 174.240 176.000 -0.012 0.000 0.978 278 Q CA -0.629 55.159 55.803 -0.025 0.000 0.918 278 Q CB 2.776 31.498 28.738 -0.026 0.000 1.415 278 Q HN 0.768 nan 8.270 nan 0.000 0.409 279 I N 3.448 124.020 120.570 0.004 0.000 2.668 279 I HA -0.092 4.078 4.170 -0.000 0.000 0.285 279 I C 1.120 177.247 176.117 0.016 0.000 1.168 279 I CA 0.674 61.986 61.300 0.020 0.000 1.424 279 I CB 0.789 38.804 38.000 0.026 0.000 1.377 279 I HN 0.819 nan 8.210 nan 0.000 0.560 280 E N 5.154 125.366 120.200 0.020 0.000 2.162 280 E HA 0.038 4.388 4.350 -0.000 0.000 0.193 280 E C 0.353 176.967 176.600 0.023 0.000 0.953 280 E CA 0.429 56.838 56.400 0.015 0.000 0.849 280 E CB 0.518 30.224 29.700 0.009 0.000 0.810 280 E HN 0.667 nan 8.360 nan 0.000 0.470 281 Q N 0.121 119.943 119.800 0.036 0.000 2.353 281 Q HA 0.408 4.748 4.340 -0.000 0.000 0.275 281 Q C -1.623 174.415 176.000 0.063 0.000 1.029 281 Q CA -0.609 55.220 55.803 0.044 0.000 0.848 281 Q CB 1.497 30.259 28.738 0.040 0.000 1.390 281 Q HN 0.172 nan 8.270 nan 0.000 0.401 282 I N 1.472 122.080 120.570 0.063 0.000 2.460 282 I HA 0.528 4.698 4.170 -0.000 0.000 0.298 282 I C -0.435 175.731 176.117 0.083 0.000 0.989 282 I CA -0.803 60.544 61.300 0.078 0.000 1.173 282 I CB 1.922 39.961 38.000 0.065 0.000 1.338 282 I HN 0.384 nan 8.210 nan 0.000 0.456 283 R N 7.242 127.805 120.500 0.106 0.000 2.451 283 R HA 0.573 4.913 4.340 -0.000 0.000 0.307 283 R C -1.252 175.115 176.300 0.111 0.000 0.965 283 R CA -0.469 55.695 56.100 0.107 0.000 0.865 283 R CB 0.839 31.220 30.300 0.134 0.000 1.174 283 R HN 0.539 nan 8.270 nan 0.000 0.455 284 I N 5.876 126.488 120.570 0.069 0.000 2.336 284 I HA 0.390 4.560 4.170 -0.000 0.000 0.292 284 I C 0.201 176.296 176.117 -0.036 0.000 0.991 284 I CA -0.790 60.532 61.300 0.037 0.000 1.227 284 I CB 1.762 39.772 38.000 0.016 0.000 1.366 284 I HN 0.598 nan 8.210 nan 0.000 0.466 285 L N 6.954 128.168 121.223 -0.016 0.000 2.314 285 L HA 0.322 4.662 4.340 -0.000 0.000 0.275 285 L C 1.360 178.121 176.870 -0.183 0.000 1.068 285 L CA -0.445 54.372 54.840 -0.037 0.000 0.894 285 L CB 0.480 42.590 42.059 0.085 0.000 1.275 285 L HN 0.592 nan 8.230 nan 0.000 0.432 286 K N 0.703 120.864 120.400 -0.399 0.000 2.147 286 K HA -0.063 4.257 4.320 -0.000 0.000 0.205 286 K C 0.650 177.142 176.600 -0.180 0.000 1.049 286 K CA 0.893 56.774 56.287 -0.677 0.000 0.936 286 K CB 0.047 32.169 32.500 -0.630 0.000 0.722 286 K HN 0.631 nan 8.250 nan 0.000 0.446 287 S N 0.296 115.939 115.700 -0.094 0.000 2.599 287 S HA 0.468 4.938 4.470 -0.000 0.000 0.294 287 S C -2.925 171.598 174.600 -0.129 0.000 1.094 287 S CA -2.106 56.049 58.200 -0.075 0.000 0.931 287 S CB 2.012 65.162 63.200 -0.084 0.000 1.093 287 S HN -0.219 nan 8.310 nan 0.000 0.488 288 P HA 0.256 nan 4.420 nan 0.000 0.270 288 P C -0.891 176.287 177.300 -0.204 0.000 1.223 288 P CA -0.270 62.559 63.100 -0.451 0.000 0.785 288 P CB 0.273 31.589 31.700 -0.640 0.000 0.923 289 Q N 1.254 120.954 119.800 -0.167 0.000 2.267 289 Q HA 0.130 4.470 4.340 -0.000 0.000 0.255 289 Q C -0.474 175.434 176.000 -0.155 0.000 0.923 289 Q CA 0.056 55.705 55.803 -0.258 0.000 0.925 289 Q CB 0.332 28.677 28.738 -0.656 0.000 1.195 289 Q HN 0.301 nan 8.270 nan 0.000 0.417 290 E N 2.488 122.610 120.200 -0.130 0.000 2.324 290 E HA 0.255 4.605 4.350 -0.000 0.000 0.271 290 E C -0.694 175.880 176.600 -0.043 0.000 1.028 290 E CA -0.342 56.018 56.400 -0.068 0.000 0.890 290 E CB 0.790 30.456 29.700 -0.055 0.000 1.004 290 E HN 0.522 nan 8.360 nan 0.000 0.431 291 V N 0.388 120.301 119.914 -0.002 0.000 2.680 291 V HA 0.435 4.555 4.120 -0.000 0.000 0.309 291 V C -0.161 175.951 176.094 0.029 0.000 1.052 291 V CA -1.232 61.087 62.300 0.031 0.000 0.908 291 V CB 1.677 33.545 31.823 0.075 0.000 1.001 291 V HN 0.470 nan 8.190 nan 0.000 0.431 292 K N 3.068 123.488 120.400 0.034 0.000 2.219 292 K HA 0.360 4.680 4.320 -0.000 0.000 0.258 292 K C -2.505 174.114 176.600 0.031 0.000 1.008 292 K CA -1.348 54.956 56.287 0.028 0.000 0.928 292 K CB 0.209 32.726 32.500 0.029 0.000 0.983 292 K HN 0.527 nan 8.250 nan 0.000 0.484 293 P HA -0.077 nan 4.420 nan 0.000 0.264 293 P C 0.637 177.953 177.300 0.027 0.000 1.193 293 P CA 0.829 63.944 63.100 0.025 0.000 0.763 293 P CB 0.426 32.137 31.700 0.018 0.000 0.810 294 G N 1.341 110.161 108.800 0.033 0.000 2.267 294 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.257 294 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.257 294 G C 0.306 175.221 174.900 0.025 0.000 0.998 294 G CA 0.024 45.144 45.100 0.034 0.000 0.620 294 G HN 0.637 nan 8.290 nan 0.000 0.529 295 E N 0.731 120.949 120.200 0.030 0.000 2.349 295 E HA 0.582 4.932 4.350 -0.000 0.000 0.265 295 E C -0.006 176.623 176.600 0.048 0.000 1.064 295 E CA -0.148 56.271 56.400 0.033 0.000 0.886 295 E CB 0.474 30.206 29.700 0.054 0.000 1.036 295 E HN 0.350 nan 8.360 nan 0.000 0.413 296 K N 1.329 121.761 120.400 0.053 0.000 2.443 296 K HA 0.359 4.679 4.320 -0.000 0.000 0.251 296 K C -1.119 175.635 176.600 0.256 0.000 0.972 296 K CA -0.827 55.523 56.287 0.106 0.000 0.833 296 K CB 1.746 34.212 32.500 -0.057 0.000 1.317 296 K HN 0.460 nan 8.250 nan 0.000 0.441 297 H N 1.171 120.412 119.070 0.285 0.000 3.094 297 H HA 0.025 4.581 4.556 -0.000 0.000 0.346 297 H C -0.301 175.252 175.328 0.375 0.000 1.238 297 H CA -0.459 55.748 56.048 0.266 0.000 1.209 297 H CB 1.030 30.870 29.762 0.130 0.000 1.911 297 H HN 0.725 nan 8.280 nan 0.000 0.540 298 Y N 3.151 123.407 120.300 -0.075 0.000 2.293 298 Y HA -0.073 4.477 4.550 -0.000 0.000 0.291 298 Y C 1.365 177.428 175.900 0.271 0.000 1.137 298 Y CA 1.648 59.724 58.100 -0.040 0.000 1.202 298 Y CB -0.259 38.125 38.460 -0.126 0.000 0.990 298 Y HN 0.365 nan 8.280 nan 0.000 0.537 299 N N 1.276 119.959 118.700 -0.027 0.000 2.398 299 N HA 0.013 4.753 4.740 -0.000 0.000 0.188 299 N C 0.546 176.258 175.510 0.338 0.000 1.122 299 N CA 0.200 53.327 53.050 0.128 0.000 0.866 299 N CB -0.295 38.111 38.487 -0.135 0.000 0.970 299 N HN 0.607 nan 8.380 nan 0.000 0.462 300 M N -1.145 118.692 119.600 0.395 0.000 2.228 300 M HA 0.168 4.648 4.480 -0.000 0.000 0.303 300 M C 1.142 177.645 176.300 0.338 0.000 1.099 300 M CA 0.413 55.882 55.300 0.281 0.000 1.171 300 M CB 0.731 33.508 32.600 0.295 0.000 1.412 300 M HN -0.045 nan 8.290 nan 0.000 0.447 301 A N 2.281 125.199 122.820 0.164 0.000 1.902 301 A HA -0.013 4.307 4.320 -0.000 0.000 0.217 301 A C 1.036 178.769 177.584 0.247 0.000 1.181 301 A CA 1.356 53.493 52.037 0.167 0.000 0.623 301 A CB -0.394 18.628 19.000 0.037 0.000 0.818 301 A HN 0.758 nan 8.150 nan 0.000 0.443 302 K N 0.375 120.879 120.400 0.174 0.000 2.118 302 K HA 0.530 4.850 4.320 -0.000 0.000 0.264 302 K C 0.155 176.798 176.600 0.072 0.000 1.000 302 K CA -0.411 55.941 56.287 0.107 0.000 0.929 302 K CB 1.449 33.970 32.500 0.035 0.000 1.021 302 K HN 0.395 nan 8.250 nan 0.000 0.463 303 S N 0.291 115.973 115.700 -0.030 0.000 2.614 