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 2ddf_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 0.000 177.285 177.300 -0.025 0.000 1.155 220 P CA 0.000 63.133 63.100 0.054 0.000 0.800 220 P CB 0.000 nan 31.700 nan 0.000 0.726 221 M N -0.123 119.482 119.600 0.008 0.000 2.236 221 M HA 0.189 4.669 4.480 0.000 0.000 0.266 221 M C 1.839 178.138 176.300 -0.001 0.000 1.070 221 M CA 1.799 57.094 55.300 -0.009 0.000 1.137 221 M CB 0.205 32.810 32.600 0.009 0.000 1.378 221 M HN 0.268 nan 8.290 nan 0.000 0.426 222 K N 2.368 122.802 120.400 0.057 0.000 2.083 222 K HA 0.093 4.413 4.320 0.000 0.000 0.246 222 K C -0.068 176.660 176.600 0.214 0.000 1.160 222 K CA 0.094 56.464 56.287 0.138 0.000 1.060 222 K CB -1.934 30.667 32.500 0.168 0.000 1.417 222 K HN 0.774 nan 8.250 nan 0.000 0.329 223 N N -1.186 117.531 118.700 0.029 0.000 2.171 223 N HA 0.021 4.761 4.740 0.000 0.000 0.212 223 N C -0.413 175.061 175.510 -0.060 0.000 1.184 223 N CA -0.376 52.567 53.050 -0.178 0.000 0.888 223 N CB 0.925 39.041 38.487 -0.618 0.000 1.038 223 N HN 0.205 nan 8.380 nan 0.000 0.517 224 T N 0.880 115.366 114.554 -0.114 0.000 2.841 224 T HA 0.237 4.587 4.350 0.000 0.000 0.285 224 T C -1.063 173.315 174.700 -0.536 0.000 0.991 224 T CA -0.506 61.437 62.100 -0.262 0.000 0.966 224 T CB 1.852 70.642 68.868 -0.130 0.000 0.962 224 T HN 0.223 nan 8.240 nan 0.000 0.438 225 c N 6.195 124.366 118.600 -0.716 0.000 2.256 225 c HA 0.420 4.990 4.570 0.000 0.000 0.333 225 c C 0.306 174.255 174.090 -0.235 0.000 1.183 225 c CA -0.993 54.963 56.329 -0.622 0.000 1.692 225 c CB -1.263 40.847 42.510 -0.666 0.000 2.274 225 c HN 0.643 nan 8.230 nan 0.000 0.509 226 K N 5.884 126.200 120.400 -0.141 0.000 2.350 226 K HA 0.410 4.730 4.320 0.000 0.000 0.279 226 K C -0.409 176.172 176.600 -0.030 0.000 1.027 226 K CA 0.168 56.416 56.287 -0.065 0.000 0.969 226 K CB 0.790 33.267 32.500 -0.039 0.000 0.954 226 K HN 0.718 nan 8.250 nan 0.000 0.474 227 L N 3.007 124.230 121.223 -0.001 0.000 2.329 227 L HA 0.390 4.731 4.340 0.000 0.000 0.279 227 L C -0.247 176.659 176.870 0.061 0.000 1.014 227 L CA -1.365 53.501 54.840 0.043 0.000 0.814 227 L CB 1.284 43.384 42.059 0.068 0.000 1.257 227 L HN 0.306 nan 8.230 nan 0.000 0.424 228 L N 3.893 125.165 121.223 0.082 0.000 2.260 228 L HA 0.434 4.774 4.340 0.000 0.000 0.289 228 L C -0.565 176.410 176.870 0.175 0.000 1.057 228 L CA 0.067 54.969 54.840 0.104 0.000 0.811 228 L CB 1.285 43.392 42.059 0.080 0.000 1.184 228 L HN 0.291 nan 8.230 nan 0.000 0.429 229 V N 6.281 126.301 119.914 0.176 0.000 2.398 229 V HA 0.500 4.620 4.120 0.000 0.000 0.286 229 V C -0.342 175.882 176.094 0.217 0.000 1.026 229 V CA -0.549 61.899 62.300 0.247 0.000 0.868 229 V CB 1.780 33.728 31.823 0.208 0.000 0.982 229 V HN 0.542 nan 8.190 nan 0.000 0.443 230 V N 4.292 124.356 119.914 0.249 0.000 2.487 230 V HA 0.762 4.882 4.120 0.000 0.000 0.298 230 V C 0.228 176.414 176.094 0.153 0.000 1.028 230 V CA -0.641 61.783 62.300 0.206 0.000 0.860 230 V CB 1.733 33.727 31.823 0.284 0.000 0.991 230 V HN 0.934 nan 8.190 nan 0.000 0.427 231 A N 3.746 126.646 122.820 0.134 0.000 2.271 231 A HA 0.729 5.049 4.320 0.000 0.000 0.317 231 A C -0.184 177.528 177.584 0.214 0.000 1.245 231 A CA -0.628 51.470 52.037 0.103 0.000 0.857 231 A CB 0.511 19.590 19.000 0.131 0.000 1.175 231 A HN 0.911 nan 8.150 nan 0.000 0.512 232 D N 1.414 121.956 120.400 0.237 0.000 2.411 232 D HA 0.017 4.657 4.640 0.000 0.000 0.251 232 D C 1.331 177.773 176.300 0.237 0.000 1.201 232 D CA -0.005 54.146 54.000 0.251 0.000 0.996 232 D CB 0.115 41.057 40.800 0.236 0.000 1.101 232 D HN 0.692 nan 8.370 nan 0.000 0.504 233 H N 0.325 119.508 119.070 0.188 0.000 2.422 233 H HA -0.090 4.466 4.556 0.000 0.000 0.298 233 H C 1.414 176.876 175.328 0.224 0.000 1.098 233 H CA 1.225 57.383 56.048 0.183 0.000 1.315 233 H CB -0.158 29.669 29.762 0.108 0.000 1.382 233 H HN 0.374 nan 8.280 nan 0.000 0.523 234 R N -0.192 120.088 120.500 -0.366 0.000 2.070 234 R HA -0.081 4.259 4.340 0.000 0.000 0.233 234 R C 2.420 178.839 176.300 0.200 0.000 1.137 234 R CA 1.604 57.708 56.100 0.007 0.000 0.945 234 R CB -0.588 29.762 30.300 0.084 0.000 0.845 234 R HN 0.236 nan 8.270 nan 0.000 0.430 235 F N 0.460 120.470 119.950 0.101 0.000 2.095 235 F HA -0.298 4.229 4.527 0.000 0.000 0.298 235 F C 2.293 178.094 175.800 0.003 0.000 1.104 235 F CA 1.613 59.659 58.000 0.077 0.000 1.232 235 F CB -0.442 38.631 39.000 0.122 0.000 0.987 235 F HN 0.013 nan 8.300 nan 0.000 0.475 236 Y N 0.987 121.366 120.300 0.131 0.000 2.114 236 Y HA -0.302 4.248 4.550 0.000 0.000 0.282 236 Y C 2.639 178.439 175.900 -0.167 0.000 1.165 236 Y CA 3.121 61.231 58.100 0.017 0.000 1.148 236 Y CB -1.050 37.452 38.460 0.070 0.000 0.972 236 Y HN 0.010 nan 8.280 nan 0.000 0.504 237 R N -0.738 119.600 120.500 -0.270 0.000 2.057 237 R HA -0.110 4.230 4.340 0.000 0.000 0.229 237 R C 2.068 177.952 176.300 -0.693 0.000 1.136 237 R CA 2.014 57.761 56.100 -0.588 0.000 0.952 237 R CB -2.115 27.754 30.300 -0.719 0.000 0.848 237 R HN 0.644 nan 8.270 nan 0.000 0.430 238 Y N -0.668 119.386 120.300 -0.410 0.000 2.510 238 Y HA 0.260 4.810 4.550 0.000 0.000 0.273 238 Y C 2.213 177.615 175.900 -0.830 0.000 1.119 238 Y CA 0.553 58.267 58.100 -0.642 0.000 1.286 238 Y CB 0.579 38.494 38.460 -0.908 0.000 1.061 238 Y HN 0.067 nan 8.280 nan 0.000 0.542 239 M N -1.847 117.303 119.600 -0.750 0.000 2.638 239 M HA 0.313 4.794 4.480 0.000 0.000 0.256 239 M C 1.780 177.694 176.300 -0.643 0.000 1.282 239 M CA 0.777 55.550 55.300 -0.878 0.000 1.155 239 M CB -0.461 31.146 32.600 -1.654 0.000 1.345 239 M HN 0.230 nan 8.290 nan 0.000 0.523 240 G N 0.031 108.506 108.800 -0.542 0.000 3.284 240 G HA2 0.277 4.237 3.960 0.000 0.000 0.236 240 G HA3 0.277 4.237 3.960 0.000 0.000 0.236 240 G C 0.947 175.633 174.900 -0.358 0.000 1.158 240 G CA 0.535 45.428 45.100 -0.344 0.000 0.774 240 G HN 0.566 nan 8.290 nan 0.000 0.545 241 R N -0.185 120.091 120.500 -0.374 0.000 3.627 241 R HA -0.057 4.283 4.340 0.000 0.000 0.281 241 R C 1.843 177.905 176.300 -0.397 0.000 1.140 241 R CA 1.694 57.604 56.100 -0.317 0.000 0.761 241 R CB -2.649 27.530 30.300 -0.202 0.000 1.181 241 R HN 2.191 nan 8.270 nan 0.000 0.472 242 G N -1.633 106.766 108.800 -0.667 0.000 2.258 242 G HA2 -0.254 3.707 3.960 0.000 0.000 0.274 242 G HA3 -0.254 3.707 3.960 0.000 0.000 0.274 242 G C -0.080 174.384 174.900 -0.726 0.000 1.021 242 G CA 0.810 45.349 45.100 -0.933 0.000 0.798 242 G HN 1.234 nan 8.290 nan 0.000 0.507 243 E N -1.146 118.719 120.200 -0.558 0.000 2.248 243 E HA 0.416 4.766 4.350 0.000 0.000 0.267 243 E C 0.823 177.488 176.600 0.109 0.000 0.877 243 E CA -0.636 55.695 56.400 -0.115 0.000 0.759 243 E CB 1.801 31.451 29.700 -0.082 0.000 1.182 243 E HN 0.232 nan 8.360 nan 0.000 0.418 244 E N 1.556 121.909 120.200 0.255 0.000 2.038 244 E HA -0.229 4.121 4.350 0.000 0.000 0.195 244 E C 1.744 178.428 176.600 0.139 0.000 1.000 244 E CA 2.128 58.669 56.400 0.234 0.000 0.803 244 E CB 0.155 29.948 29.700 0.154 0.000 0.750 244 E HN 0.556 nan 8.360 nan 0.000 0.448 245 S N -0.390 115.363 115.700 0.087 0.000 2.356 245 S HA -0.168 4.303 4.470 0.000 0.000 0.223 245 S C 2.150 176.786 174.600 0.061 0.000 1.032 245 S CA 1.715 59.952 58.200 0.062 0.000 1.005 245 S CB -0.859 62.365 63.200 0.040 0.000 0.867 245 S HN 0.212 nan 8.310 nan 0.000 0.449 246 T N 2.302 116.880 114.554 0.040 0.000 2.708 246 T HA -0.083 4.267 4.350 0.000 0.000 0.266 246 T C 2.062 176.807 174.700 0.076 0.000 1.037 246 T CA 1.958 64.076 62.100 0.030 0.000 1.146 246 T CB -1.133 67.715 68.868 -0.033 0.000 0.865 246 T HN 0.593 nan 8.240 nan 0.000 0.435 247 T N 2.017 116.623 114.554 0.086 0.000 2.684 247 T HA -0.140 4.210 4.350 0.000 0.000 0.267 247 T C 2.296 177.121 174.700 0.209 0.000 1.036 247 T CA 1.789 63.999 62.100 0.184 0.000 1.148 247 T CB -0.857 68.178 68.868 0.278 0.000 0.863 247 T HN 0.410 nan 8.240 nan 0.000 0.436 248 T N 2.639 117.283 114.554 0.149 0.000 2.684 248 T HA -0.127 4.223 4.350 0.000 0.000 0.267 248 T C 2.047 176.803 174.700 0.093 0.000 1.036 248 T CA 1.213 63.376 62.100 0.105 0.000 1.148 248 T CB -0.426 68.490 68.868 0.081 0.000 0.863 248 T HN 0.317 nan 8.240 nan 0.000 0.436 249 N N 0.407 119.165 118.700 0.096 0.000 2.120 249 N HA -0.072 4.668 4.740 0.000 0.000 0.188 249 N C 1.553 177.116 175.510 0.089 0.000 1.024 249 N CA 0.943 54.036 53.050 0.072 0.000 0.852 249 N CB -0.638 37.883 38.487 0.057 0.000 1.003 249 N HN 0.461 nan 8.380 nan 0.000 0.424 250 Y N 1.715 122.029 120.300 0.023 0.000 2.128 250 Y HA -0.114 4.436 4.550 0.000 0.000 0.284 250 Y C 2.147 178.038 175.900 -0.015 0.000 1.154 250 Y CA 1.472 59.593 58.100 0.033 0.000 1.149 250 Y CB -0.410 38.105 38.460 0.092 0.000 0.976 250 Y HN -0.022 nan 8.280 nan 0.000 0.505 251 L N -0.723 120.613 121.223 0.188 0.000 2.056 251 L HA -0.198 4.142 4.340 0.000 0.000 0.207 251 L C 2.431 179.253 176.870 -0.081 0.000 