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 2i47_1_D DATA FIRST_RESID 220 DATA SEQUENCE PMKNTcKLLV VADHRFYRYM GRGEESTTTN YLIELIDRVD DIYRNTAWDN DATA SEQUENCE AGFKGYGIQI EQIRILKSPQ EVKPGEKHYN MAKSYPNEEK DAWDVKMLLE DATA SEQUENCE QFSFDIAEEA SKVcLAHLFT YQDFDMGTLG LAYVGSPRAN SHGGVcPKAY DATA SEQUENCE YSPVGKKNIY LNSGLTSTKN YGKTILTKEA DLVTTHELGH NFGAEHDPDG DATA SEQUENCE LAEcAPNEDQ GGKYVMYPIA VSGDHENNKM FSQcSKQSIY KTIESKAQEc DATA SEQUENCE FQERS 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 0.000 177.298 177.300 -0.004 0.000 1.155 220 P CA 0.000 63.114 63.100 0.023 0.000 0.800 220 P CB 0.000 31.692 31.700 -0.013 0.000 0.726 221 M N 0.256 119.868 119.600 0.022 0.000 2.551 221 M HA 0.162 4.642 4.480 -0.000 0.000 0.252 221 M C -0.010 176.317 176.300 0.045 0.000 1.219 221 M CA 0.512 55.823 55.300 0.018 0.000 0.978 221 M CB 0.275 32.887 32.600 0.021 0.000 1.533 221 M HN -0.026 nan 8.290 nan 0.000 0.474 222 K N 1.314 121.760 120.400 0.076 0.000 2.920 222 K HA 0.187 4.507 4.320 -0.000 0.000 0.175 222 K C -0.237 176.527 176.600 0.274 0.000 1.099 222 K CA -0.179 56.211 56.287 0.171 0.000 0.939 222 K CB 0.278 32.880 32.500 0.170 0.000 1.148 222 K HN 0.115 nan 8.250 nan 0.000 0.613 223 N N -0.868 117.934 118.700 0.169 0.000 2.160 223 N HA 0.025 4.765 4.740 -0.000 0.000 0.226 223 N C -0.666 174.975 175.510 0.218 0.000 1.256 223 N CA -0.327 52.783 53.050 0.100 0.000 0.890 223 N CB 0.950 39.139 38.487 -0.498 0.000 1.116 223 N HN -0.059 nan 8.380 nan 0.000 0.517 224 T N 0.567 115.172 114.554 0.085 0.000 2.841 224 T HA 0.291 4.641 4.350 -0.000 0.000 0.285 224 T C -1.063 173.375 174.700 -0.436 0.000 0.991 224 T CA -0.595 61.430 62.100 -0.124 0.000 0.966 224 T CB 1.578 70.411 68.868 -0.058 0.000 0.962 224 T HN 0.272 nan 8.240 nan 0.000 0.438 225 c N 6.056 124.267 118.600 -0.648 0.000 2.256 225 c HA 0.417 4.987 4.570 -0.000 0.000 0.333 225 c C 0.291 174.223 174.090 -0.262 0.000 1.183 225 c CA -0.961 54.951 56.329 -0.696 0.000 1.692 225 c CB -1.245 40.808 42.510 -0.761 0.000 2.274 225 c HN 0.635 nan 8.230 nan 0.000 0.509 226 K N 5.939 126.234 120.400 -0.175 0.000 2.298 226 K HA 0.401 4.721 4.320 -0.000 0.000 0.280 226 K C -0.378 176.194 176.600 -0.048 0.000 1.032 226 K CA 0.172 56.410 56.287 -0.082 0.000 0.958 226 K CB 0.842 33.310 32.500 -0.054 0.000 0.978 226 K HN 0.720 nan 8.250 nan 0.000 0.472 227 L N 3.057 124.273 121.223 -0.012 0.000 2.325 227 L HA 0.387 4.727 4.340 -0.000 0.000 0.278 227 L C -0.156 176.746 176.870 0.053 0.000 1.023 227 L CA -1.341 53.519 54.840 0.033 0.000 0.811 227 L CB 1.231 43.323 42.059 0.055 0.000 1.249 227 L HN 0.318 nan 8.230 nan 0.000 0.431 228 L N 3.852 125.122 121.223 0.078 0.000 2.260 228 L HA 0.424 4.764 4.340 -0.000 0.000 0.289 228 L C -0.607 176.373 176.870 0.183 0.000 1.057 228 L CA 0.051 54.954 54.840 0.106 0.000 0.811 228 L CB 1.240 43.348 42.059 0.081 0.000 1.184 228 L HN 0.268 nan 8.230 nan 0.000 0.429 229 V N 6.290 126.312 119.914 0.182 0.000 2.370 229 V HA 0.507 4.627 4.120 -0.000 0.000 0.283 229 V C -0.288 175.942 176.094 0.226 0.000 1.023 229 V CA -0.558 61.895 62.300 0.255 0.000 0.857 229 V CB 1.685 33.633 31.823 0.209 0.000 0.985 229 V HN 0.542 nan 8.190 nan 0.000 0.443 230 V N 4.068 124.141 119.914 0.265 0.000 2.540 230 V HA 0.795 4.915 4.120 -0.000 0.000 0.302 230 V C 0.199 176.397 176.094 0.174 0.000 1.035 230 V CA -0.606 61.831 62.300 0.227 0.000 0.873 230 V CB 1.871 33.885 31.823 0.319 0.000 0.992 230 V HN 0.942 nan 8.190 nan 0.000 0.428 231 A N 3.542 126.453 122.820 0.151 0.000 2.287 231 A HA 0.729 5.048 4.320 -0.000 0.000 0.317 231 A C -0.199 177.514 177.584 0.216 0.000 1.220 231 A CA -0.671 51.444 52.037 0.130 0.000 0.835 231 A CB 0.531 19.645 19.000 0.190 0.000 1.180 231 A HN 0.913 nan 8.150 nan 0.000 0.500 232 D N 1.499 122.037 120.400 0.230 0.000 2.414 232 D HA -0.027 4.613 4.640 -0.000 0.000 0.251 232 D C 1.342 177.781 176.300 0.232 0.000 1.252 232 D CA 0.154 54.288 54.000 0.222 0.000 0.999 232 D CB 0.063 40.968 40.800 0.175 0.000 1.093 232 D HN 0.698 nan 8.370 nan 0.000 0.515 233 H N -0.143 119.041 119.070 0.189 0.000 2.456 233 H HA -0.057 4.499 4.556 -0.000 0.000 0.296 233 H C 1.401 176.908 175.328 0.299 0.000 1.079 233 H CA 1.087 57.269 56.048 0.223 0.000 1.322 233 H CB -0.100 29.752 29.762 0.150 0.000 1.388 233 H HN 0.366 nan 8.280 nan 0.000 0.538 234 R N -0.319 120.030 120.500 -0.252 0.000 2.066 234 R HA -0.077 4.262 4.340 -0.000 0.000 0.232 234 R C 2.342 178.807 176.300 0.275 0.000 1.131 234 R CA 1.407 57.547 56.100 0.066 0.000 0.955 234 R CB -0.530 29.792 30.300 0.038 0.000 0.851 234 R HN 0.246 nan 8.270 nan 0.000 0.432 235 F N 0.841 120.878 119.950 0.146 0.000 2.102 235 F HA -0.262 4.265 4.527 -0.000 0.000 0.298 235 F C 2.351 178.199 175.800 0.079 0.000 1.105 235 F CA 1.338 59.419 58.000 0.135 0.000 1.239 235 F CB -0.444 38.661 39.000 0.175 0.000 0.991 235 F HN -0.033 nan 8.300 nan 0.000 0.474 236 Y N 1.256 121.659 120.300 0.173 0.000 2.114 236 Y HA -0.300 4.249 4.550 -0.000 0.000 0.282 236 Y C 2.761 178.585 175.900 -0.127 0.000 1.165 236 Y CA 2.474 60.605 58.100 0.051 0.000 1.148 236 Y CB -0.803 37.721 38.460 0.107 0.000 0.972 236 Y HN 0.109 nan 8.280 nan 0.000 0.504 237 R N -1.323 119.075 120.500 -0.169 0.000 2.062 237 R HA -0.186 4.154 4.340 -0.000 0.000 0.231 237 R C 1.998 177.882 176.300 -0.693 0.000 1.136 237 R CA 2.146 57.943 56.100 -0.506 0.000 0.948 237 R CB -0.736 29.280 30.300 -0.474 0.000 0.845 237 R HN 0.463 nan 8.270 nan 0.000 0.430 238 Y N -0.845 119.189 120.300 -0.445 0.000 2.397 238 Y HA 0.050 4.599 4.550 -0.000 0.000 0.292 238 Y C 2.254 177.675 175.900 -0.798 0.000 1.115 238 Y CA 0.454 58.141 58.100 -0.689 0.000 1.208 238 Y CB 0.230 38.002 38.460 -1.147 0.000 1.046 238 Y HN 0.045 nan 8.280 nan 0.000 0.552 239 M N -1.461 117.671 119.600 -0.781 0.000 2.556 239 M HA 0.208 4.688 4.480 -0.000 0.000 0.264 239 M C 2.093 177.980 176.300 -0.688 0.000 1.163 239 M CA 1.047 55.786 55.300 -0.935 0.000 1.186 239 M CB -1.107 30.451 32.600 -1.736 0.000 1.321 239 M HN 0.261 nan 8.290 nan 0.000 0.485 240 G N -0.222 108.248 108.800 -0.550 0.000 3.042 240 G HA2 -0.035 3.924 3.960 -0.000 0.000 0.212 240 G HA3 -0.035 3.924 3.960 -0.000 0.000 0.212 240 G C 0.427 175.121 174.900 -0.343 0.000 1.166 240 G CA -0.176 44.734 45.100 -0.317 0.000 0.767 240 G HN 0.350 nan 8.290 nan 0.000 0.546 241 R N -0.811 119.440 120.500 -0.414 0.000 3.516 241 R HA -0.180 4.160 4.340 -0.000 0.000 0.271 241 R C 1.398 177.427 176.300 -0.453 0.000 1.098 241 R CA 0.760 56.631 56.100 -0.381 0.000 0.732 241 R CB -2.531 27.616 30.300 -0.254 0.000 1.152 241 R HN 1.325 nan 8.270 nan 0.000 0.455 242 G N -0.280 108.070 108.800 -0.749 0.000 2.225 242 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.267 242 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.267 242 G C -0.185 174.320 174.900 -0.658 0.000 1.024 242 G CA 0.882 45.356 45.100 -1.044 0.000 0.784 242 G HN 0.557 nan 8.290 nan 0.000 0.507 243 E N -0.918 119.023 120.200 -0.432 0.000 2.234 243 E HA 0.369 4.719 4.350 -0.000 0.000 0.266 243 E C 0.796 177.473 176.600 0.128 0.000 0.877 243 E CA -0.585 55.771 56.400 -0.074 0.000 0.758 243 E CB 1.879 31.533 29.700 -0.076 0.000 1.170 243 E HN 0.267 nan 8.360 nan 0.000 0.415 244 E N 2.098 122.434 120.200 0.226 0.000 2.051 244 E HA -0.217 4.133 4.350 -0.000 0.000 0.192 244 E C 1.709 178.392 176.600 0.139 0.000 0.991 244 E CA 2.025 58.558 56.400 0.221 0.000 0.799 244 E CB 0.177 29.963 29.700 0.145 0.000 0.748 244 E HN 0.546 nan 8.360 nan 0.000 0.449 245 S N -0.208 115.546 115.700 0.089 0.000 2.348 245 S HA -0.173 4.297 4.470 -0.000 0.000 0.221 245 S C 2.165 176.807 174.600 0.070 0.000 1.033 245 S CA 1.766 60.005 58.200 0.066 0.000 1.010 245 S CB -0.981 62.244 63.200 0.042 0.000 0.891 245 S HN 0.231 nan 8.310 nan 0.000 0.442 246 T N 2.243 116.828 114.554 0.052 0.000 2.684 246 T HA -0.095 4.255 4.350 -0.000 0.000 0.267 246 T C 2.046 176.803 174.700 0.095 0.000 1.036 246 T CA 2.016 64.143 62.100 0.045 0.000 1.148 246 T CB -1.127 67.728 68.868 -0.021 0.000 0.863 246 T HN 0.615 nan 8.240 nan 0.000 0.436 247 T N 1.787 116.410 114.554 0.116 0.000 2.708 247 T HA -0.112 4.237 4.350 -0.000 0.000 0.266 247 T C 2.319 177.160 174.700 0.235 0.000 1.037 247 T CA 1.647 63.875 62.100 0.214 0.000 1.146 247 T CB -0.778 68.283 68.868 0.321 0.000 0.865 247 T HN 0.387 nan 8.240 nan 0.000 0.435 248 T N 2.708 117.361 114.554 0.165 0.000 2.652 248 T HA -0.127 4.223 4.350 -0.000 0.000 0.267 248 T C 2.067 176.823 174.700 0.094 0.000 1.039 248 T CA 1.196 63.364 62.100 0.113 0.000 1.153 248 T CB -0.448 68.471 68.868 0.084 0.000 0.863 248 T HN 0.305 nan 8.240 nan 0.000 0.428 249 N N 0.351 119.109 118.700 0.096 0.000 2.166 249 N HA -0.084 4.656 4.740 -0.000 0.000 0.186 249 N C 1.548 177.105 175.510 0.078 0.000 1.019 249 N CA 0.985 54.076 53.050 0.069 0.000 0.856 249 N CB -0.586 37.938 38.487 0.061 0.000 0.993 249 N HN 0.482 nan 8.380 nan 0.000 0.426 250 Y N 1.563 121.878 120.300 0.026 0.000 2.145 250 Y HA -0.089 4.460 4.550 -0.000 0.000 0.286 250 Y C 2.191 