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_A 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 0.000 177.273 177.300 -0.045 0.000 1.155 220 P CA 0.000 63.113 63.100 0.021 0.000 0.800 220 P CB 0.000 31.716 31.700 0.027 0.000 0.726 221 M N 0.534 120.133 119.600 -0.002 0.000 2.248 221 M HA 0.122 4.604 4.480 0.003 0.000 0.265 221 M C 0.403 176.705 176.300 0.002 0.000 1.079 221 M CA 1.260 56.553 55.300 -0.011 0.000 1.150 221 M CB 0.268 32.874 32.600 0.009 0.000 1.366 221 M HN -0.127 nan 8.290 nan 0.000 0.433 222 K N 2.521 122.955 120.400 0.056 0.000 2.111 222 K HA 0.042 4.364 4.320 0.003 0.000 0.249 222 K C -0.413 176.317 176.600 0.217 0.000 1.157 222 K CA -0.141 56.222 56.287 0.128 0.000 1.048 222 K CB -0.367 32.223 32.500 0.150 0.000 1.498 222 K HN 0.409 nan 8.250 nan 0.000 0.344 223 N N -0.288 118.468 118.700 0.092 0.000 2.241 223 N HA 0.004 4.746 4.740 0.003 0.000 0.238 223 N C -0.807 174.746 175.510 0.071 0.000 1.244 223 N CA -0.433 52.627 53.050 0.017 0.000 0.880 223 N CB 0.876 38.988 38.487 -0.627 0.000 1.179 223 N HN -0.057 nan 8.380 nan 0.000 0.513 224 T N 0.465 115.000 114.554 -0.031 0.000 2.841 224 T HA 0.274 4.625 4.350 0.003 0.000 0.285 224 T C -0.947 173.449 174.700 -0.507 0.000 0.991 224 T CA -0.612 61.353 62.100 -0.224 0.000 0.966 224 T CB 1.512 70.314 68.868 -0.109 0.000 0.962 224 T HN 0.280 nan 8.240 nan 0.000 0.438 225 c N 6.046 124.204 118.600 -0.738 0.000 2.322 225 c HA 0.380 4.951 4.570 0.003 0.000 0.343 225 c C 0.364 174.298 174.090 -0.259 0.000 1.190 225 c CA -0.945 54.963 56.329 -0.703 0.000 1.704 225 c CB -1.340 40.725 42.510 -0.743 0.000 2.293 225 c HN 0.624 nan 8.230 nan 0.000 0.523 226 K N 5.925 126.229 120.400 -0.161 0.000 2.368 226 K HA 0.376 4.697 4.320 0.003 0.000 0.282 226 K C -0.271 176.303 176.600 -0.042 0.000 1.035 226 K CA 0.226 56.468 56.287 -0.076 0.000 0.973 226 K CB 0.743 33.215 32.500 -0.047 0.000 0.957 226 K HN 0.724 nan 8.250 nan 0.000 0.474 227 L N 2.994 124.210 121.223 -0.011 0.000 2.331 227 L HA 0.393 4.734 4.340 0.003 0.000 0.275 227 L C -0.197 176.703 176.870 0.050 0.000 1.022 227 L CA -1.381 53.478 54.840 0.031 0.000 0.812 227 L CB 1.257 43.348 42.059 0.053 0.000 1.257 227 L HN 0.318 nan 8.230 nan 0.000 0.435 228 L N 3.593 124.861 121.223 0.074 0.000 2.257 228 L HA 0.453 4.795 4.340 0.003 0.000 0.290 228 L C -0.647 176.331 176.870 0.181 0.000 1.044 228 L CA -0.039 54.862 54.840 0.102 0.000 0.810 228 L CB 1.338 43.440 42.059 0.071 0.000 1.193 228 L HN 0.244 nan 8.230 nan 0.000 0.425 229 V N 6.205 126.232 119.914 0.188 0.000 2.394 229 V HA 0.536 4.658 4.120 0.003 0.000 0.282 229 V C -0.288 175.953 176.094 0.244 0.000 1.031 229 V CA -0.536 61.927 62.300 0.270 0.000 0.881 229 V CB 1.717 33.694 31.823 0.257 0.000 0.982 229 V HN 0.551 nan 8.190 nan 0.000 0.451 230 V N 4.051 124.131 119.914 0.278 0.000 2.540 230 V HA 0.783 4.904 4.120 0.003 0.000 0.302 230 V C 0.156 176.367 176.094 0.195 0.000 1.035 230 V CA -0.617 61.829 62.300 0.243 0.000 0.873 230 V CB 1.887 33.914 31.823 0.339 0.000 0.992 230 V HN 0.945 nan 8.190 nan 0.000 0.428 231 A N 3.541 126.463 122.820 0.171 0.000 2.273 231 A HA 0.726 5.047 4.320 0.003 0.000 0.315 231 A C -0.181 177.547 177.584 0.241 0.000 1.256 231 A CA -0.659 51.462 52.037 0.140 0.000 0.851 231 A CB 0.495 19.592 19.000 0.161 0.000 1.172 231 A HN 0.916 nan 8.150 nan 0.000 0.508 232 D N 1.539 122.094 120.400 0.258 0.000 2.414 232 D HA -0.029 4.612 4.640 0.003 0.000 0.251 232 D C 1.333 177.791 176.300 0.264 0.000 1.252 232 D CA 0.154 54.309 54.000 0.258 0.000 0.999 232 D CB 0.078 41.007 40.800 0.215 0.000 1.093 232 D HN 0.688 nan 8.370 nan 0.000 0.515 233 H N -0.158 119.035 119.070 0.206 0.000 2.456 233 H HA -0.049 4.508 4.556 0.003 0.000 0.296 233 H C 1.404 176.922 175.328 0.317 0.000 1.079 233 H CA 1.099 57.287 56.048 0.234 0.000 1.322 233 H CB -0.134 29.720 29.762 0.153 0.000 1.388 233 H HN 0.374 nan 8.280 nan 0.000 0.538 234 R N -0.365 119.997 120.500 -0.230 0.000 2.075 234 R HA -0.061 4.280 4.340 0.003 0.000 0.232 234 R C 2.320 178.788 176.300 0.280 0.000 1.126 234 R CA 1.358 57.497 56.100 0.065 0.000 0.963 234 R CB -0.478 29.824 30.300 0.003 0.000 0.858 234 R HN 0.254 nan 8.270 nan 0.000 0.435 235 F N 0.758 120.801 119.950 0.154 0.000 2.146 235 F HA -0.245 4.283 4.527 0.003 0.000 0.298 235 F C 2.302 178.159 175.800 0.095 0.000 1.096 235 F CA 1.233 59.319 58.000 0.144 0.000 1.275 235 F CB -0.410 38.700 39.000 0.183 0.000 1.008 235 F HN -0.041 nan 8.300 nan 0.000 0.480 236 Y N 1.405 121.832 120.300 0.213 0.000 2.114 236 Y HA -0.285 4.266 4.550 0.003 0.000 0.282 236 Y C 2.504 178.356 175.900 -0.081 0.000 1.165 236 Y CA 2.223 60.379 58.100 0.094 0.000 1.148 236 Y CB -0.634 37.904 38.460 0.130 0.000 0.972 236 Y HN -0.005 nan 8.280 nan 0.000 0.504 237 R N -1.592 118.834 120.500 -0.124 0.000 2.062 237 R HA -0.158 4.184 4.340 0.003 0.000 0.231 237 R C 2.086 178.016 176.300 -0.616 0.000 1.136 237 R CA 2.006 57.855 56.100 -0.419 0.000 0.948 237 R CB -0.715 29.364 30.300 -0.370 0.000 0.845 237 R HN 0.403 nan 8.270 nan 0.000 0.430 238 Y N -0.823 119.199 120.300 -0.464 0.000 2.448 238 Y HA 0.069 4.620 4.550 0.003 0.000 0.289 238 Y C 2.219 177.635 175.900 -0.807 0.000 1.114 238 Y CA 0.530 58.203 58.100 -0.711 0.000 1.235 238 Y CB 0.221 37.941 38.460 -1.234 0.000 1.045 238 Y HN -0.040 nan 8.280 nan 0.000 0.554 239 M N -1.724 117.423 119.600 -0.755 0.000 2.615 239 M HA 0.259 4.741 4.480 0.003 0.000 0.262 239 M C 1.953 177.853 176.300 -0.667 0.000 1.198 239 M CA 0.864 55.627 55.300 -0.893 0.000 1.165 239 M CB -0.800 30.797 32.600 -1.672 0.000 1.310 239 M HN 0.242 nan 8.290 nan 0.000 0.494 240 G N -0.185 108.297 108.800 -0.530 0.000 3.088 240 G HA2 0.077 4.039 3.960 0.003 0.000 0.217 240 G HA3 0.077 4.039 3.960 0.003 0.000 0.217 240 G C 0.689 175.385 174.900 -0.340 0.000 1.159 240 G CA -0.267 44.642 45.100 -0.318 0.000 0.760 240 G HN 0.516 nan 8.290 nan 0.000 0.550 241 R N -1.305 118.957 120.500 -0.396 0.000 3.770 241 R HA -0.207 4.134 4.340 0.003 0.000 0.305 241 R C 1.442 177.484 176.300 -0.430 0.000 1.184 241 R CA 0.502 56.389 56.100 -0.355 0.000 0.823 241 R CB -2.133 28.027 30.300 -0.235 0.000 1.285 241 R HN 1.116 nan 8.270 nan 0.000 0.499 242 G N -0.005 108.369 108.800 -0.711 0.000 2.179 242 G HA2 -0.342 3.620 3.960 0.003 0.000 0.257 242 G HA3 -0.342 3.620 3.960 0.003 0.000 0.257 242 G C -0.197 174.263 174.900 -0.733 0.000 1.010 242 G CA 0.841 45.325 45.100 -1.026 0.000 0.736 242 G HN 0.558 nan 8.290 nan 0.000 0.513 243 E N -0.677 119.236 120.200 -0.478 0.000 2.176 243 E HA 0.406 4.758 4.350 0.003 0.000 0.267 243 E C 0.835 177.501 176.600 0.111 0.000 0.893 243 E CA -0.458 55.886 56.400 -0.094 0.000 0.761 243 E CB 1.810 31.465 29.700 -0.076 0.000 1.133 243 E HN 0.307 nan 8.360 nan 0.000 0.409 244 E N 2.287 122.648 120.200 0.270 0.000 2.077 244 E HA -0.213 4.139 4.350 0.003 0.000 0.193 244 E C 1.649 178.345 176.600 0.160 0.000 0.989 244 E CA 1.883 58.448 56.400 0.275 0.000 0.800 244 E CB 0.185 29.996 29.700 0.185 0.000 0.746 244 E HN 0.543 nan 8.360 nan 0.000 0.452 245 S N -0.239 115.522 115.700 0.103 0.000 2.348 245 S HA -0.172 4.300 4.470 0.003 0.000 0.221 245 S C 2.146 176.792 174.600 0.076 0.000 1.033 245 S CA 1.718 59.963 58.200 0.074 0.000 1.010 245 S CB -0.947 62.282 63.200 0.048 0.000 0.891 245 S HN 0.241 nan 8.310 nan 0.000 0.442 246 T N 2.135 116.723 114.554 0.056 0.000 2.746 246 T HA -0.079 4.273 4.350 0.003 0.000 0.267 246 T C 2.016 176.779 174.700 0.104 0.000 1.039 246 T CA 1.921 64.052 62.100 0.051 0.000 1.142 246 T CB -1.042 67.817 68.868 -0.015 0.000 0.866 246 T HN 0.600 nan 8.240 nan 0.000 0.444 247 T N 1.890 116.520 114.554 0.126 0.000 2.674 247 T HA -0.110 4.241 4.350 0.003 0.000 0.265 247 T C 2.342 177.189 174.700 0.245 0.000 1.039 247 T CA 1.669 63.907 62.100 0.231 0.000 1.150 247 T CB -0.800 68.267 68.868 0.332 0.000 0.864 247 T HN 0.387 nan 8.240 nan 0.000 0.427 248 T N 2.815 117.473 114.554 0.174 0.000 2.652 248 T HA -0.136 4.215 4.350 0.003 0.000 0.267 248 T C 2.060 176.818 174.700 0.097 0.000 1.039 248 T CA 1.241 63.413 62.100 0.119 0.000 1.153 248 T CB -0.461 68.462 68.868 0.092 0.000 0.863 248 T HN 0.303 nan 8.240 nan 0.000 0.428 249 N N 0.430 119.189 118.700 0.098 0.000 2.084 249 N HA -0.089 4.653 4.740 0.003 0.000 0.190 249 N C 1.562 177.117 175.510 0.075 0.000 1.030 249 N CA 1.053 54.144 53.050 0.069 0.000 0.849 249 N CB -0.752 37.771 38.487 0.061 0.000 1.012 249 N HN 0.467 nan 8.380 nan 0.000 0.423 250 Y N 1.484 121.801 120.300 0.030 0.000 2.102 250 Y HA -0.176 4.376 4.550 0.003 0.000 0.280 250 Y C 2.173 178.063 175.900 -0.016 0.000 1.178 250 Y CA 1.612 59.734 58.100 0.037 0.000 1.146 250 Y CB -0.227 38.291 38.460 0.098 0.000 0.968 250 Y HN 0.025 nan 8.280 nan 0.000 0.504 251 L N -1.023 120.250 121.223 0.083 0.000 2.209 251 L HA -0.118 4.223 4.340 0.003 0.000 0.207 251 L C 2.260 179.049 176.870 -0.135 0.000 1.094 251 L CA 0.587 55.331 54.840 -0.160 0.000 0.790 251 L CB -0.362 41.533 42.059 -0.273 0.000 0.932 251 L HN 0.269 nan 8.230 nan 0.000 0.447 252 I N 0.074 120.609 120.570 -0.058 0.000 2.163 252 I HA -0.308 3.863 4.170 0.003 0.000 0.243 252 I C 2.429 178.508 176.117 -0.065 0.000 1.085 252 I CA 1.543 62.818 61.300 -0.042 0.000 1.347 252 I CB -0.238 37.754 38.000 -0.013 0.000 1.044 252 I HN 0.295 nan 8.210 nan 0.000 0.408 253 E N 0.614 120.757 120.200 -0.095 0.000 2.072 253 E HA -0.223 4.129 4.350 0.003 0.000 0.191 253 E C 2.268 178.783 176.600 -0.142 0.000 0.985 253 E CA 1.044 57.374 56.400 -0.116 0.000 0.801 253 E CB -0.119 29.495 29.700 -0.144 0.000 0.750 253 E HN 0.457 nan 8.360 nan 0.000 0.452 254 L N 1.083 122.175 121.223 -0.219 0.000 2.017 254 L HA -0.181 4.161 4.340 0.003 0.000 0.208 254 L C 2.205 179.044 176.870 -0.051 0.000 1.073 254 L CA 1.003 55.744 54.840 -0.165 0.000 0.745 254 L CB -0.073 41.864 42.059 -0.204 0.000 0.894 254 L HN 0.105 nan 8.230 nan 0.000 0.432 255 I N 0.325 120.866 120.570 -0.048 0.000 2.286 255 I HA -0.290 3.881 4.170 0.003 0.000 0.248 255 I C 2.188 178.303 176.117 -0.003 0.000 1.115 255 I CA 1.703 63.002 61.300 -0.002 0.000 1.392 255 I CB -1.375 36.625 38.000 0.001 0.000 1.065 255 I HN 0.455 nan 8.210 nan 0.000 0.418 256 D N 0.809 121.199 120.400 -0.018 0.000 2.117 256 D HA -0.180 4.461 4.640 0.003 0.000 0.197 256 D C 2.365 178.671 176.300 0.010 0.000 0.987 256 D CA 1.303 55.299 54.000 -0.006 0.000 0.829 256 D CB 0.097 40.886 40.800 -0.018 0.000 0.961 256 D HN 0.173 nan 8.370 nan 0.000 0.460 257 R N -0.285 120.215 120.500 0.001 0.000 2.092 257 R HA -0.045 4.296 4.340 0.003 0.000 0.231 257 R C 2.395 178.732 176.300 0.061 0.000 1.119 257 R CA 0.964 57.074 56.100 0.017 0.000 0.970 257 R CB -0.296 30.001 30.300 -0.005 0.000 0.864 257 R HN 0.177 nan 8.270 nan 0.000 0.440 258 V N 1.357 121.319 119.914 0.079 0.000 2.427 258 V HA -0.228 3.893 4.120 0.003 0.000 0.248 258 V C 1.852 178.086 176.094 0.232 0.000 1.051 258 V CA 2.056 64.452 62.300 0.160 0.000 1.048 258 V CB -0.476 31.426 31.823 0.132 0.000 0.666 258 V HN 0.291 nan 8.190 nan 0.000 0.456 259 D N 0.134 120.607 120.400 0.122 0.000 2.144 259 D HA -0.197 4.445 4.640 0.003 0.000 0.199 259 D C 1.761 178.158 176.300 0.161 0.000 0.984 259 D CA 1.281 55.355 54.000 0.123 0.000 0.834 259 D CB -0.121 40.705 40.800 0.043 0.000 0.955 259 D HN 0.394 nan 8.370 nan 0.000 0.465 260 D N -0.135 120.331 120.400 0.110 0.000 2.123 260 D HA -0.149 4.492 4.640 0.003 0.000 0.196 260 D C 2.260 178.620 176.300 0.101 0.000 0.992 260 D CA 0.705 54.754 54.000 0.082 0.000 0.833 260 D CB -0.261 40.567 40.800 0.047 0.000 0.954 260 D HN 0.386 nan 8.370 nan 0.000 0.455 261 I N -0.082 120.567 120.570 0.132 0.000 2.142 261 I HA -0.311 3.861 4.170 0.003 0.000 0.240 261 I C 2.248 178.437 176.117 0.120 0.000 1.078 261 I CA 1.094 62.454 61.300 0.100 0.000 1.343 261 I CB -0.334 37.719 38.000 0.089 0.000 1.046 261 I HN -0.005 nan 8.210 nan 0.000 0.405 262 Y N 0.999 121.393 120.300 0.156 0.000 2.114 262 Y HA -0.198 4.353 4.550 0.003 0.000 0.284 262 Y C 2.799 178.800 175.900 0.168 0.000 1.143 262 Y CA 1.480 59.708 58.100 0.213 0.000 1.135 262 Y CB -0.488 38.056 38.460 0.141 0.000 0.980 262 Y HN -0.007 nan 8.280 nan 0.000 0.499 263 R N -0.055 120.610 120.500 0.275 0.000 2.127 263 R HA -0.153 4.189 4.340 0.003 0.000 0.238 263 R C 1.254 177.597 176.300 0.072 0.000 1.134 263 R CA 1.397 57.599 56.100 0.171 0.000 0.975 263 R CB -0.347 30.014 30.300 0.102 0.000 0.865 263 R HN 0.401 nan 8.270 nan 0.000 0.447 264 N N 0.197 118.911 118.700 0.023 0.000 2.398 264 N HA -0.013 4.728 4.740 0.003 0.000 0.188 264 N C -0.209 175.223 175.510 -0.130 0.000 1.122 264 N CA 0.485 53.513 53.050 -0.037 0.000 0.866 264 N CB 0.560 39.033 38.487 -0.022 0.000 0.970 264 N HN 0.052 nan 8.380 nan 0.000 0.462 265 T N 0.922 115.325 114.554 -0.253 0.000 2.817 265 T HA 0.421 4.772 4.350 0.003 0.000 0.293 265 T C 0.181 174.478 174.700 -0.671 0.000 0.964 265 T CA -0.518 61.242 62.100 -0.566 0.000 1.085 265 T CB 1.627 69.844 68.868 -1.085 0.000 0.921 265 T HN 0.063 nan 8.240 nan 0.000 0.502 266 A N 3.162 125.697 122.820 -0.475 0.000 2.478 266 A HA 0.363 4.685 4.320 0.003 0.000 0.327 266 A C 0.678 178.080 177.584 -0.303 0.000 1.431 266 A CA -0.842 51.032 52.037 -0.272 0.000 1.014 266 A CB -0.289 18.638 19.000 -0.121 0.000 1.143 266 A HN 1.114 nan 8.150 nan 0.000 0.532 267 W N 1.148 122.500 121.300 0.087 0.000 2.364 267 W HA -0.158 4.503 4.660 0.002 0.000 0.281 267 W C 1.204 177.587 176.519 -0.226 0.000 1.219 267 W CA 1.293 58.652 57.345 0.023 0.000 1.220 267 W CB 0.150 29.758 29.460 0.246 0.000 1.127 267 W HN 0.812 nan 8.180 nan 0.000 0.556 268 D N -1.480 118.807 120.400 -0.189 0.000 2.424 268 D HA -0.023 4.619 4.640 0.003 0.000 0.220 268 D C 0.321 176.498 176.300 -0.205 0.000 1.150 268 D CA 0.068 53.778 54.000 -0.483 0.000 0.831 268 D CB -1.036 39.290 40.800 -0.790 0.000 0.981 268 D HN 0.031 nan 8.370 nan 0.000 0.500 269 N N -0.464 118.162 118.700 -0.124 0.000 2.741 269 N HA -0.202 4.539 4.740 0.003 0.000 0.251 269 N C 0.272 175.749 175.510 -0.054 0.000 1.112 269 N CA 1.099 54.098 53.050 -0.086 0.000 0.750 269 N CB -1.139 37.303 38.487 -0.075 0.000 1.119 269 N HN 0.593 nan 8.380 nan 0.000 0.561 270 A N -0.429 122.370 122.820 -0.035 0.000 2.597 270 A HA 0.758 5.080 4.320 0.003 0.000 0.191 270 A C 1.381 178.989 177.584 0.040 0.000 1.336 270 A CA 0.577 52.615 52.037 0.002 0.000 1.516 270 A CB -0.429 18.574 19.000 0.005 0.000 1.849 270 A HN 0.182 nan 8.150 nan 0.000 0.640 271 G N -1.108 107.747 108.800 0.092 0.000 3.126 271 G HA2 0.336 4.298 3.960 0.003 0.000 0.224 271 G HA3 0.336 4.298 3.960 0.003 0.000 0.224 271 G C -0.170 174.864 174.900 0.223 0.000 1.142 271 G CA 0.012 45.186 45.100 0.124 0.000 0.759 271 G HN 0.268 nan 8.290 nan 0.000 0.550 272 F N 2.321 122.345 119.950 0.124 0.000 2.679 272 F HA 0.499 5.027 4.527 0.002 0.000 0.351 272 F C 0.687 176.713 175.800 0.377 0.000 1.279 272 F CA -0.311 57.866 58.000 0.295 0.000 1.227 272 F CB -0.221 38.923 39.000 0.240 0.000 1.623 272 F HN -0.151 nan 8.300 nan 0.000 0.666 273 K N 0.359 120.878 120.400 0.198 0.000 2.349 273 K HA 0.651 4.973 4.320 0.003 0.000 0.243 273 K C 0.648 177.300 176.600 0.086 0.000 1.058 273 K CA -0.374 56.001 56.287 0.147 0.000 0.871 273 K CB 1.918 34.443 32.500 0.043 0.000 1.337 273 K HN 0.333 nan 8.250 nan 0.000 0.469 274 G N 0.128 108.970 108.800 0.069 0.000 2.176 274 G HA2 -0.243 3.718 3.960 0.003 0.000 0.253 274 G HA3 -0.243 3.718 3.960 0.003 0.000 0.253 274 G C -0.764 174.085 174.900 -0.086 0.000 0.979 274 G CA 0.148 45.219 45.100 -0.048 0.000 0.641 274 G HN 0.388 nan 8.290 nan 0.000 0.530 275 Y N 0.845 121.263 120.300 0.197 0.000 2.327 275 Y HA 0.556 5.107 4.550 0.002 0.000 0.336 275 Y C 1.121 177.223 175.900 0.336 0.000 1.035 275 Y CA 0.671 58.946 58.100 0.291 0.000 1.165 275 Y CB 1.715 40.431 38.460 0.426 0.000 1.181 275 Y HN 0.397 nan 8.280 nan 0.000 0.494 276 G N 2.382 111.360 108.800 0.297 0.000 2.871 276 G HA2 0.644 4.605 3.960 0.003 0.000 0.282 276 G HA3 0.644 4.605 3.960 0.003 0.000 0.282 276 G C -1.396 173.503 174.900 -0.001 0.000 1.212 276 G CA -0.875 44.328 45.100 0.173 0.000 0.812 276 G HN 0.645 nan 8.290 nan 0.000 0.547 277 I N -2.610 117.912 120.570 -0.080 0.000 2.892 277 I HA 0.882 5.054 4.170 0.003 0.000 0.306 277 I C -1.170 174.906 176.117 -0.069 0.000 1.078 277 I CA -1.016 60.218 61.300 -0.109 0.000 1.032 277 I CB 2.504 40.403 38.000 -0.168 0.000 1.229 277 I HN 0.580 nan 8.210 nan 0.000 0.435 278 Q N 3.402 123.165 119.800 -0.062 0.000 2.320 278 Q HA 0.522 4.863 4.340 0.003 0.000 0.272 278 Q C -1.729 174.258 176.000 -0.021 0.000 1.023 278 Q CA -0.639 55.142 55.803 -0.036 0.000 0.855 278 Q CB 2.913 31.628 28.738 -0.039 0.000 1.367 278 Q HN 0.762 nan 8.270 nan 0.000 0.406 279 I N 3.295 123.863 120.570 -0.004 0.000 2.533 279 I HA -0.015 4.156 4.170 0.003 0.000 0.284 279 I C 0.958 177.081 176.117 0.010 0.000 1.109 279 I CA 0.324 61.632 61.300 0.015 0.000 1.412 279 I CB 0.935 38.949 38.000 0.023 0.000 1.396 279 I HN 0.789 nan 8.210 nan 0.000 0.543 280 E N 4.711 124.919 120.200 0.013 0.000 2.162 280 E HA -0.029 4.323 4.350 0.003 0.000 0.193 280 E C 0.142 176.752 176.600 0.018 0.000 0.953 280 E CA 0.854 57.259 56.400 0.008 0.000 0.849 280 E CB 0.392 30.092 29.700 -0.000 0.000 0.810 280 E HN 0.598 nan 8.360 nan 0.000 0.470 281 Q N -0.067 119.752 119.800 0.032 0.000 2.315 281 Q HA 0.514 4.856 4.340 0.003 0.000 0.273 281 Q C -1.677 174.360 176.000 0.063 0.000 1.053 281 Q CA -0.364 55.464 55.803 0.041 0.000 0.817 281 Q CB 1.527 30.287 28.738 0.036 0.000 1.326 281 Q HN 0.192 nan 8.270 nan 0.000 0.423 282 I N 3.429 124.037 120.570 0.063 0.000 2.433 282 I HA 0.588 4.759 4.170 0.003 0.000 0.292 282 I C -0.506 175.661 176.117 0.084 0.000 1.001 282 I CA -1.052 60.295 61.300 0.079 0.000 1.119 282 I CB 1.594 39.632 38.000 0.064 0.000 1.289 282 I HN 0.354 nan 8.210 nan 0.000 0.438 283 R N 6.612 127.178 