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 1tfc_1_B DATA FIRST_RESID 233 DATA SEQUENCE PYNKIVSHLL VAEPEKIYAM PDPTVPDSDI KALTTLCDLA DRELVVIIGW DATA SEQUENCE AKHIPGFSTL SLADQMSLLQ SAWMEILILG VVYRSLSFED ELVYADDYIM DATA SEQUENCE DEDQSKLAGL LDLNNAILQL VKKYKSMKLE KEEFVTLKAI ALANSDSMHI DATA SEQUENCE EDVEAVQKLQ DVLHEALQDY EAGQHMEDPR RAGKMLMTLP LLRQTSTKAV DATA SEQUENCE QHFYNIKLEG KVPMHKLFLE MLEAK 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 233 P HA 0.000 nan 4.420 nan 0.000 0.216 233 P C 0.000 177.324 177.300 0.040 0.000 1.155 233 P CA 0.000 63.120 63.100 0.034 0.000 0.800 233 P CB 0.000 31.710 31.700 0.017 0.000 0.726 234 Y N -0.318 120.026 120.300 0.073 0.000 2.979 234 Y HA 0.667 5.217 4.550 0.000 0.000 0.458 234 Y C 0.725 176.680 175.900 0.092 0.000 1.310 234 Y CA 0.183 58.341 58.100 0.096 0.000 1.777 234 Y CB -0.502 38.081 38.460 0.206 0.000 1.606 234 Y HN 0.379 nan 8.280 nan 0.000 0.769 235 N N 1.237 120.014 118.700 0.129 0.000 2.520 235 N HA 0.048 4.788 4.740 0.000 0.000 0.273 235 N C 0.619 176.174 175.510 0.075 0.000 1.155 235 N CA 0.173 53.281 53.050 0.097 0.000 0.967 235 N CB 1.472 40.032 38.487 0.122 0.000 1.092 235 N HN 0.672 nan 8.380 nan 0.000 0.457 236 K N 3.024 123.458 120.400 0.056 0.000 2.009 236 K HA -0.103 4.217 4.320 0.000 0.000 0.210 236 K C 1.819 178.460 176.600 0.068 0.000 1.049 236 K CA 1.158 57.481 56.287 0.059 0.000 0.929 236 K CB 0.003 32.530 32.500 0.045 0.000 0.714 236 K HN 0.552 nan 8.250 nan 0.000 0.440 237 I N 1.173 121.761 120.570 0.031 0.000 2.208 237 I HA -0.244 3.926 4.170 0.000 0.000 0.245 237 I C 2.424 178.559 176.117 0.031 0.000 1.097 237 I CA 1.372 62.673 61.300 0.001 0.000 1.363 237 I CB -1.110 36.872 38.000 -0.029 0.000 1.051 237 I HN -0.041 nan 8.210 nan 0.000 0.413 238 V N 0.698 120.626 119.914 0.023 0.000 2.295 238 V HA -0.261 3.859 4.120 0.000 0.000 0.246 238 V C 2.654 178.756 176.094 0.013 0.000 1.049 238 V CA 2.067 64.356 62.300 -0.017 0.000 1.024 238 V CB -0.746 31.051 31.823 -0.044 0.000 0.648 238 V HN 0.373 nan 8.190 nan 0.000 0.447 239 S N -1.200 114.531 115.700 0.051 0.000 2.359 239 S HA -0.295 4.175 4.470 0.000 0.000 0.224 239 S C 1.914 176.554 174.600 0.067 0.000 1.035 239 S CA 2.049 60.280 58.200 0.052 0.000 1.018 239 S CB -0.520 62.714 63.200 0.056 0.000 0.876 239 S HN 0.815 nan 8.310 nan 0.000 0.448 240 H N 1.101 120.165 119.070 -0.009 0.000 2.319 240 H HA -0.022 4.535 4.556 0.000 0.000 0.297 240 H C 1.889 177.209 175.328 -0.013 0.000 1.097 240 H CA 1.687 57.728 56.048 -0.011 0.000 1.285 240 H CB -0.199 29.557 29.762 -0.010 0.000 1.368 240 H HN 0.248 nan 8.280 nan 0.000 0.495 241 L N -0.137 121.197 121.223 0.186 0.000 2.141 241 L HA -0.145 4.195 4.340 0.000 0.000 0.209 241 L C 2.434 179.345 176.870 0.068 0.000 1.094 241 L CA 0.543 55.461 54.840 0.130 0.000 0.763 241 L CB -0.277 41.816 42.059 0.057 0.000 0.908 241 L HN 0.367 nan 8.230 nan 0.000 0.437 242 L N -0.935 120.300 121.223 0.020 0.000 2.017 242 L HA -0.199 4.141 4.340 0.000 0.000 0.208 242 L C 2.531 179.402 176.870 0.002 0.000 1.073 242 L CA 0.960 55.799 54.840 -0.002 0.000 0.745 242 L CB -0.390 41.666 42.059 -0.005 0.000 0.894 242 L HN 0.028 nan 8.230 nan 0.000 0.432 243 V N -0.068 119.834 119.914 -0.020 0.000 2.490 243 V HA -0.242 3.878 4.120 0.000 0.000 0.250 243 V C 2.439 178.495 176.094 -0.063 0.000 1.061 243 V CA 1.690 63.955 62.300 -0.058 0.000 1.064 243 V CB -0.484 31.270 31.823 -0.115 0.000 0.670 243 V HN 0.485 nan 8.190 nan 0.000 0.461 244 A N -0.631 122.172 122.820 -0.028 0.000 2.238 244 A HA 0.015 4.335 4.320 0.000 0.000 0.208 244 A C 1.089 178.785 177.584 0.186 0.000 1.177 244 A CA 0.114 52.169 52.037 0.031 0.000 0.804 244 A CB -0.315 18.744 19.000 0.097 0.000 0.823 244 A HN 0.488 nan 8.150 nan 0.000 0.482 245 E N 1.645 121.909 120.200 0.106 0.000 2.480 245 E HA 0.232 4.582 4.350 0.000 0.000 0.258 245 E C -2.253 174.354 176.600 0.012 0.000 0.984 245 E CA -1.521 54.897 56.400 0.030 0.000 0.930 245 E CB 0.099 29.796 29.700 -0.004 0.000 0.936 245 E HN 0.250 nan 8.360 nan 0.000 0.466 246 P HA 0.098 nan 4.420 nan 0.000 0.269 246 P C -0.887 176.406 177.300 -0.012 0.000 1.217 246 P CA 0.303 63.396 63.100 -0.013 0.000 0.783 246 P CB 0.384 32.044 31.700 -0.067 0.000 0.898 247 E N 1.643 121.847 120.200 0.007 0.000 2.373 247 E HA 0.090 4.440 4.350 0.000 0.000 0.267 247 E C 0.308 176.902 176.600 -0.009 0.000 1.032 247 E CA -0.675 55.732 56.400 0.012 0.000 0.889 247 E CB 0.081 29.801 29.700 0.033 0.000 0.984 247 E HN 0.484 nan 8.360 nan 0.000 0.425 248 K N 1.256 121.643 120.400 -0.021 0.000 2.559 248 K HA 0.101 4.421 4.320 0.000 0.000 0.279 248 K C -0.343 176.173 176.600 -0.139 0.000 0.967 248 K CA 0.015 56.241 56.287 -0.102 0.000 1.000 248 K CB 0.197 32.622 32.500 -0.125 0.000 0.890 248 K HN 0.524 nan 8.250 nan 0.000 0.501 249 I N 2.995 123.410 120.570 -0.257 0.000 2.957 249 I HA 0.315 4.485 4.170 0.000 0.000 0.310 249 I C -0.844 174.999 176.117 -0.456 0.000 1.063 249 I CA -0.792 60.391 61.300 -0.195 0.000 1.033 249 I CB 1.574 39.525 38.000 -0.082 0.000 1.230 249 I HN 0.616 nan 8.210 nan 0.000 0.447 250 Y N 0.614 120.919 120.300 0.008 0.000 2.477 250 Y HA 0.482 5.032 4.550 0.000 0.000 0.347 250 Y C 0.839 176.743 175.900 0.006 0.000 0.981 250 Y CA -0.623 57.489 58.100 0.020 0.000 1.033 250 Y CB 2.065 40.540 38.460 0.024 0.000 1.245 250 Y HN 0.630 nan 8.280 nan 0.000 0.455 251 A N 2.570 125.488 122.820 0.164 0.000 1.897 251 A HA -0.012 4.308 4.320 0.000 0.000 0.215 251 A C 0.890 178.535 177.584 0.101 0.000 1.181 251 A CA 0.976 53.046 52.037 0.056 0.000 0.620 251 A CB -0.567 18.426 19.000 -0.012 0.000 0.821 251 A HN 0.917 nan 8.150 nan 0.000 0.443 252 M N -1.094 118.612 119.600 0.176 0.000 2.573 252 M HA -0.115 4.365 4.480 0.000 0.000 0.184 252 M C -2.428 173.939 176.300 0.112 0.000 0.953 252 M CA -0.142 55.231 55.300 0.122 0.000 0.592 252 M CB -1.952 30.692 32.600 0.074 0.000 1.151 252 M HN 0.171 nan 8.290 nan 0.000 0.850 253 P HA 0.118 nan 4.420 nan 0.000 0.270 253 P C -0.203 177.153 177.300 0.093 0.000 1.223 253 P CA -0.040 63.163 63.100 0.173 0.000 0.785 253 P CB 0.523 32.376 31.700 0.255 0.000 0.923 254 D N 1.226 121.670 120.400 0.072 0.000 2.280 254 D HA 0.154 4.795 4.640 0.000 0.000 0.243 254 D C -1.609 174.712 176.300 0.035 0.000 1.129 254 D CA -2.142 51.885 54.000 0.045 0.000 0.848 254 D CB 0.798 41.619 40.800 0.036 0.000 1.107 254 D HN 0.086 nan 8.370 nan 0.000 0.471 255 P HA -0.135 nan 4.420 nan 0.000 0.216 255 P C 1.352 178.659 177.300 0.012 0.000 1.150 255 P CA 1.467 64.576 63.100 0.015 0.000 0.837 255 P CB 0.055 31.761 31.700 0.010 0.000 0.786 256 T N -3.228 111.333 114.554 0.012 0.000 2.803 256 T HA -0.058 4.292 4.350 0.000 0.000 0.269 256 T C 0.860 175.566 174.700 0.009 0.000 1.052 256 T CA 0.711 62.817 62.100 0.009 0.000 1.136 256 T CB -1.160 67.714 68.868 0.010 0.000 0.864 256 T HN -0.158 nan 8.240 nan 0.000 0.467 257 V N 2.834 122.756 119.914 0.014 0.000 2.567 257 V HA 0.617 4.737 4.120 0.000 0.000 0.289 257 V C -1.408 174.693 176.094 0.012 0.000 1.049 257 V CA -1.278 61.030 62.300 0.013 0.000 0.969 257 V CB 0.912 32.746 31.823 0.019 0.000 0.995 257 V HN 0.333 nan 8.190 nan 0.000 0.471 258 P HA 0.254 nan 4.420 nan 0.000 0.285 258 P C -0.341 176.962 177.300 0.005 0.000 1.259 258 P CA -0.568 62.534 63.100 0.004 0.000 0.794 258 P CB 0.530 32.231 31.700 0.001 0.000 0.940 259 D N 1.781 122.181 120.400 0.001 0.000 2.571 259 D HA 0.223 4.863 4.640 0.000 0.000 0.231 259 D C 0.140 176.442 176.300 0.003 0.000 1.133 259 D CA 1.180 55.180 54.000 0.001 0.000 0.862 259 D CB 0.021 40.812 40.800 -0.015 0.000 1.179 259 D HN 0.386 nan 8.370 nan 0.000 0.474 260 S N 0.585 116.291 115.700 0.010 0.000 2.595 260 S HA 0.243 4.713 4.470 0.000 0.000 0.270 260 S C 0.436 175.043 174.600 0.012 0.000 1.145 260 S CA -0.303 57.901 58.200 0.007 0.000 0.825 260 S CB 1.309 64.512 63.200 0.004 0.000 1.107 260 S HN 0.474 nan 8.310 nan 0.000 0.461 261 D N 1.297 121.699 