303 S HA 0.461 4.931 4.470 -0.000 0.000 0.265 303 S C -0.874 173.366 174.600 -0.599 0.000 1.303 303 S CA -0.486 57.559 58.200 -0.259 0.000 1.000 303 S CB 0.129 63.298 63.200 -0.051 0.000 0.935 303 S HN 0.589 nan 8.310 nan 0.000 0.551 304 Y N 2.193 121.717 120.300 -1.293 0.000 2.470 304 Y HA 0.421 4.971 4.550 0.000 0.000 0.341 304 Y C -2.362 173.246 175.900 -0.486 0.000 1.021 304 Y CA -2.003 55.497 58.100 -1.000 0.000 1.025 304 Y CB 2.059 39.594 38.460 -1.541 0.000 1.266 304 Y HN 0.385 nan 8.280 nan 0.000 0.448 305 P HA -0.021 nan 4.420 nan 0.000 0.228 305 P C -0.225 176.662 177.300 -0.688 0.000 1.166 305 P CA 0.787 63.098 63.100 -1.314 0.000 0.812 305 P CB 0.483 31.695 31.700 -0.813 0.000 0.857 306 N N 0.828 119.311 118.700 -0.363 0.000 2.439 306 N HA 0.106 4.846 4.740 -0.000 0.000 0.243 306 N C 1.150 176.545 175.510 -0.192 0.000 1.088 306 N CA 0.348 53.264 53.050 -0.224 0.000 0.940 306 N CB 0.574 38.986 38.487 -0.126 0.000 1.180 306 N HN 0.064 nan 8.380 nan 0.000 0.505 307 E N 2.493 122.582 120.200 -0.185 0.000 2.338 307 E HA -0.146 4.204 4.350 -0.000 0.000 0.197 307 E C 1.497 178.055 176.600 -0.070 0.000 1.007 307 E CA 1.647 57.971 56.400 -0.127 0.000 0.849 307 E CB -0.855 28.783 29.700 -0.103 0.000 0.774 307 E HN 0.825 nan 8.360 nan 0.000 0.506 308 E N 0.810 120.970 120.200 -0.066 0.000 2.371 308 E HA 0.059 4.409 4.350 -0.000 0.000 0.194 308 E C 1.290 177.872 176.600 -0.029 0.000 1.012 308 E CA 0.648 57.024 56.400 -0.040 0.000 0.860 308 E CB -0.269 29.408 29.700 -0.038 0.000 0.811 308 E HN 0.586 nan 8.360 nan 0.000 0.502 309 K N 0.174 120.554 120.400 -0.034 0.000 2.098 309 K HA 0.264 4.584 4.320 -0.000 0.000 0.261 309 K C 0.340 176.934 176.600 -0.010 0.000 0.987 309 K CA 0.054 56.329 56.287 -0.019 0.000 0.916 309 K CB 1.372 33.864 32.500 -0.012 0.000 1.039 309 K HN 0.120 nan 8.250 nan 0.000 0.455 310 D N 0.828 121.216 120.400 -0.020 0.000 2.144 310 D HA -0.102 4.538 4.640 -0.000 0.000 0.199 310 D C -0.124 176.167 176.300 -0.016 0.000 0.984 310 D CA 1.153 55.132 54.000 -0.035 0.000 0.834 310 D CB 0.326 41.072 40.800 -0.089 0.000 0.955 310 D HN 0.545 nan 8.370 nan 0.000 0.465 311 A N -1.411 121.412 122.820 0.004 0.000 2.386 311 A HA 0.541 4.861 4.320 -0.000 0.000 0.308 311 A C -0.996 176.764 177.584 0.294 0.000 1.128 311 A CA -0.787 51.302 52.037 0.086 0.000 0.789 311 A CB 0.444 19.366 19.000 -0.131 0.000 1.325 311 A HN 0.199 nan 8.150 nan 0.000 0.437 312 W N 0.360 121.786 121.300 0.210 0.000 1.992 312 W HA 0.263 4.923 4.660 0.000 0.000 0.360 312 W C 0.763 177.444 176.519 0.270 0.000 1.369 312 W CA 0.627 58.125 57.345 0.254 0.000 1.403 312 W CB 0.406 30.049 29.460 0.305 0.000 1.215 312 W HN 0.674 nan 8.180 nan 0.000 0.643 313 D N 0.893 121.586 120.400 0.489 0.000 2.348 313 D HA -0.044 4.596 4.640 -0.000 0.000 0.253 313 D C 1.005 177.438 176.300 0.221 0.000 1.161 313 D CA -0.048 54.120 54.000 0.280 0.000 0.876 313 D CB 1.783 42.717 40.800 0.224 0.000 1.160 313 D HN 0.288 nan 8.370 nan 0.000 0.459 314 V N 5.484 125.357 119.914 -0.068 0.000 2.332 314 V HA -0.254 3.866 4.120 -0.000 0.000 0.248 314 V C 2.259 178.211 176.094 -0.237 0.000 1.055 314 V CA 1.792 63.822 62.300 -0.451 0.000 1.038 314 V CB -0.251 31.005 31.823 -0.945 0.000 0.651 314 V HN 0.581 nan 8.190 nan 0.000 0.450 315 K N -0.878 119.457 120.400 -0.109 0.000 2.026 315 K HA -0.156 4.164 4.320 -0.000 0.000 0.208 315 K C 2.170 178.787 176.600 0.028 0.000 1.048 315 K CA 1.998 58.255 56.287 -0.049 0.000 0.929 315 K CB -0.304 32.191 32.500 -0.008 0.000 0.713 315 K HN 0.453 nan 8.250 nan 0.000 0.439 316 M N 0.551 120.228 119.600 0.128 0.000 2.159 316 M HA -0.168 4.312 4.480 -0.000 0.000 0.263 316 M C 2.292 178.694 176.300 0.169 0.000 1.063 316 M CA 1.116 56.556 55.300 0.233 0.000 1.110 316 M CB -0.347 32.516 32.600 0.439 0.000 1.374 316 M HN 0.111 nan 8.290 nan 0.000 0.411 317 L N 0.647 121.911 121.223 0.067 0.000 2.017 317 L HA -0.167 4.173 4.340 -0.000 0.000 0.208 317 L C 2.163 178.861 176.870 -0.287 0.000 1.073 317 L CA 1.670 56.249 54.840 -0.435 0.000 0.745 317 L CB -0.766 41.024 42.059 -0.449 0.000 0.894 317 L HN 0.206 nan 8.230 nan 0.000 0.432 318 L N -0.227 120.888 121.223 -0.179 0.000 2.093 318 L HA -0.180 4.160 4.340 -0.000 0.000 0.208 318 L C 2.494 179.391 176.870 0.045 0.000 1.085 318 L CA 2.107 56.873 54.840 -0.123 0.000 0.755 318 L CB -0.761 41.133 42.059 -0.275 0.000 0.904 318 L HN 0.577 nan 8.230 nan 0.000 0.435 319 E N -1.202 119.042 120.200 0.073 0.000 2.072 319 E HA -0.304 4.046 4.350 -0.000 0.000 0.191 319 E C 2.179 178.815 176.600 0.061 0.000 0.985 319 E CA 1.158 57.623 56.400 0.109 0.000 0.801 319 E CB -0.103 29.639 29.700 0.071 0.000 0.750 319 E HN 0.564 nan 8.360 nan 0.000 0.452 320 Q N -0.134 119.672 119.800 0.009 0.000 2.084 320 Q HA -0.185 4.155 4.340 -0.000 0.000 0.202 320 Q C 1.817 177.850 176.000 0.056 0.000 0.978 320 Q CA 1.838 57.651 55.803 0.016 0.000 0.844 320 Q CB -0.509 28.199 28.738 -0.050 0.000 0.898 320 Q HN 0.442 nan 8.270 nan 0.000 0.426 321 F N 0.114 119.930 119.950 -0.223 0.000 2.102 321 F HA -0.147 4.380 4.527 -0.000 0.000 0.298 321 F C 2.030 177.685 175.800 -0.241 0.000 1.105 321 F CA 1.873 59.603 58.000 -0.451 0.000 1.239 321 F CB -0.667 37.958 39.000 -0.625 0.000 0.991 321 F HN 0.024 nan 8.300 nan 0.000 0.474 322 S N 0.435 115.985 115.700 -0.250 0.000 2.382 322 S HA -0.198 4.272 4.470 -0.000 0.000 0.228 322 S C 1.828 176.339 174.600 -0.149 0.000 1.027 322 S CA 1.339 59.380 58.200 -0.265 0.000 0.991 322 S CB -0.951 62.257 63.200 0.014 0.000 0.823 322 S HN 0.561 nan 8.310 nan 0.000 0.469 323 F N 2.953 122.804 119.950 -0.166 0.000 2.075 323 F HA -0.153 4.374 4.527 0.000 0.000 0.297 323 F C 1.896 177.635 175.800 -0.101 0.000 1.113 323 F CA 1.616 59.549 58.000 -0.112 0.000 1.218 323 F CB -0.391 38.560 39.000 -0.082 0.000 0.984 323 F HN 0.076 nan 8.300 nan 0.000 0.472 324 D N 0.989 121.405 120.400 0.027 0.000 2.123 324 D HA -0.177 4.463 4.640 -0.000 0.000 0.196 324 D C 2.016 178.249 176.300 -0.111 0.000 0.992 324 D CA 2.087 56.078 54.000 -0.015 0.000 0.833 324 D CB -0.574 40.312 40.800 0.143 0.000 0.954 324 D HN 0.602 nan 8.370 nan 0.000 0.455 325 I N -2.467 117.933 120.570 -0.284 0.000 3.810 325 I HA 0.342 4.512 4.170 -0.000 0.000 0.322 325 I C 1.900 177.881 176.117 -0.227 0.000 1.288 325 I CA -0.241 60.894 61.300 -0.277 0.000 1.143 325 I CB 0.132 37.817 38.000 -0.526 0.000 1.012 325 I HN -0.248 nan 8.210 nan 0.000 0.423 326 A N 1.904 124.609 122.820 -0.193 0.000 1.884 326 A HA -0.303 4.017 4.320 -0.000 0.000 0.219 326 A C 2.264 179.819 177.584 -0.048 0.000 1.197 326 A CA 2.431 54.451 52.037 -0.029 0.000 0.637 326 A CB -0.698 18.271 19.000 -0.052 0.000 0.827 326 A HN 0.545 nan 8.150 nan 0.000 0.450 327 E N 0.133 120.287 120.200 -0.077 0.000 2.070 327 E HA -0.210 4.140 4.350 -0.000 0.000 0.197 327 E C 1.932 178.460 176.600 -0.121 0.000 1.004 327 E CA 2.093 58.449 