120.500 0.110 0.000 2.439 283 R HA 0.538 4.880 4.340 0.003 0.000 0.310 283 R C -1.099 175.271 176.300 0.117 0.000 0.955 283 R CA -0.867 55.299 56.100 0.111 0.000 0.853 283 R CB 2.003 32.388 30.300 0.142 0.000 1.171 283 R HN 0.435 nan 8.270 nan 0.000 0.449 284 I N 5.461 126.076 120.570 0.075 0.000 2.328 284 I HA 0.298 4.469 4.170 0.003 0.000 0.287 284 I C 0.354 176.447 176.117 -0.040 0.000 1.012 284 I CA -0.679 60.651 61.300 0.050 0.000 1.195 284 I CB 1.101 39.125 38.000 0.039 0.000 1.350 284 I HN 0.351 nan 8.210 nan 0.000 0.464 285 L N 7.045 128.270 121.223 0.003 0.000 2.334 285 L HA 0.300 4.641 4.340 0.003 0.000 0.286 285 L C 1.431 178.193 176.870 -0.180 0.000 1.108 285 L CA -0.346 54.476 54.840 -0.031 0.000 0.875 285 L CB 0.317 42.428 42.059 0.087 0.000 1.246 285 L HN 0.545 nan 8.230 nan 0.000 0.439 286 K N 1.067 121.225 120.400 -0.403 0.000 2.211 286 K HA -0.033 4.288 4.320 0.003 0.000 0.203 286 K C 0.717 177.223 176.600 -0.158 0.000 1.050 286 K CA 0.695 56.545 56.287 -0.729 0.000 0.945 286 K CB 0.128 32.253 32.500 -0.626 0.000 0.732 286 K HN 0.694 nan 8.250 nan 0.000 0.451 287 S N 0.148 115.808 115.700 -0.066 0.000 2.627 287 S HA 0.452 4.924 4.470 0.003 0.000 0.283 287 S C -2.915 171.607 174.600 -0.129 0.000 1.127 287 S CA -1.876 56.304 58.200 -0.032 0.000 0.863 287 S CB 2.260 65.429 63.200 -0.052 0.000 1.121 287 S HN -0.182 nan 8.310 nan 0.000 0.479 288 P HA 0.161 nan 4.420 nan 0.000 0.272 288 P C -1.030 176.110 177.300 -0.267 0.000 1.230 288 P CA -0.196 62.556 63.100 -0.581 0.000 0.788 288 P CB 0.356 31.583 31.700 -0.789 0.000 0.949 289 Q N 1.553 121.217 119.800 -0.227 0.000 2.337 289 Q HA 0.145 4.487 4.340 0.003 0.000 0.255 289 Q C -0.645 175.254 176.000 -0.168 0.000 0.997 289 Q CA 0.014 55.665 55.803 -0.254 0.000 0.925 289 Q CB -0.153 28.293 28.738 -0.486 0.000 1.212 289 Q HN 0.200 nan 8.270 nan 0.000 0.436 290 E N 1.727 121.846 120.200 -0.136 0.000 2.480 290 E HA 0.195 4.546 4.350 0.003 0.000 0.258 290 E C -1.171 175.391 176.600 -0.063 0.000 0.984 290 E CA 0.171 56.523 56.400 -0.080 0.000 0.930 290 E CB 0.890 30.551 29.700 -0.064 0.000 0.936 290 E HN 0.413 nan 8.360 nan 0.000 0.466 291 V N 3.903 123.802 119.914 -0.025 0.000 2.735 291 V HA 0.346 4.468 4.120 0.003 0.000 0.310 291 V C -0.586 175.512 176.094 0.008 0.000 1.061 291 V CA -0.838 61.462 62.300 0.001 0.000 0.913 291 V CB 1.682 33.526 31.823 0.035 0.000 1.005 291 V HN 0.605 nan 8.190 nan 0.000 0.428 292 K N 5.364 125.770 120.400 0.011 0.000 2.138 292 K HA 0.419 4.740 4.320 0.003 0.000 0.251 292 K C -2.526 174.083 176.600 0.014 0.000 1.015 292 K CA -1.459 54.834 56.287 0.011 0.000 0.917 292 K CB 0.333 32.840 32.500 0.011 0.000 1.021 292 K HN 0.469 nan 8.250 nan 0.000 0.485 293 P HA -0.123 nan 4.420 nan 0.000 0.261 293 P C 0.531 177.840 177.300 0.015 0.000 1.173 293 P CA 1.196 64.305 63.100 0.015 0.000 0.760 293 P CB 0.293 32.001 31.700 0.013 0.000 0.783 294 G N 1.643 110.456 108.800 0.021 0.000 2.220 294 G HA2 -0.319 3.642 3.960 0.003 0.000 0.269 294 G HA3 -0.319 3.642 3.960 0.003 0.000 0.269 294 G C 0.283 175.182 174.900 -0.002 0.000 0.977 294 G CA 0.380 45.492 45.100 0.020 0.000 0.634 294 G HN 0.644 nan 8.290 nan 0.000 0.539 295 E N 0.772 120.969 120.200 -0.004 0.000 2.283 295 E HA 0.622 4.974 4.350 0.003 0.000 0.267 295 E C 0.348 176.930 176.600 -0.030 0.000 1.045 295 E CA -0.508 55.883 56.400 -0.015 0.000 0.884 295 E CB 0.474 30.181 29.700 0.012 0.000 1.106 295 E HN 0.538 nan 8.360 nan 0.000 0.408 296 K N 2.047 122.423 120.400 -0.040 0.000 2.512 296 K HA 0.428 4.750 4.320 0.003 0.000 0.263 296 K C -1.356 175.337 176.600 0.156 0.000 0.966 296 K CA -0.990 55.292 56.287 -0.008 0.000 0.851 296 K CB 1.933 34.262 32.500 -0.286 0.000 1.395 296 K HN 0.500 nan 8.250 nan 0.000 0.440 297 H N 1.360 120.521 119.070 0.153 0.000 3.038 297 H HA 0.065 4.623 4.556 0.003 0.000 0.362 297 H C -0.227 175.222 175.328 0.201 0.000 1.167 297 H CA -0.680 55.457 56.048 0.150 0.000 1.197 297 H CB 1.311 31.100 29.762 0.045 0.000 1.840 297 H HN 0.826 nan 8.280 nan 0.000 0.540 298 Y N 3.196 123.447 120.300 -0.083 0.000 2.315 298 Y HA -0.152 4.400 4.550 0.003 0.000 0.288 298 Y C 1.125 177.078 175.900 0.090 0.000 1.154 298 Y CA 1.744 59.728 58.100 -0.193 0.000 1.229 298 Y CB -0.278 38.070 38.460 -0.188 0.000 0.980 298 Y HN 0.366 nan 8.280 nan 0.000 0.540 299 N N 1.120 119.735 118.700 -0.143 0.000 2.276 299 N HA 0.087 4.829 4.740 0.003 0.000 0.212 299 N C 0.007 175.642 175.510 0.208 0.000 1.127 299 N CA -0.153 52.910 53.050 0.022 0.000 0.834 299 N CB -0.318 38.042 38.487 -0.212 0.000 1.014 299 N HN 0.560 nan 8.380 nan 0.000 0.491 300 M N -1.806 117.971 119.600 0.296 0.000 2.240 300 M HA 0.332 4.814 4.480 0.003 0.000 0.333 300 M C 1.188 177.673 176.300 0.309 0.000 1.110 300 M CA -0.062 55.379 55.300 0.234 0.000 1.173 300 M CB 0.967 33.744 32.600 0.296 0.000 1.458 300 M HN -0.071 nan 8.290 nan 0.000 0.458 301 A N 1.943 124.839 122.820 0.126 0.000 1.902 301 A HA -0.010 4.311 4.320 0.003 0.000 0.217 301 A C 0.940 178.690 177.584 0.278 0.000 1.181 301 A CA 1.170 53.308 52.037 0.169 0.000 0.623 301 A CB -0.301 18.724 19.000 0.042 0.000 0.818 301 A HN 0.791 nan 8.150 nan 0.000 0.443 302 K N 1.348 121.876 120.400 0.212 0.000 2.154 302 K HA 0.335 4.656 4.320 0.003 0.000 0.264 302 K C 0.246 176.960 176.600 0.189 0.000 1.008 302 K CA 0.099 56.485 56.287 0.165 0.000 0.937 302 K CB 0.913 33.467 32.500 0.090 0.000 1.002 302 K HN 0.426 nan 8.250 nan 0.000 0.469 303 S N 0.982 116.727 115.700 0.075 0.000 2.601 303 S HA 0.345 4.817 4.470 0.003 0.000 0.271 303 S C -0.570 173.742 174.600 -0.480 0.000 1.305 303 S CA -0.591 57.533 58.200 -0.127 0.000 1.022 303 S CB 0.543 63.744 63.200 0.002 0.000 0.940 303 S HN 0.545 nan 8.310 nan 0.000 0.525 304 Y N 2.232 121.667 120.300 -1.443 0.000 2.462 304 Y HA 0.516 5.067 4.550 0.003 0.000 0.346 304 Y C -2.286 173.165 175.900 -0.749 0.000 0.976 304 Y CA -2.290 55.107 58.100 -1.171 0.000 1.044 304 Y CB 2.548 39.966 38.460 -1.737 0.000 1.230 304 Y HN 0.496 nan 8.280 nan 0.000 0.455 305 P HA 0.045 nan 4.420 nan 0.000 0.251 305 P C -0.875 176.057 177.300 -0.614 0.000 1.223 305 P CA 0.579 62.849 63.100 -1.383 0.000 0.796 305 P CB 0.544 31.460 31.700 -1.307 0.000 1.068 306 N N 1.422 119.892 118.700 -0.383 0.000 2.589 306 N HA 0.049 4.790 4.740 0.003 0.000 0.232 306 N C 0.946 176.361 175.510 -0.158 0.000 1.015 306 N CA -0.128 52.791 53.050 -0.219 0.000 0.931 306 N CB 1.161 39.557 38.487 -0.151 0.000 1.150 306 N HN 0.205 nan 8.380 nan 0.000 0.512 307 E N 1.395 121.519 120.200 -0.126 0.000 2.273 307 E HA -0.214 4.138 4.350 0.003 0.000 0.198 307 E C 0.120 176.698 176.600 -0.037 0.000 1.002 307 E CA 1.406 57.766 56.400 -0.067 0.000 0.828 307 E CB 0.421 30.098 29.700 -0.038 0.000 0.747 307 E HN 0.395 nan 8.360 nan 0.000 0.491 308 E N 0.354 120.528 120.200 -0.044 0.000 2.358 308 E HA 0.032 4.384 4.350 0.003 0.000 0.195 308 E C -0.020 176.566 176.600 -0.024 0.000 1.010 308 E CA 0.439 56.823 56.400 -0.027 0.000 0.856 308 E CB 0.213 29.896 29.700 -0.028 0.000 0.795 308 E HN 0.086 nan 8.360 nan 0.000 0.504 309 K N 0.507 120.887 120.400 -0.034 0.000 2.154 309 K HA 0.045 4.366 4.320 0.003 0.000 0.264 309 K C 0.380 176.970 176.600 -0.017 0.000 1.008 309 K CA -0.121 56.150 56.287 -0.027 0.000 0.937 309 K CB 0.913 33.397 32.500 -0.028 0.000 1.002 309 K HN -0.122 nan 8.250 nan 0.000 0.469 310 D N 0.625 121.005 120.400 -0.032 0.000 2.219 310 D HA -0.063 4.579 4.640 0.003 0.000 0.205 310 D C -0.375 175.897 176.300 -0.046 0.000 0.970 310 D CA 0.828 54.797 54.000 -0.051 0.000 0.851 310 D CB 0.360 41.097 40.800 -0.104 0.000 0.943 310 D HN 0.535 nan 8.370 nan 0.000 0.488 311 A N -1.082 121.729 122.820 -0.016 0.000 2.454 311 A HA 0.497 4.818 4.320 0.003 0.000 0.302 311 A C -1.103 176.619 177.584 0.230 0.000 1.079 311 A CA -0.807 51.256 52.037 0.043 0.000 0.731 311 A CB 0.392 19.313 19.000 -0.132 0.000 1.299 311 A HN 0.159 nan 8.150 nan 0.000 0.413 312 W N 1.048 122.439 121.300 0.152 0.000 2.388 312 W HA 0.023 4.685 4.660 0.003 0.000 0.349 312 W C 0.957 177.619 176.519 0.239 0.000 1.254 312 W CA 1.185 58.668 57.345 0.230 0.000 1.380 312 W CB 0.360 30.001 29.460 0.303 0.000 1.224 312 W HN 0.684 nan 8.180 nan 0.000 0.613 313 D N 1.771 122.369 120.400 0.330 0.000 2.382 313 D HA -0.074 4.567 4.640 0.003 0.000 0.259 313 D C 1.087 177.531 176.300 0.241 0.000 1.224 313 D CA 0.044 54.183 54.000 0.232 0.000 0.894 313 D CB 1.390 42.258 40.800 0.113 0.000 1.127 313 D HN 0.300 nan 8.370 nan 0.000 0.487 314 V N 5.524 125.429 119.914 -0.015 0.000 2.324 314 V HA -0.283 3.839 4.120 0.003 0.000 0.250 314 V C 2.264 178.233 176.094 -0.208 0.000 1.060 314 V CA 1.922 63.979 62.300 -0.405 0.000 1.042 314 V CB -0.204 31.086 31.823 -0.890 0.000 0.650 314 V HN 0.587 nan 8.190 nan 0.000 0.450 315 K N -0.887 119.449 120.400 -0.105 0.000 2.026 315 K HA -0.156 4.165 4.320 0.003 0.000 0.208 315 K C 2.165 178.791 176.600 0.042 0.000 1.048 315 K CA 2.048 