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 2zkc_1_A DATA FIRST_RESID 232 DATA SEQUENCE KPYNKIVSHL LVAEPEKIYA MPDPTVPDSD IKALTTLCDL ADRELVVIIG DATA SEQUENCE WAKHIPGFST LSLADQMSLL QSAWMEILIL GVVYRSLSFE DELVYADDYI DATA SEQUENCE MDEDQSKLAG LLDLNNAILQ LVKKYKSMKL EKEEFVTLKA IALANSDSMH DATA SEQUENCE IEDVEAVQKL QDVLHEALQD YEAGQHMEDP RRAGKMLMTL PLLRQTSTKA DATA SEQUENCE VQHFYNIKLE GKVPMHKLFL EMLEAKXC 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 232 K HA 0.000 nan 4.320 nan 0.000 0.191 232 K C 0.000 176.612 176.600 0.019 0.000 0.988 232 K CA 0.000 56.296 56.287 0.015 0.000 0.838 232 K CB 0.000 32.504 32.500 0.007 0.000 1.064 233 P HA 0.230 nan 4.420 nan 0.000 0.277 233 P C -0.255 177.052 177.300 0.011 0.000 1.240 233 P CA -0.381 62.714 63.100 -0.009 0.000 0.798 233 P CB 0.167 31.830 31.700 -0.062 0.000 0.979 234 Y N -0.617 119.715 120.300 0.052 0.000 2.578 234 Y HA 0.030 4.569 4.550 -0.018 0.000 0.339 234 Y C 0.842 176.809 175.900 0.111 0.000 1.231 234 Y CA -1.038 57.121 58.100 0.098 0.000 1.461 234 Y CB -0.105 38.467 38.460 0.186 0.000 1.323 234 Y HN 0.433 nan 8.280 nan 0.000 0.590 235 N N 2.786 121.714 118.700 0.380 0.000 1.614 235 N HA -0.271 4.459 4.740 -0.017 0.000 0.364 235 N C 0.843 176.490 175.510 0.227 0.000 1.227 235 N CA 0.788 54.002 53.050 0.273 0.000 0.769 235 N CB 0.407 39.070 38.487 0.294 0.000 0.982 235 N HN 0.873 nan 8.380 nan 0.000 0.526 236 K N 4.809 125.280 120.400 0.119 0.000 2.097 236 K HA 0.028 4.338 4.320 -0.017 0.000 0.205 236 K C 1.885 178.553 176.600 0.112 0.000 1.050 236 K CA 1.137 57.475 56.287 0.084 0.000 0.938 236 K CB -0.040 32.479 32.500 0.031 0.000 0.718 236 K HN 0.678 nan 8.250 nan 0.000 0.442 237 I N -0.158 120.472 120.570 0.100 0.000 2.226 237 I HA -0.269 3.891 4.170 -0.017 0.000 0.245 237 I C 1.926 178.121 176.117 0.129 0.000 1.100 237 I CA 0.879 62.241 61.300 0.103 0.000 1.374 237 I CB -0.174 37.865 38.000 0.065 0.000 1.057 237 I HN -0.059 nan 8.210 nan 0.000 0.413 238 V N 0.858 120.850 119.914 0.130 0.000 2.295 238 V HA -0.289 3.821 4.120 -0.017 0.000 0.246 238 V C 2.657 178.850 176.094 0.164 0.000 1.049 238 V CA 2.288 64.641 62.300 0.088 0.000 1.024 238 V CB -0.888 30.953 31.823 0.029 0.000 0.648 238 V HN 0.617 nan 8.190 nan 0.000 0.447 239 S N -0.236 115.616 115.700 0.253 0.000 2.382 239 S HA -0.318 4.142 4.470 -0.017 0.000 0.228 239 S C 1.966 176.641 174.600 0.126 0.000 1.027 239 S CA 1.924 60.239 58.200 0.191 0.000 0.991 239 S CB -0.716 62.530 63.200 0.075 0.000 0.823 239 S HN 0.760 nan 8.310 nan 0.000 0.469 240 H N 1.822 120.911 119.070 0.032 0.000 2.326 240 H HA 0.161 4.706 4.556 -0.018 0.000 0.301 240 H C 1.867 177.188 175.328 -0.012 0.000 1.081 240 H CA 1.900 57.949 56.048 0.002 0.000 1.334 240 H CB -0.521 29.242 29.762 0.002 0.000 1.385 240 H HN 0.359 nan 8.280 nan 0.000 0.504 241 L N -0.254 120.968 121.223 -0.001 0.000 2.131 241 L HA -0.168 4.162 4.340 -0.017 0.000 0.210 241 L C 2.492 179.327 176.870 -0.058 0.000 1.092 241 L CA 0.836 55.643 54.840 -0.055 0.000 0.759 241 L CB -0.414 41.647 42.059 0.002 0.000 0.903 241 L HN 0.312 nan 8.230 nan 0.000 0.435 242 L N -0.330 120.874 121.223 -0.033 0.000 2.017 242 L HA -0.191 4.139 4.340 -0.017 0.000 0.208 242 L C 2.582 179.423 176.870 -0.049 0.000 1.073 242 L CA 1.430 56.257 54.840 -0.022 0.000 0.745 242 L CB -0.610 41.470 42.059 0.035 0.000 0.894 242 L HN 0.275 nan 8.230 nan 0.000 0.432 243 V N -3.403 116.459 119.914 -0.086 0.000 2.809 243 V HA 0.018 4.128 4.120 -0.017 0.000 0.256 243 V C 2.226 178.200 176.094 -0.200 0.000 1.080 243 V CA 1.280 63.511 62.300 -0.116 0.000 1.102 243 V CB -0.792 30.973 31.823 -0.097 0.000 0.705 243 V HN 0.293 nan 8.190 nan 0.000 0.475 244 A N 0.279 122.925 122.820 -0.290 0.000 2.208 244 A HA 0.121 4.430 4.320 -0.017 0.000 0.209 244 A C 1.213 178.766 177.584 -0.052 0.000 1.161 244 A CA 0.435 52.251 52.037 -0.369 0.000 0.782 244 A CB -0.494 18.197 19.000 -0.514 0.000 0.816 244 A HN 0.625 nan 8.150 nan 0.000 0.477 245 E N 1.793 121.978 120.200 -0.024 0.000 2.415 245 E HA 0.236 4.576 4.350 -0.017 0.000 0.260 245 E C -2.374 174.216 176.600 -0.018 0.000 1.016 245 E CA -1.720 54.674 56.400 -0.011 0.000 0.924 245 E CB 0.183 29.865 29.700 -0.030 0.000 0.961 245 E HN 0.237 nan 8.360 nan 0.000 0.459 246 P HA 0.047 nan 4.420 nan 0.000 0.269 246 P C -0.645 176.638 177.300 -0.028 0.000 1.215 246 P CA -0.124 62.967 63.100 -0.016 0.000 0.780 246 P CB 0.500 32.177 31.700 -0.038 0.000 0.898 247 E N 1.446 121.637 120.200 -0.016 0.000 2.404 247 E HA 0.065 4.405 4.350 -0.017 0.000 0.261 247 E C 0.163 176.730 176.600 -0.055 0.000 1.074 247 E CA 0.048 56.433 56.400 -0.025 0.000 0.917 247 E CB 0.457 30.151 29.700 -0.009 0.000 0.965 247 E HN 0.327 nan 8.360 nan 0.000 0.433 248 K N 1.401 121.748 120.400 -0.088 0.000 2.319 248 K HA 0.255 4.565 4.320 -0.017 0.000 0.265 248 K C 0.561 177.027 176.600 -0.223 0.000 1.000 248 K CA -0.031 56.165 56.287 -0.151 0.000 0.943 248 K CB 0.375 32.766 32.500 -0.183 0.000 0.950 248 K HN 0.445 nan 8.250 nan 0.000 0.485 249 I N -1.633 118.801 120.570 -0.228 0.000 2.846 249 I HA 0.401 4.561 4.170 -0.017 0.000 0.307 249 I C -1.052 174.886 176.117 -0.299 0.000 1.053 249 I CA -1.217 59.953 61.300 -0.218 0.000 1.050 249 I CB 1.165 39.135 38.000 -0.051 0.000 1.239 249 I HN 0.361 nan 8.210 nan 0.000 0.439 250 Y N 1.990 122.295 120.300 0.008 0.000 2.352 250 Y HA 0.609 5.149 4.550 -0.017 0.000 0.326 250 Y C 1.243 177.139 175.900 -0.007 0.000 1.166 250 Y CA -0.102 58.006 58.100 0.013 0.000 1.182 250 Y CB 1.948 40.416 38.460 0.014 0.000 1.216 250 Y HN 0.723 nan 8.280 nan 0.000 0.474 251 A N 1.996 124.907 122.820 0.151 0.000 1.930 251 A HA 0.001 4.311 4.320 -0.017 0.000 0.215 251 A C 0.962 178.540 177.584 -0.010 0.000 1.176 251 A CA 0.445 52.483 52.037 0.002 0.000 0.632 251 A CB -0.623 18.316 19.000 -0.102 0.000 0.819 251 A HN 0.941 nan 8.150 nan 0.000 0.445 252 M N -0.101 119.539 119.600 0.066 0.000 2.516 252 M HA -0.105 4.365 4.480 -0.017 0.000 0.183 252 M C -2.320 173.975 176.300 -0.009 0.000 0.928 252 M CA 0.048 55.368 55.300 0.033 0.000 0.573 252 M CB -1.419 31.192 32.600 0.020 0.000 1.126 252 M HN 0.284 nan 8.290 nan 0.000 0.859 253 P HA 0.011 nan 4.420 nan 0.000 0.266 253 P C -0.299 177.011 177.300 0.016 0.000 1.195 253 P CA 0.139 63.236 63.100 -0.007 0.000 0.768 253 P CB 0.475 32.242 31.700 0.111 0.000 0.838 254 D N 4.366 124.768 120.400 0.002 0.000 2.363 254 D HA 0.011 4.641 4.640 -0.017 0.000 0.263 254 D C -1.189 175.121 176.300 0.017 0.000 1.258 254 D CA -1.732 52.271 54.000 0.006 0.000 0.907 254 D CB 0.591 41.390 40.800 -0.001 0.000 1.107 254 D HN 0.225 nan 8.370 nan 0.000 0.495 255 P HA -0.061 nan 4.420 nan 0.000 0.237 255 P C 0.962 178.271 177.300 0.014 0.000 1.178 255 P CA 0.634 63.745 63.100 0.019 0.000 0.766 255 P CB 0.041 31.749 31.700 0.014 0.000 0.876 256 T N -3.734 110.826 114.554 0.010 0.000 3.081 256 T HA 0.135 4.475 4.350 -0.017 0.000 0.250 256 T C 0.682 175.387 174.700 0.008 0.000 1.100 256 T CA -0.042 62.063 62.100 0.007 0.000 1.038 256 T CB -0.470 68.400 68.868 0.004 0.000 0.962 256 T HN -0.197 nan 8.240 nan 0.000 0.516 257 V N 3.595 123.516 119.914 0.010 0.000 2.427 257 V HA 0.431 4.541 4.120 -0.017 0.000 0.286 257 V C -2.302 173.801 176.094 0.015 0.000 1.034 257 V CA -2.248 60.057 62.300 0.010 0.000 0.893 257 V CB 1.377 33.204 31.823 0.007 0.000 0.982 257 V HN 0.244 nan 8.190 nan 0.000 0.452 258 P HA 0.142 nan 4.420 nan 0.000 0.268 258 P C -0.649 176.663 177.300 0.020 0.000 1.205 258 P CA -0.353 62.756 63.100 0.015 0.000 0.771 258 P CB 0.349 32.055 31.700 0.010 0.000 0.858 259 D N 0.936 121.351 120.400 0.025 0.000 2.455 259 D HA 0.247 4.877 4.640 -0.017 0.000 0.241 259 D C 0.448 176.763 176.300 0.026 0.000 1.138 259 D CA 0.945 54.964 54.000 0.032 0.000 0.877 259 D CB 0.178 40.997 40.800 0.031 0.000 1.187 259 D HN 0.425 nan 8.370 nan 0.000 0.451 260 S N 0.293 116.012 115.700 0.031 0.000 2.615 260 S HA 0.193 4.653 4.470 -0.017 0.000 0.268 260 S C 0.481 175.100 174.600 