1.078 251 L CA 1.222 56.019 54.840 -0.073 0.000 0.749 251 L CB -0.566 41.371 42.059 -0.204 0.000 0.901 251 L HN 0.247 nan 8.230 nan 0.000 0.433 252 I N -0.117 120.437 120.570 -0.027 0.000 2.163 252 I HA -0.295 3.875 4.170 0.000 0.000 0.243 252 I C 2.546 178.637 176.117 -0.042 0.000 1.085 252 I CA 1.500 62.786 61.300 -0.024 0.000 1.347 252 I CB -0.284 37.714 38.000 -0.004 0.000 1.044 252 I HN 0.299 nan 8.210 nan 0.000 0.408 253 E N 0.577 120.739 120.200 -0.064 0.000 2.072 253 E HA -0.238 4.112 4.350 0.000 0.000 0.191 253 E C 2.253 178.788 176.600 -0.108 0.000 0.985 253 E CA 1.085 57.433 56.400 -0.087 0.000 0.801 253 E CB -0.158 29.475 29.700 -0.112 0.000 0.750 253 E HN 0.455 nan 8.360 nan 0.000 0.452 254 L N 1.131 122.255 121.223 -0.164 0.000 1.994 254 L HA -0.204 4.136 4.340 0.000 0.000 0.208 254 L C 2.244 179.099 176.870 -0.026 0.000 1.071 254 L CA 1.160 55.926 54.840 -0.122 0.000 0.745 254 L CB -0.120 41.859 42.059 -0.133 0.000 0.892 254 L HN 0.103 nan 8.230 nan 0.000 0.431 255 I N 0.202 120.758 120.570 -0.024 0.000 2.286 255 I HA -0.290 3.880 4.170 0.000 0.000 0.248 255 I C 2.195 178.319 176.117 0.012 0.000 1.115 255 I CA 1.755 63.062 61.300 0.013 0.000 1.392 255 I CB -1.426 36.581 38.000 0.012 0.000 1.065 255 I HN 0.472 nan 8.210 nan 0.000 0.418 256 D N 0.798 121.195 120.400 -0.004 0.000 2.117 256 D HA -0.176 4.464 4.640 0.000 0.000 0.197 256 D C 2.368 178.678 176.300 0.018 0.000 0.987 256 D CA 1.273 55.275 54.000 0.003 0.000 0.829 256 D CB 0.119 40.914 40.800 -0.008 0.000 0.961 256 D HN 0.177 nan 8.370 nan 0.000 0.460 257 R N -0.247 120.259 120.500 0.009 0.000 2.092 257 R HA -0.044 4.297 4.340 0.000 0.000 0.231 257 R C 2.420 178.758 176.300 0.063 0.000 1.119 257 R CA 0.994 57.107 56.100 0.022 0.000 0.970 257 R CB -0.312 29.987 30.300 -0.001 0.000 0.864 257 R HN 0.169 nan 8.270 nan 0.000 0.440 258 V N 1.498 121.463 119.914 0.084 0.000 2.343 258 V HA -0.251 3.869 4.120 0.000 0.000 0.247 258 V C 1.903 178.139 176.094 0.237 0.000 1.051 258 V CA 2.152 64.550 62.300 0.164 0.000 1.036 258 V CB -0.527 31.387 31.823 0.151 0.000 0.654 258 V HN 0.307 nan 8.190 nan 0.000 0.451 259 D N 0.159 120.639 120.400 0.134 0.000 2.149 259 D HA -0.207 4.433 4.640 0.000 0.000 0.198 259 D C 1.744 178.144 176.300 0.166 0.000 0.990 259 D CA 1.406 55.486 54.000 0.134 0.000 0.839 259 D CB -0.154 40.678 40.800 0.054 0.000 0.948 259 D HN 0.404 nan 8.370 nan 0.000 0.460 260 D N -0.214 120.253 120.400 0.111 0.000 2.123 260 D HA -0.143 4.497 4.640 0.000 0.000 0.196 260 D C 2.234 178.591 176.300 0.095 0.000 0.992 260 D CA 0.650 54.700 54.000 0.083 0.000 0.833 260 D CB -0.275 40.553 40.800 0.046 0.000 0.954 260 D HN 0.389 nan 8.370 nan 0.000 0.455 261 I N -0.156 120.484 120.570 0.116 0.000 2.163 261 I HA -0.318 3.852 4.170 0.000 0.000 0.243 261 I C 2.169 178.337 176.117 0.085 0.000 1.085 261 I CA 1.127 62.468 61.300 0.067 0.000 1.347 261 I CB -0.295 37.725 38.000 0.034 0.000 1.044 261 I HN 0.011 nan 8.210 nan 0.000 0.408 262 Y N 0.843 121.229 120.300 0.145 0.000 2.145 262 Y HA -0.173 4.377 4.550 0.000 0.000 0.286 262 Y C 2.751 178.748 175.900 0.163 0.000 1.145 262 Y CA 1.263 59.487 58.100 0.208 0.000 1.148 262 Y CB -0.283 38.266 38.460 0.147 0.000 0.981 262 Y HN 0.008 nan 8.280 nan 0.000 0.507 263 R N 0.082 120.738 120.500 0.260 0.000 2.096 263 R HA -0.110 4.230 4.340 0.000 0.000 0.235 263 R C 1.338 177.683 176.300 0.074 0.000 1.127 263 R CA 1.024 57.224 56.100 0.166 0.000 0.968 263 R CB -0.816 29.547 30.300 0.104 0.000 0.861 263 R HN 0.419 nan 8.270 nan 0.000 0.440 264 N N 0.504 119.220 118.700 0.028 0.000 2.515 264 N HA -0.034 4.707 4.740 0.000 0.000 0.185 264 N C -0.160 175.280 175.510 -0.117 0.000 1.109 264 N CA 0.427 53.460 53.050 -0.029 0.000 0.903 264 N CB 0.221 38.696 38.487 -0.021 0.000 0.969 264 N HN 0.080 nan 8.380 nan 0.000 0.450 265 T N 1.046 115.466 114.554 -0.224 0.000 2.794 265 T HA 0.378 4.728 4.350 0.000 0.000 0.296 265 T C 0.200 174.491 174.700 -0.681 0.000 0.949 265 T CA -0.476 61.294 62.100 -0.549 0.000 1.101 265 T CB 1.401 69.675 68.868 -0.991 0.000 0.905 265 T HN 0.063 nan 8.240 nan 0.000 0.516 266 A N 3.318 125.863 122.820 -0.458 0.000 2.366 266 A HA 0.363 4.683 4.320 0.000 0.000 0.322 266 A C 0.585 178.039 177.584 -0.216 0.000 1.397 266 A CA -0.826 51.066 52.037 -0.241 0.000 0.984 266 A CB -0.160 18.798 19.000 -0.069 0.000 1.149 266 A HN 1.115 nan 8.150 nan 0.000 0.540 267 W N 1.098 122.545 121.300 0.245 0.000 2.525 267 W HA -0.058 4.602 4.660 0.000 0.000 0.259 267 W C 1.021 177.580 176.519 0.067 0.000 1.253 267 W CA 0.998 58.478 57.345 0.225 0.000 1.262 267 W CB 0.310 30.039 29.460 0.448 0.000 1.122 267 W HN 0.822 nan 8.180 nan 0.000 0.607 268 D N -1.373 119.138 120.400 0.185 0.000 2.501 268 D HA -0.029 4.611 4.640 0.000 0.000 0.224 268 D C 0.209 176.488 176.300 -0.036 0.000 1.202 268 D CA -0.003 53.945 54.000 -0.086 0.000 0.829 268 D CB -1.117 39.562 40.800 -0.203 0.000 1.023 268 D HN -0.031 nan 8.370 nan 0.000 0.499 269 N N -0.186 118.509 118.700 -0.007 0.000 2.693 269 N HA -0.206 4.534 4.740 0.000 0.000 0.249 269 N C 0.292 175.805 175.510 0.004 0.000 1.119 269 N CA 1.099 54.138 53.050 -0.018 0.000 0.717 269 N CB -1.283 37.185 38.487 -0.031 0.000 1.071 269 N HN 0.601 nan 8.380 nan 0.000 0.555 270 A N -0.390 122.454 122.820 0.040 0.000 2.677 270 A HA 0.785 5.106 4.320 0.000 0.000 0.197 270 A C 1.324 178.959 177.584 0.085 0.000 1.471 270 A CA 0.565 52.635 52.037 0.056 0.000 1.527 270 A CB -0.229 18.808 19.000 0.062 0.000 1.695 270 A HN 0.264 nan 8.150 nan 0.000 0.557 271 G N -1.239 107.645 108.800 0.140 0.000 3.596 271 G HA2 0.370 4.330 3.960 0.000 0.000 0.274 271 G HA3 0.370 4.330 3.960 0.000 0.000 0.274 271 G C -0.330 174.711 174.900 0.235 0.000 1.007 271 G CA 0.020 45.207 45.100 0.145 0.000 0.825 271 G HN 0.286 nan 8.290 nan 0.000 0.508 272 F N 3.613 123.663 119.950 0.166 0.000 2.661 272 F HA 0.384 4.911 4.527 0.000 0.000 0.356 272 F C 0.999 177.020 175.800 0.368 0.000 1.244 272 F CA -0.788 57.395 58.000 0.305 0.000 1.290 272 F CB -0.208 39.012 39.000 0.367 0.000 1.677 272 F HN 0.109 nan 8.300 nan 0.000 0.649 273 K N 0.543 121.018 120.400 0.124 0.000 2.197 273 K HA 0.808 5.128 4.320 0.000 0.000 0.247 273 K C 0.567 177.231 176.600 0.106 0.000 1.077 273 K CA -0.628 55.735 56.287 0.126 0.000 0.882 273 K CB 1.020 33.535 32.500 0.025 0.000 1.396 273 K HN 0.242 nan 8.250 nan 0.000 0.482 274 G N -0.441 108.422 108.800 0.105 0.000 2.136 274 G HA2 -0.238 3.722 3.960 0.000 0.000 0.242 274 G HA3 -0.238 3.722 3.960 0.000 0.000 0.242 274 G C -0.904 173.972 174.900 -0.041 0.000 0.989 274 G CA 0.312 45.415 45.100 0.006 0.000 0.682 274 G HN 0.424 nan 8.290 nan 0.000 0.522 275 Y N 0.169 120.598 120.300 0.216 0.000 2.320 275 Y HA 0.593 5.143 4.550 0.000 0.000 0.324 275 Y C 1.122 177.212 175.900 0.316 0.000 1.190 275 Y CA 0.796 59.073 58.100 0.295 0.000 1.215 275 Y CB 1.939 40.676 38.460 0.462 0.000 1.221 275 Y HN 0.488 nan 8.280 nan 0.000 0.486 276 G N 1.508 110.492 108.800 0.307 0.000 2.510 276 G HA2 0.503 4.463 3.960 0.000 0.000 0.277 276 G HA3 0.503 4.463 3.960 0.000 0.000 0.277 276 G C -1.613 173.276 174.900 -0.018 0.000 1.223 276 G CA -0.553 44.643 45.100 0.159 0.000 0.887 276 G HN 0.712 nan 8.290 nan 0.000 0.485 277 I N -2.784 117.744 120.570 -0.070 0.000 3.042 277 I HA 0.911 5.081 4.170 0.000 0.000 0.310 277 I C -1.197 174.883 176.117 -0.062 0.000 1.117 277 I CA -1.045 60.195 61.300 -0.100 0.000 1.003 277 I CB 2.549 40.465 38.000 -0.140 0.000 1.228 277 I HN 0.683 nan 8.210 nan 0.000 0.443 278 Q N 2.836 122.604 119.800 -0.054 0.000 2.378 278 Q HA 0.474 4.814 4.340 0.000 0.000 0.262 278 Q C -1.871 174.120 176.000 -0.015 0.000 0.978 278 Q CA -0.616 55.169 55.803 -0.030 0.000 0.918 278 Q CB 2.733 31.449 28.738 -0.037 0.000 1.415 278 Q HN 0.776 nan 8.270 nan 0.000 0.409 279 I N 3.493 124.064 120.570 0.001 0.000 2.598 279 I HA -0.046 4.124 4.170 0.000 0.000 0.284 279 I C 1.204 177.327 176.117 0.011 0.000 1.140 279 I CA 0.654 61.964 61.300 0.017 0.000 1.420 279 I CB 0.796 38.809 38.000 0.022 0.000 1.387 279 I HN 0.823 nan 8.210 nan 0.000 0.553 280 E N 5.120 125.330 120.200 0.016 0.000 2.162 280 E HA 0.053 4.404 4.350 0.000 0.000 0.193 280 E C 0.434 177.046 176.600 0.019 0.000 0.953 280 E CA 0.324 56.730 56.400 0.011 0.000 0.849 280 E CB 0.643 30.346 29.700 0.004 0.000 0.810 280 E HN 0.677 nan 8.360 nan 0.000 0.470 281 Q N 0.590 120.410 119.800 0.032 0.000 2.315 281 Q HA 0.409 4.749 4.340 0.000 0.000 0.273 281 Q C -1.642 174.393 176.000 0.058 0.000 1.053 281 Q CA -0.534 55.292 55.803 0.040 0.000 0.817 281 Q CB 1.903 30.663 28.738 0.037 0.000 1.326 281 Q HN 0.145 nan 8.270 nan 0.000 0.423 282 I N 2.192 122.796 120.570 0.057 0.000 2.378 282 I HA 0.594 4.764 4.170 0.000 0.000 0.291 282 I C 0.036 176.198 176.117 0.075 0.000 0.992 282 I CA -0.423 60.918 61.300 0.069 0.000 1.154 282 I CB 1.682 39.715 38.000 0.055 0.000 1.315 282 I