120.400 0.005 0.000 2.084 261 D HA -0.156 4.484 4.640 0.000 0.000 0.194 261 D C 1.860 178.158 176.300 -0.003 0.000 0.990 261 D CA 1.073 55.074 54.000 0.001 0.000 0.826 261 D CB -0.478 40.319 40.800 -0.005 0.000 0.971 261 D HN 0.450 nan 8.370 nan 0.000 0.453 262 I N 1.131 121.697 120.570 -0.007 0.000 2.335 262 I HA -0.195 3.975 4.170 0.000 0.000 0.251 262 I C 2.459 178.574 176.117 -0.002 0.000 1.129 262 I CA 0.947 62.241 61.300 -0.011 0.000 1.402 262 I CB -0.958 37.034 38.000 -0.013 0.000 1.069 262 I HN 0.172 nan 8.210 nan 0.000 0.424 263 K N 1.147 121.554 120.400 0.012 0.000 2.031 263 K HA -0.101 4.219 4.320 0.000 0.000 0.205 263 K C 2.254 178.881 176.600 0.044 0.000 1.049 263 K CA 1.351 57.655 56.287 0.028 0.000 0.939 263 K CB 0.081 32.604 32.500 0.039 0.000 0.717 263 K HN 0.201 nan 8.250 nan 0.000 0.438 264 A N 1.675 124.531 122.820 0.060 0.000 1.877 264 A HA -0.143 4.177 4.320 0.000 0.000 0.216 264 A C 2.177 179.755 177.584 -0.009 0.000 1.186 264 A CA 1.339 53.430 52.037 0.089 0.000 0.620 264 A CB -0.699 18.352 19.000 0.086 0.000 0.822 264 A HN 0.318 nan 8.150 nan 0.000 0.443 265 L N -0.933 120.282 121.223 -0.014 0.000 2.046 265 L HA -0.153 4.188 4.340 0.000 0.000 0.208 265 L C 2.765 179.624 176.870 -0.018 0.000 1.077 265 L CA 1.783 56.609 54.840 -0.022 0.000 0.747 265 L CB -0.873 41.154 42.059 -0.054 0.000 0.896 265 L HN 0.344 nan 8.230 nan 0.000 0.432 266 T N -1.092 113.448 114.554 -0.023 0.000 2.833 266 T HA -0.158 4.192 4.350 0.000 0.000 0.269 266 T C 1.852 176.523 174.700 -0.048 0.000 1.054 266 T CA 1.739 63.823 62.100 -0.027 0.000 1.135 266 T CB -0.151 68.708 68.868 -0.015 0.000 0.869 266 T HN 0.381 nan 8.240 nan 0.000 0.466 267 T N 2.451 116.958 114.554 -0.078 0.000 2.668 267 T HA 0.071 4.421 4.350 0.000 0.000 0.262 267 T C 2.006 176.555 174.700 -0.251 0.000 1.045 267 T CA 0.871 62.872 62.100 -0.166 0.000 1.152 267 T CB -0.465 68.239 68.868 -0.273 0.000 0.864 267 T HN 0.263 nan 8.240 nan 0.000 0.419 268 L N 0.680 121.733 121.223 -0.282 0.000 2.042 268 L HA -0.139 4.201 4.340 0.000 0.000 0.210 268 L C 2.895 179.649 176.870 -0.193 0.000 1.076 268 L CA 1.017 55.715 54.840 -0.236 0.000 0.749 268 L CB -0.943 41.028 42.059 -0.148 0.000 0.893 268 L HN 0.389 nan 8.230 nan 0.000 0.432 269 C N -0.291 118.900 119.300 -0.181 0.000 2.419 269 C HA -0.146 4.314 4.460 0.000 0.000 0.281 269 C C 2.548 177.298 174.990 -0.400 0.000 1.336 269 C CA 0.803 59.533 59.018 -0.481 0.000 1.770 269 C CB -0.799 26.784 27.740 -0.260 0.000 1.929 269 C HN 0.607 nan 8.230 nan 0.000 0.509 270 D N 0.704 121.011 120.400 -0.155 0.000 2.120 270 D HA -0.095 4.545 4.640 0.000 0.000 0.202 270 D C 2.046 178.255 176.300 -0.151 0.000 0.972 270 D CA 0.919 54.888 54.000 -0.053 0.000 0.837 270 D CB -0.442 40.371 40.800 0.023 0.000 0.989 270 D HN 0.296 nan 8.370 nan 0.000 0.469 271 L N 1.387 122.519 121.223 -0.152 0.000 1.970 271 L HA -0.077 4.263 4.340 0.000 0.000 0.212 271 L C 2.454 179.266 176.870 -0.097 0.000 1.071 271 L CA 2.658 57.428 54.840 -0.117 0.000 0.751 271 L CB -1.310 40.676 42.059 -0.122 0.000 0.889 271 L HN 0.082 nan 8.230 nan 0.000 0.432 272 A N -0.803 121.945 122.820 -0.121 0.000 1.903 272 A HA -0.365 3.955 4.320 0.000 0.000 0.219 272 A C 2.119 179.705 177.584 0.003 0.000 1.191 272 A CA 2.308 54.323 52.037 -0.037 0.000 0.638 272 A CB -1.308 17.654 19.000 -0.063 0.000 0.823 272 A HN 0.654 nan 8.150 nan 0.000 0.451 273 D N -1.284 119.061 120.400 -0.091 0.000 2.149 273 D HA -0.147 4.493 4.640 0.000 0.000 0.198 273 D C 2.221 178.502 176.300 -0.031 0.000 0.990 273 D CA 1.453 55.452 54.000 -0.001 0.000 0.839 273 D CB -0.048 40.740 40.800 -0.019 0.000 0.948 273 D HN 0.468 nan 8.370 nan 0.000 0.460 274 R N -0.028 120.428 120.500 -0.074 0.000 2.073 274 R HA -0.032 4.308 4.340 0.000 0.000 0.229 274 R C 2.230 178.523 176.300 -0.013 0.000 1.120 274 R CA 0.830 56.898 56.100 -0.055 0.000 0.967 274 R CB -0.130 30.130 30.300 -0.067 0.000 0.862 274 R HN 0.200 nan 8.270 nan 0.000 0.436 275 E N 1.040 121.237 120.200 -0.005 0.000 2.153 275 E HA -0.161 4.189 4.350 0.000 0.000 0.194 275 E C 1.993 178.617 176.600 0.040 0.000 0.988 275 E CA 0.971 57.378 56.400 0.011 0.000 0.811 275 E CB 0.014 29.722 29.700 0.014 0.000 0.746 275 E HN 0.327 nan 8.360 nan 0.000 0.466 276 L N -0.032 121.224 121.223 0.055 0.000 2.093 276 L HA -0.164 4.176 4.340 0.000 0.000 0.208 276 L C 2.474 179.374 176.870 0.051 0.000 1.085 276 L CA 0.583 55.460 54.840 0.061 0.000 0.755 276 L CB -0.245 41.826 42.059 0.020 0.000 0.904 276 L HN 0.002 nan 8.230 nan 0.000 0.435 277 V N -1.059 118.876 119.914 0.035 0.000 2.515 277 V HA -0.214 3.906 4.120 0.000 0.000 0.250 277 V C 2.366 178.499 176.094 0.065 0.000 1.058 277 V CA 1.187 63.511 62.300 0.040 0.000 1.064 277 V CB -0.123 31.713 31.823 0.022 0.000 0.675 277 V HN 0.189 nan 8.190 nan 0.000 0.461 278 V N -0.044 119.906 119.914 0.061 0.000 2.307 278 V HA -0.237 3.883 4.120 0.000 0.000 0.245 278 V C 2.203 178.378 176.094 0.135 0.000 1.045 278 V CA 2.179 64.525 62.300 0.077 0.000 1.024 278 V CB -0.407 31.436 31.823 0.034 0.000 0.651 278 V HN 0.427 nan 8.190 nan 0.000 0.449 279 I N -0.263 120.382 120.570 0.124 0.000 2.208 279 I HA -0.274 3.896 4.170 0.000 0.000 0.245 279 I C 2.268 178.558 176.117 0.288 0.000 1.097 279 I CA 1.828 63.260 61.300 0.220 0.000 1.363 279 I CB -0.342 37.756 38.000 0.163 0.000 1.051 279 I HN 0.247 nan 8.210 nan 0.000 0.413 280 I N 0.639 121.313 120.570 0.173 0.000 2.361 280 I HA -0.207 3.963 4.170 0.000 0.000 0.251 280 I C 2.588 178.781 176.117 0.126 0.000 1.133 280 I CA 1.502 62.882 61.300 0.133 0.000 1.413 280 I CB -0.806 37.251 38.000 0.095 0.000 1.073 280 I HN 0.280 nan 8.210 nan 0.000 0.424 281 G N 0.065 108.957 108.800 0.155 0.000 2.394 281 G HA2 -0.277 3.683 3.960 0.000 0.000 0.215 281 G HA3 -0.277 3.683 3.960 0.000 0.000 0.215 281 G C 1.384 176.419 174.900 0.225 0.000 1.165 281 G CA 0.295 45.490 45.100 0.159 0.000 0.784 281 G HN 0.518 nan 8.290 nan 0.000 0.535 282 W N 2.002 123.339 121.300 0.062 0.000 2.355 282 W HA 0.053 4.713 4.660 0.000 0.000 0.309 282 W C 2.621 179.133 176.519 -0.011 0.000 1.206 282 W CA 2.226 59.606 57.345 0.058 0.000 1.284 282 W CB -0.345 29.110 29.460 -0.008 0.000 1.145 282 W HN 0.244 nan 8.180 nan 0.000 0.502 283 A N 0.874 123.520 122.820 -0.291 0.000 1.917 283 A HA -0.286 4.034 4.320 0.000 0.000 0.219 283 A C 1.925 179.157 177.584 -0.588 0.000 1.182 283 A CA 2.287 53.804 52.037 -0.866 0.000 0.633 283 A CB -0.910 17.650 19.000 -0.733 0.000 0.819 283 A HN 0.430 nan 8.150 nan 0.000 0.448 284 K N -1.209 119.083 120.400 -0.180 0.000 2.442 284 K HA -0.109 4.211 4.320 0.000 0.000 0.198 284 K C 1.232 177.687 176.600 -0.243 0.000 1.044 284 K CA 1.046 57.292 56.287 -0.068 0.000 0.948 284 K CB -0.140 32.291 32.500 -0.115 0.000 0.762 284 K HN 0.609 nan 8.250 nan 0.000 0.472 285 H N -0.429 118.555 119.070 -0.144 0.000 2.586 285 H HA 0.187 4.743 4.556 -0.000 0.000 0.273 285 H C 0.191 175.445 175.328 -0.122 0.000 0.997 285 H CA -0.058 55.952 56.048 -0.064 0.000 1.177 285 H CB 0.351 30.098 29.762 -0.025 0.000 1.471 285 H HN 0.043 nan 8.280 nan 0.000 0.538 286 I N 3.577 123.970 120.570 -0.295 0.000 2.533 286 I HA 0.036 4.206 4.170 0.000 0.000 0.284 286 I C -1.999 174.001 176.117 -0.195 0.000 1.109 286 I CA -1.629 59.463 61.300 -0.348 0.000 1.412 286 I CB 0.659 38.320 38.000 -0.565 0.000 1.396 286 I HN -0.197 nan 8.210 nan 0.000 0.543 287 P HA -0.017 nan 4.420 nan 0.000 0.260 287 P C 0.843 178.071 177.300 -0.119 0.000 1.185 287 P CA 0.882 63.817 63.100 -0.275 0.000 0.763 287 P CB 0.475 31.953 31.700 -0.369 0.000 0.776 288 G N 2.977 111.734 108.800 -0.071 0.000 2.299 288 G HA2 -0.394 3.566 3.960 0.000 0.000 0.237 288 G HA3 -0.394 3.566 3.960 0.000 0.000 0.237 288 G C 0.902 175.801 174.900 -0.003 0.000 1.027 288 G CA 0.211 45.289 45.100 -0.037 0.000 0.619 288 G HN 0.477 nan 8.290 nan 0.000 0.513 289 F N 3.030 122.897 119.950 -0.137 0.000 2.069 289 F HA -0.070 4.457 4.527 -0.000 0.000 0.298 289 F C 2.779 178.514 175.800 -0.107 0.000 1.113 289 F CA 2.825 60.747 58.000 -0.131 0.000 1.214 289 F CB -0.421 38.469 39.000 -0.183 0.000 0.978 289 F HN 0.253 nan 8.300 nan 0.000 0.474 290 S N -0.833 114.850 115.700 -0.028 0.000 2.419 290 S HA -0.217 4.253 4.470 0.000 0.000 0.235 290 S C 1.858 176.355 174.600 -0.172 0.000 1.019 290 S CA 1.555 59.680 58.200 -0.125 0.000 0.982 290 S CB -1.097 62.072 63.200 -0.051 0.000 0.789 290 S HN 0.484 nan 8.310 nan 0.000 0.490 291 T N 2.881 117.352 114.554 -0.137 0.000 2.759 291 T HA 0.035 4.385 4.350 0.000 0.000 0.269 291 T C 0.975 175.583 174.700 -0.153 0.000 1.042 291 T CA 0.701 62.731 62.100 -0.117 0.000 1.140 291 T CB -0.558 68.260 68.868 -0.083 0.000 0.864 291 T HN 0.303 nan 8.240 nan 0.000 0.455 292 L N 1.447 122.529 121.223 -0.234 0.000 2.394 292 L HA 0.135 4.475 4.340 0.000 0.000 0.229 292 L C 1.117 177.857 176.870 -0.216 0.000 1.225 292 L CA -0.539 54.158 54.840 -0.239 0.000 0.829 292 L CB -0.132 41.713 42.059 -0.356 0.000 1.195 292 L HN 0.230 nan 8.230 nan 0.000 0.548 293 S N -0.891 114.704 115.700 -0.175 0.000 2.646 293 S HA 0.302 4.772 4.470 0.000 0.000 0.276 293 S C 0.975 175.483 174.600 -0.152 0.000 1.222 293 S CA -0.855 57.265 58.200 -0.132 0.000 1.014 293 S CB 1.218 64.366 63.200 -0.087 0.000 0.991 293 S HN 0.545 nan 8.310 nan 0.000 0.533 294 L N 1.323 122.479 121.223 -0.112 0.000 2.043 294 L HA -0.194 4.146 4.340 0.000 0.000 0.212 294 L C 3.041 179.868 176.870 -0.071 0.000 1.075 294 L CA 1.870 56.655 54.840 -0.092 0.000 0.752 294 L CB -1.111 40.914 42.059 -0.055 0.000 0.891 294 L HN 0.987 nan 8.230 nan 0.000 0.432 295 A N -0.109 122.678 122.820 -0.056 0.000 1.873 295 A HA -0.280 4.040 4.320 0.000 0.000 0.218 295 A C 1.926 179.494 177.584 -0.027 0.000 1.193 295 A CA 2.276 54.294 52.037 -0.033 0.000 0.629 295 A CB -0.643 18.341 19.000 -0.027 0.000 0.826 295 A HN 0.389 nan 8.150 nan 0.000 0.447 296 D N -0.602 119.765 120.400 -0.056 0.000 2.097 296 D HA -0.138 4.502 4.640 0.000 0.000 0.195 296 D C 2.258 178.518 176.300 -0.067 0.000 0.989 296 D CA 1.490 55.458 54.000 -0.054 0.000 0.827 296 D CB -0.515 40.230 40.800 -0.091 0.000 0.966 296 D HN 0.634 nan 8.370 nan 0.000 0.456 297 Q N -0.207 119.481 119.800 -0.187 0.000 2.077 297 Q HA -0.155 4.185 4.340 0.000 0.000 0.206 297 Q C 2.355 178.425 176.000 0.117 0.000 0.989 297 Q CA 1.261 56.930 55.803 -0.224 0.000 0.853 297 Q CB -0.157 28.352 28.738 -0.381 0.000 0.907 297 Q HN 0.361 nan 8.270 nan 0.000 0.418 298 M N -0.097 119.539 119.600 0.059 0.000 2.086 298 M HA -0.167 4.313 4.480 0.000 0.000 0.261 298 M C 2.390 178.760 176.300 0.118 0.000 1.067 298 M CA 1.205 56.559 55.300 0.091 0.000 1.116 298 M CB -0.240 32.384 32.600 0.040 0.000 1.348 298 M HN 0.080 nan 8.290 nan 0.000 0.407 299 S N 1.142 116.901 115.700 0.100 0.000 2.365 299 S HA -0.136 4.334 4.470 0.000 0.000 0.225 299 S C 1.897 176.592 174.600 0.159 0.000 1.039 299 S CA 1.315 59.594 58.200 0.132 0.000 1.033 299 S CB -0.598 62.676 63.200 0.124 0.000 0.887 299 S HN 0.380 nan 8.310 nan 0.000 0.447 300 L N 0.844 122.168 121.223 0.168 0.000 2.012 300 L HA -0.153 4.187 4.340 0.000 0.000 0.210 300 L C 2.379 179.378 176.870 0.216 0.000 1.073 300 L CA 1.292 56.248 54.840 0.194 0.000 0.748 300 L CB -0.733 41.489 42.059 0.272 0.000 0.891 300 L HN 0.297 nan 8.230 nan 0.000 0.431 301 L N -0.569 120.805 121.223 0.252 0.000 2.046 301 L HA -0.219 4.121 4.340 0.000 0.000 0.208 301 L C 2.752 179.834 176.870 0.353 0.000 1.077 301 L CA 1.255 56.255 54.840 0.266 0.000 0.747 301 L CB -0.445 41.753 42.059 0.232 0.000 0.896 301 L HN 0.383 nan 8.230 nan 0.000 0.432 302 Q N -1.298 118.675 119.800 0.288 0.000 2.364 302 Q HA -0.104 4.236 4.340 0.000 0.000 0.207 302 Q C 2.160 178.411 176.000 0.420 0.000 0.970 302 Q CA 1.175 57.192 55.803 0.357 0.000 0.888 302 Q CB -0.011 28.843 28.738 0.194 0.000 0.951 302 Q HN 0.362 nan 8.270 nan 0.000 0.469 303 S N 0.053 115.912 115.700 0.265 0.000 2.441 303 S HA 0.143 4.613 4.470 0.000 0.000 0.224 303 S C 1.659 176.285 174.600 0.042 0.000 1.043 303 S CA 0.583 58.865 58.200 0.137 0.000 0.948 303 S CB 0.320 63.581 63.200 0.101 0.000 0.810 303 S HN 0.441 nan 8.310 nan 0.000 0.504 304 A N 1.099 123.975 122.820 0.093 0.000 2.390 304 A HA 0.178 4.498 4.320 0.000 0.000 0.232 304 A C 1.659 179.249 177.584 0.010 0.000 1.233 304 A CA -0.272 51.775 52.037 0.016 0.000 0.907 304 A CB -0.569 18.470 19.000 0.064 0.000 0.967 304 A HN 0.774 nan 8.150 nan 0.000 0.512 305 W N -0.780 120.546 121.300 0.044 0.000 2.321 305 W HA -0.288 4.372 4.660 0.000 0.000 0.306 305 W C 1.353 177.884 176.519 0.020 0.000 1.217 305 W CA 1.782 59.151 57.345 0.041 0.000 1.257 305 W CB -1.027 28.461 29.460 0.046 0.000 1.145 305 W HN 0.360 nan 8.180 nan 0.000 0.509 306 M N 1.997 121.065 119.600 -0.886 0.000 2.319 306 M HA -0.068 4.412 4.480 0.000 0.000 0.265 306 M C 1.957 178.059 176.300 -0.332 0.000 1.068 306 M CA 1.722 56.545 55.300 -0.795 0.000 1.118 306 M CB -0.656 31.227 32.600 -1.194 0.000 1.395 306 M HN 0.058 nan 8.290 nan 0.000 0.435 307 E N -0.211 119.845 120.200 -0.241 0.000 2.107 307 E HA -0.130 4.220 4.350 0.000 0.000 0.191 307 E C 2.008 178.573 176.600 -0.058 0.000 0.982 307 E CA 1.508 57.837 56.400 -0.118 0.000 0.809 307 E CB -0.230 29.424 29.700 -0.077 0.000 0.756 307 E HN 0.559 nan 8.360 nan 0.000 0.459 308 I N 1.229 121.778 120.570 -0.035 0.000 2.142 308 I HA -0.292 3.878 4.170 0.000 0.000 0.240 308 I C 2.491 178.581 176.117 -0.046 0.000 1.078 308 I CA 1.045 62.321 61.300 -0.041 0.000 1.343 308 I CB -0.366 37.629 38.000 -0.008 0.000 1.046 308 I HN 0.105 nan 8.210 nan 0.000 0.405 309 L N 0.607 121.826 121.223 -0.007 0.000 2.013 309 L HA -0.259 4.081 4.340 0.000 0.000 0.212 309 L C 2.582 179.417 176.870 -0.058 0.000 1.073 309 L CA 1.716 56.553 54.840 -0.004 0.000 0.753 309 L CB -0.469 41.629 42.059 0.066 0.000 0.890 309 L HN 0.255 nan 8.230 nan 0.000 0.432 310 I N -1.068 119.457 120.570 -0.075 0.000 2.315 310 I HA -0.280 3.890 4.170 0.000 0.000 0.248 310 I C 2.358 178.454 176.117 -0.036 0.000 1.117 310 I CA 0.665 61.910 61.300 -0.092 0.000 1.404 310 I CB -0.144 37.805 38.000 -0.086 0.000 1.071 310 I HN 0.217 nan 8.210 nan 0.000 0.419 311 L N 1.040 122.282 121.223 0.032 0.000 2.093 311 L HA -0.062 4.278 4.340 0.000 0.000 0.208 311 L C 2.405 179.381 176.870 0.176 0.000 1.085 311 L CA 1.860 56.792 54.840 0.152 0.000 0.755 311 L CB -1.368 40.801 42.059 0.184 0.000 0.904 311 L HN 0.191 nan 8.230 nan 0.000 0.435 312 G N -1.500 107.362 108.800 0.104 0.000 2.414 312 G HA2 -0.186 3.774 3.960 0.000 0.000 0.215 312 G HA3 -0.186 3.774 3.960 0.000 0.000 0.215 312 G C 1.617 176.457 174.900 -0.101 0.000 1.188 312 G CA 0.957 46.084 45.100 0.045 0.000 0.783 312 G HN 0.270 nan 8.290 nan 0.000 0.537 313 V N 0.510 120.328 119.914 -0.161 0.000 2.392 313 V HA -0.184 3.936 4.120 0.000 0.000 0.249 313 V C 3.021 178.983 176.094 -0.221 0.000 1.059 313 V CA 1.514 63.644 62.300 -0.284 0.000 1.051 313 V CB -0.406 31.106 31.823 -0.518 0.000 0.658 313 V HN 0.239 nan 8.190 nan 0.000 0.455 314 V N -1.157 118.679 119.914 -0.130 0.000 2.307 314 V HA -0.294 3.826 4.120 0.000 0.000 0.245 314 V C 2.149 178.189 176.094 -0.090 0.000 1.045 314 V CA 2.460 64.729 62.300 -0.052 0.000 1.024 314 V CB -0.697 31.184 31.823 0.096 0.000 0.651 314 V HN 0.652 nan 8.190 nan 0.000 0.449 315 Y N 1.120 121.210 120.300 -0.350 0.000 2.181 315 Y HA -0.237 4.313 4.550 0.000 0.000 0.288 315 Y C 2.734 178.420 175.900 -0.356 0.000 1.146 315 Y CA 1.727 59.492 58.100 -0.558 0.000 1.164 315 Y CB -0.063 37.548 38.460 -1.415 0.000 0.982 315 Y HN 0.112 nan 8.280 nan 0.000 0.515 316 R N -0.661 119.647 120.500 -0.319 0.000 2.120 316 R HA -0.104 4.236 4.340 0.000 0.000 0.234 316 R C 1.926 178.129 176.300 -0.162 0.000 1.123 316 R CA 1.384 57.333 56.100 -0.252 0.000 0.975 316 R CB -0.352 29.843 30.300 -0.175 0.000 0.866 316 R HN 0.210 nan 8.270 nan 0.000 0.446 317 S N 1.039 116.642 115.700 -0.161 0.000 2.603 317 S HA 0.127 4.597 4.470 0.000 0.000 0.220 317 S C 1.712 176.343 174.600 0.052 0.000 0.967 317 S CA 0.164 58.331 58.200 -0.055 0.000 0.920 317 S CB 0.019 63.154 63.200 -0.109 0.000 0.773 317 S HN 0.221 nan 8.310 nan 0.000 0.529 318 L N 1.645 122.820 121.223 -0.080 0.000 2.083 318 L HA -0.110 4.230 4.340 0.000 0.000 0.209 318 L C 2.503 179.347 176.870 -0.044 0.000 1.083 318 L CA 1.432 56.217 54.840 -0.092 0.000 0.752 318 L CB -0.874 41.033 42.059 -0.253 0.000 0.899 318 L HN 0.434 nan 8.230 nan 0.000 0.433 319 S N -1.137 114.539 115.700 -0.040 0.000 2.489 319 S HA 0.036 4.506 4.470 0.000 0.000 0.228 319 S C 0.740 175.209 174.600 -0.218 0.000 0.995 319 S CA -0.036 58.069 58.200 -0.158 0.000 0.934 319 S CB -0.323 62.711 63.200 -0.278 0.000 0.771 319 S HN 0.090 nan 8.310 nan 0.000 0.522 320 F N 1.839 121.743 119.950 -0.078 0.000 2.251 320 F HA 0.651 5.178 4.527 -0.000 0.000 0.302 320 F C 0.753 176.530 175.800 -0.039 0.000 1.143 320 F CA -1.247 56.722 58.000 -0.051 0.000 1.104 320 F CB 0.332 39.305 39.000 -0.045 0.000 1.516 320 F HN 0.044 nan 8.300 nan 0.000 0.511 321 E N -0.136 120.188 120.200 0.207 0.000 2.274 321 E HA 0.195 4.545 4.350 0.000 0.000 0.269 321 E C -1.356 175.298 176.600 0.090 0.000 0.891 321 E CA -0.491 55.969 56.400 0.100 0.000 0.784 321 E CB 0.774 30.506 29.700 0.053 0.000 1.225 321 E HN 0.578 nan 8.360 nan 0.000 0.412 322 D N 2.558 122.994 120.400 0.060 0.000 2.792 322 D HA -0.217 4.424 4.640 0.000 0.000 0.231 322 D C -0.595 175.731 176.300 0.043 0.000 1.160 322 D CA 1.376 55.401 54.000 0.042 0.000 0.697 322 D CB -0.440 40.380 40.800 0.034 0.000 1.070 322 D HN 0.565 nan 8.370 nan 0.000 0.426 323 E N -0.664 119.564 120.200 0.046 0.000 2.343 323 E HA 0.634 4.984 4.350 0.000 0.000 0.270 323 E C -0.221 176.346 176.600 -0.056 0.000 0.895 323 E CA -0.814 55.588 56.400 0.004 0.000 0.767 323 E CB 2.066 31.765 29.700 -0.001 0.000 1.248 323 E HN -0.027 nan 8.360 nan 0.000 0.440 324 L N 2.229 123.419 121.223 -0.055 0.000 2.342 324 L HA 0.348 4.688 4.340 0.000 0.000 0.276 324 L C -0.582 176.230 176.870 -0.097 0.000 0.997 324 L CA -0.867 53.928 54.840 -0.075 0.000 0.838 324 L CB 1.683 43.771 42.059 0.048 0.000 1.224 324 L HN 0.309 nan 8.230 nan 0.000 0.416 325 V N 4.149 123.894 119.914 -0.281 0.000 2.149 325 V HA -0.038 4.082 4.120 0.000 0.000 0.245 325 V C 0.780 176.800 176.094 -0.124 0.000 1.349 325 V CA 0.035 62.168 62.300 -0.278 0.000 1.289 325 V CB -0.791 30.751 31.823 -0.468 0.000 1.401 325 V HN 0.637 nan 8.190 nan 0.000 0.501 326 Y N 2.183 122.436 120.300 -0.078 0.000 2.483 326 Y HA 0.173 4.723 4.550 0.000 0.000 0.291 326 Y C 1.301 177.158 175.900 -0.072 0.000 1.143 326 Y CA 1.058 59.124 58.100 -0.056 0.000 1.289 326 Y CB 0.203 38.649 38.460 -0.024 0.000 0.983 326 Y HN 0.663 nan 8.280 nan 0.000 0.556 327 A N -1.618 121.251 122.820 0.080 0.000 2.549 327 A HA 0.273 4.593 4.320 0.000 0.000 0.291 327 A C 0.018 177.595 177.584 -0.013 0.000 1.034 327 A CA -0.444 51.586 52.037 -0.011 0.000 0.655 327 A CB 0.032 19.048 19.000 0.027 0.000 1.299 327 A HN -0.058 nan 8.150 nan 0.000 0.427 328 D N 0.579 120.932 120.400 -0.077 0.000 2.117 328 D HA -0.139 4.501 4.640 0.000 0.000 0.197 328 D C 1.126 177.482 176.300 0.094 0.000 0.987 328 D CA 2.056 56.059 54.000 0.006 0.000 0.829 328 D CB 0.043 40.855 40.800 0.020 0.000 0.961 328 D HN 0.730 nan 8.370 nan 0.000 0.460 329 D N -1.532 118.972 120.400 0.173 0.000 2.336 329 D HA -0.154 4.486 4.640 0.000 0.000 0.229 329 D C -0.101 176.311 176.300 0.187 0.000 1.061 329 D CA -0.059 54.063 54.000 0.204 0.000 0.875 329 D CB -0.429 40.559 40.800 0.313 0.000 0.904 329 D HN 0.266 nan 8.370 nan 0.000 0.525 330 Y N 0.649 120.966 120.300 0.028 0.000 2.516 330 Y HA 0.333 4.883 4.550 0.000 0.000 0.329 330 Y C -0.893 175.003 175.900 -0.006 0.000 1.095 330 Y CA -0.721 57.385 58.100 0.010 0.000 1.213 330 Y CB 0.324 38.793 38.460 0.015 0.000 1.109 330 Y HN -0.205 nan 8.280 nan 0.000 0.630 331 I N 4.448 125.003 120.570 -0.025 0.000 2.331 331 I HA 0.347 4.517 4.170 0.000 0.000 0.292 331 I C -0.178 175.911 176.117 -0.046 0.000 0.998 331 I CA -0.289 60.983 61.300 -0.047 0.000 1.267 331 I CB 1.262 39.163 38.000 -0.165 0.000 1.386 331 I HN 0.375 nan 8.210 nan 0.000 0.476 332 M N 5.672 125.299 119.600 0.046 0.000 2.363 332 M HA 0.308 4.788 4.480 0.000 0.000 0.343 332 M C -0.842 175.471 176.300 0.023 0.000 1.165 332 M CA -0.630 54.691 55.300 0.035 0.000 1.046 332 M CB 1.524 34.183 32.600 0.099 0.000 1.648 332 M HN 0.541 nan 8.290 nan 0.000 0.452 333 D N -0.295 120.110 120.400 0.009 0.000 2.553 333 D HA 0.217 4.857 4.640 0.000 0.000 0.249 333 D C 0.460 176.773 176.300 0.021 0.000 1.062 333 D CA -0.719 53.291 54.000 0.015 0.000 1.085 333 D CB 0.545 41.349 40.800 0.008 0.000 1.350 333 D HN 0.663 nan 8.370 nan 0.000 0.575 334 E N -0.501 119.712 120.200 0.021 0.000 2.065 334 E HA -0.285 4.065 4.350 0.000 0.000 0.201 334 E C 0.871 177.480 176.600 0.016 0.000 1.016 334 E CA 1.994 58.406 56.400 0.021 0.000 0.818 334 E CB -0.023 29.688 29.700 0.018 0.000 0.749 334 E HN 0.427 nan 8.360 nan 0.000 0.453 335 D N 0.076 120.482 120.400 0.009 0.000 2.117 335 D HA -0.177 4.463 4.640 0.000 0.000 0.197 335 D C 2.084 178.385 176.300 0.001 0.000 0.987 335 D CA 1.035 55.037 54.000 0.004 0.000 0.829 335 D CB -0.380 40.419 40.800 -0.000 0.000 0.961 335 D HN 0.359 nan 8.370 nan 0.000 0.460 336 Q N 0.476 120.273 119.800 -0.004 0.000 2.096 336 Q HA -0.112 4.228 4.340 0.000 0.000 0.204 336 Q C 2.341 178.343 176.000 0.003 0.000 0.982 336 Q CA 1.295 57.092 55.803 -0.011 0.000 0.850 336 Q CB -0.085 28.636 28.738 -0.029 0.000 0.901 336 Q HN 0.158 nan 8.270 nan 0.000 0.422 337 S N 1.458 117.167 115.700 0.015 0.000 2.351 337 S HA -0.196 4.274 4.470 0.000 0.000 0.220 337 S C 1.818 176.431 174.600 0.021 0.000 1.035 337 S CA 1.766 59.981 58.200 0.025 0.000 1.031 337 S CB -0.279 62.946 63.200 0.042 0.000 0.928 337 S HN 0.407 nan 8.310 nan 0.000 0.433 338 K N 1.651 122.063 120.400 0.020 0.000 2.063 338 K HA -0.058 4.262 4.320 0.000 0.000 0.208 338 K C 1.890 178.499 176.600 0.015 0.000 1.048 338 K CA 1.266 57.565 56.287 0.020 0.000 0.928 338 K CB -0.697 31.814 32.500 0.017 0.000 0.713 338 K HN 0.302 nan 8.250 nan 0.000 0.442 339 L N 0.652 121.881 121.223 0.010 0.000 2.362 339 L HA -0.037 4.303 4.340 0.000 0.000 0.219 339 L C 2.388 179.261 176.870 0.006 0.000 1.134 339 L CA 0.843 55.686 54.840 0.006 0.000 0.807 339 L CB -0.534 41.526 42.059 0.001 0.000 0.927 339 L HN 0.320 nan 8.230 nan 0.000 0.447 340 A N -0.412 122.413 122.820 0.008 0.000 2.238 340 A HA 0.367 4.687 4.320 0.000 0.000 0.210 340 A C 1.627 179.215 177.584 0.008 0.000 1.179 340 A CA 0.613 52.653 52.037 0.005 0.000 0.827 340 A CB -0.067 18.934 19.000 0.002 0.000 0.856 340 A HN 0.457 nan 8.150 nan 0.000 0.488 341 G N -0.728 108.084 108.800 0.021 0.000 2.212 341 G HA2 -0.184 3.776 3.960 0.000 0.000 0.255 341 G HA3 -0.184 3.776 3.960 0.000 0.000 0.255 341 G C 0.114 175.049 174.900 0.058 0.000 1.062 341 G CA 0.416 45.544 45.100 0.045 0.000 0.815 341 G HN 0.735 nan 8.290 nan 0.000 0.497 342 L N -0.927 120.312 121.223 0.027 0.000 3.320 342 L HA 0.355 4.695 4.340 0.000 0.000 0.331 342 L C 1.708 178.598 176.870 0.033 0.000 1.306 342 L CA -0.358 54.487 54.840 0.007 0.000 0.892 342 L CB 0.517 42.573 42.059 -0.005 0.000 1.337 342 L HN 0.193 nan 8.230 nan 0.000 0.604 343 L N -0.667 120.578 121.223 0.037 0.000 2.240 343 L HA 0.040 4.380 4.340 0.000 0.000 0.211 343 L C 1.772 178.664 176.870 0.038 0.000 1.106 343 L CA 1.787 56.650 54.840 0.037 0.000 0.793 343 L CB 0.017 42.094 42.059 0.031 0.000 0.927 343 L HN 0.217 nan 8.230 nan 0.000 0.446 344 D N -0.551 119.873 120.400 0.041 0.000 2.162 344 D HA -0.118 4.522 4.640 0.000 0.000 0.203 344 D C 2.054 178.377 176.300 0.038 0.000 0.967 344 D CA 1.392 55.416 54.000 0.040 0.000 0.840 344 D CB 0.057 40.886 40.800 0.050 0.000 0.972 344 D HN 0.359 nan 8.370 nan 0.000 0.482 345 L N 0.991 122.238 