178.086 175.900 -0.009 0.000 1.145 250 Y CA 1.404 59.524 58.100 0.033 0.000 1.148 250 Y CB -0.289 38.220 38.460 0.082 0.000 0.981 250 Y HN -0.025 nan 8.280 nan 0.000 0.507 251 L N -0.676 120.610 121.223 0.106 0.000 2.056 251 L HA -0.209 4.131 4.340 -0.000 0.000 0.207 251 L C 2.379 179.161 176.870 -0.147 0.000 1.078 251 L CA 1.178 55.921 54.840 -0.160 0.000 0.749 251 L CB -0.530 41.376 42.059 -0.254 0.000 0.901 251 L HN 0.268 nan 8.230 nan 0.000 0.433 252 I N -0.152 120.377 120.570 -0.068 0.000 2.163 252 I HA -0.293 3.877 4.170 -0.000 0.000 0.243 252 I C 2.505 178.576 176.117 -0.075 0.000 1.085 252 I CA 1.470 62.738 61.300 -0.053 0.000 1.347 252 I CB -0.246 37.742 38.000 -0.020 0.000 1.044 252 I HN 0.311 nan 8.210 nan 0.000 0.408 253 E N 0.571 120.709 120.200 -0.105 0.000 2.072 253 E HA -0.235 4.115 4.350 -0.000 0.000 0.191 253 E C 2.250 178.756 176.600 -0.156 0.000 0.985 253 E CA 1.060 57.385 56.400 -0.125 0.000 0.801 253 E CB -0.113 29.498 29.700 -0.149 0.000 0.750 253 E HN 0.458 nan 8.360 nan 0.000 0.452 254 L N 1.053 122.133 121.223 -0.239 0.000 2.017 254 L HA -0.185 4.155 4.340 -0.000 0.000 0.208 254 L C 2.226 179.054 176.870 -0.070 0.000 1.073 254 L CA 1.037 55.764 54.840 -0.189 0.000 0.745 254 L CB -0.090 41.827 42.059 -0.238 0.000 0.894 254 L HN 0.101 nan 8.230 nan 0.000 0.432 255 I N 0.353 120.882 120.570 -0.067 0.000 2.286 255 I HA -0.299 3.871 4.170 -0.000 0.000 0.248 255 I C 2.209 178.316 176.117 -0.017 0.000 1.115 255 I CA 1.752 63.040 61.300 -0.020 0.000 1.392 255 I CB -1.398 36.590 38.000 -0.020 0.000 1.065 255 I HN 0.465 nan 8.210 nan 0.000 0.418 256 D N 0.837 121.220 120.400 -0.029 0.000 2.117 256 D HA -0.190 4.450 4.640 -0.000 0.000 0.197 256 D C 2.363 178.664 176.300 0.002 0.000 0.987 256 D CA 1.373 55.364 54.000 -0.014 0.000 0.829 256 D CB 0.076 40.861 40.800 -0.024 0.000 0.961 256 D HN 0.179 nan 8.370 nan 0.000 0.460 257 R N -0.288 120.207 120.500 -0.009 0.000 2.092 257 R HA -0.049 4.290 4.340 -0.000 0.000 0.231 257 R C 2.413 178.742 176.300 0.048 0.000 1.119 257 R CA 0.958 57.062 56.100 0.008 0.000 0.970 257 R CB -0.299 29.993 30.300 -0.013 0.000 0.864 257 R HN 0.178 nan 8.270 nan 0.000 0.440 258 V N 1.376 121.326 119.914 0.061 0.000 2.358 258 V HA -0.235 3.885 4.120 -0.000 0.000 0.246 258 V C 1.884 178.095 176.094 0.194 0.000 1.047 258 V CA 2.097 64.475 62.300 0.131 0.000 1.035 258 V CB -0.493 31.392 31.823 0.102 0.000 0.658 258 V HN 0.295 nan 8.190 nan 0.000 0.452 259 D N 0.141 120.599 120.400 0.095 0.000 2.149 259 D HA -0.211 4.428 4.640 -0.000 0.000 0.198 259 D C 1.769 178.161 176.300 0.154 0.000 0.990 259 D CA 1.367 55.429 54.000 0.103 0.000 0.839 259 D CB -0.145 40.677 40.800 0.036 0.000 0.948 259 D HN 0.401 nan 8.370 nan 0.000 0.460 260 D N -0.251 120.212 120.400 0.104 0.000 2.123 260 D HA -0.140 4.500 4.640 -0.000 0.000 0.196 260 D C 2.255 178.614 176.300 0.098 0.000 0.992 260 D CA 0.677 54.725 54.000 0.080 0.000 0.833 260 D CB -0.211 40.615 40.800 0.044 0.000 0.954 260 D HN 0.393 nan 8.370 nan 0.000 0.455 261 I N -0.115 120.532 120.570 0.129 0.000 2.202 261 I HA -0.295 3.874 4.170 -0.000 0.000 0.242 261 I C 2.208 178.397 176.117 0.121 0.000 1.091 261 I CA 0.979 62.333 61.300 0.090 0.000 1.368 261 I CB -0.244 37.793 38.000 0.062 0.000 1.058 261 I HN -0.020 nan 8.210 nan 0.000 0.410 262 Y N 0.503 120.893 120.300 0.150 0.000 2.114 262 Y HA -0.217 4.333 4.550 -0.001 0.000 0.284 262 Y C 2.799 178.816 175.900 0.195 0.000 1.143 262 Y CA 1.511 59.760 58.100 0.248 0.000 1.135 262 Y CB -0.520 38.058 38.460 0.195 0.000 0.980 262 Y HN -0.010 nan 8.280 nan 0.000 0.499 263 R N 0.336 121.020 120.500 0.306 0.000 2.105 263 R HA -0.161 4.179 4.340 -0.000 0.000 0.239 263 R C 1.173 177.526 176.300 0.089 0.000 1.135 263 R CA 1.588 57.806 56.100 0.196 0.000 0.967 263 R CB -0.166 30.210 30.300 0.127 0.000 0.861 263 R HN 0.322 nan 8.270 nan 0.000 0.442 264 N N -0.009 118.713 118.700 0.038 0.000 2.383 264 N HA -0.018 4.722 4.740 -0.000 0.000 0.192 264 N C -0.501 174.936 175.510 -0.121 0.000 1.141 264 N CA 0.476 53.510 53.050 -0.027 0.000 0.851 264 N CB 0.663 39.139 38.487 -0.019 0.000 0.976 264 N HN 0.077 nan 8.380 nan 0.000 0.465 265 T N 0.780 115.191 114.554 -0.238 0.000 2.806 265 T HA 0.451 4.801 4.350 -0.000 0.000 0.290 265 T C 0.143 174.447 174.700 -0.661 0.000 0.966 265 T CA -0.557 61.209 62.100 -0.556 0.000 1.060 265 T CB 1.707 69.940 68.868 -1.059 0.000 0.927 265 T HN 0.062 nan 8.240 nan 0.000 0.485 266 A N 3.031 125.574 122.820 -0.462 0.000 2.444 266 A HA 0.375 4.695 4.320 -0.000 0.000 0.332 266 A C 0.626 178.058 177.584 -0.254 0.000 1.430 266 A CA -0.852 51.035 52.037 -0.248 0.000 0.975 266 A CB -0.254 18.686 19.000 -0.101 0.000 1.147 266 A HN 1.114 nan 8.150 nan 0.000 0.524 267 W N 1.118 122.503 121.300 0.142 0.000 2.364 267 W HA -0.134 4.526 4.660 -0.000 0.000 0.281 267 W C 1.100 177.536 176.519 -0.138 0.000 1.219 267 W CA 1.215 58.615 57.345 0.092 0.000 1.220 267 W CB 0.157 29.812 29.460 0.325 0.000 1.127 267 W HN 0.811 nan 8.180 nan 0.000 0.556 268 D N -1.467 118.897 120.400 -0.061 0.000 2.402 268 D HA -0.024 4.615 4.640 -0.000 0.000 0.216 268 D C 0.255 176.465 176.300 -0.150 0.000 1.128 268 D CA 0.033 53.823 54.000 -0.350 0.000 0.833 268 D CB -1.082 39.378 40.800 -0.566 0.000 0.971 268 D HN 0.027 nan 8.370 nan 0.000 0.503 269 N N -0.336 118.314 118.700 -0.083 0.000 2.741 269 N HA -0.199 4.541 4.740 -0.000 0.000 0.250 269 N C 0.233 175.720 175.510 -0.037 0.000 1.115 269 N CA 1.084 54.096 53.050 -0.063 0.000 0.724 269 N CB -1.167 37.283 38.487 -0.061 0.000 1.090 269 N HN 0.595 nan 8.380 nan 0.000 0.558 270 A N -0.578 122.235 122.820 -0.012 0.000 2.098 270 A HA 0.723 5.043 4.320 -0.000 0.000 0.179 270 A C 1.371 178.989 177.584 0.057 0.000 1.358 270 A CA 0.561 52.607 52.037 0.016 0.000 1.998 270 A CB -0.504 18.504 19.000 0.013 0.000 2.323 270 A HN 0.198 nan 8.150 nan 0.000 0.955 271 G N -1.043 107.820 108.800 0.106 0.000 2.986 271 G HA2 0.322 4.282 3.960 -0.000 0.000 0.213 271 G HA3 0.322 4.282 3.960 -0.000 0.000 0.213 271 G C -0.047 174.998 174.900 0.242 0.000 1.156 271 G CA 0.106 45.290 45.100 0.140 0.000 0.763 271 G HN 0.281 nan 8.290 nan 0.000 0.547 272 F N 3.350 123.387 119.950 0.145 0.000 2.652 272 F HA 0.382 4.909 4.527 -0.000 0.000 0.352 272 F C 0.917 176.955 175.800 0.398 0.000 1.259 272 F CA -0.862 57.328 58.000 0.316 0.000 1.249 272 F CB -0.320 38.871 39.000 0.317 0.000 1.628 272 F HN 0.108 nan 8.300 nan 0.000 0.654 273 K N 0.600 121.117 120.400 0.195 0.000 2.318 273 K HA 0.812 5.131 4.320 -0.000 0.000 0.265 273 K C 0.453 177.108 176.600 0.092 0.000 1.055 273 K CA -0.720 55.671 56.287 0.173 0.000 0.896 273 K CB 1.254 33.779 32.500 0.043 0.000 1.479 273 K HN 0.222 nan 8.250 nan 0.000 0.449 274 G N -0.716 108.141 108.800 0.094 0.000 2.175 274 G HA2 -0.236 3.723 3.960 -0.000 0.000 0.244 274 G HA3 -0.236 3.723 3.960 -0.000 0.000 0.244 274 G C -0.876 174.012 174.900 -0.020 0.000 0.982 274 G CA 0.191 45.285 45.100 -0.010 0.000 0.641 274 G HN 0.433 nan 8.290 nan 0.000 0.527 275 Y N 0.811 121.249 120.300 0.230 0.000 2.313 275 Y HA 0.552 5.102 4.550 -0.001 0.000 0.332 275 Y C 1.127 177.258 175.900 0.385 0.000 1.071 275 Y CA 0.752 59.053 58.100 0.336 0.000 1.169 275 Y CB 1.750 40.493 38.460 0.472 0.000 1.192 275 Y HN 0.401 nan 8.280 nan 0.000 0.487 276 G N 2.326 111.355 108.800 0.381 0.000 2.753 276 G HA2 0.645 4.605 3.960 -0.000 0.000 0.303 276 G HA3 0.645 4.605 3.960 -0.000 0.000 0.303 276 G C -1.506 173.432 174.900 0.062 0.000 1.242 276 G CA -0.900 44.340 45.100 0.234 0.000 0.810 276 G HN 0.666 nan 8.290 nan 0.000 0.515 277 I N -2.729 117.816 120.570 -0.043 0.000 2.828 277 I HA 0.828 4.997 4.170 -0.000 0.000 0.302 277 I C -1.279 174.805 176.117 -0.054 0.000 1.101 277 I CA -0.973 60.276 61.300 -0.085 0.000 1.031 277 I CB 2.442 40.346 38.000 -0.159 0.000 1.231 277 I HN 0.471 nan 8.210 nan 0.000 0.427 278 Q N 3.866 123.636 119.800 -0.051 0.000 2.377 278 Q HA 0.552 4.891 4.340 -0.000 0.000 0.279 278 Q C -1.397 174.591 176.000 -0.020 0.000 1.049 278 Q CA -0.833 54.952 55.803 -0.030 0.000 0.825 278 Q CB 3.549 32.271 28.738 -0.026 0.000 1.401 278 Q HN 0.641 nan 8.270 nan 0.000 0.404 279 I N 1.958 122.524 120.570 -0.006 0.000 2.471 279 I HA -0.020 4.149 4.170 -0.000 0.000 0.286 279 I C 1.098 177.219 176.117 0.007 0.000 1.079 279 I CA 0.342 61.647 61.300 0.009 0.000 1.398 279 I CB 0.908 38.916 38.000 0.014 0.000 1.403 279 I HN 0.774 nan 8.210 nan 0.000 0.530 280 E N 4.563 124.769 120.200 0.011 0.000 2.099 280 E HA -0.029 4.321 4.350 -0.000 0.000 0.191 280 E C 0.147 176.756 176.600 0.016 0.000 0.962 280 E CA 0.850 57.254 56.400 0.007 0.000 0.826 280 E CB 0.412 30.112 29.700 -0.000 0.000 0.788 280 E HN 0.593 nan 8.360 nan 0.000 0.461 281 Q N -0.110 119.707 119.800 0.029 0.000 2.345 281 Q HA 0.503 4.843 4.340 -0.000 0.000 0.275 281 Q C -1.693 174.341 176.000 0.057 0.000 1.063 281 Q CA -0.368 55.457 55.803 0.037 0.000 0.819 281 Q CB 1.543 30.302 28.738 0.034 0.000 1.356 281 Q HN 0.191 nan 8.270 nan 0.000 0.418 282 I N 3.458 124.061 120.570 