56.400 -0.074 0.000 0.805 327 E CB -0.366 29.302 29.700 -0.055 0.000 0.744 327 E HN 0.760 nan 8.360 nan 0.000 0.451 328 E N -0.482 119.650 120.200 -0.113 0.000 2.046 328 E HA -0.054 4.296 4.350 -0.000 0.000 0.190 328 E C 2.066 178.567 176.600 -0.166 0.000 0.982 328 E CA 0.779 57.114 56.400 -0.108 0.000 0.800 328 E CB -0.239 29.427 29.700 -0.057 0.000 0.756 328 E HN 0.326 nan 8.360 nan 0.000 0.449 329 A N 1.698 124.394 122.820 -0.206 0.000 1.986 329 A HA -0.242 4.078 4.320 -0.000 0.000 0.220 329 A C 2.297 179.618 177.584 -0.438 0.000 1.171 329 A CA 1.950 53.843 52.037 -0.240 0.000 0.640 329 A CB -0.785 18.104 19.000 -0.186 0.000 0.811 329 A HN 0.332 nan 8.150 nan 0.000 0.451 330 S N -0.255 115.023 115.700 -0.703 0.000 2.469 330 S HA -0.127 4.343 4.470 -0.000 0.000 0.238 330 S C 1.360 175.711 174.600 -0.415 0.000 0.998 330 S CA 1.451 59.084 58.200 -0.946 0.000 0.957 330 S CB -0.291 62.402 63.200 -0.845 0.000 0.764 330 S HN 0.674 nan 8.310 nan 0.000 0.514 331 K N 0.868 121.114 120.400 -0.257 0.000 2.358 331 K HA 0.323 4.643 4.320 -0.000 0.000 0.200 331 K C 0.011 176.555 176.600 -0.094 0.000 1.030 331 K CA 0.049 56.251 56.287 -0.141 0.000 1.097 331 K CB 1.094 33.536 32.500 -0.097 0.000 0.862 331 K HN 0.457 nan 8.250 nan 0.000 0.534 332 V N -3.512 116.341 119.914 -0.102 0.000 3.074 332 V HA 0.245 4.365 4.120 -0.000 0.000 0.314 332 V C 1.262 177.335 176.094 -0.036 0.000 1.117 332 V CA -1.368 60.901 62.300 -0.052 0.000 1.014 332 V CB 1.268 33.072 31.823 -0.032 0.000 1.057 332 V HN 0.150 nan 8.190 nan 0.000 0.438 333 c N 1.794 120.386 118.600 -0.013 0.000 2.413 333 c HA 0.224 4.794 4.570 -0.000 0.000 0.276 333 c C 0.705 174.799 174.090 0.007 0.000 1.236 333 c CA 1.059 57.389 56.329 0.002 0.000 1.735 333 c CB -1.306 41.185 42.510 -0.033 0.000 2.031 333 c HN 0.703 nan 8.230 nan 0.000 0.474 334 L N -0.640 120.591 121.223 0.014 0.000 2.469 334 L HA 0.650 4.990 4.340 -0.000 0.000 0.256 334 L C -0.608 176.310 176.870 0.081 0.000 1.006 334 L CA -0.368 54.508 54.840 0.060 0.000 0.832 334 L CB 1.809 43.920 42.059 0.086 0.000 1.421 334 L HN 0.154 nan 8.230 nan 0.000 0.410 335 A N 0.159 123.053 122.820 0.123 0.000 2.350 335 A HA 0.759 5.079 4.320 -0.000 0.000 0.324 335 A C -1.670 176.074 177.584 0.268 0.000 1.118 335 A CA -0.315 51.831 52.037 0.181 0.000 0.783 335 A CB 1.123 20.194 19.000 0.118 0.000 1.236 335 A HN 0.802 nan 8.150 nan 0.000 0.457 336 H N 0.927 120.071 119.070 0.123 0.000 2.667 336 H HA 0.572 5.128 4.556 0.000 0.000 0.353 336 H C -1.336 173.782 175.328 -0.351 0.000 1.072 336 H CA -0.499 55.481 56.048 -0.115 0.000 1.214 336 H CB 1.442 31.097 29.762 -0.178 0.000 1.600 336 H HN 0.663 nan 8.280 nan 0.000 0.527 337 L N 5.429 126.023 121.223 -1.047 0.000 2.289 337 L HA 0.451 4.791 4.340 -0.000 0.000 0.285 337 L C -1.691 174.696 176.870 -0.804 0.000 1.049 337 L CA 0.001 54.200 54.840 -1.069 0.000 0.804 337 L CB -0.008 41.036 42.059 -1.692 0.000 1.195 337 L HN 0.535 nan 8.230 nan 0.000 0.428 338 F N 3.912 123.660 119.950 -0.336 0.000 2.426 338 F HA 0.621 5.148 4.527 -0.000 0.000 0.348 338 F C 0.590 176.260 175.800 -0.218 0.000 1.124 338 F CA -0.226 57.566 58.000 -0.346 0.000 1.008 338 F CB 2.041 40.587 39.000 -0.756 0.000 1.139 338 F HN 0.577 nan 8.300 nan 0.000 0.452 339 T N 2.057 116.708 114.554 0.162 0.000 2.831 339 T HA 0.467 4.817 4.350 -0.000 0.000 0.287 339 T C -2.069 172.890 174.700 0.432 0.000 1.070 339 T CA -0.472 61.786 62.100 0.264 0.000 1.010 339 T CB 1.147 70.062 68.868 0.079 0.000 1.264 339 T HN 0.416 nan 8.240 nan 0.000 0.532 340 Y N 2.364 122.756 120.300 0.153 0.000 2.609 340 Y HA 0.456 5.005 4.550 -0.000 0.000 0.350 340 Y C -0.800 175.042 175.900 -0.096 0.000 1.050 340 Y CA -0.480 57.654 58.100 0.057 0.000 1.290 340 Y CB 0.370 38.894 38.460 0.106 0.000 1.094 340 Y HN 0.640 nan 8.280 nan 0.000 0.583 341 Q N 1.831 121.350 119.800 -0.469 0.000 2.377 341 Q HA 0.322 4.662 4.340 -0.000 0.000 0.279 341 Q C -1.784 173.759 176.000 -0.760 0.000 1.049 341 Q CA -1.155 54.316 55.803 -0.554 0.000 0.825 341 Q CB 2.360 30.831 28.738 -0.445 0.000 1.401 341 Q HN 0.315 nan 8.270 nan 0.000 0.404 342 D N 2.024 122.098 120.400 -0.544 0.000 2.494 342 D HA 0.251 4.891 4.640 -0.000 0.000 0.217 342 D C -0.934 175.182 176.300 -0.307 0.000 1.153 342 D CA -0.299 53.444 54.000 -0.428 0.000 0.954 342 D CB -0.140 40.486 40.800 -0.291 0.000 1.034 342 D HN 0.244 nan 8.370 nan 0.000 0.518 343 F N 1.403 121.279 119.950 -0.124 0.000 2.545 343 F HA 0.065 4.592 4.527 -0.000 0.000 0.348 343 F C 1.586 177.314 175.800 -0.120 0.000 1.163 343 F CA -0.115 57.836 58.000 -0.081 0.000 1.331 343 F CB 0.290 39.249 39.000 -0.068 0.000 1.138 343 F HN 0.164 nan 8.300 nan 0.000 0.602 344 D N 1.925 122.410 120.400 0.142 0.000 2.382 344 D HA 0.108 4.748 4.640 -0.000 0.000 0.240 344 D C 0.779 177.086 176.300 0.011 0.000 1.146 344 D CA 0.309 54.334 54.000 0.042 0.000 0.897 344 D CB 0.461 41.296 40.800 0.058 0.000 1.197 344 D HN 0.553 nan 8.370 nan 0.000 0.432 345 M N 0.426 120.026 119.600 -0.000 0.000 2.576 345 M HA -0.263 4.217 4.480 -0.000 0.000 0.200 345 M C 0.882 177.190 176.300 0.014 0.000 0.487 345 M CA 0.821 56.147 55.300 0.042 0.000 0.553 345 M CB -1.732 30.902 32.600 0.056 0.000 2.042 345 M HN 0.789 nan 8.290 nan 0.000 0.758 346 G N -0.985 107.691 108.800 -0.206 0.000 2.148 346 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.254 346 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.254 346 G C 0.024 174.887 174.900 -0.061 0.000 0.981 346 G CA 0.459 45.433 45.100 -0.210 0.000 0.670 346 G HN 0.526 nan 8.290 nan 0.000 0.528 347 T N 0.416 114.958 114.554 -0.021 0.000 2.870 347 T HA 0.471 4.821 4.350 -0.000 0.000 0.300 347 T C 1.588 176.360 174.700 0.120 0.000 0.989 347 T CA 0.462 62.577 62.100 0.025 0.000 1.139 347 T CB 1.195 70.056 68.868 -0.011 0.000 0.920 347 T HN 0.236 nan 8.240 nan 0.000 0.537 348 L N 2.345 123.622 121.223 0.091 0.000 2.717 348 L HA 0.476 4.816 4.340 -0.000 0.000 0.239 348 L C 1.253 178.219 176.870 0.160 0.000 1.086 348 L CA 0.028 54.961 54.840 0.155 0.000 0.897 348 L CB 0.421 42.531 42.059 0.086 0.000 1.214 348 L HN 0.787 nan 8.230 nan 0.000 0.508 349 G N -0.553 108.269 108.800 0.036 0.000 2.550 349 G HA2 0.594 4.554 3.960 -0.000 0.000 0.293 349 G HA3 0.594 4.554 3.960 -0.000 0.000 0.293 349 G C -2.451 172.398 174.900 -0.086 0.000 1.402 349 G CA -0.342 44.748 45.100 -0.017 0.000 0.784 349 G HN -0.194 nan 8.290 nan 0.000 0.482 350 L N -0.848 120.302 121.223 -0.122 0.000 2.653 350 L HA 0.925 5.265 4.340 -0.000 0.000 0.257 350 L C -0.829 175.916 176.870 -0.209 0.000 0.969 350 L CA 0.201 54.939 54.840 -0.170 0.000 0.869 350 L CB 1.825 43.702 42.059 -0.303 0.000 1.439 350 L HN 1.999 nan 8.230 nan 0.000 0.414 351 A N 1.601 124.276 122.820 -0.242 0.000 2.608 351 A HA 0.749 5.069 4.320 -0.000 0.000 0.292 351 A C -2.213 175.191 177.584 -0.300 0.000 1.066 351 A CA -0.474 51.408 