HN 0.664 nan 8.210 nan 0.000 0.448 283 R N 6.874 127.434 120.500 0.099 0.000 2.393 283 R HA 0.794 5.134 4.340 0.000 0.000 0.315 283 R C -1.067 175.297 176.300 0.106 0.000 0.952 283 R CA -0.423 55.738 56.100 0.101 0.000 0.842 283 R CB 0.865 31.243 30.300 0.131 0.000 1.163 283 R HN 0.683 nan 8.270 nan 0.000 0.450 284 I N 3.566 124.176 120.570 0.067 0.000 2.362 284 I HA 0.365 4.535 4.170 0.000 0.000 0.289 284 I C -0.256 175.839 176.117 -0.037 0.000 0.994 284 I CA -0.866 60.460 61.300 0.043 0.000 1.158 284 I CB 1.887 39.907 38.000 0.034 0.000 1.315 284 I HN 0.484 nan 8.210 nan 0.000 0.451 285 L N 7.267 128.487 121.223 -0.006 0.000 2.270 285 L HA 0.366 4.706 4.340 0.000 0.000 0.286 285 L C 1.093 177.859 176.870 -0.173 0.000 1.059 285 L CA -0.431 54.387 54.840 -0.036 0.000 0.839 285 L CB 0.647 42.754 42.059 0.081 0.000 1.221 285 L HN 0.626 nan 8.230 nan 0.000 0.431 286 K N 1.020 121.208 120.400 -0.353 0.000 2.228 286 K HA 0.003 4.323 4.320 0.000 0.000 0.202 286 K C 0.724 177.225 176.600 -0.165 0.000 1.051 286 K CA 0.608 56.510 56.287 -0.641 0.000 0.960 286 K CB 0.243 32.369 32.500 -0.624 0.000 0.743 286 K HN 0.716 nan 8.250 nan 0.000 0.458 287 S N 0.153 115.800 115.700 -0.089 0.000 2.632 287 S HA 0.495 4.965 4.470 0.000 0.000 0.289 287 S C -3.010 171.484 174.600 -0.177 0.000 1.115 287 S CA -1.984 56.173 58.200 -0.071 0.000 0.889 287 S CB 2.041 65.194 63.200 -0.078 0.000 1.116 287 S HN -0.256 nan 8.310 nan 0.000 0.486 288 P HA 0.272 nan 4.420 nan 0.000 0.269 288 P C -0.898 176.243 177.300 -0.265 0.000 1.209 288 P CA -0.144 62.620 63.100 -0.561 0.000 0.776 288 P CB 0.266 31.601 31.700 -0.609 0.000 0.876 289 Q N 1.575 121.233 119.800 -0.238 0.000 2.304 289 Q HA 0.367 4.707 4.340 0.000 0.000 0.260 289 Q C 0.032 175.924 176.000 -0.180 0.000 0.965 289 Q CA 0.093 55.721 55.803 -0.291 0.000 0.898 289 Q CB -0.172 28.169 28.738 -0.661 0.000 1.196 289 Q HN 0.494 nan 8.270 nan 0.000 0.402 290 E N 2.324 122.438 120.200 -0.143 0.000 2.338 290 E HA 0.520 4.871 4.350 0.000 0.000 0.272 290 E C -0.626 175.940 176.600 -0.056 0.000 1.029 290 E CA 0.027 56.380 56.400 -0.078 0.000 0.872 290 E CB 0.786 30.449 29.700 -0.061 0.000 1.015 290 E HN 0.796 nan 8.360 nan 0.000 0.417 291 V N -0.941 118.965 119.914 -0.014 0.000 2.823 291 V HA 0.704 4.824 4.120 0.000 0.000 0.312 291 V C -0.073 176.031 176.094 0.018 0.000 1.072 291 V CA -1.478 60.832 62.300 0.016 0.000 0.937 291 V CB 1.634 33.490 31.823 0.054 0.000 1.013 291 V HN 0.726 nan 8.190 nan 0.000 0.430 292 K N 2.149 122.563 120.400 0.024 0.000 2.138 292 K HA 0.437 4.757 4.320 0.000 0.000 0.251 292 K C -2.526 174.086 176.600 0.021 0.000 1.015 292 K CA -1.434 54.865 56.287 0.020 0.000 0.917 292 K CB 0.406 32.919 32.500 0.022 0.000 1.021 292 K HN 0.535 nan 8.250 nan 0.000 0.485 293 P HA -0.018 nan 4.420 nan 0.000 0.268 293 P C 0.477 177.786 177.300 0.015 0.000 1.204 293 P CA 0.610 63.721 63.100 0.017 0.000 0.768 293 P CB 0.571 32.279 31.700 0.015 0.000 0.842 294 G N 1.330 110.139 108.800 0.015 0.000 2.234 294 G HA2 -0.277 3.683 3.960 0.000 0.000 0.260 294 G HA3 -0.277 3.683 3.960 0.000 0.000 0.260 294 G C 0.211 175.099 174.900 -0.020 0.000 0.987 294 G CA 0.075 45.178 45.100 0.005 0.000 0.625 294 G HN 0.646 nan 8.290 nan 0.000 0.532 295 E N 1.064 121.261 120.200 -0.005 0.000 2.277 295 E HA 0.573 4.923 4.350 0.000 0.000 0.274 295 E C 0.374 176.976 176.600 0.003 0.000 1.022 295 E CA -0.612 55.788 56.400 0.000 0.000 0.853 295 E CB 0.456 30.179 29.700 0.038 0.000 1.086 295 E HN 0.516 nan 8.360 nan 0.000 0.397 296 K N 2.675 123.079 120.400 0.006 0.000 2.400 296 K HA 0.502 4.822 4.320 0.000 0.000 0.246 296 K C -0.766 175.997 176.600 0.272 0.000 0.995 296 K CA -1.037 55.307 56.287 0.095 0.000 0.840 296 K CB 2.027 34.496 32.500 -0.051 0.000 1.293 296 K HN 0.458 nan 8.250 nan 0.000 0.445 297 H N 0.796 120.031 119.070 0.274 0.000 3.085 297 H HA 0.030 4.586 4.556 0.000 0.000 0.356 297 H C -0.436 175.069 175.328 0.295 0.000 1.178 297 H CA -0.701 55.495 56.048 0.247 0.000 1.214 297 H CB 1.221 31.048 29.762 0.108 0.000 1.881 297 H HN 0.824 nan 8.280 nan 0.000 0.538 298 Y N 3.116 123.349 120.300 -0.111 0.000 2.403 298 Y HA -0.064 4.486 4.550 0.000 0.000 0.291 298 Y C 1.143 177.161 175.900 0.196 0.000 1.143 298 Y CA 1.498 59.522 58.100 -0.127 0.000 1.257 298 Y CB -0.237 38.102 38.460 -0.200 0.000 0.984 298 Y HN 0.351 nan 8.280 nan 0.000 0.550 299 N N 1.036 119.693 118.700 -0.071 0.000 2.235 299 N HA 0.085 4.825 4.740 0.000 0.000 0.209 299 N C 0.210 175.884 175.510 0.273 0.000 1.122 299 N CA -0.168 52.950 53.050 0.113 0.000 0.845 299 N CB -0.207 38.201 38.487 -0.131 0.000 1.004 299 N HN 0.565 nan 8.380 nan 0.000 0.499 300 M N -1.570 118.243 119.600 0.355 0.000 2.198 300 M HA 0.358 4.838 4.480 0.000 0.000 0.315 300 M C 1.048 177.521 176.300 0.289 0.000 1.134 300 M CA 0.039 55.478 55.300 0.232 0.000 1.171 300 M CB 0.910 33.673 32.600 0.271 0.000 1.413 300 M HN -0.071 nan 8.290 nan 0.000 0.467 301 A N 1.473 124.373 122.820 0.132 0.000 1.929 301 A HA 0.151 4.471 4.320 0.000 0.000 0.216 301 A C 1.410 179.143 177.584 0.247 0.000 1.176 301 A CA 1.824 53.953 52.037 0.154 0.000 0.628 301 A CB -0.933 18.090 19.000 0.038 0.000 0.816 301 A HN 0.910 nan 8.150 nan 0.000 0.444 302 K N 0.151 120.663 120.400 0.187 0.000 2.098 302 K HA 0.612 4.932 4.320 0.000 0.000 0.257 302 K C 0.111 176.789 176.600 0.130 0.000 0.999 302 K CA -0.014 56.353 56.287 0.132 0.000 0.924 302 K CB 0.294 32.833 32.500 0.065 0.000 1.028 302 K HN 0.312 nan 8.250 nan 0.000 0.466 303 S N -0.440 115.271 115.700 0.018 0.000 2.617 303 S HA 0.583 5.053 4.470 0.000 0.000 0.269 303 S C -0.983 173.317 174.600 -0.500 0.000 1.292 303 S CA -0.289 57.780 58.200 -0.218 0.000 1.010 303 S CB 0.258 63.432 63.200 -0.043 0.000 0.944 303 S HN 0.586 nan 8.310 nan 0.000 0.536 304 Y N 2.311 121.856 120.300 -1.258 0.000 2.457 304 Y HA 0.426 4.976 4.550 0.000 0.000 0.343 304 Y C -2.288 173.271 175.900 -0.570 0.000 0.994 304 Y CA -2.024 55.486 58.100 -0.984 0.000 1.031 304 Y CB 2.132 39.744 38.460 -1.414 0.000 1.246 304 Y HN 0.412 nan 8.280 nan 0.000 0.449 305 P HA 0.078 nan 4.420 nan 0.000 0.234 305 P C -0.360 176.557 177.300 -0.638 0.000 1.175 305 P CA 0.855 63.180 63.100 -1.291 0.000 0.801 305 P CB 0.232 31.375 31.700 -0.928 0.000 0.891 306 N N 0.011 118.493 118.700 -0.362 0.000 2.558 306 N HA 0.386 5.126 4.740 0.000 0.000 0.233 306 N C 1.144 176.560 175.510 -0.157 0.000 1.038 306 N CA 0.301 53.224 53.050 -0.211 0.000 0.934 306 N CB -0.695 37.713 38.487 -0.133 0.000 1.175 306 N HN 0.173 nan 8.380 nan 0.000 0.512 307 E N 0.069 120.186 120.200 -0.137 0.000 2.267 307 E HA -0.185 4.165 4.350 0.000 0.000 0.197 307 E C 1.306 177.882 176.600 -0.041 0.000 0.998 307 E CA 1.176 57.530 56.400 -0.077 0.000 0.830 307 E CB -0.483 29.188 29.700 -0.049 0.000 0.751 307 E HN 0.794 nan 8.360 nan 0.000 0.491 308 E N -0.275 119.897 120.200 -0.047 0.000 2.285 308 E HA 0.039 4.389 4.350 0.000 0.000 0.194 308 E C 1.303 177.890 176.600 -0.022 0.000 0.997 308 E CA 1.017 57.400 56.400 -0.028 0.000 0.845 308 E CB -0.151 29.531 29.700 -0.030 0.000 0.782 308 E HN 0.610 nan 8.360 nan 0.000 0.491 309 K N 1.413 121.795 120.400 -0.029 0.000 2.118 309 K HA 0.057 4.377 4.320 0.000 0.000 0.264 309 K C 0.522 177.119 176.600 -0.005 0.000 1.000 309 K CA 0.136 56.413 56.287 -0.018 0.000 0.929 309 K CB 0.339 32.829 32.500 -0.016 0.000 1.021 309 K HN -0.110 nan 8.250 nan 0.000 0.463 310 D N -0.435 119.956 120.400 -0.014 0.000 2.218 310 D HA 0.035 4.675 4.640 0.000 0.000 0.204 310 D C 0.456 176.758 176.300 0.004 0.000 0.976 310 D CA 1.848 55.835 54.000 -0.022 0.000 0.853 310 D CB 0.184 40.938 40.800 -0.077 0.000 0.939 310 D HN 0.810 nan 8.370 nan 0.000 0.481 311 A N -1.110 121.729 122.820 0.031 0.000 2.454 311 A HA 0.518 4.838 4.320 0.000 0.000 0.302 311 A C -1.173 176.585 177.584 0.290 0.000 1.079 311 A CA -0.818 51.292 52.037 0.122 0.000 0.731 311 A CB 0.461 19.444 19.000 -0.028 0.000 1.299 311 A HN 0.180 nan 8.150 nan 0.000 0.413 312 W N 0.934 122.368 121.300 0.224 0.000 2.089 312 W HA 0.165 4.825 4.660 0.000 0.000 0.355 312 W C 0.911 177.573 176.519 0.238 0.000 1.305 312 W CA 0.800 58.295 57.345 0.251 0.000 1.281 312 W CB 0.387 30.026 29.460 0.298 0.000 1.183 312 W HN 0.685 nan 8.180 nan 0.000 0.604 313 D N 1.412 122.037 120.400 0.374 0.000 2.450 313 D HA -0.088 4.552 4.640 0.000 0.000 0.247 313 D C 0.985 177.403 176.300 0.197 0.000 1.162 313 D CA 0.085 54.222 54.000 0.228 0.000 0.879 313 D CB 1.578 42.469 40.800 0.152 0.000 1.163 313 D HN 0.310 nan 8.370 nan 0.000 0.472 314 V N 5.079 124.935 119.914 -0.097 0.000 2.427 314 V HA -0.193 3.927 4.120 0.000 0.000 0.248 314 V C 2.422 178.372 176.094 -0.240 0.000 1.051 314 V CA 2.057 64.071 62.300 -0.478 0.000 1.048 314 V CB -0.353 30.868 31.823 -1.004 0.000 0.666 314 V HN 0.644 nan 8.190 nan 0.000 0.456 315 K N -0.747 119.585 120.400 -0.114 0.000 2.057 315 K HA -0.159 