0.032 0.000 1.146 260 S CA -0.745 57.470 58.200 0.024 0.000 0.818 260 S CB 1.405 64.615 63.200 0.016 0.000 1.111 260 S HN 0.276 nan 8.310 nan 0.000 0.465 261 D N 1.147 121.563 120.400 0.026 0.000 2.149 261 D HA -0.159 4.471 4.640 -0.017 0.000 0.198 261 D C 1.822 178.141 176.300 0.030 0.000 0.990 261 D CA 1.177 55.196 54.000 0.032 0.000 0.839 261 D CB -0.475 40.340 40.800 0.024 0.000 0.948 261 D HN 0.449 nan 8.370 nan 0.000 0.460 262 I N 0.931 121.511 120.570 0.017 0.000 2.179 262 I HA -0.201 3.959 4.170 -0.017 0.000 0.242 262 I C 2.509 178.630 176.117 0.006 0.000 1.088 262 I CA 1.004 62.309 61.300 0.008 0.000 1.357 262 I CB -0.998 37.001 38.000 -0.002 0.000 1.051 262 I HN 0.151 nan 8.210 nan 0.000 0.409 263 K N 1.165 121.573 120.400 0.013 0.000 2.032 263 K HA -0.175 4.135 4.320 -0.017 0.000 0.209 263 K C 2.223 178.832 176.600 0.016 0.000 1.048 263 K CA 1.703 57.997 56.287 0.012 0.000 0.927 263 K CB 0.009 32.526 32.500 0.029 0.000 0.712 263 K HN 0.248 nan 8.250 nan 0.000 0.441 264 A N 1.262 124.116 122.820 0.058 0.000 1.873 264 A HA -0.112 4.198 4.320 -0.017 0.000 0.215 264 A C 2.139 179.739 177.584 0.027 0.000 1.186 264 A CA 1.310 53.408 52.037 0.103 0.000 0.616 264 A CB -0.621 18.463 19.000 0.140 0.000 0.823 264 A HN 0.315 nan 8.150 nan 0.000 0.442 265 L N -0.728 120.523 121.223 0.047 0.000 2.083 265 L HA -0.147 4.183 4.340 -0.017 0.000 0.209 265 L C 2.756 179.618 176.870 -0.013 0.000 1.083 265 L CA 1.661 56.547 54.840 0.077 0.000 0.752 265 L CB -0.880 41.253 42.059 0.123 0.000 0.899 265 L HN 0.334 nan 8.230 nan 0.000 0.433 266 T N -1.215 113.311 114.554 -0.046 0.000 2.746 266 T HA -0.172 4.168 4.350 -0.017 0.000 0.267 266 T C 1.927 176.536 174.700 -0.151 0.000 1.039 266 T CA 1.913 63.956 62.100 -0.094 0.000 1.142 266 T CB -0.267 68.557 68.868 -0.073 0.000 0.866 266 T HN 0.338 nan 8.240 nan 0.000 0.444 267 T N 2.432 116.880 114.554 -0.177 0.000 2.708 267 T HA 0.034 4.374 4.350 -0.017 0.000 0.266 267 T C 1.994 176.480 174.700 -0.357 0.000 1.037 267 T CA 0.899 62.825 62.100 -0.290 0.000 1.146 267 T CB -0.452 68.145 68.868 -0.451 0.000 0.865 267 T HN 0.234 nan 8.240 nan 0.000 0.435 268 L N 0.322 121.337 121.223 -0.346 0.000 2.056 268 L HA -0.101 4.229 4.340 -0.017 0.000 0.207 268 L C 2.857 179.508 176.870 -0.365 0.000 1.078 268 L CA 0.984 55.613 54.840 -0.352 0.000 0.749 268 L CB -0.602 41.281 42.059 -0.293 0.000 0.901 268 L HN 0.377 nan 8.230 nan 0.000 0.433 269 C N -0.653 118.406 119.300 -0.402 0.000 2.435 269 C HA -0.164 4.286 4.460 -0.017 0.000 0.279 269 C C 2.552 177.230 174.990 -0.519 0.000 1.321 269 C CA 0.552 59.144 59.018 -0.710 0.000 1.752 269 C CB -0.761 26.565 27.740 -0.691 0.000 1.959 269 C HN 0.582 nan 8.230 nan 0.000 0.500 270 D N 0.662 120.902 120.400 -0.266 0.000 2.117 270 D HA -0.135 4.495 4.640 -0.017 0.000 0.198 270 D C 2.106 178.337 176.300 -0.114 0.000 0.982 270 D CA 1.083 55.029 54.000 -0.090 0.000 0.828 270 D CB -0.122 40.659 40.800 -0.032 0.000 0.967 270 D HN 0.360 nan 8.370 nan 0.000 0.464 271 L N 1.407 122.534 121.223 -0.160 0.000 2.017 271 L HA -0.082 4.248 4.340 -0.017 0.000 0.208 271 L C 2.458 179.283 176.870 -0.076 0.000 1.073 271 L CA 2.316 57.090 54.840 -0.110 0.000 0.745 271 L CB -1.036 40.948 42.059 -0.124 0.000 0.894 271 L HN 0.037 nan 8.230 nan 0.000 0.432 272 A N -0.726 122.022 122.820 -0.120 0.000 1.917 272 A HA -0.335 3.974 4.320 -0.017 0.000 0.219 272 A C 2.098 179.710 177.584 0.047 0.000 1.182 272 A CA 2.145 54.177 52.037 -0.008 0.000 0.633 272 A CB -1.206 17.782 19.000 -0.020 0.000 0.819 272 A HN 0.623 nan 8.150 nan 0.000 0.448 273 D N -1.018 119.364 120.400 -0.030 0.000 2.123 273 D HA -0.157 4.472 4.640 -0.017 0.000 0.196 273 D C 2.217 178.522 176.300 0.008 0.000 0.992 273 D CA 1.534 55.560 54.000 0.043 0.000 0.833 273 D CB -0.074 40.756 40.800 0.049 0.000 0.954 273 D HN 0.464 nan 8.370 nan 0.000 0.455 274 R N 0.020 120.507 120.500 -0.021 0.000 2.090 274 R HA -0.016 4.314 4.340 -0.017 0.000 0.228 274 R C 2.309 178.611 176.300 0.003 0.000 1.110 274 R CA 1.024 57.111 56.100 -0.022 0.000 0.973 274 R CB -0.141 30.139 30.300 -0.033 0.000 0.869 274 R HN 0.361 nan 8.270 nan 0.000 0.440 275 E N 0.809 121.019 120.200 0.017 0.000 2.150 275 E HA -0.158 4.182 4.350 -0.017 0.000 0.193 275 E C 2.042 178.673 176.600 0.052 0.000 0.985 275 E CA 0.823 57.240 56.400 0.030 0.000 0.814 275 E CB -0.050 29.677 29.700 0.044 0.000 0.752 275 E HN 0.304 nan 8.360 nan 0.000 0.466 276 L N 0.522 121.787 121.223 0.070 0.000 2.079 276 L HA -0.200 4.130 4.340 -0.017 0.000 0.210 276 L C 2.473 179.374 176.870 0.051 0.000 1.081 276 L CA 0.768 55.649 54.840 0.067 0.000 0.752 276 L CB -0.402 41.666 42.059 0.015 0.000 0.896 276 L HN 0.037 nan 8.230 nan 0.000 0.433 277 V N -0.198 119.735 119.914 0.032 0.000 2.343 277 V HA -0.244 3.866 4.120 -0.017 0.000 0.247 277 V C 2.489 178.617 176.094 0.056 0.000 1.051 277 V CA 1.847 64.167 62.300 0.033 0.000 1.036 277 V CB -0.428 31.403 31.823 0.013 0.000 0.654 277 V HN 0.478 nan 8.190 nan 0.000 0.451 278 V N -1.653 118.293 119.914 0.053 0.000 2.548 278 V HA -0.153 3.957 4.120 -0.017 0.000 0.249 278 V C 2.134 178.300 176.094 0.120 0.000 1.055 278 V CA 1.730 64.072 62.300 0.070 0.000 1.065 278 V CB -0.762 31.082 31.823 0.034 0.000 0.681 278 V HN 0.431 nan 8.190 nan 0.000 0.462 279 I N 0.249 120.882 120.570 0.104 0.000 2.226 279 I HA -0.186 3.974 4.170 -0.017 0.000 0.245 279 I C 2.559 178.841 176.117 0.275 0.000 1.100 279 I CA 2.141 63.553 61.300 0.187 0.000 1.374 279 I CB -0.301 37.776 38.000 0.130 0.000 1.057 279 I HN 0.244 nan 8.210 nan 0.000 0.413 280 I N 0.595 121.263 120.570 0.164 0.000 2.163 280 I HA -0.242 3.918 4.170 -0.017 0.000 0.243 280 I C 2.662 178.843 176.117 0.107 0.000 1.085 280 I CA 1.725 63.100 61.300 0.125 0.000 1.347 280 I CB -0.935 37.121 38.000 0.093 0.000 1.044 280 I HN 0.273 nan 8.210 nan 0.000 0.408 281 G N 0.020 108.892 108.800 0.119 0.000 2.422 281 G HA2 -0.309 3.641 3.960 -0.017 0.000 0.218 281 G HA3 -0.309 3.641 3.960 -0.017 0.000 0.218 281 G C 1.414 176.402 174.900 0.147 0.000 1.146 281 G CA 0.608 45.771 45.100 0.105 0.000 0.769 281 G HN 0.578 nan 8.290 nan 0.000 0.547 282 W N 1.834 123.143 121.300 0.015 0.000 2.381 282 W HA 0.144 4.795 4.660 -0.015 0.000 0.301 282 W C 2.536 179.039 176.519 -0.027 0.000 1.205 282 W CA 1.851 59.229 57.345 0.055 0.000 1.285 282 W CB -0.197 29.251 29.460 -0.019 0.000 1.133 282 W HN 0.214 nan 8.180 nan 0.000 0.521 283 A N 0.529 123.142 122.820 -0.344 0.000 2.019 283 A HA -0.148 4.162 4.320 -0.017 0.000 0.219 283 A C 1.790 178.970 177.584 -0.673 0.000 1.164 283 A CA 1.568 53.025 52.037 -0.967 0.000 0.644 283 A CB -0.498 17.847 19.000 -1.093 0.000 0.805 283 A HN 0.216 nan 8.150 nan 0.000 0.449 284 K N -0.779 119.432 120.400 -0.315 0.000 2.374 284 K HA 0.118 4.428 4.320 -0.017 0.000 0.196 284 K C 0.610 177.062 176.600 -0.248 0.000 1.023 284 K CA 0.369 56.751 56.287 0.159 0.000 1.103 284 K CB -0.279 32.184 32.500 -0.061 0.000 0.848 284 K HN 0.723 nan 8.250 nan 0.000 0.528 285 H N 0.087 119.042 119.070 -0.193 0.000 2.547 285 H HA 0.168 4.717 4.556 -0.012 0.000 0.272 285 H C 0.351 175.641 175.328 -0.063 0.000 0.989 285 H CA 0.063 56.053 56.048 -0.096 0.000 1.214 285 H CB 0.120 29.753 29.762 -0.215 0.000 1.389 285 H HN -0.004 nan 8.280 nan 0.000 0.577 286 I N 4.133 124.596 120.570 -0.179 0.000 2.517 286 I HA 0.056 4.216 4.170 -0.017 0.000 0.285 286 I C -2.003 174.117 176.117 0.006 0.000 1.106 286 I CA -2.090 59.121 61.300 -0.149 0.000 1.402 286 I CB 0.744 38.526 38.000 -0.363 0.000 1.399 286 I HN -0.075 nan 8.210 nan 0.000 0.535 287 P HA -0.016 nan 4.420 nan 0.000 0.260 287 P C 0.861 178.176 177.300 0.025 0.000 1.185 287 P CA 0.752 63.853 63.100 0.001 0.000 0.763 287 P CB 0.730 32.409 31.700 -0.034 0.000 0.776 288 G N 3.359 112.174 108.800 0.024 0.000 2.258 288 G HA2 -0.378 3.572 3.960 -0.017 0.000 0.233 288 G HA3 -0.378 3.572 3.960 -0.017 0.000 0.233 288 G C 0.687 175.605 174.900 0.029 0.000 1.006 288 G CA 0.196 45.307 45.100 0.018 