52.037 -0.258 0.000 0.676 351 A CB 0.880 19.925 19.000 0.075 0.000 1.277 351 A HN 0.537 nan 8.150 nan 0.000 0.413 352 Y N -0.098 120.207 120.300 0.007 0.000 2.403 352 Y HA 0.626 5.176 4.550 -0.000 0.000 0.323 352 Y C 1.482 177.402 175.900 0.033 0.000 1.226 352 Y CA 0.375 58.462 58.100 -0.023 0.000 1.235 352 Y CB 1.848 40.284 38.460 -0.041 0.000 1.248 352 Y HN 1.631 nan 8.280 nan 0.000 0.489 353 G N -0.148 108.769 108.800 0.195 0.000 2.480 353 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.193 353 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.193 353 G C 0.782 175.743 174.900 0.102 0.000 1.004 353 G CA -0.096 45.087 45.100 0.140 0.000 0.696 353 G HN 1.221 nan 8.290 nan 0.000 0.478 354 G N 0.331 109.181 108.800 0.083 0.000 3.969 354 G HA2 0.583 4.543 3.960 -0.000 0.000 0.291 354 G HA3 0.583 4.543 3.960 -0.000 0.000 0.291 354 G C 0.159 175.033 174.900 -0.043 0.000 1.016 354 G CA 1.292 46.430 45.100 0.062 0.000 0.819 354 G HN 1.607 nan 8.290 nan 0.000 0.493 355 S N -0.125 115.554 115.700 -0.036 0.000 2.548 355 S HA 0.643 5.113 4.470 -0.000 0.000 0.276 355 S C -2.336 172.274 174.600 0.016 0.000 1.129 355 S CA -1.192 56.982 58.200 -0.043 0.000 0.931 355 S CB 3.005 66.158 63.200 -0.079 0.000 1.068 355 S HN -0.078 nan 8.310 nan 0.000 0.480 356 P HA 0.147 nan 4.420 nan 0.000 0.249 356 P C -0.075 177.217 177.300 -0.013 0.000 1.229 356 P CA 0.154 63.251 63.100 -0.005 0.000 0.788 356 P CB -0.132 31.574 31.700 0.010 0.000 1.072 357 R N -2.033 118.458 120.500 -0.015 0.000 2.752 357 R HA 0.718 5.058 4.340 -0.000 0.000 0.271 357 R C -0.961 175.335 176.300 -0.007 0.000 1.026 357 R CA -1.041 55.052 56.100 -0.012 0.000 0.901 357 R CB 0.412 30.704 30.300 -0.013 0.000 1.243 357 R HN -0.200 nan 8.270 nan 0.000 0.463 358 A N 1.023 123.846 122.820 0.006 0.000 2.520 358 A HA 0.158 4.478 4.320 -0.000 0.000 0.235 358 A C -0.119 177.463 177.584 -0.002 0.000 1.065 358 A CA 0.571 52.619 52.037 0.019 0.000 0.764 358 A CB -0.713 18.303 19.000 0.026 0.000 1.002 358 A HN 0.940 nan 8.150 nan 0.000 0.502 359 N N -0.178 118.525 118.700 0.005 0.000 2.727 359 N HA -0.164 4.576 4.740 -0.000 0.000 0.249 359 N C 0.142 175.622 175.510 -0.050 0.000 1.048 359 N CA 0.908 53.944 53.050 -0.023 0.000 0.714 359 N CB -1.208 37.254 38.487 -0.043 0.000 0.959 359 N HN 0.717 nan 8.380 nan 0.000 0.544 360 S N -0.901 114.774 115.700 -0.041 0.000 2.521 360 S HA 0.336 4.806 4.470 -0.000 0.000 0.278 360 S C 0.174 174.719 174.600 -0.091 0.000 1.140 360 S CA -0.596 57.537 58.200 -0.111 0.000 1.028 360 S CB 0.397 63.558 63.200 -0.064 0.000 1.203 360 S HN 0.385 nan 8.310 nan 0.000 0.491 361 H N 0.142 119.202 119.070 -0.016 0.000 2.948 361 H HA 0.467 5.023 4.556 0.000 0.000 0.351 361 H C 1.024 176.309 175.328 -0.071 0.000 1.079 361 H CA 1.270 57.297 56.048 -0.034 0.000 1.407 361 H CB -0.262 29.361 29.762 -0.232 0.000 1.373 361 H HN 0.988 nan 8.280 nan 0.000 0.605 362 G N 0.223 109.100 108.800 0.128 0.000 2.660 362 G HA2 0.307 4.267 3.960 -0.000 0.000 0.215 362 G HA3 0.307 4.267 3.960 -0.000 0.000 0.215 362 G C 0.261 175.244 174.900 0.139 0.000 1.345 362 G CA -0.350 44.808 45.100 0.097 0.000 0.877 362 G HN 1.581 nan 8.290 nan 0.000 0.549 363 G N -2.703 106.198 108.800 0.168 0.000 2.627 363 G HA2 0.371 4.331 3.960 -0.000 0.000 0.214 363 G HA3 0.371 4.331 3.960 -0.000 0.000 0.214 363 G C 0.890 175.836 174.900 0.076 0.000 1.331 363 G CA 1.411 46.586 45.100 0.124 0.000 0.891 363 G HN 2.618 nan 8.290 nan 0.000 0.539 364 V N -2.524 117.379 119.914 -0.018 0.000 2.814 364 V HA 0.363 4.483 4.120 -0.000 0.000 0.307 364 V C 1.254 177.358 176.094 0.015 0.000 1.089 364 V CA 0.172 62.444 62.300 -0.047 0.000 1.212 364 V CB -0.397 31.312 31.823 -0.189 0.000 0.912 364 V HN 2.536 nan 8.190 nan 0.000 0.497 365 c N 4.453 123.081 118.600 0.047 0.000 0.684 365 c HA -0.043 4.527 4.570 -0.000 0.000 0.104 365 c C -1.780 172.351 174.090 0.069 0.000 0.253 365 c CA -0.554 55.805 56.329 0.050 0.000 1.306 365 c CB -1.865 40.657 42.510 0.020 0.000 3.041 365 c HN 1.169 nan 8.230 nan 0.000 1.036 366 P HA 0.349 nan 4.420 nan 0.000 0.267 366 P C -0.679 176.732 177.300 0.184 0.000 1.205 366 P CA 0.623 63.784 63.100 0.100 0.000 0.765 366 P CB 0.665 32.292 31.700 -0.122 0.000 0.828 367 K N 2.237 122.829 120.400 0.320 0.000 2.581 367 K HA 0.562 4.882 4.320 -0.000 0.000 0.249 367 K C -0.866 175.697 176.600 -0.062 0.000 0.966 367 K CA -0.747 55.596 56.287 0.093 0.000 0.811 367 K CB 1.738 34.217 32.500 -0.036 0.000 1.223 367 K HN 0.482 nan 8.250 nan 0.000 0.438 368 A N 3.364 126.062 122.820 -0.203 0.000 2.445 368 A HA 0.349 4.669 4.320 -0.000 0.000 0.242 368 A C -1.286 175.933 177.584 -0.607 0.000 1.075 368 A CA 0.301 51.999 52.037 -0.564 0.000 0.777 368 A CB -0.029 18.745 19.000 -0.377 0.000 1.013 368 A HN 0.642 nan 8.150 nan 0.000 0.493 369 Y N 0.227 120.330 120.300 -0.327 0.000 2.329 369 Y HA 0.320 4.870 4.550 0.000 0.000 0.328 369 Y C -0.514 175.293 175.900 -0.155 0.000 0.992 369 Y CA -0.379 57.608 58.100 -0.189 0.000 1.151 369 Y CB 1.378 39.707 38.460 -0.217 0.000 1.150 369 Y HN 0.692 nan 8.280 nan 0.000 0.450 370 Y N 2.731 122.994 120.300 -0.061 0.000 2.465 370 Y HA 0.225 4.775 4.550 0.000 0.000 0.331 370 Y C 0.452 176.338 175.900 -0.024 0.000 1.102 370 Y CA 0.210 58.276 58.100 -0.057 0.000 1.358 370 Y CB 0.840 39.267 38.460 -0.054 0.000 1.213 370 Y HN 0.516 nan 8.280 nan 0.000 0.525 371 S N 8.349 123.697 115.700 -0.587 0.000 2.410 371 S HA 0.336 4.806 4.470 -0.000 0.000 0.304 371 S C -1.852 172.424 174.600 -0.540 0.000 1.095 371 S CA -1.685 56.282 58.200 -0.389 0.000 1.089 371 S CB 0.869 63.940 63.200 -0.215 0.000 0.968 371 S HN 0.617 nan 8.310 nan 0.000 0.480 372 P HA -0.077 nan 4.420 nan 0.000 0.216 372 P C 1.533 178.789 177.300 -0.073 0.000 1.153 372 P CA 0.616 63.688 63.100 -0.046 0.000 0.848 372 P CB 0.073 31.806 31.700 0.055 0.000 0.787 373 V N 0.090 119.948 119.914 -0.093 0.000 2.343 373 V HA -0.167 3.953 4.120 -0.000 0.000 0.247 373 V C 2.497 178.525 176.094 -0.111 0.000 1.051 373 V CA 2.554 64.798 62.300 -0.093 0.000 1.036 373 V CB -1.804 29.952 31.823 -0.113 0.000 0.654 373 V HN 0.193 nan 8.190 nan 0.000 0.451 374 G N -1.294 107.433 108.800 -0.123 0.000 2.650 374 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.214 374 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.214 374 G C 0.869 175.811 174.900 0.069 0.000 1.136 374 G CA 0.363 45.481 45.100 0.031 0.000 0.789 374 G HN 0.565 nan 8.290 nan 0.000 0.536 375 K N -0.867 119.466 120.400 -0.112 0.000 3.016 375 K HA -0.251 4.069 4.320 -0.000 0.000 0.262 375 K C 0.081 176.673 176.600 -0.013 0.000 1.043 375 K CA 1.396 57.672 56.287 -0.018 0.000 0.761 375 K CB -1.651 30.906 32.500 0.094 0.000 1.230 375 K HN 0.756 nan 8.250 nan 0.000 0.485 376 K N -1.674 118.554 120.400 -0.288 0.000 2.615 376 K HA 0.355 4.675 4.320 -0.000 0.000 0.291 376 K C -1.308 175.136 176.600 -0.259 0.000 