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 3lgp_1_B DATA FIRST_RESID 220 DATA SEQUENCE PMKNTcKLLV VADHRFYRYM GRGEESTTTN YLIELIDRVD DIYRNTAWDN DATA SEQUENCE AGFKGYGIQI EQIRILKSPQ EVKPGEKHYN MAKSYPNEEK DAWDVKMLLE DATA SEQUENCE QFSFDIAEEA SKVcLAHLFT YQDFDMGTLG LAYGGSPRAN SHGGVcPKAY DATA SEQUENCE YSPVGKKNIY LNSGLTSTKN YGKTILTKEA DLVTTHELGH NFGAEHDPDG DATA SEQUENCE LAEcAPNEDQ GGKYVMYPIA VSGDHENNKM FSQcSKQSIY KTIESKAQEc DATA SEQUENCE FQER VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 220 P HA 0.000 nan 4.420 nan 0.000 0.216 220 P C 0.000 177.286 177.300 -0.024 0.000 1.155 220 P CA 0.000 63.134 63.100 0.056 0.000 0.800 220 P CB 0.000 31.740 31.700 0.067 0.000 0.726 221 M N 0.788 120.396 119.600 0.013 0.000 2.248 221 M HA 0.441 4.921 4.480 0.000 0.000 0.265 221 M C 1.709 178.019 176.300 0.017 0.000 1.079 221 M CA 2.286 57.586 55.300 -0.000 0.000 1.150 221 M CB -1.809 30.800 32.600 0.016 0.000 1.366 221 M HN 0.286 nan 8.290 nan 0.000 0.433 222 K N 3.168 123.613 120.400 0.075 0.000 2.083 222 K HA 0.360 4.680 4.320 0.000 0.000 0.246 222 K C 0.081 176.841 176.600 0.267 0.000 1.160 222 K CA 0.365 56.742 56.287 0.150 0.000 1.060 222 K CB -2.106 30.485 32.500 0.152 0.000 1.417 222 K HN 0.995 nan 8.250 nan 0.000 0.329 223 N N -1.129 117.658 118.700 0.146 0.000 2.197 223 N HA 0.030 4.770 4.740 0.000 0.000 0.228 223 N C -0.491 175.100 175.510 0.135 0.000 1.212 223 N CA -0.420 52.678 53.050 0.080 0.000 0.883 223 N CB 0.973 39.146 38.487 -0.523 0.000 1.107 223 N HN 0.204 nan 8.380 nan 0.000 0.519 224 T N 0.816 115.385 114.554 0.025 0.000 2.848 224 T HA 0.248 4.598 4.350 0.000 0.000 0.285 224 T C -1.064 173.351 174.700 -0.474 0.000 0.995 224 T CA -0.521 61.473 62.100 -0.177 0.000 0.970 224 T CB 1.881 70.699 68.868 -0.083 0.000 0.976 224 T HN 0.228 nan 8.240 nan 0.000 0.441 225 c N 6.062 124.252 118.600 -0.684 0.000 2.225 225 c HA 0.411 4.981 4.570 0.000 0.000 0.328 225 c C 0.289 174.227 174.090 -0.252 0.000 1.187 225 c CA -1.026 54.899 56.329 -0.674 0.000 1.665 225 c CB -1.307 40.754 42.510 -0.749 0.000 2.253 225 c HN 0.652 nan 8.230 nan 0.000 0.497 226 K N 5.948 126.255 120.400 -0.155 0.000 2.350 226 K HA 0.384 4.704 4.320 0.000 0.000 0.279 226 K C -0.406 176.171 176.600 -0.038 0.000 1.027 226 K CA 0.233 56.477 56.287 -0.072 0.000 0.969 226 K CB 0.755 33.229 32.500 -0.043 0.000 0.954 226 K HN 0.713 nan 8.250 nan 0.000 0.474 227 L N 2.834 124.053 121.223 -0.008 0.000 2.334 227 L HA 0.454 4.795 4.340 0.000 0.000 0.273 227 L C -0.256 176.647 176.870 0.055 0.000 1.013 227 L CA -1.358 53.504 54.840 0.035 0.000 0.816 227 L CB 1.155 43.250 42.059 0.060 0.000 1.278 227 L HN 0.329 nan 8.230 nan 0.000 0.431 228 L N 3.174 124.445 121.223 0.080 0.000 2.265 228 L HA 0.552 4.893 4.340 0.000 0.000 0.289 228 L C -0.754 176.217 176.870 0.168 0.000 1.033 228 L CA -0.068 54.831 54.840 0.098 0.000 0.814 228 L CB 1.451 43.554 42.059 0.074 0.000 1.203 228 L HN 0.305 nan 8.230 nan 0.000 0.423 229 V N 6.078 126.096 119.914 0.172 0.000 2.398 229 V HA 0.542 4.663 4.120 0.000 0.000 0.286 229 V C -0.402 175.820 176.094 0.213 0.000 1.026 229 V CA -0.553 61.893 62.300 0.243 0.000 0.868 229 V CB 1.858 33.812 31.823 0.220 0.000 0.982 229 V HN 0.558 nan 8.190 nan 0.000 0.443 230 V N 4.170 124.227 119.914 0.237 0.000 2.487 230 V HA 0.757 4.877 4.120 0.000 0.000 0.298 230 V C 0.219 176.404 176.094 0.151 0.000 1.028 230 V CA -0.633 61.790 62.300 0.204 0.000 0.860 230 V CB 1.760 33.761 31.823 0.296 0.000 0.991 230 V HN 0.944 nan 8.190 nan 0.000 0.427 231 A N 3.819 126.719 122.820 0.133 0.000 2.271 231 A HA 0.720 5.040 4.320 0.000 0.000 0.317 231 A C -0.126 177.585 177.584 0.212 0.000 1.245 231 A CA -0.624 51.479 52.037 0.110 0.000 0.857 231 A CB 0.470 19.562 19.000 0.154 0.000 1.175 231 A HN 0.904 nan 8.150 nan 0.000 0.512 232 D N 1.487 122.028 120.400 0.235 0.000 2.433 232 D HA -0.003 4.637 4.640 0.000 0.000 0.255 232 D C 1.373 177.809 176.300 0.228 0.000 1.226 232 D CA 0.079 54.215 54.000 0.226 0.000 1.015 232 D CB 0.039 40.955 40.800 0.193 0.000 1.091 232 D HN 0.710 nan 8.370 nan 0.000 0.527 233 H N 0.170 119.359 119.070 0.198 0.000 2.387 233 H HA -0.101 4.455 4.556 0.000 0.000 0.299 233 H C 1.456 176.956 175.328 0.287 0.000 1.099 233 H CA 1.256 57.434 56.048 0.216 0.000 1.315 233 H CB -0.108 29.740 29.762 0.144 0.000 1.380 233 H HN 0.365 nan 8.280 nan 0.000 0.513 234 R N -0.374 119.973 120.500 -0.255 0.000 2.075 234 R HA -0.075 4.265 4.340 0.000 0.000 0.232 234 R C 2.399 178.845 176.300 0.243 0.000 1.126 234 R CA 1.515 57.649 56.100 0.057 0.000 0.963 234 R CB -0.447 29.855 30.300 0.004 0.000 0.858 234 R HN 0.264 nan 8.270 nan 0.000 0.435 235 F N 0.375 120.394 119.950 0.114 0.000 2.113 235 F HA -0.226 4.302 4.527 0.000 0.000 0.297 235 F C 2.276 178.103 175.800 0.046 0.000 1.103 235 F CA 1.252 59.307 58.000 0.091 0.000 1.248 235 F CB -0.385 38.687 39.000 0.121 0.000 0.999 235 F HN -0.047 nan 8.300 nan 0.000 0.475 236 Y N 1.154 121.545 120.300 0.153 0.000 2.114 236 Y HA -0.293 4.257 4.550 0.000 0.000 0.282 236 Y C 2.759 178.591 175.900 -0.112 0.000 1.165 236 Y CA 2.430 60.558 58.100 0.047 0.000 1.148 236 Y CB -0.634 37.887 38.460 0.103 0.000 0.972 236 Y HN 0.054 nan 8.280 nan 0.000 0.504 237 R N -1.403 119.012 120.500 -0.141 0.000 2.057 237 R HA -0.154 4.186 4.340 0.000 0.000 0.229 237 R C 1.918 177.850 176.300 -0.613 0.000 1.136 237 R CA 1.896 57.739 56.100 -0.430 0.000 0.952 237 R CB -0.626 29.437 30.300 -0.394 0.000 0.848 237 R HN 0.433 nan 8.270 nan 0.000 0.430 238 Y N -0.916 119.128 120.300 -0.427 0.000 2.519 238 Y HA 0.070 4.620 4.550 0.000 0.000 0.287 238 Y C 1.965 177.396 175.900 -0.780 0.000 1.128 238 Y CA 0.380 58.075 58.100 -0.676 0.000 1.282 238 Y CB 0.401 38.207 38.460 -1.091 0.000 1.027 238 Y HN 0.071 nan 8.280 nan 0.000 0.551 239 M N -2.209 116.970 119.600 -0.702 0.000 2.740 239 M HA 0.309 4.789 4.480 0.000 0.000 0.253 239 M C 1.880 177.797 176.300 -0.638 0.000 1.341 239 M CA 0.823 55.607 55.300 -0.860 0.000 1.176 239 M CB -0.654 30.917 32.600 -1.716 0.000 1.310 239 M HN 0.178 nan 8.290 nan 0.000 0.531 240 G N 0.269 108.751 108.800 -0.530 0.000 3.284 240 G HA2 0.060 4.020 3.960 0.000 0.000 0.236 240 G HA3 0.060 4.020 3.960 0.000 0.000 0.236 240 G C 0.383 175.075 174.900 -0.345 0.000 1.158 240 G CA -0.224 44.682 45.100 -0.322 0.000 0.774 240 G HN 0.357 nan 8.290 nan 0.000 0.545 241 R N -0.652 119.619 120.500 -0.382 0.000 3.627 241 R HA -0.212 4.129 4.340 0.000 0.000 0.281 241 R C 1.419 177.467 176.300 -0.419 0.000 1.140 241 R CA 0.912 56.805 56.100 -0.346 0.000 0.761 241 R CB -2.444 27.721 30.300 -0.225 0.000 1.181 241 R HN 1.362 nan 8.270 nan 0.000 0.472 242 G N -0.322 108.068 108.800 -0.683 0.000 2.179 242 G HA2 -0.340 3.620 3.960 0.000 0.000 0.257 242 G HA3 -0.340 3.620 3.960 0.000 0.000 0.257 242 G C -0.143 174.280 174.900 -0.795 0.000 1.010 242 G CA 0.817 45.346 45.100 -0.952 0.000 0.736 242 G HN 0.540 nan 8.290 nan 0.000 0.513 243 E N -0.800 119.050 120.200 -0.583 0.000 2.187 243 E HA 0.429 4.779 4.350 0.000 0.000 0.268 243 E C 0.852 177.500 176.600 0.080 0.000 0.896 243 E CA -0.620 55.689 56.400 -0.153 0.000 0.766 243 E CB 1.768 31.409 29.700 -0.100 0.000 1.142 243 E HN 0.272 nan 8.360 nan 0.000 0.408 244 E N 1.649 122.000 120.200 0.253 0.000 2.051 244 E HA -0.198 4.152 4.350 0.000 0.000 0.192 244 E C 1.797 178.489 176.600 0.152 0.000 0.991 244 E CA 1.724 58.283 56.400 0.264 0.000 0.799 244 E CB 0.192 29.999 29.700 0.178 0.000 0.748 244 E HN 0.554 nan 8.360 nan 0.000 0.449 245 S N -0.245 115.512 115.700 0.095 0.000 2.348 245 S HA -0.171 4.299 4.470 0.000 0.000 0.221 245 S C 2.139 176.779 174.600 0.068 0.000 1.033 245 S CA 1.774 60.014 58.200 0.067 0.000 1.010 245 S CB -0.886 62.339 63.200 0.043 0.000 0.891 245 S HN 0.186 nan 8.310 nan 0.000 0.442 246 T N 2.208 116.791 114.554 0.048 0.000 2.674 246 T HA -0.088 4.262 4.350 0.000 0.000 0.265 246 T C 2.072 176.827 174.700 0.092 0.000 1.039 246 T CA 1.984 64.109 62.100 0.041 0.000 1.150 246 T CB -1.223 67.631 68.868 -0.022 0.000 0.864 246 T HN 0.591 nan 8.240 nan 0.000 0.427 247 T N 2.055 116.670 114.554 0.102 0.000 2.684 247 T HA -0.147 4.203 4.350 0.000 0.000 0.267 247 T C 2.301 177.136 174.700 0.226 0.000 1.036 247 T CA 1.837 64.057 62.100 0.200 0.000 1.148 247 T CB -0.869 68.183 68.868 0.306 0.000 0.863 247 T HN 0.422 nan 8.240 nan 0.000 0.436 248 T N 2.692 117.343 114.554 0.161 0.000 2.652 248 T HA -0.128 4.222 4.350 0.000 0.000 0.267 248 T C 2.064 176.824 174.700 0.100 0.000 1.039 248 T CA 1.204 63.372 62.100 0.113 0.000 1.153 248 T CB -0.468 68.453 68.868 0.089 0.000 0.863 248 T HN 0.315 nan 8.240 nan 0.000 0.428 249 N N 0.467 119.227 118.700 0.101 0.000 2.104 249 N HA -0.104 4.636 4.740 0.000 0.000 0.190 249 N C 1.594 177.159 175.510 0.092 0.000 1.024 249 N CA 1.121 54.217 53.050 0.076 0.000 0.853 249 N CB -0.633 37.890 38.487 0.061 0.000 1.008 249 N HN 0.463 nan 8.380 nan 0.000 0.424 250 Y N 1.741 122.055 120.300 0.024 