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 1vjb_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 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 0.000 177.346 177.300 0.077 0.000 1.155 233 P CA 0.000 63.138 63.100 0.064 0.000 0.800 233 P CB 0.000 nan 31.700 nan 0.000 0.726 234 Y N -1.365 118.996 120.300 0.102 0.000 1.999 234 Y HA 0.500 5.050 4.550 -0.002 0.000 0.310 234 Y C -0.860 175.080 175.900 0.066 0.000 1.247 234 Y CA 0.112 58.257 58.100 0.074 0.000 1.671 234 Y CB -0.465 nan 38.460 nan 0.000 1.278 234 Y HN 1.306 nan 8.280 nan 0.000 0.375 235 N N 2.028 120.766 118.700 0.063 0.000 2.314 235 N HA 0.611 5.350 4.740 -0.002 0.000 0.294 235 N C 0.862 176.338 175.510 -0.056 0.000 1.029 235 N CA -0.361 52.706 53.050 0.028 0.000 0.845 235 N CB 1.778 40.314 38.487 0.082 0.000 1.321 235 N HN 1.142 nan 8.380 nan 0.000 0.481 236 K N 1.172 121.505 120.400 -0.112 0.000 1.991 236 K HA -0.109 4.210 4.320 -0.002 0.000 0.212 236 K C 1.267 177.606 176.600 -0.435 0.000 1.049 236 K CA 1.353 57.474 56.287 -0.277 0.000 0.932 236 K CB -0.173 32.176 32.500 -0.252 0.000 0.717 236 K HN 0.476 nan 8.250 nan 0.000 0.441 237 I N 1.683 122.104 120.570 -0.248 0.000 2.142 237 I HA -0.214 3.955 4.170 -0.002 0.000 0.240 237 I C 2.503 178.574 176.117 -0.075 0.000 1.078 237 I CA 1.142 62.352 61.300 -0.150 0.000 1.343 237 I CB -0.991 36.976 38.000 -0.055 0.000 1.046 237 I HN 0.035 nan 8.210 nan 0.000 0.405 238 V N 1.615 121.486 119.914 -0.072 0.000 2.332 238 V HA -0.286 3.833 4.120 -0.002 0.000 0.248 238 V C 2.760 178.824 176.094 -0.051 0.000 1.055 238 V CA 2.180 64.429 62.300 -0.086 0.000 1.038 238 V CB -1.022 30.698 31.823 -0.172 0.000 0.651 238 V HN 0.578 nan 8.190 nan 0.000 0.450 239 S N -0.659 115.018 115.700 -0.038 0.000 2.356 239 S HA -0.303 4.166 4.470 -0.002 0.000 0.223 239 S C 1.937 176.604 174.600 0.112 0.000 1.032 239 S CA 1.664 59.876 58.200 0.020 0.000 1.005 239 S CB -0.757 62.456 63.200 0.021 0.000 0.867 239 S HN 0.628 nan 8.310 nan 0.000 0.449 240 H N 2.250 121.323 119.070 0.005 0.000 2.289 240 H HA -0.085 4.470 4.556 -0.001 0.000 0.294 240 H C 2.668 178.008 175.328 0.019 0.000 1.095 240 H CA 1.854 57.911 56.048 0.015 0.000 1.256 240 H CB -1.313 28.454 29.762 0.008 0.000 1.359 240 H HN 0.482 nan 8.280 nan 0.000 0.487 241 L N 0.426 121.740 121.223 0.151 0.000 2.131 241 L HA -0.067 4.272 4.340 -0.002 0.000 0.210 241 L C 2.881 179.809 176.870 0.095 0.000 1.092 241 L CA 1.817 56.719 54.840 0.103 0.000 0.759 241 L CB -1.677 40.410 42.059 0.047 0.000 0.903 241 L HN 0.289 nan 8.230 nan 0.000 0.435 242 L N -0.916 120.338 121.223 0.052 0.000 2.093 242 L HA -0.149 4.190 4.340 -0.002 0.000 0.208 242 L C 2.677 179.572 176.870 0.041 0.000 1.085 242 L CA 1.078 55.936 54.840 0.029 0.000 0.755 242 L CB -0.419 41.647 42.059 0.011 0.000 0.904 242 L HN 0.379 nan 8.230 nan 0.000 0.435 243 V N -0.145 119.803 119.914 0.058 0.000 2.323 243 V HA -0.203 3.916 4.120 -0.002 0.000 0.244 243 V C 2.616 178.723 176.094 0.022 0.000 1.041 243 V CA 1.604 63.930 62.300 0.043 0.000 1.025 243 V CB -0.979 30.878 31.823 0.058 0.000 0.656 243 V HN 0.455 nan 8.190 nan 0.000 0.451 244 A N -0.095 122.753 122.820 0.046 0.000 2.234 244 A HA -0.144 4.175 4.320 -0.002 0.000 0.216 244 A C 1.229 178.890 177.584 0.128 0.000 1.167 244 A CA 0.702 52.738 52.037 -0.002 0.000 0.698 244 A CB -0.568 18.467 19.000 0.059 0.000 0.779 244 A HN 0.576 nan 8.150 nan 0.000 0.475 245 E N 0.763 121.017 120.200 0.089 0.000 2.442 245 E HA 0.232 4.581 4.350 -0.002 0.000 0.262 245 E C -2.427 174.130 176.600 -0.071 0.000 1.004 245 E CA -1.292 55.103 56.400 -0.007 0.000 0.928 245 E CB 0.257 29.944 29.700 -0.022 0.000 0.937 245 E HN 0.228 nan 8.360 nan 0.000 0.446 246 P HA 0.170 nan 4.420 nan 0.000 0.279 246 P C -0.815 176.420 177.300 -0.109 0.000 1.252 246 P CA -0.453 62.568 63.100 -0.131 0.000 0.811 246 P CB 0.707 32.294 31.700 -0.188 0.000 1.035 247 E N 0.737 120.885 120.200 -0.086 0.000 2.369 247 E HA 0.146 4.495 4.350 -0.002 0.000 0.255 247 E C -0.024 176.495 176.600 -0.135 0.000 1.172 247 E CA -0.363 55.989 56.400 -0.081 0.000 0.932 247 E CB 0.417 30.090 29.700 -0.044 0.000 1.040 247 E HN 0.278 nan 8.360 nan 0.000 0.454 248 K N 0.521 120.820 120.400 -0.168 0.000 2.447 248 K HA 0.158 4.477 4.320 -0.002 0.000 0.281 248 K C 0.067 176.375 176.600 -0.486 0.000 1.031 248 K CA 0.071 56.144 56.287 -0.356 0.000 1.019 248 K CB -0.142 32.104 32.500 -0.424 0.000 0.918 248 K HN 0.401 nan 8.250 nan 0.000 0.476 249 I N 4.309 124.597 120.570 -0.470 0.000 2.378 249 I HA 0.369 4.538 4.170 -0.002 0.000 0.291 249 I C -0.963 174.919 176.117 -0.392 0.000 0.992 249 I CA -0.838 60.266 61.300 -0.327 0.000 1.154 249 I CB 0.345 38.248 38.000 -0.161 0.000 1.315 249 I HN 0.526 nan 8.210 nan 0.000 0.448 250 Y N 4.588 124.883 120.300 -0.009 0.000 2.342 250 Y HA 0.581 5.130 4.550 -0.002 0.000 0.334 250 Y C 1.531 177.414 175.900 -0.028 0.000 1.067 250 Y CA 0.146 58.244 58.100 -0.004 0.000 1.128 250 Y CB 1.883 40.344 38.460 0.003 0.000 1.200 250 Y HN 0.875 nan 8.280 nan 0.000 0.464 251 A N 3.582 126.458 122.820 0.094 0.000 1.869 251 A HA -0.219 4.100 4.320 -0.002 0.000 0.218 251 A C 1.015 178.560 177.584 -0.064 0.000 1.203 251 A CA 2.034 54.034 52.037 -0.063 0.000 0.638 251 A CB -0.581 18.290 19.000 -0.215 0.000 0.831 251 A HN 0.901 nan 8.150 nan 0.000 0.450 252 M N -2.339 117.256 119.600 -0.008 0.000 2.625 252 M HA -0.094 4.385 4.480 -0.002 0.000 0.198 252 M C -2.418 173.859 176.300 -0.038 0.000 0.799 252 M CA -0.122 55.172 55.300 -0.010 0.000 0.606 252 M CB -2.596 30.002 32.600 -0.004 0.000 1.610 252 M HN 0.240 nan 8.290 nan 0.000 0.842 253 P HA 0.185 nan 4.420 nan 0.000 0.270 253 P C -0.164 177.135 177.300 -0.002 0.000 1.227 253 P CA 0.130 63.221 63.100 -0.015 0.000 0.788 253 P CB 0.468 32.205 31.700 0.060 0.000 0.926 254 D N 0.442 120.843 120.400 0.002 0.000 2.467 254 D HA 0.214 4.853 4.640 -0.002 0.000 0.220 254 D C -1.802 174.506 176.300 0.014 0.000 1.103 254 D CA -2.153 51.849 54.000 0.003 0.000 0.886 254 D CB 0.324 41.122 40.800 -0.003 0.000 