4.161 4.320 0.000 0.000 0.207 315 K C 2.168 178.794 176.600 0.044 0.000 1.049 315 K CA 2.082 58.340 56.287 -0.049 0.000 0.931 315 K CB -0.234 32.258 32.500 -0.014 0.000 0.714 315 K HN 0.498 nan 8.250 nan 0.000 0.440 316 M N 0.495 120.186 119.600 0.151 0.000 2.117 316 M HA -0.171 4.309 4.480 0.000 0.000 0.262 316 M C 2.203 178.651 176.300 0.246 0.000 1.065 316 M CA 1.064 56.538 55.300 0.291 0.000 1.114 316 M CB -0.335 32.560 32.600 0.493 0.000 1.361 316 M HN 0.196 nan 8.290 nan 0.000 0.408 317 L N 0.747 122.053 121.223 0.138 0.000 2.017 317 L HA -0.165 4.175 4.340 0.000 0.000 0.208 317 L C 2.212 178.939 176.870 -0.239 0.000 1.073 317 L CA 1.645 56.268 54.840 -0.363 0.000 0.745 317 L CB -0.801 41.035 42.059 -0.371 0.000 0.894 317 L HN 0.200 nan 8.230 nan 0.000 0.432 318 L N -0.073 121.058 121.223 -0.152 0.000 2.046 318 L HA -0.225 4.115 4.340 0.000 0.000 0.208 318 L C 2.536 179.450 176.870 0.074 0.000 1.077 318 L CA 2.250 57.029 54.840 -0.101 0.000 0.747 318 L CB -0.840 41.063 42.059 -0.260 0.000 0.896 318 L HN 0.586 nan 8.230 nan 0.000 0.432 319 E N -1.297 118.970 120.200 0.111 0.000 2.110 319 E HA -0.313 4.037 4.350 0.000 0.000 0.193 319 E C 2.171 178.829 176.600 0.096 0.000 0.988 319 E CA 1.230 57.715 56.400 0.143 0.000 0.804 319 E CB -0.104 29.659 29.700 0.105 0.000 0.745 319 E HN 0.574 nan 8.360 nan 0.000 0.458 320 Q N -0.072 119.762 119.800 0.057 0.000 2.046 320 Q HA -0.175 4.165 4.340 0.000 0.000 0.200 320 Q C 1.815 177.873 176.000 0.097 0.000 0.975 320 Q CA 1.790 57.636 55.803 0.071 0.000 0.836 320 Q CB -0.579 28.145 28.738 -0.023 0.000 0.896 320 Q HN 0.431 nan 8.270 nan 0.000 0.428 321 F N 0.364 120.188 119.950 -0.209 0.000 2.095 321 F HA -0.208 4.319 4.527 0.000 0.000 0.298 321 F C 2.081 177.736 175.800 -0.242 0.000 1.104 321 F CA 1.988 59.710 58.000 -0.463 0.000 1.232 321 F CB -0.770 37.849 39.000 -0.635 0.000 0.987 321 F HN 0.046 nan 8.300 nan 0.000 0.475 322 S N 0.538 116.093 115.700 -0.241 0.000 2.370 322 S HA -0.243 4.227 4.470 0.000 0.000 0.226 322 S C 1.839 176.362 174.600 -0.129 0.000 1.033 322 S CA 1.524 59.591 58.200 -0.221 0.000 1.011 322 S CB -1.066 62.151 63.200 0.028 0.000 0.852 322 S HN 0.557 nan 8.310 nan 0.000 0.457 323 F N 2.869 122.732 119.950 -0.145 0.000 2.075 323 F HA -0.165 4.362 4.527 0.000 0.000 0.297 323 F C 1.947 177.697 175.800 -0.083 0.000 1.113 323 F CA 1.738 59.680 58.000 -0.097 0.000 1.218 323 F CB -0.451 38.511 39.000 -0.064 0.000 0.984 323 F HN 0.085 nan 8.300 nan 0.000 0.472 324 D N 0.234 120.594 120.400 -0.067 0.000 2.178 324 D HA -0.136 4.504 4.640 0.000 0.000 0.202 324 D C 1.965 178.184 176.300 -0.135 0.000 0.974 324 D CA 1.262 55.208 54.000 -0.091 0.000 0.841 324 D CB -0.226 40.634 40.800 0.099 0.000 0.953 324 D HN 0.343 nan 8.370 nan 0.000 0.478 325 I N 0.514 120.913 120.570 -0.284 0.000 3.812 325 I HA 0.096 4.266 4.170 0.000 0.000 0.320 325 I C 1.871 177.847 176.117 -0.234 0.000 1.276 325 I CA -0.118 61.000 61.300 -0.303 0.000 1.164 325 I CB -0.139 37.441 38.000 -0.699 0.000 1.009 325 I HN -0.182 nan 8.210 nan 0.000 0.431 326 A N 0.608 123.315 122.820 -0.188 0.000 1.884 326 A HA -0.311 4.009 4.320 0.000 0.000 0.219 326 A C 2.355 179.924 177.584 -0.025 0.000 1.197 326 A CA 2.549 54.576 52.037 -0.017 0.000 0.637 326 A CB -1.156 17.827 19.000 -0.027 0.000 0.827 326 A HN 0.466 nan 8.150 nan 0.000 0.450 327 E N -1.249 118.912 120.200 -0.065 0.000 2.058 327 E HA -0.186 4.164 4.350 0.000 0.000 0.194 327 E C 2.065 178.598 176.600 -0.113 0.000 0.997 327 E CA 2.859 59.221 56.400 -0.064 0.000 0.801 327 E CB -1.489 28.182 29.700 -0.049 0.000 0.746 327 E HN 0.969 nan 8.360 nan 0.000 0.450 328 E N 0.178 120.316 120.200 -0.104 0.000 2.072 328 E HA 0.231 4.581 4.350 0.000 0.000 0.191 328 E C 2.500 179.007 176.600 -0.155 0.000 0.985 328 E CA 1.795 58.135 56.400 -0.100 0.000 0.801 328 E CB -0.895 28.772 29.700 -0.055 0.000 0.750 328 E HN 0.961 nan 8.360 nan 0.000 0.452 329 A N 1.424 124.121 122.820 -0.205 0.000 2.019 329 A HA -0.049 4.272 4.320 0.000 0.000 0.219 329 A C 2.666 179.983 177.584 -0.445 0.000 1.164 329 A CA 2.273 54.164 52.037 -0.244 0.000 0.644 329 A CB -0.636 18.248 19.000 -0.194 0.000 0.805 329 A HN 0.821 nan 8.150 nan 0.000 0.449 330 S N -0.994 114.302 115.700 -0.674 0.000 2.469 330 S HA 0.011 4.481 4.470 0.000 0.000 0.238 330 S C 1.541 175.899 174.600 -0.403 0.000 0.998 330 S CA 1.550 59.210 58.200 -0.901 0.000 0.957 330 S CB -0.387 62.354 63.200 -0.765 0.000 0.764 330 S HN 0.743 nan 8.310 nan 0.000 0.514 331 K N 0.547 120.796 120.400 -0.252 0.000 2.373 331 K HA 0.646 4.966 4.320 0.000 0.000 0.202 331 K C 0.328 176.869 176.600 -0.099 0.000 1.025 331 K CA 0.315 56.517 56.287 -0.142 0.000 1.115 331 K CB -0.213 32.227 32.500 -0.099 0.000 0.858 331 K HN 0.906 nan 8.250 nan 0.000 0.525 332 V N -5.111 114.738 119.914 -0.108 0.000 3.049 332 V HA 0.414 4.534 4.120 0.000 0.000 0.309 332 V C 1.303 177.372 176.094 -0.042 0.000 1.148 332 V CA -1.002 61.264 62.300 -0.057 0.000 0.990 332 V CB 0.760 32.562 31.823 -0.035 0.000 1.039 332 V HN 0.215 nan 8.190 nan 0.000 0.430 333 c N 2.524 121.115 118.600 -0.015 0.000 2.393 333 c HA 0.128 4.698 4.570 0.000 0.000 0.276 333 c C 0.762 174.861 174.090 0.015 0.000 1.215 333 c CA 1.287 57.620 56.329 0.007 0.000 1.743 333 c CB -1.226 41.276 42.510 -0.013 0.000 2.044 333 c HN 0.716 nan 8.230 nan 0.000 0.464 334 L N -0.511 120.726 121.223 0.024 0.000 2.434 334 L HA 0.634 4.974 4.340 0.000 0.000 0.260 334 L C -0.515 176.411 176.870 0.093 0.000 0.983 334 L CA -0.372 54.511 54.840 0.072 0.000 0.820 334 L CB 1.795 43.916 42.059 0.104 0.000 1.361 334 L HN 0.214 nan 8.230 nan 0.000 0.410 335 A N 0.587 123.484 122.820 0.128 0.000 2.330 335 A HA 0.734 5.054 4.320 0.000 0.000 0.327 335 A C -1.555 176.213 177.584 0.306 0.000 1.155 335 A CA -0.296 51.855 52.037 0.190 0.000 0.803 335 A CB 0.937 19.994 19.000 0.094 0.000 1.208 335 A HN 0.796 nan 8.150 nan 0.000 0.477 336 H N 1.039 120.219 119.070 0.183 0.000 2.667 336 H HA 0.557 5.114 4.556 0.000 0.000 0.353 336 H C -1.359 173.831 175.328 -0.231 0.000 1.072 336 H CA -0.498 55.533 56.048 -0.028 0.000 1.214 336 H CB 1.425 31.122 29.762 -0.107 0.000 1.600 336 H HN 0.632 nan 8.280 nan 0.000 0.527 337 L N 5.551 126.204 121.223 -0.950 0.000 2.276 337 L HA 0.418 4.759 4.340 0.000 0.000 0.286 337 L C -1.623 174.791 176.870 -0.760 0.000 1.061 337 L CA 0.032 54.264 54.840 -1.013 0.000 0.807 337 L CB -0.189 40.847 42.059 -1.705 0.000 1.177 337 L HN 0.518 nan 8.230 nan 0.000 0.429 338 F N 3.942 123.689 119.950 -0.339 0.000 2.411 338 F HA 0.625 5.152 4.527 0.000 0.000 0.352 338 F C 0.654 176.313 175.800 -0.236 0.000 1.123 338 F CA -0.186 57.596 58.000 -0.363 0.000 1.044 338 F CB 1.947 40.455 39.000 -0.821 0.000 1.135 338 F HN 0.552 nan 8.300 nan 0.000 0.461 339 T N 2.130 116.780 114.554 0.161 0.000 2.804 339 T HA 0.456 4.806 4.350 0.000 0.000 0.290 339 T C -2.048 172.906 174.700 0.424 0.000 1.099 339 T CA -0.470 61.793 62.100 0.271 0.000 1.011 339 T CB 1.114 70.034 68.868 0.087 0.000 1.291 339 T HN 0.424 nan 8.240 nan 0.000 0.523 340 Y N 1.836 122.215 120.300 0.131 0.000 2.628 340 Y HA 0.528 5.078 4.550 0.000 0.000 0.354 340 Y C -0.697 175.126 175.900 -0.128 0.000 1.061 340 Y CA -0.373 57.742 58.100 0.025 0.000 1.251 340 Y CB 0.479 38.975 38.460 0.060 0.000 1.098 340 Y HN 0.571 nan 8.280 nan 0.000 0.626 341 Q N 2.258 121.784 119.800 -0.456 0.000 2.359 341 Q HA 0.241 4.581 4.340 0.000 0.000 0.274 341 Q C -1.643 173.880 176.000 -0.795 0.000 1.074 341 Q CA -1.107 54.354 55.803 -0.570 0.000 0.810 341 Q CB 2.377 30.759 28.738 -0.593 0.000 1.342 341 Q HN 0.339 nan 8.270 nan 0.000 0.427 342 D N 2.133 122.205 120.400 -0.548 0.000 2.522 342 D HA 0.197 4.838 4.640 0.000 0.000 0.218 342 D C -0.897 175.216 176.300 -0.313 0.000 1.149 342 D CA -0.283 53.454 54.000 -0.440 0.000 0.981 342 D CB -0.078 40.537 40.800 -0.309 0.000 1.041 342 D HN 0.198 nan 8.370 nan 0.000 0.518 343 F N 1.277 121.149 119.950 -0.129 0.000 2.553 343 F HA 0.064 4.591 4.527 0.000 0.000 0.356 343 F C 1.602 177.325 175.800 -0.128 0.000 1.142 343 F CA -0.178 57.771 58.000 -0.086 0.000 1.322 343 F CB 0.232 39.193 39.000 -0.065 0.000 1.126 343 F HN 0.152 nan 8.300 nan 0.000 0.599 344 D N 2.542 123.025 120.400 0.137 0.000 2.449 344 D HA 0.030 4.670 4.640 0.000 0.000 0.236 344 D C 0.812 177.115 176.300 0.005 0.000 1.149 344 D CA 0.644 54.665 54.000 0.035 0.000 0.878 344 D CB 0.335 41.164 40.800 0.048 0.000 1.198 344 D HN 0.558 nan 8.370 nan 0.000 0.446 345 M N 0.767 120.358 119.600 -0.015 0.000 2.751 345 M HA -0.268 4.212 4.480 0.000 0.000 0.199 345 M C 0.928 177.239 176.300 0.018 0.000 0.550 345 M CA 0.806 56.128 55.300 0.036 0.000 0.640 345 M CB -1.997 30.633 32.600 0.050 0.000 2.351 345 M HN 0.733 nan 8.290 nan 0.000 0.613 346 G N -0.967 107.729 108.800 -0.172 0.000 2.143 346 G HA2 -0.234 3.726 3.960 0.000 0.000 0.249 346 G HA3 -0.234 3.726 3.960 0.000 