0.000 2.128 250 Y HA -0.104 4.446 4.550 0.000 0.000 0.284 250 Y C 2.230 178.119 175.900 -0.018 0.000 1.154 250 Y CA 1.411 59.530 58.100 0.032 0.000 1.149 250 Y CB -0.485 38.027 38.460 0.087 0.000 0.976 250 Y HN -0.028 nan 8.280 nan 0.000 0.505 251 L N -0.589 120.760 121.223 0.210 0.000 2.056 251 L HA -0.225 4.115 4.340 0.000 0.000 0.207 251 L C 2.458 179.282 176.870 -0.077 0.000 1.078 251 L CA 1.399 56.201 54.840 -0.063 0.000 0.749 251 L CB -0.594 41.340 42.059 -0.208 0.000 0.901 251 L HN 0.256 nan 8.230 nan 0.000 0.433 252 I N -0.299 120.258 120.570 -0.021 0.000 2.179 252 I HA -0.269 3.901 4.170 0.000 0.000 0.242 252 I C 2.542 178.637 176.117 -0.037 0.000 1.088 252 I CA 1.388 62.676 61.300 -0.019 0.000 1.357 252 I CB -0.272 37.729 38.000 0.001 0.000 1.051 252 I HN 0.301 nan 8.210 nan 0.000 0.409 253 E N 0.633 120.799 120.200 -0.057 0.000 2.072 253 E HA -0.244 4.106 4.350 0.000 0.000 0.191 253 E C 2.241 178.782 176.600 -0.098 0.000 0.985 253 E CA 1.144 57.495 56.400 -0.081 0.000 0.801 253 E CB -0.147 29.488 29.700 -0.108 0.000 0.750 253 E HN 0.447 nan 8.360 nan 0.000 0.452 254 L N 1.163 122.300 121.223 -0.143 0.000 1.994 254 L HA -0.198 4.142 4.340 0.000 0.000 0.208 254 L C 2.263 179.119 176.870 -0.023 0.000 1.071 254 L CA 1.166 55.945 54.840 -0.103 0.000 0.745 254 L CB -0.159 41.838 42.059 -0.103 0.000 0.892 254 L HN 0.086 nan 8.230 nan 0.000 0.431 255 I N 0.322 120.878 120.570 -0.025 0.000 2.208 255 I HA -0.328 3.842 4.170 0.000 0.000 0.245 255 I C 2.271 178.391 176.117 0.004 0.000 1.097 255 I CA 1.999 63.301 61.300 0.004 0.000 1.363 255 I CB -1.501 36.502 38.000 0.005 0.000 1.051 255 I HN 0.481 nan 8.210 nan 0.000 0.413 256 D N 0.761 121.157 120.400 -0.006 0.000 2.123 256 D HA -0.197 4.443 4.640 0.000 0.000 0.196 256 D C 2.386 178.695 176.300 0.016 0.000 0.992 256 D CA 1.405 55.406 54.000 0.002 0.000 0.833 256 D CB 0.087 40.882 40.800 -0.008 0.000 0.954 256 D HN 0.185 nan 8.370 nan 0.000 0.455 257 R N -0.343 120.163 120.500 0.009 0.000 2.075 257 R HA -0.051 4.289 4.340 0.000 0.000 0.232 257 R C 2.440 178.778 176.300 0.062 0.000 1.126 257 R CA 1.041 57.154 56.100 0.022 0.000 0.963 257 R CB -0.320 29.980 30.300 -0.000 0.000 0.858 257 R HN 0.166 nan 8.270 nan 0.000 0.435 258 V N 1.454 121.416 119.914 0.080 0.000 2.343 258 V HA -0.258 3.862 4.120 0.000 0.000 0.247 258 V C 1.912 178.143 176.094 0.228 0.000 1.051 258 V CA 2.162 64.555 62.300 0.156 0.000 1.036 258 V CB -0.545 31.359 31.823 0.135 0.000 0.654 258 V HN 0.326 nan 8.190 nan 0.000 0.451 259 D N 0.229 120.700 120.400 0.119 0.000 2.123 259 D HA -0.225 4.415 4.640 0.000 0.000 0.196 259 D C 1.761 178.160 176.300 0.165 0.000 0.992 259 D CA 1.581 55.653 54.000 0.120 0.000 0.833 259 D CB -0.182 40.644 40.800 0.043 0.000 0.954 259 D HN 0.412 nan 8.370 nan 0.000 0.455 260 D N -0.095 120.371 120.400 0.109 0.000 2.133 260 D HA -0.159 4.481 4.640 0.000 0.000 0.195 260 D C 2.149 178.507 176.300 0.098 0.000 0.997 260 D CA 0.629 54.679 54.000 0.083 0.000 0.840 260 D CB -0.198 40.630 40.800 0.047 0.000 0.947 260 D HN 0.308 nan 8.370 nan 0.000 0.452 261 I N 0.234 120.879 120.570 0.125 0.000 2.127 261 I HA -0.276 3.894 4.170 0.000 0.000 0.241 261 I C 2.302 178.475 176.117 0.093 0.000 1.075 261 I CA 1.174 62.524 61.300 0.083 0.000 1.334 261 I CB -1.315 36.722 38.000 0.062 0.000 1.040 261 I HN 0.061 nan 8.210 nan 0.000 0.405 262 Y N 1.409 121.797 120.300 0.147 0.000 2.097 262 Y HA -0.216 4.334 4.550 0.000 0.000 0.282 262 Y C 2.823 178.819 175.900 0.160 0.000 1.152 262 Y CA 1.529 59.755 58.100 0.210 0.000 1.136 262 Y CB -0.526 38.028 38.460 0.156 0.000 0.975 262 Y HN 0.100 nan 8.280 nan 0.000 0.498 263 R N 0.128 120.783 120.500 0.258 0.000 2.091 263 R HA -0.148 4.193 4.340 0.000 0.000 0.238 263 R C 1.441 177.772 176.300 0.052 0.000 1.136 263 R CA 1.312 57.502 56.100 0.151 0.000 0.959 263 R CB -1.031 29.326 30.300 0.094 0.000 0.856 263 R HN 0.433 nan 8.270 nan 0.000 0.437 264 N N 0.476 119.182 118.700 0.010 0.000 2.515 264 N HA -0.038 4.702 4.740 0.000 0.000 0.185 264 N C -0.108 175.316 175.510 -0.144 0.000 1.109 264 N CA 0.453 53.476 53.050 -0.046 0.000 0.903 264 N CB 0.104 38.574 38.487 -0.029 0.000 0.969 264 N HN 0.106 nan 8.380 nan 0.000 0.450 265 T N 1.127 115.516 114.554 -0.275 0.000 2.761 265 T HA 0.358 4.708 4.350 0.000 0.000 0.296 265 T C 0.281 174.548 174.700 -0.722 0.000 0.934 265 T CA -0.471 61.261 62.100 -0.614 0.000 1.091 265 T CB 1.222 69.437 68.868 -1.089 0.000 0.896 265 T HN 0.074 nan 8.240 nan 0.000 0.515 266 A N 3.562 126.115 122.820 -0.445 0.000 2.506 266 A HA 0.333 4.653 4.320 0.000 0.000 0.320 266 A C 0.757 178.221 177.584 -0.199 0.000 1.424 266 A CA -0.827 51.077 52.037 -0.221 0.000 1.044 266 A CB -0.329 18.626 19.000 -0.076 0.000 1.140 266 A HN 1.110 nan 8.150 nan 0.000 0.538 267 W N 1.124 122.561 121.300 0.229 0.000 2.387 267 W HA -0.152 4.508 4.660 0.000 0.000 0.272 267 W C 1.126 177.637 176.519 -0.012 0.000 1.224 267 W CA 1.210 58.679 57.345 0.207 0.000 1.210 267 W CB 0.126 29.864 29.460 0.463 0.000 1.125 267 W HN 0.826 nan 8.180 nan 0.000 0.572 268 D N -1.725 118.719 120.400 0.073 0.000 2.440 268 D HA -0.022 4.618 4.640 0.000 0.000 0.216 268 D C 0.448 176.684 176.300 -0.107 0.000 1.150 268 D CA 0.067 53.921 54.000 -0.244 0.000 0.832 268 D CB -1.068 39.487 40.800 -0.408 0.000 0.992 268 D HN 0.057 nan 8.370 nan 0.000 0.502 269 N N -0.574 118.098 118.700 -0.046 0.000 2.778 269 N HA -0.219 4.521 4.740 0.000 0.000 0.249 269 N C 0.466 175.965 175.510 -0.017 0.000 1.069 269 N CA 1.134 54.159 53.050 -0.043 0.000 0.831 269 N CB -1.133 37.323 38.487 -0.052 0.000 1.142 269 N HN 0.541 nan 8.380 nan 0.000 0.573 270 A N 0.022 122.851 122.820 0.015 0.000 2.611 270 A HA 0.729 5.049 4.320 0.000 0.000 0.208 270 A C 1.496 179.122 177.584 0.070 0.000 1.958 270 A CA 0.772 52.831 52.037 0.037 0.000 1.718 270 A CB -0.431 18.593 19.000 0.041 0.000 1.357 270 A HN 0.207 nan 8.150 nan 0.000 0.428 271 G N -1.366 107.508 108.800 0.124 0.000 3.324 271 G HA2 0.346 4.306 3.960 0.000 0.000 0.251 271 G HA3 0.346 4.306 3.960 0.000 0.000 0.251 271 G C -0.255 174.784 174.900 0.231 0.000 1.072 271 G CA -0.055 45.128 45.100 0.139 0.000 0.787 271 G HN 0.265 nan 8.290 nan 0.000 0.537 272 F N 3.439 123.492 119.950 0.170 0.000 2.679 272 F HA 0.385 4.912 4.527 0.000 0.000 0.351 272 F C 0.953 176.986 175.800 0.388 0.000 1.279 272 F CA -0.642 57.556 58.000 0.330 0.000 1.227 272 F CB -0.198 39.057 39.000 0.425 0.000 1.623 272 F HN 0.116 nan 8.300 nan 0.000 0.666 273 K N 0.963 121.456 120.400 0.156 0.000 2.283 273 K HA 0.825 5.145 4.320 0.000 0.000 0.257 273 K C 0.505 177.134 176.600 0.048 0.000 1.066 273 K CA -0.691 55.674 56.287 0.130 0.000 0.891 273 K CB 1.253 33.763 32.500 0.016 0.000 1.438 273 K HN 0.251 nan 8.250 nan 0.000 0.464 274 G N -0.688 108.139 108.800 0.045 0.000 2.157 274 G HA2 -0.239 3.721 3.960 0.000 0.000 0.248 274 G HA3 -0.239 3.721 3.960 0.000 0.000 0.248 274 G C -0.864 173.961 174.900 -0.126 0.000 0.979 274 G CA 0.234 45.293 45.100 -0.068 0.000 0.650 274 G HN 0.436 nan 8.290 nan 0.000 0.529 275 Y N 0.543 120.985 120.300 0.236 0.000 2.304 275 Y HA 0.556 5.106 4.550 0.000 0.000 0.328 275 Y C 1.154 177.281 175.900 0.379 0.000 1.123 275 Y CA 0.872 59.184 58.100 0.352 0.000 1.218 275 Y CB 1.795 40.567 38.460 0.519 0.000 1.207 275 Y HN 0.455 nan 8.280 nan 0.000 0.495 276 G N 1.902 110.919 108.800 0.361 0.000 2.588 276 G HA2 0.536 4.497 3.960 0.000 0.000 0.281 276 G HA3 0.536 4.497 3.960 0.000 0.000 0.281 276 G C -1.488 173.422 174.900 0.015 0.000 1.223 276 G CA -0.605 44.615 45.100 0.200 0.000 0.871 276 G HN 0.691 nan 8.290 nan 0.000 0.492 277 I N -2.829 117.699 120.570 -0.069 0.000 3.145 277 I HA 0.910 5.081 4.170 0.000 0.000 0.313 277 I C -1.116 174.963 176.117 -0.064 0.000 1.122 277 I CA -1.044 60.193 61.300 -0.105 0.000 0.987 277 I CB 2.553 40.449 38.000 -0.172 0.000 1.236 277 I HN 0.641 nan 8.210 nan 0.000 0.453 278 Q N 2.355 122.122 119.800 -0.056 0.000 2.378 278 Q HA 0.484 4.824 4.340 0.000 0.000 0.262 278 Q C -1.840 174.150 176.000 -0.017 0.000 0.978 278 Q CA -0.634 55.151 55.803 -0.031 0.000 0.918 278 Q CB 2.829 31.547 28.738 -0.032 0.000 1.415 278 Q HN 0.752 nan 8.270 nan 0.000 0.409 279 I N 3.214 123.783 120.570 -0.001 0.000 2.533 279 I HA -0.022 4.149 4.170 0.000 0.000 0.284 279 I C 1.172 177.296 176.117 0.011 0.000 1.109 279 I CA 0.582 61.892 61.300 0.016 0.000 1.412 279 I CB 0.789 38.802 38.000 0.022 0.000 1.396 279 I HN 0.807 nan 8.210 nan 0.000 0.543 280 E N 4.843 125.052 120.200 0.015 0.000 2.162 280 E HA 0.066 4.416 4.350 0.000 0.000 0.193 280 E C 0.393 177.004 176.600 0.018 0.000 0.953 280 E CA 0.366 56.772 56.400 0.009 0.000 0.849 280 E CB 0.699 30.400 29.700 0.002 0.000 0.810 280 E HN 0.666 nan 8.360 nan 0.000 0.470 281 Q N 0.515 120.333 119.800 0.031 0.000 2.309 281 Q HA 0.393 4.733 4.340 0.000 0.000 0.273 281 Q C -1.687 174.347 176.000 0.057 0.000 1.040 281 Q CA -0.490 55.336 55.803 0.038 0.000 0.834 281 