58.295 56.287 -0.066 0.000 0.929 315 K CB -0.303 32.178 32.500 -0.032 0.000 0.713 315 K HN 0.445 nan 8.250 nan 0.000 0.439 316 M N 0.483 120.182 119.600 0.165 0.000 2.213 316 M HA -0.148 4.333 4.480 0.003 0.000 0.263 316 M C 2.182 178.696 176.300 0.356 0.000 1.062 316 M CA 0.968 56.456 55.300 0.314 0.000 1.105 316 M CB -0.211 32.655 32.600 0.443 0.000 1.385 316 M HN 0.118 nan 8.290 nan 0.000 0.417 317 L N 0.473 121.864 121.223 0.280 0.000 2.027 317 L HA -0.135 4.206 4.340 0.003 0.000 0.206 317 L C 2.127 178.918 176.870 -0.131 0.000 1.074 317 L CA 1.595 56.352 54.840 -0.138 0.000 0.745 317 L CB -0.745 41.225 42.059 -0.147 0.000 0.898 317 L HN 0.194 nan 8.230 nan 0.000 0.433 318 L N -0.215 120.953 121.223 -0.092 0.000 2.046 318 L HA -0.200 4.142 4.340 0.003 0.000 0.208 318 L C 2.385 179.313 176.870 0.098 0.000 1.077 318 L CA 1.812 56.614 54.840 -0.063 0.000 0.747 318 L CB -0.705 41.224 42.059 -0.217 0.000 0.896 318 L HN 0.400 nan 8.230 nan 0.000 0.432 319 E N -1.127 119.142 120.200 0.115 0.000 2.085 319 E HA -0.302 4.049 4.350 0.003 0.000 0.194 319 E C 2.155 178.845 176.600 0.150 0.000 0.994 319 E CA 1.369 57.875 56.400 0.178 0.000 0.801 319 E CB -0.106 29.690 29.700 0.161 0.000 0.743 319 E HN 0.480 nan 8.360 nan 0.000 0.453 320 Q N 0.132 119.999 119.800 0.113 0.000 2.079 320 Q HA -0.166 4.176 4.340 0.003 0.000 0.200 320 Q C 1.791 177.842 176.000 0.085 0.000 0.974 320 Q CA 1.270 57.129 55.803 0.093 0.000 0.840 320 Q CB -0.376 28.385 28.738 0.038 0.000 0.898 320 Q HN 0.289 nan 8.270 nan 0.000 0.430 321 F N 0.370 120.202 119.950 -0.197 0.000 2.065 321 F HA -0.225 4.303 4.527 0.003 0.000 0.298 321 F C 2.089 177.739 175.800 -0.251 0.000 1.112 321 F CA 2.019 59.739 58.000 -0.466 0.000 1.212 321 F CB -0.782 37.897 39.000 -0.535 0.000 0.975 321 F HN 0.038 nan 8.300 nan 0.000 0.476 322 S N 0.332 115.922 115.700 -0.184 0.000 2.370 322 S HA -0.232 4.239 4.470 0.003 0.000 0.226 322 S C 1.851 176.377 174.600 -0.123 0.000 1.033 322 S CA 1.495 59.577 58.200 -0.197 0.000 1.011 322 S CB -0.998 62.225 63.200 0.039 0.000 0.852 322 S HN 0.533 nan 8.310 nan 0.000 0.457 323 F N 2.742 122.613 119.950 -0.133 0.000 2.084 323 F HA -0.118 4.410 4.527 0.003 0.000 0.296 323 F C 1.925 177.667 175.800 -0.097 0.000 1.111 323 F CA 1.543 59.490 58.000 -0.087 0.000 1.224 323 F CB -0.356 38.618 39.000 -0.043 0.000 0.991 323 F HN 0.085 nan 8.300 nan 0.000 0.471 324 D N 0.162 120.657 120.400 0.159 0.000 2.178 324 D HA -0.132 4.509 4.640 0.003 0.000 0.202 324 D C 1.942 178.216 176.300 -0.044 0.000 0.974 324 D CA 1.171 55.223 54.000 0.087 0.000 0.841 324 D CB -0.174 40.677 40.800 0.085 0.000 0.953 324 D HN 0.336 nan 8.370 nan 0.000 0.478 325 I N 0.481 120.904 120.570 -0.244 0.000 3.883 325 I HA 0.116 4.288 4.170 0.003 0.000 0.326 325 I C 1.871 177.838 176.117 -0.250 0.000 1.283 325 I CA -0.147 60.973 61.300 -0.300 0.000 1.161 325 I CB -0.170 37.400 38.000 -0.717 0.000 1.012 325 I HN -0.182 nan 8.210 nan 0.000 0.421 326 A N 0.339 123.031 122.820 -0.212 0.000 1.881 326 A HA -0.355 3.967 4.320 0.003 0.000 0.219 326 A C 2.299 179.843 177.584 -0.066 0.000 1.215 326 A CA 2.445 54.422 52.037 -0.099 0.000 0.648 326 A CB -0.924 17.983 19.000 -0.155 0.000 0.832 326 A HN 0.575 nan 8.150 nan 0.000 0.455 327 E N -0.498 119.652 120.200 -0.083 0.000 2.065 327 E HA -0.281 4.071 4.350 0.003 0.000 0.201 327 E C 1.998 178.537 176.600 -0.103 0.000 1.016 327 E CA 1.809 58.169 56.400 -0.067 0.000 0.818 327 E CB -0.196 29.474 29.700 -0.050 0.000 0.749 327 E HN 0.784 nan 8.360 nan 0.000 0.453 328 E N -0.364 119.775 120.200 -0.101 0.000 2.107 328 E HA -0.124 4.228 4.350 0.003 0.000 0.191 328 E C 1.989 178.499 176.600 -0.151 0.000 0.982 328 E CA 0.658 56.999 56.400 -0.099 0.000 0.809 328 E CB -0.070 29.596 29.700 -0.057 0.000 0.756 328 E HN 0.359 nan 8.360 nan 0.000 0.459 329 A N 1.486 124.186 122.820 -0.200 0.000 1.972 329 A HA -0.175 4.147 4.320 0.003 0.000 0.219 329 A C 2.278 179.614 177.584 -0.413 0.000 1.169 329 A CA 1.649 53.544 52.037 -0.237 0.000 0.635 329 A CB -0.538 18.338 19.000 -0.206 0.000 0.810 329 A HN 0.313 nan 8.150 nan 0.000 0.446 330 S N -0.144 115.174 115.700 -0.636 0.000 2.474 330 S HA -0.097 4.375 4.470 0.003 0.000 0.235 330 S C 1.446 175.784 174.600 -0.437 0.000 0.997 330 S CA 1.317 58.935 58.200 -0.969 0.000 0.949 330 S CB -0.281 62.402 63.200 -0.861 0.000 0.766 330 S HN 0.655 nan 8.310 nan 0.000 0.517 331 K N 0.914 121.155 120.400 -0.265 0.000 2.393 331 K HA 0.245 4.566 4.320 0.003 0.000 0.193 331 K C 0.469 177.004 176.600 -0.107 0.000 1.026 331 K CA 0.332 56.531 56.287 -0.148 0.000 1.064 331 K CB 0.550 32.991 32.500 -0.099 0.000 0.833 331 K HN 0.512 nan 8.250 nan 0.000 0.521 332 V N -3.649 116.194 119.914 -0.119 0.000 3.126 332 V HA 0.227 4.348 4.120 0.003 0.000 0.314 332 V C 1.121 177.180 176.094 -0.058 0.000 1.138 332 V CA -1.279 60.980 62.300 -0.068 0.000 1.034 332 V CB 1.257 33.054 31.823 -0.043 0.000 1.075 332 V HN 0.130 nan 8.190 nan 0.000 0.442 333 c N 1.368 119.951 118.600 -0.029 0.000 2.446 333 c HA 0.347 4.918 4.570 0.003 0.000 0.277 333 c C 0.629 174.720 174.090 0.001 0.000 1.275 333 c CA 0.797 57.123 56.329 -0.005 0.000 1.727 333 c CB -1.350 41.142 42.510 -0.029 0.000 2.010 333 c HN 0.692 nan 8.230 nan 0.000 0.486 334 L N -0.007 121.223 121.223 0.010 0.000 2.465 334 L HA 0.638 4.980 4.340 0.003 0.000 0.257 334 L C -0.670 176.254 176.870 0.089 0.000 0.988 334 L CA -0.362 54.515 54.840 0.062 0.000 0.827 334 L CB 1.846 43.962 42.059 0.095 0.000 1.397 334 L HN 0.157 nan 8.230 nan 0.000 0.410 335 A N 0.610 123.513 122.820 0.137 0.000 2.343 335 A HA 0.747 5.069 4.320 0.003 0.000 0.316 335 A C -1.648 176.140 177.584 0.340 0.000 1.104 335 A CA -0.316 51.839 52.037 0.196 0.000 0.768 335 A CB 1.023 20.065 19.000 0.070 0.000 1.213 335 A HN 0.788 nan 8.150 nan 0.000 0.456 336 H N 1.113 120.296 119.070 0.188 0.000 2.679 336 H HA 0.614 5.172 4.556 0.003 0.000 0.360 336 H C -1.431 173.734 175.328 -0.273 0.000 1.105 336 H CA -0.506 55.513 56.048 -0.050 0.000 1.196 336 H CB 1.521 31.196 29.762 -0.144 0.000 1.636 336 H HN 0.649 nan 8.280 nan 0.000 0.531 337 L N 5.373 125.963 121.223 -1.055 0.000 2.296 337 L HA 0.472 4.814 4.340 0.003 0.000 0.286 337 L C -1.731 174.645 176.870 -0.823 0.000 1.023 337 L CA -0.153 54.070 54.840 -1.028 0.000 0.812 337 L CB 0.127 41.180 42.059 -1.677 0.000 1.223 337 L HN 0.518 nan 8.230 nan 0.000 0.421 338 F N 3.814 123.564 119.950 -0.334 0.000 2.411 338 F HA 0.659 5.187 4.527 0.002 0.000 0.352 338 F C 0.659 176.354 175.800 -0.175 0.000 1.123 338 F CA -0.195 57.610 58.000 -0.324 0.000 1.044 338 F CB 1.985 40.514 39.000 -0.785 0.000 1.135 338 F HN 0.567 nan 8.300 nan 0.000 0.461 339 T N 2.046 116.723 114.554 0.206 0.000 2.804 339 T HA 0.463 4.815 4.350 0.003 0.000 0.290 339 T C -2.059 172.883 174.700 0.403 0.000 1.099 339 T CA -0.471 61.796 62.100 0.279 0.000 1.011 339 T CB 1.120 70.033 68.868 0.074 0.000 1.291 339 T HN 0.423 nan 8.240 nan 0.000 0.523 340 Y N 2.500 122.851 120.300 0.085 0.000 2.628 340 Y HA 0.448 5.000 4.550 0.003 0.000 0.354 340 Y C -0.732 175.037 175.900 -0.218 0.000 1.061 340 Y CA -0.477 57.595 58.100 -0.047 0.000 1.251 340 Y CB 0.326 38.755 38.460 -0.051 0.000 1.098 340 Y HN 0.676 nan 8.280 nan 0.000 0.626 341 Q N 1.401 120.896 119.800 -0.508 0.000 2.377 341 Q HA 0.335 4.677 4.340 0.003 0.000 0.279 341 Q C -1.759 173.785 176.000 -0.760 0.000 1.049 341 Q CA -1.108 54.355 55.803 -0.566 0.000 0.825 341 Q CB 2.230 30.714 28.738 -0.423 0.000 1.401 341 Q HN 0.267 nan 8.270 nan 0.000 0.404 342 D N 2.388 122.459 120.400 -0.549 0.000 2.517 342 D HA 0.228 4.869 4.640 0.003 0.000 0.220 342 D C -0.854 175.249 176.300 -0.328 0.000 1.158 342 D CA -0.250 53.485 54.000 -0.442 0.000 0.992 342 D CB -0.152 40.462 40.800 -0.310 0.000 1.058 342 D HN 0.273 nan 8.370 nan 0.000 0.516 343 F N 1.604 121.476 119.950 -0.129 0.000 2.602 343 F HA -0.003 4.526 4.527 0.003 0.000 0.367 343 F C 1.550 177.271 175.800 -0.132 0.000 1.126 343 F CA -0.079 57.867 58.000 -0.089 0.000 1.321 343 F CB 0.219 39.176 39.000 -0.072 0.000 1.094 343 F HN 0.163 nan 8.300 nan 0.000 0.594 344 D N 2.841 123.307 120.400 0.110 0.000 2.400 344 D HA 0.045 4.687 4.640 0.003 0.000 0.238 344 D C 0.831 177.115 176.300 -0.027 0.000 1.157 344 D CA 0.409 54.411 54.000 0.004 0.000 0.889 344 D CB 0.325 41.134 40.800 0.016 0.000 1.199 344 D HN 0.563 nan 8.370 nan 0.000 0.436 345 M N 0.755 120.316 119.600 -0.065 0.000 2.461 345 M HA -0.271 4.211 4.480 0.003 0.000 0.203 345 M C 0.848 177.114 176.300 -0.056 0.000 0.428 345 M CA 0.854 56.134 55.300 -0.033 0.000 0.509 345 M CB -1.602 31.001 32.600 0.004 0.000 1.851 345 M HN 0.819 nan 8.290 nan 0.000 0.834 346 G N -1.233 107.433 108.800 -0.223 0.000 2.157 346 G HA2 -0.228 3.733 3.960 0.003 0.000 0.248 346 G HA3 -0.228 3.733 3.960 0.003 0.000 0.248 346 G C 0.006 174.865 174.900 -0.069 0.000 0.979 346 G CA 0.332 45.276 45.100 -0.261 0.000 0.650 346 G HN 0.516 nan 8.290 