0.000 0.249 346 G C 0.013 174.894 174.900 -0.032 0.000 0.981 346 G CA 0.378 45.380 45.100 -0.164 0.000 0.665 346 G HN 0.526 nan 8.290 nan 0.000 0.528 347 T N 0.658 115.216 114.554 0.007 0.000 2.901 347 T HA 0.467 4.818 4.350 0.000 0.000 0.301 347 T C 1.730 176.520 174.700 0.151 0.000 1.012 347 T CA 0.395 62.526 62.100 0.052 0.000 1.135 347 T CB 1.271 70.142 68.868 0.005 0.000 0.936 347 T HN 0.242 nan 8.240 nan 0.000 0.539 348 L N 1.817 123.106 121.223 0.109 0.000 2.537 348 L HA 0.438 4.778 4.340 0.000 0.000 0.224 348 L C 1.294 178.271 176.870 0.177 0.000 1.065 348 L CA -0.059 54.870 54.840 0.150 0.000 0.860 348 L CB 0.269 42.375 42.059 0.079 0.000 1.086 348 L HN 0.805 nan 8.230 nan 0.000 0.482 349 G N -0.341 108.506 108.800 0.077 0.000 2.495 349 G HA2 0.554 4.514 3.960 0.000 0.000 0.294 349 G HA3 0.554 4.514 3.960 0.000 0.000 0.294 349 G C -2.416 172.461 174.900 -0.038 0.000 1.397 349 G CA -0.341 44.779 45.100 0.034 0.000 0.790 349 G HN -0.191 nan 8.290 nan 0.000 0.486 350 L N -0.745 120.436 121.223 -0.071 0.000 2.643 350 L HA 0.858 5.198 4.340 0.000 0.000 0.256 350 L C -0.749 176.017 176.870 -0.173 0.000 0.931 350 L CA 0.275 55.038 54.840 -0.128 0.000 0.895 350 L CB 1.887 43.785 42.059 -0.268 0.000 1.430 350 L HN 1.922 nan 8.230 nan 0.000 0.419 351 A N 2.095 124.802 122.820 -0.190 0.000 2.612 351 A HA 0.771 5.091 4.320 0.000 0.000 0.293 351 A C -2.119 175.292 177.584 -0.289 0.000 1.075 351 A CA -0.480 51.427 52.037 -0.217 0.000 0.680 351 A CB 0.989 20.055 19.000 0.111 0.000 1.279 351 A HN 0.497 nan 8.150 nan 0.000 0.411 352 Y N 0.045 120.358 120.300 0.022 0.000 2.335 352 Y HA 0.574 5.124 4.550 0.000 0.000 0.323 352 Y C 1.505 177.433 175.900 0.046 0.000 1.224 352 Y CA 0.673 58.768 58.100 -0.008 0.000 1.241 352 Y CB 1.600 40.047 38.460 -0.021 0.000 1.235 352 Y HN 1.466 nan 8.280 nan 0.000 0.492 353 G N -0.180 108.742 108.800 0.203 0.000 2.551 353 G HA2 -0.107 3.853 3.960 0.000 0.000 0.186 353 G HA3 -0.107 3.853 3.960 0.000 0.000 0.186 353 G C 0.709 175.675 174.900 0.109 0.000 1.002 353 G CA -0.108 45.084 45.100 0.154 0.000 0.723 353 G HN 1.195 nan 8.290 nan 0.000 0.481 354 G N 0.315 109.161 108.800 0.076 0.000 4.110 354 G HA2 0.562 4.522 3.960 0.000 0.000 0.292 354 G HA3 0.562 4.522 3.960 0.000 0.000 0.292 354 G C 0.141 175.009 174.900 -0.053 0.000 1.020 354 G CA 1.272 46.403 45.100 0.053 0.000 0.808 354 G HN 1.537 nan 8.290 nan 0.000 0.474 355 S N 0.115 115.791 115.700 -0.041 0.000 2.538 355 S HA 0.672 5.142 4.470 0.000 0.000 0.288 355 S C -2.270 172.344 174.600 0.024 0.000 1.108 355 S CA -1.273 56.903 58.200 -0.041 0.000 0.971 355 S CB 3.098 66.253 63.200 -0.075 0.000 1.041 355 S HN -0.082 nan 8.310 nan 0.000 0.483 356 P HA 0.177 nan 4.420 nan 0.000 0.253 356 P C -0.124 177.172 177.300 -0.006 0.000 1.260 356 P CA 0.114 63.215 63.100 0.001 0.000 0.800 356 P CB -0.156 31.553 31.700 0.015 0.000 1.162 357 R N -2.081 118.415 120.500 -0.007 0.000 2.766 357 R HA 0.738 5.078 4.340 0.000 0.000 0.270 357 R C -0.842 175.457 176.300 -0.001 0.000 1.035 357 R CA -1.105 54.992 56.100 -0.006 0.000 0.911 357 R CB 0.360 30.657 30.300 -0.006 0.000 1.243 357 R HN -0.199 nan 8.270 nan 0.000 0.460 358 A N 1.023 123.849 122.820 0.010 0.000 2.555 358 A HA 0.107 4.427 4.320 0.000 0.000 0.233 358 A C -0.099 177.486 177.584 0.001 0.000 1.060 358 A CA 0.725 52.775 52.037 0.022 0.000 0.759 358 A CB -0.757 18.259 19.000 0.026 0.000 0.995 358 A HN 0.948 nan 8.150 nan 0.000 0.506 359 N N -0.637 118.067 118.700 0.006 0.000 2.735 359 N HA -0.209 4.531 4.740 0.000 0.000 0.248 359 N C 0.306 175.789 175.510 -0.045 0.000 1.083 359 N CA 0.813 53.851 53.050 -0.020 0.000 0.703 359 N CB -1.502 36.964 38.487 -0.036 0.000 1.005 359 N HN 0.982 nan 8.380 nan 0.000 0.550 360 S N -1.262 114.416 115.700 -0.037 0.000 2.448 360 S HA 0.322 4.792 4.470 0.000 0.000 0.271 360 S C 0.249 174.800 174.600 -0.081 0.000 1.145 360 S CA -0.869 57.267 58.200 -0.106 0.000 1.022 360 S CB 0.519 63.677 63.200 -0.070 0.000 1.202 360 S HN 0.212 nan 8.310 nan 0.000 0.479 361 H N 1.197 120.259 119.070 -0.014 0.000 2.972 361 H HA 0.424 4.981 4.556 0.000 0.000 0.343 361 H C 1.299 176.597 175.328 -0.050 0.000 1.054 361 H CA 1.355 57.381 56.048 -0.036 0.000 1.412 361 H CB -0.401 29.210 29.762 -0.251 0.000 1.385 361 H HN 1.132 nan 8.280 nan 0.000 0.600 362 G N 0.900 109.798 108.800 0.163 0.000 2.632 362 G HA2 0.122 4.082 3.960 0.000 0.000 0.224 362 G HA3 0.122 4.082 3.960 0.000 0.000 0.224 362 G C 0.246 175.236 174.900 0.149 0.000 1.341 362 G CA -0.013 45.166 45.100 0.132 0.000 0.880 362 G HN 1.453 nan 8.290 nan 0.000 0.566 363 G N -2.506 106.401 108.800 0.179 0.000 2.632 363 G HA2 0.326 4.286 3.960 0.000 0.000 0.224 363 G HA3 0.326 4.286 3.960 0.000 0.000 0.224 363 G C 1.009 175.962 174.900 0.087 0.000 1.341 363 G CA 1.738 46.922 45.100 0.140 0.000 0.880 363 G HN 2.609 nan 8.290 nan 0.000 0.566 364 V N -2.455 117.460 119.914 0.001 0.000 2.814 364 V HA 0.363 4.484 4.120 0.000 0.000 0.307 364 V C 1.240 177.336 176.094 0.003 0.000 1.089 364 V CA 0.135 62.414 62.300 -0.035 0.000 1.212 364 V CB -0.453 31.279 31.823 -0.153 0.000 0.912 364 V HN 2.531 nan 8.190 nan 0.000 0.497 365 c N 4.251 122.869 118.600 0.031 0.000 0.798 365 c HA -0.043 4.527 4.570 0.000 0.000 0.126 365 c C -1.832 172.287 174.090 0.048 0.000 0.299 365 c CA -0.558 55.786 56.329 0.025 0.000 1.638 365 c CB -1.862 40.641 42.510 -0.012 0.000 2.934 365 c HN 1.143 nan 8.230 nan 0.000 0.981 366 P HA 0.467 nan 4.420 nan 0.000 0.267 366 P C -0.406 176.989 177.300 0.159 0.000 1.205 366 P CA 0.836 63.978 63.100 0.071 0.000 0.765 366 P CB 0.541 32.135 31.700 -0.176 0.000 0.828 367 K N 1.403 121.973 120.400 0.283 0.000 2.541 367 K HA 0.683 5.004 4.320 0.000 0.000 0.250 367 K C -0.262 176.306 176.600 -0.053 0.000 0.950 367 K CA -0.631 55.704 56.287 0.080 0.000 0.805 367 K CB 1.509 33.967 32.500 -0.070 0.000 1.166 367 K HN 0.605 nan 8.250 nan 0.000 0.430 368 A N 1.715 124.422 122.820 -0.188 0.000 2.477 368 A HA 0.660 4.980 4.320 0.000 0.000 0.246 368 A C -0.880 176.361 177.584 -0.573 0.000 1.078 368 A CA 0.126 51.842 52.037 -0.535 0.000 0.770 368 A CB -0.353 18.453 19.000 -0.323 0.000 1.011 368 A HN 0.766 nan 8.150 nan 0.000 0.494 369 Y N 0.714 120.817 120.300 -0.328 0.000 2.338 369 Y HA 0.335 4.885 4.550 0.000 0.000 0.333 369 Y C -0.328 175.481 175.900 -0.152 0.000 0.968 369 Y CA -0.493 57.498 58.100 -0.182 0.000 1.123 369 Y CB 1.327 39.666 38.460 -0.201 0.000 1.165 369 Y HN 0.686 nan 8.280 nan 0.000 0.452 370 Y N 2.720 122.998 120.300 -0.036 0.000 2.544 370 Y HA 0.206 4.756 4.550 0.000 0.000 0.330 370 Y C 0.445 176.336 175.900 -0.016 0.000 1.136 370 Y CA 0.171 58.246 58.100 -0.041 0.000 1.417 370 Y CB 0.791 39.228 38.460 -0.039 0.000 1.229 370 Y HN 0.534 nan 8.280 nan 0.000 0.532 371 S N 8.636 123.931 115.700 -0.675 0.000 2.423 371 S HA 0.329 4.799 4.470 0.000 0.000 0.317 371 S C -1.799 172.399 174.600 -0.670 0.000 1.065 371 S CA -1.691 56.224 58.200 -0.475 0.000 1.111 371 S CB 0.759 63.813 63.200 -0.243 0.000 0.968 371 S HN 0.641 nan 8.310 nan 0.000 0.474 372 P HA -0.153 nan 4.420 nan 0.000 0.215 372 P C 1.773 179.020 177.300 -0.090 0.000 1.157 372 P CA 1.365 64.425 63.100 -0.066 0.000 0.868 372 P CB -0.204 31.539 31.700 0.071 0.000 0.788 373 V N -2.569 117.279 119.914 -0.111 0.000 2.407 373 V HA -0.072 4.048 4.120 0.000 0.000 0.248 373 V C 2.143 178.147 176.094 -0.150 0.000 1.055 373 V CA 2.368 64.600 62.300 -0.113 0.000 1.049 373 V CB -2.110 29.636 31.823 -0.128 0.000 0.662 373 V HN 0.131 nan 8.190 nan 0.000 0.455 374 G N -1.287 107.408 108.800 -0.174 0.000 2.777 374 G HA2 0.037 3.997 3.960 0.000 0.000 0.211 374 G HA3 0.037 3.997 3.960 0.000 0.000 0.211 374 G C 0.842 175.789 174.900 0.078 0.000 1.149 374 G CA 0.204 45.274 45.100 -0.051 0.000 0.785 374 G HN 0.471 nan 8.290 nan 0.000 0.536 375 K N -0.446 119.898 120.400 -0.093 0.000 3.016 375 K HA -0.217 4.103 4.320 0.000 0.000 0.262 375 K C 0.228 176.843 176.600 0.025 0.000 1.043 375 K CA 1.705 57.989 56.287 -0.004 0.000 0.761 375 K CB -1.977 30.582 32.500 0.099 0.000 1.230 375 K HN 0.821 nan 8.250 nan 0.000 0.485 376 K N -1.782 118.508 120.400 -0.184 0.000 2.615 376 K HA 0.360 4.680 4.320 0.000 0.000 0.291 376 K C -1.041 175.452 176.600 -0.179 0.000 1.017 376 K CA -1.047 55.210 56.287 -0.050 0.000 0.882 376 K CB 0.769 33.262 32.500 -0.012 0.000 1.522 376 K HN -0.187 nan 8.250 nan 0.000 0.412 377 N N 1.014 119.681 118.700 -0.055 0.000 2.497 377 N HA 0.242 4.982 4.740 0.000 0.000 0.268 377 N C -0.286 175.061 175.510 -0.272 0.000 1.171 377 N CA -0.087 52.865 53.050 -0.164 0.000 0.948 377 N CB 0.210 38.590 38.487 -0.178 0.000 1.069 377 N HN 0.564 nan 8.380 nan 0.000 0.460 378 I N -0.807 119.561 120.570 -0.337 0.000 3.133 378 I HA 0.627 4.797 4.170 0.000 0.000 0.311 378 I C -1.133 174.668 176.117 -0.527 0.000 1.072 378 I CA -0.864 60.265 61.300 -0.286 0.000 1.015 378 I CB 1.001 