Q CB 1.868 30.627 28.738 0.034 0.000 1.345 281 Q HN 0.102 nan 8.270 nan 0.000 0.414 282 I N 2.578 123.182 120.570 0.057 0.000 2.412 282 I HA 0.502 4.672 4.170 0.000 0.000 0.296 282 I C -0.418 175.744 176.117 0.075 0.000 0.987 282 I CA -0.639 60.702 61.300 0.070 0.000 1.180 282 I CB 1.831 39.865 38.000 0.057 0.000 1.340 282 I HN 0.426 nan 8.210 nan 0.000 0.455 283 R N 6.476 127.035 120.500 0.098 0.000 2.409 283 R HA 0.653 4.993 4.340 0.000 0.000 0.313 283 R C -1.661 174.701 176.300 0.103 0.000 0.953 283 R CA -0.342 55.818 56.100 0.100 0.000 0.849 283 R CB 0.964 31.343 30.300 0.131 0.000 1.171 283 R HN 0.560 nan 8.270 nan 0.000 0.458 284 I N 5.819 126.425 120.570 0.061 0.000 2.354 284 I HA 0.289 4.459 4.170 0.000 0.000 0.292 284 I C -0.551 175.532 176.117 -0.055 0.000 0.989 284 I CA -0.583 60.733 61.300 0.026 0.000 1.188 284 I CB 1.718 39.730 38.000 0.021 0.000 1.342 284 I HN 0.443 nan 8.210 nan 0.000 0.457 285 L N 7.317 128.515 121.223 -0.043 0.000 2.287 285 L HA 0.404 4.744 4.340 0.000 0.000 0.280 285 L C 1.137 177.874 176.870 -0.222 0.000 1.055 285 L CA -0.513 54.288 54.840 -0.065 0.000 0.863 285 L CB 0.560 42.654 42.059 0.060 0.000 1.245 285 L HN 0.616 nan 8.230 nan 0.000 0.432 286 K N 1.732 121.879 120.400 -0.420 0.000 2.097 286 K HA -0.030 4.290 4.320 0.000 0.000 0.206 286 K C 1.027 177.549 176.600 -0.131 0.000 1.049 286 K CA 1.299 57.197 56.287 -0.650 0.000 0.933 286 K CB 0.065 32.290 32.500 -0.457 0.000 0.717 286 K HN 0.761 nan 8.250 nan 0.000 0.442 287 S N 1.324 116.989 115.700 -0.059 0.000 2.599 287 S HA 0.505 4.975 4.470 0.000 0.000 0.294 287 S C -2.734 171.818 174.600 -0.080 0.000 1.094 287 S CA -1.985 56.199 58.200 -0.027 0.000 0.931 287 S CB 1.170 64.342 63.200 -0.046 0.000 1.093 287 S HN -0.253 nan 8.310 nan 0.000 0.488 288 P HA 0.319 nan 4.420 nan 0.000 0.271 288 P C -0.917 176.269 177.300 -0.190 0.000 1.233 288 P CA -0.261 62.592 63.100 -0.412 0.000 0.789 288 P CB 0.354 31.650 31.700 -0.673 0.000 0.951 289 Q N 0.850 120.558 119.800 -0.153 0.000 2.279 289 Q HA 0.397 4.738 4.340 0.000 0.000 0.256 289 Q C -0.226 175.692 176.000 -0.137 0.000 0.937 289 Q CA -0.110 55.562 55.803 -0.219 0.000 0.933 289 Q CB -0.253 28.178 28.738 -0.511 0.000 1.189 289 Q HN 0.470 nan 8.270 nan 0.000 0.417 290 E N 2.626 122.755 120.200 -0.119 0.000 2.299 290 E HA 0.476 4.826 4.350 0.000 0.000 0.272 290 E C -0.568 176.006 176.600 -0.043 0.000 1.043 290 E CA 0.100 56.461 56.400 -0.064 0.000 0.895 290 E CB 0.395 30.063 29.700 -0.053 0.000 1.011 290 E HN 0.729 nan 8.360 nan 0.000 0.432 291 V N -1.706 118.206 119.914 -0.004 0.000 2.555 291 V HA 0.945 5.065 4.120 0.000 0.000 0.302 291 V C 0.317 176.424 176.094 0.022 0.000 1.038 291 V CA -0.926 61.388 62.300 0.025 0.000 0.887 291 V CB 0.764 32.626 31.823 0.066 0.000 0.991 291 V HN 0.970 nan 8.190 nan 0.000 0.434 292 K N 3.945 124.360 120.400 0.025 0.000 2.350 292 K HA 0.571 4.891 4.320 0.000 0.000 0.279 292 K C -2.459 174.153 176.600 0.020 0.000 1.027 292 K CA -1.429 54.870 56.287 0.020 0.000 0.969 292 K CB -0.605 31.908 32.500 0.022 0.000 0.954 292 K HN 0.821 nan 8.250 nan 0.000 0.474 293 P HA 0.078 nan 4.420 nan 0.000 0.261 293 P C 1.166 178.474 177.300 0.013 0.000 1.173 293 P CA 1.828 64.939 63.100 0.017 0.000 0.760 293 P CB 0.729 32.438 31.700 0.015 0.000 0.783 294 G N 2.057 110.864 108.800 0.012 0.000 2.729 294 G HA2 -0.258 3.702 3.960 0.000 0.000 0.216 294 G HA3 -0.258 3.702 3.960 0.000 0.000 0.216 294 G C 0.299 175.179 174.900 -0.034 0.000 1.252 294 G CA -0.027 45.071 45.100 -0.002 0.000 0.751 294 G HN 0.676 nan 8.290 nan 0.000 0.527 295 E N 2.344 122.535 120.200 -0.014 0.000 2.414 295 E HA 0.391 4.741 4.350 0.000 0.000 0.263 295 E C 0.337 176.938 176.600 0.002 0.000 1.000 295 E CA 0.426 56.821 56.400 -0.008 0.000 0.914 295 E CB 0.204 29.924 29.700 0.033 0.000 0.948 295 E HN 0.651 nan 8.360 nan 0.000 0.444 296 K N 3.560 123.960 120.400 -0.001 0.000 2.395 296 K HA 0.473 4.793 4.320 0.000 0.000 0.247 296 K C -0.747 176.007 176.600 0.257 0.000 0.973 296 K CA -0.985 55.352 56.287 0.083 0.000 0.828 296 K CB 2.098 34.548 32.500 -0.084 0.000 1.272 296 K HN 0.474 nan 8.250 nan 0.000 0.439 297 H N 0.907 120.137 119.070 0.267 0.000 2.996 297 H HA 0.057 4.613 4.556 0.000 0.000 0.368 297 H C -0.169 175.361 175.328 0.336 0.000 1.185 297 H CA -0.685 55.519 56.048 0.261 0.000 1.160 297 H CB 1.407 31.246 29.762 0.127 0.000 1.820 297 H HN 0.832 nan 8.280 nan 0.000 0.547 298 Y N 2.897 123.189 120.300 -0.013 0.000 2.224 298 Y HA -0.129 4.421 4.550 0.000 0.000 0.289 298 Y C 1.394 177.432 175.900 0.230 0.000 1.146 298 Y CA 1.675 59.741 58.100 -0.056 0.000 1.182 298 Y CB -0.392 37.989 38.460 -0.133 0.000 0.983 298 Y HN 0.368 nan 8.280 nan 0.000 0.524 299 N N 1.237 119.868 118.700 -0.116 0.000 2.383 299 N HA 0.014 4.754 4.740 0.000 0.000 0.192 299 N C 0.407 176.102 175.510 0.308 0.000 1.141 299 N CA 0.174 53.270 53.050 0.076 0.000 0.851 299 N CB -0.366 38.028 38.487 -0.155 0.000 0.976 299 N HN 0.625 nan 8.380 nan 0.000 0.465 300 M N -1.472 118.344 119.600 0.361 0.000 2.240 300 M HA 0.229 4.709 4.480 0.000 0.000 0.317 300 M C 1.139 177.642 176.300 0.339 0.000 1.087 300 M CA 0.222 55.687 55.300 0.276 0.000 1.176 300 M CB 0.882 33.654 32.600 0.287 0.000 1.439 300 M HN -0.058 nan 8.290 nan 0.000 0.452 301 A N 2.222 125.129 122.820 0.146 0.000 1.898 301 A HA 0.115 4.435 4.320 0.000 0.000 0.216 301 A C 1.419 179.141 177.584 0.231 0.000 1.181 301 A CA 2.007 54.130 52.037 0.143 0.000 0.620 301 A CB -0.982 18.026 19.000 0.015 0.000 0.819 301 A HN 0.931 nan 8.150 nan 0.000 0.442 302 K N 0.574 121.076 120.400 0.169 0.000 2.098 302 K HA 0.563 4.883 4.320 0.000 0.000 0.257 302 K C 0.183 176.838 176.600 0.092 0.000 0.999 302 K CA 0.017 56.369 56.287 0.109 0.000 0.924 302 K CB 0.266 32.795 32.500 0.048 0.000 1.028 302 K HN 0.916 nan 8.250 nan 0.000 0.466 303 S N -0.247 115.431 115.700 -0.037 0.000 2.525 303 S HA 0.579 5.049 4.470 0.000 0.000 0.290 303 S C -0.718 173.529 174.600 -0.588 0.000 1.152 303 S CA -0.634 57.384 58.200 -0.304 0.000 1.072 303 S CB 0.542 63.718 63.200 -0.039 0.000 1.027 303 S HN 0.606 nan 8.310 nan 0.000 0.500 304 Y N 3.765 123.172 120.300 -1.489 0.000 2.360 304 Y HA 0.464 5.014 4.550 0.000 0.000 0.337 304 Y C -1.870 173.699 175.900 -0.551 0.000 1.039 304 Y CA -2.137 55.329 58.100 -1.057 0.000 1.109 304 Y CB 2.183 39.802 38.460 -1.401 0.000 1.201 304 Y HN 0.520 nan 8.280 nan 0.000 0.458 305 P HA -0.086 nan 4.420 nan 0.000 0.221 305 P C -0.274 176.630 177.300 -0.661 0.000 1.155 305 P CA 0.894 63.261 63.100 -1.221 0.000 0.812 305 P CB 0.409 31.631 31.700 -0.796 0.000 0.801 306 N N 0.883 119.361 118.700 -0.370 0.000 2.420 306 N HA 0.019 4.759 4.740 0.000 0.000 0.249 306 N C 0.946 176.352 175.510 -0.172 0.000 1.033 306 N CA 0.022 52.938 53.050 -0.222 0.000 0.944 306 N CB 0.662 39.065 38.487 -0.141 0.000 1.113 306 N HN -0.036 nan 8.380 nan 0.000 0.502 307 E N 2.731 122.848 120.200 -0.137 0.000 2.153 307 E HA -0.232 4.118 4.350 0.000 0.000 0.194 307 E C 1.389 177.960 176.600 -0.048 0.000 0.988 307 E CA 1.704 58.056 56.400 -0.081 0.000 0.811 307 E CB 0.358 30.026 29.700 -0.053 0.000 0.746 307 E HN 0.773 nan 8.360 nan 0.000 0.466 308 E N 1.397 121.567 120.200 -0.050 0.000 2.107 308 E HA -0.072 4.278 4.350 0.000 0.000 0.191 308 E C 0.843 177.426 176.600 -0.028 0.000 0.982 308 E CA 0.727 57.108 56.400 -0.031 0.000 0.809 308 E CB -0.315 29.367 29.700 -0.031 0.000 0.756 308 E HN 0.013 nan 8.360 nan 0.000 0.459 309 K N 0.786 121.163 120.400 -0.038 0.000 2.319 309 K HA 0.097 4.417 4.320 0.000 0.000 0.265 309 K C 0.478 177.066 176.600 -0.021 0.000 1.000 309 K CA 0.485 56.755 56.287 -0.029 0.000 0.943 309 K CB 1.127 33.610 32.500 -0.028 0.000 0.950 309 K HN 0.307 nan 8.250 nan 0.000 0.485 310 D N 0.704 121.085 120.400 -0.030 0.000 2.144 310 D HA -0.078 4.562 4.640 0.000 0.000 0.200 310 D C -0.036 176.250 176.300 -0.024 0.000 0.978 310 D CA 0.966 54.941 54.000 -0.043 0.000 0.833 310 D CB 0.361 41.102 40.800 -0.098 0.000 0.961 310 D HN 0.566 nan 8.370 nan 0.000 0.470 311 A N -1.137 121.675 122.820 -0.013 0.000 2.354 311 A HA 0.529 4.849 4.320 0.000 0.000 0.321 311 A C -0.980 176.754 177.584 0.251 0.000 1.125 311 A CA -0.776 51.301 52.037 0.066 0.000 0.799 311 A CB 0.442 19.367 19.000 -0.125 0.000 1.293 311 A HN 0.219 nan 8.150 nan 0.000 0.452 312 W N 0.494 121.905 121.300 0.185 0.000 1.975 312 W HA 0.226 4.887 4.660 0.001 0.000 0.359 312 W C 0.796 177.454 176.519 0.233 0.000 1.363 312 W CA 0.714 58.192 57.345 0.222 0.000 1.376 312 W CB 0.407 30.035 29.460 0.280 0.000 1.231 312 W HN 0.673 nan 8.180 nan 0.000 0.641 313 D N 0.951 121.606 120.400 0.424 0.000 2.343 313 D HA -0.044 4.596 4.640 0.000 0.000 0.255 313 D C 0.988 177.416 176.300 0.213 0.000 1.187 313 D CA -0.004 54.142 54.000 0.243 0.000 0.875 313 D CB 1.721 42.621 40.800 0.165 0.000 1.136 313 D HN 0.272 nan 8.370 nan 0.000 0.469 314 V N 5.462 125.336 119.914 -0.067 0.000 2.332 314 V HA -0.261 