1.025 254 D HN 0.038 nan 8.370 nan 0.000 0.514 255 P HA -0.109 nan 4.420 nan 0.000 0.221 255 P C 1.166 178.473 177.300 0.012 0.000 1.145 255 P CA 1.094 64.203 63.100 0.016 0.000 0.795 255 P CB 0.138 31.845 31.700 0.011 0.000 0.775 256 T N -4.772 109.787 114.554 0.008 0.000 3.067 256 T HA 0.088 4.437 4.350 -0.002 0.000 0.261 256 T C 0.709 175.414 174.700 0.008 0.000 1.110 256 T CA 0.168 62.272 62.100 0.007 0.000 1.113 256 T CB -0.524 68.346 68.868 0.004 0.000 0.917 256 T HN -0.179 nan 8.240 nan 0.000 0.499 257 V N 2.288 122.207 119.914 0.010 0.000 2.732 257 V HA 0.702 4.821 4.120 -0.002 0.000 0.310 257 V C -1.629 174.474 176.094 0.015 0.000 1.053 257 V CA -1.672 60.634 62.300 0.010 0.000 0.957 257 V CB 1.405 33.233 31.823 0.009 0.000 1.018 257 V HN 0.300 nan 8.190 nan 0.000 0.452 258 P HA 0.406 nan 4.420 nan 0.000 0.274 258 P C -0.271 177.042 177.300 0.022 0.000 1.231 258 P CA 0.392 63.502 63.100 0.017 0.000 0.790 258 P CB 0.285 nan 31.700 nan 0.000 0.951 259 D N 0.999 121.414 120.400 0.025 0.000 2.348 259 D HA 0.449 5.088 4.640 -0.002 0.000 0.259 259 D C 0.705 177.020 176.300 0.026 0.000 1.296 259 D CA 0.708 54.726 54.000 0.031 0.000 0.931 259 D CB -0.343 40.473 40.800 0.027 0.000 1.067 259 D HN 0.634 nan 8.370 nan 0.000 0.503 260 S N -0.592 115.126 115.700 0.029 0.000 2.740 260 S HA 0.554 5.024 4.470 -0.002 0.000 0.300 260 S C 0.724 175.342 174.600 0.029 0.000 1.147 260 S CA 0.048 58.263 58.200 0.024 0.000 0.871 260 S CB 1.793 65.004 63.200 0.017 0.000 1.173 260 S HN 0.344 nan 8.310 nan 0.000 0.510 261 D N 0.621 121.036 120.400 0.025 0.000 2.219 261 D HA -0.067 4.572 4.640 -0.002 0.000 0.205 261 D C 1.619 177.932 176.300 0.022 0.000 0.970 261 D CA 0.898 54.915 54.000 0.029 0.000 0.851 261 D CB -0.488 40.329 40.800 0.028 0.000 0.943 261 D HN 0.540 nan 8.370 nan 0.000 0.488 262 I N 0.000 120.579 120.570 0.015 0.000 2.500 262 I HA -0.126 4.043 4.170 -0.002 0.000 0.252 262 I C 2.500 178.625 176.117 0.013 0.000 1.142 262 I CA 0.491 61.796 61.300 0.009 0.000 1.451 262 I CB -0.143 37.859 38.000 0.003 0.000 1.093 262 I HN 0.007 nan 8.210 nan 0.000 0.430 263 K N 1.670 122.083 120.400 0.021 0.000 1.991 263 K HA -0.140 4.179 4.320 -0.002 0.000 0.207 263 K C 2.280 178.901 176.600 0.035 0.000 1.045 263 K CA 1.450 57.752 56.287 0.025 0.000 0.937 263 K CB -0.088 32.434 32.500 0.038 0.000 0.720 263 K HN 0.182 nan 8.250 nan 0.000 0.438 264 A N 1.916 124.776 122.820 0.067 0.000 1.873 264 A HA -0.198 4.121 4.320 -0.002 0.000 0.218 264 A C 2.230 179.834 177.584 0.034 0.000 1.193 264 A CA 1.705 53.807 52.037 0.109 0.000 0.629 264 A CB -0.904 18.159 19.000 0.105 0.000 0.826 264 A HN 0.370 nan 8.150 nan 0.000 0.447 265 L N -0.859 120.378 121.223 0.024 0.000 2.013 265 L HA -0.218 4.121 4.340 -0.002 0.000 0.212 265 L C 2.864 179.736 176.870 0.003 0.000 1.073 265 L CA 2.041 56.892 54.840 0.018 0.000 0.753 265 L CB -1.131 40.944 42.059 0.027 0.000 0.890 265 L HN 0.409 nan 8.230 nan 0.000 0.432 266 T N -1.260 113.291 114.554 -0.004 0.000 2.746 266 T HA -0.178 4.171 4.350 -0.002 0.000 0.267 266 T C 1.854 176.516 174.700 -0.064 0.000 1.039 266 T CA 1.883 63.972 62.100 -0.018 0.000 1.142 266 T CB -0.371 68.489 68.868 -0.015 0.000 0.866 266 T HN 0.391 nan 8.240 nan 0.000 0.444 267 T N 2.616 117.108 114.554 -0.103 0.000 2.684 267 T HA -0.001 4.348 4.350 -0.002 0.000 0.267 267 T C 1.987 176.522 174.700 -0.275 0.000 1.036 267 T CA 0.997 62.961 62.100 -0.227 0.000 1.148 267 T CB -0.466 68.183 68.868 -0.366 0.000 0.863 267 T HN 0.271 nan 8.240 nan 0.000 0.436 268 L N 0.095 121.185 121.223 -0.222 0.000 2.072 268 L HA -0.052 4.287 4.340 -0.002 0.000 0.205 268 L C 3.006 179.806 176.870 -0.116 0.000 1.079 268 L CA 0.623 55.342 54.840 -0.201 0.000 0.752 268 L CB -0.819 41.120 42.059 -0.199 0.000 0.906 268 L HN 0.363 nan 8.230 nan 0.000 0.436 269 C N 0.685 119.942 119.300 -0.072 0.000 2.349 269 C HA -0.253 4.206 4.460 -0.002 0.000 0.274 269 C C 2.532 177.481 174.990 -0.069 0.000 1.178 269 C CA 1.520 60.509 59.018 -0.049 0.000 1.769 269 C CB -0.721 27.024 27.740 0.008 0.000 2.047 269 C HN 0.576 nan 8.230 nan 0.000 0.448 270 D N -0.069 120.288 120.400 -0.071 0.000 2.178 270 D HA -0.088 4.551 4.640 -0.002 0.000 0.202 270 D C 1.828 178.082 176.300 -0.076 0.000 0.974 270 D CA 0.666 54.624 54.000 -0.070 0.000 0.841 270 D CB -0.611 40.150 40.800 -0.065 0.000 0.953 270 D HN 0.354 nan 8.370 nan 0.000 0.478 271 L N 1.094 122.260 121.223 -0.096 0.000 2.079 271 L HA -0.092 4.247 4.340 -0.002 0.000 0.210 271 L C 2.074 178.915 176.870 -0.048 0.000 1.081 271 L CA 1.565 56.354 54.840 -0.084 0.000 0.752 271 L CB -0.717 41.271 42.059 -0.119 0.000 0.896 271 L HN -0.036 nan 8.230 nan 0.000 0.433 272 A N -1.324 121.470 122.820 -0.043 0.000 1.898 272 A HA -0.128 4.191 4.320 -0.002 0.000 0.214 272 A C 2.005 179.554 177.584 -0.059 0.000 1.183 272 A CA 1.270 53.296 52.037 -0.018 0.000 0.622 272 A CB -0.645 18.357 19.000 0.002 0.000 0.824 272 A HN 0.482 nan 8.150 nan 0.000 0.444 273 D N -0.191 120.156 120.400 -0.087 0.000 2.106 273 D HA -0.189 4.450 4.640 -0.002 0.000 0.191 273 D C 2.117 178.370 176.300 -0.078 0.000 0.997 273 D CA 1.386 55.323 54.000 -0.105 0.000 0.834 273 D CB -0.296 40.452 40.800 -0.087 0.000 0.956 273 D HN 0.374 nan 8.370 nan 0.000 0.448 274 R N 0.546 121.011 120.500 -0.058 0.000 2.091 274 R HA -0.125 4.214 4.340 -0.002 0.000 0.238 274 R C 2.250 178.527 176.300 -0.038 0.000 1.136 274 R CA 1.151 57.226 56.100 -0.043 0.000 0.959 274 R CB -0.007 30.270 30.300 -0.037 0.000 0.856 274 R HN 0.349 nan 8.270 nan 0.000 0.437 275 E N 0.315 120.493 120.200 -0.037 0.000 2.106 275 E HA -0.167 4.182 4.350 -0.002 0.000 0.192 275 E C 2.071 178.660 176.600 -0.017 0.000 0.984 275 E CA 0.832 57.214 56.400 -0.030 0.000 0.806 275 E CB -0.051 29.640 29.700 -0.016 0.000 0.750 275 E HN 0.337 nan 8.360 nan 0.000 0.458 276 L N 0.710 121.913 121.223 -0.034 0.000 2.079 276 L HA -0.179 4.160 4.340 -0.002 0.000 0.210 276 L C 2.432 179.288 176.870 -0.023 0.000 1.081 276 L CA 0.802 55.614 54.840 -0.048 0.000 0.752 276 L CB -0.379 