38.943 38.000 -0.096 0.000 1.233 378 I HN 0.226 nan 8.210 nan 0.000 0.473 379 Y N 1.254 121.550 120.300 -0.007 0.000 2.462 379 Y HA 0.628 5.178 4.550 0.000 0.000 0.346 379 Y C 0.011 175.912 175.900 0.003 0.000 0.976 379 Y CA -0.771 57.360 58.100 0.052 0.000 1.044 379 Y CB 2.055 40.519 38.460 0.007 0.000 1.230 379 Y HN 0.413 nan 8.280 nan 0.000 0.455 380 L N 2.689 124.001 121.223 0.149 0.000 2.872 380 L HA 0.175 4.515 4.340 0.000 0.000 0.245 380 L C 0.343 177.344 176.870 0.218 0.000 1.211 380 L CA -0.130 54.685 54.840 -0.041 0.000 1.013 380 L CB -0.229 41.539 42.059 -0.485 0.000 1.326 380 L HN 0.607 nan 8.230 nan 0.000 0.525 381 N N 0.228 119.063 118.700 0.225 0.000 3.259 381 N HA 0.037 4.777 4.740 0.000 0.000 0.308 381 N C -0.271 175.353 175.510 0.190 0.000 1.334 381 N CA -0.072 53.092 53.050 0.190 0.000 1.202 381 N CB 0.131 38.696 38.487 0.129 0.000 1.485 381 N HN 0.215 nan 8.380 nan 0.000 0.549 382 S N -2.020 113.837 115.700 0.261 0.000 2.618 382 S HA 0.947 5.417 4.470 0.000 0.000 0.277 382 S C -0.277 174.382 174.600 0.098 0.000 1.138 382 S CA -0.551 57.780 58.200 0.218 0.000 0.844 382 S CB 2.149 65.484 63.200 0.225 0.000 1.127 382 S HN 0.526 nan 8.310 nan 0.000 0.474 383 G N -0.234 108.552 108.800 -0.023 0.000 2.576 383 G HA2 0.643 4.603 3.960 0.000 0.000 0.290 383 G HA3 0.643 4.603 3.960 0.000 0.000 0.290 383 G C -1.899 172.521 174.900 -0.800 0.000 1.442 383 G CA -0.362 44.593 45.100 -0.243 0.000 0.792 383 G HN 1.616 nan 8.290 nan 0.000 0.491 384 L N -2.541 118.227 121.223 -0.759 0.000 2.465 384 L HA 0.984 5.324 4.340 0.000 0.000 0.257 384 L C -0.573 176.057 176.870 -0.398 0.000 0.988 384 L CA -0.784 53.525 54.840 -0.884 0.000 0.827 384 L CB 1.879 43.591 42.059 -0.578 0.000 1.397 384 L HN 0.493 nan 8.230 nan 0.000 0.410 385 T N 0.863 115.238 114.554 -0.298 0.000 2.881 385 T HA 0.644 4.994 4.350 0.000 0.000 0.290 385 T C -0.890 173.864 174.700 0.089 0.000 1.000 385 T CA -0.501 61.607 62.100 0.013 0.000 0.978 385 T CB 1.600 70.502 68.868 0.056 0.000 0.997 385 T HN 0.843 nan 8.240 nan 0.000 0.443 386 S N 1.104 116.919 115.700 0.192 0.000 2.501 386 S HA 0.520 4.990 4.470 0.000 0.000 0.301 386 S C 0.957 175.648 174.600 0.152 0.000 1.096 386 S CA -0.560 57.726 58.200 0.143 0.000 1.063 386 S CB 0.879 64.051 63.200 -0.048 0.000 1.042 386 S HN 0.831 nan 8.310 nan 0.000 0.494 387 T N 0.992 115.666 114.554 0.200 0.000 3.176 387 T HA 0.359 4.709 4.350 0.000 0.000 0.263 387 T C 0.109 174.797 174.700 -0.020 0.000 1.021 387 T CA -0.353 61.875 62.100 0.214 0.000 0.905 387 T CB -0.315 68.791 68.868 0.397 0.000 1.057 387 T HN 0.504 nan 8.240 nan 0.000 0.558 388 K N 1.119 121.298 120.400 -0.367 0.000 2.324 388 K HA 0.592 4.913 4.320 0.000 0.000 0.253 388 K C -1.666 174.719 176.600 -0.358 0.000 0.932 388 K CA -0.759 55.156 56.287 -0.620 0.000 0.799 388 K CB 1.135 32.839 32.500 -1.328 0.000 1.154 388 K HN 0.102 nan 8.250 nan 0.000 0.425 389 N N 2.396 120.957 118.700 -0.232 0.000 2.452 389 N HA 0.211 4.952 4.740 0.000 0.000 0.277 389 N C -1.721 173.743 175.510 -0.076 0.000 1.078 389 N CA -0.282 52.648 53.050 -0.201 0.000 0.947 389 N CB 0.536 38.970 38.487 -0.088 0.000 1.655 389 N HN 0.609 nan 8.380 nan 0.000 0.490 390 Y N 1.825 122.084 120.300 -0.068 0.000 3.108 390 Y HA -0.187 4.363 4.550 0.000 0.000 0.208 390 Y C 1.539 177.405 175.900 -0.056 0.000 1.245 390 Y CA 1.676 59.748 58.100 -0.048 0.000 1.171 390 Y CB -1.622 36.823 38.460 -0.024 0.000 1.331 390 Y HN 0.939 nan 8.280 nan 0.000 0.534 391 G N -2.456 106.340 108.800 -0.006 0.000 2.184 391 G HA2 -0.019 3.941 3.960 0.000 0.000 0.264 391 G HA3 -0.019 3.941 3.960 0.000 0.000 0.264 391 G C 0.197 175.089 174.900 -0.012 0.000 0.975 391 G CA 0.704 45.791 45.100 -0.022 0.000 0.642 391 G HN 1.183 nan 8.290 nan 0.000 0.536 392 K N -0.411 119.985 120.400 -0.007 0.000 2.443 392 K HA 0.873 5.193 4.320 0.000 0.000 0.251 392 K C 0.084 176.704 176.600 0.033 0.000 0.972 392 K CA 0.213 56.521 56.287 0.035 0.000 0.833 392 K CB 0.843 33.376 32.500 0.054 0.000 1.317 392 K HN 0.690 nan 8.250 nan 0.000 0.441 393 T N 2.549 117.178 114.554 0.124 0.000 2.834 393 T HA 0.363 4.713 4.350 0.000 0.000 0.298 393 T C 0.944 175.715 174.700 0.118 0.000 0.966 393 T CA -0.005 62.205 62.100 0.182 0.000 1.141 393 T CB -0.719 68.275 68.868 0.211 0.000 0.905 393 T HN 0.606 nan 8.240 nan 0.000 0.535 394 I N 1.265 121.905 120.570 0.117 0.000 2.945 394 I HA 0.409 4.579 4.170 0.000 0.000 0.292 394 I C 0.205 176.402 176.117 0.133 0.000 1.093 394 I CA -1.011 60.356 61.300 0.112 0.000 1.336 394 I CB 0.331 38.397 38.000 0.110 0.000 1.435 394 I HN 0.427 nan 8.210 nan 0.000 0.593 395 L N 2.984 124.272 121.223 0.109 0.000 2.483 395 L HA 0.048 4.388 4.340 0.000 0.000 0.276 395 L C 1.983 178.932 176.870 0.130 0.000 1.213 395 L CA 0.176 55.077 54.840 0.102 0.000 0.843 395 L CB 0.809 42.909 42.059 0.068 0.000 1.107 395 L HN 0.919 nan 8.230 nan 0.000 0.487 396 T N -1.164 113.464 114.554 0.123 0.000 2.788 396 T HA -0.202 4.148 4.350 0.000 0.000 0.268 396 T C 1.585 176.331 174.700 0.075 0.000 1.044 396 T CA 1.378 63.547 62.100 0.115 0.000 1.139 396 T CB -0.223 68.661 68.868 0.027 0.000 0.867 396 T HN 0.756 nan 8.240 nan 0.000 0.454 397 K N 1.351 121.783 120.400 0.053 0.000 2.097 397 K HA -0.119 4.201 4.320 0.000 0.000 0.206 397 K C 2.149 178.786 176.600 0.061 0.000 1.049 397 K CA 1.645 57.956 56.287 0.040 0.000 0.933 397 K CB -0.293 32.219 32.500 0.020 0.000 0.717 397 K HN 0.461 nan 8.250 nan 0.000 0.442 398 E N 0.974 121.221 120.200 0.079 0.000 2.047 398 E HA -0.131 4.219 4.350 0.000 0.000 0.191 398 E C 2.215 178.891 176.600 0.126 0.000 0.987 398 E CA 1.084 57.539 56.400 0.091 0.000 0.799 398 E CB -0.172 29.583 29.700 0.092 0.000 0.752 398 E HN 0.509 nan 8.360 nan 0.000 0.449 399 A N 1.724 124.647 122.820 0.172 0.000 1.902 399 A HA -0.244 4.076 4.320 0.000 0.000 0.217 399 A C 1.663 179.379 177.584 0.220 0.000 1.181 399 A CA 1.892 54.077 52.037 0.246 0.000 0.623 399 A CB -0.491 18.732 19.000 0.372 0.000 0.818 399 A HN 0.107 nan 8.150 nan 0.000 0.443 400 D N 0.082 120.575 120.400 0.156 0.000 2.123 400 D HA -0.140 4.500 4.640 0.000 0.000 0.196 400 D C 1.848 178.224 176.300 0.126 0.000 0.992 400 D CA 1.152 55.226 54.000 0.125 0.000 0.833 400 D CB -0.335 40.505 40.800 0.067 0.000 0.954 400 D HN 0.476 nan 8.370 nan 0.000 0.455 401 L N 0.056 121.343 121.223 0.106 0.000 2.179 401 L HA -0.075 4.265 4.340 0.000 0.000 0.208 401 L C 2.411 179.362 176.870 0.134 0.000 1.096 401 L CA 0.237 55.133 54.840 0.093 0.000 0.779 401 L CB -0.144 41.951 42.059 0.060 0.000 0.922 401 L HN -0.056 nan 8.230 nan 0.000 0.443 402 V N -0.311 119.689 119.914 0.142 0.000 2.255 402 V HA -0.303 3.817 4.120 0.000 0.000 0.247 402 V C 2.554 178.771 176.094 0.204 0.000 1.051 402 V CA 2.510 64.904 62.300 0.157 0.000 1.018 402 V CB -0.900 31.019 31.823 0.159 0.000 0.641 402 V HN 0.461 nan 8.190 nan 0.000 0.445 403 T N -0.510 114.156 114.554 0.186 0.000 2.788 403 T HA -0.191 4.159 4.350 0.000 0.000 0.268 403 T C 1.940 176.731 174.700 0.152 0.000 1.044 403 T CA 1.991 64.155 62.100 0.107 0.000 1.139 403 T CB -0.445 68.484 68.868 0.101 0.000 0.867 403 T HN 0.563 nan 8.240 nan 0.000 0.454 404 T N 0.672 115.349 114.554 0.204 0.000 2.720 404 T HA -0.167 4.183 4.350 0.000 0.000 0.268 404 T C 1.752 176.630 174.700 0.297 0.000 1.037 404 T CA 1.782 64.053 62.100 0.286 0.000 1.144 404 T CB -0.440 68.517 68.868 0.148 0.000 0.864 404 T HN 0.640 nan 8.240 nan 0.000 0.444 405 H N 1.104 120.253 119.070 0.131 0.000 2.321 405 H HA -0.061 4.495 4.556 0.000 0.000 0.300 405 H C 2.297 177.714 175.328 0.148 0.000 1.087 405 H CA 1.588 57.701 56.048 0.109 0.000 1.319 405 H CB 0.111 29.930 29.762 0.094 0.000 1.379 405 H HN 0.142 nan 8.280 nan 0.000 0.501 406 E N 0.751 121.179 120.200 0.380 0.000 2.051 406 E HA -0.138 4.212 4.350 0.000 0.000 0.192 406 E C 2.571 179.360 176.600 0.316 0.000 0.991 406 E CA 0.906 57.535 56.400 0.383 0.000 0.799 406 E CB -0.428 29.504 29.700 0.387 0.000 0.748 406 E HN 0.554 nan 8.360 nan 0.000 0.449 407 L N 0.432 121.820 121.223 0.275 0.000 2.191 407 L HA -0.107 4.233 4.340 0.000 0.000 0.212 407 L C 2.412 179.536 176.870 0.424 0.000 1.103 407 L CA 1.160 56.185 54.840 0.308 0.000 0.769 407 L CB -0.735 41.409 42.059 0.142 0.000 0.908 407 L HN 0.191 nan 8.230 nan 0.000 0.438 408 G N -1.143 107.883 108.800 0.375 0.000 2.421 408 G HA2 -0.248 3.713 3.960 0.000 0.000 0.216 408 G HA3 -0.248 3.713 3.960 0.000 0.000 0.216 408 G C 1.346 176.353 174.900 0.178 0.000 1.171 408 G CA 0.426 45.718 45.100 0.321 0.000 0.775 408 G HN 0.341 nan 8.290 nan 0.000 0.543 409 H N 0.821 119.987 119.070 0.160 0.000 2.319 409 H HA -0.083 4.473 4.556 0.000 0.000 0.297 409 H C 2.588 178.017 175.328 0.167 0.000 1.097 409 H CA 1.509 57.624 56.048 0.111 0.000 1.285 409 H CB -0.596 29.204 29.762 0.064 0.000 1.368 409 H HN 0.445 nan 8.280 nan 0.000 0.495 410 N N -0.057 118.857 118.700 0.356 0.000 2.149 