0.000 0.620 288 G HN 0.466 nan 8.290 nan 0.000 0.511 289 F N 2.527 122.434 119.950 -0.071 0.000 2.095 289 F HA 0.066 4.588 4.527 -0.009 0.000 0.298 289 F C 2.546 178.308 175.800 -0.065 0.000 1.104 289 F CA 2.571 60.526 58.000 -0.077 0.000 1.232 289 F CB -0.151 38.776 39.000 -0.122 0.000 0.987 289 F HN 0.165 nan 8.300 nan 0.000 0.475 290 S N -0.892 114.817 115.700 0.015 0.000 2.515 290 S HA -0.095 4.365 4.470 -0.017 0.000 0.231 290 S C 1.658 176.191 174.600 -0.111 0.000 0.987 290 S CA 1.230 59.396 58.200 -0.057 0.000 0.936 290 S CB -0.391 62.816 63.200 0.012 0.000 0.766 290 S HN 0.442 nan 8.310 nan 0.000 0.528 291 T N 2.118 116.609 114.554 -0.106 0.000 3.067 291 T HA 0.219 4.559 4.350 -0.017 0.000 0.261 291 T C 0.646 175.268 174.700 -0.129 0.000 1.110 291 T CA 0.227 62.271 62.100 -0.094 0.000 1.113 291 T CB -0.114 68.717 68.868 -0.062 0.000 0.917 291 T HN 0.256 nan 8.240 nan 0.000 0.499 292 L N 2.447 123.543 121.223 -0.212 0.000 2.473 292 L HA 0.215 4.545 4.340 -0.017 0.000 0.268 292 L C 1.111 177.867 176.870 -0.191 0.000 1.215 292 L CA -0.730 53.976 54.840 -0.223 0.000 0.823 292 L CB 0.171 42.017 42.059 -0.355 0.000 1.099 292 L HN 0.219 nan 8.230 nan 0.000 0.483 293 S N 1.431 117.049 115.700 -0.137 0.000 2.566 293 S HA 0.026 4.486 4.470 -0.017 0.000 0.280 293 S C 1.203 175.729 174.600 -0.125 0.000 1.343 293 S CA -0.690 57.448 58.200 -0.105 0.000 1.036 293 S CB 0.597 63.755 63.200 -0.070 0.000 0.866 293 S HN 0.492 nan 8.310 nan 0.000 0.526 294 L N 1.697 122.867 121.223 -0.088 0.000 2.131 294 L HA -0.101 4.229 4.340 -0.017 0.000 0.210 294 L C 2.931 179.768 176.870 -0.055 0.000 1.092 294 L CA 2.120 56.917 54.840 -0.072 0.000 0.759 294 L CB -2.400 39.634 42.059 -0.041 0.000 0.903 294 L HN 0.997 nan 8.230 nan 0.000 0.435 295 A N -0.067 122.725 122.820 -0.047 0.000 1.883 295 A HA -0.226 4.084 4.320 -0.017 0.000 0.217 295 A C 2.011 179.581 177.584 -0.023 0.000 1.186 295 A CA 1.969 53.989 52.037 -0.028 0.000 0.624 295 A CB -0.480 18.506 19.000 -0.023 0.000 0.822 295 A HN 0.334 nan 8.150 nan 0.000 0.444 296 D N -0.676 119.691 120.400 -0.054 0.000 2.144 296 D HA -0.104 4.526 4.640 -0.017 0.000 0.200 296 D C 2.251 178.499 176.300 -0.086 0.000 0.978 296 D CA 1.220 55.186 54.000 -0.057 0.000 0.833 296 D CB -0.404 40.343 40.800 -0.087 0.000 0.961 296 D HN 0.603 nan 8.370 nan 0.000 0.470 297 Q N -0.197 119.482 119.800 -0.201 0.000 2.045 297 Q HA -0.146 4.184 4.340 -0.017 0.000 0.206 297 Q C 2.327 178.400 176.000 0.122 0.000 0.991 297 Q CA 1.224 56.885 55.803 -0.237 0.000 0.851 297 Q CB -0.137 28.410 28.738 -0.319 0.000 0.911 297 Q HN 0.331 nan 8.270 nan 0.000 0.418 298 M N -0.168 119.474 119.600 0.070 0.000 2.117 298 M HA -0.175 4.295 4.480 -0.017 0.000 0.262 298 M C 2.344 178.715 176.300 0.118 0.000 1.065 298 M CA 1.154 56.511 55.300 0.096 0.000 1.114 298 M CB -0.114 32.512 32.600 0.043 0.000 1.361 298 M HN 0.099 nan 8.290 nan 0.000 0.408 299 S N 0.870 116.630 115.700 0.100 0.000 2.356 299 S HA -0.093 4.367 4.470 -0.017 0.000 0.223 299 S C 1.833 176.532 174.600 0.164 0.000 1.032 299 S CA 1.152 59.430 58.200 0.131 0.000 1.005 299 S CB -0.398 62.874 63.200 0.121 0.000 0.867 299 S HN 0.375 nan 8.310 nan 0.000 0.449 300 L N 0.889 122.218 121.223 0.178 0.000 2.017 300 L HA -0.118 4.212 4.340 -0.017 0.000 0.208 300 L C 2.291 179.309 176.870 0.248 0.000 1.073 300 L CA 1.126 56.098 54.840 0.220 0.000 0.745 300 L CB -0.616 41.631 42.059 0.313 0.000 0.894 300 L HN 0.281 nan 8.230 nan 0.000 0.432 301 L N -0.779 120.612 121.223 0.280 0.000 2.046 301 L HA -0.241 4.089 4.340 -0.017 0.000 0.208 301 L C 2.688 179.752 176.870 0.323 0.000 1.077 301 L CA 1.331 56.336 54.840 0.275 0.000 0.747 301 L CB -0.475 41.729 42.059 0.243 0.000 0.896 301 L HN 0.324 nan 8.230 nan 0.000 0.432 302 Q N -0.580 119.380 119.800 0.267 0.000 2.224 302 Q HA -0.148 4.182 4.340 -0.017 0.000 0.203 302 Q C 2.345 178.599 176.000 0.425 0.000 0.970 302 Q CA 1.709 57.703 55.803 0.318 0.000 0.865 302 Q CB -0.023 28.822 28.738 0.179 0.000 0.922 302 Q HN 0.627 nan 8.270 nan 0.000 0.445 303 S N -0.272 115.594 115.700 0.275 0.000 2.439 303 S HA 0.117 4.577 4.470 -0.017 0.000 0.224 303 S C 1.888 176.544 174.600 0.094 0.000 1.029 303 S CA 0.480 58.782 58.200 0.170 0.000 0.946 303 S CB 0.189 63.458 63.200 0.116 0.000 0.797 303 S HN 0.321 nan 8.310 nan 0.000 0.504 304 A N 1.477 124.386 122.820 0.149 0.000 2.220 304 A HA 0.241 4.551 4.320 -0.017 0.000 0.211 304 A C 1.808 179.416 177.584 0.041 0.000 1.176 304 A CA 0.140 52.220 52.037 0.072 0.000 0.834 304 A CB -0.855 18.218 19.000 0.121 0.000 0.868 304 A HN 0.811 nan 8.150 nan 0.000 0.488 305 W N -0.743 120.595 121.300 0.063 0.000 2.338 305 W HA -0.251 4.399 4.660 -0.016 0.000 0.304 305 W C 1.495 178.044 176.519 0.050 0.000 1.212 305 W CA 1.653 59.032 57.345 0.057 0.000 1.264 305 W CB -1.130 28.363 29.460 0.054 0.000 1.142 305 W HN 0.350 nan 8.180 nan 0.000 0.512 306 M N 1.885 120.935 119.600 -0.917 0.000 2.132 306 M HA -0.115 4.354 4.480 -0.017 0.000 0.263 306 M C 2.092 178.226 176.300 -0.276 0.000 1.065 306 M CA 2.094 56.935 55.300 -0.766 0.000 1.122 306 M CB -0.670 31.306 32.600 -1.041 0.000 1.365 306 M HN 0.031 nan 8.290 nan 0.000 0.411 307 E N -0.214 119.859 120.200 -0.210 0.000 2.077 307 E HA -0.187 4.153 4.350 -0.017 0.000 0.193 307 E C 1.972 178.556 176.600 -0.027 0.000 0.989 307 E CA 1.765 58.117 56.400 -0.080 0.000 0.800 307 E CB -0.318 29.353 29.700 -0.049 0.000 0.746 307 E HN 0.575 nan 8.360 nan 0.000 0.452 308 I N 0.772 121.331 120.570 -0.019 0.000 2.252 308 I HA -0.267 3.892 4.170 -0.017 0.000 0.245 308 I C 2.270 178.377 176.117 -0.017 0.000 1.102 308 I CA 0.854 62.134 61.300 -0.034 0.000 1.385 308 I CB -0.166 37.814 38.000 -0.033 0.000 1.064 308 I HN 0.112 nan 8.210 nan 0.000 0.414 309 L N 0.367 121.609 121.223 0.032 0.000 2.017 309 L HA -0.236 4.094 4.340 -0.017 0.000 0.208 309 L C 2.547 179.446 176.870 0.048 0.000 1.073 309 L CA 1.621 56.500 54.840 0.065 0.000 0.745 309 L CB -0.454 41.689 42.059 0.140 0.000 0.894 309 L HN 0.226 nan 8.230 nan 0.000 0.432 310 I N -0.745 119.843 120.570 0.031 0.000 2.226 310 I HA -0.301 3.859 4.170 -0.017 0.000 0.245 310 I C 2.447 178.595 176.117 0.052 0.000 1.100 310 I CA 0.879 62.200 61.300 0.034 0.000 1.374 310 I CB -0.172 37.843 38.000 0.025 0.000 1.057 310 I HN 0.216 nan 8.210 nan 0.000 0.413 311 L N 1.181 122.457 121.223 0.088 0.000 2.131 311 L HA -0.099 4.231 4.340 -0.017 0.000 0.210 311 L C 2.321 179.328 176.870 0.228 0.000 1.092 311 L CA 1.956 56.901 54.840 0.176 0.000 0.759 311 L CB -1.229 40.937 42.059 0.179 0.000 0.903 311 L HN 0.196 nan 8.230 nan 0.000 0.435 312 G N -1.275 107.632 108.800 0.177 0.000 2.480 312 G HA2 -0.223 3.727 3.960 -0.017 0.000 0.216 312 G HA3 -0.223 3.727 3.960 -0.017 0.000 0.216 312 G C 1.572 176.438 174.900 -0.056 0.000 1.200 312 G CA 1.142 46.307 45.100 0.108 0.000 0.782 312 G HN 0.294 nan 8.290 nan 0.000 0.554 313 V N 0.584 120.441 119.914 -0.095 0.000 2.287 313 V HA -0.213 3.897 4.120 -0.017 0.000 0.248 313 V C 3.063 179.021 176.094 -0.226 0.000 1.053 313 V CA 1.660 63.812 62.300 -0.247 0.000 1.027 313 V CB -0.718 30.842 31.823 -0.438 0.000 0.646 313 V HN 0.240 nan 8.190 nan 0.000 0.447 314 V N -0.898 118.944 119.914 -0.120 0.000 2.252 314 V HA -0.355 3.755 4.120 -0.017 0.000 0.249 314 V C 2.218 178.234 176.094 -0.131 0.000 1.056 314 V CA 2.795 65.058 62.300 -0.061 0.000 1.022 314 V CB -0.824 31.058 31.823 0.098 0.000 0.641 314 V HN 0.653 nan 8.190 nan 0.000 0.445 315 Y N 1.112 121.206 120.300 -0.344 0.000 2.181 315 Y HA -0.206 4.334 4.550 -0.016 0.000 0.288 315 Y C 2.673 178.337 175.900 -0.394 0.000 1.146 315 Y CA 1.743 59.506 58.100 -0.561 0.000 1.164 315 Y CB -0.237 37.398 38.460 -1.376 0.000 0.982 315 Y HN 0.112 nan 8.280 nan 0.000 0.515 316 R N -0.860 119.433 120.500 -0.345 0.000 2.237 316 R HA -0.057 4.273 4.340 -0.017 0.000 0.219 316 R C 1.781 177.896 176.300 -0.308 0.000 1.080 316 R CA 1.160 57.075 56.100 -0.308 0.000 0.995 316 R CB -0.188 29.972 