3.859 4.120 0.000 0.000 0.248 314 V C 2.314 178.277 176.094 -0.217 0.000 1.055 314 V CA 1.850 63.887 62.300 -0.439 0.000 1.038 314 V CB -0.237 30.987 31.823 -0.999 0.000 0.651 314 V HN 0.589 nan 8.190 nan 0.000 0.450 315 K N -0.997 119.346 120.400 -0.095 0.000 2.026 315 K HA -0.169 4.152 4.320 0.000 0.000 0.208 315 K C 2.155 178.788 176.600 0.055 0.000 1.048 315 K CA 2.009 58.277 56.287 -0.032 0.000 0.929 315 K CB -0.285 32.216 32.500 0.002 0.000 0.713 315 K HN 0.444 nan 8.250 nan 0.000 0.439 316 M N 0.464 120.158 119.600 0.157 0.000 2.117 316 M HA -0.169 4.311 4.480 0.000 0.000 0.262 316 M C 2.260 178.723 176.300 0.271 0.000 1.065 316 M CA 1.126 56.605 55.300 0.298 0.000 1.114 316 M CB -0.285 32.601 32.600 0.477 0.000 1.361 316 M HN 0.110 nan 8.290 nan 0.000 0.408 317 L N 0.508 121.816 121.223 0.141 0.000 2.017 317 L HA -0.164 4.177 4.340 0.000 0.000 0.208 317 L C 2.168 178.884 176.870 -0.257 0.000 1.073 317 L CA 1.637 56.241 54.840 -0.393 0.000 0.745 317 L CB -0.744 41.051 42.059 -0.439 0.000 0.894 317 L HN 0.204 nan 8.230 nan 0.000 0.432 318 L N -0.107 121.019 121.223 -0.163 0.000 2.083 318 L HA -0.206 4.134 4.340 0.000 0.000 0.209 318 L C 2.506 179.414 176.870 0.063 0.000 1.083 318 L CA 2.208 56.975 54.840 -0.120 0.000 0.752 318 L CB -0.809 41.076 42.059 -0.291 0.000 0.899 318 L HN 0.604 nan 8.230 nan 0.000 0.433 319 E N -1.249 119.017 120.200 0.110 0.000 2.072 319 E HA -0.307 4.043 4.350 0.000 0.000 0.191 319 E C 2.186 178.846 176.600 0.100 0.000 0.985 319 E CA 1.196 57.685 56.400 0.147 0.000 0.801 319 E CB -0.158 29.611 29.700 0.115 0.000 0.750 319 E HN 0.536 nan 8.360 nan 0.000 0.452 320 Q N -0.072 119.762 119.800 0.057 0.000 2.061 320 Q HA -0.186 4.154 4.340 0.000 0.000 0.204 320 Q C 1.825 177.872 176.000 0.079 0.000 0.984 320 Q CA 1.922 57.760 55.803 0.058 0.000 0.846 320 Q CB -0.589 28.136 28.738 -0.021 0.000 0.902 320 Q HN 0.458 nan 8.270 nan 0.000 0.421 321 F N 0.102 119.926 119.950 -0.210 0.000 2.102 321 F HA -0.155 4.372 4.527 0.000 0.000 0.298 321 F C 2.093 177.742 175.800 -0.252 0.000 1.105 321 F CA 1.836 59.564 58.000 -0.454 0.000 1.239 321 F CB -0.650 37.986 39.000 -0.606 0.000 0.991 321 F HN 0.018 nan 8.300 nan 0.000 0.474 322 S N 0.405 115.991 115.700 -0.190 0.000 2.383 322 S HA -0.208 4.262 4.470 0.000 0.000 0.229 322 S C 1.828 176.362 174.600 -0.110 0.000 1.030 322 S CA 1.423 59.516 58.200 -0.178 0.000 1.002 322 S CB -0.931 62.310 63.200 0.069 0.000 0.829 322 S HN 0.541 nan 8.310 nan 0.000 0.467 323 F N 2.871 122.737 119.950 -0.140 0.000 2.051 323 F HA -0.147 4.380 4.527 0.000 0.000 0.296 323 F C 1.957 177.699 175.800 -0.096 0.000 1.122 323 F CA 1.684 59.626 58.000 -0.098 0.000 1.201 323 F CB -0.429 38.533 39.000 -0.064 0.000 0.978 323 F HN 0.077 nan 8.300 nan 0.000 0.472 324 D N 0.340 120.730 120.400 -0.015 0.000 2.144 324 D HA -0.162 4.478 4.640 0.000 0.000 0.199 324 D C 1.952 178.177 176.300 -0.126 0.000 0.984 324 D CA 1.402 55.367 54.000 -0.059 0.000 0.834 324 D CB -0.302 40.522 40.800 0.041 0.000 0.955 324 D HN 0.335 nan 8.370 nan 0.000 0.465 325 I N 0.456 120.842 120.570 -0.306 0.000 3.812 325 I HA 0.101 4.271 4.170 0.000 0.000 0.320 325 I C 1.858 177.820 176.117 -0.258 0.000 1.276 325 I CA -0.126 60.973 61.300 -0.335 0.000 1.164 325 I CB -0.124 37.442 38.000 -0.724 0.000 1.009 325 I HN -0.171 nan 8.210 nan 0.000 0.431 326 A N 0.633 123.336 122.820 -0.195 0.000 1.884 326 A HA -0.329 3.991 4.320 0.000 0.000 0.219 326 A C 2.359 179.922 177.584 -0.036 0.000 1.197 326 A CA 2.603 54.630 52.037 -0.018 0.000 0.637 326 A CB -1.138 17.844 19.000 -0.030 0.000 0.827 326 A HN 0.466 nan 8.150 nan 0.000 0.450 327 E N -0.814 119.341 120.200 -0.075 0.000 2.085 327 E HA -0.177 4.174 4.350 0.000 0.000 0.194 327 E C 1.870 178.394 176.600 -0.125 0.000 0.994 327 E CA 1.884 58.237 56.400 -0.078 0.000 0.801 327 E CB -0.956 28.711 29.700 -0.055 0.000 0.743 327 E HN 0.706 nan 8.360 nan 0.000 0.453 328 E N -0.456 119.674 120.200 -0.117 0.000 2.072 328 E HA 0.114 4.464 4.350 0.000 0.000 0.191 328 E C 2.546 179.047 176.600 -0.165 0.000 0.985 328 E CA 0.903 57.238 56.400 -0.110 0.000 0.801 328 E CB -0.573 29.088 29.700 -0.064 0.000 0.750 328 E HN 0.797 nan 8.360 nan 0.000 0.452 329 A N 1.566 124.256 122.820 -0.218 0.000 1.978 329 A HA -0.212 4.108 4.320 0.000 0.000 0.220 329 A C 2.412 179.735 177.584 -0.435 0.000 1.170 329 A CA 2.137 54.023 52.037 -0.252 0.000 0.636 329 A CB -0.872 18.009 19.000 -0.199 0.000 0.810 329 A HN 0.498 nan 8.150 nan 0.000 0.448 330 S N -0.157 115.120 115.700 -0.705 0.000 2.442 330 S HA -0.154 4.317 4.470 0.000 0.000 0.236 330 S C 1.560 175.922 174.600 -0.396 0.000 1.007 330 S CA 1.564 59.224 58.200 -0.901 0.000 0.965 330 S CB -0.270 62.452 63.200 -0.797 0.000 0.773 330 S HN 0.659 nan 8.310 nan 0.000 0.504 331 K N 0.844 121.095 120.400 -0.249 0.000 2.361 331 K HA 0.250 4.570 4.320 0.000 0.000 0.194 331 K C 0.343 176.885 176.600 -0.096 0.000 1.032 331 K CA 0.275 56.479 56.287 -0.139 0.000 1.048 331 K CB 0.692 33.133 32.500 -0.099 0.000 0.842 331 K HN 0.500 nan 8.250 nan 0.000 0.526 332 V N -3.022 116.831 119.914 -0.101 0.000 2.919 332 V HA 0.204 4.324 4.120 0.000 0.000 0.316 332 V C 1.271 177.340 176.094 -0.042 0.000 1.077 332 V CA -1.333 60.934 62.300 -0.055 0.000 0.977 332 V CB 1.334 33.137 31.823 -0.033 0.000 1.039 332 V HN 0.155 nan 8.190 nan 0.000 0.441 333 c N 2.343 120.930 118.600 -0.022 0.000 2.432 333 c HA 0.212 4.782 4.570 0.000 0.000 0.277 333 c C 0.696 174.791 174.090 0.009 0.000 1.249 333 c CA 0.921 57.247 56.329 -0.005 0.000 1.725 333 c CB -1.333 41.149 42.510 -0.047 0.000 2.028 333 c HN 0.724 nan 8.230 nan 0.000 0.477 334 L N -0.251 120.984 121.223 0.020 0.000 2.466 334 L HA 0.619 4.959 4.340 0.000 0.000 0.258 334 L C -0.622 176.302 176.870 0.090 0.000 0.973 334 L CA -0.364 54.518 54.840 0.070 0.000 0.826 334 L CB 1.813 43.936 42.059 0.107 0.000 1.372 334 L HN 0.143 nan 8.230 nan 0.000 0.409 335 A N 0.627 123.522 122.820 0.126 0.000 2.303 335 A HA 0.682 5.002 4.320 0.000 0.000 0.320 335 A C -1.498 176.266 177.584 0.300 0.000 1.192 335 A CA -0.276 51.871 52.037 0.183 0.000 0.821 335 A CB 0.602 19.643 19.000 0.068 0.000 1.188 335 A HN 0.785 nan 8.150 nan 0.000 0.492 336 H N 1.645 120.810 119.070 0.158 0.000 2.547 336 H HA 0.559 5.115 4.556 0.000 0.000 0.342 336 H C -1.108 174.064 175.328 -0.260 0.000 1.048 336 H CA -0.502 55.508 56.048 -0.064 0.000 1.204 336 H CB 1.365 31.052 29.762 -0.125 0.000 1.493 336 H HN 0.643 nan 8.280 nan 0.000 0.511 337 L N 5.715 126.366 121.223 -0.952 0.000 2.276 337 L HA 0.401 4.742 4.340 0.000 0.000 0.286 337 L C -1.628 174.802 176.870 -0.733 0.000 1.061 337 L CA 0.026 54.261 54.840 -1.007 0.000 0.807 337 L CB -0.119 40.883 42.059 -1.762 0.000 1.177 337 L HN 0.523 nan 8.230 nan 0.000 0.429 338 F N 4.121 123.867 119.950 -0.340 0.000 2.411 338 F HA 0.579 5.106 4.527 0.000 0.000 0.352 338 F C 0.688 176.357 175.800 -0.219 0.000 1.123 338 F CA -0.176 57.602 58.000 -0.370 0.000 1.044 338 F CB 1.846 40.343 39.000 -0.837 0.000 1.135 338 F HN 0.565 nan 8.300 nan 0.000 0.461 339 T N 2.108 116.754 114.554 0.152 0.000 2.773 339 T HA 0.464 4.814 4.350 0.000 0.000 0.278 339 T C -1.978 172.962 174.700 0.400 0.000 1.011 339 T CA -0.457 61.791 62.100 0.247 0.000 1.014 339 T CB 1.079 69.991 68.868 0.074 0.000 1.293 339 T HN 0.422 nan 8.240 nan 0.000 0.554 340 Y N 1.736 122.088 120.300 0.085 0.000 2.563 340 Y HA 0.486 5.036 4.550 0.000 0.000 0.351 340 Y C -0.866 174.929 175.900 -0.174 0.000 1.087 340 Y CA -0.408 57.680 58.100 -0.021 0.000 1.272 340 Y CB 0.398 38.855 38.460 -0.006 0.000 1.095 340 Y HN 0.558 nan 8.280 nan 0.000 0.620 341 Q N 2.274 121.774 119.800 -0.500 0.000 2.345 341 Q HA 0.243 4.583 4.340 0.000 0.000 0.275 341 Q C -1.671 173.831 176.000 -0.830 0.000 1.063 341 Q CA -1.106 54.324 55.803 -0.621 0.000 0.819 341 Q CB 2.486 30.837 28.738 -0.645 0.000 1.356 341 Q HN 0.347 nan 8.270 nan 0.000 0.418 342 D N 2.253 122.297 120.400 -0.593 0.000 2.522 342 D HA 0.199 4.839 4.640 0.000 0.000 0.218 342 D C -0.910 175.183 176.300 -0.345 0.000 1.149 342 D CA -0.334 53.387 54.000 -0.466 0.000 0.981 342 D CB -0.125 40.476 40.800 -0.332 0.000 1.041 342 D HN 0.195 nan 8.370 nan 0.000 0.518 343 F N 1.486 121.353 119.950 -0.139 0.000 2.553 343 F HA 0.082 4.609 4.527 0.000 0.000 0.356 343 F C 1.612 177.335 175.800 -0.129 0.000 1.142 343 F CA -0.178 57.766 58.000 -0.094 0.000 1.322 343 F CB 0.284 39.240 39.000 -0.072 0.000 1.126 343 F HN 0.155 nan 8.300 nan 0.000 0.599 344 D N 2.601 123.074 120.400 0.122 0.000 2.368 344 D HA 0.083 4.723 4.640 0.000 0.000 0.240 344 D C 0.813 177.123 176.300 0.017 0.000 1.169 344 D CA 0.340 54.360 54.000 0.034 0.000 0.906 344 D CB 0.424 41.252 40.800 0.046 0.000 1.187 344 D HN 0.577 nan 8.370 nan 0.000 0.435 345 M N 0.020 119.628 119.600 0.015 0.000 2.576 345 M HA -0.249 4.231 4.480 0.000 0.000 0.200 345 M C 0.915 177.238 176.300 0.039 0.000 0.487 345 M CA 0.736 56.066 55.300 0.050 0.000 