410 N HA -0.155 4.586 4.740 0.000 0.000 0.188 410 N C 1.137 176.793 175.510 0.243 0.000 1.019 410 N CA 0.715 53.941 53.050 0.293 0.000 0.857 410 N CB -0.182 38.494 38.487 0.314 0.000 0.997 410 N HN 0.107 nan 8.380 nan 0.000 0.426 411 F N -0.261 119.749 119.950 0.100 0.000 2.802 411 F HA 0.158 4.685 4.527 0.000 0.000 0.300 411 F C 1.812 177.587 175.800 -0.041 0.000 1.168 411 F CA 0.550 58.564 58.000 0.023 0.000 1.433 411 F CB 0.166 39.163 39.000 -0.004 0.000 1.115 411 F HN 0.111 nan 8.300 nan 0.000 0.582 412 G N -0.599 108.297 108.800 0.160 0.000 2.201 412 G HA2 -0.089 3.871 3.960 0.000 0.000 0.212 412 G HA3 -0.089 3.871 3.960 0.000 0.000 0.212 412 G C 0.406 175.360 174.900 0.090 0.000 0.994 412 G CA -0.298 44.852 45.100 0.083 0.000 0.644 412 G HN 0.561 nan 8.290 nan 0.000 0.508 413 A N 0.641 123.525 122.820 0.106 0.000 2.407 413 A HA 0.629 4.950 4.320 0.000 0.000 0.248 413 A C 0.675 178.342 177.584 0.137 0.000 1.082 413 A CA 0.743 52.832 52.037 0.085 0.000 0.785 413 A CB 0.258 19.296 19.000 0.065 0.000 1.020 413 A HN 0.974 nan 8.150 nan 0.000 0.489 414 E N 1.552 121.815 120.200 0.105 0.000 2.446 414 E HA 0.401 4.751 4.350 0.000 0.000 0.251 414 E C -0.756 175.914 176.600 0.117 0.000 1.087 414 E CA -0.783 55.675 56.400 0.097 0.000 0.937 414 E CB 0.320 30.047 29.700 0.043 0.000 1.254 414 E HN 0.781 nan 8.360 nan 0.000 0.479 415 H N -0.008 119.170 119.070 0.181 0.000 2.771 415 H HA 0.055 4.611 4.556 0.000 0.000 0.364 415 H C -0.353 175.027 175.328 0.087 0.000 1.133 415 H CA -0.577 55.547 56.048 0.126 0.000 1.423 415 H CB 0.568 30.399 29.762 0.116 0.000 1.425 415 H HN 0.377 nan 8.280 nan 0.000 0.606 416 D N 3.076 123.622 120.400 0.243 0.000 2.368 416 D HA 0.036 4.677 4.640 0.000 0.000 0.240 416 D C -1.997 174.376 176.300 0.121 0.000 1.169 416 D CA -1.108 53.010 54.000 0.196 0.000 0.906 416 D CB 0.369 41.346 40.800 0.295 0.000 1.187 416 D HN 0.373 nan 8.370 nan 0.000 0.435 417 P HA 0.059 nan 4.420 nan 0.000 0.271 417 P C -0.224 177.140 177.300 0.105 0.000 1.218 417 P CA -0.369 62.786 63.100 0.092 0.000 0.780 417 P CB 0.655 32.418 31.700 0.105 0.000 0.901 418 D N 0.204 120.625 120.400 0.035 0.000 2.354 418 D HA 0.344 4.985 4.640 0.000 0.000 0.247 418 D C 0.885 177.307 176.300 0.202 0.000 1.138 418 D CA 0.123 54.178 54.000 0.091 0.000 0.958 418 D CB 0.806 41.601 40.800 -0.008 0.000 1.144 418 D HN 0.594 nan 8.370 nan 0.000 0.458 419 G N -0.131 108.828 108.800 0.265 0.000 2.554 419 G HA2 -0.167 3.793 3.960 0.000 0.000 0.253 419 G HA3 -0.167 3.793 3.960 0.000 0.000 0.253 419 G C -0.960 174.002 174.900 0.104 0.000 1.172 419 G CA 0.190 45.376 45.100 0.143 0.000 0.950 419 G HN 0.825 nan 8.290 nan 0.000 0.557 420 L N 0.875 122.143 121.223 0.075 0.000 2.385 420 L HA 0.948 5.288 4.340 0.000 0.000 0.273 420 L C 0.188 177.098 176.870 0.066 0.000 0.990 420 L CA 0.823 55.694 54.840 0.053 0.000 0.821 420 L CB 1.419 43.494 42.059 0.025 0.000 1.279 420 L HN 2.412 nan 8.230 nan 0.000 0.412 421 A N 3.361 126.226 122.820 0.075 0.000 2.515 421 A HA 0.339 4.659 4.320 0.000 0.000 0.292 421 A C 0.347 177.986 177.584 0.091 0.000 1.065 421 A CA 0.103 52.188 52.037 0.080 0.000 0.641 421 A CB 0.468 19.525 19.000 0.095 0.000 1.306 421 A HN 0.799 nan 8.150 nan 0.000 0.441 422 E N -0.614 119.636 120.200 0.083 0.000 2.130 422 E HA -0.209 4.141 4.350 0.000 0.000 0.196 422 E C 0.920 177.605 176.600 0.142 0.000 0.998 422 E CA 2.112 58.566 56.400 0.090 0.000 0.806 422 E CB -0.162 29.574 29.700 0.060 0.000 0.738 422 E HN 0.614 nan 8.360 nan 0.000 0.459 423 c N 0.171 118.858 118.600 0.145 0.000 2.693 423 c HA 0.558 5.128 4.570 0.000 0.000 0.286 423 c C 0.568 174.850 174.090 0.321 0.000 1.277 423 c CA 0.037 56.481 56.329 0.193 0.000 1.705 423 c CB -0.468 42.113 42.510 0.118 0.000 1.879 423 c HN 0.383 nan 8.230 nan 0.000 0.607 424 A N 1.221 124.190 122.820 0.248 0.000 3.156 424 A HA 0.563 4.883 4.320 0.000 0.000 0.311 424 A C -2.988 174.625 177.584 0.049 0.000 1.129 424 A CA -0.654 51.490 52.037 0.179 0.000 0.809 424 A CB 0.283 19.436 19.000 0.255 0.000 1.257 424 A HN 0.174 nan 8.150 nan 0.000 0.491 425 P HA 0.181 nan 4.420 nan 0.000 0.272 425 P C 0.009 177.237 177.300 -0.121 0.000 1.240 425 P CA -0.216 62.855 63.100 -0.049 0.000 0.791 425 P CB 0.653 32.299 31.700 -0.089 0.000 0.978 426 N N -0.630 118.015 118.700 -0.091 0.000 2.381 426 N HA 0.157 4.897 4.740 0.000 0.000 0.254 426 N C 1.379 176.804 175.510 -0.142 0.000 1.264 426 N CA 0.083 53.067 53.050 -0.110 0.000 0.942 426 N CB -0.780 37.668 38.487 -0.064 0.000 1.190 426 N HN 0.406 nan 8.380 nan 0.000 0.495 427 E N -0.017 120.093 120.200 -0.150 0.000 2.058 427 E HA -0.274 4.076 4.350 0.000 0.000 0.194 427 E C 1.398 177.964 176.600 -0.056 0.000 0.997 427 E CA 1.978 58.297 56.400 -0.136 0.000 0.801 427 E CB -1.438 28.203 29.700 -0.099 0.000 0.746 427 E HN 0.858 nan 8.360 nan 0.000 0.450 428 D N -0.377 119.997 120.400 -0.043 0.000 2.190 428 D HA -0.148 4.492 4.640 0.000 0.000 0.200 428 D C 1.892 178.174 176.300 -0.031 0.000 0.992 428 D CA 1.339 55.323 54.000 -0.026 0.000 0.854 428 D CB 0.076 40.863 40.800 -0.022 0.000 0.936 428 D HN 0.430 nan 8.370 nan 0.000 0.462 429 Q N -1.496 118.275 119.800 -0.049 0.000 2.246 429 Q HA 0.251 4.591 4.340 0.000 0.000 0.202 429 Q C 0.985 176.935 176.000 -0.083 0.000 0.883 429 Q CA 0.571 56.343 55.803 -0.050 0.000 0.952 429 Q CB 1.379 30.094 28.738 -0.040 0.000 1.078 429 Q HN 0.423 nan 8.270 nan 0.000 0.493 430 G N -0.469 108.275 108.800 -0.094 0.000 2.229 430 G HA2 -0.144 3.816 3.960 0.000 0.000 0.189 430 G HA3 -0.144 3.816 3.960 0.000 0.000 0.189 430 G C 0.520 175.306 174.900 -0.190 0.000 1.000 430 G CA -0.140 44.889 45.100 -0.119 0.000 0.663 430 G HN 0.722 nan 8.290 nan 0.000 0.493 431 G N 0.042 108.685 108.800 -0.263 0.000 2.681 431 G HA2 0.142 4.102 3.960 0.000 0.000 0.220 431 G HA3 0.142 4.102 3.960 0.000 0.000 0.220 431 G C -0.105 174.522 174.900 -0.455 0.000 1.353 431 G CA 0.138 44.998 45.100 -0.399 0.000 0.872 431 G HN 0.915 nan 8.290 nan 0.000 0.557 432 K N -0.442 119.673 120.400 -0.475 0.000 2.168 432 K HA 0.500 4.820 4.320 0.000 0.000 0.258 432 K C 0.022 176.405 176.600 -0.362 0.000 1.010 432 K CA -0.199 55.826 56.287 -0.437 0.000 0.929 432 K CB 0.374 32.499 32.500 -0.625 0.000 0.998 432 K HN 0.447 nan 8.250 nan 0.000 0.479 433 Y N -0.602 119.676 120.300 -0.038 0.000 2.340 433 Y HA 0.021 4.571 4.550 0.000 0.000 0.327 433 Y C 1.785 177.684 175.900 -0.002 0.000 1.321 433 Y CA -0.247 57.836 58.100 -0.027 0.000 1.433 433 Y CB 0.437 38.904 38.460 0.012 0.000 1.373 433 Y HN 0.311 nan 8.280 nan 0.000 0.538 434 V N 1.329 121.285 119.914 0.071 0.000 2.626 434 V HA -0.203 3.917 4.120 0.000 0.000 0.252 434 V C 1.442 177.647 176.094 0.184 0.000 1.067 434 V CA 1.648 63.946 62.300 -0.004 0.000 1.081 434 V CB -0.339 31.301 31.823 -0.304 0.000 0.686 434 V HN 0.709 nan 8.190 nan 0.000 0.468 435 M N -0.716 118.990 119.600 0.177 0.000 2.633 435 M HA 0.134 4.614 4.480 0.000 0.000 0.226 435 M C 0.410 176.907 176.300 0.329 0.000 1.137 435 M CA -0.438 54.988 55.300 0.210 0.000 1.020 435 M CB -1.458 31.220 32.600 0.129 0.000 1.675 435 M HN 0.395 nan 8.290 nan 0.000 0.500 436 Y N 3.747 124.153 120.300 0.178 0.000 2.702 436 Y HA 0.017 4.567 4.550 0.000 0.000 0.336 436 Y C -1.192 174.696 175.900 -0.021 0.000 1.235 436 Y CA -0.837 57.313 58.100 0.084 0.000 1.492 436 Y CB 0.550 39.036 38.460 0.042 0.000 1.308 436 Y HN 0.095 nan 8.280 nan 0.000 0.589 437 P HA -0.074 nan 4.420 nan 0.000 0.223 437 P C -0.252 176.853 177.300 -0.325 0.000 1.151 437 P CA 1.384 64.089 63.100 -0.659 0.000 0.787 437 P CB 0.333 31.665 31.700 -0.614 0.000 0.788 438 I N 0.371 120.860 120.570 -0.135 0.000 2.331 438 I HA 0.302 4.472 4.170 0.000 0.000 0.292 438 I C 0.543 176.728 176.117 0.113 0.000 0.998 438 I CA -1.322 60.006 61.300 0.046 0.000 1.267 438 I CB 1.431 39.529 38.000 0.163 0.000 1.386 438 I HN -0.155 nan 8.210 nan 0.000 0.476 439 A N 6.931 129.761 122.820 0.018 0.000 2.545 439 A HA 0.254 4.574 4.320 0.000 0.000 0.253 439 A C 0.362 177.976 177.584 0.051 0.000 1.074 439 A CA -0.370 51.667 52.037 0.000 0.000 0.760 439 A CB -0.271 18.723 19.000 -0.011 0.000 1.005 439 A HN 0.666 nan 8.150 nan 0.000 0.506 440 V N 2.637 122.584 119.914 0.055 0.000 2.673 440 V HA 0.214 4.334 4.120 0.000 0.000 0.303 440 V C 1.222 177.342 176.094 0.043 0.000 1.046 440 V CA 0.490 62.813 62.300 0.038 0.000 1.126 440 V CB 0.291 32.125 31.823 0.019 0.000 0.934 440 V HN 1.217 nan 8.190 nan 0.000 0.487 441 S N 2.201 117.934 115.700 0.056 0.000 2.453 441 S HA 0.216 4.686 4.470 0.000 0.000 0.231 441 S C 1.723 176.345 174.600 0.035 0.000 1.005 441 S CA 0.789 59.020 58.200 0.052 0.000 0.949 441 S CB -0.159 63.075 63.200 0.057 0.000 0.774 441 S HN 2.537 nan 8.310 nan 0.000 0.510 442 G N 1.322 110.142 108.800 0.035 0.000 2.194 442 G HA2 -0.234 3.726 3.960 0.000 0.000 0.236 442 G HA3 -0.234 3.726 3.960 0.000 0.000 0.236 442 G C 0.353 175.237 