0.056 0.000 2.433 282 I HA 0.587 4.756 4.170 -0.000 0.000 0.292 282 I C -0.504 175.658 176.117 0.074 0.000 1.001 282 I CA -1.053 60.288 61.300 0.069 0.000 1.119 282 I CB 1.529 39.562 38.000 0.053 0.000 1.289 282 I HN 0.384 nan 8.210 nan 0.000 0.438 283 R N 7.022 127.582 120.500 0.099 0.000 2.439 283 R HA 0.606 4.946 4.340 -0.000 0.000 0.310 283 R C -1.029 175.329 176.300 0.098 0.000 0.955 283 R CA -0.682 55.477 56.100 0.098 0.000 0.853 283 R CB 2.016 32.396 30.300 0.135 0.000 1.171 283 R HN 0.578 nan 8.270 nan 0.000 0.449 284 I N 4.773 125.373 120.570 0.050 0.000 2.355 284 I HA 0.296 4.465 4.170 -0.000 0.000 0.288 284 I C 0.196 176.269 176.117 -0.072 0.000 0.999 284 I CA -0.647 60.658 61.300 0.009 0.000 1.163 284 I CB 1.349 39.333 38.000 -0.026 0.000 1.316 284 I HN 0.273 nan 8.210 nan 0.000 0.454 285 L N 7.530 128.737 121.223 -0.027 0.000 2.334 285 L HA 0.289 4.629 4.340 -0.000 0.000 0.286 285 L C 1.203 177.964 176.870 -0.183 0.000 1.108 285 L CA -0.338 54.476 54.840 -0.043 0.000 0.875 285 L CB 0.091 42.194 42.059 0.073 0.000 1.246 285 L HN 0.612 nan 8.230 nan 0.000 0.439 286 K N 0.940 121.115 120.400 -0.375 0.000 2.362 286 K HA -0.029 4.291 4.320 -0.000 0.000 0.200 286 K C 0.650 177.180 176.600 -0.118 0.000 1.046 286 K CA 0.502 56.409 56.287 -0.633 0.000 0.952 286 K CB 0.096 32.268 32.500 -0.546 0.000 0.753 286 K HN 0.689 nan 8.250 nan 0.000 0.466 287 S N -0.283 115.386 115.700 -0.050 0.000 2.588 287 S HA 0.463 4.932 4.470 -0.000 0.000 0.275 287 S C -3.104 171.419 174.600 -0.128 0.000 1.130 287 S CA -1.959 56.220 58.200 -0.035 0.000 0.855 287 S CB 2.176 65.347 63.200 -0.049 0.000 1.116 287 S HN -0.277 nan 8.310 nan 0.000 0.472 288 P HA 0.276 nan 4.420 nan 0.000 0.269 288 P C -0.971 176.194 177.300 -0.224 0.000 1.209 288 P CA -0.130 62.681 63.100 -0.481 0.000 0.776 288 P CB 0.297 31.648 31.700 -0.582 0.000 0.876 289 Q N 2.579 122.264 119.800 -0.191 0.000 2.293 289 Q HA 0.071 4.411 4.340 -0.000 0.000 0.263 289 Q C -0.293 175.614 176.000 -0.155 0.000 1.002 289 Q CA 0.246 55.898 55.803 -0.251 0.000 0.910 289 Q CB 0.045 28.461 28.738 -0.536 0.000 1.185 289 Q HN 0.250 nan 8.270 nan 0.000 0.401 290 E N 2.714 122.837 120.200 -0.127 0.000 2.338 290 E HA 0.273 4.623 4.350 -0.000 0.000 0.272 290 E C -0.556 176.014 176.600 -0.051 0.000 1.029 290 E CA -0.148 56.211 56.400 -0.069 0.000 0.872 290 E CB 0.856 30.524 29.700 -0.054 0.000 1.015 290 E HN 0.489 nan 8.360 nan 0.000 0.417 291 V N -0.241 119.667 119.914 -0.010 0.000 2.962 291 V HA 0.546 4.666 4.120 -0.000 0.000 0.313 291 V C -0.121 175.984 176.094 0.019 0.000 1.099 291 V CA -1.271 61.039 62.300 0.016 0.000 0.971 291 V CB 2.166 34.021 31.823 0.053 0.000 1.028 291 V HN 0.304 nan 8.190 nan 0.000 0.430 292 K N 1.440 121.854 120.400 0.022 0.000 2.107 292 K HA 0.509 4.829 4.320 -0.000 0.000 0.251 292 K C -2.662 173.952 176.600 0.023 0.000 1.012 292 K CA -2.175 54.124 56.287 0.020 0.000 0.920 292 K CB 0.166 32.677 32.500 0.019 0.000 1.033 292 K HN 0.516 nan 8.250 nan 0.000 0.478 293 P HA -0.017 nan 4.420 nan 0.000 0.262 293 P C 0.641 177.955 177.300 0.023 0.000 1.182 293 P CA 1.079 64.192 63.100 0.022 0.000 0.761 293 P CB 0.218 31.929 31.700 0.018 0.000 0.795 294 G N 1.795 110.612 108.800 0.029 0.000 2.205 294 G HA2 -0.282 3.677 3.960 -0.000 0.000 0.261 294 G HA3 -0.282 3.677 3.960 -0.000 0.000 0.261 294 G C 0.229 175.133 174.900 0.006 0.000 0.980 294 G CA 0.195 45.310 45.100 0.025 0.000 0.632 294 G HN 0.649 nan 8.290 nan 0.000 0.533 295 E N 0.728 120.934 120.200 0.011 0.000 2.313 295 E HA 0.629 4.979 4.350 -0.000 0.000 0.272 295 E C 0.058 176.660 176.600 0.004 0.000 1.038 295 E CA -0.604 55.799 56.400 0.005 0.000 0.863 295 E CB 0.526 30.245 29.700 0.032 0.000 1.060 295 E HN 0.342 nan 8.360 nan 0.000 0.402 296 K N 2.084 122.474 120.400 -0.016 0.000 2.328 296 K HA 0.399 4.719 4.320 -0.000 0.000 0.246 296 K C -1.017 175.693 176.600 0.184 0.000 0.955 296 K CA -0.936 55.364 56.287 0.022 0.000 0.817 296 K CB 1.740 34.136 32.500 -0.173 0.000 1.208 296 K HN 0.465 nan 8.250 nan 0.000 0.432 297 H N 1.391 120.575 119.070 0.191 0.000 3.086 297 H HA 0.005 4.560 4.556 -0.000 0.000 0.353 297 H C -0.236 175.206 175.328 0.190 0.000 1.134 297 H CA -0.556 55.594 56.048 0.169 0.000 1.248 297 H CB 0.996 30.801 29.762 0.071 0.000 1.878 297 H HN 0.758 nan 8.280 nan 0.000 0.527 298 Y N 3.426 123.617 120.300 -0.182 0.000 2.315 298 Y HA -0.121 4.428 4.550 -0.000 0.000 0.288 298 Y C 1.045 176.972 175.900 0.046 0.000 1.154 298 Y CA 1.718 59.666 58.100 -0.253 0.000 1.229 298 Y CB -0.214 38.106 38.460 -0.232 0.000 0.980 298 Y HN 0.364 nan 8.280 nan 0.000 0.540 299 N N 1.032 119.648 118.700 -0.141 0.000 2.251 299 N HA 0.106 4.846 4.740 -0.000 0.000 0.217 299 N C -0.022 175.631 175.510 0.239 0.000 1.124 299 N CA -0.204 52.864 53.050 0.031 0.000 0.843 299 N CB -0.256 38.118 38.487 -0.189 0.000 1.024 299 N HN 0.542 nan 8.380 nan 0.000 0.501 300 M N -1.867 117.922 119.600 0.315 0.000 2.226 300 M HA 0.359 4.838 4.480 -0.000 0.000 0.324 300 M C 1.207 177.706 176.300 0.331 0.000 1.112 300 M CA -0.064 55.386 55.300 0.251 0.000 1.176 300 M CB 0.861 33.638 32.600 0.295 0.000 1.430 300 M HN -0.076 nan 8.290 nan 0.000 0.462 301 A N 1.959 124.876 122.820 0.162 0.000 1.902 301 A HA -0.008 4.312 4.320 -0.000 0.000 0.217 301 A C 0.896 178.653 177.584 0.289 0.000 1.181 301 A CA 1.160 53.312 52.037 0.192 0.000 0.623 301 A CB -0.332 18.700 19.000 0.054 0.000 0.818 301 A HN 0.844 nan 8.150 nan 0.000 0.443 302 K N 1.241 121.780 120.400 0.232 0.000 2.174 302 K HA 0.378 4.698 4.320 -0.000 0.000 0.275 302 K C 0.028 176.757 176.600 0.216 0.000 1.015 302 K CA 0.039 56.437 56.287 0.185 0.000 0.933 302 K CB 1.216 33.779 32.500 0.106 0.000 1.025 302 K HN 0.413 nan 8.250 nan 0.000 0.463 303 S N 1.534 117.300 115.700 0.110 0.000 2.592 303 S HA 0.164 4.633 4.470 -0.000 0.000 0.271 303 S C -0.743 173.586 174.600 -0.451 0.000 1.326 303 S CA -0.629 57.520 58.200 -0.086 0.000 1.024 303 S CB 0.374 63.593 63.200 0.032 0.000 0.921 303 S HN 0.575 nan 8.310 nan 0.000 0.527 304 Y N 2.474 121.933 120.300 -1.400 0.000 2.462 304 Y HA 0.497 5.047 4.550 -0.000 0.000 0.346 304 Y C -2.244 173.177 175.900 -0.798 0.000 0.976 304 Y CA -2.333 55.086 58.100 -1.135 0.000 1.044 304 Y CB 2.458 39.988 38.460 -1.550 0.000 1.230 304 Y HN 0.486 nan 8.280 nan 0.000 0.455 305 P HA 0.020 nan 4.420 nan 0.000 0.245 305 P C -0.913 175.994 177.300 -0.656 0.000 1.206 305 P CA 0.677 62.916 63.100 -1.435 0.000 0.781 305 P CB 0.515 31.482 31.700 -1.222 0.000 0.994 306 N N 1.280 119.736 118.700 -0.407 0.000 2.546 306 N HA 0.054 4.793 4.740 -0.000 0.000 0.238 306 N C 0.899 176.310 175.510 -0.165 0.000 0.984 306 N CA -0.205 52.706 53.050 -0.232 0.000 0.935 306 N CB 1.567 39.961 38.487 -0.156 0.000 1.122 306 N HN 0.176 nan 8.380 nan 0.000 0.510 307 E N 1.687 121.810 120.200 -0.128 0.000 2.160 307 E HA -0.183 4.166 4.350 -0.000 0.000 0.195 307 E C 0.332 176.912 176.600 -0.034 0.000 0.991 307 E CA 1.128 57.489 56.400 -0.064 0.000 0.810 307 E CB 0.414 30.093 29.700 -0.035 0.000 0.742 307 E HN 0.357 nan 8.360 nan 0.000 0.466 308 E N 0.784 120.960 120.200 -0.040 0.000 2.418 308 E HA -0.029 4.321 4.350 -0.000 0.000 0.197 308 E C 0.185 176.772 176.600 -0.021 0.000 1.026 308 E CA 0.607 56.993 56.400 -0.023 0.000 0.862 308 E CB 0.063 29.748 29.700 -0.025 0.000 0.799 308 E HN 0.235 nan 8.360 nan 0.000 0.518 309 K N 0.630 121.012 120.400 -0.031 0.000 2.118 309 K HA 0.053 4.373 4.320 -0.000 0.000 0.264 309 K C 0.575 177.167 176.600 -0.013 0.000 1.000 309 K CA -0.228 56.045 56.287 -0.023 0.000 0.929 309 K CB 0.913 33.398 32.500 -0.025 0.000 1.021 309 K HN -0.201 nan 8.250 nan 0.000 0.463 310 D N 0.626 121.011 120.400 -0.026 0.000 2.218 310 D HA -0.071 4.569 4.640 -0.000 0.000 0.204 310 D C -0.273 176.008 176.300 -0.032 0.000 0.976 310 D CA 0.891 54.864 54.000 -0.045 0.000 0.853 310 D CB 0.357 41.095 40.800 -0.104 0.000 0.939 310 D HN 0.547 nan 8.370 nan 0.000 0.481 311 A N -1.097 121.721 122.820 -0.003 0.000 2.413 311 A HA 0.510 4.830 4.320 -0.000 0.000 0.307 311 A C -1.156 176.578 177.584 0.249 0.000 1.087 311 A CA -0.781 51.289 52.037 0.054 0.000 0.750 311 A CB 0.429 19.369 19.000 -0.101 0.000 1.296 311 A HN 0.161 nan 8.150 nan 0.000 0.423 312 W N 0.641 122.048 121.300 0.178 0.000 2.160 312 W HA 0.235 4.895 4.660 -0.001 0.000 0.352 312 W C 0.693 177.374 176.519 0.269 0.000 1.288 312 W CA 1.200 58.697 57.345 0.253 0.000 1.279 312 W CB 0.258 29.906 29.460 0.312 0.000 1.181 312 W HN 0.802 nan 8.180 nan 0.000 0.593 313 D N 1.080 121.673 120.400 0.322 0.000 2.487 313 D HA -0.043 4.596 4.640 -0.000 0.000 0.243 313 D C 0.825 177.261 176.300 0.226 0.000 1.154 313 D CA 0.176 54.308 54.000 0.221 0.000 0.876 313 D CB 1.218 42.089 40.800 0.117 0.000 1.161 313 D HN 0.196 nan 8.370 nan 0.000 0.478 314 V N 4.628 124.512 119.914 -0.050 0.000 2.453 314 V HA -0.129 3.991 4.120 -0.000 0.000 0.247 314 V C 2.116 178.089 176.094 -0.201 0.000 1.048 314 V CA 1.809 63.867 62.300 -0.403 0.000 1.049 314 V CB -0.423 30.918 31.823 -0.805 0.000 0.672 314 