121.223 0.040 0.000 2.044 345 L HA -0.009 4.331 4.340 0.000 0.000 0.205 345 L C 1.474 178.371 176.870 0.046 0.000 1.075 345 L CA 1.658 56.520 54.840 0.038 0.000 0.747 345 L CB -0.580 41.493 42.059 0.023 0.000 0.903 345 L HN -0.085 nan 8.230 nan 0.000 0.435 346 N N -0.434 118.305 118.700 0.065 0.000 2.309 346 N HA -0.181 4.559 4.740 0.000 0.000 0.182 346 N C 1.473 177.010 175.510 0.046 0.000 1.018 346 N CA 1.089 54.188 53.050 0.082 0.000 0.876 346 N CB -0.206 38.356 38.487 0.125 0.000 0.972 346 N HN 0.542 nan 8.380 nan 0.000 0.434 347 N N 0.290 119.012 118.700 0.036 0.000 2.331 347 N HA -0.045 4.695 4.740 0.000 0.000 0.180 347 N C 1.650 177.166 175.510 0.010 0.000 1.019 347 N CA 0.360 53.423 53.050 0.022 0.000 0.881 347 N CB 0.137 38.637 38.487 0.021 0.000 0.972 347 N HN 0.200 nan 8.380 nan 0.000 0.435 348 A N 0.940 123.766 122.820 0.010 0.000 1.878 348 A HA 0.024 4.344 4.320 0.000 0.000 0.213 348 A C 1.968 179.543 177.584 -0.015 0.000 1.192 348 A CA 0.506 52.541 52.037 -0.004 0.000 0.619 348 A CB -0.430 18.571 19.000 0.001 0.000 0.837 348 A HN 0.194 nan 8.150 nan 0.000 0.446 349 I N -0.010 120.555 120.570 -0.010 0.000 2.423 349 I HA -0.259 3.911 4.170 0.000 0.000 0.254 349 I C 2.025 178.127 176.117 -0.026 0.000 1.151 349 I CA 1.069 62.354 61.300 -0.025 0.000 1.421 349 I CB -0.302 37.676 38.000 -0.037 0.000 1.079 349 I HN 0.273 nan 8.210 nan 0.000 0.431 350 L N -0.160 121.055 121.223 -0.015 0.000 2.395 350 L HA -0.135 4.205 4.340 0.000 0.000 0.218 350 L C 2.507 179.363 176.870 -0.023 0.000 1.130 350 L CA 0.679 55.512 54.840 -0.012 0.000 0.826 350 L CB -0.374 41.686 42.059 0.002 0.000 0.941 350 L HN 0.311 nan 8.230 nan 0.000 0.451 351 Q N 0.054 119.833 119.800 -0.034 0.000 2.079 351 Q HA -0.181 4.159 4.340 0.000 0.000 0.200 351 Q C 2.360 178.304 176.000 -0.095 0.000 0.974 351 Q CA 1.368 57.139 55.803 -0.052 0.000 0.840 351 Q CB 0.002 28.711 28.738 -0.049 0.000 0.898 351 Q HN 0.511 nan 8.270 nan 0.000 0.430 352 L N -0.362 120.794 121.223 -0.110 0.000 2.017 352 L HA -0.213 4.127 4.340 0.000 0.000 0.208 352 L C 2.371 179.135 176.870 -0.176 0.000 1.073 352 L CA 0.841 55.554 54.840 -0.211 0.000 0.745 352 L CB -0.577 41.413 42.059 -0.115 0.000 0.894 352 L HN 0.110 nan 8.230 nan 0.000 0.432 353 V N 0.218 120.117 119.914 -0.025 0.000 2.252 353 V HA -0.377 3.743 4.120 0.000 0.000 0.249 353 V C 2.593 178.700 176.094 0.023 0.000 1.056 353 V CA 2.283 64.611 62.300 0.046 0.000 1.022 353 V CB -0.642 31.194 31.823 0.022 0.000 0.641 353 V HN 0.472 nan 8.190 nan 0.000 0.445 354 K N 0.239 120.628 120.400 -0.017 0.000 2.044 354 K HA -0.319 4.001 4.320 0.000 0.000 0.210 354 K C 2.229 178.812 176.600 -0.029 0.000 1.049 354 K CA 2.288 58.565 56.287 -0.016 0.000 0.927 354 K CB -0.182 32.303 32.500 -0.025 0.000 0.713 354 K HN 0.310 nan 8.250 nan 0.000 0.443 355 K N -0.179 120.163 120.400 -0.096 0.000 2.026 355 K HA -0.161 4.159 4.320 0.000 0.000 0.208 355 K C 1.974 178.542 176.600 -0.053 0.000 1.048 355 K CA 1.701 57.908 56.287 -0.133 0.000 0.929 355 K CB -0.394 31.938 32.500 -0.280 0.000 0.713 355 K HN 0.195 nan 8.250 nan 0.000 0.439 356 Y N 0.995 121.301 120.300 0.010 0.000 2.293 356 Y HA -0.073 4.477 4.550 -0.000 0.000 0.291 356 Y C 1.908 177.815 175.900 0.012 0.000 1.137 356 Y CA 1.101 59.214 58.100 0.021 0.000 1.202 356 Y CB -0.204 38.277 38.460 0.035 0.000 0.990 356 Y HN 0.078 nan 8.280 nan 0.000 0.537 357 K N -0.178 120.312 120.400 0.150 0.000 2.057 357 K HA -0.130 4.190 4.320 0.000 0.000 0.206 357 K C 2.235 178.871 176.600 0.060 0.000 1.050 357 K CA 1.608 57.942 56.287 0.078 0.000 0.935 357 K CB -0.309 32.217 32.500 0.042 0.000 0.715 357 K HN 0.319 nan 8.250 nan 0.000 0.439 358 S N 0.375 116.105 115.700 0.049 0.000 2.515 358 S HA -0.057 4.413 4.470 0.000 0.000 0.231 358 S C 1.795 176.422 174.600 0.045 0.000 0.987 358 S CA 0.813 59.033 58.200 0.034 0.000 0.936 358 S CB -0.145 63.065 63.200 0.016 0.000 0.766 358 S HN 0.194 nan 8.310 nan 0.000 0.528 359 M N 0.314 119.958 119.600 0.073 0.000 2.516 359 M HA 0.299 4.780 4.480 0.000 0.000 0.259 359 M C 0.014 176.353 176.300 0.065 0.000 1.146 359 M CA 0.227 55.570 55.300 0.072 0.000 1.122 359 M CB -0.045 32.625 32.600 0.117 0.000 1.341 359 M HN 0.103 nan 8.290 nan 0.000 0.478 360 K N 1.467 121.914 120.400 0.079 0.000 3.203 360 K HA -0.130 4.190 4.320 0.000 0.000 0.270 360 K C -0.567 176.085 176.600 0.086 0.000 1.132 360 K CA -0.141 56.190 56.287 0.072 0.000 0.794 360 K CB -2.051 30.489 32.500 0.067 0.000 1.270 360 K HN 0.213 nan 8.250 nan 0.000 0.491 361 L N 1.921 123.204 121.223 0.101 0.000 2.615 361 L HA -0.080 4.260 4.340 0.000 0.000 0.284 361 L C 0.462 177.419 176.870 0.145 0.000 1.237 361 L CA 1.267 56.162 54.840 0.091 0.000 0.905 361 L CB 0.325 42.397 42.059 0.022 0.000 1.149 361 L HN 0.147 nan 8.230 nan 0.000 0.499 362 E N 3.737 124.027 120.200 0.150 0.000 2.222 362 E HA 0.200 4.550 4.350 0.000 0.000 0.267 362 E C 0.265 176.948 176.600 0.139 0.000 0.963 362 E CA -0.758 55.755 56.400 0.188 0.000 0.837 362 E CB 1.438 31.270 29.700 0.220 0.000 1.183 362 E HN 0.561 nan 8.360 nan 0.000 0.403 363 K N 1.072 121.555 120.400 0.140 0.000 2.103 363 K HA -0.242 4.078 4.320 0.000 0.000 0.207 363 K C 1.286 177.834 176.600 -0.088 0.000 1.048 363 K CA 1.677 57.949 56.287 -0.025 0.000 0.930 363 K CB 0.135 32.676 32.500 0.069 0.000 0.716 363 K HN 0.387 nan 8.250 nan 0.000 0.444 364 E N 0.656 120.792 120.200 -0.107 0.000 2.085 364 E HA -0.197 4.153 4.350 0.000 0.000 0.194 364 E C 1.760 178.136 176.600 -0.373 0.000 0.994 364 E CA 1.796 58.010 56.400 -0.310 0.000 0.801 364 E CB 0.018 29.372 29.700 -0.577 0.000 0.743 364 E HN 0.414 nan 8.360 nan 0.000 0.453 365 E N -0.445 119.606 120.200 -0.247 0.000 2.107 365 E HA -0.134 4.216 4.350 0.000 0.000 0.191 365 E C 1.810 178.325 176.600 -0.142 0.000 0.982 365 E CA 0.675 56.979 56.400 -0.160 0.000 0.809 365 E CB -0.197 29.489 29.700 -0.023 0.000 0.756 365 E HN 0.232 nan 8.360 nan 0.000 0.459 366 F N 2.085 121.844 119.950 -0.318 0.000 2.102 366 F HA -0.215 4.312 4.527 0.000 0.000 0.298 366 F C 2.165 177.773 175.800 -0.321 0.000 1.105 366 F CA 1.538 59.287 58.000 -0.418 0.000 1.239 366 F CB -0.578 37.947 39.000 -0.791 0.000 0.991 366 F HN -0.085 nan 8.300 nan 0.000 0.474 367 V N -2.127 117.380 119.914 -0.677 0.000 2.427 367 V HA -0.179 3.941 4.120 0.000 0.000 0.248 367 V C 2.048 177.951 176.094 -0.319 0.000 1.051 367 V CA 2.299 64.219 62.300 -0.633 0.000 1.048 367 V CB -1.741 29.892 31.823 -0.316 0.000 0.666 367 V HN 0.428 nan 8.190 nan 0.000 0.456 368 T N 0.989 115.399 114.554 -0.240 0.000 2.777 368 T HA -0.025 4.325 4.350 0.000 0.000 0.266 368 T C 1.847 176.483 174.700 -0.107 0.000 1.040 368 T CA 1.835 63.853 62.100 -0.137 0.000 1.141 368 T CB -0.375 68.418 68.868 -0.126 0.000 0.868 368 T HN 0.350 nan 8.240 nan 0.000 0.444 369 L N 1.390 122.531 121.223 -0.137 0.000 2.083 369 L HA 0.041 4.382 4.340 0.000 0.000 0.209 369 L C 2.356 179.176 176.870 -0.083 0.000 1.083 369 L CA 1.693 56.485 54.840 -0.080 0.000 0.752 369 L CB -0.548 41.474 42.059 -0.061 0.000 0.899 369 L HN 0.138 nan 8.230 nan 0.000 0.433 370 K N -0.960 119.326 120.400 -0.190 0.000 2.057 370 K HA -0.148 4.172 4.320 0.000 0.000 0.207 370 K C 1.982 178.631 176.600 0.082 0.000 1.049 370 K CA 1.342 57.545 56.287 -0.141 0.000 0.931 370 K CB -0.144 32.090 32.500 -0.444 0.000 0.714 370 K HN 0.341 nan 8.250 nan 0.000 0.440 371 A N 0.948 123.822 122.820 0.090 0.000 1.929 371 A HA -0.061 4.259 4.320 0.000 0.000 0.216 371 A C 2.070 179.657 177.584 0.006 0.000 1.176 371 A CA 1.183 53.252 52.037 0.052 0.000 0.628 371 A CB -0.474 18.505 19.000 -0.036 0.000 0.816 371 A HN 0.337 nan 8.150 nan 0.000 0.444 372 I N -0.188 120.382 120.570 0.001 0.000 2.226 372 I HA -0.284 3.886 4.170 0.000 0.000 0.245 372 I C 2.969 179.092 176.117 0.010 0.000 1.100 372 I CA 1.021 62.323 61.300 0.004 0.000 1.374 372 I CB -0.316 37.683 38.000 -0.002 0.000 1.057 372 I HN 0.365 nan 8.210 nan 0.000 0.413 