174.900 -0.028 0.000 0.987 442 G CA 0.307 45.411 45.100 0.006 0.000 0.635 442 G HN 0.499 nan 8.290 nan 0.000 0.520 443 D N 0.709 121.076 120.400 -0.055 0.000 2.378 443 D HA 0.099 4.739 4.640 0.000 0.000 0.222 443 D C 0.954 176.999 176.300 -0.424 0.000 0.980 443 D CA 0.912 54.773 54.000 -0.232 0.000 0.907 443 D CB -0.031 40.578 40.800 -0.318 0.000 0.899 443 D HN 0.706 nan 8.370 nan 0.000 0.527 444 H N -1.818 117.207 119.070 -0.076 0.000 2.747 444 H HA 0.331 4.887 4.556 0.000 0.000 0.371 444 H C 1.327 176.590 175.328 -0.108 0.000 1.161 444 H CA -0.049 55.941 56.048 -0.096 0.000 1.167 444 H CB 1.521 31.208 29.762 -0.125 0.000 1.732 444 H HN -0.026 nan 8.280 nan 0.000 0.544 445 E N 1.648 121.854 120.200 0.010 0.000 2.097 445 E HA -0.212 4.138 4.350 0.000 0.000 0.196 445 E C 1.220 177.768 176.600 -0.086 0.000 1.000 445 E CA 1.734 58.108 56.400 -0.043 0.000 0.804 445 E CB -0.462 29.212 29.700 -0.043 0.000 0.740 445 E HN 0.524 nan 8.360 nan 0.000 0.454 446 N N 0.556 119.152 118.700 -0.173 0.000 2.494 446 N HA -0.038 4.702 4.740 0.000 0.000 0.182 446 N C 1.424 176.803 175.510 -0.219 0.000 1.076 446 N CA 0.788 53.651 53.050 -0.312 0.000 0.908 446 N CB -0.293 37.710 38.487 -0.807 0.000 0.967 446 N HN 0.621 nan 8.380 nan 0.000 0.449 447 N N 0.837 119.456 118.700 -0.136 0.000 2.205 447 N HA -0.097 4.644 4.740 0.000 0.000 0.186 447 N C 0.433 175.896 175.510 -0.078 0.000 1.015 447 N CA 0.850 53.850 53.050 -0.084 0.000 0.862 447 N CB 0.035 38.506 38.487 -0.027 0.000 0.986 447 N HN 0.225 nan 8.380 nan 0.000 0.429 448 K N 0.230 120.582 120.400 -0.079 0.000 2.577 448 K HA 0.271 4.591 4.320 0.000 0.000 0.210 448 K C -0.371 176.149 176.600 -0.135 0.000 1.048 448 K CA 0.119 56.347 56.287 -0.098 0.000 1.188 448 K CB 0.431 32.896 32.500 -0.058 0.000 0.910 448 K HN 0.122 nan 8.250 nan 0.000 0.483 449 M N 0.041 119.570 119.600 -0.118 0.000 2.593 449 M HA 0.387 4.867 4.480 0.000 0.000 0.290 449 M C -1.011 175.239 176.300 -0.084 0.000 1.244 449 M CA -0.914 54.357 55.300 -0.049 0.000 0.857 449 M CB 1.759 34.456 32.600 0.163 0.000 1.738 449 M HN -0.136 nan 8.290 nan 0.000 0.461 450 F N 0.592 120.531 119.950 -0.017 0.000 2.385 450 F HA 0.371 4.898 4.527 0.000 0.000 0.336 450 F C 1.028 176.565 175.800 -0.437 0.000 1.100 450 F CA -0.252 57.684 58.000 -0.105 0.000 1.116 450 F CB 1.331 40.257 39.000 -0.122 0.000 1.166 450 F HN 0.535 nan 8.300 nan 0.000 0.511 451 S N 1.973 117.420 115.700 -0.421 0.000 2.608 451 S HA 0.082 4.552 4.470 0.000 0.000 0.261 451 S C 0.976 175.367 174.600 -0.348 0.000 1.314 451 S CA -0.772 56.872 58.200 -0.927 0.000 0.992 451 S CB 0.919 63.855 63.200 -0.441 0.000 0.935 451 S HN 0.626 nan 8.310 nan 0.000 0.564 452 Q N 0.284 119.909 119.800 -0.292 0.000 2.135 452 Q HA -0.109 4.231 4.340 0.000 0.000 0.204 452 Q C 2.503 178.488 176.000 -0.026 0.000 0.981 452 Q CA 1.696 57.437 55.803 -0.104 0.000 0.856 452 Q CB -1.444 27.252 28.738 -0.070 0.000 0.902 452 Q HN 0.851 nan 8.270 nan 0.000 0.425 453 c N 0.101 118.694 118.600 -0.013 0.000 2.432 453 c HA -0.090 4.480 4.570 0.000 0.000 0.277 453 c C 2.999 177.129 174.090 0.066 0.000 1.249 453 c CA 0.956 57.307 56.329 0.036 0.000 1.725 453 c CB -1.063 41.481 42.510 0.058 0.000 2.028 453 c HN 0.477 nan 8.230 nan 0.000 0.477 454 S N 0.487 116.242 115.700 0.092 0.000 2.368 454 S HA -0.176 4.294 4.470 0.000 0.000 0.225 454 S C 1.878 176.564 174.600 0.143 0.000 1.030 454 S CA 1.356 59.645 58.200 0.147 0.000 0.999 454 S CB -0.261 63.127 63.200 0.314 0.000 0.844 454 S HN 0.642 nan 8.310 nan 0.000 0.459 455 K N 0.984 121.493 120.400 0.182 0.000 2.103 455 K HA -0.165 4.155 4.320 0.000 0.000 0.207 455 K C 2.438 179.179 176.600 0.234 0.000 1.048 455 K CA 1.197 57.677 56.287 0.322 0.000 0.930 455 K CB -0.189 32.439 32.500 0.213 0.000 0.716 455 K HN 0.390 nan 8.250 nan 0.000 0.444 456 Q N 0.602 120.475 119.800 0.121 0.000 2.050 456 Q HA -0.153 4.187 4.340 0.000 0.000 0.202 456 Q C 1.954 178.007 176.000 0.088 0.000 0.980 456 Q CA 1.900 57.756 55.803 0.088 0.000 0.840 456 Q CB 0.118 28.882 28.738 0.044 0.000 0.898 456 Q HN 0.190 nan 8.270 nan 0.000 0.424 457 S N 0.406 116.142 115.700 0.060 0.000 2.368 457 S HA -0.073 4.397 4.470 0.000 0.000 0.224 457 S C 1.885 176.474 174.600 -0.017 0.000 1.029 457 S CA 1.022 59.237 58.200 0.026 0.000 0.988 457 S CB -0.159 63.060 63.200 0.032 0.000 0.838 457 S HN 0.360 nan 8.310 nan 0.000 0.462 458 I N 0.160 120.701 120.570 -0.048 0.000 2.252 458 I HA -0.176 3.994 4.170 0.000 0.000 0.245 458 I C 2.267 178.213 176.117 -0.284 0.000 1.102 458 I CA 1.229 62.392 61.300 -0.228 0.000 1.385 458 I CB -0.369 37.310 38.000 -0.535 0.000 1.064 458 I HN 0.252 nan 8.210 nan 0.000 0.414 459 Y N 2.356 122.531 120.300 -0.208 0.000 2.151 459 Y HA -0.403 4.147 4.550 0.000 0.000 0.284 459 Y C 2.724 178.507 175.900 -0.194 0.000 1.166 459 Y CA 2.842 60.844 58.100 -0.164 0.000 1.163 459 Y CB -0.619 37.820 38.460 -0.036 0.000 0.974 459 Y HN 0.085 nan 8.280 nan 0.000 0.511 460 K N -0.445 119.902 120.400 -0.087 0.000 2.032 460 K HA -0.174 4.146 4.320 0.000 0.000 0.209 460 K C 2.039 178.488 176.600 -0.251 0.000 1.048 460 K CA 2.236 58.432 56.287 -0.151 0.000 0.927 460 K CB -1.769 30.699 32.500 -0.053 0.000 0.712 460 K HN 0.505 nan 8.250 nan 0.000 0.441 461 T N 0.993 115.404 114.554 -0.239 0.000 2.652 461 T HA -0.088 4.262 4.350 0.000 0.000 0.267 461 T C 2.021 176.468 174.700 -0.421 0.000 1.039 461 T CA 1.567 63.498 62.100 -0.281 0.000 1.153 461 T CB -0.323 68.406 68.868 -0.232 0.000 0.863 461 T HN 0.433 nan 8.240 nan 0.000 0.428 462 I N 1.362 121.631 120.570 -0.500 0.000 2.142 462 I HA -0.174 3.997 4.170 0.000 0.000 0.240 462 I C 3.268 179.065 176.117 -0.532 0.000 1.078 462 I CA 1.825 62.763 61.300 -0.603 0.000 1.343 462 I CB -0.774 36.834 38.000 -0.653 0.000 1.046 462 I HN 0.373 nan 8.210 nan 0.000 0.405 463 E N 0.673 120.516 120.200 -0.594 0.000 2.160 463 E HA -0.265 4.085 4.350 0.000 0.000 0.195 463 E C 2.159 178.571 176.600 -0.314 0.000 0.991 463 E CA 1.907 58.017 56.400 -0.484 0.000 0.810 463 E CB -0.803 28.535 29.700 -0.603 0.000 0.742 463 E HN 0.710 nan 8.360 nan 0.000 0.466 464 S N -1.527 113.987 115.700 -0.310 0.000 2.492 464 S HA 0.174 4.644 4.470 0.000 0.000 0.218 464 S C 1.833 176.279 174.600 -0.255 0.000 1.016 464 S CA 0.710 58.770 58.200 -0.235 0.000 0.916 464 S CB 0.327 63.414 63.200 -0.188 0.000 0.791 464 S HN 0.459 nan 8.310 nan 0.000 0.513 465 K N 0.416 120.594 120.400 -0.370 0.000 2.380 465 K HA 0.483 4.803 4.320 0.000 0.000 0.198 465 K C 2.052 178.286 176.600 -0.610 0.000 1.070 465 K CA 0.512 56.547 56.287 -0.420 0.000 1.040 465 K CB 0.230 32.480 32.500 -0.418 0.000 0.903 465 K HN 0.340 nan 8.250 nan 0.000 0.549 466 A N 1.620 124.000 122.820 -0.733 0.000 1.877 466 A HA -0.252 4.068 4.320 0.000 0.000 0.216 466 A C 2.405 179.861 177.584 -0.212 0.000 1.186 466 A CA 2.245 53.849 52.037 -0.723 0.000 0.620 466 A CB -1.013 17.785 19.000 -0.337 0.000 0.822 466 A HN 0.347 nan 8.150 nan 0.000 0.443 467 Q N -0.304 119.409 119.800 -0.146 0.000 2.135 467 Q HA -0.231 4.109 4.340 0.000 0.000 0.204 467 Q C 1.945 177.910 176.000 -0.057 0.000 0.981 467 Q CA 2.156 57.923 55.803 -0.061 0.000 0.856 467 Q CB -0.824 27.880 28.738 -0.057 0.000 0.902 467 Q HN 0.904 nan 8.270 nan 0.000 0.425 468 E N -1.005 119.133 120.200 -0.103 0.000 2.047 468 E HA -0.111 4.239 4.350 0.000 0.000 0.191 468 E C 1.828 178.414 176.600 -0.023 0.000 0.987 468 E CA 1.895 58.253 56.400 -0.070 0.000 0.799 468 E CB -0.053 29.589 29.700 -0.097 0.000 0.752 468 E HN 0.919 nan 8.360 nan 0.000 0.449 469 c N -1.195 117.410 118.600 0.009 0.000 4.015 469 c HA 0.451 5.021 4.570 0.000 0.000 0.323 469 c C 0.095 174.341 174.090 0.259 0.000 1.724 469 c CA -0.982 55.406 56.329 0.098 0.000 1.828 469 c CB -0.855 41.699 42.510 0.074 0.000 3.083 469 c HN 0.025 nan 8.230 nan 0.000 0.640 470 F N 3.217 123.148 119.950 -0.031 0.000 2.450 470 F HA 0.585 5.112 4.527 0.000 0.000 0.339 470 F C 0.775 176.576 175.800 0.001 0.000 1.146 470 F CA 0.251 58.248 58.000 -0.004 0.000 1.267 470 F CB 0.445 39.472 39.000 0.046 0.000 1.178 470 F HN 0.387 nan 8.300 nan 0.000 0.585 471 Q N -0.054 119.832 119.800 0.144 0.000 2.668 471 Q HA 0.587 4.927 4.340 0.000 0.000 0.298 471 Q C -0.325 175.692 176.000 0.028 0.000 1.071 471 Q CA -1.024 54.819 55.803 0.066 0.000 0.789 471 Q CB 1.252 30.005 28.738 0.026 0.000 1.497 471 Q HN 0.653 nan 8.270 nan 0.000 0.460 472 E N 0.772 120.978 120.200 0.009 0.000 2.371 472 E HA 0.190 4.540 4.350 0.000 0.000 0.257 472 E C -0.263 176.323 176.600 -0.024 0.000 1.134 472 E CA -0.199 56.193 56.400 -0.013 0.000 0.919 472 E CB 0.365 30.059 29.700 -0.009 0.000 1.025 472 E HN 0.379 nan 8.360 nan 0.000 0.438 473 R N 0.000 120.481 120.500 -0.032 0.000 2.786 473 R HA 0.000 4.340 4.340 0.000 0.000 0.208 473 R CA 0.000 56.082 56.100 -0.029 0.000 0.921 473 R CB 0.000 30.283 30.300 -0.029 0.000 0.687 473 R HN 0.000 nan 8.270 nan 0.000 0.535