0.553 345 M CB -2.127 30.501 32.600 0.047 0.000 2.042 345 M HN 0.778 nan 8.290 nan 0.000 0.758 346 G N -0.814 107.936 108.800 -0.083 0.000 2.168 346 G HA2 -0.269 3.691 3.960 0.000 0.000 0.257 346 G HA3 -0.269 3.691 3.960 0.000 0.000 0.257 346 G C 0.076 174.952 174.900 -0.041 0.000 0.997 346 G CA 0.583 45.614 45.100 -0.115 0.000 0.708 346 G HN 0.566 nan 8.290 nan 0.000 0.520 347 T N 0.207 114.758 114.554 -0.004 0.000 2.916 347 T HA 0.421 4.771 4.350 0.000 0.000 0.303 347 T C 1.640 176.413 174.700 0.121 0.000 1.025 347 T CA 0.519 62.638 62.100 0.032 0.000 1.142 347 T CB 1.121 69.987 68.868 -0.002 0.000 0.947 347 T HN 0.255 nan 8.240 nan 0.000 0.544 348 L N 2.075 123.350 121.223 0.087 0.000 2.781 348 L HA 0.449 4.789 4.340 0.000 0.000 0.245 348 L C 1.210 178.180 176.870 0.167 0.000 1.118 348 L CA -0.106 54.820 54.840 0.143 0.000 0.918 348 L CB 0.463 42.560 42.059 0.063 0.000 1.246 348 L HN 0.815 nan 8.230 nan 0.000 0.526 349 G N -0.377 108.453 108.800 0.049 0.000 2.488 349 G HA2 0.568 4.528 3.960 0.000 0.000 0.301 349 G HA3 0.568 4.528 3.960 0.000 0.000 0.301 349 G C -2.451 172.387 174.900 -0.105 0.000 1.339 349 G CA -0.365 44.724 45.100 -0.017 0.000 0.803 349 G HN -0.212 nan 8.290 nan 0.000 0.482 350 L N -0.772 120.371 121.223 -0.133 0.000 2.612 350 L HA 0.869 5.209 4.340 0.000 0.000 0.256 350 L C -0.790 175.954 176.870 -0.210 0.000 0.949 350 L CA 0.195 54.930 54.840 -0.174 0.000 0.867 350 L CB 1.904 43.776 42.059 -0.312 0.000 1.417 350 L HN 1.902 nan 8.230 nan 0.000 0.414 351 A N 2.220 124.914 122.820 -0.209 0.000 2.589 351 A HA 0.747 5.067 4.320 0.000 0.000 0.296 351 A C -2.063 175.357 177.584 -0.274 0.000 1.062 351 A CA -0.475 51.428 52.037 -0.222 0.000 0.686 351 A CB 0.935 19.991 19.000 0.092 0.000 1.282 351 A HN 0.488 nan 8.150 nan 0.000 0.404 352 Y N 0.288 120.582 120.300 -0.009 0.000 2.307 352 Y HA 0.548 5.098 4.550 0.000 0.000 0.324 352 Y C 1.579 177.478 175.900 -0.000 0.000 1.238 352 Y CA 0.798 58.869 58.100 -0.049 0.000 1.280 352 Y CB 1.415 39.836 38.460 -0.067 0.000 1.248 352 Y HN 1.542 nan 8.280 nan 0.000 0.508 353 G N -0.111 108.777 108.800 0.148 0.000 2.336 353 G HA2 -0.159 3.801 3.960 0.000 0.000 0.194 353 G HA3 -0.159 3.801 3.960 0.000 0.000 0.194 353 G C 0.834 175.775 174.900 0.069 0.000 0.999 353 G CA -0.090 45.071 45.100 0.102 0.000 0.669 353 G HN 1.211 nan 8.290 nan 0.000 0.482 354 G N 0.161 108.978 108.800 0.029 0.000 3.735 354 G HA2 0.562 4.522 3.960 0.000 0.000 0.283 354 G HA3 0.562 4.522 3.960 0.000 0.000 0.283 354 G C 0.237 175.074 174.900 -0.105 0.000 1.007 354 G CA 1.367 46.471 45.100 0.007 0.000 0.821 354 G HN 1.628 nan 8.290 nan 0.000 0.505 355 S N 0.058 115.700 115.700 -0.095 0.000 2.547 355 S HA 0.632 5.102 4.470 0.000 0.000 0.281 355 S C -1.863 172.706 174.600 -0.051 0.000 1.118 355 S CA -1.145 56.999 58.200 -0.094 0.000 0.947 355 S CB 2.974 66.098 63.200 -0.126 0.000 1.053 355 S HN -0.081 nan 8.310 nan 0.000 0.482 356 P HA 0.152 nan 4.420 nan 0.000 0.233 356 P C 0.584 177.863 177.300 -0.035 0.000 1.167 356 P CA 0.750 63.826 63.100 -0.040 0.000 0.770 356 P CB -0.050 31.634 31.700 -0.026 0.000 0.837 357 R N -0.283 120.200 120.500 -0.029 0.000 2.855 357 R HA 0.755 5.095 4.340 0.000 0.000 0.266 357 R C -0.301 175.994 176.300 -0.009 0.000 1.034 357 R CA -0.210 55.881 56.100 -0.015 0.000 0.944 357 R CB 0.126 30.422 30.300 -0.007 0.000 1.219 357 R HN 0.116 nan 8.270 nan 0.000 0.474 358 A N 0.353 123.177 122.820 0.006 0.000 2.520 358 A HA 0.393 4.713 4.320 0.000 0.000 0.235 358 A C 0.414 178.004 177.584 0.009 0.000 1.065 358 A CA 0.802 52.851 52.037 0.020 0.000 0.764 358 A CB -0.544 18.473 19.000 0.027 0.000 1.002 358 A HN 1.567 nan 8.150 nan 0.000 0.502 359 N N -0.666 118.041 118.700 0.012 0.000 2.725 359 N HA -0.202 4.538 4.740 0.000 0.000 0.249 359 N C 0.253 175.762 175.510 -0.002 0.000 1.103 359 N CA 0.908 53.957 53.050 -0.003 0.000 0.707 359 N CB -1.823 36.651 38.487 -0.020 0.000 1.043 359 N HN 1.027 nan 8.380 nan 0.000 0.553 360 S N -1.831 113.871 115.700 0.003 0.000 2.652 360 S HA 0.548 5.018 4.470 0.000 0.000 0.267 360 S C 0.830 175.431 174.600 0.002 0.000 1.201 360 S CA -0.219 57.979 58.200 -0.004 0.000 0.996 360 S CB 0.117 63.306 63.200 -0.018 0.000 1.054 360 S HN 0.517 nan 8.310 nan 0.000 0.561 361 H N -0.890 118.169 119.070 -0.018 0.000 3.125 361 H HA 0.486 5.042 4.556 0.000 0.000 0.310 361 H C 1.383 176.655 175.328 -0.093 0.000 0.980 361 H CA 0.152 56.181 56.048 -0.032 0.000 1.422 361 H CB -0.929 28.739 29.762 -0.156 0.000 1.432 361 H HN 2.026 nan 8.280 nan 0.000 0.577 362 G N 0.397 109.198 108.800 0.000 0.000 2.549 362 G HA2 0.535 4.495 3.960 0.000 0.000 0.404 362 G HA3 0.535 4.495 3.960 0.000 0.000 0.404 362 G C 0.843 175.804 174.900 0.102 0.000 1.292 362 G CA 0.835 45.955 45.100 0.033 0.000 0.935 362 G HN 3.086 nan 8.290 nan 0.000 0.512 363 G N -2.410 106.480 108.800 0.150 0.000 2.615 363 G HA2 0.348 4.308 3.960 0.000 0.000 0.218 363 G HA3 0.348 4.308 3.960 0.000 0.000 0.218 363 G C 1.041 175.990 174.900 0.082 0.000 1.339 363 G CA 1.563 46.738 45.100 0.124 0.000 0.884 363 G HN 2.622 nan 8.290 nan 0.000 0.559 364 V N -2.176 117.743 119.914 0.008 0.000 2.752 364 V HA 0.333 4.453 4.120 0.000 0.000 0.306 364 V C 1.239 177.345 176.094 0.020 0.000 1.099 364 V CA 0.229 62.517 62.300 -0.021 0.000 1.240 364 V CB -0.667 31.080 31.823 -0.126 0.000 0.887 364 V HN 2.559 nan 8.190 nan 0.000 0.499 365 c N 4.629 123.258 118.600 0.047 0.000 0.798 365 c HA -0.051 4.519 4.570 0.000 0.000 0.126 365 c C -1.589 172.539 174.090 0.063 0.000 0.299 365 c CA -0.512 55.843 56.329 0.044 0.000 1.638 365 c CB -1.969 40.553 42.510 0.019 0.000 2.934 365 c HN 1.179 nan 8.230 nan 0.000 0.981 366 P HA 0.373 nan 4.420 nan 0.000 0.268 366 P C -0.694 176.715 177.300 0.183 0.000 1.204 366 P CA 0.569 63.733 63.100 0.108 0.000 0.768 366 P CB 0.782 32.409 31.700 -0.122 0.000 0.842 367 K N 1.942 122.529 120.400 0.311 0.000 2.581 367 K HA 0.551 4.871 4.320 0.000 0.000 0.249 367 K C -0.934 175.627 176.600 -0.065 0.000 0.966 367 K CA -0.731 55.605 56.287 0.082 0.000 0.811 367 K CB 1.794 34.263 32.500 -0.051 0.000 1.223 367 K HN 0.490 nan 8.250 nan 0.000 0.438 368 A N 3.432 126.130 122.820 -0.202 0.000 2.462 368 A HA 0.344 4.664 4.320 0.000 0.000 0.243 368 A C -1.303 175.938 177.584 -0.573 0.000 1.076 368 A CA 0.328 52.061 52.037 -0.507 0.000 0.773 368 A CB -0.080 18.733 19.000 -0.313 0.000 1.010 368 A HN 0.624 nan 8.150 nan 0.000 0.493 369 Y N 0.549 120.665 120.300 -0.306 0.000 2.329 369 Y HA 0.324 4.874 4.550 0.000 0.000 0.328 369 Y C -0.488 175.327 175.900 -0.142 0.000 0.992 369 Y CA -0.384 57.612 58.100 -0.173 0.000 1.151 369 Y CB 1.407 39.755 38.460 -0.188 0.000 1.150 369 Y HN 0.689 nan 8.280 nan 0.000 0.450 370 Y N 2.658 122.935 120.300 -0.039 0.000 2.465 370 Y HA 0.220 4.771 4.550 0.000 0.000 0.331 370 Y C 0.494 176.394 175.900 -0.000 0.000 1.102 370 Y CA 0.160 58.237 58.100 -0.038 0.000 1.358 370 Y CB 0.884 39.320 38.460 -0.040 0.000 1.213 370 Y HN 0.521 nan 8.280 nan 0.000 0.525 371 S N 8.727 124.119 115.700 -0.513 0.000 2.464 371 S HA 0.301 4.771 4.470 0.000 0.000 0.313 371 S C -1.748 172.570 174.600 -0.470 0.000 1.078 371 S CA -1.688 56.317 58.200 -0.325 0.000 1.096 371 S CB 0.558 63.653 63.200 -0.175 0.000 1.032 371 S HN 0.623 nan 8.310 nan 0.000 0.498 372 P HA -0.136 nan 4.420 nan 0.000 0.216 372 P C 1.561 178.847 177.300 -0.023 0.000 1.153 372 P CA 0.626 63.749 63.100 0.039 0.000 0.858 372 P CB 0.092 31.870 31.700 0.129 0.000 0.789 373 V N -0.167 119.714 119.914 -0.055 0.000 2.427 373 V HA -0.100 4.020 4.120 0.000 0.000 0.248 373 V C 2.145 178.191 176.094 -0.080 0.000 1.051 373 V CA 2.530 64.795 62.300 -0.059 0.000 1.048 373 V CB -1.445 30.336 31.823 -0.070 0.000 0.666 373 V HN 0.169 nan 8.190 nan 0.000 0.456 374 G N -1.402 107.341 108.800 -0.095 0.000 2.650 374 G HA2 -0.006 3.954 3.960 0.000 0.000 0.214 374 G HA3 -0.006 3.954 3.960 0.000 0.000 0.214 374 G C 1.097 176.050 174.900 0.089 0.000 1.136 374 G CA 0.934 46.069 45.100 0.058 0.000 0.789 374 G HN 1.110 nan 8.290 nan 0.000 0.536 375 K N -0.609 119.740 120.400 -0.084 0.000 3.016 375 K HA -0.222 4.098 4.320 0.000 0.000 0.262 375 K C 0.411 176.992 176.600 -0.033 0.000 1.043 375 K CA 2.176 58.455 56.287 -0.012 0.000 0.761 375 K CB -2.723 29.834 32.500 0.095 0.000 1.230 375 K HN 1.292 nan 8.250 nan 0.000 0.485 376 K N -1.838 118.372 120.400 -0.316 0.000 2.579 376 K HA 0.603 4.923 4.320 0.000 0.000 0.284 376 K C -1.260 175.149 176.600 -0.318 0.000 0.990 376 K CA -1.055 55.135 56.287 -0.162 0.000 0.880 376 K CB 0.952 33.404 32.500 -0.080 0.000 1.488 376 K HN -0.017 nan 8.250 nan 0.000 0.425 377 N N 0.860 119.498 118.700 -0.103 0.000 2.518 377 N HA 0.316 5.056 4.740 0.000 0.000 0.266 377 N C -0.377 174.953 175.510 -0.300 0.000 1.196 377 N CA -0.182 52.763 53.050 -0.175 0.000 0.947 377 N CB 0.423 38.822 38.487 -0.147 0.000 1.098 377 N HN 0.590 nan 8.380 nan 0.000 0.450 378 I N -1.169 119.169 120.570 -0.387 