nan 0.000 0.529 347 T N 0.669 115.209 114.554 -0.022 0.000 2.884 347 T HA 0.500 4.851 4.350 0.003 0.000 0.298 347 T C 1.720 176.497 174.700 0.128 0.000 0.998 347 T CA 0.339 62.459 62.100 0.034 0.000 1.124 347 T CB 1.397 70.260 68.868 -0.007 0.000 0.931 347 T HN 0.220 nan 8.240 nan 0.000 0.531 348 L N 1.906 123.186 121.223 0.095 0.000 2.500 348 L HA 0.439 4.780 4.340 0.003 0.000 0.219 348 L C 1.335 178.307 176.870 0.169 0.000 1.057 348 L CA 0.085 55.012 54.840 0.145 0.000 0.854 348 L CB 0.219 42.329 42.059 0.085 0.000 1.078 348 L HN 0.787 nan 8.230 nan 0.000 0.480 349 G N -0.757 108.079 108.800 0.059 0.000 2.600 349 G HA2 0.583 4.545 3.960 0.003 0.000 0.293 349 G HA3 0.583 4.545 3.960 0.003 0.000 0.293 349 G C -2.369 172.496 174.900 -0.058 0.000 1.408 349 G CA -0.293 44.816 45.100 0.014 0.000 0.782 349 G HN -0.192 nan 8.290 nan 0.000 0.482 350 L N -0.875 120.298 121.223 -0.084 0.000 2.582 350 L HA 0.910 5.252 4.340 0.003 0.000 0.257 350 L C -0.766 176.033 176.870 -0.119 0.000 0.974 350 L CA 0.157 54.924 54.840 -0.122 0.000 0.851 350 L CB 2.038 43.931 42.059 -0.276 0.000 1.424 350 L HN 1.878 nan 8.230 nan 0.000 0.412 351 A N 1.528 124.250 122.820 -0.164 0.000 2.599 351 A HA 0.655 4.976 4.320 0.003 0.000 0.294 351 A C -2.160 175.278 177.584 -0.243 0.000 1.055 351 A CA -0.507 51.445 52.037 -0.142 0.000 0.683 351 A CB 0.669 19.759 19.000 0.149 0.000 1.278 351 A HN 0.478 nan 8.150 nan 0.000 0.412 352 Y N 0.457 120.754 120.300 -0.004 0.000 2.346 352 Y HA 0.406 4.957 4.550 0.003 0.000 0.330 352 Y C 0.769 176.665 175.900 -0.006 0.000 1.178 352 Y CA -0.058 58.021 58.100 -0.035 0.000 1.331 352 Y CB 1.085 39.534 38.460 -0.018 0.000 1.253 352 Y HN 0.404 nan 8.280 nan 0.000 0.529 353 V N 3.887 123.871 119.914 0.117 0.000 2.488 353 V HA 0.376 4.497 4.120 0.003 0.000 0.277 353 V C 0.807 176.949 176.094 0.080 0.000 1.046 353 V CA -0.576 61.776 62.300 0.087 0.000 0.986 353 V CB 0.634 32.467 31.823 0.016 0.000 0.989 353 V HN 0.969 nan 8.190 nan 0.000 0.475 354 G N 3.085 111.931 108.800 0.076 0.000 2.616 354 G HA2 0.529 4.491 3.960 0.003 0.000 0.268 354 G HA3 0.529 4.491 3.960 0.003 0.000 0.268 354 G C -0.263 174.624 174.900 -0.021 0.000 1.213 354 G CA -0.048 45.062 45.100 0.015 0.000 0.926 354 G HN 0.885 nan 8.290 nan 0.000 0.523 355 S N -0.721 114.940 115.700 -0.064 0.000 2.547 355 S HA 0.587 5.058 4.470 0.003 0.000 0.270 355 S C -2.168 172.361 174.600 -0.119 0.000 1.150 355 S CA -0.831 57.321 58.200 -0.081 0.000 0.850 355 S CB 2.330 65.490 63.200 -0.067 0.000 1.118 355 S HN 0.302 nan 8.310 nan 0.000 0.461 356 P HA 0.034 nan 4.420 nan 0.000 0.225 356 P C -0.077 177.142 177.300 -0.136 0.000 1.156 356 P CA 0.166 63.172 63.100 -0.157 0.000 0.787 356 P CB -0.029 31.569 31.700 -0.169 0.000 0.802 357 R N 0.312 120.743 120.500 -0.115 0.000 2.537 357 R HA 0.138 4.479 4.340 0.003 0.000 0.281 357 R C 1.692 177.920 176.300 -0.120 0.000 0.988 357 R CA 0.173 56.209 56.100 -0.107 0.000 1.077 357 R CB 0.137 30.381 30.300 -0.094 0.000 0.932 357 R HN 0.057 nan 8.270 nan 0.000 0.409 358 A N 4.086 126.839 122.820 -0.111 0.000 1.873 358 A HA -0.203 4.118 4.320 0.003 0.000 0.218 358 A C 1.183 178.684 177.584 -0.139 0.000 1.193 358 A CA 1.422 53.392 52.037 -0.112 0.000 0.629 358 A CB -0.194 18.752 19.000 -0.090 0.000 0.826 358 A HN 0.726 nan 8.150 nan 0.000 0.447 359 N N 0.603 119.211 118.700 -0.153 0.000 2.375 359 N HA 0.043 4.784 4.740 0.003 0.000 0.220 359 N C 0.140 175.417 175.510 -0.387 0.000 1.170 359 N CA 0.379 53.286 53.050 -0.237 0.000 0.833 359 N CB -0.060 38.332 38.487 -0.159 0.000 1.069 359 N HN 0.377 nan 8.380 nan 0.000 0.479 360 S N 0.943 116.474 115.700 -0.282 0.000 2.549 360 S HA -0.010 4.462 4.470 0.003 0.000 0.286 360 S C -0.184 174.223 174.600 -0.322 0.000 1.314 360 S CA -0.034 58.021 58.200 -0.241 0.000 1.062 360 S CB 0.248 63.362 63.200 -0.143 0.000 0.865 360 S HN 0.263 nan 8.310 nan 0.000 0.498 361 H N 3.165 122.190 119.070 -0.076 0.000 2.539 361 H HA 0.530 5.088 4.556 0.003 0.000 0.247 361 H C 0.535 175.753 175.328 -0.183 0.000 1.363 361 H CA 0.149 56.121 56.048 -0.126 0.000 1.371 361 H CB 0.365 30.022 29.762 -0.174 0.000 1.438 361 H HN 0.923 nan 8.280 nan 0.000 0.523 362 G N -0.199 108.583 108.800 -0.029 0.000 2.368 362 G HA2 0.407 4.369 3.960 0.003 0.000 0.303 362 G HA3 0.407 4.369 3.960 0.003 0.000 0.303 362 G C -0.037 174.881 174.900 0.029 0.000 1.590 362 G CA 0.213 45.291 45.100 -0.037 0.000 0.938 362 G HN 0.744 nan 8.290 nan 0.000 0.675 363 G N -1.250 107.609 108.800 0.099 0.000 2.645 363 G HA2 0.256 4.217 3.960 0.003 0.000 0.239 363 G HA3 0.256 4.217 3.960 0.003 0.000 0.239 363 G C 0.762 175.684 174.900 0.037 0.000 1.331 363 G CA 0.563 45.716 45.100 0.089 0.000 0.890 363 G HN 2.417 nan 8.290 nan 0.000 0.572 364 V N -2.516 117.381 119.914 -0.029 0.000 2.752 364 V HA 0.332 4.454 4.120 0.003 0.000 0.306 364 V C 1.298 177.378 176.094 -0.023 0.000 1.099 364 V CA 0.071 62.337 62.300 -0.058 0.000 1.240 364 V CB -0.655 31.065 31.823 -0.172 0.000 0.887 364 V HN 2.493 nan 8.190 nan 0.000 0.499 365 c N 4.692 123.303 118.600 0.017 0.000 0.326 365 c HA -0.054 4.518 4.570 0.003 0.000 0.051 365 c C -1.642 172.476 174.090 0.047 0.000 0.198 365 c CA -0.307 56.034 56.329 0.021 0.000 0.847 365 c CB -1.457 41.046 42.510 -0.013 0.000 3.166 365 c HN 1.144 nan 8.230 nan 0.000 1.095 366 P HA 0.252 nan 4.420 nan 0.000 0.268 366 P C -0.654 176.850 177.300 0.340 0.000 1.282 366 P CA 0.495 63.692 63.100 0.162 0.000 0.880 366 P CB 0.607 32.179 31.700 -0.215 0.000 0.971 367 K N 4.021 124.623 120.400 0.336 0.000 2.419 367 K HA 0.492 4.813 4.320 0.003 0.000 0.244 367 K C -0.077 176.629 176.600 0.177 0.000 1.045 367 K CA -0.765 55.653 56.287 0.218 0.000 1.004 367 K CB -0.051 32.500 32.500 0.085 0.000 1.376 367 K HN 0.432 nan 8.250 nan 0.000 0.460 368 A N 3.156 125.967 122.820 -0.014 0.000 2.624 368 A HA 0.012 4.333 4.320 0.003 0.000 0.231 368 A C -0.851 176.643 177.584 -0.151 0.000 1.034 368 A CA 0.696 52.452 52.037 -0.470 0.000 0.754 368 A CB -0.232 18.607 19.000 -0.269 0.000 0.953 368 A HN 0.713 nan 8.150 nan 0.000 0.509 369 Y N 2.430 122.461 120.300 -0.449 0.000 2.333 369 Y HA 0.417 4.968 4.550 0.003 0.000 0.324 369 Y C -0.576 175.172 175.900 -0.253 0.000 1.033 369 Y CA -1.043 56.821 58.100 -0.395 0.000 1.224 369 Y CB 0.538 38.695 38.460 -0.505 0.000 1.120 369 Y HN 0.730 nan 8.280 nan 0.000 0.457 370 Y N 3.917 123.889 120.300 -0.547 0.000 2.805 370 Y HA 0.217 4.769 4.550 0.003 0.000 0.337 370 Y C 0.139 175.809 175.900 -0.384 0.000 1.252 370 Y CA 0.943 58.806 58.100 -0.396 0.000 1.515 370 Y CB 0.778 39.044 38.460 -0.322 0.000 1.305 370 Y HN 0.561 nan 8.280 nan 0.000 0.600 371 S N 7.750 122.842 115.700 -1.014 0.000 2.653 371 S HA 0.451 4.923 4.470 0.003 0.000 0.272 371 S C -2.920 171.264 174.600 -0.693 0.000 1.221 371 S CA -1.711 56.120 58.200 -0.615 0.000 1.149 371 S CB 0.354 63.404 63.200 -0.250 0.000 1.029 371 S HN 0.443 nan 8.310 nan 0.000 0.481 372 P HA 0.281 nan 4.420 nan 0.000 0.269 372 P C 0.269 177.523 177.300 -0.077 0.000 1.263 372 P CA 0.318 63.314 63.100 -0.173 0.000 0.813 372 P CB 0.969 32.663 31.700 -0.009 0.000 0.868 373 V N 3.039 122.924 119.914 -0.048 0.000 0.603 373 V HA -0.094 4.027 4.120 0.003 0.000 0.328 373 V C 1.474 177.617 176.094 0.083 0.000 2.856 373 V CA 1.299 63.610 62.300 0.018 0.000 3.868 373 V CB -1.459 30.374 31.823 0.016 0.000 1.114 373 V HN 0.514 nan 8.190 nan 0.000 1.172 374 G N -0.634 108.216 108.800 0.083 0.000 3.228 374 G HA2 0.233 4.195 3.960 0.003 0.000 0.245 374 G HA3 0.233 4.195 3.960 0.003 0.000 0.245 374 G C 0.471 175.345 174.900 -0.044 0.000 1.051 374 G CA 0.584 45.753 45.100 0.116 0.000 0.809 374 G HN 0.465 nan 8.290 nan 0.000 0.531 375 K N -0.021 120.325 120.400 -0.089 0.000 3.071 375 K HA -0.240 4.082 4.320 0.003 0.000 0.262 375 K C -0.008 176.566 176.600 -0.042 0.000 0.977 375 K CA 1.377 57.647 56.287 -0.028 0.000 0.721 375 K CB -1.327 31.195 32.500 0.036 0.000 1.293 375 K HN 0.757 nan 8.250 nan 0.000 0.475 376 K N -1.578 118.707 120.400 -0.191 0.000 2.615 376 K HA 0.344 4.665 4.320 0.003 0.000 0.291 376 K C -1.251 175.216 176.600 -0.222 0.000 1.017 376 K CA -1.201 55.007 56.287 -0.132 0.000 0.882 376 K CB 0.918 33.323 32.500 -0.158 0.000 1.522 376 K HN -0.141 nan 8.250 nan 0.000 0.412 377 N N 0.804 119.430 118.700 -0.124 0.000 2.524 377 N HA 0.343 5.085 4.740 0.003 0.000 0.283 377 N C -0.590 174.738 175.510 -0.302 0.000 1.142 377 N CA -0.271 52.645 53.050 -0.223 0.000 0.984 377 N CB 0.641 38.986 38.487 -0.237 0.000 1.155 377 N HN 0.397 nan 8.380 nan 0.000 0.467 378 I N 1.875 122.219 120.570 -0.376 0.000 2.603 378 I HA 0.351 4.523 4.170 0.003 0.000 0.300 378 I C -0.732 175.139 176.117 -0.409 0.000 1.017 378 I CA -0.616 60.534 61.300 -0.250 0.000 1.098 378 I CB 1.020 38.964 38.000 -0.093 0.000 1.279 378 I HN 0.345 nan 8.210 nan 0.000 0.437 379 Y N 4.505 124.750 120.300 -0.092 0.000 2.376 379 Y HA 0.423 4.975 4.550 0.003 0.000 0.340 