1.017 376 K CA -1.172 55.055 56.287 -0.101 0.000 0.882 376 K CB 0.776 33.246 32.500 -0.050 0.000 1.522 376 K HN -0.153 nan 8.250 nan 0.000 0.412 377 N N 0.806 119.467 118.700 -0.065 0.000 2.513 377 N HA 0.289 5.029 4.740 -0.000 0.000 0.268 377 N C -0.358 174.982 175.510 -0.284 0.000 1.180 377 N CA -0.144 52.808 53.050 -0.162 0.000 0.948 377 N CB 0.305 38.694 38.487 -0.162 0.000 1.083 377 N HN 0.575 nan 8.380 nan 0.000 0.455 378 I N -1.060 119.298 120.570 -0.354 0.000 3.170 378 I HA 0.620 4.790 4.170 -0.000 0.000 0.312 378 I C -1.192 174.626 176.117 -0.497 0.000 1.085 378 I CA -0.956 60.178 61.300 -0.276 0.000 0.999 378 I CB 0.966 38.904 38.000 -0.103 0.000 1.233 378 I HN 0.230 nan 8.210 nan 0.000 0.467 379 Y N 1.264 121.559 120.300 -0.009 0.000 2.499 379 Y HA 0.638 5.188 4.550 -0.000 0.000 0.347 379 Y C 0.133 176.038 175.900 0.009 0.000 0.987 379 Y CA -0.863 57.272 58.100 0.059 0.000 1.044 379 Y CB 2.072 40.542 38.460 0.017 0.000 1.245 379 Y HN 0.422 nan 8.280 nan 0.000 0.461 380 L N 2.388 123.699 121.223 0.146 0.000 2.818 380 L HA 0.163 4.503 4.340 -0.000 0.000 0.243 380 L C 0.395 177.402 176.870 0.228 0.000 1.185 380 L CA -0.070 54.753 54.840 -0.029 0.000 0.988 380 L CB -0.196 41.563 42.059 -0.500 0.000 1.292 380 L HN 0.621 nan 8.230 nan 0.000 0.519 381 N N 0.217 119.055 118.700 0.230 0.000 3.091 381 N HA 0.017 4.757 4.740 -0.000 0.000 0.301 381 N C -0.139 175.481 175.510 0.183 0.000 1.325 381 N CA -0.070 53.093 53.050 0.188 0.000 1.143 381 N CB 0.043 38.611 38.487 0.135 0.000 1.450 381 N HN 0.222 nan 8.380 nan 0.000 0.542 382 S N -2.135 113.712 115.700 0.245 0.000 2.661 382 S HA 0.958 5.428 4.470 -0.000 0.000 0.285 382 S C -0.198 174.429 174.600 0.045 0.000 1.138 382 S CA -0.521 57.792 58.200 0.189 0.000 0.855 382 S CB 2.179 65.511 63.200 0.221 0.000 1.136 382 S HN 0.490 nan 8.310 nan 0.000 0.484 383 G N -0.369 108.377 108.800 -0.089 0.000 2.576 383 G HA2 0.618 4.578 3.960 -0.000 0.000 0.290 383 G HA3 0.618 4.578 3.960 -0.000 0.000 0.290 383 G C -1.870 172.510 174.900 -0.868 0.000 1.442 383 G CA -0.389 44.519 45.100 -0.320 0.000 0.792 383 G HN 1.568 nan 8.290 nan 0.000 0.491 384 L N -2.476 118.265 121.223 -0.802 0.000 2.424 384 L HA 0.999 5.339 4.340 -0.000 0.000 0.258 384 L C -0.563 176.039 176.870 -0.446 0.000 0.995 384 L CA -0.791 53.500 54.840 -0.915 0.000 0.821 384 L CB 1.990 43.687 42.059 -0.604 0.000 1.383 384 L HN 0.489 nan 8.230 nan 0.000 0.410 385 T N 0.839 115.194 114.554 -0.331 0.000 2.921 385 T HA 0.607 4.957 4.350 -0.000 0.000 0.297 385 T C -0.952 173.810 174.700 0.103 0.000 1.013 385 T CA -0.497 61.611 62.100 0.014 0.000 0.990 385 T CB 1.574 70.517 68.868 0.124 0.000 1.023 385 T HN 0.854 nan 8.240 nan 0.000 0.447 386 S N 1.114 116.937 115.700 0.204 0.000 2.509 386 S HA 0.511 4.981 4.470 -0.000 0.000 0.297 386 S C 1.130 175.844 174.600 0.191 0.000 1.118 386 S CA -0.493 57.812 58.200 0.176 0.000 1.074 386 S CB 0.949 64.158 63.200 0.015 0.000 1.038 386 S HN 0.834 nan 8.310 nan 0.000 0.498 387 T N 0.881 115.585 114.554 0.250 0.000 3.163 387 T HA 0.320 4.670 4.350 -0.000 0.000 0.252 387 T C 0.251 174.988 174.700 0.062 0.000 1.056 387 T CA -0.209 62.047 62.100 0.260 0.000 0.947 387 T CB -0.264 68.857 68.868 0.421 0.000 1.016 387 T HN 0.500 nan 8.240 nan 0.000 0.554 388 K N 1.188 121.417 120.400 -0.286 0.000 2.244 388 K HA 0.551 4.871 4.320 -0.000 0.000 0.260 388 K C -1.581 174.830 176.600 -0.315 0.000 0.951 388 K CA -0.731 55.234 56.287 -0.537 0.000 0.826 388 K CB 0.979 32.663 32.500 -1.359 0.000 1.108 388 K HN 0.083 nan 8.250 nan 0.000 0.433 389 N N 2.457 121.040 118.700 -0.195 0.000 2.371 389 N HA 0.212 4.952 4.740 -0.000 0.000 0.280 389 N C -1.646 173.831 175.510 -0.056 0.000 1.084 389 N CA -0.320 52.621 53.050 -0.183 0.000 0.892 389 N CB 0.556 38.997 38.487 -0.076 0.000 1.653 389 N HN 0.591 nan 8.380 nan 0.000 0.480 390 Y N 1.714 121.984 120.300 -0.051 0.000 3.001 390 Y HA -0.202 4.348 4.550 -0.000 0.000 0.207 390 Y C 1.570 177.444 175.900 -0.042 0.000 1.231 390 Y CA 1.532 59.611 58.100 -0.035 0.000 1.024 390 Y CB -1.714 36.738 38.460 -0.014 0.000 1.267 390 Y HN 0.904 nan 8.280 nan 0.000 0.501 391 G N -0.980 107.834 108.800 0.022 0.000 2.184 391 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.264 391 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.264 391 G C 0.264 175.168 174.900 0.007 0.000 0.975 391 G CA 0.590 45.687 45.100 -0.004 0.000 0.642 391 G HN 0.529 nan 8.290 nan 0.000 0.536 392 K N -0.406 120.005 120.400 0.019 0.000 2.482 392 K HA 0.586 4.906 4.320 -0.000 0.000 0.257 392 K C -0.246 176.398 176.600 0.074 0.000 0.969 392 K CA -0.664 55.658 56.287 0.059 0.000 0.842 392 K CB 1.505 34.046 32.500 0.068 0.000 1.359 392 K HN 0.027 nan 8.250 nan 0.000 0.441 393 T N 2.402 117.052 114.554 0.160 0.000 2.901 393 T HA 0.188 4.538 4.350 -0.000 0.000 0.301 393 T C 0.607 175.393 174.700 0.144 0.000 1.012 393 T CA -0.375 61.861 62.100 0.226 0.000 1.135 393 T CB -0.138 68.856 68.868 0.210 0.000 0.936 393 T HN 0.430 nan 8.240 nan 0.000 0.539 394 I N 1.027 121.685 120.570 0.148 0.000 2.945 394 I HA 0.442 4.612 4.170 -0.000 0.000 0.292 394 I C 0.064 176.265 176.117 0.141 0.000 1.093 394 I CA -1.033 60.345 61.300 0.129 0.000 1.336 394 I CB 0.366 38.442 38.000 0.127 0.000 1.435 394 I HN 0.425 nan 8.210 nan 0.000 0.593 395 L N 2.934 124.225 121.223 0.112 0.000 2.461 395 L HA 0.095 4.435 4.340 -0.000 0.000 0.272 395 L C 1.677 178.623 176.870 0.128 0.000 1.197 395 L CA -0.058 54.843 54.840 0.101 0.000 0.836 395 L CB 0.716 42.813 42.059 0.063 0.000 1.105 395 L HN 0.782 nan 8.230 nan 0.000 0.477 396 T N 0.592 115.220 114.554 0.122 0.000 2.699 396 T HA -0.224 4.126 4.350 -0.000 0.000 0.268 396 T C 1.732 176.469 174.700 0.062 0.000 1.036 396 T CA 2.026 64.186 62.100 0.101 0.000 1.147 396 T CB -0.183 68.689 68.868 0.006 0.000 0.862 396 T HN 0.698 nan 8.240 nan 0.000 0.446 397 K N 1.530 121.955 120.400 0.043 0.000 2.097 397 K HA -0.106 4.214 4.320 -0.000 0.000 0.206 397 K C 1.953 178.584 176.600 0.051 0.000 1.049 397 K CA 1.603 57.907 56.287 0.029 0.000 0.933 397 K CB -0.205 32.301 32.500 0.011 0.000 0.717 397 K HN 0.350 nan 8.250 nan 0.000 0.442 398 E N 0.891 121.134 120.200 0.072 0.000 2.106 398 E HA -0.120 4.230 4.350 -0.000 0.000 0.192 398 E C 2.163 178.835 176.600 0.121 0.000 0.984 398 E CA 1.020 57.471 56.400 0.085 0.000 0.806 398 E CB -0.140 29.612 29.700 0.087 0.000 0.750 398 E HN 0.521 nan 8.360 nan 0.000 0.458 399 A N 1.630 124.549 122.820 0.166 0.000 1.933 399 A HA -0.231 4.089 4.320 -0.000 0.000 0.218 399 A C 1.615 179.318 177.584 0.197 0.000 1.175 399 A CA 1.784 53.963 52.037 0.236 0.000 0.628 399 A CB -0.391 18.825 19.000 0.359 0.000 0.814 399 A HN 0.089 nan 8.150 nan 0.000 0.444 400 D N 0.183 120.661 120.400 0.130 0.000 2.104 400 D HA -0.141 4.499 4.640 -0.000 0.000 0.194 400 D C 1.917 178.277 176.300 0.100 0.000 0.994 400 D CA 1.120 