41.579 42.059 -0.170 0.000 0.896 276 L HN 0.052 nan 8.230 nan 0.000 0.433 277 V N -1.098 118.800 119.914 -0.027 0.000 2.548 277 V HA -0.174 3.945 4.120 -0.002 0.000 0.249 277 V C 2.375 178.486 176.094 0.028 0.000 1.055 277 V CA 0.974 63.272 62.300 -0.003 0.000 1.065 277 V CB 0.122 31.938 31.823 -0.011 0.000 0.681 277 V HN 0.177 nan 8.190 nan 0.000 0.462 278 V N 0.217 120.140 119.914 0.016 0.000 2.295 278 V HA -0.261 3.858 4.120 -0.002 0.000 0.246 278 V C 2.228 178.366 176.094 0.073 0.000 1.049 278 V CA 2.411 64.724 62.300 0.022 0.000 1.024 278 V CB -0.422 31.386 31.823 -0.026 0.000 0.648 278 V HN 0.566 nan 8.190 nan 0.000 0.447 279 I N -0.215 120.400 120.570 0.075 0.000 2.179 279 I HA -0.245 3.924 4.170 -0.002 0.000 0.242 279 I C 2.279 178.560 176.117 0.273 0.000 1.088 279 I CA 1.898 63.311 61.300 0.189 0.000 1.357 279 I CB -0.104 37.990 38.000 0.157 0.000 1.051 279 I HN 0.208 nan 8.210 nan 0.000 0.409 280 I N 1.239 121.909 120.570 0.167 0.000 2.335 280 I HA -0.222 3.948 4.170 -0.002 0.000 0.251 280 I C 2.583 178.806 176.117 0.177 0.000 1.129 280 I CA 1.399 62.792 61.300 0.156 0.000 1.402 280 I CB -1.079 36.981 38.000 0.101 0.000 1.069 280 I HN 0.408 nan 8.210 nan 0.000 0.424 281 G N 0.293 109.201 108.800 0.179 0.000 2.404 281 G HA2 -0.293 3.666 3.960 -0.002 0.000 0.215 281 G HA3 -0.293 3.666 3.960 -0.002 0.000 0.215 281 G C 1.345 176.436 174.900 0.318 0.000 1.174 281 G CA 0.484 45.708 45.100 0.207 0.000 0.780 281 G HN 0.498 nan 8.290 nan 0.000 0.537 282 W N 1.947 123.279 121.300 0.054 0.000 2.332 282 W HA -0.017 4.642 4.660 -0.002 0.000 0.321 282 W C 2.724 179.289 176.519 0.077 0.000 1.219 282 W CA 2.515 59.860 57.345 0.001 0.000 1.277 282 W CB -0.616 28.791 29.460 -0.088 0.000 1.161 282 W HN 0.276 nan 8.180 nan 0.000 0.476 283 A N 0.722 123.418 122.820 -0.207 0.000 1.985 283 A HA -0.390 3.929 4.320 -0.002 0.000 0.223 283 A C 2.058 179.442 177.584 -0.334 0.000 1.189 283 A CA 2.675 54.275 52.037 -0.729 0.000 0.658 283 A CB -1.265 17.367 19.000 -0.612 0.000 0.820 283 A HN 0.525 nan 8.150 nan 0.000 0.464 284 K N -1.312 119.138 120.400 0.083 0.000 2.209 284 K HA -0.209 4.110 4.320 -0.002 0.000 0.204 284 K C 1.384 177.962 176.600 -0.037 0.000 1.048 284 K CA 1.712 58.085 56.287 0.143 0.000 0.940 284 K CB -0.238 32.280 32.500 0.029 0.000 0.729 284 K HN 0.683 nan 8.250 nan 0.000 0.451 285 H N -0.212 118.768 119.070 -0.151 0.000 2.551 285 H HA 0.180 4.735 4.556 -0.002 0.000 0.266 285 H C -0.149 175.039 175.328 -0.233 0.000 0.977 285 H CA 0.165 56.111 56.048 -0.170 0.000 1.163 285 H CB 0.062 29.739 29.762 -0.142 0.000 1.381 285 H HN 0.074 nan 8.280 nan 0.000 0.581 286 I N 3.357 123.781 120.570 -0.244 0.000 2.483 286 I HA 0.051 4.220 4.170 -0.002 0.000 0.291 286 I C -2.045 174.049 176.117 -0.040 0.000 1.112 286 I CA -1.887 59.249 61.300 -0.274 0.000 1.350 286 I CB 0.506 38.181 38.000 -0.542 0.000 1.419 286 I HN -0.102 nan 8.210 nan 0.000 0.523 287 P HA -0.130 nan 4.420 nan 0.000 0.259 287 P C 0.931 178.266 177.300 0.059 0.000 1.155 287 P CA 1.041 64.180 63.100 0.065 0.000 0.759 287 P CB 0.383 32.161 31.700 0.129 0.000 0.753 288 G N 2.369 111.198 108.800 0.049 0.000 2.212 288 G HA2 -0.379 3.580 3.960 -0.002 0.000 0.266 288 G HA3 -0.379 3.580 3.960 -0.002 0.000 0.266 288 G C 0.754 175.687 174.900 0.055 0.000 0.978 288 G CA 0.332 45.454 45.100 0.038 0.000 0.632 288 G HN 0.516 nan 8.290 nan 0.000 0.537 289 F N 2.805 122.707 119.950 -0.080 0.000 2.149 289 F HA 0.048 4.574 4.527 -0.002 0.000 0.294 289 F C 2.654 178.407 175.800 -0.078 0.000 1.095 289 F CA 2.144 60.090 58.000 -0.091 0.000 1.276 289 F CB -0.421 38.493 39.000 -0.143 0.000 1.023 289 F HN 0.276 nan 8.300 nan 0.000 0.480 290 S N -0.827 114.779 115.700 -0.157 0.000 2.469 290 S HA -0.210 4.259 4.470 -0.002 0.000 0.238 290 S C 1.953 176.416 174.600 -0.229 0.000 0.998 290 S CA 1.340 59.399 58.200 -0.234 0.000 0.957 290 S CB -1.593 61.546 63.200 -0.102 0.000 0.764 290 S HN 0.642 nan 8.310 nan 0.000 0.514 291 T N 0.351 114.799 114.554 -0.176 0.000 3.023 291 T HA 0.217 4.566 4.350 -0.002 0.000 0.266 291 T C 0.813 175.421 174.700 -0.152 0.000 1.093 291 T CA -0.021 62.000 62.100 -0.131 0.000 1.129 291 T CB -0.711 68.110 68.868 -0.079 0.000 0.899 291 T HN 0.294 nan 8.240 nan 0.000 0.491 292 L N 2.673 123.763 121.223 -0.223 0.000 2.461 292 L HA 0.260 4.599 4.340 -0.002 0.000 0.259 292 L C 1.123 177.879 176.870 -0.190 0.000 1.248 292 L CA -0.689 54.032 54.840 -0.198 0.000 0.823 292 L CB 0.048 41.952 42.059 -0.258 0.000 1.111 292 L HN 0.320 nan 8.230 nan 0.000 0.516 293 S N -0.620 115.000 115.700 -0.134 0.000 2.593 293 S HA 0.299 4.768 4.470 -0.002 0.000 0.269 293 S C 1.149 175.673 174.600 -0.127 0.000 1.334 293 S CA -0.240 57.897 58.200 -0.105 0.000 1.015 293 S CB 0.966 64.129 63.200 -0.063 0.000 0.912 293 S HN 0.565 nan 8.310 nan 0.000 0.541 294 L N 1.206 122.371 121.223 -0.097 0.000 2.027 294 L HA 0.230 4.569 4.340 -0.002 0.000 0.206 294 L C 3.072 179.912 176.870 -0.051 0.000 1.074 294 L CA 2.160 56.948 54.840 -0.086 0.000 0.745 294 L CB -2.539 39.486 42.059 -0.058 0.000 0.898 294 L HN 1.139 nan 8.230 nan 0.000 0.433 295 A N -0.783 122.016 122.820 -0.034 0.000 1.986 295 A HA -0.294 4.025 4.320 -0.002 0.000 0.220 295 A C 2.110 179.698 177.584 0.007 0.000 1.171 295 A CA 2.031 54.061 52.037 -0.011 0.000 0.640 295 A CB -0.750 18.242 19.000 -0.012 0.000 0.811 295 A HN 0.700 nan 8.150 nan 0.000 0.451 296 D N -1.125 119.268 120.400 -0.013 0.000 2.216 296 D HA -0.024 4.615 4.640 -0.002 0.000 0.208 296 D C 2.233 178.543 176.300 0.017 0.000 0.960 296 D CA 0.855 54.859 54.000 0.007 0.000 0.861 296 D CB -0.309 40.481 40.800 -0.017 0.000 0.985 296 D HN 0.570 nan 8.370 nan 0.000 0.493 297 Q N -0.390 119.372 119.800 -0.063 0.000 2.181 297 Q HA -0.114 4.225 4.340 -0.002 0.000 0.205 297 Q C 1.825 177.922 176.000 0.162 0.000 0.980 297 Q CA 0.941 56.718 55.803 -0.042 0.000 0.862 297 Q CB 0.029 28.589 28.738 -0.296 0.000 0.905 297 Q HN 0.258 nan 8.270 nan 0.000 0.429 298 M N -0.274 119.381 119.600 0.092 0.000 2.200 298 M HA -0.057 4.422 4.480 -0.002 0.000 0.265 298 M C 2.164 178.545 176.300 0.136 0.000 1.066 298 M CA 1.145 56.511 55.300 0.110 0.000 1.127 298 M CB -0.948 31.690 32.600 0.064 0.000 1.379 298 M HN 0.010 nan 8.290 nan 0.000 0.420 299 S N 1.397 117.172 115.700 0.124 0.000 2.374 299 S HA -0.102 4.367 4.470 -0.002 0.000 0.227 299 S C 2.103 176.799 174.600 0.160 0.000 1.037 299 S CA 1.242 59.530 58.200 0.147 0.000 1.024 299 S CB -0.479 62.801 63.200 0.133 0.000 0.861 299 S HN 0.406 nan 8.310 nan 0.000 0.456 300 L N 0.967 122.294 121.223 0.172 0.000 2.023 300 L HA -0.034 4.305 4.340 -0.002 0.000 0.205 300 L C 2.258 179.246 176.870 0.197 0.000 1.073 300 L CA 0.984 55.930 54.840 0.176 0.000 0.745 300 L CB -0.686 41.502 42.059 0.214 0.000 0.900 300 L HN 0.257 nan 8.230 nan 0.000 0.435 301 L N -0.553 120.807 121.223 0.228 0.000 2.129 301 L HA -0.275 4.065 4.340 -0.002 0.000 0.212 301 L C 2.644 179.718 176.870 0.340 0.000 1.087 301 L CA 1.240 56.228 54.840 0.246 0.000 0.757 301 L CB -0.605 41.581 42.059 0.213 0.000 0.896 301 L HN 0.409 nan 8.230 nan 0.000 0.434 302 Q N -0.730 119.243 119.800 0.288 0.000 2.170 302 Q HA -0.148 4.191 4.340 -0.002 0.000 0.203 302 Q C 2.296 178.547 176.000 0.418 0.000 0.976 302 Q CA 1.727 57.735 55.803 0.341 0.000 0.858 302 Q CB 0.144 29.020 28.738 0.231 0.000 0.907 302 Q HN 0.471 nan 8.270 nan 0.000 0.433 303 S N -0.430 115.415 115.700 0.242 0.000 2.452 303 S HA 0.119 4.589 4.470 -0.002 0.000 0.225 303 S C 1.513 176.090 174.600 -0.038 0.000 1.057 303 S CA 0.509 58.761 58.200 0.087 0.000 0.949 303 S CB 0.360 63.595 63.200 0.059 0.000 0.836 303 S HN 0.363 nan 8.310 nan 0.000 0.518 304 A N 2.001 124.849 122.820 0.047 0.000 2.337 304 A HA 0.132 4.451 4.320 -0.002 0.000 0.227 304 A C 1.582 179.190 177.584 0.040 0.000 1.259 304 A CA -0.269 51.769 52.037 0.003 0.000 0.870 304 A CB -0.771 18.260 19.000 0.050 0.000 0.927 304 A HN 0.802 nan 8.150 nan 0.000 0.497 305 W N -1.818 119.506 121.300 0.040 0.000 2.379 305 W HA -0.167 4.494 4.660 0.001 0.000 0.307 305 W C 1.435 177.962 176.519 0.014 0.000 1.200 305 W CA 1.296 58.659 57.345 0.030 0.000 1.297 305 W CB -1.127 28.347 29.460 0.023 0.000 1.140 305 W HN 0.346 nan 8.180 nan 0.000 0.507 306 M N 2.187 121.361 119.600 -0.711 0.000 2.108 306 M HA -0.183 4.296 4.480 -0.002 0.000 0.261 306 M C 2.011 178.181 176.300 -0.216 0.000 1.066 306 M CA 2.013 56.956 55.300 -0.596 0.000 1.107 306 M CB -0.791 31.246 32.600 -0.939 0.000 1.356 306 M HN 0.078 nan 8.290 nan 0.000 0.406 307 E N -0.415 119.679 120.200 -0.176 0.000 2.106 307 E HA -0.173 4.176 4.350 -0.002 0.000 0.192 307 E C 1.974 178.568 176.600 -0.009 0.000 0.984 307 E CA 1.264 57.624 56.400 -0.066 0.000 0.806 307 E CB -0.233 29.438 29.700 -0.048 0.000 0.750 307 E HN 0.453 nan 8.360 nan 0.000 0.458 308 I N 1.248 121.820 120.570 0.004 0.000 2.226 308 I HA -0.246 3.923 4.170 -0.002 0.000 0.245 308 I C 2.428 178.553 176.117 0.013 0.000 1.100 308 I CA 1.251 62.553 61.300 0.003 0.000 1.374 308 I CB -1.047 36.971 38.000 0.029 0.000 1.057 308 I HN 0.163 nan 8.210 nan 0.000 0.413 309 L N 0.335 121.591 121.223 0.055 0.000 1.976 309 L HA -0.218 4.121 4.340 -0.002 0.000 0.209 309 L C 2.654 179.561 176.870 0.061 0.000 1.071 309 L CA 1.513 56.398 54.840 0.075 0.000 0.746 309 L CB -0.567 41.577 42.059 0.142 0.000 0.890 309 L HN 0.112 nan 8.230 nan 0.000 0.432 310 I N -0.365 120.234 120.570 0.049 0.000 2.127 310 I HA -0.339 3.830 4.170 -0.002 0.000 0.241 310 I C 2.568 178.719 176.117 0.056 0.000 1.075 310 I CA 1.249 62.574 61.300 0.042 0.000 1.334 310 I CB -0.355 37.660 38.000 0.026 0.000 1.040 310 I HN 0.231 nan 8.210 nan 0.000 0.405 311 L N 1.395 122.673 121.223 0.092 0.000 2.127 311 L HA -0.129 4.210 4.340 -0.002 0.000 0.211 311 L C 2.283 179.273 176.870 0.199 0.000 1.089 311 L CA 2.083 57.023 54.840 0.168 0.000 0.757 311 L CB -1.199 40.968 42.059 0.181 0.000 0.899 311 L HN 0.224 nan 8.230 nan 0.000 0.434 312 G N -1.027 107.867 108.800 0.158 0.000 2.545 312 G HA2 -0.266 3.693 3.960 -0.002 0.000 0.217 312 G HA3 -0.266 3.693 3.960 -0.002 0.000 0.217 312 G C 1.537 176.402 174.900 -0.057 0.000 1.218 312 G CA 1.429 46.571 45.100 0.071 0.000 0.787 312 G HN 0.309 nan 8.290 nan 0.000 0.571 313 V N 0.697 120.568 119.914 -0.073 0.000 2.282 313 V HA -0.219 3.900 4.120 -0.002 0.000 0.249 313 V C 3.092 179.089 176.094 -0.161 0.000 1.057 313 V CA 1.675 63.864 62.300 -0.185 0.000 1.032 313 V CB -0.776 30.829 31.823 -0.363 0.000 0.645 313 V HN 0.245 nan 8.190 nan 0.000 0.447 314 V N -1.040 118.828 119.914 -0.077 0.000 2.453 314 V HA -0.342 3.777 4.120 -0.002 0.000 0.252 314 V C 2.117 178.182 176.094 -0.048 0.000 1.068 314 V CA 2.628 64.919 62.300 -0.015 0.000 1.070 314 V CB -0.858 31.034 31.823 0.115 0.000 0.664 314 V HN 0.657 nan 8.190 nan 0.000 0.461 315 Y N 0.947 121.104 120.300 -0.238 0.000 2.176 315 Y HA -0.108 4.441 4.550 -0.002 0.000 0.291 315 Y C 2.751 178.495 175.900 -0.260 0.000 1.122 315 Y CA 1.499 59.377 58.100 -0.369 0.000 1.128 315 Y CB -0.194 37.736 38.460 -0.884 0.000 1.005 315 Y HN 0.026 nan 8.280 nan 0.000 0.509 316 R N -0.354 120.079 120.500 -0.111 0.000 2.185 316 R HA -0.152 4.187 4.340 -0.002 0.000 0.247 316 R C 1.582 177.826 176.300 -0.093 0.000 1.159 316 R CA 1.524 57.564 56.100 -0.099 0.000 0.988 316 R CB -0.494 29.721 30.300 -0.141 0.000 0.871 316 R HN 0.279 nan 8.270 nan 0.000 0.458 317 S N 0.372 116.002 115.700 -0.116 0.000 2.577 317 S HA 0.171 4.640 4.470 -0.002 0.000 0.219 317 S C 1.604 176.238 174.600 0.057 0.000 0.962 317 S CA -0.161 58.030 58.200 -0.016 0.000 0.921 317 S CB 0.202 63.342 63.200 -0.101 0.000 0.789 317 S HN 0.177 nan 8.310 nan 0.000 0.497 318 L N 1.074 122.253 121.223 -0.073 0.000 2.056 318 L HA -0.041 4.298 4.340 -0.002 0.000 0.207 318 L C 2.054 178.880 176.870 -0.075 0.000 1.078 318 L CA 1.019 55.787 54.840 -0.120 0.000 0.749 318 L CB -0.547 41.323 42.059 -0.315 0.000 0.901 318 L HN 0.267 nan 8.230 nan 0.000 0.433 319 S N -0.994 114.660 115.700 -0.076 0.000 2.607 319 S HA 0.111 4.580 4.470 -0.002 0.000 0.224 319 S C 0.325 174.688 174.600 -0.396 0.000 