379 Y C 0.528 176.340 175.900 -0.148 0.000 0.965 379 Y CA -0.717 57.331 58.100 -0.086 0.000 1.078 379 Y CB 1.660 40.080 38.460 -0.066 0.000 1.193 379 Y HN 0.304 nan 8.280 nan 0.000 0.452 380 L N 3.640 124.794 121.223 -0.115 0.000 2.888 380 L HA 0.157 4.498 4.340 0.003 0.000 0.237 380 L C 0.393 177.236 176.870 -0.045 0.000 1.288 380 L CA -0.151 54.476 54.840 -0.355 0.000 1.110 380 L CB -0.482 41.039 42.059 -0.897 0.000 1.441 380 L HN 0.626 nan 8.230 nan 0.000 0.474 381 N N -0.015 118.734 118.700 0.081 0.000 3.052 381 N HA 0.032 4.774 4.740 0.003 0.000 0.302 381 N C -0.190 175.422 175.510 0.170 0.000 1.332 381 N CA -0.163 52.957 53.050 0.118 0.000 1.129 381 N CB 0.194 38.728 38.487 0.079 0.000 1.436 381 N HN 0.263 nan 8.380 nan 0.000 0.536 382 S N -1.997 113.871 115.700 0.280 0.000 2.667 382 S HA 0.964 5.435 4.470 0.003 0.000 0.292 382 S C -0.133 174.614 174.600 0.245 0.000 1.126 382 S CA -0.598 57.780 58.200 0.297 0.000 0.881 382 S CB 2.173 65.571 63.200 0.329 0.000 1.132 382 S HN 0.474 nan 8.310 nan 0.000 0.492 383 G N -0.386 108.483 108.800 0.115 0.000 2.576 383 G HA2 0.625 4.587 3.960 0.003 0.000 0.290 383 G HA3 0.625 4.587 3.960 0.003 0.000 0.290 383 G C -1.899 172.631 174.900 -0.617 0.000 1.442 383 G CA -0.457 44.598 45.100 -0.075 0.000 0.792 383 G HN 1.522 nan 8.290 nan 0.000 0.491 384 L N -2.552 118.284 121.223 -0.645 0.000 2.424 384 L HA 0.989 5.330 4.340 0.003 0.000 0.258 384 L C -0.552 176.049 176.870 -0.449 0.000 0.995 384 L CA -0.846 53.470 54.840 -0.873 0.000 0.821 384 L CB 1.857 43.572 42.059 -0.573 0.000 1.383 384 L HN 0.487 nan 8.230 nan 0.000 0.410 385 T N 0.754 115.082 114.554 -0.377 0.000 2.921 385 T HA 0.634 4.986 4.350 0.003 0.000 0.297 385 T C -0.977 173.790 174.700 0.112 0.000 1.013 385 T CA -0.510 61.589 62.100 -0.002 0.000 0.990 385 T CB 1.587 70.518 68.868 0.105 0.000 1.023 385 T HN 0.840 nan 8.240 nan 0.000 0.447 386 S N 1.209 117.039 115.700 0.216 0.000 2.472 386 S HA 0.522 4.993 4.470 0.003 0.000 0.303 386 S C 0.960 175.671 174.600 0.185 0.000 1.099 386 S CA -0.587 57.719 58.200 0.177 0.000 1.077 386 S CB 0.856 64.075 63.200 0.031 0.000 1.031 386 S HN 0.818 nan 8.310 nan 0.000 0.487 387 T N 1.076 115.772 114.554 0.237 0.000 3.186 387 T HA 0.353 4.705 4.350 0.003 0.000 0.257 387 T C 0.137 174.844 174.700 0.013 0.000 1.029 387 T CA -0.313 61.929 62.100 0.236 0.000 0.916 387 T CB -0.315 68.793 68.868 0.401 0.000 1.041 387 T HN 0.488 nan 8.240 nan 0.000 0.562 388 K N 1.193 121.397 120.400 -0.326 0.000 2.345 388 K HA 0.565 4.887 4.320 0.003 0.000 0.255 388 K C -1.738 174.660 176.600 -0.337 0.000 0.934 388 K CA -0.713 55.219 56.287 -0.592 0.000 0.801 388 K CB 1.119 32.785 32.500 -1.391 0.000 1.137 388 K HN 0.088 nan 8.250 nan 0.000 0.424 389 N N 2.656 121.242 118.700 -0.190 0.000 2.406 389 N HA 0.215 4.957 4.740 0.003 0.000 0.283 389 N C -1.714 173.796 175.510 0.001 0.000 1.074 389 N CA -0.234 52.734 53.050 -0.137 0.000 0.916 389 N CB 0.534 39.014 38.487 -0.011 0.000 1.639 389 N HN 0.659 nan 8.380 nan 0.000 0.485 390 Y N 1.697 121.954 120.300 -0.071 0.000 3.234 390 Y HA -0.208 4.343 4.550 0.003 0.000 0.207 390 Y C 1.406 177.273 175.900 -0.055 0.000 1.316 390 Y CA 1.212 59.283 58.100 -0.049 0.000 1.309 390 Y CB -1.475 36.970 38.460 -0.025 0.000 1.408 390 Y HN 0.937 nan 8.280 nan 0.000 0.544 391 G N 0.048 108.848 108.800 -0.000 0.000 2.179 391 G HA2 -0.316 3.646 3.960 0.003 0.000 0.257 391 G HA3 -0.316 3.646 3.960 0.003 0.000 0.257 391 G C 0.067 174.970 174.900 0.005 0.000 1.010 391 G CA 0.792 45.885 45.100 -0.012 0.000 0.736 391 G HN 0.873 nan 8.290 nan 0.000 0.513 392 K N -1.948 118.451 120.400 -0.001 0.000 2.579 392 K HA 0.636 4.957 4.320 0.003 0.000 0.284 392 K C -0.651 175.978 176.600 0.050 0.000 0.990 392 K CA -0.849 55.465 56.287 0.045 0.000 0.880 392 K CB 0.551 33.086 32.500 0.057 0.000 1.488 392 K HN 0.002 nan 8.250 nan 0.000 0.425 393 T N 2.365 117.000 114.554 0.135 0.000 2.851 393 T HA 0.248 4.600 4.350 0.003 0.000 0.298 393 T C 0.736 175.506 174.700 0.117 0.000 0.977 393 T CA -0.648 61.564 62.100 0.187 0.000 1.126 393 T CB -0.146 68.840 68.868 0.196 0.000 0.916 393 T HN 0.515 nan 8.240 nan 0.000 0.529 394 I N 1.148 121.789 120.570 0.118 0.000 2.945 394 I HA 0.404 4.576 4.170 0.003 0.000 0.292 394 I C 0.198 176.387 176.117 0.120 0.000 1.093 394 I CA -0.993 60.373 61.300 0.109 0.000 1.336 394 I CB 0.321 38.391 38.000 0.116 0.000 1.435 394 I HN 0.430 nan 8.210 nan 0.000 0.593 395 L N 2.921 124.203 121.223 0.099 0.000 2.467 395 L HA 0.078 4.420 4.340 0.003 0.000 0.270 395 L C 1.679 178.624 176.870 0.124 0.000 1.205 395 L CA -0.100 54.795 54.840 0.093 0.000 0.828 395 L CB 0.448 42.544 42.059 0.061 0.000 1.101 395 L HN 0.789 nan 8.230 nan 0.000 0.479 396 T N 0.358 114.986 114.554 0.124 0.000 2.720 396 T HA -0.189 4.163 4.350 0.003 0.000 0.268 396 T C 1.704 176.464 174.700 0.100 0.000 1.037 396 T CA 1.972 64.157 62.100 0.142 0.000 1.144 396 T CB -0.146 68.782 68.868 0.101 0.000 0.864 396 T HN 0.674 nan 8.240 nan 0.000 0.444 397 K N 1.375 121.814 120.400 0.065 0.000 2.211 397 K HA -0.035 4.287 4.320 0.003 0.000 0.203 397 K C 1.883 178.519 176.600 0.060 0.000 1.050 397 K CA 1.330 57.644 56.287 0.045 0.000 0.945 397 K CB -0.112 32.398 32.500 0.016 0.000 0.732 397 K HN 0.360 nan 8.250 nan 0.000 0.451 398 E N 1.024 121.271 120.200 0.077 0.000 2.072 398 E HA -0.085 4.266 4.350 0.003 0.000 0.190 398 E C 2.204 178.880 176.600 0.126 0.000 0.982 398 E CA 0.854 57.306 56.400 0.086 0.000 0.803 398 E CB -0.115 29.636 29.700 0.085 0.000 0.755 398 E HN 0.488 nan 8.360 nan 0.000 0.453 399 A N 1.944 124.866 122.820 0.169 0.000 1.908 399 A HA -0.245 4.077 4.320 0.003 0.000 0.218 399 A C 1.668 179.383 177.584 0.217 0.000 1.181 399 A CA 1.894 54.075 52.037 0.240 0.000 0.627 399 A CB -0.471 18.731 19.000 0.337 0.000 0.818 399 A HN 0.090 nan 8.150 nan 0.000 0.445 400 D N 0.124 120.618 120.400 0.156 0.000 2.123 400 D HA -0.140 4.502 4.640 0.003 0.000 0.196 400 D C 1.882 178.258 176.300 0.127 0.000 0.992 400 D CA 1.178 55.253 54.000 0.126 0.000 0.833 400 D CB -0.383 40.461 40.800 0.073 0.000 0.954 400 D HN 0.482 nan 8.370 nan 0.000 0.455 401 L N 0.116 121.402 121.223 0.105 0.000 2.141 401 L HA -0.114 4.228 4.340 0.003 0.000 0.209 401 L C 2.465 179.418 176.870 0.138 0.000 1.094 401 L CA 0.404 55.300 54.840 0.093 0.000 0.763 401 L CB -0.295 41.801 42.059 0.062 0.000 0.908 401 L HN -0.046 nan 8.230 nan 0.000 0.437 402 V N -0.512 119.492 119.914 0.151 0.000 2.261 402 V HA -0.276 3.845 4.120 0.003 0.000 0.246 402 V C 2.551 178.778 176.094 0.221 0.000 1.047 402 V CA 2.436 64.837 62.300 0.168 0.000 1.015 402 V CB -0.827 31.100 31.823 0.174 0.000 0.642 402 V HN 0.455 nan 8.190 nan 0.000 0.446 403 T N -0.499 114.181 114.554 0.210 0.000 2.788 403 T HA -0.185 4.166 4.350 0.003 0.000 0.268 403 T C 1.953 176.746 174.700 0.156 0.000 1.044 403 T CA 1.990 64.173 62.100 0.137 0.000 1.139 403 T CB -0.412 68.542 68.868 0.144 0.000 0.867 403 T HN 0.547 nan 8.240 nan 0.000 0.454 404 T N 0.620 115.299 114.554 0.210 0.000 2.720 404 T HA -0.159 4.193 4.350 0.003 0.000 0.268 404 T C 1.753 176.635 174.700 0.303 0.000 1.037 404 T CA 1.742 64.020 62.100 0.296 0.000 1.144 404 T CB -0.419 68.545 68.868 0.160 0.000 0.864 404 T HN 0.617 nan 8.240 nan 0.000 0.444 405 H N 1.075 120.221 119.070 0.128 0.000 2.321 405 H HA -0.056 4.501 4.556 0.003 0.000 0.300 405 H C 2.303 177.705 175.328 0.123 0.000 1.087 405 H CA 1.587 57.692 56.048 0.095 0.000 1.319 405 H CB 0.127 29.942 29.762 0.089 0.000 1.379 405 H HN 0.141 nan 8.280 nan 0.000 0.501 406 E N 0.265 120.690 120.200 0.376 0.000 2.072 406 E HA -0.113 4.239 4.350 0.003 0.000 0.191 406 E C 2.295 179.084 176.600 0.315 0.000 0.985 406 E CA 0.447 57.081 56.400 0.390 0.000 0.801 406 E CB -0.346 29.591 29.700 0.395 0.000 0.750 406 E HN 0.382 nan 8.360 nan 0.000 0.452 407 L N 0.678 122.055 121.223 0.255 0.000 2.201 407 L HA -0.028 4.313 4.340 0.003 0.000 0.212 407 L C 2.257 179.371 176.870 0.407 0.000 1.105 407 L CA 1.641 56.641 54.840 0.267 0.000 0.775 407 L CB -1.296 40.804 42.059 0.068 0.000 0.913 407 L HN 0.166 nan 8.230 nan 0.000 0.440 408 G N -1.753 107.277 108.800 0.384 0.000 2.418 408 G HA2 -0.273 3.688 3.960 0.003 0.000 0.217 408 G HA3 -0.273 3.688 3.960 0.003 0.000 0.217 408 G C 1.538 176.557 174.900 0.198 0.000 1.158 408 G CA 0.585 45.894 45.100 0.349 0.000 0.771 408 G HN 0.413 nan 8.290 nan 0.000 0.545 409 H N 0.677 119.840 119.070 0.155 0.000 2.321 409 H HA -0.039 4.518 4.556 0.003 0.000 0.300 409 H C 2.602 178.014 175.328 0.140 0.000 1.087 409 H CA 1.397 57.495 56.048 0.083 0.000 1.319 409 H CB -0.515 29.269 29.762 0.037 0.000 1.379 409 H HN 0.436 nan 8.280 nan 0.000 0.501 410 N N -0.047 118.862 118.700 0.349 0.000 2.149 410 N HA -0.155 4.587 4.740 0.003 0.000 0.188 410 N C 1.126 176.765 175.510 0.215 0.000 1.019 410 N CA 0.641 53.855 53.050 0.274 0.000 0.857 410 N CB -0.150 38.516 38.487 0.298 0.000 0.997 410 N HN 0.098 