55.178 54.000 0.097 0.000 0.830 400 D CB -0.382 40.446 40.800 0.047 0.000 0.959 400 D HN 0.456 nan 8.370 nan 0.000 0.452 401 L N 0.119 121.392 121.223 0.082 0.000 2.046 401 L HA -0.160 4.180 4.340 -0.000 0.000 0.208 401 L C 2.498 179.433 176.870 0.109 0.000 1.077 401 L CA 0.692 55.574 54.840 0.070 0.000 0.747 401 L CB -0.434 41.655 42.059 0.050 0.000 0.896 401 L HN -0.017 nan 8.230 nan 0.000 0.432 402 V N -0.604 119.382 119.914 0.121 0.000 2.270 402 V HA -0.266 3.854 4.120 -0.000 0.000 0.245 402 V C 2.559 178.770 176.094 0.195 0.000 1.043 402 V CA 2.367 64.748 62.300 0.136 0.000 1.014 402 V CB -0.791 31.114 31.823 0.136 0.000 0.645 402 V HN 0.476 nan 8.190 nan 0.000 0.447 403 T N -0.343 114.322 114.554 0.185 0.000 2.720 403 T HA -0.207 4.143 4.350 -0.000 0.000 0.268 403 T C 1.933 176.726 174.700 0.156 0.000 1.037 403 T CA 2.075 64.250 62.100 0.125 0.000 1.144 403 T CB -0.448 68.500 68.868 0.132 0.000 0.864 403 T HN 0.563 nan 8.240 nan 0.000 0.444 404 T N 0.626 115.297 114.554 0.195 0.000 2.708 404 T HA -0.153 4.197 4.350 -0.000 0.000 0.266 404 T C 1.748 176.621 174.700 0.288 0.000 1.037 404 T CA 1.748 64.007 62.100 0.265 0.000 1.146 404 T CB -0.466 68.466 68.868 0.106 0.000 0.865 404 T HN 0.641 nan 8.240 nan 0.000 0.435 405 H N 1.181 120.315 119.070 0.108 0.000 2.321 405 H HA -0.076 4.480 4.556 0.000 0.000 0.300 405 H C 2.320 177.738 175.328 0.150 0.000 1.087 405 H CA 1.638 57.743 56.048 0.095 0.000 1.319 405 H CB 0.117 29.927 29.762 0.080 0.000 1.379 405 H HN 0.161 nan 8.280 nan 0.000 0.501 406 E N 0.817 121.264 120.200 0.411 0.000 2.051 406 E HA -0.162 4.188 4.350 -0.000 0.000 0.192 406 E C 2.585 179.389 176.600 0.340 0.000 0.991 406 E CA 0.966 57.606 56.400 0.401 0.000 0.799 406 E CB -0.476 29.454 29.700 0.383 0.000 0.748 406 E HN 0.562 nan 8.360 nan 0.000 0.449 407 L N 0.511 121.916 121.223 0.303 0.000 2.127 407 L HA -0.115 4.225 4.340 -0.000 0.000 0.211 407 L C 2.454 179.623 176.870 0.498 0.000 1.089 407 L CA 1.185 56.232 54.840 0.345 0.000 0.757 407 L CB -0.858 41.311 42.059 0.183 0.000 0.899 407 L HN 0.205 nan 8.230 nan 0.000 0.434 408 G N -1.048 108.030 108.800 0.463 0.000 2.446 408 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.217 408 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.217 408 G C 1.361 176.395 174.900 0.224 0.000 1.168 408 G CA 0.506 45.851 45.100 0.408 0.000 0.771 408 G HN 0.355 nan 8.290 nan 0.000 0.551 409 H N 0.643 119.833 119.070 0.200 0.000 2.353 409 H HA -0.043 4.513 4.556 -0.000 0.000 0.300 409 H C 2.611 178.040 175.328 0.168 0.000 1.090 409 H CA 1.392 57.515 56.048 0.125 0.000 1.327 409 H CB -0.504 29.304 29.762 0.076 0.000 1.383 409 H HN 0.445 nan 8.280 nan 0.000 0.508 410 N N -0.018 118.894 118.700 0.353 0.000 2.104 410 N HA -0.154 4.586 4.740 -0.000 0.000 0.190 410 N C 1.165 176.800 175.510 0.208 0.000 1.024 410 N CA 0.724 53.936 53.050 0.270 0.000 0.853 410 N CB -0.173 38.482 38.487 0.280 0.000 1.008 410 N HN 0.099 nan 8.380 nan 0.000 0.424 411 F N -0.216 119.801 119.950 0.111 0.000 2.802 411 F HA 0.135 4.662 4.527 -0.000 0.000 0.300 411 F C 1.840 177.620 175.800 -0.033 0.000 1.168 411 F CA 0.660 58.678 58.000 0.030 0.000 1.433 411 F CB 0.082 39.078 39.000 -0.007 0.000 1.115 411 F HN 0.119 nan 8.300 nan 0.000 0.582 412 G N -0.620 108.272 108.800 0.152 0.000 2.184 412 G HA2 -0.074 3.886 3.960 -0.000 0.000 0.206 412 G HA3 -0.074 3.886 3.960 -0.000 0.000 0.206 412 G C 0.356 175.311 174.900 0.091 0.000 0.995 412 G CA -0.281 44.868 45.100 0.083 0.000 0.651 412 G HN 0.569 nan 8.290 nan 0.000 0.511 413 A N 0.514 123.400 122.820 0.110 0.000 2.371 413 A HA 0.660 4.980 4.320 -0.000 0.000 0.257 413 A C 0.651 178.318 177.584 0.138 0.000 1.089 413 A CA 0.647 52.738 52.037 0.089 0.000 0.794 413 A CB 0.323 19.364 19.000 0.069 0.000 1.029 413 A HN 0.948 nan 8.150 nan 0.000 0.488 414 E N 1.442 121.708 120.200 0.111 0.000 2.405 414 E HA 0.406 4.756 4.350 -0.000 0.000 0.249 414 E C -0.792 175.889 176.600 0.135 0.000 1.028 414 E CA -0.782 55.684 56.400 0.110 0.000 0.897 414 E CB 0.366 30.097 29.700 0.053 0.000 1.262 414 E HN 0.781 nan 8.360 nan 0.000 0.442 415 H N -0.084 119.084 119.070 0.164 0.000 2.707 415 H HA 0.077 4.632 4.556 -0.000 0.000 0.359 415 H C -0.363 175.016 175.328 0.084 0.000 1.113 415 H CA -0.668 55.448 56.048 0.114 0.000 1.422 415 H CB 0.669 30.496 29.762 0.107 0.000 1.443 415 H HN 0.375 nan 8.280 nan 0.000 0.591 416 D N 2.714 123.257 120.400 0.239 0.000 2.361 416 D HA 0.060 4.700 4.640 -0.000 0.000 0.239 416 D C -2.073 174.302 176.300 0.125 0.000 1.200 416 D CA -1.242 52.875 54.000 0.196 0.000 0.915 416 D CB 0.397 41.368 40.800 0.285 0.000 1.170 416 D HN 0.357 nan 8.370 nan 0.000 0.444 417 P HA 0.070 nan 4.420 nan 0.000 0.271 417 P C -0.252 177.103 177.300 0.091 0.000 1.218 417 P CA -0.341 62.814 63.100 0.090 0.000 0.780 417 P CB 0.508 32.272 31.700 0.106 0.000 0.901 418 D N 0.492 120.905 120.400 0.022 0.000 2.354 418 D HA 0.363 5.003 4.640 -0.000 0.000 0.247 418 D C 0.886 177.305 176.300 0.198 0.000 1.138 418 D CA 0.064 54.106 54.000 0.070 0.000 0.958 418 D CB 0.631 41.414 40.800 -0.029 0.000 1.144 418 D HN 0.578 nan 8.370 nan 0.000 0.458 419 G N -0.142 108.821 108.800 0.273 0.000 2.527 419 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.262 419 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.262 419 G C -0.845 174.120 174.900 0.108 0.000 1.153 419 G CA 0.260 45.450 45.100 0.150 0.000 0.954 419 G HN 0.811 nan 8.290 nan 0.000 0.552 420 L N 1.023 122.290 121.223 0.074 0.000 2.349 420 L HA 0.906 5.246 4.340 -0.000 0.000 0.278 420 L C 0.255 177.163 176.870 0.062 0.000 0.996 420 L CA 0.867 55.735 54.840 0.047 0.000 0.825 420 L CB 1.121 43.192 42.059 0.021 0.000 1.243 420 L HN 2.191 nan 8.230 nan 0.000 0.412 421 A N 3.462 126.325 122.820 0.072 0.000 2.536 421 A HA 0.389 4.709 4.320 -0.000 0.000 0.293 421 A C 0.462 178.099 177.584 0.088 0.000 1.119 421 A CA 0.102 52.186 52.037 0.079 0.000 0.654 421 A CB 0.667 19.725 19.000 0.096 0.000 1.291 421 A HN 0.765 nan 8.150 nan 0.000 0.439 422 E N -0.583 119.669 120.200 0.087 0.000 2.118 422 E HA -0.201 4.149 4.350 -0.000 0.000 0.195 422 E C 0.899 177.592 176.600 0.156 0.000 0.992 422 E CA 2.097 58.555 56.400 0.097 0.000 0.804 422 E CB -0.182 29.562 29.700 0.074 0.000 0.741 422 E HN 0.599 nan 8.360 nan 0.000 0.458 423 c N 0.416 119.116 118.600 0.167 0.000 2.625 423 c HA 0.535 5.105 4.570 -0.000 0.000 0.285 423 c C 0.705 174.996 174.090 0.334 0.000 1.279 423 c CA 0.112 56.590 56.329 0.247 0.000 1.698 423 c CB -0.703 41.912 42.510 0.175 0.000 1.821 423 c HN 0.409 nan 8.230 nan 0.000 0.600 424 A N 0.959 123.913 122.820 0.224 0.000 3.409 424 A HA 0.534 4.854 4.320 -0.000 0.000 0.282 424 A C -2.932 174.655 177.584 0.004 0.000 1.064 424 A CA -0.639 51.483 52.037 0.142 0.000 0.889 424 A CB 0.150 19.300 19.000 0.250 0.000 1.251 424 A HN 0.181 nan 8.150 nan 0.000 0.538 