0.969 319 S CA 0.357 58.419 58.200 -0.231 0.000 0.927 319 S CB -0.145 62.868 63.200 -0.312 0.000 0.772 319 S HN 0.068 nan 8.310 nan 0.000 0.533 320 F N 1.298 121.197 119.950 -0.086 0.000 2.535 320 F HA 0.604 5.130 4.527 -0.001 0.000 0.367 320 F C 0.420 176.187 175.800 -0.056 0.000 1.096 320 F CA -1.456 56.507 58.000 -0.062 0.000 1.088 320 F CB 0.701 39.664 39.000 -0.061 0.000 1.387 320 F HN -0.143 nan 8.300 nan 0.000 0.494 321 E N 0.353 120.646 120.200 0.154 0.000 2.274 321 E HA 0.163 4.512 4.350 -0.002 0.000 0.269 321 E C -0.967 175.665 176.600 0.053 0.000 0.891 321 E CA -0.228 56.211 56.400 0.065 0.000 0.784 321 E CB 1.160 30.874 29.700 0.023 0.000 1.225 321 E HN 0.736 nan 8.360 nan 0.000 0.412 322 D N 1.643 122.061 120.400 0.029 0.000 2.946 322 D HA -0.171 4.468 4.640 -0.002 0.000 0.202 322 D C -0.421 175.884 176.300 0.009 0.000 1.068 322 D CA 1.864 55.872 54.000 0.015 0.000 1.011 322 D CB -0.115 40.693 40.800 0.012 0.000 1.105 322 D HN 0.761 nan 8.370 nan 0.000 0.425 323 E N -0.086 120.120 120.200 0.010 0.000 2.393 323 E HA 0.683 5.032 4.350 -0.002 0.000 0.265 323 E C -0.352 176.208 176.600 -0.067 0.000 0.941 323 E CA -0.968 55.421 56.400 -0.020 0.000 0.801 323 E CB 1.530 31.218 29.700 -0.020 0.000 1.313 323 E HN 0.062 nan 8.360 nan 0.000 0.435 324 L N 1.382 122.547 121.223 -0.098 0.000 2.298 324 L HA 0.299 4.638 4.340 -0.002 0.000 0.284 324 L C -0.329 176.402 176.870 -0.231 0.000 1.013 324 L CA -1.131 53.592 54.840 -0.195 0.000 0.824 324 L CB 1.837 43.753 42.059 -0.239 0.000 1.221 324 L HN 0.412 nan 8.230 nan 0.000 0.418 325 V N 4.289 124.007 119.914 -0.327 0.000 1.984 325 V HA -0.068 4.051 4.120 -0.002 0.000 0.272 325 V C 1.032 177.021 176.094 -0.175 0.000 1.706 325 V CA 0.229 62.330 62.300 -0.331 0.000 1.644 325 V CB -1.285 30.230 31.823 -0.512 0.000 1.509 325 V HN 0.664 nan 8.190 nan 0.000 0.511 326 Y N 1.812 122.088 120.300 -0.041 0.000 2.151 326 Y HA -0.074 4.475 4.550 -0.001 0.000 0.284 326 Y C 1.435 177.362 175.900 0.045 0.000 1.166 326 Y CA 1.535 59.666 58.100 0.051 0.000 1.163 326 Y CB 0.178 38.761 38.460 0.204 0.000 0.974 326 Y HN 0.547 nan 8.280 nan 0.000 0.511 327 A N -1.484 121.482 122.820 0.243 0.000 2.572 327 A HA 0.351 4.670 4.320 -0.002 0.000 0.295 327 A C 0.214 177.861 177.584 0.106 0.000 1.072 327 A CA -0.388 51.736 52.037 0.147 0.000 0.691 327 A CB 0.711 19.835 19.000 0.206 0.000 1.291 327 A HN 0.033 nan 8.150 nan 0.000 0.404 328 D N 0.455 120.907 120.400 0.085 0.000 2.263 328 D HA -0.123 4.516 4.640 -0.002 0.000 0.208 328 D C 0.694 177.099 176.300 0.176 0.000 0.971 328 D CA 1.858 55.928 54.000 0.117 0.000 0.867 328 D CB 0.274 41.201 40.800 0.212 0.000 0.929 328 D HN 0.658 nan 8.370 nan 0.000 0.492 329 D N -1.881 118.672 120.400 0.254 0.000 2.424 329 D HA -0.081 4.558 4.640 -0.002 0.000 0.220 329 D C -0.491 175.964 176.300 0.258 0.000 1.150 329 D CA -0.442 53.682 54.000 0.207 0.000 0.831 329 D CB -0.386 40.533 40.800 0.198 0.000 0.981 329 D HN 0.103 nan 8.370 nan 0.000 0.500 330 Y N 0.915 121.247 120.300 0.053 0.000 2.359 330 Y HA 0.415 4.965 4.550 -0.000 0.000 0.336 330 Y C -1.410 174.516 175.900 0.044 0.000 1.098 330 Y CA -0.981 57.147 58.100 0.047 0.000 1.272 330 Y CB 0.608 39.105 38.460 0.061 0.000 1.112 330 Y HN -0.143 nan 8.280 nan 0.000 0.481 331 I N 5.876 126.325 120.570 -0.201 0.000 2.569 331 I HA 0.527 4.696 4.170 -0.002 0.000 0.296 331 I C -0.745 175.230 176.117 -0.238 0.000 1.028 331 I CA -0.920 60.272 61.300 -0.181 0.000 1.082 331 I CB 2.090 39.999 38.000 -0.152 0.000 1.264 331 I HN 0.431 nan 8.210 nan 0.000 0.429 332 M N 5.220 124.738 119.600 -0.137 0.000 2.253 332 M HA 0.349 4.828 4.480 -0.002 0.000 0.314 332 M C -1.235 175.039 176.300 -0.044 0.000 1.019 332 M CA -0.867 54.370 55.300 -0.104 0.000 0.932 332 M CB 1.980 34.556 32.600 -0.040 0.000 1.606 332 M HN 0.491 nan 8.290 nan 0.000 0.430 333 D N 1.025 121.401 120.400 -0.041 0.000 2.549 333 D HA 0.146 4.785 4.640 -0.002 0.000 0.270 333 D C 0.570 176.866 176.300 -0.006 0.000 1.181 333 D CA -0.573 53.416 54.000 -0.018 0.000 1.070 333 D CB 0.549 41.340 40.800 -0.016 0.000 1.154 333 D HN 0.725 nan 8.370 nan 0.000 0.602 334 E N -0.790 119.410 120.200 -0.001 0.000 2.160 334 E HA -0.214 4.135 4.350 -0.002 0.000 0.195 334 E C 0.736 177.338 176.600 0.003 0.000 0.991 334 E CA 1.333 57.736 56.400 0.004 0.000 0.810 334 E CB 0.123 29.825 29.700 0.003 0.000 0.742 334 E HN 0.344 nan 8.360 nan 0.000 0.466 335 D N -0.087 120.312 120.400 -0.002 0.000 2.183 335 D HA -0.094 4.545 4.640 -0.002 0.000 0.205 335 D C 1.864 178.161 176.300 -0.005 0.000 0.962 335 D CA 0.586 54.584 54.000 -0.002 0.000 0.849 335 D CB -0.107 40.691 40.800 -0.004 0.000 0.978 335 D HN 0.285 nan 8.370 nan 0.000 0.488 336 Q N 0.586 120.376 119.800 -0.016 0.000 2.167 336 Q HA -0.087 4.252 4.340 -0.002 0.000 0.202 336 Q C 2.240 178.235 176.000 -0.009 0.000 0.970 336 Q CA 1.323 57.110 55.803 -0.027 0.000 0.855 336 Q CB 0.136 28.832 28.738 -0.071 0.000 0.911 336 Q HN 0.245 nan 8.270 nan 0.000 0.438 337 S N 0.264 115.967 115.700 0.005 0.000 2.414 337 S HA -0.080 4.389 4.470 -0.002 0.000 0.227 337 S C 1.770 176.389 174.600 0.030 0.000 1.022 337 S CA 0.689 58.906 58.200 0.029 0.000 0.958 337 S CB -0.073 63.152 63.200 0.042 0.000 0.797 337 S HN 0.172 nan 8.310 nan 0.000 0.493 338 K N 1.207 121.619 120.400 0.020 0.000 2.097 338 K HA 0.057 4.376 4.320 -0.002 0.000 0.205 338 K C 2.383 178.996 176.600 0.022 0.000 1.050 338 K CA 1.345 57.643 56.287 0.019 0.000 0.938 338 K CB -0.733 31.773 32.500 0.012 0.000 0.718 338 K HN 0.473 nan 8.250 nan 0.000 0.442 339 L N -0.060 121.174 121.223 0.019 0.000 2.141 339 L HA 0.143 4.482 4.340 -0.002 0.000 0.209 339 L C 2.358 179.246 176.870 0.030 0.000 1.094 339 L CA 2.190 57.042 54.840 0.020 0.000 0.763 339 L CB -1.616 40.451 42.059 0.014 0.000 0.908 339 L HN 0.411 nan 8.230 nan 0.000 0.437 340 A N -1.265 121.578 122.820 0.037 0.000 2.238 340 A HA 0.429 4.748 4.320 -0.002 0.000 0.210 340 A C 2.049 179.680 177.584 0.078 0.000 1.179 340 A CA 0.994 53.063 52.037 0.052 0.000 0.827 340 A CB -0.649 