373 A N 0.613 123.442 122.820 0.016 0.000 1.940 373 A HA -0.237 4.083 4.320 0.000 0.000 0.219 373 A C 2.235 179.839 177.584 0.033 0.000 1.176 373 A CA 1.629 53.678 52.037 0.020 0.000 0.631 373 A CB -0.732 18.280 19.000 0.021 0.000 0.814 373 A HN 0.400 nan 8.150 nan 0.000 0.446 374 L N -0.482 120.771 121.223 0.050 0.000 2.056 374 L HA 0.043 4.383 4.340 0.000 0.000 0.207 374 L C 2.594 179.503 176.870 0.064 0.000 1.078 374 L CA 2.187 57.061 54.840 0.058 0.000 0.749 374 L CB -0.794 41.279 42.059 0.023 0.000 0.901 374 L HN 0.305 nan 8.230 nan 0.000 0.433 375 A N -0.853 121.995 122.820 0.048 0.000 2.014 375 A HA -0.133 4.188 4.320 0.000 0.000 0.218 375 A C 1.729 179.341 177.584 0.046 0.000 1.163 375 A CA 1.322 53.398 52.037 0.065 0.000 0.652 375 A CB -0.682 18.346 19.000 0.048 0.000 0.808 375 A HN 0.547 nan 8.150 nan 0.000 0.449 376 N N -0.093 118.623 118.700 0.027 0.000 2.451 376 N HA 0.046 4.786 4.740 0.000 0.000 0.264 376 N C 1.178 176.695 175.510 0.012 0.000 1.167 376 N CA 0.653 53.710 53.050 0.012 0.000 0.898 376 N CB -0.128 38.355 38.487 -0.007 0.000 1.176 376 N HN 0.367 nan 8.380 nan 0.000 0.507 377 S N -0.745 114.972 115.700 0.029 0.000 2.447 377 S HA -0.090 4.380 4.470 0.000 0.000 0.233 377 S C 0.247 174.854 174.600 0.012 0.000 1.006 377 S CA 0.400 58.617 58.200 0.028 0.000 0.957 377 S CB -0.065 63.170 63.200 0.060 0.000 0.773 377 S HN 0.327 nan 8.310 nan 0.000 0.507 378 D N 1.117 121.521 120.400 0.007 0.000 2.746 378 D HA -0.128 4.512 4.640 0.000 0.000 0.236 378 D C -0.244 176.046 176.300 -0.018 0.000 1.129 378 D CA 0.993 54.987 54.000 -0.010 0.000 0.691 378 D CB -1.751 39.038 40.800 -0.019 0.000 1.077 378 D HN 0.528 nan 8.370 nan 0.000 0.432 379 S N -0.277 115.422 115.700 -0.001 0.000 2.565 379 S HA 0.346 4.816 4.470 0.000 0.000 0.276 379 S C 1.659 176.214 174.600 -0.074 0.000 1.326 379 S CA -0.375 57.819 58.200 -0.009 0.000 1.045 379 S CB 0.742 63.975 63.200 0.056 0.000 0.918 379 S HN 0.315 nan 8.310 nan 0.000 0.505 380 M N 3.606 123.080 119.600 -0.210 0.000 2.428 380 M HA 0.301 4.781 4.480 0.000 0.000 0.239 380 M C 0.011 176.119 176.300 -0.320 0.000 1.121 380 M CA 0.388 55.521 55.300 -0.279 0.000 1.019 380 M CB -0.053 32.344 32.600 -0.338 0.000 1.485 380 M HN 0.547 nan 8.290 nan 0.000 0.484 381 H N 1.001 120.077 119.070 0.011 0.000 2.505 381 H HA 0.456 5.013 4.556 0.000 0.000 0.286 381 H C 0.323 175.654 175.328 0.005 0.000 1.072 381 H CA -0.348 55.705 56.048 0.008 0.000 1.141 381 H CB 0.144 29.914 29.762 0.013 0.000 1.550 381 H HN 0.378 nan 8.280 nan 0.000 0.547 382 I N 1.282 121.896 120.570 0.073 0.000 2.754 382 I HA -0.107 4.063 4.170 0.000 0.000 0.285 382 I C 1.317 177.452 176.117 0.030 0.000 1.166 382 I CA 0.640 61.967 61.300 0.044 0.000 1.417 382 I CB 1.111 39.123 38.000 0.019 0.000 1.382 382 I HN 0.220 nan 8.210 nan 0.000 0.588 383 E N 2.087 122.295 120.200 0.014 0.000 2.175 383 E HA -0.042 4.308 4.350 0.000 0.000 0.195 383 E C -0.041 176.555 176.600 -0.006 0.000 0.934 383 E CA 0.379 56.781 56.400 0.004 0.000 0.870 383 E CB 0.294 29.992 29.700 -0.005 0.000 0.838 383 E HN 0.496 nan 8.360 nan 0.000 0.474 384 D N 1.119 121.510 120.400 -0.015 0.000 2.514 384 D HA 0.098 4.738 4.640 0.000 0.000 0.267 384 D C 0.860 177.151 176.300 -0.016 0.000 1.165 384 D CA -0.233 53.756 54.000 -0.019 0.000 0.958 384 D CB 0.895 41.677 40.800 -0.030 0.000 0.992 384 D HN -0.177 nan 8.370 nan 0.000 0.506 385 V N 2.674 122.583 119.914 -0.009 0.000 2.317 385 V HA -0.273 3.847 4.120 0.000 0.000 0.251 385 V C 2.220 178.311 176.094 -0.006 0.000 1.065 385 V CA 1.830 64.126 62.300 -0.006 0.000 1.049 385 V CB -0.165 31.655 31.823 -0.005 0.000 0.651 385 V HN 0.543 nan 8.190 nan 0.000 0.450 386 E N -0.032 120.163 120.200 -0.008 0.000 2.077 386 E HA -0.220 4.130 4.350 0.000 0.000 0.193 386 E C 2.369 178.962 176.600 -0.011 0.000 0.989 386 E CA 1.434 57.830 56.400 -0.008 0.000 0.800 386 E CB -0.394 29.301 29.700 -0.009 0.000 0.746 386 E HN 0.627 nan 8.360 nan 0.000 0.452 387 A N 1.378 124.187 122.820 -0.019 0.000 1.883 387 A HA -0.156 4.164 4.320 0.000 0.000 0.217 387 A C 2.595 180.166 177.584 -0.022 0.000 1.186 387 A CA 1.528 53.549 52.037 -0.027 0.000 0.624 387 A CB -0.747 18.227 19.000 -0.042 0.000 0.822 387 A HN 0.126 nan 8.150 nan 0.000 0.444 388 V N -0.251 119.653 119.914 -0.017 0.000 2.427 388 V HA -0.206 3.914 4.120 0.000 0.000 0.248 388 V C 2.655 178.755 176.094 0.010 0.000 1.051 388 V CA 1.870 64.169 62.300 -0.001 0.000 1.048 388 V CB -0.660 31.167 31.823 0.005 0.000 0.666 388 V HN 0.553 nan 8.190 nan 0.000 0.456 389 Q N -0.010 119.793 119.800 0.006 0.000 2.291 389 Q HA -0.166 4.174 4.340 0.000 0.000 0.205 389 Q C 2.287 178.296 176.000 0.016 0.000 0.970 389 Q CA 1.253 57.064 55.803 0.012 0.000 0.876 389 Q CB -0.123 28.620 28.738 0.009 0.000 0.935 389 Q HN 0.513 nan 8.270 nan 0.000 0.455 390 K N 0.140 120.544 120.400 0.007 0.000 2.116 390 K HA -0.081 4.239 4.320 0.000 0.000 0.203 390 K C 2.048 178.652 176.600 0.008 0.000 1.052 390 K CA 0.263 56.553 56.287 0.004 0.000 0.952 390 K CB -0.056 32.440 32.500 -0.007 0.000 0.729 390 K HN 0.150 nan 8.250 nan 0.000 0.446 391 L N 2.148 123.377 121.223 0.009 0.000 2.046 391 L HA -0.200 4.140 4.340 0.000 0.000 0.208 391 L C 2.155 179.041 176.870 0.026 0.000 1.077 391 L CA 1.724 56.574 54.840 0.016 0.000 0.747 391 L CB -0.418 41.662 42.059 0.035 0.000 0.896 391 L HN 0.191 nan 8.230 nan 0.000 0.432 392 Q N -0.755 119.066 119.800 0.035 0.000 2.050 392 Q HA -0.205 4.135 4.340 0.000 0.000 0.202 392 Q C 1.839 177.887 176.000 0.081 0.000 0.980 392 Q CA 1.732 57.564 55.803 0.048 0.000 0.840 392 Q CB -0.268 28.494 28.738 0.039 0.000 0.898 392 Q HN 0.562 nan 8.270 nan 0.000 0.424 393 D N 0.140 120.581 120.400 0.069 0.000 2.144 393 D HA -0.123 4.517 4.640 0.000 0.000 0.199 393 D C 2.033 178.360 176.300 0.044 0.000 0.984 393 D CA 0.933 54.978 54.000 0.076 0.000 0.834 393 D CB -0.135 40.689 40.800 0.040 0.000 0.955 393 D HN 0.066 nan 8.370 nan 0.000 0.465 394 V N 1.368 121.296 119.914 0.023 0.000 2.261 394 V HA -0.226 3.894 4.120 0.000 0.000 0.246 394 V C 2.697 178.799 176.094 0.013 0.000 1.047 394 V CA 1.242 63.543 62.300 0.002 0.000 1.015 394 V CB -0.547 31.267 31.823 -0.015 0.000 0.642 394 V HN 0.177 nan 8.190 nan 0.000 0.446 395 L N -0.626 120.614 121.223 0.028 0.000 2.046 395 L HA -0.212 4.128 4.340 0.000 0.000 0.208 395 L C 2.585 179.512 176.870 0.095 0.000 1.077 395 L CA 2.226 57.087 54.840 0.034 0.000 0.747 395 L CB -0.962 41.109 42.059 0.020 0.000 0.896 395 L HN 0.491 nan 8.230 nan 0.000 0.432 396 H N 0.327 119.398 119.070 0.002 0.000 2.353 396 H HA -0.238 4.318 4.556 0.000 0.000 0.300 396 H C 2.301 177.642 175.328 0.022 0.000 1.090 396 H CA 1.754 57.810 56.048 0.013 0.000 1.327 396 H CB 0.313 30.083 29.762 0.013 0.000 1.383 396 H HN 0.413 nan 8.280 nan 0.000 0.508 397 E N 0.484 120.642 120.200 -0.070 0.000 2.110 397 E HA -0.158 4.192 4.350 0.000 0.000 0.193 397 E C 2.277 178.859 176.600 -0.030 0.000 0.988 397 E CA 1.005 57.325 56.400 -0.133 0.000 0.804 397 E CB -0.158 29.489 29.700 -0.088 0.000 0.745 397 E HN 0.541 nan 8.360 nan 0.000 0.458 398 A N 1.119 123.948 122.820 0.016 0.000 1.877 398 A HA -0.142 4.178 4.320 0.000 0.000 0.216 398 A C 2.188 179.830 177.584 0.096 0.000 1.186 398 A CA 1.384 53.449 52.037 0.046 0.000 0.620 398 A CB -0.757 18.258 19.000 0.025 0.000 0.822 398 A HN 0.421 nan 8.150 nan 0.000 0.443 399 L N -0.394 120.892 121.223 0.105 0.000 2.046 399 L HA -0.199 4.141 4.340 0.000 0.000 0.208 399 L C 2.360 179.341 176.870 0.185 0.000 1.077 399 L CA 2.245 57.177 54.840 0.153 0.000 0.747 399 L CB -0.659 41.496 42.059 0.160 0.000 0.896 399 L HN 0.394 nan 8.230 nan 0.000 0.432 400 Q N -0.488 119.381 119.800 0.115 0.000 2.079 400 Q HA -0.230 4.110 4.340 0.000 0.000 0.200 400 Q C 2.004 178.044 176.000 0.067 0.000 0.974 400 Q CA 1.866 57.711 55.803 0.069 0.000 0.840 400 Q CB -0.475 28.229 28.738 -0.056 0.000 0.898 400 Q HN 0.670 nan 8.270 nan 0.000 