V HN 0.704 nan 8.190 nan 0.000 0.457 315 K N -0.705 119.637 120.400 -0.096 0.000 2.025 315 K HA -0.136 4.184 4.320 -0.000 0.000 0.207 315 K C 2.183 178.814 176.600 0.053 0.000 1.049 315 K CA 1.939 58.193 56.287 -0.055 0.000 0.933 315 K CB -0.223 32.260 32.500 -0.028 0.000 0.714 315 K HN 0.446 nan 8.250 nan 0.000 0.438 316 M N 0.687 120.388 119.600 0.169 0.000 2.159 316 M HA -0.169 4.310 4.480 -0.000 0.000 0.263 316 M C 2.207 178.721 176.300 0.357 0.000 1.063 316 M CA 0.940 56.425 55.300 0.309 0.000 1.110 316 M CB -0.257 32.604 32.600 0.436 0.000 1.374 316 M HN 0.188 nan 8.290 nan 0.000 0.411 317 L N 0.682 122.098 121.223 0.322 0.000 2.017 317 L HA -0.165 4.175 4.340 -0.000 0.000 0.208 317 L C 2.188 179.005 176.870 -0.088 0.000 1.073 317 L CA 1.620 56.424 54.840 -0.060 0.000 0.745 317 L CB -0.817 41.205 42.059 -0.062 0.000 0.894 317 L HN 0.198 nan 8.230 nan 0.000 0.432 318 L N -0.250 120.938 121.223 -0.058 0.000 2.046 318 L HA -0.207 4.133 4.340 -0.000 0.000 0.208 318 L C 2.381 179.311 176.870 0.099 0.000 1.077 318 L CA 1.851 56.666 54.840 -0.041 0.000 0.747 318 L CB -0.725 41.217 42.059 -0.195 0.000 0.896 318 L HN 0.431 nan 8.230 nan 0.000 0.432 319 E N -1.126 119.145 120.200 0.119 0.000 2.077 319 E HA -0.290 4.060 4.350 -0.000 0.000 0.193 319 E C 2.132 178.822 176.600 0.149 0.000 0.989 319 E CA 1.195 57.703 56.400 0.180 0.000 0.800 319 E CB -0.170 29.628 29.700 0.164 0.000 0.746 319 E HN 0.489 nan 8.360 nan 0.000 0.452 320 Q N 0.487 120.353 119.800 0.111 0.000 2.084 320 Q HA -0.179 4.161 4.340 -0.000 0.000 0.202 320 Q C 1.807 177.859 176.000 0.087 0.000 0.978 320 Q CA 1.286 57.142 55.803 0.088 0.000 0.844 320 Q CB -0.371 28.380 28.738 0.023 0.000 0.898 320 Q HN 0.290 nan 8.270 nan 0.000 0.426 321 F N 0.294 120.126 119.950 -0.197 0.000 2.069 321 F HA -0.197 4.330 4.527 -0.000 0.000 0.298 321 F C 2.095 177.740 175.800 -0.258 0.000 1.113 321 F CA 1.965 59.671 58.000 -0.490 0.000 1.214 321 F CB -0.791 37.870 39.000 -0.565 0.000 0.978 321 F HN 0.038 nan 8.300 nan 0.000 0.474 322 S N 0.439 116.016 115.700 -0.205 0.000 2.370 322 S HA -0.239 4.231 4.470 -0.000 0.000 0.226 322 S C 1.870 176.396 174.600 -0.123 0.000 1.033 322 S CA 1.531 59.610 58.200 -0.202 0.000 1.011 322 S CB -1.046 62.186 63.200 0.053 0.000 0.852 322 S HN 0.534 nan 8.310 nan 0.000 0.457 323 F N 2.741 122.614 119.950 -0.129 0.000 2.075 323 F HA -0.138 4.389 4.527 -0.000 0.000 0.297 323 F C 1.896 177.643 175.800 -0.088 0.000 1.113 323 F CA 1.595 59.544 58.000 -0.086 0.000 1.218 323 F CB -0.347 38.625 39.000 -0.046 0.000 0.984 323 F HN 0.085 nan 8.300 nan 0.000 0.472 324 D N 0.122 120.608 120.400 0.142 0.000 2.183 324 D HA -0.117 4.523 4.640 -0.000 0.000 0.203 324 D C 2.004 178.281 176.300 -0.038 0.000 0.969 324 D CA 1.124 55.177 54.000 0.088 0.000 0.842 324 D CB -0.212 40.669 40.800 0.134 0.000 0.957 324 D HN 0.344 nan 8.370 nan 0.000 0.484 325 I N 0.568 120.985 120.570 -0.254 0.000 3.793 325 I HA 0.101 4.270 4.170 -0.000 0.000 0.315 325 I C 1.904 177.881 176.117 -0.235 0.000 1.275 325 I CA -0.083 61.033 61.300 -0.307 0.000 1.214 325 I CB -0.205 37.327 38.000 -0.781 0.000 1.018 325 I HN -0.172 nan 8.210 nan 0.000 0.439 326 A N 0.423 123.133 122.820 -0.183 0.000 1.894 326 A HA -0.331 3.989 4.320 -0.000 0.000 0.220 326 A C 2.189 179.754 177.584 -0.031 0.000 1.237 326 A CA 2.450 54.472 52.037 -0.026 0.000 0.660 326 A CB -0.830 18.140 19.000 -0.050 0.000 0.835 326 A HN 0.557 nan 8.150 nan 0.000 0.461 327 E N -0.808 119.359 120.200 -0.055 0.000 2.097 327 E HA -0.242 4.108 4.350 -0.000 0.000 0.196 327 E C 2.060 178.597 176.600 -0.104 0.000 1.000 327 E CA 1.602 57.967 56.400 -0.058 0.000 0.804 327 E CB -0.200 29.478 29.700 -0.037 0.000 0.740 327 E HN 0.794 nan 8.360 nan 0.000 0.454 328 E N -0.039 120.101 120.200 -0.101 0.000 2.170 328 E HA -0.025 4.324 4.350 -0.000 0.000 0.191 328 E C 1.995 178.506 176.600 -0.149 0.000 0.981 328 E CA 0.528 56.871 56.400 -0.096 0.000 0.830 328 E CB 0.064 29.737 29.700 -0.045 0.000 0.775 328 E HN 0.191 nan 8.360 nan 0.000 0.470 329 A N 1.525 124.225 122.820 -0.200 0.000 2.015 329 A HA -0.155 4.164 4.320 -0.000 0.000 0.219 329 A C 2.275 179.615 177.584 -0.407 0.000 1.163 329 A CA 1.534 53.433 52.037 -0.229 0.000 0.646 329 A CB -0.505 18.380 19.000 -0.191 0.000 0.806 329 A HN 0.296 nan 8.150 nan 0.000 0.448 330 S N -0.428 114.872 115.700 -0.666 0.000 2.469 330 S HA -0.082 4.388 4.470 -0.000 0.000 0.238 330 S C 1.336 175.681 174.600 -0.425 0.000 0.998 330 S CA 1.211 58.834 58.200 -0.962 0.000 0.957 330 S CB -0.109 62.554 63.200 -0.895 0.000 0.764 330 S HN 0.441 nan 8.310 nan 0.000 0.514 331 K N 1.374 121.618 120.400 -0.260 0.000 2.358 331 K HA 0.345 4.665 4.320 -0.000 0.000 0.197 331 K C 0.528 177.068 176.600 -0.101 0.000 1.025 331 K CA 0.143 56.343 56.287 -0.144 0.000 1.104 331 K CB 0.515 32.956 32.500 -0.099 0.000 0.855 331 K HN 0.573 nan 8.250 nan 0.000 0.531 332 V N -3.428 116.420 119.914 -0.110 0.000 3.102 332 V HA 0.298 4.418 4.120 -0.000 0.000 0.312 332 V C 1.479 177.542 176.094 -0.051 0.000 1.135 332 V CA -1.256 61.006 62.300 -0.062 0.000 1.022 332 V CB 1.397 33.197 31.823 -0.039 0.000 1.056 332 V HN 0.065 nan 8.190 nan 0.000 0.436 333 c N 1.905 120.482 118.600 -0.037 0.000 2.432 333 c HA 0.274 4.843 4.570 -0.000 0.000 0.277 333 c C 0.660 174.745 174.090 -0.009 0.000 1.249 333 c CA 0.951 57.263 56.329 -0.028 0.000 1.725 333 c CB -1.331 41.121 42.510 -0.096 0.000 2.028 333 c HN 0.705 nan 8.230 nan 0.000 0.477 334 L N -0.221 121.006 121.223 0.008 0.000 2.466 334 L HA 0.627 4.967 4.340 -0.000 0.000 0.258 334 L C -0.668 176.261 176.870 0.098 0.000 0.973 334 L CA -0.340 54.540 54.840 0.067 0.000 0.826 334 L CB 1.835 43.956 42.059 0.103 0.000 1.372 334 L HN 0.166 nan 8.230 nan 0.000 0.409 335 A N 0.637 123.545 122.820 0.146 0.000 2.331 335 A HA 0.751 5.071 4.320 -0.000 0.000 0.320 335 A C -1.632 176.159 177.584 0.346 0.000 1.138 335 A CA -0.313 51.847 52.037 0.204 0.000 0.790 335 A CB 1.025 20.080 19.000 0.091 0.000 1.206 335 A HN 0.790 nan 8.150 nan 0.000 0.470 336 H N 1.073 120.268 119.070 0.210 0.000 2.667 336 H HA 0.591 5.146 4.556 -0.001 0.000 0.353 336 H C -1.371 173.835 175.328 -0.203 0.000 1.072 336 H CA -0.473 55.576 56.048 0.002 0.000 1.214 336 H CB 1.474 31.187 29.762 -0.080 0.000 1.600 336 H HN 0.661 nan 8.280 nan 0.000 0.527 337 L N 5.188 125.839 121.223 -0.954 0.000 2.295 337 L HA 0.471 4.811 4.340 -0.000 0.000 0.285 337 L C -1.668 174.745 176.870 -0.761 0.000 1.035 337 L CA -0.088 54.163 54.840 -0.980 0.000 0.806 337 L CB 0.122 41.183 42.059 -1.663 0.000 1.214 337 L HN 0.525 nan 8.230 nan 0.000 0.426 338 F N 3.793 123.533 119.950 -0.350 0.000 2.426 338 F HA 0.632 5.159 4.527 -0.000 0.000 0.348 338 F C 0.571 176.227 175.800 -0.241 0.000 1.124 338 F CA -0.227 57.547 58.000 -0.376 0.000 1.008 338 F CB 2.007 40.494 39.000 -0.855 0.000 1.139 338 F HN 0.559 nan 8.300 nan 0.000 0.452 339 T N 2.032 116.667 114.554 0.134 0.000 2.831 339 T HA 0.467 4.816 4.350 -0.000 0.000 0.287 339 T C -2.040 172.902 174.700 0.404 0.000 1.070 339 T CA -0.453 61.794 62.100 0.244 0.000 1.010 339 T CB 1.121 70.019 68.868 0.050 0.000 1.264 339 T HN 0.414 nan 8.240 nan 0.000 0.532 340 Y N 1.812 122.177 120.300 0.109 0.000 2.628 340 Y HA 0.536 5.086 4.550 -0.000 0.000 0.354 340 Y C -0.686 175.118 175.900 -0.162 0.000 1.061 340 Y CA -0.382 57.720 58.100 0.003 0.000 1.251 340 Y CB 0.484 38.962 38.460 0.031 0.000 1.098 340 Y HN 0.572 nan 8.280 nan 0.000 0.626 341 Q N 2.244 121.757 119.800 -0.480 0.000 2.359 341 Q HA 0.235 4.574 4.340 -0.000 0.000 0.274 341 Q C -1.609 173.923 176.000 -0.780 0.000 1.074 341 Q CA -1.069 54.385 55.803 -0.582 0.000 0.810 341 Q CB 2.286 30.640 28.738 -0.640 0.000 1.342 341 Q HN 0.343 nan 8.270 nan 0.000 0.427 342 D N 2.292 122.356 120.400 -0.559 0.000 2.483 342 D HA 0.174 4.814 4.640 -0.000 0.000 0.220 342 D C -0.908 175.201 176.300 -0.318 0.000 1.173 342 D CA -0.213 53.521 54.000 -0.444 0.000 0.964 342 D CB -0.054 40.558 40.800 -0.314 0.000 1.046 342 D HN 0.203 nan 8.370 nan 0.000 0.517 343 F N 1.395 121.262 119.950 -0.138 0.000 2.563 343 F HA 0.074 4.601 4.527 -0.000 0.000 0.363 343 F C 1.468 177.191 175.800 -0.129 0.000 1.123 343 F CA -0.549 57.396 58.000 -0.093 0.000 1.307 343 F CB 0.184 39.140 39.000 -0.074 0.000 1.115 343 F HN 0.223 nan 8.300 nan 0.000 0.592 344 D N 2.103 122.583 120.400 0.133 0.000 2.449 344 D HA 0.052 4.691 4.640 -0.000 0.000 0.236 344 D C 0.383 176.690 176.300 0.011 0.000 1.149 344 D CA 0.348 54.370 54.000 0.037 0.000 0.878 344 D CB 0.324 41.151 40.800 0.045 0.000 1.198 344 D HN 0.574 nan 8.370 nan 0.000 0.446 345 M N 2.238 121.840 119.600 0.003 0.000 2.393 345 M HA -0.245 4.235 4.480 -0.000 0.000 0.201 345 M C 1.032 177.339 176.300 0.011 0.000 0.403 345 M CA 0.703 56.028 55.300 0.040 0.000 0.471 345 M CB -2.009 30.618 32.600 0.045 0.000 1.669 345 M HN 0.781 nan 8.290 nan 0.000 0.864 346 G N -1.052 107.636 108.800 -0.186 0.000 2.168 346 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.263 346 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.263 