0.000 3.206 378 I HA 0.617 4.787 4.170 0.000 0.000 0.313 378 I C -1.296 174.472 176.117 -0.583 0.000 1.103 378 I CA -0.879 60.224 61.300 -0.329 0.000 0.985 378 I CB 1.142 39.079 38.000 -0.105 0.000 1.240 378 I HN 0.233 nan 8.210 nan 0.000 0.464 379 Y N 1.593 121.894 120.300 0.002 0.000 2.499 379 Y HA 0.651 5.201 4.550 0.000 0.000 0.347 379 Y C 0.070 175.979 175.900 0.015 0.000 0.987 379 Y CA -0.861 57.273 58.100 0.055 0.000 1.044 379 Y CB 2.025 40.490 38.460 0.010 0.000 1.245 379 Y HN 0.421 nan 8.280 nan 0.000 0.461 380 L N 2.454 123.766 121.223 0.149 0.000 2.872 380 L HA 0.179 4.519 4.340 0.000 0.000 0.245 380 L C 0.435 177.438 176.870 0.222 0.000 1.211 380 L CA -0.102 54.732 54.840 -0.010 0.000 1.013 380 L CB -0.163 41.600 42.059 -0.494 0.000 1.326 380 L HN 0.622 nan 8.230 nan 0.000 0.525 381 N N 0.179 119.011 118.700 0.220 0.000 3.052 381 N HA 0.020 4.760 4.740 0.000 0.000 0.302 381 N C -0.208 175.407 175.510 0.175 0.000 1.332 381 N CA -0.103 53.054 53.050 0.178 0.000 1.129 381 N CB 0.055 38.618 38.487 0.127 0.000 1.436 381 N HN 0.207 nan 8.380 nan 0.000 0.536 382 S N -2.088 113.751 115.700 0.233 0.000 2.632 382 S HA 0.958 5.428 4.470 0.000 0.000 0.289 382 S C -0.154 174.474 174.600 0.048 0.000 1.115 382 S CA -0.627 57.685 58.200 0.186 0.000 0.889 382 S CB 2.219 65.546 63.200 0.211 0.000 1.116 382 S HN 0.477 nan 8.310 nan 0.000 0.486 383 G N -0.118 108.642 108.800 -0.067 0.000 2.601 383 G HA2 0.600 4.560 3.960 0.000 0.000 0.291 383 G HA3 0.600 4.560 3.960 0.000 0.000 0.291 383 G C -1.833 172.561 174.900 -0.844 0.000 1.456 383 G CA -0.602 44.315 45.100 -0.305 0.000 0.804 383 G HN 1.491 nan 8.290 nan 0.000 0.499 384 L N -2.006 118.751 121.223 -0.777 0.000 2.409 384 L HA 0.983 5.323 4.340 0.000 0.000 0.262 384 L C -0.513 176.081 176.870 -0.458 0.000 0.992 384 L CA -0.774 53.551 54.840 -0.859 0.000 0.817 384 L CB 2.118 43.826 42.059 -0.585 0.000 1.350 384 L HN 0.420 nan 8.230 nan 0.000 0.411 385 T N 1.146 115.477 114.554 -0.372 0.000 2.841 385 T HA 0.600 4.951 4.350 0.000 0.000 0.285 385 T C -0.732 174.006 174.700 0.063 0.000 0.991 385 T CA -0.462 61.613 62.100 -0.041 0.000 0.966 385 T CB 1.517 70.383 68.868 -0.003 0.000 0.962 385 T HN 0.812 nan 8.240 nan 0.000 0.438 386 S N 1.305 117.110 115.700 0.175 0.000 2.509 386 S HA 0.515 4.985 4.470 0.000 0.000 0.297 386 S C 0.978 175.681 174.600 0.171 0.000 1.118 386 S CA -0.597 57.695 58.200 0.154 0.000 1.074 386 S CB 0.861 64.070 63.200 0.016 0.000 1.038 386 S HN 0.816 nan 8.310 nan 0.000 0.498 387 T N 0.987 115.676 114.554 0.226 0.000 3.214 387 T HA 0.372 4.722 4.350 0.000 0.000 0.264 387 T C 0.090 174.809 174.700 0.031 0.000 1.012 387 T CA -0.350 61.893 62.100 0.238 0.000 0.901 387 T CB -0.294 68.815 68.868 0.402 0.000 1.070 387 T HN 0.472 nan 8.240 nan 0.000 0.561 388 K N 1.208 121.432 120.400 -0.294 0.000 2.345 388 K HA 0.579 4.899 4.320 0.000 0.000 0.255 388 K C -1.654 174.739 176.600 -0.345 0.000 0.934 388 K CA -0.708 55.242 56.287 -0.561 0.000 0.801 388 K CB 1.123 32.853 32.500 -1.284 0.000 1.137 388 K HN 0.111 nan 8.250 nan 0.000 0.424 389 N N 2.275 120.835 118.700 -0.234 0.000 2.371 389 N HA 0.219 4.959 4.740 0.000 0.000 0.280 389 N C -1.626 173.820 175.510 -0.107 0.000 1.084 389 N CA -0.267 52.647 53.050 -0.228 0.000 0.892 389 N CB 0.564 38.980 38.487 -0.119 0.000 1.653 389 N HN 0.588 nan 8.380 nan 0.000 0.480 390 Y N 1.552 121.812 120.300 -0.066 0.000 3.225 390 Y HA -0.197 4.353 4.550 0.000 0.000 0.211 390 Y C 1.526 177.394 175.900 -0.053 0.000 1.223 390 Y CA 1.547 59.618 58.100 -0.047 0.000 1.284 390 Y CB -1.721 36.725 38.460 -0.023 0.000 1.367 390 Y HN 0.920 nan 8.280 nan 0.000 0.566 391 G N -2.488 106.305 108.800 -0.012 0.000 2.189 391 G HA2 -0.028 3.932 3.960 0.000 0.000 0.267 391 G HA3 -0.028 3.932 3.960 0.000 0.000 0.267 391 G C 0.215 175.105 174.900 -0.017 0.000 0.975 391 G CA 0.767 45.848 45.100 -0.030 0.000 0.644 391 G HN 1.168 nan 8.290 nan 0.000 0.537 392 K N -0.453 119.943 120.400 -0.008 0.000 2.444 392 K HA 0.881 5.201 4.320 0.000 0.000 0.252 392 K C 0.165 176.789 176.600 0.040 0.000 0.993 392 K CA 0.217 56.528 56.287 0.039 0.000 0.847 392 K CB 0.770 33.307 32.500 0.062 0.000 1.340 392 K HN 0.682 nan 8.250 nan 0.000 0.446 393 T N 2.387 117.029 114.554 0.146 0.000 2.870 393 T HA 0.358 4.708 4.350 0.000 0.000 0.300 393 T C 0.955 175.735 174.700 0.135 0.000 0.989 393 T CA 0.037 62.267 62.100 0.217 0.000 1.139 393 T CB -0.634 68.372 68.868 0.229 0.000 0.920 393 T HN 0.614 nan 8.240 nan 0.000 0.537 394 I N 1.105 121.755 120.570 0.133 0.000 2.945 394 I HA 0.433 4.603 4.170 0.000 0.000 0.292 394 I C 0.165 176.366 176.117 0.141 0.000 1.093 394 I CA -1.024 60.349 61.300 0.122 0.000 1.336 394 I CB 0.362 38.432 38.000 0.116 0.000 1.435 394 I HN 0.428 nan 8.210 nan 0.000 0.593 395 L N 3.098 124.390 121.223 0.116 0.000 2.467 395 L HA 0.074 4.414 4.340 0.000 0.000 0.270 395 L C 1.688 178.638 176.870 0.134 0.000 1.205 395 L CA 0.012 54.916 54.840 0.108 0.000 0.828 395 L CB 0.596 42.700 42.059 0.075 0.000 1.101 395 L HN 0.793 nan 8.230 nan 0.000 0.479 396 T N 0.541 115.167 114.554 0.121 0.000 2.720 396 T HA -0.204 4.146 4.350 0.000 0.000 0.268 396 T C 1.744 176.486 174.700 0.069 0.000 1.037 396 T CA 2.005 64.163 62.100 0.097 0.000 1.144 396 T CB -0.146 68.727 68.868 0.009 0.000 0.864 396 T HN 0.677 nan 8.240 nan 0.000 0.444 397 K N 1.393 121.824 120.400 0.051 0.000 2.147 397 K HA -0.121 4.199 4.320 0.000 0.000 0.205 397 K C 1.923 178.562 176.600 0.065 0.000 1.049 397 K CA 1.623 57.935 56.287 0.043 0.000 0.936 397 K CB -0.190 32.326 32.500 0.027 0.000 0.722 397 K HN 0.379 nan 8.250 nan 0.000 0.446 398 E N 0.916 121.167 120.200 0.085 0.000 2.072 398 E HA -0.086 4.264 4.350 0.000 0.000 0.190 398 E C 2.225 178.903 176.600 0.129 0.000 0.982 398 E CA 0.847 57.304 56.400 0.095 0.000 0.803 398 E CB -0.136 29.621 29.700 0.095 0.000 0.755 398 E HN 0.495 nan 8.360 nan 0.000 0.453 399 A N 1.925 124.852 122.820 0.177 0.000 1.908 399 A HA -0.249 4.071 4.320 0.000 0.000 0.218 399 A C 1.635 179.350 177.584 0.220 0.000 1.181 399 A CA 1.952 54.141 52.037 0.253 0.000 0.627 399 A CB -0.482 18.745 19.000 0.377 0.000 0.818 399 A HN 0.098 nan 8.150 nan 0.000 0.445 400 D N 0.075 120.565 120.400 0.150 0.000 2.144 400 D HA -0.122 4.518 4.640 0.000 0.000 0.199 400 D C 1.876 178.247 176.300 0.119 0.000 0.984 400 D CA 1.091 55.163 54.000 0.120 0.000 0.834 400 D CB -0.366 40.474 40.800 0.067 0.000 0.955 400 D HN 0.492 nan 8.370 nan 0.000 0.465 401 L N 0.090 121.373 121.223 0.100 0.000 2.093 401 L HA -0.110 4.230 4.340 0.000 0.000 0.208 401 L C 2.468 179.409 176.870 0.119 0.000 1.085 401 L CA 0.461 55.351 54.840 0.083 0.000 0.755 401 L CB -0.345 41.749 42.059 0.059 0.000 0.904 401 L HN -0.053 nan 8.230 nan 0.000 0.435 402 V N -0.481 119.512 119.914 0.131 0.000 2.295 402 V HA -0.277 3.843 4.120 0.000 0.000 0.246 402 V C 2.563 178.770 176.094 0.189 0.000 1.049 402 V CA 2.424 64.808 62.300 0.140 0.000 1.024 402 V CB -0.871 31.037 31.823 0.141 0.000 0.648 402 V HN 0.469 nan 8.190 nan 0.000 0.447 403 T N -0.454 114.208 114.554 0.180 0.000 2.746 403 T HA -0.191 4.159 4.350 0.000 0.000 0.267 403 T C 1.954 176.742 174.700 0.146 0.000 1.039 403 T CA 2.013 64.179 62.100 0.109 0.000 1.142 403 T CB -0.433 68.508 68.868 0.122 0.000 0.866 403 T HN 0.555 nan 8.240 nan 0.000 0.444 404 T N 0.696 115.368 114.554 0.197 0.000 2.684 404 T HA -0.165 4.185 4.350 0.000 0.000 0.267 404 T C 1.746 176.615 174.700 0.280 0.000 1.036 404 T CA 1.802 64.067 62.100 0.276 0.000 1.148 404 T CB -0.484 68.448 68.868 0.107 0.000 0.863 404 T HN 0.619 nan 8.240 nan 0.000 0.436 405 H N 1.064 120.190 119.070 0.093 0.000 2.290 405 H HA -0.081 4.475 4.556 0.000 0.000 0.298 405 H C 2.355 177.743 175.328 0.101 0.000 1.087 405 H CA 1.711 57.798 56.048 0.065 0.000 1.291 405 H CB 0.103 29.897 29.762 0.054 0.000 1.369 405 H HN 0.139 nan 8.280 nan 0.000 0.492 406 E N 0.599 121.025 120.200 0.376 0.000 2.051 406 E HA -0.139 4.211 4.350 0.000 0.000 0.192 406 E C 2.571 179.366 176.600 0.325 0.000 0.991 406 E CA 0.942 57.568 56.400 0.377 0.000 0.799 406 E CB -0.383 29.539 29.700 0.371 0.000 0.748 406 E HN 0.554 nan 8.360 nan 0.000 0.449 407 L N 0.280 121.668 121.223 0.275 0.000 2.191 407 L HA -0.078 4.262 4.340 0.000 0.000 0.212 407 L C 2.420 179.546 176.870 0.426 0.000 1.103 407 L CA 1.071 56.086 54.840 0.291 0.000 0.769 407 L CB -0.695 41.412 42.059 0.079 0.000 0.908 407 L HN 0.182 nan 8.230 nan 0.000 0.438 408 G N -1.049 108.000 108.800 0.416 0.000 2.418 408 G HA2 -0.265 3.695 3.960 0.000 0.000 0.217 408 G HA3 -0.265 3.695 3.960 0.000 0.000 0.217 408 G C 1.374 176.413 174.900 0.232 0.000 1.158 408 G CA 0.510 45.842 45.100 0.387 0.000 0.771 408 G HN 0.341 nan 8.290 nan 0.000 0.545 409 H N 0.695 119.874 119.070 0.182 0.000 2.352 409 H HA -0.048 4.508 4.556 0.000 0.000 0.299 409 H C 2.591 178.010 175.328 0.152 0.000 1.097 409 H CA 1.442 57.554 56.048 0.106 0.000 1.311 409 H CB -0.477 29.320 