30.300 -0.234 0.000 0.875 316 R HN 0.198 nan 8.270 nan 0.000 0.462 317 S N 0.524 116.048 115.700 -0.294 0.000 2.556 317 S HA 0.163 4.623 4.470 -0.017 0.000 0.216 317 S C 1.592 176.176 174.600 -0.027 0.000 0.970 317 S CA -0.089 57.984 58.200 -0.211 0.000 0.912 317 S CB 0.243 63.306 63.200 -0.228 0.000 0.790 317 S HN 0.205 nan 8.310 nan 0.000 0.504 318 L N 0.936 122.074 121.223 -0.141 0.000 2.131 318 L HA -0.042 4.288 4.340 -0.017 0.000 0.210 318 L C 1.805 178.655 176.870 -0.034 0.000 1.092 318 L CA 0.935 55.705 54.840 -0.117 0.000 0.759 318 L CB -0.373 41.524 42.059 -0.269 0.000 0.903 318 L HN 0.234 nan 8.230 nan 0.000 0.435 319 S N -1.206 114.509 115.700 0.025 0.000 2.593 319 S HA 0.190 4.650 4.470 -0.017 0.000 0.217 319 S C 0.282 174.773 174.600 -0.181 0.000 0.966 319 S CA 0.008 58.159 58.200 -0.082 0.000 0.914 319 S CB -0.083 63.017 63.200 -0.167 0.000 0.776 319 S HN 0.087 nan 8.310 nan 0.000 0.523 320 F N 1.657 121.547 119.950 -0.099 0.000 2.509 320 F HA 0.459 4.976 4.527 -0.016 0.000 0.334 320 F C 0.529 176.291 175.800 -0.062 0.000 1.060 320 F CA -1.109 56.846 58.000 -0.075 0.000 0.997 320 F CB 1.068 40.020 39.000 -0.080 0.000 1.271 320 F HN -0.131 nan 8.300 nan 0.000 0.488 321 E N 0.888 121.165 120.200 0.129 0.000 2.185 321 E HA 0.172 4.512 4.350 -0.017 0.000 0.261 321 E C -1.251 175.386 176.600 0.062 0.000 0.879 321 E CA -0.467 55.969 56.400 0.059 0.000 0.756 321 E CB 1.276 30.985 29.700 0.015 0.000 1.152 321 E HN 0.568 nan 8.360 nan 0.000 0.416 322 D N 1.966 122.390 120.400 0.040 0.000 2.911 322 D HA -0.186 4.444 4.640 -0.017 0.000 0.227 322 D C -0.498 175.817 176.300 0.026 0.000 1.164 322 D CA 1.357 55.372 54.000 0.025 0.000 0.782 322 D CB -0.738 40.073 40.800 0.018 0.000 1.094 322 D HN 0.559 nan 8.370 nan 0.000 0.425 323 E N -0.436 119.784 120.200 0.033 0.000 2.317 323 E HA 0.617 4.957 4.350 -0.017 0.000 0.270 323 E C -0.129 176.411 176.600 -0.100 0.000 0.885 323 E CA -0.809 55.588 56.400 -0.006 0.000 0.760 323 E CB 2.121 31.844 29.700 0.039 0.000 1.227 323 E HN -0.004 nan 8.360 nan 0.000 0.434 324 L N 2.244 123.387 121.223 -0.133 0.000 2.305 324 L HA 0.359 4.689 4.340 -0.017 0.000 0.284 324 L C -0.457 176.205 176.870 -0.346 0.000 1.013 324 L CA -0.971 53.709 54.840 -0.267 0.000 0.819 324 L CB 1.590 43.502 42.059 -0.245 0.000 1.227 324 L HN 0.313 nan 8.230 nan 0.000 0.417 325 V N 4.363 123.983 119.914 -0.490 0.000 2.162 325 V HA 0.014 4.124 4.120 -0.017 0.000 0.255 325 V C 0.693 176.603 176.094 -0.308 0.000 1.304 325 V CA -0.057 61.976 62.300 -0.445 0.000 1.198 325 V CB -0.661 30.770 31.823 -0.652 0.000 1.333 325 V HN 0.653 nan 8.190 nan 0.000 0.493 326 Y N 2.277 122.540 120.300 -0.061 0.000 2.181 326 Y HA 0.080 4.619 4.550 -0.018 0.000 0.288 326 Y C 1.414 177.310 175.900 -0.006 0.000 1.146 326 Y CA 1.483 59.591 58.100 0.013 0.000 1.164 326 Y CB 0.201 38.743 38.460 0.137 0.000 0.982 326 Y HN 0.629 nan 8.280 nan 0.000 0.515 327 A N -1.384 121.526 122.820 0.151 0.000 2.602 327 A HA 0.371 4.681 4.320 -0.017 0.000 0.290 327 A C -0.085 177.518 177.584 0.033 0.000 1.114 327 A CA -0.457 51.613 52.037 0.054 0.000 0.683 327 A CB 0.399 19.457 19.000 0.095 0.000 1.281 327 A HN -0.001 nan 8.150 nan 0.000 0.416 328 D N 0.590 120.988 120.400 -0.002 0.000 2.182 328 D HA -0.120 4.510 4.640 -0.017 0.000 0.201 328 D C 0.728 177.101 176.300 0.121 0.000 0.986 328 D CA 2.089 56.117 54.000 0.046 0.000 0.847 328 D CB 0.076 40.914 40.800 0.064 0.000 0.942 328 D HN 0.672 nan 8.370 nan 0.000 0.467 329 D N -1.740 118.778 120.400 0.197 0.000 2.388 329 D HA -0.071 4.559 4.640 -0.017 0.000 0.221 329 D C -0.479 175.980 176.300 0.265 0.000 1.133 329 D CA -0.459 53.670 54.000 0.216 0.000 0.831 329 D CB -0.551 40.403 40.800 0.257 0.000 0.962 329 D HN 0.142 nan 8.370 nan 0.000 0.502 330 Y N 0.645 120.978 120.300 0.056 0.000 2.441 330 Y HA 0.360 4.900 4.550 -0.016 0.000 0.345 330 Y C -1.436 174.503 175.900 0.066 0.000 1.129 330 Y CA -0.827 57.307 58.100 0.058 0.000 1.333 330 Y CB 0.582 39.079 38.460 0.063 0.000 1.104 330 Y HN -0.134 nan 8.280 nan 0.000 0.551 331 I N 5.670 126.137 120.570 -0.171 0.000 2.382 331 I HA 0.414 4.574 4.170 -0.017 0.000 0.286 331 I C -0.571 175.441 176.117 -0.175 0.000 1.002 331 I CA -0.639 60.575 61.300 -0.144 0.000 1.135 331 I CB 1.490 39.397 38.000 -0.156 0.000 1.288 331 I HN 0.407 nan 8.210 nan 0.000 0.448 332 M N 5.940 125.500 119.600 -0.065 0.000 2.113 332 M HA 0.258 4.727 4.480 -0.017 0.000 0.352 332 M C -0.534 175.756 176.300 -0.016 0.000 1.170 332 M CA -0.754 54.518 55.300 -0.045 0.000 1.053 332 M CB 1.001 33.651 32.600 0.083 0.000 1.601 332 M HN 0.489 nan 8.290 nan 0.000 0.459 333 D N 1.691 122.074 120.400 -0.028 0.000 2.466 333 D HA 0.163 4.793 4.640 -0.017 0.000 0.262 333 D C 0.451 176.753 176.300 0.004 0.000 1.177 333 D CA -0.485 53.512 54.000 -0.005 0.000 1.035 333 D CB 0.682 41.479 40.800 -0.004 0.000 1.105 333 D HN 0.570 nan 8.370 nan 0.000 0.551 334 E N -0.738 119.466 120.200 0.007 0.000 2.085 334 E HA -0.176 4.164 4.350 -0.017 0.000 0.194 334 E C 1.219 177.823 176.600 0.006 0.000 0.994 334 E CA 1.407 57.812 56.400 0.009 0.000 0.801 334 E CB 0.001 29.706 29.700 0.007 0.000 0.743 334 E HN 0.431 nan 8.360 nan 0.000 0.453 335 D N 0.636 121.037 120.400 0.001 0.000 2.123 335 D HA -0.176 4.454 4.640 -0.017 0.000 0.196 335 D C 1.941 178.240 176.300 -0.001 0.000 0.992 335 D CA 1.164 55.164 54.000 -0.000 0.000 0.833 335 D CB -0.213 40.585 40.800 -0.003 0.000 0.954 335 D HN 0.266 nan 8.370 nan 0.000 0.455 336 Q N 0.243 120.037 119.800 -0.009 0.000 2.167 336 Q HA -0.034 4.295 4.340 -0.017 0.000 0.202 336 Q C 2.305 178.310 176.000 0.008 0.000 0.970 336 Q CA 0.972 56.767 55.803 -0.013 0.000 0.855 336 Q CB 0.038 28.744 28.738 -0.053 0.000 0.911 336 Q HN 0.088 nan 8.270 nan 0.000 0.438 337 S N 0.966 116.676 115.700 0.018 0.000 2.368 337 S HA -0.154 4.305 4.470 -0.017 0.000 0.225 337 S C 1.682 176.295 174.600 0.022 0.000 1.030 337 S CA 1.222 59.441 58.200 0.033 0.000 0.999 337 S CB -0.071 63.154 63.200 0.041 0.000 0.844 337 S HN 0.291 nan 8.310 nan 0.000 0.459 338 K N 1.044 121.453 120.400 0.014 0.000 2.026 338 K HA 0.014 4.324 4.320 -0.017 0.000 0.208 338 K C 2.000 178.608 176.600 0.014 0.000 1.048 338 K CA 1.067 57.360 56.287 0.010 0.000 0.929 338 K CB -0.419 32.085 32.500 0.007 0.000 0.713 338 K HN 0.264 nan 8.250 nan 0.000 0.439 339 L N 0.428 121.660 121.223 0.015 0.000 2.127 339 L HA -0.181 4.148 4.340 -0.017 0.000 0.211 339 L C 2.275 179.162 176.870 0.027 0.000 1.089 339 L CA 1.101 55.951 54.840 0.018 0.000 0.757 339 L CB -0.419 41.649 42.059 0.015 0.000 0.899 339 L HN 0.216 nan 8.230 nan 0.000 0.434 340 A N -0.664 122.177 122.820 0.035 0.000 2.251 340 A HA 0.329 4.639 4.320 -0.017 0.000 0.209 340 A C 1.711 179.327 177.584 0.054 0.000 1.187 340 A CA 0.616 52.683 52.037 0.051 0.000 0.823 340 A CB -0.337 18.705 19.000 0.070 0.000 0.846 340 A HN 0.495 nan 8.150 nan 0.000 0.486 341 G N -0.969 107.854 108.800 0.038 0.000 2.160 341 G HA2 -0.231 3.719 3.960 -0.017 0.000 0.251 341 G HA3 -0.231 3.719 3.960 -0.017 0.000 0.251 341 G C 0.391 175.289 174.900 -0.004 0.000 1.008 341 G CA 0.534 45.657 45.100 0.039 0.000 0.724 341 G HN 0.588 nan 8.290 nan 0.000 0.514 342 L N -0.560 120.652 121.223 -0.018 0.000 2.910 342 L HA 0.364 4.694 4.340 -0.017 0.000 0.252 342 L C 2.245 179.090 176.870 -0.041 0.000 1.195 342 L CA -0.396 54.400 54.840 -0.074 0.000 1.003 342 L CB 0.225 42.294 42.059 0.017 0.000 1.328 342 L HN 0.218 nan 8.230 nan 0.000 0.540 343 L N 0.459 121.665 121.223 -0.027 0.000 2.012 343 L HA -0.209 4.121 4.340 -0.017 0.000 0.210 343 L C 1.918 178.776 176.870 -0.020 0.000 1.073 343 L CA 2.085 56.918 54.840 -0.011 0.000 0.748 343 L CB -0.255 41.800 42.059 -0.007 0.000 0.891 343 L HN 0.240 nan 8.230 nan 0.000 0.431 344 D N -0.987 119.389 120.400 -0.041 0.000 2.117 344 D HA -0.155 4.475 4.640 -0.017 0.000 0.198 344 D C 2.152 178.428 176.300 -0.039 0.000 0.982 344 D CA 1.121 55.099 54.000 -0.038 0.000 0.828 344 D CB -0.202 40.572 