346 G C 0.115 174.968 174.900 -0.077 0.000 0.977 346 G CA 0.630 45.593 45.100 -0.229 0.000 0.659 346 G HN 0.557 nan 8.290 nan 0.000 0.533 347 T N 0.319 114.862 114.554 -0.019 0.000 2.928 347 T HA 0.403 4.752 4.350 -0.000 0.000 0.305 347 T C 1.708 176.485 174.700 0.128 0.000 1.035 347 T CA 0.716 62.832 62.100 0.027 0.000 1.145 347 T CB 1.039 69.897 68.868 -0.016 0.000 0.963 347 T HN 0.269 nan 8.240 nan 0.000 0.545 348 L N 1.933 123.208 121.223 0.087 0.000 2.685 348 L HA 0.454 4.793 4.340 -0.000 0.000 0.235 348 L C 1.228 178.191 176.870 0.156 0.000 1.070 348 L CA -0.077 54.848 54.840 0.141 0.000 0.888 348 L CB 0.420 42.516 42.059 0.062 0.000 1.203 348 L HN 0.790 nan 8.230 nan 0.000 0.499 349 G N -0.274 108.551 108.800 0.041 0.000 2.559 349 G HA2 0.573 4.533 3.960 -0.000 0.000 0.291 349 G HA3 0.573 4.533 3.960 -0.000 0.000 0.291 349 G C -2.470 172.398 174.900 -0.054 0.000 1.424 349 G CA -0.340 44.764 45.100 0.007 0.000 0.786 349 G HN -0.197 nan 8.290 nan 0.000 0.485 350 L N -0.494 120.682 121.223 -0.078 0.000 2.556 350 L HA 0.904 5.244 4.340 -0.000 0.000 0.257 350 L C -0.710 176.084 176.870 -0.126 0.000 0.955 350 L CA 0.102 54.870 54.840 -0.120 0.000 0.850 350 L CB 2.017 43.920 42.059 -0.259 0.000 1.398 350 L HN 1.858 nan 8.230 nan 0.000 0.412 351 A N 2.264 124.993 122.820 -0.152 0.000 2.589 351 A HA 0.670 4.989 4.320 -0.000 0.000 0.296 351 A C -2.070 175.372 177.584 -0.235 0.000 1.062 351 A CA -0.499 51.459 52.037 -0.132 0.000 0.686 351 A CB 0.777 19.872 19.000 0.159 0.000 1.282 351 A HN 0.491 nan 8.150 nan 0.000 0.404 352 Y N 0.630 120.933 120.300 0.005 0.000 2.425 352 Y HA 0.362 4.912 4.550 -0.000 0.000 0.331 352 Y C 0.806 176.705 175.900 -0.001 0.000 1.157 352 Y CA 0.095 58.177 58.100 -0.030 0.000 1.372 352 Y CB 0.887 39.336 38.460 -0.018 0.000 1.253 352 Y HN 0.391 nan 8.280 nan 0.000 0.536 353 V N 4.266 124.244 119.914 0.107 0.000 2.488 353 V HA 0.325 4.445 4.120 -0.000 0.000 0.277 353 V C 0.885 177.025 176.094 0.077 0.000 1.046 353 V CA -0.490 61.858 62.300 0.081 0.000 0.986 353 V CB 0.558 32.386 31.823 0.008 0.000 0.989 353 V HN 0.980 nan 8.190 nan 0.000 0.475 354 G N 3.203 112.047 108.800 0.075 0.000 2.621 354 G HA2 0.505 4.465 3.960 -0.000 0.000 0.271 354 G HA3 0.505 4.465 3.960 -0.000 0.000 0.271 354 G C -0.190 174.695 174.900 -0.025 0.000 1.236 354 G CA 0.079 45.188 45.100 0.016 0.000 0.958 354 G HN 0.922 nan 8.290 nan 0.000 0.512 355 S N -1.024 114.637 115.700 -0.066 0.000 2.552 355 S HA 0.552 5.022 4.470 -0.000 0.000 0.272 355 S C -2.226 172.302 174.600 -0.120 0.000 1.150 355 S CA -0.654 57.495 58.200 -0.084 0.000 0.849 355 S CB 2.245 65.403 63.200 -0.071 0.000 1.113 355 S HN 0.307 nan 8.310 nan 0.000 0.458 356 P HA 0.052 nan 4.420 nan 0.000 0.227 356 P C 0.027 177.247 177.300 -0.134 0.000 1.161 356 P CA 0.121 63.127 63.100 -0.157 0.000 0.788 356 P CB -0.036 31.562 31.700 -0.170 0.000 0.822 357 R N 0.201 120.633 120.500 -0.113 0.000 2.538 357 R HA 0.076 4.416 4.340 -0.000 0.000 0.273 357 R C 1.635 177.866 176.300 -0.114 0.000 0.967 357 R CA 0.244 56.281 56.100 -0.105 0.000 1.101 357 R CB 0.128 30.370 30.300 -0.096 0.000 0.908 357 R HN 0.086 nan 8.270 nan 0.000 0.411 358 A N 3.555 126.312 122.820 -0.105 0.000 1.872 358 A HA -0.166 4.154 4.320 -0.000 0.000 0.214 358 A C 0.818 178.335 177.584 -0.112 0.000 1.187 358 A CA 1.538 53.514 52.037 -0.101 0.000 0.614 358 A CB -0.310 18.640 19.000 -0.084 0.000 0.826 358 A HN 0.880 nan 8.150 nan 0.000 0.442 359 N N 0.021 118.644 118.700 -0.129 0.000 2.839 359 N HA 0.288 5.028 4.740 -0.000 0.000 0.314 359 N C -0.247 175.090 175.510 -0.288 0.000 1.449 359 N CA 0.325 53.268 53.050 -0.179 0.000 1.050 359 N CB 0.428 38.826 38.487 -0.148 0.000 1.364 359 N HN 0.260 nan 8.380 nan 0.000 0.512 360 S N -1.010 114.542 115.700 -0.247 0.000 2.654 360 S HA 0.338 4.808 4.470 -0.000 0.000 0.283 360 S C 0.200 174.642 174.600 -0.264 0.000 1.180 360 S CA -0.550 57.492 58.200 -0.263 0.000 1.021 360 S CB 1.440 64.552 63.200 -0.145 0.000 1.018 360 S HN 0.300 nan 8.310 nan 0.000 0.532 361 H N 1.806 120.810 119.070 -0.110 0.000 2.393 361 H HA 0.314 4.869 4.556 -0.000 0.000 0.307 361 H C 1.517 176.753 175.328 -0.153 0.000 1.038 361 H CA 0.842 56.801 56.048 -0.148 0.000 1.351 361 H CB -0.729 28.868 29.762 -0.275 0.000 1.464 361 H HN 0.814 nan 8.280 nan 0.000 0.575 362 G N -0.109 108.669 108.800 -0.037 0.000 2.636 362 G HA2 0.368 4.328 3.960 -0.000 0.000 0.246 362 G HA3 0.368 4.328 3.960 -0.000 0.000 0.246 362 G C 0.402 175.327 174.900 0.042 0.000 1.216 362 G CA 0.594 45.678 45.100 -0.027 0.000 0.854 362 G HN 0.654 nan 8.290 nan 0.000 0.572 363 G N -1.501 107.368 108.800 0.114 0.000 2.645 363 G HA2 0.120 4.079 3.960 -0.000 0.000 0.239 363 G HA3 0.120 4.079 3.960 -0.000 0.000 0.239 363 G C 0.442 175.370 174.900 0.048 0.000 1.331 363 G CA 0.569 45.728 45.100 0.097 0.000 0.890 363 G HN 2.239 nan 8.290 nan 0.000 0.572 364 V N -2.594 117.311 119.914 -0.015 0.000 2.752 364 V HA 0.333 4.453 4.120 -0.000 0.000 0.306 364 V C 1.269 177.360 176.094 -0.005 0.000 1.099 364 V CA 0.105 62.377 62.300 -0.046 0.000 1.240 364 V CB -0.657 31.072 31.823 -0.156 0.000 0.887 364 V HN 2.502 nan 8.190 nan 0.000 0.499 365 c N 4.698 123.314 118.600 0.027 0.000 0.275 365 c HA -0.050 4.520 4.570 -0.000 0.000 0.041 365 c C -1.650 172.468 174.090 0.046 0.000 0.185 365 c CA -0.375 55.973 56.329 0.032 0.000 0.707 365 c CB -1.598 40.920 42.510 0.014 0.000 3.186 365 c HN 1.172 nan 8.230 nan 0.000 1.105 366 P HA 0.397 nan 4.420 nan 0.000 0.276 366 P C -0.854 176.579 177.300 0.221 0.000 1.243 366 P CA 0.364 63.531 63.100 0.113 0.000 0.768 366 P CB 1.060 32.691 31.700 -0.115 0.000 0.856 367 K N 3.300 123.906 120.400 0.344 0.000 2.640 367 K HA 0.559 4.879 4.320 -0.000 0.000 0.245 367 K C -0.649 176.125 176.600 0.289 0.000 0.962 367 K CA -0.651 55.799 56.287 0.272 0.000 0.896 367 K CB 0.906 33.489 32.500 0.139 0.000 1.147 367 K HN 0.475 nan 8.250 nan 0.000 0.445 368 A N 3.532 126.463 122.820 0.184 0.000 2.587 368 A HA 0.158 4.478 4.320 -0.000 0.000 0.235 368 A C -1.040 176.507 177.584 -0.062 0.000 1.044 368 A CA 0.554 52.452 52.037 -0.233 0.000 0.754 368 A CB -0.231 18.727 19.000 -0.070 0.000 0.968 368 A HN 0.689 nan 8.150 nan 0.000 0.509 369 Y N 2.713 122.734 120.300 -0.464 0.000 2.329 369 Y HA 0.426 4.975 4.550 -0.001 0.000 0.328 369 Y C -1.054 174.675 175.900 -0.285 0.000 0.992 369 Y CA -1.382 56.438 58.100 -0.467 0.000 1.151 369 Y CB 0.901 38.903 38.460 -0.763 0.000 1.150 369 Y HN 0.660 nan 8.280 nan 0.000 0.450 370 Y N 5.169 125.064 120.300 -0.676 0.000 2.587 370 Y HA 0.262 4.812 4.550 -0.000 0.000 0.344 370 Y C 0.483 175.916 175.900 -0.779 0.000 1.061 370 Y CA 0.233 57.999 58.100 -0.555 0.000 1.370 370 Y CB 0.423 38.673 38.460 -0.351 0.000 1.163 370 Y HN 0.636 nan 8.280 nan 0.000 0.527 371 S N 8.445 123.615 115.700 -0.883 0.000 2.465 371 S HA 0.153 4.623 4.470 -0.000 0.000 0.280 371 S C -1.520 172.694 174.600 -0.643 0.000 1.232 371 S CA -1.266 56.550 58.200 -0.639 0.000 1.066 371 S CB 0.686 63.730 63.200 -0.260 0.000 0.929 371 S HN 0.638 nan 8.310 nan 0.000 0.494 372 P HA -0.102 nan 4.420 nan 0.000 0.215 372 P C 1.360 178.552 177.300 -0.180 0.000 1.157 372 P CA 0.776 63.729 63.100 -0.245 0.000 0.868 372 P CB 0.103 31.735 31.700 -0.114 0.000 0.788 373 V N -0.520 119.320 119.914 -0.124 0.000 2.407 373 V HA -0.048 4.072 4.120 -0.000 0.000 0.245 373 V C 2.529 178.578 176.094 -0.074 0.000 1.041 373 V CA 2.310 64.561 62.300 -0.082 0.000 1.040 373 V CB -1.791 29.995 31.823 -0.061 0.000 0.671 373 V HN 0.156 nan 8.190 nan 0.000 0.455 374 G N -0.764 108.018 108.800 -0.031 0.000 2.422 374 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.218 374 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.218 374 G C 0.825 175.769 174.900 0.073 0.000 1.140 374 G CA 0.545 45.777 45.100 0.220 0.000 0.775 374 G HN 0.390 nan 8.290 nan 0.000 0.545 375 K N -0.530 119.732 120.400 -0.230 0.000 3.161 375 K HA -0.164 4.156 4.320 -0.000 0.000 0.270 375 K C 0.180 176.660 176.600 -0.198 0.000 1.115 375 K CA 1.600 57.720 56.287 -0.279 0.000 0.789 375 K CB -2.191 30.287 32.500 -0.037 0.000 1.256 375 K HN 0.869 nan 8.250 nan 0.000 0.492 376 K N -1.912 118.257 120.400 -0.385 0.000 2.735 376 K HA 0.361 4.681 4.320 -0.000 0.000 0.295 376 K C -1.170 175.300 176.600 -0.217 0.000 1.052 376 K CA -1.055 55.153 56.287 -0.131 0.000 0.853 376 K CB 0.705 33.113 32.500 -0.154 0.000 1.535 376 K HN -0.159 nan 8.250 nan 0.000 0.383 377 N N 1.131 119.769 118.700 -0.102 0.000 2.520 377 N HA 0.398 5.138 4.740 -0.000 0.000 0.273 377 N C -0.312 174.990 175.510 -0.346 0.000 1.155 377 N CA -0.214 52.703 53.050 -0.222 0.000 0.967 377 N CB 0.538 38.910 38.487 -0.191 0.000 1.092 377 N HN 0.575 nan 8.380 nan 0.000 0.457 378 I N -1.455 118.840 120.570 -0.459 0.000 3.042 378 I HA 0.589 4.758 4.170 -0.000 0.000 0.310 378 I C -1.414 174.358 176.117 -0.575 0.000 1.117 378 I CA -0.971 60.124 61.300 -0.342 0.000 1.003 378 I CB 1.828 39.745 38.000 -0.139 0.000 1.228 378 I HN 0.198 nan 8.210 nan 0.000 