18.383 19.000 0.053 0.000 0.856 340 A HN 2.123 nan 8.150 nan 0.000 0.488 341 G N -0.671 108.172 108.800 0.071 0.000 2.221 341 G HA2 -0.217 3.742 3.960 -0.002 0.000 0.265 341 G HA3 -0.217 3.742 3.960 -0.002 0.000 0.265 341 G C 0.294 175.271 174.900 0.128 0.000 1.041 341 G CA 0.539 45.693 45.100 0.090 0.000 0.807 341 G HN 0.572 nan 8.290 nan 0.000 0.502 342 L N -0.776 120.508 121.223 0.102 0.000 3.110 342 L HA 0.307 4.646 4.340 -0.002 0.000 0.266 342 L C 2.175 179.077 176.870 0.053 0.000 1.257 342 L CA -0.561 54.342 54.840 0.105 0.000 1.038 342 L CB 0.223 42.369 42.059 0.144 0.000 1.395 342 L HN 0.268 nan 8.230 nan 0.000 0.566 343 L N 0.378 121.618 121.223 0.027 0.000 1.961 343 L HA -0.186 4.153 4.340 -0.002 0.000 0.210 343 L C 2.062 178.930 176.870 -0.003 0.000 1.072 343 L CA 2.097 56.946 54.840 0.014 0.000 0.749 343 L CB -0.374 41.689 42.059 0.007 0.000 0.889 343 L HN 0.279 nan 8.230 nan 0.000 0.432 344 D N -0.400 119.981 120.400 -0.031 0.000 2.137 344 D HA -0.269 4.370 4.640 -0.002 0.000 0.189 344 D C 2.201 178.480 176.300 -0.035 0.000 0.998 344 D CA 1.948 55.921 54.000 -0.046 0.000 0.839 344 D CB -0.584 40.165 40.800 -0.085 0.000 0.962 344 D HN 0.306 nan 8.370 nan 0.000 0.446 345 L N 1.884 123.079 121.223 -0.048 0.000 1.971 345 L HA -0.191 4.148 4.340 -0.002 0.000 0.215 345 L C 1.699 178.592 176.870 0.039 0.000 1.072 345 L CA 1.809 56.647 54.840 -0.002 0.000 0.758 345 L CB -0.918 41.160 42.059 0.031 0.000 0.889 345 L HN -0.029 nan 8.230 nan 0.000 0.433 346 N N -0.084 118.654 118.700 0.063 0.000 2.223 346 N HA -0.170 4.570 4.740 -0.002 0.000 0.185 346 N C 1.481 177.008 175.510 0.028 0.000 1.016 346 N CA 1.204 54.297 53.050 0.072 0.000 0.863 346 N CB -0.602 37.945 38.487 0.100 0.000 0.983 346 N HN 0.453 nan 8.380 nan 0.000 0.429 347 N N 0.939 119.648 118.700 0.015 0.000 2.520 347 N HA -0.003 4.736 4.740 -0.002 0.000 0.185 347 N C 1.412 176.919 175.510 -0.005 0.000 1.068 347 N CA 0.411 53.462 53.050 0.001 0.000 0.911 347 N CB 0.035 38.519 38.487 -0.004 0.000 0.961 347 N HN 0.259 nan 8.380 nan 0.000 0.446 348 A N 0.499 123.318 122.820 -0.002 0.000 1.878 348 A HA 0.090 4.409 4.320 -0.002 0.000 0.213 348 A C 2.104 179.683 177.584 -0.008 0.000 1.192 348 A CA 0.461 52.494 52.037 -0.007 0.000 0.619 348 A CB -0.283 18.715 19.000 -0.004 0.000 0.837 348 A HN 0.193 nan 8.150 nan 0.000 0.446 349 I N 0.326 120.896 120.570 0.001 0.000 2.676 349 I HA -0.166 4.003 4.170 -0.002 0.000 0.259 349 I C 2.867 178.974 176.117 -0.017 0.000 1.194 349 I CA 0.834 62.130 61.300 -0.007 0.000 1.473 349 I CB -0.473 37.516 38.000 -0.018 0.000 1.096 349 I HN 0.335 nan 8.210 nan 0.000 0.443 350 L N 0.152 121.366 121.223 -0.016 0.000 2.093 350 L HA -0.199 4.140 4.340 -0.002 0.000 0.208 350 L C 2.550 179.408 176.870 -0.020 0.000 1.085 350 L CA 2.371 57.200 54.840 -0.017 0.000 0.755 350 L CB -1.523 40.529 42.059 -0.011 0.000 0.904 350 L HN 0.361 nan 8.230 nan 0.000 0.435 351 Q N -0.996 118.789 119.800 -0.025 0.000 2.020 351 Q HA -0.250 4.089 4.340 -0.002 0.000 0.202 351 Q C 2.335 178.298 176.000 -0.061 0.000 0.982 351 Q CA 2.045 57.825 55.803 -0.039 0.000 0.838 351 Q CB -0.221 28.493 28.738 -0.039 0.000 0.899 351 Q HN 0.647 nan 8.270 nan 0.000 0.423 352 L N 0.303 121.492 121.223 -0.058 0.000 2.043 352 L HA -0.171 4.168 4.340 -0.002 0.000 0.212 352 L C 2.204 179.036 176.870 -0.063 0.000 1.075 352 L CA 1.480 56.264 54.840 -0.094 0.000 0.752 352 L CB -0.542 41.503 42.059 -0.025 0.000 0.891 352 L HN 0.151 nan 8.230 nan 0.000 0.432 353 V N -0.633 119.288 119.914 0.012 0.000 2.515 353 V HA -0.272 3.847 4.120 -0.002 0.000 0.250 353 V C 2.509 178.619 176.094 0.028 0.000 1.058 353 V CA 1.734 64.070 62.300 0.059 0.000 1.064 353 V CB -0.693 31.141 31.823 0.018 0.000 0.675 353 V HN 0.469 nan 8.190 nan 0.000 0.461 354 K N 0.640 121.029 120.400 -0.018 0.000 2.026 354 K HA -0.190 4.129 4.320 -0.002 0.000 0.208 354 K C 2.589 179.167 176.600 -0.036 0.000 1.048 354 K CA 1.952 58.225 56.287 -0.023 0.000 0.929 354 K CB -0.403 32.077 32.500 -0.033 0.000 0.713 354 K HN 0.528 nan 8.250 nan 0.000 0.439 355 K N 1.219 121.558 120.400 -0.101 0.000 1.991 355 K HA -0.202 4.117 4.320 -0.002 0.000 0.212 355 K C 1.965 178.521 176.600 -0.074 0.000 1.049 355 K CA 2.014 58.211 56.287 -0.149 0.000 0.932 355 K CB -1.650 30.665 32.500 -0.308 0.000 0.717 355 K HN 0.309 nan 8.250 nan 0.000 0.441 356 Y N 1.308 121.604 120.300 -0.008 0.000 2.207 356 Y HA -0.241 4.308 4.550 -0.002 0.000 0.287 356 Y C 3.272 179.160 175.900 -0.021 0.000 1.156 356 Y CA 1.988 60.086 58.100 -0.005 0.000 1.182 356 Y CB -0.304 38.157 38.460 0.001 0.000 0.979 356 Y HN 0.445 nan 8.280 nan 0.000 0.521 357 K N 0.392 120.865 120.400 0.122 0.000 2.057 357 K HA -0.169 4.150 4.320 -0.002 0.000 0.207 357 K C 1.946 178.567 176.600 0.036 0.000 1.049 357 K CA 1.684 57.998 56.287 0.045 0.000 0.931 357 K CB -1.421 31.087 32.500 0.015 0.000 0.714 357 K HN 0.466 nan 8.250 nan 0.000 0.440 358 S N -0.409 115.307 115.700 0.028 0.000 2.603 358 S HA 0.067 4.536 4.470 -0.002 0.000 0.229 358 S C 1.641 176.259 174.600 0.031 0.000 0.972 358 S CA 1.061 59.271 58.200 0.017 0.000 0.935 358 S CB -0.291 62.908 63.200 -0.001 0.000 0.769 358 S HN 0.538 nan 8.310 nan 0.000 0.536 359 M N 0.076 119.711 119.600 0.059 0.000 2.306 359 M HA 0.322 4.801 4.480 -0.002 0.000 0.292 359 M C 0.762 177.106 176.300 0.074 0.000 1.018 359 M CA 0.382 55.723 55.300 0.069 0.000 1.007 359 M CB 0.457 33.120 32.600 0.105 0.000 1.510 359 M HN 0.322 nan 8.290 nan 0.000 0.537 360 K N 1.546 121.987 120.400 0.068 0.000 3.653 360 K HA -0.153 4.166 4.320 -0.002 0.000 0.275 360 K C -0.510 176.139 176.600 0.081 0.000 0.962 360 K CA 0.615 56.939 56.287 0.063 0.000 0.773 360 K CB -3.074 29.471 32.500 0.074 0.000 1.463 360 K HN 0.404 nan 8.250 nan 0.000 0.450 361 L N 1.361 122.627 121.223 0.073 0.000 2.490 361 L HA 0.286 4.625 4.340 -0.002 0.000 0.274 361 L C 0.696 177.629 176.870 0.105 0.000 1.201 361 L CA 0.592 55.478 54.840 0.076 0.000 0.869 361 L CB 0.620 42.685 42.059 0.009 0.000 1.123 361 L HN 0.619 nan 8.230 nan 