40.800 -0.043 0.000 0.967 344 D HN 0.234 nan 8.370 nan 0.000 0.464 345 L N 1.157 122.337 121.223 -0.072 0.000 2.005 345 L HA -0.081 4.249 4.340 -0.017 0.000 0.207 345 L C 1.612 178.493 176.870 0.019 0.000 1.072 345 L CA 1.603 56.418 54.840 -0.041 0.000 0.744 345 L CB -0.844 41.159 42.059 -0.094 0.000 0.895 345 L HN -0.095 nan 8.230 nan 0.000 0.433 346 N N -0.042 118.680 118.700 0.037 0.000 2.223 346 N HA -0.157 4.573 4.740 -0.017 0.000 0.185 346 N C 1.560 177.089 175.510 0.032 0.000 1.016 346 N CA 0.958 54.050 53.050 0.070 0.000 0.863 346 N CB -0.438 38.109 38.487 0.101 0.000 0.983 346 N HN 0.375 nan 8.380 nan 0.000 0.429 347 N N 0.735 119.443 118.700 0.013 0.000 2.244 347 N HA -0.034 4.696 4.740 -0.017 0.000 0.183 347 N C 1.543 177.051 175.510 -0.003 0.000 1.016 347 N CA 0.965 54.017 53.050 0.003 0.000 0.866 347 N CB -0.289 38.197 38.487 -0.003 0.000 0.980 347 N HN 0.233 nan 8.380 nan 0.000 0.430 348 A N 1.183 124.002 122.820 -0.002 0.000 1.898 348 A HA -0.044 4.266 4.320 -0.017 0.000 0.216 348 A C 2.287 179.868 177.584 -0.004 0.000 1.181 348 A CA 0.797 52.831 52.037 -0.006 0.000 0.620 348 A CB -0.592 18.406 19.000 -0.003 0.000 0.819 348 A HN 0.211 nan 8.150 nan 0.000 0.442 349 I N -0.358 120.218 120.570 0.010 0.000 2.226 349 I HA -0.267 3.893 4.170 -0.017 0.000 0.245 349 I C 2.281 178.393 176.117 -0.010 0.000 1.100 349 I CA 1.137 62.441 61.300 0.006 0.000 1.374 349 I CB -0.393 37.616 38.000 0.015 0.000 1.057 349 I HN 0.275 nan 8.210 nan 0.000 0.413 350 L N 0.200 121.417 121.223 -0.010 0.000 2.191 350 L HA -0.236 4.094 4.340 -0.017 0.000 0.212 350 L C 2.678 179.536 176.870 -0.020 0.000 1.103 350 L CA 1.180 56.011 54.840 -0.014 0.000 0.769 350 L CB -0.500 41.554 42.059 -0.008 0.000 0.908 350 L HN 0.380 nan 8.230 nan 0.000 0.438 351 Q N 0.362 120.147 119.800 -0.026 0.000 2.079 351 Q HA -0.204 4.126 4.340 -0.017 0.000 0.200 351 Q C 2.385 178.341 176.000 -0.072 0.000 0.974 351 Q CA 1.390 57.167 55.803 -0.043 0.000 0.840 351 Q CB -0.007 28.707 28.738 -0.041 0.000 0.898 351 Q HN 0.512 nan 8.270 nan 0.000 0.430 352 L N -0.178 121.004 121.223 -0.069 0.000 2.042 352 L HA -0.208 4.122 4.340 -0.017 0.000 0.210 352 L C 2.415 179.242 176.870 -0.072 0.000 1.076 352 L CA 0.854 55.623 54.840 -0.117 0.000 0.749 352 L CB -0.411 41.635 42.059 -0.021 0.000 0.893 352 L HN 0.141 nan 8.230 nan 0.000 0.432 353 V N 0.057 119.977 119.914 0.011 0.000 2.295 353 V HA -0.332 3.777 4.120 -0.017 0.000 0.246 353 V C 2.565 178.677 176.094 0.030 0.000 1.049 353 V CA 2.067 64.399 62.300 0.054 0.000 1.024 353 V CB -0.553 31.276 31.823 0.010 0.000 0.648 353 V HN 0.463 nan 8.190 nan 0.000 0.447 354 K N 0.303 120.695 120.400 -0.013 0.000 2.057 354 K HA -0.251 4.059 4.320 -0.017 0.000 0.207 354 K C 2.327 178.908 176.600 -0.030 0.000 1.049 354 K CA 1.882 58.159 56.287 -0.017 0.000 0.931 354 K CB -0.190 32.294 32.500 -0.027 0.000 0.714 354 K HN 0.359 nan 8.250 nan 0.000 0.440 355 K N -0.424 119.921 120.400 -0.091 0.000 2.026 355 K HA -0.177 4.133 4.320 -0.017 0.000 0.208 355 K C 2.050 178.601 176.600 -0.082 0.000 1.048 355 K CA 1.589 57.794 56.287 -0.138 0.000 0.929 355 K CB -0.180 32.164 32.500 -0.260 0.000 0.713 355 K HN 0.158 nan 8.250 nan 0.000 0.439 356 Y N 1.290 121.590 120.300 -0.000 0.000 2.274 356 Y HA -0.139 4.401 4.550 -0.017 0.000 0.290 356 Y C 2.135 178.034 175.900 -0.002 0.000 1.145 356 Y CA 1.137 59.242 58.100 0.008 0.000 1.203 356 Y CB -0.193 38.280 38.460 0.022 0.000 0.984 356 Y HN 0.061 nan 8.280 nan 0.000 0.533 357 K N -0.683 119.795 120.400 0.131 0.000 2.026 357 K HA -0.181 4.129 4.320 -0.017 0.000 0.208 357 K C 2.516 179.145 176.600 0.048 0.000 1.048 357 K CA 1.529 57.853 56.287 0.061 0.000 0.929 357 K CB -0.423 32.093 32.500 0.027 0.000 0.713 357 K HN 0.116 nan 8.250 nan 0.000 0.439 358 S N 0.765 116.486 115.700 0.036 0.000 2.383 358 S HA -0.110 4.350 4.470 -0.017 0.000 0.229 358 S C 1.820 176.440 174.600 0.034 0.000 1.030 358 S CA 1.242 59.456 58.200 0.022 0.000 1.002 358 S CB -0.064 63.138 63.200 0.003 0.000 0.829 358 S HN 0.205 nan 8.310 nan 0.000 0.467 359 M N 0.435 120.070 119.600 0.059 0.000 2.595 359 M HA 0.178 4.648 4.480 -0.017 0.000 0.248 359 M C 0.134 176.474 176.300 0.066 0.000 1.119 359 M CA 0.469 55.807 55.300 0.063 0.000 1.079 359 M CB -0.066 32.601 32.600 0.111 0.000 1.472 359 M HN 0.098 nan 8.290 nan 0.000 0.501 360 K N 1.375 121.822 120.400 0.077 0.000 3.244 360 K HA -0.162 4.148 4.320 -0.017 0.000 0.270 360 K C -0.491 176.165 176.600 0.094 0.000 1.016 360 K CA -0.079 56.253 56.287 0.075 0.000 0.754 360 K CB -2.042 30.502 32.500 0.073 0.000 1.326 360 K HN 0.247 nan 8.250 nan 0.000 0.465 361 L N 1.779 123.069 121.223 0.111 0.000 2.578 361 L HA -0.062 4.268 4.340 -0.017 0.000 0.279 361 L C 0.528 177.477 176.870 0.132 0.000 1.227 361 L CA 1.126 56.022 54.840 0.092 0.000 0.900 361 L CB 0.357 42.411 42.059 -0.009 0.000 1.144 361 L HN 0.145 nan 8.230 nan 0.000 0.496 362 E N 3.718 124.001 120.200 0.139 0.000 2.250 362 E HA 0.166 4.506 4.350 -0.017 0.000 0.265 362 E C 0.365 177.041 176.600 0.126 0.000 1.033 362 E CA -0.654 55.843 56.400 0.161 0.000 0.888 362 E CB 1.298 31.097 29.700 0.166 0.000 1.151 362 E HN 0.558 nan 8.360 nan 0.000 0.412 363 K N 1.111 121.584 120.400 0.121 0.000 2.103 363 K HA -0.238 4.072 4.320 -0.017 0.000 0.207 363 K C 1.328 177.862 176.600 -0.110 0.000 1.048 363 K CA 1.624 57.883 56.287 -0.047 0.000 0.930 363 K CB 0.132 32.649 32.500 0.029 0.000 0.716 363 K HN 0.379 nan 8.250 nan 0.000 0.444 364 E N 0.630 120.729 120.200 -0.168 0.000 2.118 364 E HA -0.194 4.146 4.350 -0.017 0.000 0.195 364 E C 1.713 178.045 176.600 -0.447 0.000 0.992 364 E CA 1.716 57.871 56.400 -0.408 0.000 0.804 364 E CB 0.058 29.264 29.700 -0.823 0.000 0.741 364 E HN 0.413 nan 8.360 nan 0.000 0.458 365 E N -0.570 119.449 120.200 -0.301 0.000 2.112 365 E HA -0.113 4.227 4.350 -0.017 0.000 0.190 365 E C 1.782 178.297 176.600 -0.142 0.000 0.979 365 E CA 0.564 56.849 56.400 -0.191 0.000 0.814 365 E CB -0.191 29.482 29.700 -0.046 0.000 0.762 365 E HN 0.226 nan 8.360 nan 0.000 0.460 366 F N 2.235 121.998 119.950 -0.311 0.000 2.069 366 F HA -0.247 4.271 4.527 -0.015 0.000 0.298 366 F C 2.193 177.816 175.800 -0.295 0.000 1.113 366 F CA 1.712 59.481 58.000 -0.384 0.000 1.214 366 F CB -0.675 37.907 39.000 -0.698 0.000 0.978 366 F HN -0.078 nan 8.300 nan 0.000 0.474 367 V N -2.103 117.417 119.914 -0.657 0.000 2.515 367 V HA -0.186 3.924 4.120 -0.017 0.000 0.250 367 V C 2.020 177.930 176.094 -0.307 0.000 1.058 367 V CA 2.308 64.225 62.300 -0.637 0.000 1.064 367 V CB -1.735 29.888 31.823 -0.334 0.000 0.675 367 V HN 0.457 nan 8.190 nan 0.000 0.461 368 T N 1.125 115.539 114.554 -0.233 0.000 2.812 368 T HA 0.077 4.417 4.350 -0.017 0.000 0.264 368 T C 1.914 176.562 174.700 -0.086 0.000 1.042 368 T CA 1.855 63.882 62.100 -0.122 0.000 1.140 368 T CB -0.361 68.434 68.868 -0.122 0.000 0.870 368 T HN 0.416 nan 8.240 nan 0.000 0.445 369 L N 0.489 121.640 121.223 -0.119 0.000 2.131 369 L HA -0.075 4.255 4.340 -0.017 0.000 0.210 369 L C 2.670 179.498 176.870 -0.070 0.000 1.092 369 L CA 1.250 56.053 54.840 -0.063 0.000 0.759 369 L CB -0.425 41.614 42.059 -0.034 0.000 0.903 369 L HN 0.213 nan 8.230 nan 0.000 0.435 370 K N -0.015 120.273 120.400 -0.186 0.000 2.057 370 K HA -0.146 4.164 4.320 -0.017 0.000 0.207 370 K C 2.233 178.911 176.600 0.130 0.000 1.049 370 K CA 1.391 57.598 56.287 -0.133 0.000 0.931 370 K CB -0.199 32.047 32.500 -0.425 0.000 0.714 370 K HN 0.285 nan 8.250 nan 0.000 0.440 371 A N 1.338 124.257 122.820 0.165 0.000 1.930 371 A HA -0.116 4.194 4.320 -0.017 0.000 0.217 371 A C 2.084 179.707 177.584 0.065 0.000 1.175 371 A CA 1.140 53.257 52.037 0.133 0.000 0.627 371 A CB -0.491 18.524 19.000 0.026 0.000 0.815 371 A HN 0.163 nan 8.150 nan 0.000 0.443 372 I N -0.170 120.427 120.570 0.046 0.000 2.226 372 I HA -0.281 3.879 4.170 -0.017 0.000 0.245 372 I C 2.968 179.113 176.117 0.047 0.000 1.100 372 I CA 1.014 62.340 61.300 0.042 0.000 1.374 372 I CB -0.318 37.701 38.000 0.031 0.000 1.057 372 I HN 0.353 nan 8.210 nan 0.000 0.413 373 A N 0.681 123.530 122.820 0.048 0.000 1.908 373 A HA -0.240 4.070 4.320 -0.017 0.000 0.218 373 A C 2.249 179.876 177.584 0.071 0.000 1.181 373 A CA 1.663 53.729 52.037 0.049 0.000 0.627 373 A CB -0.818 18.206 19.000 0.039 0.000 0.818 373 A HN 0.384 nan 8.150 nan 0.000 0.445 374 L N -0.226 121.058 121.223 0.102 0.000 1.989 374 L HA -0.093 4.237 4.340 -0.017 0.000 0.211 374 L C 2.684 179.624 176.870 0.116 0.000 1.071 374 L CA 2.447 57.359 54.840 0.121 0.000 0.749 374 L CB -0.900 41.224 42.059 0.108 0.000 0.890 374 L HN 0.335 nan 8.230 nan 0.000 0.431 375 A N -0.983 121.895 122.820 0.097 0.000 1.969 375 A HA -0.180 4.130 4.320 -0.017 0.000 0.218 375 A C 1.912 179.540 177.584 0.073 0.000 1.169 375 A CA 1.557 53.654 52.037 0.099 0.000 0.635 375 A CB -0.748 18.301 19.000 0.083 0.000 0.810 375 A HN 0.584 nan 8.150 nan 0.000 0.445 376 N N -0.104 118.629 118.700 0.056 0.000 2.327 376 N HA 0.013 4.743 4.740 -0.017 0.000 0.231 376 N C 1.059 176.588 175.510 0.032 0.000 1.130 376 N CA 0.706 53.777 53.050 0.034 0.000 0.845 376 N CB -0.133 38.363 38.487 0.016 0.000 1.073 376 N HN 0.366 nan 8.380 nan 0.000 0.496 377 S N -1.079 114.651 115.700 0.049 0.000 2.603 377 S HA 0.018 4.478 4.470 -0.017 0.000 0.220 377 S C 0.088 174.705 174.600 0.029 0.000 0.967 377 S CA -0.070 58.156 58.200 0.044 0.000 0.920 377 S CB 0.008 63.251 63.200 0.070 0.000 0.773 377 S HN 0.258 nan 8.310 nan 0.000 0.529 378 D N 1.229 121.642 120.400 0.022 0.000 2.800 378 D HA -0.140 4.490 4.640 -0.017 0.000 0.232 378 D C -0.127 176.168 176.300 -0.009 0.000 1.137 378 D CA 0.982 54.983 54.000 0.002 0.000 0.718 378 D CB -1.820 38.975 40.800 -0.008 0.000 1.084 378 D HN 0.555 nan 8.370 nan 0.000 0.432 379 S N -0.763 114.944 115.700 0.012 0.000 2.552 379 S HA 0.123 4.583 4.470 -0.017 0.000 0.289 379 S C 1.504 176.052 174.600 -0.087 0.000 1.304 379 S CA -0.004 58.195 58.200 -0.002 0.000 1.063 379 S CB 0.606 63.846 63.200 0.067 0.000 0.848 379 S HN 0.231 nan 8.310 nan 0.000 0.499 380 M N 3.525 122.973 119.600 -0.254 0.000 2.561 380 M HA 0.092 4.562 4.480 -0.017 0.000 0.238 380 M C 0.154 176.212 176.300 -0.403 0.000 1.131 380 M CA 0.604 55.687 55.300 -0.362 0.000 1.046 380 M CB -0.084 32.237 32.600 -0.464 0.000 1.532 380 M HN 0.764 nan 8.290 nan 0.000 0.497 381 H N -1.192 117.888 119.070 0.016 0.000 2.581 381 H HA 0.353 4.899 4.556 -0.016 0.000 0.275 381 H C -0.238 175.095 175.328 0.008 0.000 1.126 381 H CA -0.430 55.625 56.048 0.012 0.000 1.097 381 H CB 0.485 30.257 29.762 0.016 0.000 1.626 381 H HN 0.176 nan 8.280 nan 0.000 0.565 382 I N 1.571 122.185 120.570 0.074 0.000 2.556 382 I HA -0.052 4.107 4.170 -0.017 0.000 0.284 382 I C 0.985 177.120 176.117 0.031 0.000 1.114 382 I CA 0.429 61.756 61.300 0.046 0.000 1.418 382 I CB 1.366 39.381 38.000 0.024 0.000 1.394 382 I HN 0.415 nan 8.210 nan 0.000 0.552 383 E N 2.886 123.097 120.200 0.018 0.000 2.042 383 E HA -0.110 4.229 4.350 -0.017 0.000 0.189 383 E C 0.203 176.802 176.600 -0.002 0.000 0.974 383 E CA 0.764 57.168 56.400 0.007 0.000 0.806 383 E CB 0.197 29.895 29.700 -0.003 0.000 0.769 383 E HN 0.502 nan 8.360 nan 0.000 0.451 384 D N 0.745 121.139 120.400 -0.011 0.000 2.557 384 D HA 0.075 4.705 4.640 -0.017 0.000 0.236 384 D C 0.787 177.082 176.300 -0.009 0.000 1.154 384 D CA -0.146 53.846 54.000 -0.014 0.000 0.985 384 D CB 0.960 41.745 40.800 -0.026 0.000 1.010 384 D HN -0.164 nan 8.370 nan 0.000 0.516 385 V N 2.895 122.808 119.914 -0.003 0.000 2.332 385 V HA -0.244 3.866 4.120 -0.017 0.000 0.248 385 V C 2.210 178.306 176.094 0.002 0.000 1.055 385 V CA 1.661 63.962 62.300 0.001 0.000 1.038 385 V CB -0.340 31.484 31.823 0.002 0.000 0.651 385 V HN 0.505 nan 8.190 nan 0.000 0.450 386 E N 0.305 120.505 120.200 -0.000 0.000 2.110 386 E HA -0.206 4.134 4.350 -0.017 0.000 0.193 386 E C 2.336 178.936 176.600 0.000 0.000 0.988 386 E CA 1.332 57.733 56.400 0.001 0.000 0.804 386 E CB -0.327 29.372 29.700 -0.001 0.000 0.745 386 E HN 0.627 nan 8.360 nan 0.000 0.458 387 A N 0.889 123.704 122.820 -0.007 0.000 1.898 387 A HA -0.116 4.194 4.320 -0.017 0.000 0.216 387 A C 2.486 180.068 177.584 -0.004 0.000 1.181 387 A CA 0.987 53.017 52.037 -0.012 0.000 0.620 387 A CB -0.517 18.466 19.000 -0.029 0.000 0.819 387 A HN 0.108 nan 8.150 nan 0.000 0.442 388 V N -0.060 119.854 119.914 -0.001 0.000 2.358 388 V HA -0.303 3.807 4.120 -0.017 0.000 0.246 388 V C 2.617 178.728 176.094 0.028 0.000 1.047 388 V CA 2.206 64.516 62.300 0.017 0.000 1.035 388 V CB -0.874 30.961 31.823 0.020 0.000 0.658 388 V HN 0.631 nan 8.190 nan 0.000 0.452 389 Q N -0.118 119.695 119.800 0.022 0.000 2.124 389 Q HA -0.274 4.056 4.340 -0.017 0.000 0.202 389 Q C 2.299 178.319 176.000 0.033 0.000 0.977 389 Q CA 1.870 57.690 55.803 0.028 0.000 0.850 389 Q CB -0.218 28.532 28.738 0.021 0.000 0.901 389 Q HN 0.553 nan 8.270 nan 0.000 0.429 390 K N 1.025 121.439 120.400 0.024 0.000 2.057 390 K HA -0.189 4.121 4.320 -0.017 0.000 0.207 390 K C 1.770 178.390 176.600 0.033 0.000 1.049 390 K CA 0.988 57.289 56.287 0.024 0.000 0.931 390 K CB -0.430 32.077 32.500 0.012 0.000 0.714 390 K HN 0.142 nan 8.250 nan 0.000 0.440 391 L N 1.313 122.558 121.223 0.036 0.000 2.017 391 L HA -0.153 4.176 4.340 -0.017 0.000 0.208 391 L C 2.538 179.445 176.870 0.061 0.000 1.073 391 L CA 1.946 56.816 54.840 0.050 0.000 0.745 391 L CB -0.973 41.127 42.059 0.068 0.000 0.894 391 L HN 0.488 nan 8.230 nan 0.000 0.432 392 Q N -0.444 119.393 119.800 0.063 0.000 2.077 392 Q HA -0.282 4.048 4.340 -0.017 0.000 0.206 392 Q C 1.785 177.848 176.000 0.104 0.000 0.989 392 Q CA 2.479 58.325 55.803 0.073 0.000 0.853 392 Q CB -0.268 28.504 28.738 0.057 0.000 0.907 392 Q HN 0.595 nan 8.270 nan 0.000 0.418 393 D N -0.267 120.188 120.400 0.091 0.000 2.097 393 D HA -0.125 4.505 4.640 -0.017 0.000 0.195 393 D C 2.074 178.416 176.300 0.071 0.000 0.989 393 D CA 1.257 55.315 54.000 0.097 0.000 0.827 393 D CB -0.305 40.530 40.800 0.058 0.000 0.966 393 D HN 0.119 nan 8.370 nan 0.000 0.456 394 V N 0.892 120.836 119.914 0.051 0.000 2.332 394 V HA -0.226 3.884 4.120 -0.017 0.000 0.248 394 V C 2.568 178.691 176.094 0.048 0.000 1.055 394 V CA 1.281 63.602 62.300 0.035 0.000 1.038 394 V CB -0.433 31.406 31.823 0.027 0.000 0.651 394 V HN 0.199 nan 8.190 nan 0.000 0.450 395 L N -0.968 120.296 121.223 0.069 0.000 2.072 395 L HA -0.147 4.183 4.340 -0.017 0.000 0.205 395 L C 2.544 179.490 176.870 0.126 0.000 1.079 395 L CA 1.878 56.763 54.840 0.076 0.000 0.752 395 L CB -0.913 41.184 42.059 0.063 0.000 0.906 395 L HN 0.462 nan 8.230 nan 0.000 0.436 396 H N 0.424 119.511 119.070 0.028 0.000 2.319 396 H HA -0.261 4.285 4.556 -0.017 0.000 0.299 396 H C 2.244 177.597 175.328 0.040 0.000 1.092 396 H CA 1.952 58.019 56.048 0.033 0.000 1.302 396 H CB 0.274 30.054 29.762 0.030 0.000 1.373 396 H HN 0.386 nan 8.280 nan 0.000 0.497 397 E N 0.312 120.459 120.200 -0.088 0.000 2.118 397 E HA -0.186 4.154 4.350 -0.017 0.000 0.195 397 E C 2.320 178.910 176.600 -0.017 0.000 0.992 397 E CA 0.943 57.264 56.400 -0.131 0.000 0.804 397 E CB -0.151 29.505 29.700 -0.073 0.000 0.741 397 E HN 0.576 nan 8.360 nan 0.000 0.458 398 A N 1.048 123.890 122.820 0.036 0.000 1.877 398 A HA -0.177 4.133 4.320 -0.017 0.000 0.216 398 A C 2.146 179.797 177.584 0.112 0.000 1.186 398 A CA 1.372 53.453 52.037 0.074 0.000 0.620 398 A CB -0.719 18.320 19.000 0.065 0.000 0.822 398 A HN 0.390 nan 8.150 nan 0.000 0.443 399 L N -0.170 121.121 121.223 0.113 0.000 2.012 399 L HA -0.224 4.106 4.340 -0.017 0.000 0.210 399 L C 2.533 179.506 176.870 0.172 0.000 1.073 399 L CA 2.300 57.231 54.840 0.152 0.000 0.748 399 L CB -0.722 41.436 42.059 0.165 0.000 0.891 399 L HN 0.489 nan 8.230 nan 0.000 0.431 400 Q N -0.646 119.219 119.800 0.107 0.000 2.061 400 Q HA -0.242 4.088 4.340 -0.017 0.000 0.204 400 Q C 1.910 177.950 176.000 0.067 0.000 0.984 400 Q CA 2.028 57.866 55.803 0.058 0.000 0.846 400 Q CB -0.271 28.425 28.738 -0.071 