425 P HA 0.128 nan 4.420 nan 0.000 0.270 425 P C 0.072 177.276 177.300 -0.161 0.000 1.223 425 P CA -0.068 62.971 63.100 -0.103 0.000 0.785 425 P CB 0.635 32.241 31.700 -0.157 0.000 0.923 426 N N -0.226 118.402 118.700 -0.121 0.000 2.347 426 N HA 0.001 4.741 4.740 -0.000 0.000 0.253 426 N C 1.016 176.420 175.510 -0.176 0.000 1.274 426 N CA -0.192 52.777 53.050 -0.134 0.000 0.941 426 N CB -0.181 38.257 38.487 -0.083 0.000 1.200 426 N HN 0.454 nan 8.380 nan 0.000 0.514 427 E N -0.691 119.399 120.200 -0.182 0.000 2.118 427 E HA -0.255 4.095 4.350 -0.000 0.000 0.195 427 E C 0.171 176.705 176.600 -0.110 0.000 0.992 427 E CA 1.615 57.901 56.400 -0.191 0.000 0.804 427 E CB -0.163 29.449 29.700 -0.146 0.000 0.741 427 E HN 0.689 nan 8.360 nan 0.000 0.458 428 D N 0.033 120.384 120.400 -0.081 0.000 2.264 428 D HA -0.140 4.500 4.640 -0.000 0.000 0.208 428 D C 1.354 177.621 176.300 -0.054 0.000 0.966 428 D CA 0.677 54.645 54.000 -0.053 0.000 0.864 428 D CB 0.053 40.829 40.800 -0.040 0.000 0.933 428 D HN 0.134 nan 8.370 nan 0.000 0.499 429 Q N -0.521 119.233 119.800 -0.076 0.000 2.280 429 Q HA 0.278 4.618 4.340 -0.000 0.000 0.201 429 Q C 1.160 177.097 176.000 -0.104 0.000 0.890 429 Q CA 0.492 56.252 55.803 -0.071 0.000 0.947 429 Q CB 1.365 30.066 28.738 -0.061 0.000 1.081 429 Q HN 0.389 nan 8.270 nan 0.000 0.502 430 G N -0.405 108.321 108.800 -0.124 0.000 2.192 430 G HA2 -0.075 3.885 3.960 -0.000 0.000 0.193 430 G HA3 -0.075 3.885 3.960 -0.000 0.000 0.193 430 G C 0.530 175.299 174.900 -0.219 0.000 0.999 430 G CA -0.046 44.973 45.100 -0.135 0.000 0.659 430 G HN 0.742 nan 8.290 nan 0.000 0.503 431 G N -0.163 108.451 108.800 -0.309 0.000 2.725 431 G HA2 0.189 4.149 3.960 -0.000 0.000 0.220 431 G HA3 0.189 4.149 3.960 -0.000 0.000 0.220 431 G C -0.065 174.535 174.900 -0.501 0.000 1.357 431 G CA 0.071 44.903 45.100 -0.446 0.000 0.866 431 G HN 0.919 nan 8.290 nan 0.000 0.548 432 K N -0.556 119.536 120.400 -0.514 0.000 2.180 432 K HA 0.473 4.793 4.320 -0.000 0.000 0.251 432 K C 0.013 176.379 176.600 -0.390 0.000 1.014 432 K CA -0.090 55.905 56.287 -0.486 0.000 0.913 432 K CB 0.137 32.215 32.500 -0.704 0.000 1.008 432 K HN 0.433 nan 8.250 nan 0.000 0.490 433 Y N -0.621 119.670 120.300 -0.016 0.000 2.392 433 Y HA 0.048 4.598 4.550 -0.000 0.000 0.323 433 Y C 1.771 177.693 175.900 0.036 0.000 1.291 433 Y CA -0.433 57.670 58.100 0.004 0.000 1.345 433 Y CB 0.555 39.039 38.460 0.040 0.000 1.320 433 Y HN 0.298 nan 8.280 nan 0.000 0.518 434 V N 1.505 121.502 119.914 0.138 0.000 2.568 434 V HA -0.242 3.878 4.120 -0.000 0.000 0.253 434 V C 1.442 177.669 176.094 0.221 0.000 1.072 434 V CA 1.795 64.117 62.300 0.035 0.000 1.084 434 V CB -0.331 31.320 31.823 -0.286 0.000 0.676 434 V HN 0.689 nan 8.190 nan 0.000 0.469 435 M N -0.852 118.870 119.600 0.203 0.000 2.568 435 M HA 0.159 4.639 4.480 -0.000 0.000 0.226 435 M C 0.362 176.840 176.300 0.298 0.000 1.148 435 M CA -0.590 54.824 55.300 0.189 0.000 1.007 435 M CB -1.422 31.250 32.600 0.119 0.000 1.651 435 M HN 0.396 nan 8.290 nan 0.000 0.488 436 Y N 3.739 124.143 120.300 0.174 0.000 2.578 436 Y HA 0.043 4.593 4.550 -0.000 0.000 0.339 436 Y C -1.216 174.660 175.900 -0.040 0.000 1.231 436 Y CA -0.844 57.304 58.100 0.079 0.000 1.461 436 Y CB 0.571 39.055 38.460 0.040 0.000 1.323 436 Y HN 0.099 nan 8.280 nan 0.000 0.590 437 P HA 0.017 nan 4.420 nan 0.000 0.236 437 P C -0.405 176.670 177.300 -0.375 0.000 1.177 437 P CA 1.272 63.943 63.100 -0.714 0.000 0.773 437 P CB 0.449 31.828 31.700 -0.534 0.000 0.878 438 I N 0.128 120.593 120.570 -0.176 0.000 2.406 438 I HA 0.379 4.549 4.170 -0.000 0.000 0.290 438 I C 0.150 176.320 176.117 0.088 0.000 0.999 438 I CA -1.230 60.081 61.300 0.018 0.000 1.124 438 I CB 2.123 40.202 38.000 0.132 0.000 1.289 438 I HN -0.205 nan 8.210 nan 0.000 0.441 439 A N 7.455 130.289 122.820 0.024 0.000 3.015 439 A HA 0.604 4.924 4.320 -0.000 0.000 0.293 439 A C -0.349 177.278 177.584 0.072 0.000 1.572 439 A CA -0.213 51.839 52.037 0.026 0.000 1.274 439 A CB -0.356 18.634 19.000 -0.017 0.000 1.156 439 A HN 0.464 nan 8.150 nan 0.000 0.562 440 V N 0.895 120.860 119.914 0.085 0.000 2.971 440 V HA 0.559 4.679 4.120 -0.000 0.000 0.309 440 V C 0.595 176.733 176.094 0.073 0.000 1.130 440 V CA 0.026 62.374 62.300 0.080 0.000 0.964 440 V CB 1.705 33.576 31.823 0.079 0.000 1.029 440 V HN 1.593 nan 8.190 nan 0.000 0.427 441 S N 1.665 117.400 115.700 0.058 0.000 3.484 441 S HA -0.144 4.326 4.470 -0.000 0.000 0.384 441 S C 0.695 175.329 174.600 0.056 0.000 0.932 441 S CA 0.581 58.810 58.200 0.048 0.000 1.293 441 S CB -1.353 61.894 63.200 0.078 0.000 0.919 441 S HN 2.297 nan 8.310 nan 0.000 0.540 442 G N 1.690 110.507 108.800 0.027 0.000 3.455 442 G HA2 0.432 4.392 3.960 -0.000 0.000 0.250 442 G HA3 0.432 4.392 3.960 -0.000 0.000 0.250 442 G C 0.272 175.147 174.900 -0.040 0.000 1.071 442 G CA -0.077 45.038 45.100 0.025 0.000 1.812 442 G HN 0.916 nan 8.290 nan 0.000 0.643 443 D N -1.940 118.361 120.400 -0.165 0.000 2.650 443 D HA 0.161 4.801 4.640 -0.000 0.000 0.265 443 D C 0.086 176.155 176.300 -0.385 0.000 1.339 443 D CA -0.550 53.291 54.000 -0.264 0.000 0.816 443 D CB -0.051 40.579 40.800 -0.283 0.000 1.091 443 D HN 0.396 nan 8.370 nan 0.000 0.483 444 H N -0.421 118.608 119.070 -0.069 0.000 2.573 444 H HA 0.315 4.871 4.556 -0.000 0.000 0.351 444 H C 0.943 176.217 175.328 -0.089 0.000 1.163 444 H CA -0.901 55.096 56.048 -0.086 0.000 1.205 444 H CB 2.124 31.815 29.762 -0.118 0.000 1.605 444 H HN -0.102 nan 8.280 nan 0.000 0.525 445 E N 1.204 121.427 120.200 0.038 0.000 2.070 445 E HA -0.276 4.074 4.350 -0.000 0.000 0.197 445 E C 0.804 177.385 176.600 -0.033 0.000 1.004 445 E CA 1.540 57.934 56.400 -0.011 0.000 0.805 445 E CB 0.114 29.803 29.700 -0.017 0.000 0.744 445 E HN 0.526 nan 8.360 nan 0.000 0.451 446 N N 0.564 119.208 118.700 -0.093 0.000 2.457 446 N HA -0.066 4.674 4.740 -0.000 0.000 0.180 446 N C 1.046 176.498 175.510 -0.095 0.000 1.050 446 N CA 0.626 53.579 53.050 -0.162 0.000 0.906 446 N CB -0.379 37.761 38.487 -0.577 0.000 0.968 446 N HN 0.319 nan 8.380 nan 0.000 0.445 447 N N 1.025 119.684 118.700 -0.068 0.000 2.205 447 N HA -0.182 4.558 4.740 -0.000 0.000 0.186 447 N C 1.377 176.872 175.510 -0.025 0.000 1.015 447 N CA 0.953 53.986 53.050 -0.030 0.000 0.862 447 N CB -0.013 38.481 38.487 0.012 0.000 0.986 447 N HN 0.512 nan 8.380 nan 0.000 0.429 448 K N -0.385 119.992 120.400 -0.038 0.000 2.426 448 K HA 0.114 4.434 4.320 -0.000 0.000 0.193 448 K C 0.402 176.904 176.600 -0.164 0.000 1.028 448 K CA 0.348 56.589 56.287 -0.078 0.000 1.047 448 K CB 0.325 32.796 32.500 -0.049 0.000 0.821 448 K HN 0.025 nan 8.250 nan 0.000 0.513 449 M N 0.845 120.390 119.600 -0.092 0.000 2.573 449 M HA 0.346 4.826 4.480 -0.000 0.000 0.309 449 M C -0.488 175.711 176.300 -0.168 0.000 1.202 449 M CA -0.819 54.414 55.300 -0.111 0.000 0.975 449 M CB 0.480 