0.430 401 D N -0.119 120.317 120.400 0.059 0.000 2.097 401 D HA -0.200 4.440 4.640 0.000 0.000 0.195 401 D C 1.837 178.187 176.300 0.083 0.000 0.989 401 D CA 0.968 55.000 54.000 0.053 0.000 0.827 401 D CB -0.230 40.598 40.800 0.047 0.000 0.966 401 D HN 0.226 nan 8.370 nan 0.000 0.456 402 Y N 1.286 121.607 120.300 0.035 0.000 2.097 402 Y HA -0.193 4.357 4.550 -0.000 0.000 0.282 402 Y C 2.105 178.058 175.900 0.088 0.000 1.152 402 Y CA 2.047 60.180 58.100 0.055 0.000 1.136 402 Y CB -0.252 38.245 38.460 0.063 0.000 0.975 402 Y HN -0.059 nan 8.280 nan 0.000 0.498 403 E N 0.326 120.600 120.200 0.123 0.000 2.118 403 E HA -0.201 4.149 4.350 0.000 0.000 0.195 403 E C 2.371 178.976 176.600 0.009 0.000 0.992 403 E CA 1.154 57.607 56.400 0.089 0.000 0.804 403 E CB -0.764 29.032 29.700 0.160 0.000 0.741 403 E HN 0.600 nan 8.360 nan 0.000 0.458 404 A N 0.726 123.546 122.820 -0.001 0.000 1.969 404 A HA -0.011 4.309 4.320 0.000 0.000 0.218 404 A C 2.374 179.921 177.584 -0.061 0.000 1.169 404 A CA 1.734 53.762 52.037 -0.015 0.000 0.635 404 A CB -0.638 18.359 19.000 -0.005 0.000 0.810 404 A HN 0.326 nan 8.150 nan 0.000 0.445 405 G N -1.832 106.897 108.800 -0.118 0.000 2.437 405 G HA2 -0.031 3.929 3.960 0.000 0.000 0.212 405 G HA3 -0.031 3.929 3.960 0.000 0.000 0.212 405 G C 1.528 176.290 174.900 -0.231 0.000 1.174 405 G CA 0.512 45.523 45.100 -0.149 0.000 0.811 405 G HN 0.379 nan 8.290 nan 0.000 0.537 406 Q N 0.015 119.572 119.800 -0.404 0.000 2.354 406 Q HA 0.061 4.401 4.340 0.000 0.000 0.203 406 Q C 0.307 175.901 176.000 -0.676 0.000 0.933 406 Q CA 0.633 56.105 55.803 -0.552 0.000 0.901 406 Q CB 0.306 28.558 28.738 -0.810 0.000 1.007 406 Q HN 0.572 nan 8.270 nan 0.000 0.495 407 H N -0.664 118.310 119.070 -0.160 0.000 2.624 407 H HA 0.218 4.774 4.556 -0.000 0.000 0.233 407 H C 0.802 176.103 175.328 -0.044 0.000 1.376 407 H CA -0.171 55.834 56.048 -0.071 0.000 1.137 407 H CB 0.214 29.954 29.762 -0.036 0.000 1.867 407 H HN 0.131 nan 8.280 nan 0.000 0.547 408 M N 1.301 120.899 119.600 -0.003 0.000 2.358 408 M HA -0.131 4.349 4.480 0.000 0.000 0.264 408 M C 2.125 178.439 176.300 0.024 0.000 1.064 408 M CA 1.498 56.801 55.300 0.005 0.000 1.093 408 M CB 0.199 32.785 32.600 -0.023 0.000 1.401 408 M HN 0.259 nan 8.290 nan 0.000 0.440 409 E N -0.187 120.033 120.200 0.034 0.000 2.472 409 E HA -0.164 4.186 4.350 0.000 0.000 0.200 409 E C -0.426 176.204 176.600 0.049 0.000 1.046 409 E CA 0.912 57.335 56.400 0.037 0.000 0.871 409 E CB -0.424 29.299 29.700 0.039 0.000 0.806 409 E HN 0.431 nan 8.360 nan 0.000 0.533 410 D N 0.939 121.378 120.400 0.066 0.000 2.346 410 D HA 0.168 4.808 4.640 0.000 0.000 0.255 410 D C -1.914 174.417 176.300 0.052 0.000 1.276 410 D CA -2.348 51.686 54.000 0.055 0.000 0.941 410 D CB 1.621 42.456 40.800 0.057 0.000 1.199 410 D HN -0.220 nan 8.370 nan 0.000 0.537 411 P HA -0.088 nan 4.420 nan 0.000 0.223 411 P C 0.744 178.068 177.300 0.040 0.000 1.144 411 P CA 0.497 63.619 63.100 0.036 0.000 0.783 411 P CB 0.438 32.154 31.700 0.027 0.000 0.771 412 R N -1.036 119.487 120.500 0.038 0.000 2.432 412 R HA 0.217 4.557 4.340 0.000 0.000 0.260 412 R C 2.374 178.699 176.300 0.041 0.000 0.935 412 R CA -0.224 55.899 56.100 0.039 0.000 1.080 412 R CB -0.253 30.065 30.300 0.030 0.000 1.155 412 R HN 0.004 nan 8.270 nan 0.000 0.531 413 R N 0.912 121.436 120.500 0.040 0.000 2.096 413 R HA -0.175 4.165 4.340 0.000 0.000 0.240 413 R C 1.930 178.259 176.300 0.049 0.000 1.139 413 R CA 1.966 58.080 56.100 0.024 0.000 0.952 413 R CB -0.224 30.067 30.300 -0.015 0.000 0.854 413 R HN 0.245 nan 8.270 nan 0.000 0.436 414 A N 0.090 122.957 122.820 0.078 0.000 1.892 414 A HA -0.141 4.179 4.320 0.000 0.000 0.218 414 A C 2.382 180.020 177.584 0.089 0.000 1.188 414 A CA 1.959 54.060 52.037 0.107 0.000 0.631 414 A CB -1.473 17.610 19.000 0.139 0.000 0.822 414 A HN 0.617 nan 8.150 nan 0.000 0.447 415 G N -0.491 108.355 108.800 0.076 0.000 2.440 415 G HA2 -0.254 3.706 3.960 0.000 0.000 0.218 415 G HA3 -0.254 3.706 3.960 0.000 0.000 0.218 415 G C 1.663 176.587 174.900 0.040 0.000 1.154 415 G CA 1.173 46.305 45.100 0.054 0.000 0.767 415 G HN 0.604 nan 8.290 nan 0.000 0.552 416 K N -0.493 119.932 120.400 0.042 0.000 2.147 416 K HA 0.025 4.345 4.320 0.000 0.000 0.205 416 K C 2.629 179.267 176.600 0.062 0.000 1.049 416 K CA 0.997 57.307 56.287 0.040 0.000 0.936 416 K CB -0.162 32.359 32.500 0.035 0.000 0.722 416 K HN 0.184 nan 8.250 nan 0.000 0.446 417 M N 0.608 120.257 119.600 0.081 0.000 2.099 417 M HA -0.115 4.365 4.480 0.000 0.000 0.262 417 M C 2.190 178.550 176.300 0.099 0.000 1.067 417 M CA 1.585 56.959 55.300 0.122 0.000 1.124 417 M CB -0.826 31.836 32.600 0.105 0.000 1.353 417 M HN 0.145 nan 8.290 nan 0.000 0.410 418 L N -0.748 120.505 121.223 0.051 0.000 2.131 418 L HA -0.173 4.167 4.340 0.000 0.000 0.210 418 L C 2.371 179.247 176.870 0.010 0.000 1.092 418 L CA 0.936 55.782 54.840 0.011 0.000 0.759 418 L CB -0.537 41.499 42.059 -0.040 0.000 0.903 418 L HN 0.296 nan 8.230 nan 0.000 0.435 419 M N -0.612 118.997 119.600 0.014 0.000 2.700 419 M HA -0.094 4.386 4.480 0.000 0.000 0.249 419 M C 1.946 178.241 176.300 -0.009 0.000 1.082 419 M CA 1.397 56.697 55.300 -0.000 0.000 1.077 419 M CB -0.363 32.236 32.600 -0.001 0.000 1.477 419 M HN 0.388 nan 8.290 nan 0.000 0.529 420 T N -2.673 111.886 114.554 0.009 0.000 3.057 420 T HA 0.131 4.481 4.350 0.000 0.000 0.254 420 T C 1.588 176.288 174.700 -0.000 0.000 1.094 420 T CA 0.084 62.166 62.100 -0.029 0.000 1.088 420 T CB -0.249 68.597 68.868 -0.036 0.000 0.934 420 T HN 0.328 nan 8.240 nan 0.000 0.497 421 L N 1.018 122.257 121.223 0.026 0.000 2.079 421 L HA 0.011 4.351 4.340 0.000 0.000 0.210 421 L C -0.449 176.417 176.870 -0.007 0.000 1.081 421 L CA 1.307 56.158 54.840 0.019 0.000 0.752 421 L CB -1.497 40.567 42.059 0.008 0.000 0.896 421 L HN 0.255 nan 8.230 nan 0.000 0.433 422 P HA -0.198 nan 4.420 nan 0.000 0.215 422 P C 1.776 179.057 177.300 -0.031 0.000 1.157 422 P CA 1.050 64.135 63.100 -0.025 0.000 0.863 422 P CB 0.042 31.726 31.700 -0.026 0.000 0.787 423 L N -0.778 120.420 121.223 -0.042 0.000 2.083 423 L HA -0.133 4.207 4.340 0.000 0.000 0.209 423 L C 2.110 178.954 176.870 -0.043 0.000 1.083 423 L CA 1.660 56.469 54.840 -0.051 0.000 0.752 423 L CB -1.564 40.446 42.059 -0.081 0.000 0.899 423 L HN -0.121 nan 8.230 nan 0.000 0.433 424 L N -0.381 120.824 121.223 -0.030 0.000 2.046 424 L HA -0.183 4.157 4.340 0.000 0.000 0.208 424 L C 2.702 179.552 176.870 -0.033 0.000 1.077 424 L CA 1.973 56.805 54.840 -0.014 0.000 0.747 424 L CB -0.759 41.316 42.059 0.028 0.000 0.896 424 L HN 0.326 nan 8.230 nan 0.000 0.432 425 R N -0.245 120.235 120.500 -0.033 0.000 2.073 425 R HA -0.214 4.126 4.340 0.000 0.000 0.234 425 R C 2.381 178.652 176.300 -0.049 0.000 1.134 425 R CA 2.194 58.267 56.100 -0.044 0.000 0.952 425 R CB -0.794 29.485 30.300 -0.035 0.000 0.850 425 R HN 0.693 nan 8.270 nan 0.000 0.433 426 Q N -0.708 119.069 119.800 -0.038 0.000 1.993 426 Q HA -0.139 4.201 4.340 0.000 0.000 0.202 426 Q C 1.583 177.563 176.000 -0.032 0.000 0.984 426 Q CA 2.403 58.187 55.803 -0.032 0.000 0.837 426 Q CB -0.245 28.477 28.738 -0.026 0.000 0.902 426 Q HN 0.427 nan 8.270 nan 0.000 0.423 427 T N 0.545 115.078 114.554 -0.035 0.000 2.759 427 T HA -0.116 4.234 4.350 0.000 0.000 0.269 427 T C 2.001 176.671 174.700 -0.050 0.000 1.042 427 T CA 1.467 63.547 62.100 -0.032 0.000 1.140 427 T CB -0.214 68.633 68.868 -0.035 0.000 0.864 427 T HN 0.247 nan 8.240 nan 0.000 0.455 428 S N 1.067 116.720 115.700 -0.078 0.000 2.402 428 S HA -0.093 4.377 4.470 0.000 0.000 0.229 428 S C 2.509 177.021 174.600 -0.147 0.000 1.021 428 S CA 1.492 59.610 58.200 -0.137 0.000 0.974 428 S CB -0.429 62.673 63.200 -0.163 0.000 0.800 428 S HN 0.845 nan 8.310 nan 0.000 0.484 429 T N 0.066 114.564 114.554 -0.093 0.000 2.978 429 T HA 0.135 4.485 4.350 0.000 0.000 0.262 429 T C 1.644 176.334 174.700 -0.017 0.000 1.063 429 T CA 