0.000 0.484 362 E N 3.238 123.541 120.200 0.171 0.000 2.207 362 E HA 0.341 4.690 4.350 -0.002 0.000 0.270 362 E C 0.814 177.571 176.600 0.261 0.000 0.927 362 E CA -0.032 56.498 56.400 0.217 0.000 0.799 362 E CB 1.160 31.014 29.700 0.256 0.000 1.172 362 E HN 0.591 nan 8.360 nan 0.000 0.404 363 K N 2.251 122.817 120.400 0.277 0.000 2.107 363 K HA -0.276 4.043 4.320 -0.002 0.000 0.211 363 K C 1.617 178.245 176.600 0.046 0.000 1.049 363 K CA 2.302 58.692 56.287 0.173 0.000 0.927 363 K CB -0.837 31.735 32.500 0.119 0.000 0.714 363 K HN 0.493 nan 8.250 nan 0.000 0.452 364 E N 0.306 120.488 120.200 -0.031 0.000 2.204 364 E HA -0.101 4.248 4.350 -0.002 0.000 0.195 364 E C 2.020 178.493 176.600 -0.212 0.000 0.990 364 E CA 1.400 57.660 56.400 -0.234 0.000 0.821 364 E CB 0.037 29.377 29.700 -0.600 0.000 0.750 364 E HN 0.826 nan 8.360 nan 0.000 0.477 365 E N -0.470 119.702 120.200 -0.047 0.000 2.112 365 E HA -0.099 4.250 4.350 -0.002 0.000 0.190 365 E C 1.675 178.273 176.600 -0.002 0.000 0.979 365 E CA 0.474 56.881 56.400 0.011 0.000 0.814 365 E CB -0.185 29.570 29.700 0.092 0.000 0.762 365 E HN 0.230 nan 8.360 nan 0.000 0.460 366 F N 2.048 121.926 119.950 -0.122 0.000 2.026 366 F HA -0.261 4.265 4.527 -0.002 0.000 0.296 366 F C 2.096 177.785 175.800 -0.185 0.000 1.133 366 F CA 1.343 59.218 58.000 -0.208 0.000 1.188 366 F CB -0.719 37.989 39.000 -0.486 0.000 0.968 366 F HN -0.229 nan 8.300 nan 0.000 0.476 367 V N 0.489 120.057 119.914 -0.576 0.000 2.380 367 V HA -0.379 3.741 4.120 -0.002 0.000 0.251 367 V C 2.316 178.238 176.094 -0.286 0.000 1.063 367 V CA 2.492 64.465 62.300 -0.546 0.000 1.055 367 V CB -1.487 30.210 31.823 -0.211 0.000 0.657 367 V HN 0.547 nan 8.190 nan 0.000 0.455 368 T N 0.031 114.471 114.554 -0.190 0.000 2.732 368 T HA -0.037 4.312 4.350 -0.002 0.000 0.261 368 T C 1.928 176.576 174.700 -0.088 0.000 1.040 368 T CA 1.277 63.317 62.100 -0.100 0.000 1.145 368 T CB -0.289 68.542 68.868 -0.062 0.000 0.866 368 T HN 0.276 nan 8.240 nan 0.000 0.427 369 L N 0.675 121.839 121.223 -0.100 0.000 2.079 369 L HA -0.141 4.198 4.340 -0.002 0.000 0.210 369 L C 2.866 179.682 176.870 -0.089 0.000 1.081 369 L CA 1.342 56.145 54.840 -0.062 0.000 0.752 369 L CB -0.464 41.575 42.059 -0.033 0.000 0.896 369 L HN 0.219 nan 8.230 nan 0.000 0.433 370 K N -0.031 120.240 120.400 -0.216 0.000 2.032 370 K HA -0.203 4.116 4.320 -0.002 0.000 0.209 370 K C 2.128 178.748 176.600 0.034 0.000 1.048 370 K CA 1.598 57.767 56.287 -0.197 0.000 0.927 370 K CB -0.114 32.054 32.500 -0.555 0.000 0.712 370 K HN 0.299 nan 8.250 nan 0.000 0.441 371 A N 1.668 124.516 122.820 0.047 0.000 1.902 371 A HA -0.150 4.169 4.320 -0.002 0.000 0.217 371 A C 2.046 179.613 177.584 -0.029 0.000 1.181 371 A CA 1.180 53.215 52.037 -0.003 0.000 0.623 371 A CB -0.449 18.507 19.000 -0.075 0.000 0.818 371 A HN 0.194 nan 8.150 nan 0.000 0.443 372 I N 0.182 120.740 120.570 -0.018 0.000 2.127 372 I HA -0.312 3.857 4.170 -0.002 0.000 0.241 372 I C 3.012 179.127 176.117 -0.003 0.000 1.075 372 I CA 1.625 62.920 61.300 -0.009 0.000 1.334 372 I CB -1.750 36.243 38.000 -0.012 0.000 1.040 372 I HN 0.376 nan 8.210 nan 0.000 0.405 373 A N 0.873 123.694 122.820 0.001 0.000 1.940 373 A HA -0.273 4.046 4.320 -0.002 0.000 0.221 373 A C 2.366 179.959 177.584 0.016 0.000 1.190 373 A CA 2.293 54.336 52.037 0.009 0.000 0.647 373 A CB -1.034 17.973 19.000 0.012 0.000 0.821 373 A HN 0.447 nan 8.150 nan 0.000 0.457 374 L N -0.766 120.470 121.223 0.021 0.000 2.044 374 L HA 0.130 4.469 4.340 -0.002 0.000 0.205 374 L C 2.475 179.357 176.870 0.020 0.000 1.075 374 L CA 2.179 57.029 54.840 0.018 0.000 0.747 374 L CB -0.633 41.406 42.059 -0.033 0.000 0.903 374 L HN 0.284 nan 8.230 nan 0.000 0.435 375 A N -1.035 121.790 122.820 0.008 0.000 2.235 375 A HA -0.039 4.280 4.320 -0.002 0.000 0.208 375 A C 1.461 179.067 177.584 0.038 0.000 1.172 375 A CA 1.064 53.126 52.037 0.041 0.000 0.786 375 A CB -0.843 18.179 19.000 0.036 0.000 0.804 375 A HN 0.602 nan 8.150 nan 0.000 0.479 376 N N -0.870 117.845 118.700 0.024 0.000 2.377 376 N HA 0.007 4.746 4.740 -0.002 0.000 0.259 376 N C 1.051 176.568 175.510 0.012 0.000 1.332 376 N CA 0.703 53.763 53.050 0.016 0.000 0.877 376 N CB 0.281 38.770 38.487 0.003 0.000 1.299 376 N HN 0.206 nan 8.380 nan 0.000 0.501 377 S N -0.836 114.877 115.700 0.021 0.000 2.522 377 S HA -0.012 4.457 4.470 -0.002 0.000 0.227 377 S C -0.095 174.510 174.600 0.008 0.000 0.986 377 S CA 0.065 58.272 58.200 0.013 0.000 0.929 377 S CB -0.140 63.076 63.200 0.027 0.000 0.769 377 S HN 0.250 nan 8.310 nan 0.000 0.529 378 D N 1.551 121.959 120.400 0.014 0.000 2.812 378 D HA -0.131 4.508 4.640 -0.002 0.000 0.237 378 D C -0.307 175.990 176.300 -0.004 0.000 1.162 378 D CA 0.859 54.862 54.000 0.005 0.000 0.740 378 D CB -1.655 39.142 40.800 -0.005 0.000 1.000 378 D HN 0.480 nan 8.370 nan 0.000 0.416 379 S N -0.339 115.367 115.700 0.010 0.000 2.580 379 S HA 0.344 4.813 4.470 -0.002 0.000 0.274 379 S C 1.734 176.307 174.600 -0.046 0.000 1.329 379 S CA -0.381 57.815 58.200 -0.006 0.000 1.036 379 S CB 0.779 64.010 63.200 0.052 0.000 0.919 379 S HN 0.338 nan 8.310 nan 0.000 0.515 380 M N 2.883 122.390 119.600 -0.156 0.000 2.541 380 M HA 0.277 4.756 4.480 -0.002 0.000 0.252 380 M C 0.252 176.473 176.300 -0.132 0.000 1.125 380 M CA 0.744 55.938 55.300 -0.177 0.000 1.091 380 M CB -0.150 32.300 32.600 -0.251 0.000 1.420 380 M HN 0.473 nan 8.290 nan 0.000 0.486 381 H N 1.608 120.697 119.070 0.032 0.000 2.660 381 H HA 0.382 4.937 4.556 -0.001 0.000 0.310 381 H C -0.067 175.277 175.328 0.026 0.000 1.080 381 H CA -0.450 55.615 56.048 0.029 0.000 1.145 381 H CB -0.259 29.524 29.762 0.035 0.000 1.432 381 H HN 0.279 nan 8.280 nan 0.000 0.542 382 I N 1.769 122.406 120.570 0.112 0.000 2.474 382 I HA -0.021 4.148 4.170 -0.002 0.000 0.287 382 I C 1.641 177.793 176.117 0.058 0.000 1.048 382 I CA 0.200 61.544 61.300 0.073 0.000 1.383 382 I CB 1.252 39.280 38.000 0.048 0.000 1.412 382 I HN 0.414 nan 8.210 nan 0.000 0.531 383 E N 3.077 123.301 120.200 0.040 0.000 2.206 383 