0.000 0.902 400 Q HN 0.596 nan 8.270 nan 0.000 0.421 401 D N -0.382 120.060 120.400 0.070 0.000 2.097 401 D HA -0.161 4.469 4.640 -0.017 0.000 0.195 401 D C 1.663 178.026 176.300 0.106 0.000 0.989 401 D CA 0.951 54.997 54.000 0.077 0.000 0.827 401 D CB -0.450 40.401 40.800 0.085 0.000 0.966 401 D HN 0.251 nan 8.370 nan 0.000 0.456 402 Y N 1.972 122.297 120.300 0.040 0.000 2.128 402 Y HA -0.221 4.320 4.550 -0.016 0.000 0.284 402 Y C 2.050 177.973 175.900 0.039 0.000 1.154 402 Y CA 1.646 59.760 58.100 0.023 0.000 1.149 402 Y CB 0.080 38.525 38.460 -0.025 0.000 0.976 402 Y HN -0.129 nan 8.280 nan 0.000 0.505 403 E N 0.043 120.286 120.200 0.071 0.000 2.152 403 E HA -0.109 4.231 4.350 -0.017 0.000 0.192 403 E C 2.371 178.965 176.600 -0.010 0.000 0.983 403 E CA 0.969 57.392 56.400 0.038 0.000 0.818 403 E CB -0.597 29.179 29.700 0.127 0.000 0.758 403 E HN 0.577 nan 8.360 nan 0.000 0.467 404 A N 0.910 123.727 122.820 -0.004 0.000 1.969 404 A HA -0.013 4.297 4.320 -0.017 0.000 0.218 404 A C 2.378 179.936 177.584 -0.042 0.000 1.169 404 A CA 1.703 53.736 52.037 -0.007 0.000 0.635 404 A CB -0.674 18.330 19.000 0.006 0.000 0.810 404 A HN 0.316 nan 8.150 nan 0.000 0.445 405 G N -1.669 107.080 108.800 -0.085 0.000 2.411 405 G HA2 -0.016 3.934 3.960 -0.017 0.000 0.213 405 G HA3 -0.016 3.934 3.960 -0.017 0.000 0.213 405 G C 1.511 176.303 174.900 -0.179 0.000 1.166 405 G CA 0.607 45.647 45.100 -0.100 0.000 0.802 405 G HN 0.427 nan 8.290 nan 0.000 0.533 406 Q N -0.130 119.462 119.800 -0.348 0.000 2.376 406 Q HA 0.097 4.427 4.340 -0.017 0.000 0.206 406 Q C 0.288 175.979 176.000 -0.516 0.000 0.921 406 Q CA 0.547 56.060 55.803 -0.482 0.000 0.911 406 Q CB 0.448 28.659 28.738 -0.878 0.000 1.032 406 Q HN 0.525 nan 8.270 nan 0.000 0.510 407 H N -0.250 118.715 119.070 -0.175 0.000 2.551 407 H HA 0.314 4.860 4.556 -0.017 0.000 0.238 407 H C 0.763 176.061 175.328 -0.050 0.000 1.345 407 H CA -0.148 55.848 56.048 -0.086 0.000 1.105 407 H CB 0.273 30.000 29.762 -0.058 0.000 1.805 407 H HN 0.103 nan 8.280 nan 0.000 0.553 408 M N 0.474 120.078 119.600 0.006 0.000 2.346 408 M HA -0.149 4.321 4.480 -0.017 0.000 0.263 408 M C 2.350 178.670 176.300 0.032 0.000 1.064 408 M CA 1.405 56.713 55.300 0.013 0.000 1.083 408 M CB 0.148 32.741 32.600 -0.012 0.000 1.399 408 M HN 0.328 nan 8.290 nan 0.000 0.435 409 E N 0.009 120.239 120.200 0.049 0.000 2.338 409 E HA -0.176 4.164 4.350 -0.017 0.000 0.197 409 E C -0.192 176.441 176.600 0.055 0.000 1.007 409 E CA 1.176 57.607 56.400 0.051 0.000 0.849 409 E CB -0.197 29.539 29.700 0.061 0.000 0.774 409 E HN 0.310 nan 8.360 nan 0.000 0.506 410 D N 1.015 121.457 120.400 0.070 0.000 2.378 410 D HA 0.180 4.810 4.640 -0.017 0.000 0.265 410 D C -2.046 174.281 176.300 0.044 0.000 1.229 410 D CA -2.442 51.587 54.000 0.048 0.000 0.914 410 D CB 1.583 42.402 40.800 0.031 0.000 1.140 410 D HN -0.169 nan 8.370 nan 0.000 0.516 411 P HA -0.022 nan 4.420 nan 0.000 0.236 411 P C 0.610 177.930 177.300 0.034 0.000 1.172 411 P CA 0.354 63.474 63.100 0.033 0.000 0.759 411 P CB 0.351 32.066 31.700 0.025 0.000 0.843 412 R N -1.040 119.478 120.500 0.030 0.000 2.543 412 R HA 0.239 4.569 4.340 -0.017 0.000 0.323 412 R C 2.173 178.490 176.300 0.028 0.000 1.002 412 R CA -0.278 55.840 56.100 0.030 0.000 1.106 412 R CB -0.010 30.304 30.300 0.023 0.000 1.280 412 R HN -0.019 nan 8.270 nan 0.000 0.549 413 R N 0.893 121.406 120.500 0.022 0.000 2.081 413 R HA -0.082 4.248 4.340 -0.017 0.000 0.235 413 R C 1.901 178.223 176.300 0.035 0.000 1.131 413 R CA 1.710 57.810 56.100 0.001 0.000 0.960 413 R CB -0.074 30.189 30.300 -0.063 0.000 0.856 413 R HN 0.209 nan 8.270 nan 0.000 0.436 414 A N 0.170 123.031 122.820 0.068 0.000 1.883 414 A HA -0.108 4.202 4.320 -0.017 0.000 0.217 414 A C 2.342 179.978 177.584 0.087 0.000 1.186 414 A CA 1.825 53.923 52.037 0.102 0.000 0.624 414 A CB -1.329 17.753 19.000 0.137 0.000 0.822 414 A HN 0.576 nan 8.150 nan 0.000 0.444 415 G N -0.506 108.337 108.800 0.072 0.000 2.422 415 G HA2 -0.229 3.721 3.960 -0.017 0.000 0.218 415 G HA3 -0.229 3.721 3.960 -0.017 0.000 0.218 415 G C 1.664 176.584 174.900 0.033 0.000 1.146 415 G CA 1.094 46.224 45.100 0.049 0.000 0.769 415 G HN 0.584 nan 8.290 nan 0.000 0.547 416 K N -0.466 119.953 120.400 0.032 0.000 2.063 416 K HA -0.014 4.296 4.320 -0.017 0.000 0.208 416 K C 2.650 179.277 176.600 0.045 0.000 1.048 416 K CA 1.126 57.428 56.287 0.025 0.000 0.928 416 K CB -0.197 32.313 32.500 0.017 0.000 0.713 416 K HN 0.191 nan 8.250 nan 0.000 0.442 417 M N 0.685 120.326 119.600 0.069 0.000 2.086 417 M HA -0.137 4.333 4.480 -0.017 0.000 0.261 417 M C 2.220 178.575 176.300 0.092 0.000 1.067 417 M CA 1.561 56.929 55.300 0.112 0.000 1.116 417 M CB -0.820 31.844 32.600 0.107 0.000 1.348 417 M HN 0.165 nan 8.290 nan 0.000 0.407 418 L N -0.849 120.404 121.223 0.050 0.000 2.131 418 L HA -0.170 4.159 4.340 -0.017 0.000 0.210 418 L C 2.369 179.246 176.870 0.011 0.000 1.092 418 L CA 0.926 55.775 54.840 0.015 0.000 0.759 418 L CB -0.485 41.553 42.059 -0.035 0.000 0.903 418 L HN 0.312 nan 8.230 nan 0.000 0.435 419 M N -0.599 119.007 119.600 0.010 0.000 2.659 419 M HA -0.078 4.392 4.480 -0.017 0.000 0.243 419 M C 2.007 178.298 176.300 -0.016 0.000 1.111 419 M CA 1.209 56.506 55.300 -0.005 0.000 1.070 419 M CB -0.304 32.290 32.600 -0.009 0.000 1.525 419 M HN 0.370 nan 8.290 nan 0.000 0.517 420 T N -2.235 112.319 114.554 0.000 0.000 3.088 420 T HA 0.069 4.409 4.350 -0.017 0.000 0.259 420 T C 1.573 176.271 174.700 -0.004 0.000 1.122 420 T CA 0.328 62.401 62.100 -0.045 0.000 1.095 420 T CB -0.254 68.570 68.868 -0.074 0.000 0.930 420 T HN 0.351 nan 8.240 nan 0.000 0.508 421 L N 0.817 122.057 121.223 0.028 0.000 2.093 421 L HA 0.071 4.401 4.340 -0.017 0.000 0.208 421 L C -0.373 176.500 176.870 0.004 0.000 1.085 421 L CA 1.051 55.910 54.840 0.031 0.000 0.755 421 L CB -1.480 40.593 42.059 0.024 0.000 0.904 421 L HN 0.222 nan 8.230 nan 0.000 0.435 422 P HA -0.212 nan 4.420 nan 0.000 0.215 422 P C 1.759 179.046 177.300 -0.021 0.000 1.153 422 P CA 1.157 64.247 63.100 -0.017 0.000 0.853 422 P CB 0.072 31.759 31.700 -0.021 0.000 0.788 423 L N -1.009 120.194 121.223 -0.033 0.000 2.093 423 L HA -0.096 4.234 4.340 -0.017 0.000 0.208 423 L C 2.075 178.931 176.870 -0.023 0.000 1.085 423 L CA 1.578 56.395 54.840 -0.039 0.000 0.755 423 L CB -1.499 40.518 42.059 -0.070 0.000 0.904 423 L HN -0.126 nan 8.230 nan 0.000 0.435 424 L N -0.321 120.898 121.223 -0.007 0.000 2.046 424 L HA -0.192 4.138 4.340 -0.017 0.000 0.208 424 L C 2.714 179.582 176.870 -0.003 0.000 1.077 424 L CA 1.938 56.788 54.840 0.016 0.000 0.747 424 L CB -0.718 41.375 42.059 0.056 0.000 0.896 424 L HN 0.314 nan 8.230 nan 0.000 0.432 425 R N -0.368 120.127 120.500 -0.009 0.000 2.081 425 R HA -0.201 4.129 4.340 -0.017 0.000 0.235 425 R C 2.395 178.682 176.300 -0.023 0.000 1.131 425 R CA 2.022 58.110 56.100 -0.020 0.000 0.960 425 R CB -0.686 29.604 30.300 -0.017 0.000 0.856 425 R HN 0.674 nan 8.270 nan 0.000 0.436 426 Q N -0.673 119.117 119.800 -0.017 0.000 2.030 426 Q HA -0.175 4.155 4.340 -0.017 0.000 0.204 426 Q C 1.401 177.395 176.000 -0.009 0.000 0.986 426 Q CA 2.561 58.356 55.803 -0.014 0.000 0.843 426 Q CB -0.231 28.498 28.738 -0.015 0.000 0.904 426 Q HN 0.419 nan 8.270 nan 0.000 0.420 427 T N 0.328 114.877 114.554 -0.008 0.000 2.777 427 T HA -0.077 4.263 4.350 -0.017 0.000 0.266 427 T C 2.054 176.756 174.700 0.003 0.000 1.040 427 T CA 1.288 63.390 62.100 0.003 0.000 1.141 427 T CB -0.200 68.671 68.868 0.006 0.000 0.868 427 T HN 0.271 nan 8.240 nan 0.000 0.444 428 S N 1.228 116.913 115.700 -0.024 0.000 2.382 428 S HA -0.111 4.349 4.470 -0.017 0.000 0.228 428 S C 2.373 176.940 174.600 -0.056 0.000 1.027 428 S CA 1.296 59.456 58.200 -0.067 0.000 0.991 428 S CB -0.663 62.465 63.200 -0.119 0.000 0.823 428 S HN 0.514 nan 8.310 nan 0.000 0.469 429 T N 2.285 116.819 114.554 -0.034 0.000 2.746 429 T HA -0.077 4.263 4.350 -0.017 0.000 0.267 429 T C 1.774 176.486 174.700 0.020 