0.443 379 Y N 2.656 122.901 120.300 -0.092 0.000 2.425 379 Y HA 0.522 5.072 4.550 -0.001 0.000 0.344 379 Y C 0.192 176.010 175.900 -0.137 0.000 0.969 379 Y CA -0.851 57.199 58.100 -0.084 0.000 1.052 379 Y CB 2.105 40.526 38.460 -0.065 0.000 1.215 379 Y HN 0.396 nan 8.280 nan 0.000 0.451 380 L N 3.072 124.237 121.223 -0.096 0.000 2.728 380 L HA 0.142 4.482 4.340 -0.000 0.000 0.235 380 L C 0.391 177.270 176.870 0.014 0.000 1.197 380 L CA -0.073 54.583 54.840 -0.306 0.000 0.992 380 L CB -0.383 41.212 42.059 -0.774 0.000 1.263 380 L HN 0.631 nan 8.230 nan 0.000 0.484 381 N N 0.238 119.002 118.700 0.106 0.000 3.250 381 N HA 0.033 4.772 4.740 -0.000 0.000 0.307 381 N C -0.226 175.391 175.510 0.177 0.000 1.355 381 N CA -0.120 53.009 53.050 0.133 0.000 1.192 381 N CB 0.181 38.721 38.487 0.089 0.000 1.478 381 N HN 0.212 nan 8.380 nan 0.000 0.543 382 S N -1.905 113.961 115.700 0.278 0.000 2.661 382 S HA 0.963 5.433 4.470 -0.000 0.000 0.285 382 S C -0.138 174.604 174.600 0.237 0.000 1.138 382 S CA -0.640 57.732 58.200 0.288 0.000 0.855 382 S CB 2.219 65.599 63.200 0.300 0.000 1.136 382 S HN 0.498 nan 8.310 nan 0.000 0.484 383 G N -0.325 108.542 108.800 0.112 0.000 2.576 383 G HA2 0.624 4.583 3.960 -0.000 0.000 0.290 383 G HA3 0.624 4.583 3.960 -0.000 0.000 0.290 383 G C -1.921 172.564 174.900 -0.692 0.000 1.442 383 G CA -0.471 44.570 45.100 -0.098 0.000 0.792 383 G HN 1.541 nan 8.290 nan 0.000 0.491 384 L N -2.508 118.303 121.223 -0.686 0.000 2.465 384 L HA 0.983 5.323 4.340 -0.000 0.000 0.257 384 L C -0.569 176.043 176.870 -0.431 0.000 0.988 384 L CA -0.790 53.530 54.840 -0.868 0.000 0.827 384 L CB 1.911 43.642 42.059 -0.547 0.000 1.397 384 L HN 0.491 nan 8.230 nan 0.000 0.410 385 T N 0.786 115.115 114.554 -0.376 0.000 2.881 385 T HA 0.645 4.995 4.350 -0.000 0.000 0.290 385 T C -0.935 173.796 174.700 0.051 0.000 1.000 385 T CA -0.531 61.541 62.100 -0.046 0.000 0.978 385 T CB 1.638 70.505 68.868 -0.002 0.000 0.997 385 T HN 0.826 nan 8.240 nan 0.000 0.443 386 S N 1.102 116.906 115.700 0.174 0.000 2.472 386 S HA 0.537 5.006 4.470 -0.000 0.000 0.303 386 S C 0.897 175.603 174.600 0.176 0.000 1.099 386 S CA -0.584 57.707 58.200 0.151 0.000 1.077 386 S CB 0.881 64.085 63.200 0.007 0.000 1.031 386 S HN 0.828 nan 8.310 nan 0.000 0.487 387 T N 1.013 115.719 114.554 0.253 0.000 3.214 387 T HA 0.365 4.715 4.350 -0.000 0.000 0.264 387 T C 0.097 174.836 174.700 0.065 0.000 1.012 387 T CA -0.354 61.904 62.100 0.265 0.000 0.901 387 T CB -0.312 68.824 68.868 0.446 0.000 1.070 387 T HN 0.489 nan 8.240 nan 0.000 0.561 388 K N 1.160 121.388 120.400 -0.286 0.000 2.324 388 K HA 0.590 4.910 4.320 -0.000 0.000 0.253 388 K C -1.694 174.688 176.600 -0.363 0.000 0.932 388 K CA -0.741 55.185 56.287 -0.601 0.000 0.799 388 K CB 1.165 32.809 32.500 -1.426 0.000 1.154 388 K HN 0.123 nan 8.250 nan 0.000 0.425 389 N N 2.483 121.038 118.700 -0.242 0.000 2.452 389 N HA 0.199 4.939 4.740 -0.000 0.000 0.277 389 N C -1.717 173.731 175.510 -0.104 0.000 1.078 389 N CA -0.273 52.636 53.050 -0.235 0.000 0.947 389 N CB 0.548 38.949 38.487 -0.143 0.000 1.655 389 N HN 0.682 nan 8.380 nan 0.000 0.490 390 Y N 1.986 122.245 120.300 -0.069 0.000 3.168 390 Y HA -0.226 4.324 4.550 -0.000 0.000 0.207 390 Y C 1.488 177.355 175.900 -0.056 0.000 1.280 390 Y CA 1.153 59.224 58.100 -0.048 0.000 1.235 390 Y CB -1.395 37.051 38.460 -0.023 0.000 1.370 390 Y HN 0.969 nan 8.280 nan 0.000 0.537 391 G N -0.334 108.466 108.800 -0.001 0.000 2.184 391 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.264 391 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.264 391 G C 0.129 175.020 174.900 -0.016 0.000 0.975 391 G CA 0.809 45.897 45.100 -0.021 0.000 0.642 391 G HN 0.757 nan 8.290 nan 0.000 0.536 392 K N -1.254 119.139 120.400 -0.012 0.000 2.522 392 K HA 0.666 4.985 4.320 -0.000 0.000 0.275 392 K C -0.667 175.961 176.600 0.047 0.000 1.006 392 K CA -0.735 55.574 56.287 0.037 0.000 0.890 392 K CB 0.713 33.247 32.500 0.057 0.000 1.475 392 K HN 0.000 nan 8.250 nan 0.000 0.441 393 T N 2.327 116.967 114.554 0.143 0.000 2.870 393 T HA 0.198 4.548 4.350 -0.000 0.000 0.300 393 T C 0.827 175.600 174.700 0.122 0.000 0.989 393 T CA -0.596 61.622 62.100 0.196 0.000 1.139 393 T CB -0.206 68.774 68.868 0.187 0.000 0.920 393 T HN 0.522 nan 8.240 nan 0.000 0.537 394 I N 1.096 121.739 120.570 0.122 0.000 3.138 394 I HA 0.375 4.545 4.170 -0.000 0.000 0.288 394 I C 0.218 176.410 176.117 0.126 0.000 1.148 394 I CA -0.976 60.392 61.300 0.113 0.000 1.315 394 I CB 0.270 38.338 38.000 0.114 0.000 1.426 394 I HN 0.425 nan 8.210 nan 0.000 0.615 395 L N 2.396 123.684 121.223 0.108 0.000 2.467 395 L HA 0.100 4.440 4.340 -0.000 0.000 0.270 395 L C 1.664 178.615 176.870 0.134 0.000 1.205 395 L CA -0.185 54.716 54.840 0.102 0.000 0.828 395 L CB 0.557 42.659 42.059 0.072 0.000 1.101 395 L HN 0.771 nan 8.230 nan 0.000 0.479 396 T N 0.360 114.997 114.554 0.137 0.000 2.720 396 T HA -0.188 4.162 4.350 -0.000 0.000 0.268 396 T C 1.708 176.474 174.700 0.109 0.000 1.037 396 T CA 1.941 64.136 62.100 0.159 0.000 1.144 396 T CB -0.151 68.789 68.868 0.120 0.000 0.864 396 T HN 0.677 nan 8.240 nan 0.000 0.444 397 K N 1.441 121.885 120.400 0.074 0.000 2.211 397 K HA -0.045 4.275 4.320 -0.000 0.000 0.203 397 K C 1.893 178.533 176.600 0.068 0.000 1.050 397 K CA 1.348 57.667 56.287 0.052 0.000 0.945 397 K CB -0.130 32.386 32.500 0.027 0.000 0.732 397 K HN 0.358 nan 8.250 nan 0.000 0.451 398 E N 1.037 121.288 120.200 0.085 0.000 2.072 398 E HA -0.091 4.258 4.350 -0.000 0.000 0.190 398 E C 2.217 178.893 176.600 0.126 0.000 0.982 398 E CA 0.843 57.298 56.400 0.092 0.000 0.803 398 E CB -0.127 29.628 29.700 0.092 0.000 0.755 398 E HN 0.489 nan 8.360 nan 0.000 0.453 399 A N 2.046 124.968 122.820 0.171 0.000 1.883 399 A HA -0.249 4.071 4.320 -0.000 0.000 0.217 399 A C 1.680 179.390 177.584 0.209 0.000 1.186 399 A CA 1.949 54.130 52.037 0.240 0.000 0.624 399 A CB -0.486 18.723 19.000 0.348 0.000 0.822 399 A HN 0.089 nan 8.150 nan 0.000 0.444 400 D N 0.091 120.581 120.400 0.150 0.000 2.123 400 D HA -0.131 4.509 4.640 -0.000 0.000 0.196 400 D C 1.901 178.269 176.300 0.115 0.000 0.992 400 D CA 1.122 55.192 54.000 0.117 0.000 0.833 400 D CB -0.383 40.457 40.800 0.066 0.000 0.954 400 D HN 0.486 nan 8.370 nan 0.000 0.455 401 L N 0.115 121.396 121.223 0.096 0.000 2.093 401 L HA -0.122 4.218 4.340 -0.000 0.000 0.208 401 L C 2.495 179.436 176.870 0.118 0.000 1.085 401 L CA 0.520 55.409 54.840 0.081 0.000 0.755 401 L CB -0.367 41.727 42.059 0.057 0.000 0.904 401 L HN -0.046 nan 8.230 nan 0.000 0.435 402 V N -0.543 119.445 119.914 0.124 0.000 2.295 402 V HA -0.266 3.854 4.120 -0.000 0.000 0.246 402 V C 2.547 178.752 176.094 0.186 0.000 1.049 402 V CA 2.377 64.754 62.300 0.128 0.000 1.024 402 V CB -0.748 31.153 31.823 0.131 0.000 0.648 402 V HN 0.465 nan 8.190 nan 0.000 0.447 403 T N -0.633 114.029 114.554 0.179 0.000 2.821 403 T HA -0.173 4.177 4.350 -0.000 0.000 0.267 403 T C 1.960 176.748 174.700 0.147 0.000 1.046 403 T CA 1.924 64.094 62.100 0.116 0.000 1.139 403 T CB -0.370 68.577 68.868 0.132 0.000 0.871 403 T HN 0.531 nan 8.240 nan 0.000 0.454 404 T N 0.640 115.315 114.554 0.202 0.000 2.720 404 T HA -0.160 4.190 4.350 -0.000 0.000 0.268 404 T C 1.736 176.639 174.700 0.339 0.000 1.037 404 T CA 1.741 64.022 62.100 0.301 0.000 1.144 404 T CB -0.399 68.554 68.868 0.142 0.000 0.864 404 T HN 0.629 nan 8.240 nan 0.000 0.444 405 H N 0.954 120.106 119.070 0.137 0.000 2.293 405 H HA -0.051 4.504 4.556 -0.000 0.000 0.300 405 H C 2.341 177.734 175.328 0.109 0.000 1.082 405 H CA 1.550 57.660 56.048 0.104 0.000 1.308 405 H CB 0.147 29.953 29.762 0.073 0.000 1.375 405 H HN 0.129 nan 8.280 nan 0.000 0.495 406 E N 0.329 120.766 120.200 0.395 0.000 2.072 406 E HA -0.120 4.229 4.350 -0.000 0.000 0.191 406 E C 2.318 179.117 176.600 0.332 0.000 0.985 406 E CA 0.484 57.126 56.400 0.405 0.000 0.801 406 E CB -0.339 29.607 29.700 0.410 0.000 0.750 406 E HN 0.381 nan 8.360 nan 0.000 0.452 407 L N 0.664 122.041 121.223 0.258 0.000 2.131 407 L HA -0.047 4.293 4.340 -0.000 0.000 0.210 407 L C 2.286 179.402 176.870 0.409 0.000 1.092 407 L CA 1.714 56.712 54.840 0.264 0.000 0.759 407 L CB -1.353 40.738 42.059 0.053 0.000 0.903 407 L HN 0.166 nan 8.230 nan 0.000 0.435 408 G N -1.725 107.314 108.800 0.398 0.000 2.440 408 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.218 408 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.218 408 G C 1.543 176.561 174.900 0.196 0.000 1.154 408 G CA 0.648 45.952 45.100 0.339 0.000 0.767 408 G HN 0.410 nan 8.290 nan 0.000 0.552 409 H N 0.705 119.875 119.070 0.166 0.000 2.321 409 H HA -0.048 4.508 4.556 -0.001 0.000 0.300 409 H C 2.626 178.039 175.328 0.142 0.000 1.087 409 H CA 1.449 57.553 56.048 0.092 0.000 1.319 409 H CB -0.539 29.258 29.762 0.059 0.000 1.379 409 H HN 0.443 nan 8.280 nan 0.000 0.501 410 N N -0.087 118.823 118.700 0.351 0.000 2.149 410 N HA -0.153 4.586 4.740 -0.000 0.000 0.188 410 N C 1.178 176.823 175.510 0.225 0.000 1.019 410 N CA 0.675 53.893 