29.762 0.059 0.000 1.377 409 H HN 0.450 nan 8.280 nan 0.000 0.504 410 N N -0.146 118.762 118.700 0.347 0.000 2.223 410 N HA -0.132 4.608 4.740 0.000 0.000 0.185 410 N C 0.970 176.624 175.510 0.240 0.000 1.016 410 N CA 0.511 53.729 53.050 0.282 0.000 0.863 410 N CB -0.122 38.544 38.487 0.298 0.000 0.983 410 N HN 0.099 nan 8.380 nan 0.000 0.429 411 F N -0.179 119.834 119.950 0.104 0.000 2.811 411 F HA 0.186 4.714 4.527 0.000 0.000 0.301 411 F C 1.813 177.583 175.800 -0.050 0.000 1.151 411 F CA 0.429 58.445 58.000 0.026 0.000 1.412 411 F CB 0.122 39.127 39.000 0.009 0.000 1.113 411 F HN 0.097 nan 8.300 nan 0.000 0.579 412 G N -0.483 108.396 108.800 0.131 0.000 2.218 412 G HA2 -0.140 3.820 3.960 0.000 0.000 0.216 412 G HA3 -0.140 3.820 3.960 0.000 0.000 0.216 412 G C 0.489 175.438 174.900 0.082 0.000 0.994 412 G CA -0.281 44.857 45.100 0.064 0.000 0.637 412 G HN 0.574 nan 8.290 nan 0.000 0.505 413 A N 0.924 123.806 122.820 0.104 0.000 2.477 413 A HA 0.578 4.898 4.320 0.000 0.000 0.246 413 A C 0.682 178.351 177.584 0.141 0.000 1.078 413 A CA 0.920 53.014 52.037 0.094 0.000 0.770 413 A CB 0.151 19.205 19.000 0.091 0.000 1.011 413 A HN 1.045 nan 8.150 nan 0.000 0.494 414 E N 2.235 122.499 120.200 0.107 0.000 2.284 414 E HA 0.394 4.745 4.350 0.000 0.000 0.255 414 E C -0.691 175.975 176.600 0.111 0.000 1.052 414 E CA -0.775 55.680 56.400 0.092 0.000 0.904 414 E CB 0.357 30.080 29.700 0.038 0.000 1.217 414 E HN 0.785 nan 8.360 nan 0.000 0.438 415 H N -0.088 119.081 119.070 0.165 0.000 2.771 415 H HA 0.051 4.607 4.556 0.000 0.000 0.364 415 H C -0.354 175.011 175.328 0.061 0.000 1.133 415 H CA -0.488 55.619 56.048 0.099 0.000 1.423 415 H CB 0.568 30.384 29.762 0.088 0.000 1.425 415 H HN 0.395 nan 8.280 nan 0.000 0.606 416 D N 2.432 122.957 120.400 0.208 0.000 2.357 416 D HA 0.072 4.712 4.640 0.000 0.000 0.242 416 D C -2.064 174.288 176.300 0.086 0.000 1.153 416 D CA -1.305 52.794 54.000 0.165 0.000 0.918 416 D CB 0.439 41.392 40.800 0.255 0.000 1.181 416 D HN 0.353 nan 8.370 nan 0.000 0.435 417 P HA 0.054 nan 4.420 nan 0.000 0.269 417 P C -0.219 177.113 177.300 0.053 0.000 1.209 417 P CA -0.306 62.834 63.100 0.067 0.000 0.776 417 P CB 0.481 32.236 31.700 0.092 0.000 0.876 418 D N 0.612 121.007 120.400 -0.008 0.000 2.344 418 D HA 0.326 4.967 4.640 0.000 0.000 0.244 418 D C 0.862 177.278 176.300 0.193 0.000 1.134 418 D CA 0.176 54.199 54.000 0.037 0.000 0.930 418 D CB 0.672 41.459 40.800 -0.021 0.000 1.175 418 D HN 0.584 nan 8.370 nan 0.000 0.437 419 G N 0.160 109.133 108.800 0.289 0.000 2.527 419 G HA2 -0.211 3.749 3.960 0.000 0.000 0.262 419 G HA3 -0.211 3.749 3.960 0.000 0.000 0.262 419 G C -0.852 174.121 174.900 0.122 0.000 1.153 419 G CA 0.224 45.419 45.100 0.158 0.000 0.954 419 G HN 0.793 nan 8.290 nan 0.000 0.552 420 L N 1.043 122.314 121.223 0.080 0.000 2.356 420 L HA 0.913 5.253 4.340 0.000 0.000 0.277 420 L C 0.311 177.223 176.870 0.070 0.000 0.996 420 L CA 0.856 55.730 54.840 0.057 0.000 0.822 420 L CB 1.264 43.338 42.059 0.025 0.000 1.256 420 L HN 2.234 nan 8.230 nan 0.000 0.413 421 A N 2.568 125.437 122.820 0.082 0.000 2.564 421 A HA 0.622 4.942 4.320 0.000 0.000 0.291 421 A C 0.409 178.053 177.584 0.099 0.000 1.102 421 A CA 0.134 52.223 52.037 0.087 0.000 0.660 421 A CB 0.206 19.267 19.000 0.101 0.000 1.283 421 A HN 0.751 nan 8.150 nan 0.000 0.430 422 E N -0.834 119.423 120.200 0.096 0.000 2.118 422 E HA -0.191 4.159 4.350 0.000 0.000 0.195 422 E C 1.457 178.165 176.600 0.181 0.000 0.992 422 E CA 2.169 58.635 56.400 0.110 0.000 0.804 422 E CB -0.985 28.763 29.700 0.080 0.000 0.741 422 E HN 0.924 nan 8.360 nan 0.000 0.458 423 c N -0.237 118.473 118.600 0.183 0.000 2.625 423 c HA 0.732 5.302 4.570 0.000 0.000 0.285 423 c C 1.196 175.501 174.090 0.358 0.000 1.279 423 c CA 0.006 56.488 56.329 0.256 0.000 1.698 423 c CB -1.085 41.523 42.510 0.164 0.000 1.821 423 c HN 0.725 nan 8.230 nan 0.000 0.600 424 A N 0.899 123.875 122.820 0.261 0.000 3.307 424 A HA 0.525 4.845 4.320 0.000 0.000 0.289 424 A C -2.963 174.643 177.584 0.036 0.000 1.138 424 A CA -0.579 51.568 52.037 0.184 0.000 0.860 424 A CB 0.193 19.365 19.000 0.287 0.000 1.318 424 A HN 0.182 nan 8.150 nan 0.000 0.551 425 P HA 0.183 nan 4.420 nan 0.000 0.273 425 P C 0.039 177.263 177.300 -0.126 0.000 1.250 425 P CA -0.215 62.842 63.100 -0.072 0.000 0.793 425 P CB 0.593 32.227 31.700 -0.109 0.000 1.011 426 N N 0.008 118.652 118.700 -0.093 0.000 2.354 426 N HA 0.002 4.742 4.740 0.000 0.000 0.246 426 N C 0.841 176.270 175.510 -0.135 0.000 1.285 426 N CA -0.066 52.920 53.050 -0.106 0.000 0.925 426 N CB -0.217 38.234 38.487 -0.061 0.000 1.174 426 N HN 0.302 nan 8.380 nan 0.000 0.478 427 E N -0.271 119.837 120.200 -0.153 0.000 2.118 427 E HA -0.247 4.103 4.350 0.000 0.000 0.195 427 E C 0.778 177.375 176.600 -0.005 0.000 0.992 427 E CA 1.432 57.739 56.400 -0.156 0.000 0.804 427 E CB -0.377 29.218 29.700 -0.174 0.000 0.741 427 E HN 0.820 nan 8.360 nan 0.000 0.458 428 D N 0.418 120.809 120.400 -0.015 0.000 2.178 428 D HA -0.141 4.499 4.640 0.000 0.000 0.201 428 D C 1.405 177.701 176.300 -0.006 0.000 0.980 428 D CA 0.861 54.861 54.000 0.000 0.000 0.842 428 D CB 0.192 40.987 40.800 -0.008 0.000 0.948 428 D HN -0.056 nan 8.370 nan 0.000 0.472 429 Q N -0.971 118.813 119.800 -0.028 0.000 2.280 429 Q HA 0.277 4.617 4.340 0.000 0.000 0.202 429 Q C 1.195 177.162 176.000 -0.055 0.000 0.903 429 Q CA 0.670 56.454 55.803 -0.032 0.000 0.948 429 Q CB 1.115 29.836 28.738 -0.028 0.000 1.058 429 Q HN 0.424 nan 8.270 nan 0.000 0.493 430 G N -0.908 107.867 108.800 -0.042 0.000 2.229 430 G HA2 -0.076 3.884 3.960 0.000 0.000 0.189 430 G HA3 -0.076 3.884 3.960 0.000 0.000 0.189 430 G C 0.554 175.403 174.900 -0.085 0.000 1.000 430 G CA -0.057 45.015 45.100 -0.046 0.000 0.663 430 G HN 0.752 nan 8.290 nan 0.000 0.493 431 G N 0.052 108.746 108.800 -0.177 0.000 2.681 431 G HA2 0.131 4.091 3.960 0.000 0.000 0.220 431 G HA3 0.131 4.091 3.960 0.000 0.000 0.220 431 G C -0.077 174.588 174.900 -0.392 0.000 1.353 431 G CA 0.104 45.016 45.100 -0.314 0.000 0.872 431 G HN 0.908 nan 8.290 nan 0.000 0.557 432 K N -0.396 119.765 120.400 -0.398 0.000 2.219 432 K HA 0.443 4.763 4.320 0.000 0.000 0.258 432 K C -0.008 176.409 176.600 -0.305 0.000 1.008 432 K CA -0.079 55.984 56.287 -0.373 0.000 0.928 432 K CB 0.230 32.424 32.500 -0.509 0.000 0.983 432 K HN 0.422 nan 8.250 nan 0.000 0.484 433 Y N -0.375 119.934 120.300 0.014 0.000 2.326 433 Y HA 0.008 4.558 4.550 0.000 0.000 0.324 433 Y C 1.832 177.750 175.900 0.031 0.000 1.291 433 Y CA -0.284 57.823 58.100 0.012 0.000 1.348 433 Y CB 0.513 38.998 38.460 0.042 0.000 1.294 433 Y HN 0.320 nan 8.280 nan 0.000 0.525 434 V N 1.581 121.561 119.914 0.111 0.000 2.380 434 V HA -0.279 3.841 4.120 0.000 0.000 0.251 434 V C 1.595 177.803 176.094 0.191 0.000 1.063 434 V CA 1.894 64.204 62.300 0.017 0.000 1.055 434 V CB -0.325 31.328 31.823 -0.283 0.000 0.657 434 V HN 0.720 nan 8.190 nan 0.000 0.455 435 M N -0.947 118.740 119.600 0.144 0.000 2.633 435 M HA 0.123 4.603 4.480 0.000 0.000 0.226 435 M C 0.382 176.847 176.300 0.275 0.000 1.137 435 M CA -0.617 54.749 55.300 0.111 0.000 1.020 435 M CB -1.593 31.052 32.600 0.075 0.000 1.675 435 M HN 0.415 nan 8.290 nan 0.000 0.500 436 Y N 3.700 124.110 120.300 0.182 0.000 2.712 436 Y HA 0.000 4.550 4.550 0.000 0.000 0.333 436 Y C -1.146 174.753 175.900 -0.000 0.000 1.225 436 Y CA -0.899 57.257 58.100 0.094 0.000 1.499 436 Y CB 0.486 38.972 38.460 0.044 0.000 1.288 436 Y HN 0.120 nan 8.280 nan 0.000 0.575 437 P HA -0.140 nan 4.420 nan 0.000 0.218 437 P C -0.279 176.778 177.300 -0.405 0.000 1.148 437 P CA 1.610 64.213 63.100 -0.829 0.000 0.822 437 P CB 0.460 31.765 31.700 -0.658 0.000 0.784 438 I N -0.909 119.571 120.570 -0.149 0.000 2.530 438 I HA 0.331 4.501 4.170 0.000 0.000 0.297 438 I C 0.464 176.642 176.117 0.102 0.000 1.011 438 I CA -1.949 59.352 61.300 0.002 0.000 1.107 438 I CB 1.363 39.399 38.000 0.060 0.000 1.285 438 I HN -0.202 nan 8.210 nan 0.000 0.436 439 A N 4.990 127.831 122.820 0.034 0.000 3.026 439 A HA 0.343 4.663 4.320 0.000 0.000 0.272 439 A C 1.226 178.847 177.584 0.062 0.000 1.782 439 A CA -0.176 51.885 52.037 0.039 0.000 1.451 439 A CB -0.807 18.202 19.000 0.016 0.000 1.081 439 A HN 0.696 nan 8.150 nan 0.000 0.611 440 V N -0.830 119.121 119.914 0.062 0.000 2.788 440 V HA -0.023 4.097 4.120 0.000 0.000 0.251 440 V C 1.325 177.405 176.094 -0.023 0.000 1.068 440 V CA 2.043 64.354 62.300 0.018 0.000 1.090 440 V CB -0.471 31.349 31.823 -0.005 0.000 0.710 440 V HN 0.506 nan 8.190 nan 0.000 0.467 441 S N -0.089 115.591 115.700 -0.033 0.000 3.290 441 S HA 0.673 5.143 4.470 0.000 0.000 0.176 441 S C 1.531 176.150 174.600 0.032 0.000 0.815 441 S CA 0.507 58.697 58.200 -0.017 0.000 1.075 441 S CB 0.338 63.493 63.200 -0.073 0.000 0.879 441 S HN 1.279 nan 8.310 nan 0.000 0.795 442 G N 1.917 110.741 108.800 0.039 0.000 2.218 442 G HA2 -0.200 3.761 3.960 0.000 0.000 0.216 442 G HA3 -0.200 3.761 3.960 0.000 0.000 0.216 442 G C 0.152 175.078 174.900 0.043 0.000 0.994 442 G CA 0.623 45.748 45.100 0.042 0.000 0.637 442 G HN 0.629 nan 8.290 nan 0.000 0.505 443 D N -0.282 120.161 120.400 0.071 0.000 2.469 443 D HA 0.205 4.845 4.640 0.000 0.000 0.215 443 D C 0.344 176.603 176.300 -0.068 0.000 1.154 443 D CA -0.117 53.892 54.000 0.015 0.000 0.832 443 D CB -0.296 40.504 40.800 0.000 0.000 1.008 443 D HN 0.528 nan 8.370 nan 0.000 0.506 444 H N 0.586 119.619 119.070 -0.062 0.000 2.573 444 H HA 0.182 4.738 4.556 0.000 0.000 0.351 444 H C 0.667 175.945 175.328 -0.082 0.000 1.163 444 H CA -0.542 55.459 56.048 -0.079 0.000 1.205 444 H CB 2.715 32.412 29.762 -0.108 0.000 1.605 444 H HN -0.005 nan 8.280 nan 0.000 0.525 445 E N 1.733 121.933 120.200 -0.000 0.000 2.086 445 E HA -0.239 4.111 4.350 0.000 0.000 0.200 445 E C 0.824 177.405 176.600 -0.032 0.000 1.012 445 E CA 1.456 57.841 56.400 -0.025 0.000 0.812 445 E CB 0.226 29.907 29.700 -0.030 0.000 0.743 445 E HN 0.487 nan 8.360 nan 0.000 0.453 446 N N 0.578 119.225 118.700 -0.088 0.000 2.396 446 N HA -0.083 4.657 4.740 0.000 0.000 0.180 446 N C 1.118 176.577 175.510 -0.085 0.000 1.028 446 N CA 0.750 53.700 53.050 -0.166 0.000 0.893 446 N CB -0.464 37.652 38.487 -0.618 0.000 0.967 446 N HN 0.317 nan 8.380 nan 0.000 0.440 447 N N 1.064 119.724 118.700 -0.067 0.000 2.192 447 N HA -0.201 4.539 4.740 0.000 0.000 0.188 447 N C 1.313 176.807 175.510 -0.026 0.000 1.013 447 N CA 1.033 54.064 53.050 -0.032 0.000 0.863 447 N CB -0.065 38.417 38.487 -0.008 0.000 0.990 447 N HN 0.532 nan 8.380 nan 0.000 0.430 448 K N -0.562 119.819 120.400 -0.032 0.000 2.393 448 K HA 0.132 4.452 4.320 0.000 0.000 0.193 448 K C 0.214 176.736 176.600 -0.130 0.000 1.026 448 K CA 0.282 56.531 56.287 -0.064 0.000 1.064 448 K CB 0.363 32.843 32.500 -0.033 0.000 0.833 448 K HN 0.004 nan 8.250 nan 0.000 0.521 449 M N 0.924 120.488 119.600 -0.060 0.000 2.654 449 M HA 0.360 4.840 4.480 0.000 0.000 0.310 449 M C -0.573 175.663 176.300 -0.106 0.000 1.211 449 M CA -1.116 54.158 55.300 -0.043 0.000 0.947 449 M CB 0.663 33.347 32.600 0.141 0.000 1.647 449 M HN -0.139 nan 8.290 nan 0.000 0.481 450 F N 0.441 120.345 119.950 -0.078 0.000 2.394 450 F HA 0.316 4.844 4.527 0.000 0.000 0.340 450 F C 1.270 176.785 175.800 -0.475 0.000 1.105 450 F CA -0.169 57.742 58.000 -0.148 0.000 1.124 450 F CB 0.950 39.883 39.000 -0.111 0.000 1.145 450 F HN 0.622 nan 8.300 nan 0.000 0.505 451 S N 2.055 117.518 115.700 -0.396 0.000 2.617 451 S HA 0.070 4.540 4.470 0.000 0.000 0.259 451 S C 0.935 175.355 174.600 -0.299 0.000 1.301 451 S CA -0.730 56.988 58.200 -0.802 0.000 0.984 451 S CB 0.771 63.817 63.200 -0.257 0.000 0.954 451 S HN 0.648 nan 8.310 nan 0.000 0.572 452 Q N -0.156 119.507 119.800 -0.228 0.000 2.170 452 Q HA -0.069 4.271 4.340 0.000 0.000 0.203 452 Q C 2.462 178.457 176.000 -0.008 0.000 0.976 452 Q CA 1.311 57.066 55.803 -0.080 0.000 0.858 452 Q CB -1.104 27.604 28.738 -0.050 0.000 0.907 452 Q HN 0.830 nan 8.270 nan 0.000 0.433 453 c N 0.157 118.764 118.600 0.012 0.000 2.432 453 c HA -0.068 4.502 4.570 0.000 0.000 0.277 453 c C 2.990 177.126 174.090 0.077 0.000 1.249 453 c CA 0.865 57.226 56.329 0.052 0.000 1.725 453 c CB -0.946 41.608 42.510 0.074 0.000 2.028 453 c HN 0.470 nan 8.230 nan 0.000 0.477 454 S N 0.546 116.311 115.700 0.108 0.000 2.356 454 S HA -0.174 4.296 4.470 0.000 0.000 0.223 454 S C 1.874 176.560 174.600 0.143 0.000 1.032 454 S CA 1.344 59.640 58.200 0.161 0.000 1.005 454 S CB -0.259 63.151 63.200 0.350 0.000 0.867 454 S HN 0.628 nan 8.310 nan 0.000 0.449 455 K N 0.985 121.492 120.400 0.178 0.000 2.032 455 K HA -0.179 4.141 4.320 0.000 0.000 0.209 455 K C 2.975 179.708 176.600 0.221 0.000 1.048 455 K CA 1.627 58.091 56.287 0.296 0.000 0.927 455 K CB -0.594 32.006 32.500 0.166 0.000 0.712 455 K HN 0.481 nan 8.250 nan 0.000 0.441 456 Q N 0.939 120.806 119.800 0.112 0.000 2.061 456 Q HA -0.190 4.150 4.340 0.000 0.000 0.204 456 Q C 2.145 178.198 176.000 0.089 0.000 0.984 456 Q CA 2.394 58.247 55.803 0.083 0.000 0.846 456 Q CB -1.017 27.746 28.738 0.042 0.000 0.902 456 Q HN 0.378 nan 8.270 nan 0.000 0.421 457 S N 0.363 116.098 115.700 0.059 0.000 2.368 457 S HA -0.024 4.446 4.470 0.000 0.000 0.224 457 S C 2.102 176.686 174.600 -0.026 0.000 1.029 457 S CA 1.273 59.486 58.200 0.023 0.000 0.988 457 S CB -0.295 62.923 63.200 0.030 0.000 0.838 457 S HN 0.625 nan 8.310 nan 0.000 0.462 458 I N 0.228 120.760 120.570 -0.063 0.000 2.252 458 I HA -0.184 3.986 4.170 0.000 0.000 0.245 458 I C 2.282 178.223 176.117 -0.293 0.000 1.102 458 I CA 1.251 62.399 61.300 -0.253 0.000 1.385 458 I CB -0.413 37.228 38.000 -0.597 0.000 1.064 458 I HN 0.230 nan 8.210 nan 0.000 0.414 459 Y N 2.337 122.504 120.300 -0.221 0.000 2.114 459 Y HA -0.403 4.147 4.550 0.000 0.000 0.282 459 Y C 2.718 178.472 175.900 -0.243 0.000 1.165 459 Y CA 2.813 60.796 58.100 -0.194 0.000 1.148 459 Y CB -0.666 37.746 38.460 -0.080 0.000 0.972 459 Y HN 0.093 nan 8.280 nan 0.000 0.504 460 K N -0.533 119.770 120.400 -0.162 0.000 2.026 460 K HA -0.142 4.179 4.320 0.000 0.000 0.208 460 K C 2.051 178.489 176.600 -0.271 0.000 1.048 460 K CA 2.149 58.311 56.287 -0.209 0.000 0.929 460 K CB -1.726 30.726 32.500 -0.081 0.000 0.713 460 K HN 0.506 nan 8.250 nan 0.000 0.439 461 T N 1.079 115.486 114.554 -0.244 0.000 2.652 461 T HA -0.073 4.278 4.350 0.000 0.000 0.267 461 T C 2.057 176.517 174.700 -0.400 0.000 1.039 461 T CA 1.549 63.487 62.100 -0.269 0.000 1.153 461 T CB -0.339 68.396 68.868 -0.222 0.000 0.863 461 T HN 0.427 nan 8.240 nan 0.000 0.428 462 I N 1.598 121.880 120.570 -0.481 0.000 2.127 462 I HA -0.196 3.974 4.170 0.000 0.000 0.241 462 I C 3.288 179.086 176.117 -0.532 0.000 1.075 462 I CA 1.905 62.845 61.300 -0.599 0.000 1.334 462 I CB -0.856 36.774 38.000 -0.617 0.000 1.040 462 I HN 0.370 nan 8.210 nan 0.000 0.405 463 E N 0.704 120.567 120.200 -0.562 0.000 2.171 463 E HA -0.272 4.078 4.350 0.000 0.000 0.197 463 E C 2.142 178.545 176.600 -0.328 0.000 0.997 463 E CA 1.977 58.080 56.400 -0.495 0.000 0.810 463 E CB -0.828 28.459 29.700 -0.689 0.000 0.738 463 E HN 0.727 nan 8.360 nan 0.000 0.467 464 S N -1.577 113.934 115.700 -0.316 0.000 2.502 464 S HA 0.156 4.626 4.470 0.000 0.000 0.215 464 S C 1.686 176.140 174.600 -0.244 0.000 1.009 464 S CA 0.386 58.445 58.200 -0.235 0.000 0.908 464 S CB 0.418 63.504 63.200 -0.189 0.000 0.801 464 S HN 0.430 nan 8.310 nan 0.000 0.505 465 K N 0.712 120.901 120.400 -0.351 0.000 2.380 465 K HA 0.441 4.761 4.320 0.000 0.000 0.198 465 K C 2.001 178.274 176.600 -0.545 0.000 1.070 465 K CA 0.669 56.727 56.287 -0.381 0.000 1.040 465 K CB 0.238 32.516 32.500 -0.370 0.000 0.903 465 K HN 0.362 nan 8.250 nan 0.000 0.549 466 A N 1.908 124.317 122.820 -0.684 0.000 1.933 466 A HA -0.243 4.077 4.320 0.000 0.000 0.218 466 A C 2.423 179.892 177.584 -0.192 0.000 1.175 466 A CA 2.392 54.032 52.037 -0.663 0.000 0.628 466 A CB -0.729 18.058 19.000 -0.356 0.000 0.814 466 A HN 0.383 nan 8.150 nan 0.000 0.444 467 Q N -0.412 119.305 119.800 -0.139 0.000 2.172 467 Q HA -0.101 4.239 4.340 0.000 0.000 0.200 467 Q C 1.936 177.910 176.000 -0.043 0.000 0.964 467 Q CA 1.700 57.471 55.803 -0.053 0.000 0.855 467 Q CB -0.734 27.973 28.738 -0.051 0.000 0.918 467 Q HN 0.888 nan 8.270 nan 0.000 0.444 468 E N -0.800 119.352 120.200 -0.080 0.000 2.051 468 E HA -0.118 4.232 4.350 0.000 0.000 0.192 468 E C 1.770 178.368 176.600 -0.004 0.000 0.991 468 E CA 1.923 58.293 56.400 -0.051 0.000 0.799 468 E CB -0.032 29.623 29.700 -0.076 0.000 0.748 468 E HN 0.894 nan 8.360 nan 0.000 0.449 469 c N -1.437 117.187 118.600 0.040 0.000 4.260 469 c HA 0.435 5.005 4.570 0.000 0.000 0.363 469 c C 0.084 174.329 174.090 0.259 0.000 1.765 469 c CA -0.941 55.459 56.329 0.118 0.000 1.877 469 c CB -0.835 41.733 42.510 0.096 0.000 3.089 469 c HN 0.006 nan 8.230 nan 0.000 0.652 470 F N 3.263 123.200 119.950 -0.021 0.000 2.418 470 F HA 0.577 5.104 4.527 0.000 0.000 0.341 470 F C 0.793 176.602 175.800 0.015 0.000 1.120 470 F CA 0.293 58.298 58.000 0.008 0.000 1.232 470 F CB 0.489 39.521 39.000 0.054 0.000 1.175 470 F HN 0.376 nan 8.300 nan 0.000 0.569 471 Q N 0.301 120.191 119.800 0.151 0.000 2.572 471 Q HA 0.611 4.951 4.340 0.000 0.000 0.284 471 Q C -0.234 175.797 176.000 0.052 0.000 1.091 471 Q CA -0.988 54.861 55.803 0.077 0.000 0.840 471 Q CB 1.183 29.939 28.738 0.031 0.000 1.433 471 Q HN 0.676 nan 8.270 nan 0.000 0.471 472 E N 0.731 120.946 120.200 0.026 0.000 2.345 472 E HA 0.220 4.570 4.350 0.000 0.000 0.259 472 E C -0.307 176.288 176.600 -0.007 0.000 1.117 472 E CA -0.335 56.069 56.400 0.006 0.000 0.913 472 E CB 0.476 30.178 29.700 0.004 0.000 1.057 472 E HN 0.366 nan 8.360 nan 0.000 0.432 473 R N 0.000 120.490 120.500 -0.017 0.000 2.786 473 R HA 0.000 4.340 4.340 0.000 0.000 0.208 473 R CA 0.000 56.089 56.100 -0.019 0.000 0.921 473 R CB 0.000 30.288 30.300 -0.021 0.000 0.687 473 R HN 0.000 nan 8.270 nan 0.000 0.535