0.000 1.039 429 T CA 1.228 63.318 62.100 -0.017 0.000 1.142 429 T CB -0.186 68.674 68.868 -0.014 0.000 0.866 429 T HN 0.420 nan 8.240 nan 0.000 0.444 430 K N 0.940 121.359 120.400 0.032 0.000 2.103 430 K HA 0.137 4.446 4.320 -0.017 0.000 0.204 430 K C 2.643 179.316 176.600 0.123 0.000 1.052 430 K CA 0.989 57.313 56.287 0.061 0.000 0.945 430 K CB -0.190 32.332 32.500 0.037 0.000 0.722 430 K HN 0.250 nan 8.250 nan 0.000 0.443 431 A N 1.070 123.968 122.820 0.130 0.000 1.898 431 A HA -0.104 4.206 4.320 -0.017 0.000 0.216 431 A C 2.357 180.158 177.584 0.361 0.000 1.181 431 A CA 1.223 53.421 52.037 0.269 0.000 0.620 431 A CB -0.613 18.510 19.000 0.205 0.000 0.819 431 A HN 0.050 nan 8.150 nan 0.000 0.442 432 V N -0.027 119.993 119.914 0.176 0.000 2.295 432 V HA -0.344 3.766 4.120 -0.017 0.000 0.246 432 V C 2.668 178.920 176.094 0.262 0.000 1.049 432 V CA 2.365 64.780 62.300 0.193 0.000 1.024 432 V CB -0.948 30.905 31.823 0.050 0.000 0.648 432 V HN 0.650 nan 8.190 nan 0.000 0.447 433 Q N -0.865 119.046 119.800 0.185 0.000 2.061 433 Q HA -0.283 4.047 4.340 -0.017 0.000 0.204 433 Q C 2.246 178.373 176.000 0.212 0.000 0.984 433 Q CA 2.281 58.187 55.803 0.171 0.000 0.846 433 Q CB -0.327 28.476 28.738 0.108 0.000 0.902 433 Q HN 0.794 nan 8.270 nan 0.000 0.421 434 H N -0.446 118.687 119.070 0.105 0.000 2.319 434 H HA -0.145 4.401 4.556 -0.017 0.000 0.299 434 H C 1.378 176.643 175.328 -0.105 0.000 1.092 434 H CA 1.848 57.875 56.048 -0.035 0.000 1.302 434 H CB -0.106 29.580 29.762 -0.128 0.000 1.373 434 H HN 0.180 nan 8.280 nan 0.000 0.497 435 F N -1.526 118.557 119.950 0.222 0.000 2.456 435 F HA -0.045 4.473 4.527 -0.016 0.000 0.298 435 F C 2.002 177.903 175.800 0.169 0.000 1.104 435 F CA 0.584 58.706 58.000 0.204 0.000 1.435 435 F CB -0.405 38.829 39.000 0.390 0.000 1.078 435 F HN 0.207 nan 8.300 nan 0.000 0.546 436 Y N 1.182 121.601 120.300 0.200 0.000 2.200 436 Y HA -0.229 4.310 4.550 -0.018 0.000 0.290 436 Y C 2.026 177.947 175.900 0.034 0.000 1.137 436 Y CA 1.848 60.016 58.100 0.113 0.000 1.163 436 Y CB -0.782 37.734 38.460 0.093 0.000 0.988 436 Y HN 0.052 nan 8.280 nan 0.000 0.518 437 N N -0.124 118.617 118.700 0.069 0.000 2.120 437 N HA -0.216 4.514 4.740 -0.017 0.000 0.188 437 N C 1.780 177.200 175.510 -0.150 0.000 1.024 437 N CA 1.627 54.642 53.050 -0.057 0.000 0.852 437 N CB -0.241 38.191 38.487 -0.090 0.000 1.003 437 N HN 0.311 nan 8.380 nan 0.000 0.424 438 I N 1.321 121.766 120.570 -0.209 0.000 2.286 438 I HA -0.267 3.892 4.170 -0.017 0.000 0.248 438 I C 2.500 178.572 176.117 -0.076 0.000 1.115 438 I CA 1.018 62.217 61.300 -0.168 0.000 1.392 438 I CB -0.190 37.684 38.000 -0.210 0.000 1.065 438 I HN 0.163 nan 8.210 nan 0.000 0.418 439 K N 1.422 121.784 120.400 -0.063 0.000 2.057 439 K HA -0.180 4.130 4.320 -0.017 0.000 0.207 439 K C 2.160 178.657 176.600 -0.173 0.000 1.049 439 K CA 1.471 57.697 56.287 -0.101 0.000 0.931 439 K CB -0.068 32.323 32.500 -0.182 0.000 0.714 439 K HN 0.297 nan 8.250 nan 0.000 0.440 440 L N 0.652 121.729 121.223 -0.242 0.000 2.093 440 L HA -0.131 4.199 4.340 -0.017 0.000 0.208 440 L C 2.122 178.930 176.870 -0.104 0.000 1.085 440 L CA 1.219 55.946 54.840 -0.187 0.000 0.755 440 L CB -0.309 41.646 42.059 -0.173 0.000 0.904 440 L HN 0.253 nan 8.230 nan 0.000 0.435 441 E N 0.016 120.159 120.200 -0.094 0.000 2.265 441 E HA -0.123 4.217 4.350 -0.017 0.000 0.196 441 E C 1.537 178.104 176.600 -0.055 0.000 0.996 441 E CA 0.626 56.986 56.400 -0.068 0.000 0.832 441 E CB -0.095 29.561 29.700 -0.073 0.000 0.756 441 E HN 0.590 nan 8.360 nan 0.000 0.491 442 G N 1.145 109.911 108.800 -0.057 0.000 2.168 442 G HA2 -0.366 3.584 3.960 -0.017 0.000 0.263 442 G HA3 -0.366 3.584 3.960 -0.017 0.000 0.263 442 G C 0.881 175.760 174.900 -0.036 0.000 0.977 442 G CA 0.853 45.926 45.100 -0.045 0.000 0.659 442 G HN 0.262 nan 8.290 nan 0.000 0.533 443 K N -0.813 119.567 120.400 -0.035 0.000 2.361 443 K HA 0.312 4.622 4.320 -0.017 0.000 0.196 443 K C 0.582 177.166 176.600 -0.026 0.000 1.039 443 K CA 0.642 56.912 56.287 -0.029 0.000 1.001 443 K CB 0.786 33.269 32.500 -0.028 0.000 0.795 443 K HN 0.293 nan 8.250 nan 0.000 0.495 444 V N 3.606 123.507 119.914 -0.022 0.000 2.378 444 V HA 0.210 4.320 4.120 -0.017 0.000 0.288 444 V C -2.466 173.609 176.094 -0.032 0.000 1.016 444 V CA -2.164 60.125 62.300 -0.018 0.000 0.840 444 V CB 1.263 33.095 31.823 0.014 0.000 0.994 444 V HN 0.023 nan 8.190 nan 0.000 0.431 445 P HA 0.369 nan 4.420 nan 0.000 0.268 445 P C -0.654 176.551 177.300 -0.159 0.000 1.204 445 P CA 0.119 63.151 63.100 -0.114 0.000 0.768 445 P CB 0.399 32.013 31.700 -0.143 0.000 0.842 446 M N 1.904 121.417 119.600 -0.144 0.000 2.386 446 M HA 0.321 4.791 4.480 -0.017 0.000 0.293 446 M C -0.220 176.008 176.300 -0.120 0.000 1.120 446 M CA -0.615 54.625 55.300 -0.099 0.000 0.909 446 M CB 2.089 34.779 32.600 0.150 0.000 1.661 446 M HN 0.394 nan 8.290 nan 0.000 0.452 447 H N 0.721 119.820 119.070 0.048 0.000 2.546 447 H HA 0.186 4.732 4.556 -0.017 0.000 0.365 447 H C 0.830 176.198 175.328 0.067 0.000 1.220 447 H CA -0.134 55.937 56.048 0.038 0.000 1.386 447 H CB 1.274 31.039 29.762 0.006 0.000 1.510 447 H HN 0.610 nan 8.280 nan 0.000 0.591 448 K N 0.878 121.388 120.400 0.182 0.000 2.009 448 K HA -0.172 4.138 4.320 -0.017 0.000 0.210 448 K C 1.891 178.517 176.600 0.044 0.000 1.049 448 K CA 1.410 57.747 56.287 0.084 0.000 0.929 448 K CB -0.130 32.403 32.500 0.055 0.000 0.714 448 K HN 0.427 nan 8.250 nan 0.000 0.440 449 L N 0.945 122.192 121.223 0.041 0.000 2.017 449 L HA -0.138 4.192 4.340 -0.017 0.000 0.208 449 L C 2.161 178.980 176.870 -0.086 0.000 1.073 449 L CA 1.636 56.460 54.840 -0.026 0.000 0.745 449 L CB -0.859 41.187 42.059 -0.022 0.000 0.894 449 L HN 0.246 nan 8.230 nan 0.000 0.432 450 F N -0.406 119.453 119.950 -0.152 0.000 2.126 450 F HA -0.243 4.274 4.527 -0.017 0.000 0.299 450 F C 2.104 177.783 175.800 -0.202 0.000 1.096 450 F CA 1.825 59.684 58.000 -0.236 0.000 1.255 450 F CB -0.318 38.615 39.000 -0.112 0.000 0.997 450 F HN 0.074 nan 8.300 nan 0.000 0.479 451 L N 0.080 121.271 121.223 -0.054 0.000 2.083 451 L HA -0.213 4.117 4.340 -0.017 0.000 0.209 451 L C 2.586 179.365 176.870 -0.151 0.000 1.083 451 L CA 1.838 56.619 54.840 -0.099 0.000 0.752 451 L CB -0.804 41.265 42.059 0.016 0.000 0.899 451 L HN 0.252 nan 8.230 nan 0.000 0.433 452 E N -0.004 120.110 120.200 -0.143 0.000 2.077 452 E HA -0.242 4.098 4.350 -0.017 0.000 0.193 452 E C 2.302 178.780 176.600 -0.204 0.000 0.989 452 E CA 1.193 57.516 56.400 -0.129 0.000 0.800 452 E CB 0.125 29.764 29.700 -0.103 0.000 0.746 452 E HN 0.345 nan 8.360 nan 0.000 0.452 453 M N 0.309 119.657 119.600 -0.419 0.000 2.132 453 M HA -0.119 4.351 4.480 -0.017 0.000 0.263 453 M C 2.451 178.538 176.300 -0.355 0.000 1.065 453 M CA 0.780 55.684 55.300 -0.660 0.000 1.122 453 M CB -0.920 30.756 32.600 -1.540 0.000 1.365 453 M HN 0.213 nan 8.290 nan 0.000 0.411 454 L N 0.742 121.732 121.223 -0.387 0.000 2.056 454 L HA -0.120 4.210 4.340 -0.017 0.000 0.207 454 L C 2.049 179.017 176.870 0.164 0.000 1.078 454 L CA 1.863 56.717 54.840 0.023 0.000 0.749 454 L CB -0.545 41.418 42.059 -0.159 0.000 0.901 454 L HN 0.298 nan 8.230 nan 0.000 0.433 455 E N -0.757 119.496 120.200 0.089 0.000 2.274 455 E HA -0.077 4.262 4.350 -0.017 0.000 0.194 455 E C 2.046 178.697 176.600 0.084 0.000 0.996 455 E CA 0.707 57.196 56.400 0.150 0.000 0.840 455 E CB -0.196 29.566 29.700 0.104 0.000 0.772 455 E HN 0.601 nan 8.360 nan 0.000 0.491 456 A N 0.911 123.767 122.820 0.059 0.000 2.216 456 A HA -0.090 4.220 4.320 -0.017 0.000 0.214 456 A C 0.747 178.401 177.584 0.116 0.000 1.160 456 A CA 0.932 53.014 52.037 0.074 0.000 0.725 456 A CB -0.014 19.026 19.000 0.066 0.000 0.784 456 A HN -0.002 nan 8.150 nan 0.000 0.472 459 C N 0.000 119.291 119.300 -0.015 0.000 2.653 459 C HA 0.000 4.450 4.460 -0.017 0.000 0.325 459 C CA 0.000 nan 59.018 nan 0.000 1.963 459 C CB 0.000 nan 27.740 nan 0.000 2.134 459 C HN 0.000 nan 8.230 nan 0.000 0.568