53.050 0.281 0.000 0.857 410 N CB -0.169 38.504 38.487 0.311 0.000 0.997 410 N HN 0.095 nan 8.380 nan 0.000 0.426 411 F N -0.272 119.727 119.950 0.082 0.000 2.802 411 F HA 0.135 4.662 4.527 -0.000 0.000 0.300 411 F C 1.843 177.588 175.800 -0.090 0.000 1.168 411 F CA 0.645 58.645 58.000 -0.001 0.000 1.433 411 F CB 0.130 39.114 39.000 -0.027 0.000 1.115 411 F HN 0.124 nan 8.300 nan 0.000 0.582 412 G N -0.749 108.109 108.800 0.096 0.000 2.229 412 G HA2 -0.063 3.897 3.960 -0.000 0.000 0.189 412 G HA3 -0.063 3.897 3.960 -0.000 0.000 0.189 412 G C 0.306 175.223 174.900 0.029 0.000 1.000 412 G CA -0.321 44.790 45.100 0.018 0.000 0.663 412 G HN 0.540 nan 8.290 nan 0.000 0.493 413 A N 0.870 123.720 122.820 0.050 0.000 2.366 413 A HA 0.646 4.966 4.320 -0.000 0.000 0.272 413 A C 0.577 178.227 177.584 0.111 0.000 1.135 413 A CA -0.016 52.047 52.037 0.044 0.000 0.804 413 A CB 0.432 19.442 19.000 0.016 0.000 1.064 413 A HN 0.307 nan 8.150 nan 0.000 0.499 414 E N 0.999 121.252 120.200 0.088 0.000 2.359 414 E HA 0.190 4.539 4.350 -0.000 0.000 0.255 414 E C -0.358 176.318 176.600 0.126 0.000 1.191 414 E CA -0.392 56.061 56.400 0.088 0.000 0.952 414 E CB 0.315 30.038 29.700 0.037 0.000 1.152 414 E HN 0.800 nan 8.360 nan 0.000 0.496 415 H N 0.309 119.476 119.070 0.162 0.000 2.852 415 H HA 0.012 4.568 4.556 -0.000 0.000 0.362 415 H C -0.288 175.097 175.328 0.096 0.000 1.122 415 H CA -0.223 55.896 56.048 0.118 0.000 1.419 415 H CB 0.530 30.355 29.762 0.106 0.000 1.401 415 H HN 0.141 nan 8.280 nan 0.000 0.609 416 D N 4.120 124.675 120.400 0.260 0.000 2.348 416 D HA 0.074 4.714 4.640 -0.000 0.000 0.253 416 D C -1.946 174.468 176.300 0.190 0.000 1.161 416 D CA -1.154 52.981 54.000 0.226 0.000 0.876 416 D CB 1.095 42.083 40.800 0.313 0.000 1.160 416 D HN 0.390 nan 8.370 nan 0.000 0.459 417 P HA 0.207 nan 4.420 nan 0.000 0.278 417 P C -0.787 176.608 177.300 0.158 0.000 1.258 417 P CA -0.546 62.628 63.100 0.123 0.000 0.811 417 P CB 0.951 32.707 31.700 0.094 0.000 1.063 418 D N 0.283 120.768 120.400 0.142 0.000 2.619 418 D HA 0.485 5.124 4.640 -0.000 0.000 0.224 418 D C 0.836 177.199 176.300 0.105 0.000 1.133 418 D CA 0.715 54.810 54.000 0.158 0.000 1.017 418 D CB -0.454 40.435 40.800 0.148 0.000 1.077 418 D HN 0.657 nan 8.370 nan 0.000 0.503 419 G N 0.538 109.398 108.800 0.100 0.000 2.373 419 G HA2 0.146 4.106 3.960 -0.000 0.000 0.250 419 G HA3 0.146 4.106 3.960 -0.000 0.000 0.250 419 G C -0.908 174.032 174.900 0.067 0.000 1.304 419 G CA -0.985 44.157 45.100 0.071 0.000 0.948 419 G HN 0.621 nan 8.290 nan 0.000 0.474 420 L N -1.037 120.216 121.223 0.051 0.000 3.291 420 L HA 0.175 4.514 4.340 -0.000 0.000 0.659 420 L C 1.287 178.182 176.870 0.041 0.000 1.042 420 L CA 1.322 56.188 54.840 0.043 0.000 1.256 420 L CB -1.003 41.083 42.059 0.046 0.000 1.596 420 L HN 3.010 nan 8.230 nan 0.000 0.819 421 A N 2.104 124.944 122.820 0.034 0.000 5.295 421 A HA -0.273 4.046 4.320 -0.000 0.000 0.313 421 A C 0.311 177.921 177.584 0.045 0.000 1.912 421 A CA 1.470 53.527 52.037 0.033 0.000 0.714 421 A CB -0.763 18.253 19.000 0.026 0.000 1.319 421 A HN 1.146 nan 8.150 nan 0.000 0.375 422 E N -2.019 118.214 120.200 0.055 0.000 2.448 422 E HA 0.527 4.877 4.350 -0.000 0.000 0.288 422 E C -0.645 176.024 176.600 0.114 0.000 0.936 422 E CA 0.211 56.660 56.400 0.082 0.000 0.809 422 E CB 0.910 30.655 29.700 0.076 0.000 1.408 422 E HN 0.771 nan 8.360 nan 0.000 0.393 423 c N 2.627 121.299 118.600 0.120 0.000 2.614 423 c HA 0.684 5.254 4.570 -0.000 0.000 0.299 423 c C 0.749 175.017 174.090 0.296 0.000 1.293 423 c CA 0.408 56.817 56.329 0.134 0.000 1.713 423 c CB -0.918 41.633 42.510 0.069 0.000 1.890 423 c HN 0.602 nan 8.230 nan 0.000 0.602 424 A N 1.032 123.992 122.820 0.234 0.000 3.409 424 A HA 0.527 4.846 4.320 -0.000 0.000 0.282 424 A C -2.950 174.641 177.584 0.013 0.000 1.064 424 A CA -0.582 51.536 52.037 0.135 0.000 0.889 424 A CB 0.069 19.182 19.000 0.188 0.000 1.251 424 A HN 0.212 nan 8.150 nan 0.000 0.538 425 P HA 0.131 nan 4.420 nan 0.000 0.270 425 P C -0.058 177.159 177.300 -0.139 0.000 1.223 425 P CA -0.182 62.890 63.100 -0.047 0.000 0.785 425 P CB 0.621 32.299 31.700 -0.038 0.000 0.923 426 N N 1.166 119.798 118.700 -0.114 0.000 2.354 426 N HA 0.012 4.752 4.740 -0.000 0.000 0.246 426 N C 1.258 176.651 175.510 -0.195 0.000 1.285 426 N CA -0.114 52.850 53.050 -0.144 0.000 0.925 426 N CB 0.194 38.626 38.487 -0.092 0.000 1.174 426 N HN 0.458 nan 8.380 nan 0.000 0.478 427 E N 0.315 120.373 120.200 -0.236 0.000 2.130 427 E HA -0.203 4.147 4.350 -0.000 0.000 0.196 427 E C 0.520 177.026 176.600 -0.157 0.000 0.998 427 E CA 1.141 57.357 56.400 -0.307 0.000 0.806 427 E CB 0.046 29.585 29.700 -0.269 0.000 0.738 427 E HN 0.481 nan 8.360 nan 0.000 0.459 428 D N 0.735 121.075 120.400 -0.101 0.000 2.149 428 D HA -0.159 4.481 4.640 -0.000 0.000 0.198 428 D C 1.137 177.406 176.300 -0.052 0.000 0.990 428 D CA 1.121 55.087 54.000 -0.057 0.000 0.839 428 D CB -0.086 40.688 40.800 -0.043 0.000 0.948 428 D HN 0.303 nan 8.370 nan 0.000 0.460 429 Q N -0.699 119.058 119.800 -0.071 0.000 2.211 429 Q HA 0.346 4.686 4.340 -0.000 0.000 0.231 429 Q C 0.756 176.704 176.000 -0.086 0.000 0.865 429 Q CA 0.084 55.852 55.803 -0.058 0.000 0.997 429 Q CB 1.130 29.843 28.738 -0.040 0.000 1.101 429 Q HN 0.314 nan 8.270 nan 0.000 0.468 430 G N -0.685 108.053 108.800 -0.103 0.000 2.218 430 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.216 430 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.216 430 G C 0.482 175.261 174.900 -0.201 0.000 0.994 430 G CA -0.383 44.642 45.100 -0.124 0.000 0.637 430 G HN 0.834 nan 8.290 nan 0.000 0.505 431 G N -0.206 108.423 108.800 -0.285 0.000 2.698 431 G HA2 0.208 4.168 3.960 -0.000 0.000 0.225 431 G HA3 0.208 4.168 3.960 -0.000 0.000 0.225 431 G C -0.235 174.424 174.900 -0.401 0.000 1.345 431 G CA 0.088 44.950 45.100 -0.397 0.000 0.871 431 G HN 0.855 nan 8.290 nan 0.000 0.540 432 K N -0.502 119.665 120.400 -0.388 0.000 2.168 432 K HA 0.482 4.802 4.320 -0.000 0.000 0.258 432 K C -0.007 176.427 176.600 -0.277 0.000 1.010 432 K CA -0.153 55.929 56.287 -0.341 0.000 0.929 432 K CB 0.460 32.672 32.500 -0.480 0.000 0.998 432 K HN 0.446 nan 8.250 nan 0.000 0.479 433 Y N -0.490 119.802 120.300 -0.013 0.000 2.334 433 Y HA -0.004 4.545 4.550 -0.000 0.000 0.325 433 Y C 1.819 177.747 175.900 0.047 0.000 1.308 433 Y CA -0.137 57.971 58.100 0.012 0.000 1.389 433 Y CB 0.614 39.102 38.460 0.046 0.000 1.328 433 Y HN 0.311 nan 8.280 nan 0.000 0.532 434 V N 1.498 121.491 119.914 0.131 0.000 2.546 434 V HA -0.264 3.856 4.120 -0.000 0.000 0.254 434 V C 1.459 177.706 176.094 0.255 0.000 1.076 434 V CA 1.808 64.149 62.300 0.070 0.000 1.087 434 V CB -0.344 31.352 31.823 -0.213 0.000 0.674 434 V HN 0.695 nan 8.190 nan 0.000 0.470 435 M N -0.879 118.866 119.600 0.241 0.000 2.581 435 M HA 0.157 4.636 4.480 -0.000 0.000 0.224 435 M C 0.275 176.779 176.300 0.340 0.000 1.171 435 M CA -0.521 54.906 55.300 0.212 0.000 0.993 435 M CB -1.342 31.341 32.600 0.138 0.000 1.685 435 M HN 0.394 nan 8.290 nan 0.000 0.479 436 Y N 3.852 124.276 120.300 0.206 0.000 2.511 436 Y HA 0.089 4.639 4.550 -0.000 0.000 0.332 436 Y C -1.162 174.743 175.900 0.009 0.000 1.177 436 Y CA -1.378 56.787 58.100 0.108 0.000 1.422 436 Y CB 0.594 39.097 38.460 0.071 0.000 1.271 436 Y HN 0.106 nan 8.280 nan 0.000 0.550 437 P HA -0.151 nan 4.420 nan 0.000 0.219 437 P C -0.116 176.942 177.300 -0.402 0.000 1.146 437 P CA 1.439 64.071 63.100 -0.780 0.000 0.808 437 P CB 0.399 31.666 31.700 -0.722 0.000 0.779 438 I N 0.664 121.066 120.570 -0.279 0.000 2.315 438 I HA 0.265 4.435 4.170 -0.000 0.000 0.291 438 I C 0.752 176.944 176.117 0.126 0.000 1.006 438 I CA -1.947 59.360 61.300 0.012 0.000 1.265 438 I CB 0.413 38.517 38.000 0.173 0.000 1.387 438 I HN -0.128 nan 8.210 nan 0.000 0.475 439 A N 7.177 130.020 122.820 0.039 0.000 2.563 439 A HA 0.229 4.548 4.320 -0.000 0.000 0.256 439 A C 0.584 178.219 177.584 0.086 0.000 1.056 439 A CA -0.109 51.949 52.037 0.034 0.000 0.775 439 A CB -0.392 18.622 19.000 0.024 0.000 0.973 439 A HN 0.665 nan 8.150 nan 0.000 0.516 440 V N 2.052 122.019 119.914 0.087 0.000 2.924 440 V HA 0.371 4.490 4.120 -0.000 0.000 0.305 440 V C 1.282 177.416 176.094 0.067 0.000 1.073 440 V CA 0.315 62.661 62.300 0.078 0.000 1.098 440 V CB 0.847 32.707 31.823 0.062 0.000 1.000 440 V HN 1.297 nan 8.190 nan 0.000 0.484 441 S N 1.023 116.768 115.700 0.075 0.000 2.414 441 S HA 0.232 4.702 4.470 -0.000 0.000 0.227 441 S C 1.691 176.305 174.600 0.023 0.000 1.022 441 S CA 0.929 59.160 58.200 0.052 0.000 0.958 441 S CB -0.231 62.997 63.200 0.047 0.000 0.797 441 S HN 2.661 nan 8.310 nan 0.000 0.493 442 G N 1.102 109.915 108.800 0.021 0.000 2.175 442 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.244 442 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.244 442 G C 0.398 175.258 174.900 -0.067 0.000 0.982 442 G CA 0.385 45.479 45.100 -0.010 0.000 0.641 442 G HN 0.509 nan 8.290 nan 0.000 0.527 443 D N 0.209 120.520 120.400 -0.149 0.000 2.194 443 D HA 