33.126 32.600 0.076 0.000 1.600 449 M HN -0.166 nan 8.290 nan 0.000 0.479 450 F N 0.458 120.332 119.950 -0.127 0.000 2.385 450 F HA 0.305 4.832 4.527 0.000 0.000 0.336 450 F C 1.232 176.706 175.800 -0.543 0.000 1.100 450 F CA -0.233 57.642 58.000 -0.208 0.000 1.116 450 F CB 1.014 39.889 39.000 -0.208 0.000 1.166 450 F HN 0.613 nan 8.300 nan 0.000 0.511 451 S N 1.982 117.444 115.700 -0.397 0.000 2.634 451 S HA 0.120 4.590 4.470 -0.000 0.000 0.261 451 S C 0.897 175.310 174.600 -0.311 0.000 1.271 451 S CA -0.736 56.966 58.200 -0.830 0.000 0.985 451 S CB 0.826 63.877 63.200 -0.248 0.000 0.968 451 S HN 0.627 nan 8.310 nan 0.000 0.568 452 Q N -0.131 119.526 119.800 -0.240 0.000 2.124 452 Q HA -0.069 4.271 4.340 -0.000 0.000 0.202 452 Q C 2.499 178.494 176.000 -0.008 0.000 0.977 452 Q CA 1.369 57.119 55.803 -0.088 0.000 0.850 452 Q CB -1.229 27.479 28.738 -0.050 0.000 0.901 452 Q HN 0.821 nan 8.270 nan 0.000 0.429 453 c N 0.480 119.089 118.600 0.016 0.000 2.432 453 c HA -0.086 4.484 4.570 -0.000 0.000 0.277 453 c C 2.998 177.135 174.090 0.078 0.000 1.249 453 c CA 1.018 57.383 56.329 0.059 0.000 1.725 453 c CB -0.984 41.577 42.510 0.085 0.000 2.028 453 c HN 0.481 nan 8.230 nan 0.000 0.477 454 S N 0.497 116.256 115.700 0.098 0.000 2.382 454 S HA -0.166 4.304 4.470 -0.000 0.000 0.228 454 S C 1.820 176.484 174.600 0.107 0.000 1.027 454 S CA 1.332 59.606 58.200 0.124 0.000 0.991 454 S CB -0.235 63.127 63.200 0.270 0.000 0.823 454 S HN 0.637 nan 8.310 nan 0.000 0.469 455 K N 1.220 121.695 120.400 0.126 0.000 2.057 455 K HA -0.144 4.176 4.320 -0.000 0.000 0.207 455 K C 2.443 179.183 176.600 0.233 0.000 1.049 455 K CA 1.280 57.715 56.287 0.246 0.000 0.931 455 K CB -0.179 32.382 32.500 0.103 0.000 0.714 455 K HN 0.368 nan 8.250 nan 0.000 0.440 456 Q N 0.529 120.415 119.800 0.143 0.000 2.061 456 Q HA -0.175 4.165 4.340 -0.000 0.000 0.204 456 Q C 1.873 177.948 176.000 0.125 0.000 0.984 456 Q CA 2.085 57.975 55.803 0.145 0.000 0.846 456 Q CB 0.051 28.844 28.738 0.091 0.000 0.902 456 Q HN 0.171 nan 8.270 nan 0.000 0.421 457 S N 0.488 116.238 115.700 0.083 0.000 2.355 457 S HA -0.093 4.377 4.470 -0.000 0.000 0.222 457 S C 1.879 176.485 174.600 0.009 0.000 1.031 457 S CA 1.240 59.465 58.200 0.041 0.000 0.993 457 S CB -0.218 63.007 63.200 0.042 0.000 0.859 457 S HN 0.386 nan 8.310 nan 0.000 0.453 458 I N 0.248 120.816 120.570 -0.004 0.000 2.315 458 I HA -0.176 3.994 4.170 -0.000 0.000 0.248 458 I C 2.295 178.321 176.117 -0.152 0.000 1.117 458 I CA 1.138 62.348 61.300 -0.149 0.000 1.404 458 I CB -0.339 37.404 38.000 -0.428 0.000 1.071 458 I HN 0.255 nan 8.210 nan 0.000 0.419 459 Y N 2.239 122.466 120.300 -0.122 0.000 2.207 459 Y HA -0.253 4.297 4.550 -0.000 0.000 0.287 459 Y C 2.392 178.212 175.900 -0.134 0.000 1.156 459 Y CA 1.419 59.475 58.100 -0.073 0.000 1.182 459 Y CB -0.345 38.144 38.460 0.049 0.000 0.979 459 Y HN 0.048 nan 8.280 nan 0.000 0.521 460 K N -0.985 119.322 120.400 -0.155 0.000 2.026 460 K HA -0.156 4.164 4.320 -0.000 0.000 0.208 460 K C 2.036 178.491 176.600 -0.242 0.000 1.048 460 K CA 1.947 58.093 56.287 -0.236 0.000 0.929 460 K CB -0.455 31.968 32.500 -0.130 0.000 0.713 460 K HN 0.256 nan 8.250 nan 0.000 0.439 461 T N 2.062 116.497 114.554 -0.198 0.000 2.580 461 T HA -0.170 4.180 4.350 -0.000 0.000 0.265 461 T C 1.964 176.469 174.700 -0.326 0.000 1.063 461 T CA 1.474 63.438 62.100 -0.225 0.000 1.170 461 T CB -0.315 68.443 68.868 -0.184 0.000 0.863 461 T HN 0.143 nan 8.240 nan 0.000 0.418 462 I N 1.541 121.892 120.570 -0.365 0.000 2.194 462 I HA -0.242 3.928 4.170 -0.000 0.000 0.246 462 I C 3.182 179.064 176.117 -0.391 0.000 1.093 462 I CA 1.952 62.962 61.300 -0.482 0.000 1.355 462 I CB -0.665 36.990 38.000 -0.575 0.000 1.046 462 I HN 0.424 nan 8.210 nan 0.000 0.413 463 E N 0.091 120.089 120.200 -0.337 0.000 2.204 463 E HA -0.193 4.157 4.350 -0.000 0.000 0.195 463 E C 2.145 178.595 176.600 -0.249 0.000 0.990 463 E CA 1.841 58.059 56.400 -0.303 0.000 0.821 463 E CB -0.562 28.856 29.700 -0.471 0.000 0.750 463 E HN 0.587 nan 8.360 nan 0.000 0.477 464 S N -0.665 114.874 115.700 -0.270 0.000 2.499 464 S HA 0.135 4.605 4.470 -0.000 0.000 0.225 464 S C 1.927 176.378 174.600 -0.249 0.000 1.050 464 S CA 0.628 58.694 58.200 -0.222 0.000 0.928 464 S CB 0.281 63.367 63.200 -0.189 0.000 0.803 464 S HN 0.484 nan 8.310 nan 0.000 0.506 465 K N 1.516 121.701 120.400 -0.360 0.000 2.323 465 K HA 0.347 4.667 4.320 -0.000 0.000 0.197 465 K C 2.135 178.345 176.600 -0.651 0.000 1.043 465 K CA 0.586 56.618 56.287 -0.424 0.000 0.997 465 K CB -0.066 32.202 32.500 -0.386 0.000 0.807 465 K HN 0.252 nan 8.250 nan 0.000 0.497 466 A N 1.113 123.400 122.820 -0.888 0.000 1.902 466 A HA -0.213 4.107 4.320 -0.000 0.000 0.217 466 A C 2.170 179.615 177.584 -0.232 0.000 1.181 466 A CA 1.499 53.009 52.037 -0.878 0.000 0.623 466 A CB -0.620 18.130 19.000 -0.417 0.000 0.818 466 A HN 0.129 nan 8.150 nan 0.000 0.443 467 Q N -1.081 118.623 119.800 -0.160 0.000 2.124 467 Q HA -0.193 4.147 4.340 -0.000 0.000 0.202 467 Q C 2.240 178.209 176.000 -0.050 0.000 0.977 467 Q CA 1.774 57.541 55.803 -0.059 0.000 0.850 467 Q CB -0.412 28.291 28.738 -0.057 0.000 0.901 467 Q HN 0.944 nan 8.270 nan 0.000 0.429 468 E N -1.176 118.968 120.200 -0.093 0.000 2.072 468 E HA -0.139 4.211 4.350 -0.000 0.000 0.190 468 E C 1.803 178.400 176.600 -0.006 0.000 0.982 468 E CA 1.581 57.947 56.400 -0.057 0.000 0.803 468 E CB 0.069 29.720 29.700 -0.082 0.000 0.755 468 E HN 0.683 nan 8.360 nan 0.000 0.453 469 c N -1.050 117.570 118.600 0.033 0.000 4.095 469 c HA 0.469 5.039 4.570 -0.000 0.000 0.327 469 c C -0.012 174.250 174.090 0.288 0.000 1.811 469 c CA -0.985 55.420 56.329 0.126 0.000 1.785 469 c CB -0.900 41.672 42.510 0.104 0.000 3.120 469 c HN 0.045 nan 8.230 nan 0.000 0.621 470 F N 3.257 123.209 119.950 0.003 0.000 2.418 470 F HA 0.587 5.114 4.527 -0.000 0.000 0.341 470 F C 0.792 176.615 175.800 0.038 0.000 1.120 470 F CA 0.226 58.249 58.000 0.037 0.000 1.232 470 F CB 0.511 39.571 39.000 0.100 0.000 1.175 470 F HN 0.380 nan 8.300 nan 0.000 0.569 471 Q N 0.290 120.204 119.800 0.190 0.000 2.814 471 Q HA 0.383 4.723 4.340 -0.000 0.000 0.283 471 Q C -0.833 175.212 176.000 0.075 0.000 1.071 471 Q CA -1.111 54.754 55.803 0.104 0.000 0.849 471 Q CB 1.872 30.642 28.738 0.053 0.000 1.437 471 Q HN 0.525 nan 8.270 nan 0.000 0.492 472 E N 0.686 120.913 120.200 0.045 0.000 2.374 472 E HA 0.145 4.495 4.350 -0.000 0.000 0.260 472 E C -0.349 176.256 176.600 0.008 0.000 1.101 472 E CA -0.244 56.169 56.400 0.023 0.000 0.907 472 E CB 0.787 30.497 29.700 0.017 0.000 1.014 472 E HN 0.214 nan 8.360 nan 0.000 0.427 473 R N 0.000 120.498 120.500 -0.003 0.000 2.786 473 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 473 R CA 0.000 56.096 56.100 -0.007 0.000 0.921 473 R CB 0.000 30.294 30.300 -0.010 0.000 0.687 473 R HN 0.000 nan 8.270 nan 0.000 0.535