nan 8.380 nan 0.000 0.426 411 F N -0.327 119.672 119.950 0.081 0.000 2.802 411 F HA 0.155 4.684 4.527 0.002 0.000 0.300 411 F C 1.823 177.576 175.800 -0.078 0.000 1.168 411 F CA 0.577 58.576 58.000 -0.001 0.000 1.433 411 F CB 0.256 39.235 39.000 -0.035 0.000 1.115 411 F HN 0.099 nan 8.300 nan 0.000 0.582 412 G N -0.631 108.237 108.800 0.113 0.000 2.192 412 G HA2 -0.051 3.911 3.960 0.003 0.000 0.193 412 G HA3 -0.051 3.911 3.960 0.003 0.000 0.193 412 G C 0.292 175.222 174.900 0.050 0.000 0.999 412 G CA -0.296 44.827 45.100 0.037 0.000 0.659 412 G HN 0.547 nan 8.290 nan 0.000 0.503 413 A N 0.338 123.205 122.820 0.077 0.000 2.354 413 A HA 0.719 5.040 4.320 0.003 0.000 0.269 413 A C 0.512 178.156 177.584 0.099 0.000 1.109 413 A CA -0.025 52.053 52.037 0.068 0.000 0.800 413 A CB 0.677 19.720 19.000 0.073 0.000 1.045 413 A HN 0.250 nan 8.150 nan 0.000 0.489 414 E N 0.187 120.433 120.200 0.077 0.000 2.601 414 E HA 0.268 4.620 4.350 0.003 0.000 0.250 414 E C -0.593 176.053 176.600 0.076 0.000 1.099 414 E CA -0.443 55.993 56.400 0.061 0.000 0.968 414 E CB 0.307 30.034 29.700 0.045 0.000 1.290 414 E HN 0.793 nan 8.360 nan 0.000 0.505 415 H N 0.242 119.403 119.070 0.152 0.000 2.629 415 H HA 0.100 4.657 4.556 0.003 0.000 0.357 415 H C -0.413 174.963 175.328 0.079 0.000 1.121 415 H CA -0.529 55.585 56.048 0.110 0.000 1.406 415 H CB 0.691 30.511 29.762 0.096 0.000 1.456 415 H HN 0.110 nan 8.280 nan 0.000 0.579 416 D N 4.167 124.712 120.400 0.241 0.000 2.389 416 D HA 0.065 4.707 4.640 0.003 0.000 0.247 416 D C -1.974 174.423 176.300 0.162 0.000 1.128 416 D CA -1.054 53.075 54.000 0.216 0.000 0.884 416 D CB 1.070 42.067 40.800 0.329 0.000 1.194 416 D HN 0.396 nan 8.370 nan 0.000 0.441 417 P HA 0.296 nan 4.420 nan 0.000 0.283 417 P C -0.729 176.676 177.300 0.175 0.000 1.278 417 P CA -0.655 62.519 63.100 0.124 0.000 0.834 417 P CB 1.694 33.452 31.700 0.096 0.000 1.150 418 D N -0.888 119.605 120.400 0.156 0.000 2.277 418 D HA 0.549 5.190 4.640 0.003 0.000 0.250 418 D C 0.818 177.182 176.300 0.106 0.000 1.032 418 D CA 0.500 54.598 54.000 0.163 0.000 0.947 418 D CB 1.449 42.346 40.800 0.161 0.000 1.159 418 D HN 0.746 nan 8.370 nan 0.000 0.460 419 G N -0.411 108.443 108.800 0.089 0.000 2.362 419 G HA2 -0.181 3.781 3.960 0.003 0.000 0.517 419 G HA3 -0.181 3.781 3.960 0.003 0.000 0.517 419 G C 0.605 175.540 174.900 0.058 0.000 1.256 419 G CA -0.557 44.582 45.100 0.064 0.000 1.027 419 G HN 0.424 nan 8.290 nan 0.000 0.491 420 L N 0.791 122.042 121.223 0.046 0.000 2.351 420 L HA -0.057 4.285 4.340 0.003 0.000 0.220 420 L C 3.174 180.071 176.870 0.044 0.000 1.127 420 L CA 1.822 56.686 54.840 0.040 0.000 0.786 420 L CB -0.564 41.514 42.059 0.032 0.000 0.914 420 L HN 0.881 nan 8.230 nan 0.000 0.443 421 A N -0.906 121.946 122.820 0.053 0.000 2.225 421 A HA -0.162 4.160 4.320 0.003 0.000 0.215 421 A C 1.327 178.946 177.584 0.059 0.000 1.164 421 A CA 0.808 52.877 52.037 0.053 0.000 0.710 421 A CB -0.190 18.847 19.000 0.061 0.000 0.780 421 A HN 0.540 nan 8.150 nan 0.000 0.473 422 E N -3.199 117.043 120.200 0.071 0.000 3.496 422 E HA -0.227 4.124 4.350 0.003 0.000 0.300 422 E C 0.402 177.080 176.600 0.130 0.000 0.877 422 E CA 0.955 57.407 56.400 0.087 0.000 1.050 422 E CB -2.293 27.445 29.700 0.063 0.000 1.532 422 E HN 0.732 nan 8.360 nan 0.000 0.447 423 c N 0.148 118.829 118.600 0.135 0.000 2.754 423 c HA 0.500 5.071 4.570 0.003 0.000 0.276 423 c C 1.165 175.441 174.090 0.310 0.000 1.264 423 c CA 0.516 56.952 56.329 0.178 0.000 1.700 423 c CB -0.314 42.267 42.510 0.117 0.000 1.885 423 c HN 0.479 nan 8.230 nan 0.000 0.607 424 A N 1.022 123.984 122.820 0.235 0.000 3.409 424 A HA 0.543 4.864 4.320 0.003 0.000 0.282 424 A C -2.824 174.777 177.584 0.028 0.000 1.064 424 A CA -0.552 51.576 52.037 0.151 0.000 0.889 424 A CB -0.116 19.009 19.000 0.208 0.000 1.251 424 A HN 0.236 nan 8.150 nan 0.000 0.538 425 P HA 0.125 nan 4.420 nan 0.000 0.270 425 P C -0.014 177.206 177.300 -0.133 0.000 1.223 425 P CA -0.141 62.927 63.100 -0.053 0.000 0.785 425 P CB 0.594 32.251 31.700 -0.072 0.000 0.923 426 N N 0.920 119.551 118.700 -0.114 0.000 2.381 426 N HA -0.011 4.731 4.740 0.003 0.000 0.254 426 N C 1.218 176.606 175.510 -0.203 0.000 1.264 426 N CA -0.247 52.717 53.050 -0.144 0.000 0.942 426 N CB 0.280 38.709 38.487 -0.098 0.000 1.190 426 N HN 0.548 nan 8.380 nan 0.000 0.495 427 E N 0.497 120.548 120.200 -0.248 0.000 2.130 427 E HA -0.233 4.119 4.350 0.003 0.000 0.196 427 E C 0.060 176.527 176.600 -0.222 0.000 0.998 427 E CA 1.580 57.771 56.400 -0.349 0.000 0.806 427 E CB 0.060 29.554 29.700 -0.344 0.000 0.738 427 E HN 0.440 nan 8.360 nan 0.000 0.459 428 D N -0.199 120.116 120.400 -0.141 0.000 2.310 428 D HA -0.111 4.531 4.640 0.003 0.000 0.212 428 D C 1.013 177.265 176.300 -0.081 0.000 0.965 428 D CA 0.672 54.617 54.000 -0.091 0.000 0.879 428 D CB 0.184 40.946 40.800 -0.064 0.000 0.921 428 D HN 0.126 nan 8.370 nan 0.000 0.510 429 Q N -0.880 118.860 119.800 -0.099 0.000 2.188 429 Q HA 0.338 4.679 4.340 0.003 0.000 0.212 429 Q C 1.181 177.117 176.000 -0.108 0.000 0.846 429 Q CA 0.244 55.999 55.803 -0.079 0.000 0.989 429 Q CB 1.157 29.860 28.738 -0.059 0.000 1.114 429 Q HN 0.267 nan 8.270 nan 0.000 0.488 430 G N -0.451 108.267 108.800 -0.137 0.000 2.201 430 G HA2 -0.093 3.868 3.960 0.003 0.000 0.212 430 G HA3 -0.093 3.868 3.960 0.003 0.000 0.212 430 G C 0.551 175.315 174.900 -0.227 0.000 0.994 430 G CA -0.005 45.004 45.100 -0.152 0.000 0.644 430 G HN 0.851 nan 8.290 nan 0.000 0.508 431 G N -0.497 108.122 108.800 -0.301 0.000 2.698 431 G HA2 0.059 4.020 3.960 0.003 0.000 0.225 431 G HA3 0.059 4.020 3.960 0.003 0.000 0.225 431 G C -0.152 174.520 174.900 -0.379 0.000 1.345 431 G CA 0.226 45.107 45.100 -0.364 0.000 0.871 431 G HN 0.920 nan 8.290 nan 0.000 0.540 432 K N -0.628 119.569 120.400 -0.339 0.000 2.107 432 K HA 0.529 4.851 4.320 0.003 0.000 0.251 432 K C -0.172 176.257 176.600 -0.285 0.000 1.012 432 K CA -0.249 55.849 56.287 -0.315 0.000 0.920 432 K CB 0.558 32.797 32.500 -0.434 0.000 1.033 432 K HN 0.422 nan 8.250 nan 0.000 0.478 433 Y N -0.468 119.834 120.300 0.004 0.000 2.392 433 Y HA 0.012 4.564 4.550 0.003 0.000 0.323 433 Y C 1.439 177.358 175.900 0.031 0.000 1.291 433 Y CA -0.320 57.784 58.100 0.008 0.000 1.345 433 Y CB 0.781 39.260 38.460 0.032 0.000 1.320 433 Y HN 0.285 nan 8.280 nan 0.000 0.518 434 V N 1.423 121.394 119.914 0.095 0.000 2.568 434 V HA -0.250 3.872 4.120 0.003 0.000 0.253 434 V C 1.400 177.613 176.094 0.198 0.000 1.072 434 V CA 1.786 64.096 62.300 0.017 0.000 1.084 434 V CB -0.349 31.296 31.823 -0.297 0.000 0.676 434 V HN 0.690 nan 8.190 nan 0.000 0.469 435 M N -0.954 118.758 119.600 0.187 0.000 2.581 435 M HA 0.171 4.653 4.480 0.003 0.000 0.224 435 M C 0.268 176.796 176.300 0.379 0.000 1.171 435 M CA -0.522 54.902 55.300 0.207 0.000 0.993 435 M CB -1.221 31.443 32.600 0.107 0.000 1.685 435 M HN 0.377 nan 8.290 nan 0.000 0.479 436 Y N 3.784 124.226 120.300 0.235 0.000 2.497 436 Y HA 0.075 4.627 4.550 0.003 0.000 0.334 436 Y C -1.169 174.776 175.900 0.076 0.000 1.199 436 Y CA -1.155 57.032 58.100 0.145 0.000 1.425 436 Y CB 0.608 39.121 38.460 0.090 0.000 1.291 436 Y HN 0.103 nan 8.280 nan 0.000 0.562 437 P HA -0.119 nan 4.420 nan 0.000 0.220 437 P C -0.139 176.964 177.300 -0.328 0.000 1.148 437 P CA 1.462 64.148 63.100 -0.690 0.000 0.803 437 P CB 0.429 31.652 31.700 -0.794 0.000 0.782 438 I N 0.599 121.081 120.570 -0.146 0.000 2.331 438 I HA 0.273 4.444 4.170 0.003 0.000 0.292 438 I C 0.627 176.832 176.117 0.146 0.000 0.998 438 I CA -1.267 60.074 61.300 0.068 0.000 1.267 438 I CB 1.377 39.503 38.000 0.210 0.000 1.386 438 I HN -0.136 nan 8.210 nan 0.000 0.476 439 A N 7.105 129.952 122.820 0.045 0.000 2.553 439 A HA 0.233 4.554 4.320 0.003 0.000 0.258 439 A C 0.363 177.991 177.584 0.072 0.000 1.069 439 A CA -0.280 51.777 52.037 0.033 0.000 0.767 439 A CB -0.424 18.588 19.000 0.020 0.000 0.997 439 A HN 0.648 nan 8.150 nan 0.000 0.512 440 V N 2.288 122.249 119.914 0.078 0.000 2.811 440 V HA 0.305 4.426 4.120 0.003 0.000 0.302 440 V C 1.325 177.437 176.094 0.031 0.000 1.063 440 V CA 0.332 62.666 62.300 0.055 0.000 1.088 440 V CB 0.659 32.509 31.823 0.045 0.000 0.982 440 V HN 1.283 nan 8.190 nan 0.000 0.485 441 S N 1.595 117.304 115.700 0.015 0.000 2.406 441 S HA 0.173 4.645 4.470 0.003 0.000 0.228 441 S C 1.707 176.277 174.600 -0.050 0.000 1.020 441 S CA 1.084 59.270 58.200 -0.023 0.000 0.965 441 S CB -0.422 62.740 63.200 -0.064 0.000 0.798 441 S HN 2.674 nan 8.310 nan 0.000 0.488 442 G N 0.937 109.695 108.800 -0.070 0.000 2.176 442 G HA2 -0.200 3.762 3.960 0.003 0.000 0.232 442 G HA3 -0.200 3.762 3.960 0.003 0.000 0.232 442 G C 0.347 175.162 174.900 -0.142 0.000 0.986 442 G CA 0.361 45.416 45.100 -0.075 0.000 0.643 442 G HN 0.511 nan 8.290 nan 0.000 0.522 443 D N 0.359 120.591 120.400 -0.280 0.000 2.289 443 D HA 0.102 4.743 4.640 0.003 0.000 0.207 443 D C 0.922 176.947 176.300 -0.459 0.000 0.966 443 D CA 0.720 54.477 54.000 -0.405 0.000 0.868 443 D CB -0.008 40.432 40.800 -0.598 0.000 0.943 443 D HN 0.626 nan 8.370 nan 0.000 0.514 444 H N 0.329 119.355 119.070 -0.073 0.000 2.483 444 H HA 0.161 4.718 4.556 0.003 0.000 0.338 444 H C 1.121 176.386 175.328 -0.106 0.000 1.152 444 H CA -0.319 55.673 56.048 -0.094 0.000 1.264 444 H CB 1.719 31.408 29.762 -0.121 0.000 1.510 444 H HN -0.025 nan 8.280 nan 0.000 0.530 445 E N 1.622 121.835 120.200 0.022 0.000 2.065 445 E HA -0.246 4.105 4.350 0.003 0.000 0.201 445 E C 0.768 177.318 176.600 -0.082 0.000 1.016 445 E CA 1.596 57.975 56.400 -0.035 0.000 0.818 445 E CB 0.193 29.871 29.700 -0.037 0.000 0.749 445 E HN 0.474 nan 8.360 nan 0.000 0.453 446 N N 0.434 119.030 118.700 -0.174 0.000 2.494 446 N HA -0.059 4.682 4.740 0.003 0.000 0.182 446 N C 1.046 176.401 175.510 -0.257 0.000 1.076 446 N CA 0.594 53.434 53.050 -0.349 0.000 0.908 446 N CB -0.370 37.570 38.487 -0.912 0.000 0.967 446 N HN 0.316 nan 8.380 nan 0.000 0.449 447 N N 1.003 119.618 118.700 -0.141 0.000 2.137 447 N HA -0.127 4.614 4.740 0.003 0.000 0.190 447 N C 0.927 176.397 175.510 -0.067 0.000 1.017 447 N CA 0.976 53.979 53.050 -0.078 0.000 0.859 447 N CB 0.016 38.480 38.487 -0.037 0.000 1.002 447 N HN 0.297 nan 8.380 nan 0.000 0.428 448 K N -0.509 119.848 120.400 -0.071 0.000 2.444 448 K HA 0.136 4.458 4.320 0.003 0.000 0.193 448 K C 0.125 176.639 176.600 -0.143 0.000 1.024 448 K CA 0.229 56.463 56.287 -0.089 0.000 1.077 448 K CB 0.376 32.843 32.500 -0.054 0.000 0.833 448 K HN 0.123 nan 8.250 nan 0.000 0.517 449 M N 0.051 119.602 119.600 -0.082 0.000 2.613 449 M HA 0.332 4.813 4.480 0.003 0.000 0.301 449 M C -0.217 176.058 176.300 -0.042 0.000 1.205 449 M CA -0.805 54.476 55.300 -0.031 0.000 0.950 449 M CB 0.471 33.158 32.600 0.145 0.000 1.585 449 M HN -0.205 nan 8.290 nan 0.000 0.490 450 F N 0.314 120.283 119.950 0.031 0.000 2.404 450 F HA 0.319 4.848 4.527 0.003 0.000 0.339 450 F C 1.144 176.749 175.800 -0.325 0.000 1.105 450 F CA -0.272 57.700 58.000 -0.048 0.000 1.087 450 F CB 1.135 40.092 39.000 -0.072 0.000 1.143 450 F HN 0.589 nan 8.300 nan 0.000 0.491 451 S N 1.621 117.114 115.700 -0.345 0.000 2.617 451 S HA 0.076 4.547 4.470 0.003 0.000 0.259 451 S C 1.031 175.431 174.600 -0.333 0.000 1.301 451 S CA -0.534 57.120 58.200 -0.910 0.000 0.984 451 S CB 1.014 63.911 63.200 -0.504 0.000 0.954 451 S HN 0.672 nan 8.310 nan 0.000 0.572 452 Q N 0.179 119.801 119.800 -0.296 0.000 2.124 452 Q HA -0.064 4.278 4.340 0.003 0.000 0.202 452 Q C 2.058 178.044 176.000 -0.022 0.000 0.977 452 Q CA 2.119 57.857 55.803 -0.109 0.000 0.850 452 Q CB -1.263 27.429 28.738 -0.077 0.000 0.901 452 Q HN 0.797 nan 8.270 nan 0.000 0.429 453 c N -0.485 118.107 118.600 -0.014 0.000 2.429 453 c HA -0.049 4.523 4.570 0.003 0.000 0.277 453 c C 2.772 176.906 174.090 0.073 0.000 1.262 453 c CA 1.077 57.430 56.329 0.040 0.000 1.733 453 c CB -1.115 41.431 42.510 0.060 0.000 2.010 453 c HN 0.539 nan 8.230 nan 0.000 0.483 454 S N 0.412 116.173 115.700 0.101 0.000 2.371 454 S HA -0.134 4.337 4.470 0.003 0.000 0.224 454 S C 1.863 176.562 174.600 0.165 0.000 1.029 454 S CA 1.128 59.426 58.200 0.163 0.000 0.978 454 S CB -0.210 63.199 63.200 0.349 0.000 0.833 454 S HN 0.635 nan 8.310 nan 0.000 0.466 455 K N 1.222 121.737 120.400 0.192 0.000 2.032 455 K HA -0.193 4.128 4.320 0.003 0.000 0.209 455 K C 2.466 179.213 176.600 0.245 0.000 1.048 455 K CA 1.440 57.907 56.287 0.301 0.000 0.927 455 K CB -0.237 32.355 32.500 0.155 0.000 0.712 455 K HN 0.366 nan 8.250 nan 0.000 0.441 456 Q N 0.683 120.570 119.800 0.145 0.000 2.061 456 Q HA -0.184 4.158 4.340 0.003 0.000 0.204 456 Q C 2.026 178.090 176.000 0.106 0.000 0.984 456 Q CA 2.174 58.058 55.803 0.135 0.000 0.846 456 Q CB 0.043 28.828 28.738 0.079 0.000 0.902 456 Q HN 0.185 nan 8.270 nan 0.000 0.421 457 S N 0.516 116.255 115.700 0.065 0.000 2.356 457 S HA -0.122 4.349 4.470 0.003 0.000 0.223 457 S C 1.903 176.484 174.600 -0.032 0.000 1.032 457 S CA 1.313 59.522 58.200 0.015 0.000 1.005 457 S CB -0.243 62.972 63.200 0.024 0.000 0.867 457 S HN 0.380 nan 8.310 nan 0.000 0.449 458 I N 0.207 120.749 120.570 -0.047 0.000 2.252 458 I HA -0.170 4.002 4.170 0.003 0.000 0.245 458 I C 2.342 178.332 176.117 -0.211 0.000 1.102 458 I CA 1.232 62.408 61.300 -0.207 0.000 1.385 458 I CB -0.404 37.281 38.000 -0.525 0.000 1.064 458 I HN 0.266 nan 8.210 nan 0.000 0.414 459 Y N 2.518 122.716 120.300 -0.171 0.000 2.081 459 Y HA -0.310 4.242 4.550 0.002 0.000 0.280 459 Y C 2.476 178.229 175.900 -0.245 0.000 1.163 459 Y CA 1.634 59.644 58.100 -0.151 0.000 1.135 459 Y CB -0.367 38.070 38.460 -0.038 0.000 0.970 459 Y HN -0.041 nan 8.280 nan 0.000 0.498 460 K N -0.410 119.778 120.400 -0.353 0.000 2.063 460 K HA -0.130 4.191 4.320 0.003 0.000 0.208 460 K C 2.092 178.476 176.600 -0.360 0.000 1.048 460 K CA 1.816 57.843 56.287 -0.434 0.000 0.928 460 K CB -1.005 31.354 32.500 -0.235 0.000 0.713 460 K HN 0.399 nan 8.250 nan 0.000 0.442 461 T N 2.014 116.405 114.554 -0.272 0.000 2.737 461 T HA -0.036 4.316 4.350 0.003 0.000 0.265 461 T C 2.105 176.599 174.700 -0.344 0.000 1.038 461 T CA 1.064 63.007 62.100 -0.262 0.000 1.144 461 T CB -0.167 68.580 68.868 -0.201 0.000 0.866 461 T HN 0.121 nan 8.240 nan 0.000 0.434 462 I N 1.634 121.985 120.570 -0.365 0.000 2.179 462 I HA -0.209 3.962 4.170 0.003 0.000 0.242 462 I C 2.843 178.735 176.117 -0.376 0.000 1.088 462 I CA 1.676 62.719 61.300 -0.428 0.000 1.357 462 I CB -0.563 37.240 38.000 -0.328 0.000 1.051 462 I HN 0.482 nan 8.210 nan 0.000 0.409 463 E N 0.421 120.397 120.200 -0.372 0.000 2.204 463 E HA -0.236 4.116 4.350 0.003 0.000 0.195 463 E C 2.107 178.540 176.600 -0.279 0.000 0.990 463 E CA 1.625 57.825 56.400 -0.333 0.000 0.821 463 E CB -0.217 29.087 29.700 -0.660 0.000 0.750 463 E HN 0.355 nan 8.360 nan 0.000 0.477 464 S N -0.133 115.381 115.700 -0.310 0.000 2.421 464 S HA 0.038 4.510 4.470 0.003 0.000 0.224 464 S C 1.698 176.150 174.600 -0.247 0.000 1.035 464 S CA 0.321 58.372 58.200 -0.248 0.000 0.953 464 S CB 0.157 63.217 63.200 -0.232 0.000 0.810 464 S HN 0.095 nan 8.310 nan 0.000 0.497 465 K N 1.060 121.259 120.400 -0.336 0.000 2.354 465 K HA 0.404 4.725 4.320 0.003 0.000 0.194 465 K C 2.056 178.334 176.600 -0.536 0.000 1.045 465 K CA 0.726 56.790 56.287 -0.373 0.000 1.026 465 K CB -0.409 31.863 32.500 -0.380 0.000 0.866 465 K HN 0.357 nan 8.250 nan 0.000 0.530 466 A N 1.911 124.318 122.820 -0.688 0.000 1.873 466 A HA -0.222 4.099 4.320 0.003 0.000 0.218 466 A C 2.062 179.512 177.584 -0.223 0.000 1.193 466 A CA 1.484 53.076 52.037 -0.741 0.000 0.629 466 A CB -0.323 18.503 19.000 -0.290 0.000 0.826 466 A HN 0.191 nan 8.150 nan 0.000 0.447 467 Q N -0.809 118.917 119.800 -0.123 0.000 2.226 467 Q HA -0.168 4.174 4.340 0.003 0.000 0.204 467 Q C 1.892 177.870 176.000 -0.037 0.000 0.975 467 Q CA 1.655 57.436 55.803 -0.036 0.000 0.866 467 Q CB -0.303 28.417 28.738 -0.030 0.000 0.915 467 Q HN 0.833 nan 8.270 nan 0.000 0.440 468 E N 0.216 120.364 120.200 -0.086 0.000 2.006 468 E HA -0.131 4.221 4.350 0.003 0.000 0.192 468 E C 1.663 178.260 176.600 -0.005 0.000 0.993 468 E CA 1.876 58.241 56.400 -0.058 0.000 0.808 468 E CB -0.104 29.539 29.700 -0.095 0.000 0.764 468 E HN 0.443 nan 8.360 nan 0.000 0.449 469 c N -0.811 117.807 118.600 0.031 0.000 3.785 469 c HA 0.529 5.101 4.570 0.003 0.000 0.312 469 c C 0.071 174.331 174.090 0.283 0.000 1.566 469 c CA -1.091 55.311 56.329 0.121 0.000 1.837 469 c CB -1.083 41.484 42.510 0.095 0.000 2.826 469 c HN 0.037 nan 8.230 nan 0.000 0.667 470 F N 3.006 122.948 119.950 -0.013 0.000 2.410 470 F HA 0.577 5.106 4.527 0.003 0.000 0.334 470 F C 0.755 176.564 175.800 0.014 0.000 1.134 470 F CA 0.057 58.064 58.000 0.012 0.000 1.227 470 F CB 0.526 39.564 39.000 0.063 0.000 1.194 470 F HN 0.353 nan 8.300 nan 0.000 0.571 471 Q N 0.079 119.965 119.800 0.143 0.000 2.633 471 Q HA 0.347 4.689 4.340 0.003 0.000 0.292 471 Q C -0.899 175.124 176.000 0.038 0.000 1.089 471 Q CA -1.202 54.643 55.803 0.071 0.000 0.811 471 Q CB 2.330 31.085 28.738 0.027 0.000 1.472 471 Q HN 0.655 nan 8.270 nan 0.000 0.464 472 E N 0.755 120.965 120.200 0.018 0.000 2.366 472 E HA 0.252 4.604 4.350 0.003 0.000 0.266 472 E C -0.690 175.899 176.600 -0.018 0.000 1.051 472 E CA -0.516 55.882 56.400 -0.003 0.000 0.884 472 E CB 0.902 30.601 29.700 -0.002 0.000 1.006 472 E HN 0.263 nan 8.360 nan 0.000 0.417 473 R N 1.433 121.914 120.500 -0.031 0.000 2.590 473 R HA 0.097 4.438 4.340 0.003 0.000 0.274 473 R C 0.122 176.410 176.300 -0.021 0.000 1.061 473 R CA -0.022 56.059 56.100 -0.031 0.000 1.081 473 R CB 1.100 31.380 30.300 -0.034 0.000 0.984 473 R HN 0.573 nan 8.270 nan 0.000 0.448 474 S N 0.000 115.689 115.700 -0.018 0.000 2.498 474 S HA 0.000 4.472 4.470 0.003 0.000 0.327 474 S CA 0.000 58.193 58.200 -0.012 0.000 1.107 474 S CB 0.000 63.194 63.200 -0.010 0.000 0.593 474 S HN 0.000 nan 8.310 nan 0.000 0.517