0.099 4.739 4.640 -0.000 0.000 0.204 443 D C 0.923 176.987 176.300 -0.393 0.000 0.964 443 D CA 0.923 54.736 54.000 -0.312 0.000 0.846 443 D CB -0.057 40.447 40.800 -0.493 0.000 0.962 443 D HN 0.713 nan 8.370 nan 0.000 0.490 444 H N 0.387 119.415 119.070 -0.071 0.000 2.487 444 H HA 0.226 4.782 4.556 -0.000 0.000 0.333 444 H C 1.145 176.407 175.328 -0.110 0.000 1.114 444 H CA -0.340 55.652 56.048 -0.093 0.000 1.310 444 H CB 1.262 30.954 29.762 -0.118 0.000 1.462 444 H HN -0.138 nan 8.280 nan 0.000 0.516 445 E N 1.518 121.716 120.200 -0.003 0.000 2.108 445 E HA -0.276 4.074 4.350 -0.000 0.000 0.203 445 E C 1.113 177.653 176.600 -0.100 0.000 1.022 445 E CA 1.457 57.827 56.400 -0.051 0.000 0.823 445 E CB 0.009 29.681 29.700 -0.047 0.000 0.744 445 E HN 0.541 nan 8.360 nan 0.000 0.456 446 N N 0.675 119.259 118.700 -0.194 0.000 2.381 446 N HA -0.085 4.655 4.740 -0.000 0.000 0.182 446 N C 1.182 176.516 175.510 -0.293 0.000 1.025 446 N CA 0.606 53.414 53.050 -0.402 0.000 0.888 446 N CB -0.364 37.562 38.487 -0.935 0.000 0.965 446 N HN 0.296 nan 8.380 nan 0.000 0.438 447 N N 0.821 119.425 118.700 -0.161 0.000 2.192 447 N HA -0.132 4.608 4.740 -0.000 0.000 0.188 447 N C 0.993 176.462 175.510 -0.068 0.000 1.013 447 N CA 0.942 53.945 53.050 -0.079 0.000 0.863 447 N CB 0.003 38.482 38.487 -0.014 0.000 0.990 447 N HN 0.294 nan 8.380 nan 0.000 0.430 448 K N -0.644 119.708 120.400 -0.079 0.000 2.404 448 K HA 0.141 4.461 4.320 -0.000 0.000 0.194 448 K C 0.059 176.562 176.600 -0.161 0.000 1.023 448 K CA 0.278 56.506 56.287 -0.097 0.000 1.094 448 K CB 0.405 32.866 32.500 -0.065 0.000 0.841 448 K HN 0.093 nan 8.250 nan 0.000 0.523 449 M N -0.151 119.383 119.600 -0.110 0.000 2.762 449 M HA 0.349 4.828 4.480 -0.000 0.000 0.306 449 M C -0.356 175.922 176.300 -0.036 0.000 1.223 449 M CA -0.957 54.294 55.300 -0.081 0.000 0.896 449 M CB 0.664 33.318 32.600 0.090 0.000 1.684 449 M HN -0.224 nan 8.290 nan 0.000 0.491 450 F N 0.355 120.347 119.950 0.069 0.000 2.394 450 F HA 0.354 4.881 4.527 -0.000 0.000 0.340 450 F C 1.220 176.895 175.800 -0.208 0.000 1.105 450 F CA -0.267 57.742 58.000 0.015 0.000 1.124 450 F CB 1.004 40.007 39.000 0.004 0.000 1.145 450 F HN 0.595 nan 8.300 nan 0.000 0.505 451 S N 1.959 117.509 115.700 -0.249 0.000 2.617 451 S HA 0.093 4.562 4.470 -0.000 0.000 0.259 451 S C 0.951 175.365 174.600 -0.310 0.000 1.301 451 S CA -0.700 56.982 58.200 -0.862 0.000 0.984 451 S CB 0.795 63.624 63.200 -0.618 0.000 0.954 451 S HN 0.626 nan 8.310 nan 0.000 0.572 452 Q N -0.140 119.486 119.800 -0.290 0.000 2.167 452 Q HA -0.057 4.282 4.340 -0.000 0.000 0.202 452 Q C 2.476 178.455 176.000 -0.035 0.000 0.970 452 Q CA 1.308 57.045 55.803 -0.110 0.000 0.855 452 Q CB -1.243 27.443 28.738 -0.086 0.000 0.911 452 Q HN 0.830 nan 8.270 nan 0.000 0.438 453 c N 0.103 118.683 118.600 -0.034 0.000 2.432 453 c HA -0.074 4.496 4.570 -0.000 0.000 0.277 453 c C 2.956 177.074 174.090 0.047 0.000 1.249 453 c CA 0.961 57.301 56.329 0.019 0.000 1.725 453 c CB -0.935 41.597 42.510 0.038 0.000 2.028 453 c HN 0.464 nan 8.230 nan 0.000 0.477 454 S N 0.448 116.190 115.700 0.069 0.000 2.368 454 S HA -0.140 4.329 4.470 -0.000 0.000 0.224 454 S C 1.864 176.519 174.600 0.092 0.000 1.029 454 S CA 1.181 59.443 58.200 0.103 0.000 0.988 454 S CB -0.229 63.124 63.200 0.254 0.000 0.838 454 S HN 0.638 nan 8.310 nan 0.000 0.462 455 K N 0.926 121.418 120.400 0.153 0.000 2.057 455 K HA -0.103 4.216 4.320 -0.000 0.000 0.207 455 K C 2.431 179.169 176.600 0.229 0.000 1.049 455 K CA 0.996 57.459 56.287 0.293 0.000 0.931 455 K CB -0.160 32.453 32.500 0.187 0.000 0.714 455 K HN 0.159 nan 8.250 nan 0.000 0.440 456 Q N 0.956 120.831 119.800 0.125 0.000 2.050 456 Q HA -0.109 4.231 4.340 -0.000 0.000 0.202 456 Q C 2.132 178.189 176.000 0.095 0.000 0.980 456 Q CA 1.765 57.639 55.803 0.119 0.000 0.840 456 Q CB -0.116 28.660 28.738 0.064 0.000 0.898 456 Q HN 0.181 nan 8.270 nan 0.000 0.424 457 S N 0.585 116.311 115.700 0.043 0.000 2.356 457 S HA -0.073 4.397 4.470 -0.000 0.000 0.223 457 S C 2.083 176.648 174.600 -0.059 0.000 1.032 457 S CA 1.156 59.352 58.200 -0.006 0.000 1.005 457 S CB -0.233 62.967 63.200 -0.001 0.000 0.867 457 S HN 0.360 nan 8.310 nan 0.000 0.449 458 I N 0.262 120.777 120.570 -0.093 0.000 2.252 458 I HA -0.191 3.979 4.170 -0.000 0.000 0.245 458 I C 2.326 178.288 176.117 -0.258 0.000 1.102 458 I CA 1.320 62.466 61.300 -0.256 0.000 1.385 458 I CB -0.420 37.217 38.000 -0.605 0.000 1.064 458 I HN 0.275 nan 8.210 nan 0.000 0.414 459 Y N 2.361 122.537 120.300 -0.207 0.000 2.081 459 Y HA -0.321 4.229 4.550 -0.000 0.000 0.280 459 Y C 2.441 178.197 175.900 -0.239 0.000 1.163 459 Y CA 1.680 59.687 58.100 -0.155 0.000 1.135 459 Y CB -0.421 38.016 38.460 -0.038 0.000 0.970 459 Y HN 0.000 nan 8.280 nan 0.000 0.498 460 K N -0.954 119.229 120.400 -0.361 0.000 2.097 460 K HA -0.142 4.178 4.320 -0.000 0.000 0.206 460 K C 2.010 178.387 176.600 -0.371 0.000 1.049 460 K CA 1.889 57.916 56.287 -0.433 0.000 0.933 460 K CB -0.326 32.041 32.500 -0.222 0.000 0.717 460 K HN 0.326 nan 8.250 nan 0.000 0.442 461 T N 1.613 115.991 114.554 -0.292 0.000 2.737 461 T HA -0.053 4.297 4.350 -0.000 0.000 0.265 461 T C 1.918 176.395 174.700 -0.372 0.000 1.038 461 T CA 0.970 62.903 62.100 -0.278 0.000 1.144 461 T CB -0.129 68.610 68.868 -0.215 0.000 0.866 461 T HN 0.122 nan 8.240 nan 0.000 0.434 462 I N 1.080 121.398 120.570 -0.420 0.000 2.179 462 I HA -0.171 3.998 4.170 -0.000 0.000 0.242 462 I C 2.757 178.601 176.117 -0.455 0.000 1.088 462 I CA 1.404 62.385 61.300 -0.532 0.000 1.357 462 I CB -0.398 37.305 38.000 -0.494 0.000 1.051 462 I HN 0.349 nan 8.210 nan 0.000 0.409 463 E N 0.357 120.301 120.200 -0.426 0.000 2.209 463 E HA -0.271 4.079 4.350 -0.000 0.000 0.196 463 E C 2.185 178.607 176.600 -0.297 0.000 0.993 463 E CA 1.609 57.779 56.400 -0.384 0.000 0.819 463 E CB 0.055 29.337 29.700 -0.697 0.000 0.745 463 E HN 0.351 nan 8.360 nan 0.000 0.477 464 S N -0.995 114.514 115.700 -0.319 0.000 2.441 464 S HA 0.052 4.522 4.470 -0.000 0.000 0.224 464 S C 1.639 176.091 174.600 -0.247 0.000 1.043 464 S CA 0.279 58.331 58.200 -0.247 0.000 0.948 464 S CB 0.191 63.256 63.200 -0.225 0.000 0.810 464 S HN 0.079 nan 8.310 nan 0.000 0.504 465 K N 0.885 121.080 120.400 -0.342 0.000 2.370 465 K HA 0.409 4.729 4.320 -0.000 0.000 0.194 465 K C 2.099 178.405 176.600 -0.489 0.000 1.070 465 K CA 0.768 56.847 56.287 -0.345 0.000 0.998 465 K CB -0.402 31.897 32.500 -0.336 0.000 0.911 465 K HN 0.332 nan 8.250 nan 0.000 0.533 466 A N 1.876 124.243 122.820 -0.755 0.000 1.892 466 A HA -0.216 4.104 4.320 -0.000 0.000 0.218 466 A C 2.111 179.555 177.584 -0.234 0.000 1.188 466 A CA 1.442 52.941 52.037 -0.898 0.000 0.631 466 A CB -0.343 18.317 19.000 -0.568 0.000 0.822 466 A HN 0.219 nan 8.150 nan 0.000 0.447 467 Q N -0.903 118.810 119.800 -0.146 0.000 2.226 467 Q HA -0.185 4.155 4.340 -0.000 0.000 0.204 467 Q C 1.997 177.981 176.000 -0.027 0.000 0.975 467 Q CA 1.593 57.370 55.803 -0.043 0.000 0.866 467 Q CB -0.161 28.550 28.738 -0.044 0.000 0.915 467 Q HN 0.896 nan 8.270 nan 0.000 0.440 468 E N -0.551 119.613 120.200 -0.061 0.000 2.072 468 E HA -0.129 4.221 4.350 -0.000 0.000 0.190 468 E C 1.588 178.203 176.600 0.024 0.000 0.982 468 E CA 1.484 57.868 56.400 -0.028 0.000 0.803 468 E CB 0.276 29.944 29.700 -0.053 0.000 0.755 468 E HN 0.471 nan 8.360 nan 0.000 0.453 469 c N -1.131 117.518 118.600 0.082 0.000 3.911 469 c HA 0.464 5.034 4.570 -0.000 0.000 0.318 469 c C 0.146 174.399 174.090 0.272 0.000 1.643 469 c CA -0.976 55.439 56.329 0.144 0.000 1.845 469 c CB -0.986 41.590 42.510 0.111 0.000 2.981 469 c HN -0.006 nan 8.230 nan 0.000 0.656 470 F N 3.154 123.097 119.950 -0.011 0.000 2.459 470 F HA 0.553 5.080 4.527 -0.000 0.000 0.346 470 F C 0.831 176.643 175.800 0.020 0.000 1.128 470 F CA 0.392 58.402 58.000 0.017 0.000 1.268 470 F CB 0.514 39.555 39.000 0.068 0.000 1.161 470 F HN 0.365 nan 8.300 nan 0.000 0.583 471 Q N -0.052 119.827 119.800 0.132 0.000 2.873 471 Q HA 0.300 4.640 4.340 -0.000 0.000 0.297 471 Q C -0.954 175.075 176.000 0.048 0.000 1.064 471 Q CA -1.141 54.705 55.803 0.072 0.000 0.816 471 Q CB 1.848 30.601 28.738 0.025 0.000 1.481 471 Q HN 0.589 nan 8.270 nan 0.000 0.488 472 E N 1.267 121.482 120.200 0.026 0.000 2.338 472 E HA 0.056 4.406 4.350 -0.000 0.000 0.272 472 E C -0.661 175.937 176.600 -0.004 0.000 1.029 472 E CA -0.239 56.167 56.400 0.009 0.000 0.872 472 E CB 0.797 30.501 29.700 0.007 0.000 1.015 472 E HN 0.306 nan 8.360 nan 0.000 0.417 473 R N 3.302 123.795 120.500 -0.012 0.000 2.458 473 R HA 0.012 4.352 4.340 -0.000 0.000 0.303 473 R C -0.160 176.134 176.300 -0.010 0.000 1.013 473 R CA 0.064 56.155 56.100 -0.015 0.000 1.026 473 R CB 0.642 30.931 30.300 -0.018 0.000 0.948 473 R HN 0.441 nan 8.270 nan 0.000 0.417 474 S N 0.000 115.694 115.700 -0.010 0.000 2.498 474 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 474 S CA 0.000 58.196 58.200 -0.006 0.000 1.107 474 S CB 0.000 63.196 63.200 -0.006 0.000 0.593 474 S HN 0.000 nan 8.310 nan 0.000 0.517