0.716 62.773 62.100 -0.072 0.000 1.140 429 T CB -0.139 68.698 68.868 -0.052 0.000 0.886 429 T HN 0.252 nan 8.240 nan 0.000 0.470 430 K N 1.491 121.892 120.400 0.002 0.000 2.002 430 K HA 0.016 4.336 4.320 0.000 0.000 0.209 430 K C 2.665 179.334 176.600 0.115 0.000 1.048 430 K CA 1.306 57.627 56.287 0.056 0.000 0.930 430 K CB -0.670 31.857 32.500 0.044 0.000 0.714 430 K HN 0.377 nan 8.250 nan 0.000 0.438 431 A N 0.619 123.479 122.820 0.068 0.000 1.883 431 A HA -0.145 4.175 4.320 0.000 0.000 0.217 431 A C 2.269 179.971 177.584 0.198 0.000 1.186 431 A CA 1.871 53.977 52.037 0.115 0.000 0.624 431 A CB -0.791 18.185 19.000 -0.040 0.000 0.822 431 A HN 0.195 nan 8.150 nan 0.000 0.444 432 V N -0.098 119.841 119.914 0.042 0.000 2.255 432 V HA -0.312 3.808 4.120 0.000 0.000 0.247 432 V C 2.776 179.017 176.094 0.245 0.000 1.051 432 V CA 2.470 64.819 62.300 0.081 0.000 1.018 432 V CB -0.843 30.934 31.823 -0.076 0.000 0.641 432 V HN 0.733 nan 8.190 nan 0.000 0.445 433 Q N -0.288 119.620 119.800 0.180 0.000 2.096 433 Q HA -0.257 4.083 4.340 0.000 0.000 0.204 433 Q C 2.234 178.418 176.000 0.307 0.000 0.982 433 Q CA 2.160 58.079 55.803 0.194 0.000 0.850 433 Q CB -0.624 28.180 28.738 0.109 0.000 0.901 433 Q HN 0.794 nan 8.270 nan 0.000 0.422 434 H N -0.590 118.624 119.070 0.240 0.000 2.293 434 H HA -0.138 4.418 4.556 0.000 0.000 0.300 434 H C 1.418 176.887 175.328 0.234 0.000 1.082 434 H CA 1.919 58.101 56.048 0.223 0.000 1.308 434 H CB -0.593 29.313 29.762 0.240 0.000 1.375 434 H HN 0.435 nan 8.280 nan 0.000 0.495 435 F N -0.410 119.816 119.950 0.460 0.000 2.641 435 F HA -0.138 4.389 4.527 0.000 0.000 0.298 435 F C 2.234 178.187 175.800 0.254 0.000 1.146 435 F CA 0.557 58.794 58.000 0.395 0.000 1.464 435 F CB -0.206 39.056 39.000 0.437 0.000 1.101 435 F HN 0.206 nan 8.300 nan 0.000 0.585 436 Y N 0.571 121.024 120.300 0.256 0.000 2.365 436 Y HA -0.053 4.497 4.550 0.000 0.000 0.293 436 Y C 1.872 177.808 175.900 0.060 0.000 1.119 436 Y CA 1.273 59.455 58.100 0.136 0.000 1.203 436 Y CB -0.638 37.887 38.460 0.109 0.000 1.026 436 Y HN 0.004 nan 8.280 nan 0.000 0.549 437 N N -0.197 118.550 118.700 0.079 0.000 2.244 437 N HA -0.159 4.581 4.740 0.000 0.000 0.183 437 N C 1.372 176.798 175.510 -0.140 0.000 1.016 437 N CA 1.075 54.089 53.050 -0.061 0.000 0.866 437 N CB 0.056 38.461 38.487 -0.136 0.000 0.980 437 N HN 0.246 nan 8.380 nan 0.000 0.430 438 I N 1.667 122.161 120.570 -0.128 0.000 2.233 438 I HA -0.186 3.984 4.170 0.000 0.000 0.243 438 I C 2.409 178.474 176.117 -0.086 0.000 1.093 438 I CA 1.103 62.334 61.300 -0.114 0.000 1.380 438 I CB -1.198 36.734 38.000 -0.113 0.000 1.067 438 I HN 0.118 nan 8.210 nan 0.000 0.413 439 K N 1.502 121.857 120.400 -0.074 0.000 2.044 439 K HA -0.188 4.132 4.320 0.000 0.000 0.210 439 K C 2.201 178.691 176.600 -0.183 0.000 1.049 439 K CA 1.530 57.756 56.287 -0.102 0.000 0.927 439 K CB -0.292 32.124 32.500 -0.139 0.000 0.713 439 K HN 0.280 nan 8.250 nan 0.000 0.443 440 L N 0.589 121.634 121.223 -0.297 0.000 2.141 440 L HA -0.142 4.198 4.340 0.000 0.000 0.209 440 L C 2.630 179.419 176.870 -0.134 0.000 1.094 440 L CA 1.126 55.818 54.840 -0.247 0.000 0.763 440 L CB -0.279 41.606 42.059 -0.289 0.000 0.908 440 L HN 0.368 nan 8.230 nan 0.000 0.437 441 E N -0.133 119.996 120.200 -0.118 0.000 2.017 441 E HA -0.197 4.153 4.350 0.000 0.000 0.193 441 E C 1.470 178.031 176.600 -0.066 0.000 0.997 441 E CA 1.210 57.560 56.400 -0.083 0.000 0.804 441 E CB -0.006 29.644 29.700 -0.084 0.000 0.757 441 E HN 0.488 nan 8.360 nan 0.000 0.448 442 G N -1.222 107.540 108.800 -0.063 0.000 2.176 442 G HA2 -0.322 3.638 3.960 0.000 0.000 0.232 442 G HA3 -0.322 3.638 3.960 0.000 0.000 0.232 442 G C 0.968 175.845 174.900 -0.039 0.000 0.986 442 G CA 0.879 45.950 45.100 -0.047 0.000 0.643 442 G HN 0.498 nan 8.290 nan 0.000 0.522 443 K N -0.578 119.797 120.400 -0.041 0.000 2.418 443 K HA 0.725 5.045 4.320 0.000 0.000 0.195 443 K C 0.887 177.468 176.600 -0.032 0.000 1.035 443 K CA 1.396 57.662 56.287 -0.035 0.000 1.003 443 K CB 0.461 32.939 32.500 -0.036 0.000 0.793 443 K HN 1.043 nan 8.250 nan 0.000 0.494 444 V N 2.641 122.537 119.914 -0.031 0.000 2.540 444 V HA 0.380 4.500 4.120 0.000 0.000 0.302 444 V C -2.607 173.473 176.094 -0.023 0.000 1.035 444 V CA -2.215 60.070 62.300 -0.024 0.000 0.873 444 V CB 2.068 33.881 31.823 -0.017 0.000 0.992 444 V HN 0.328 nan 8.190 nan 0.000 0.428 445 P HA 0.492 nan 4.420 nan 0.000 0.284 445 P C -1.195 176.032 177.300 -0.121 0.000 1.253 445 P CA -0.352 62.696 63.100 -0.087 0.000 0.800 445 P CB 1.202 32.836 31.700 -0.110 0.000 0.961 446 M N 1.632 121.154 119.600 -0.130 0.000 2.593 446 M HA 0.410 4.890 4.480 0.000 0.000 0.290 446 M C 0.123 176.306 176.300 -0.195 0.000 1.244 446 M CA -0.906 54.343 55.300 -0.085 0.000 0.857 446 M CB 2.230 34.967 32.600 0.229 0.000 1.738 446 M HN 0.329 nan 8.290 nan 0.000 0.461 447 H N 0.435 119.563 119.070 0.096 0.000 2.495 447 H HA 0.280 4.836 4.556 0.000 0.000 0.350 447 H C 0.994 176.379 175.328 0.094 0.000 1.202 447 H CA 0.160 56.250 56.048 0.071 0.000 1.322 447 H CB 0.834 30.617 29.762 0.035 0.000 1.544 447 H HN 0.861 nan 8.280 nan 0.000 0.565 448 K N 1.270 121.771 120.400 0.168 0.000 2.059 448 K HA -0.177 4.143 4.320 0.000 0.000 0.212 448 K C 2.086 178.729 176.600 0.071 0.000 1.050 448 K CA 1.956 58.299 56.287 0.094 0.000 0.927 448 K CB -0.794 31.746 32.500 0.066 0.000 0.714 448 K HN 0.423 nan 8.250 nan 0.000 0.447 449 L N -0.834 120.437 121.223 0.080 0.000 1.988 449 L HA 0.119 4.459 4.340 0.000 0.000 0.207 449 L C 2.368 179.225 176.870 -0.021 0.000 1.071 449 L CA 1.955 56.804 54.840 0.015 0.000 0.744 449 L CB -0.640 41.425 42.059 0.009 0.000 0.893 449 L HN 0.483 nan 8.230 nan 0.000 0.433 450 F N -0.152 119.734 119.950 -0.107 0.000 2.087 450 F HA -0.311 4.216 4.527 0.000 0.000 0.299 450 F C 2.174 177.895 175.800 -0.132 0.000 1.100 450 F CA 2.069 59.972 58.000 -0.162 0.000 1.226 450 F CB -0.488 38.506 39.000 -0.009 0.000 0.983 450 F HN 0.076 nan 8.300 nan 0.000 0.479 451 L N -0.100 121.134 121.223 0.018 0.000 2.046 451 L HA -0.222 4.118 4.340 0.000 0.000 0.208 451 L C 2.556 179.363 176.870 -0.105 0.000 1.077 451 L CA 1.888 56.692 54.840 -0.060 0.000 0.747 451 L CB -0.812 41.277 42.059 0.051 0.000 0.896 451 L HN 0.262 nan 8.230 nan 0.000 0.432 452 E N -0.055 120.093 120.200 -0.087 0.000 2.070 452 E HA -0.276 4.074 4.350 0.000 0.000 0.197 452 E C 2.298 178.809 176.600 -0.149 0.000 1.004 452 E CA 1.413 57.762 56.400 -0.086 0.000 0.805 452 E CB 0.091 29.748 29.700 -0.070 0.000 0.744 452 E HN 0.306 nan 8.360 nan 0.000 0.451 453 M N 0.195 119.601 119.600 -0.323 0.000 2.229 453 M HA -0.111 4.369 4.480 0.000 0.000 0.264 453 M C 2.339 178.517 176.300 -0.203 0.000 1.063 453 M CA 1.053 56.056 55.300 -0.493 0.000 1.114 453 M CB -0.684 31.119 32.600 -1.329 0.000 1.387 453 M HN 0.260 nan 8.290 nan 0.000 0.420 454 L N 0.145 121.249 121.223 -0.199 0.000 2.109 454 L HA -0.144 4.196 4.340 0.000 0.000 0.207 454 L C 2.802 179.781 176.870 0.182 0.000 1.086 454 L CA 1.525 56.405 54.840 0.067 0.000 0.760 454 L CB -0.647 41.390 42.059 -0.037 0.000 0.910 454 L HN 0.392 nan 8.230 nan 0.000 0.437 455 E N 0.464 120.734 120.200 0.116 0.000 2.358 455 E HA 0.186 4.536 4.350 0.000 0.000 0.195 455 E C 1.101 177.753 176.600 0.086 0.000 1.010 455 E CA 0.490 56.982 56.400 0.154 0.000 0.856 455 E CB -0.476 29.284 29.700 0.101 0.000 0.795 455 E HN 0.486 nan 8.360 nan 0.000 0.504 456 A N 0.791 123.649 122.820 0.064 0.000 2.553 456 A HA 0.481 4.801 4.320 0.000 0.000 0.258 456 A C 1.003 178.634 177.584 0.079 0.000 1.069 456 A CA 0.674 52.748 52.037 0.062 0.000 0.767 456 A CB -0.915 18.132 19.000 0.079 0.000 0.997 456 A HN 0.762 nan 8.150 nan 0.000 0.512 457 K N 0.000 120.432 120.400 0.054 0.000 2.780 457 K HA 0.000 4.320 4.320 0.000 0.000 0.191 457 K CA 0.000 56.328 56.287 0.069 0.000 0.838 457 K CB 0.000 32.526 32.500 0.043 0.000 1.064 457 K HN 0.000 nan 8.250 nan 0.000 0.543