E HA -0.031 4.318 4.350 -0.002 0.000 0.195 383 E C -0.065 176.544 176.600 0.016 0.000 0.935 383 E CA -0.005 56.411 56.400 0.026 0.000 0.875 383 E CB 0.225 29.934 29.700 0.016 0.000 0.841 383 E HN 0.500 nan 8.360 nan 0.000 0.477 384 D N 1.114 121.520 120.400 0.010 0.000 2.590 384 D HA 0.131 4.770 4.640 -0.002 0.000 0.280 384 D C 0.773 177.078 176.300 0.008 0.000 1.197 384 D CA -0.397 53.605 54.000 0.005 0.000 0.967 384 D CB 1.184 41.981 40.800 -0.006 0.000 0.987 384 D HN -0.028 nan 8.370 nan 0.000 0.508 385 V N 1.872 121.794 119.914 0.014 0.000 2.439 385 V HA -0.225 3.894 4.120 -0.002 0.000 0.253 385 V C 2.239 178.341 176.094 0.015 0.000 1.074 385 V CA 1.724 64.033 62.300 0.016 0.000 1.076 385 V CB -0.445 31.388 31.823 0.016 0.000 0.664 385 V HN 0.595 nan 8.190 nan 0.000 0.461 386 E N -0.175 120.031 120.200 0.010 0.000 2.338 386 E HA -0.150 4.199 4.350 -0.002 0.000 0.197 386 E C 2.130 178.735 176.600 0.008 0.000 1.007 386 E CA 1.006 57.411 56.400 0.009 0.000 0.849 386 E CB 0.013 29.716 29.700 0.006 0.000 0.774 386 E HN 0.638 nan 8.360 nan 0.000 0.506 387 A N 0.086 122.910 122.820 0.006 0.000 1.911 387 A HA -0.015 4.304 4.320 -0.002 0.000 0.212 387 A C 2.302 179.894 177.584 0.013 0.000 1.189 387 A CA 0.459 52.497 52.037 0.002 0.000 0.639 387 A CB -0.309 18.684 19.000 -0.012 0.000 0.839 387 A HN 0.156 nan 8.150 nan 0.000 0.449 388 V N 0.177 120.103 119.914 0.020 0.000 2.287 388 V HA -0.298 3.821 4.120 -0.002 0.000 0.248 388 V C 2.792 178.909 176.094 0.039 0.000 1.053 388 V CA 2.222 64.544 62.300 0.037 0.000 1.027 388 V CB -0.736 31.110 31.823 0.038 0.000 0.646 388 V HN 0.536 nan 8.190 nan 0.000 0.447 389 Q N 0.482 120.301 119.800 0.032 0.000 2.014 389 Q HA -0.269 4.070 4.340 -0.002 0.000 0.207 389 Q C 2.577 178.599 176.000 0.036 0.000 0.993 389 Q CA 2.964 58.787 55.803 0.034 0.000 0.850 389 Q CB -0.618 28.137 28.738 0.027 0.000 0.916 389 Q HN 0.732 nan 8.270 nan 0.000 0.417 390 K N 0.725 121.141 120.400 0.026 0.000 2.218 390 K HA -0.156 4.163 4.320 -0.002 0.000 0.205 390 K C 1.997 178.616 176.600 0.031 0.000 1.046 390 K CA 1.548 57.849 56.287 0.023 0.000 0.933 390 K CB -0.907 31.601 32.500 0.013 0.000 0.728 390 K HN 0.231 nan 8.250 nan 0.000 0.454 391 L N 0.792 122.038 121.223 0.039 0.000 2.072 391 L HA -0.048 4.291 4.340 -0.002 0.000 0.205 391 L C 2.587 179.490 176.870 0.056 0.000 1.079 391 L CA 1.826 56.697 54.840 0.053 0.000 0.752 391 L CB -0.346 41.759 42.059 0.078 0.000 0.906 391 L HN 0.548 nan 8.230 nan 0.000 0.436 392 Q N -0.538 119.297 119.800 0.058 0.000 2.002 392 Q HA -0.242 4.097 4.340 -0.002 0.000 0.204 392 Q C 1.967 178.023 176.000 0.094 0.000 0.988 392 Q CA 1.984 57.828 55.803 0.067 0.000 0.843 392 Q CB -0.314 28.462 28.738 0.063 0.000 0.908 392 Q HN 0.537 nan 8.270 nan 0.000 0.420 393 D N -0.103 120.346 120.400 0.082 0.000 2.126 393 D HA -0.175 4.464 4.640 -0.002 0.000 0.190 393 D C 1.986 178.314 176.300 0.047 0.000 1.001 393 D CA 1.304 55.345 54.000 0.068 0.000 0.841 393 D CB -0.130 40.688 40.800 0.029 0.000 0.949 393 D HN 0.050 nan 8.370 nan 0.000 0.446 394 V N 1.190 121.126 119.914 0.036 0.000 2.282 394 V HA -0.250 3.869 4.120 -0.002 0.000 0.249 394 V C 2.674 178.790 176.094 0.037 0.000 1.057 394 V CA 1.318 63.633 62.300 0.025 0.000 1.032 394 V CB -0.409 31.429 31.823 0.025 0.000 0.645 394 V HN 0.215 nan 8.190 nan 0.000 0.447 395 L N -1.049 120.207 121.223 0.056 0.000 2.109 395 L HA -0.159 4.181 4.340 -0.002 0.000 0.207 395 L C 2.500 179.439 176.870 0.116 0.000 1.086 395 L CA 1.856 56.731 54.840 0.059 0.000 0.760 395 L CB -0.787 41.294 42.059 0.036 0.000 0.910 395 L HN 0.499 nan 8.230 nan 0.000 0.437 396 H N 0.213 119.291 119.070 0.012 0.000 2.319 396 H HA -0.260 4.295 4.556 -0.002 0.000 0.299 396 H C 2.267 177.609 175.328 0.024 0.000 1.092 396 H CA 1.851 57.910 56.048 0.019 0.000 1.302 396 H CB 0.254 30.027 29.762 0.018 0.000 1.373 396 H HN 0.343 nan 8.280 nan 0.000 0.497 397 E N 0.322 120.526 120.200 0.007 0.000 2.130 397 E HA -0.215 4.134 4.350 -0.002 0.000 0.196 397 E C 2.265 178.879 176.600 0.023 0.000 0.998 397 E CA 1.030 57.389 56.400 -0.069 0.000 0.806 397 E CB -0.199 29.461 29.700 -0.066 0.000 0.738 397 E HN 0.604 nan 8.360 nan 0.000 0.459 398 A N 0.694 123.546 122.820 0.053 0.000 1.969 398 A HA -0.129 4.190 4.320 -0.002 0.000 0.218 398 A C 2.068 179.724 177.584 0.120 0.000 1.169 398 A CA 1.137 53.213 52.037 0.065 0.000 0.635 398 A CB -0.479 18.543 19.000 0.037 0.000 0.810 398 A HN 0.384 nan 8.150 nan 0.000 0.445 399 L N 0.435 121.743 121.223 0.142 0.000 2.007 399 L HA -0.203 4.136 4.340 -0.002 0.000 0.205 399 L C 2.829 179.808 176.870 0.182 0.000 1.073 399 L CA 2.606 57.552 54.840 0.176 0.000 0.744 399 L CB -0.867 41.289 42.059 0.162 0.000 0.898 399 L HN 0.654 nan 8.230 nan 0.000 0.435 400 Q N -1.311 118.592 119.800 0.173 0.000 2.077 400 Q HA -0.270 4.069 4.340 -0.002 0.000 0.206 400 Q C 1.759 177.807 176.000 0.081 0.000 0.989 400 Q CA 2.104 57.978 55.803 0.119 0.000 0.853 400 Q CB -0.989 27.796 28.738 0.078 0.000 0.907 400 Q HN 0.576 nan 8.270 nan 0.000 0.418 401 D N -0.032 120.413 120.400 0.076 0.000 2.097 401 D HA -0.168 4.471 4.640 -0.002 0.000 0.195 401 D C 1.845 178.198 176.300 0.089 0.000 0.989 401 D CA 1.412 55.451 54.000 0.064 0.000 0.827 401 D CB -0.151 40.681 40.800 0.053 0.000 0.966 401 D HN 0.341 nan 8.370 nan 0.000 0.456 402 Y N 2.017 122.342 120.300 0.042 0.000 2.242 402 Y HA -0.131 4.418 4.550 -0.001 0.000 0.291 402 Y C 2.115 178.072 175.900 0.095 0.000 1.137 402 Y CA 1.234 59.369 58.100 0.058 0.000 1.181 402 Y CB 0.023 38.516 38.460 0.057 0.000 0.989 402 Y HN -0.192 nan 8.280 nan 0.000 0.527 403 E N 0.443 120.631 120.200 -0.020 0.000 2.204 403 E HA -0.135 4.214 4.350 -0.002 0.000 0.194 403 E C 2.352 178.912 176.600 -0.066 0.000 0.989 403 E CA 0.940 57.294 56.400 -0.078 0.000 0.824 403 E CB -0.496 29.222 29.700 0.030 0.000 0.756 403 E HN 0.599 nan 8.360 nan 0.000 0.477 404 A N 0.636 123.431 122.820 -0.042 0.000 1.933 404 A HA -0.053 4.266 4.320 -0.002 0.000 0.218 404 A C 2.366 179.916 177.584 -0.057 0.000 1.175 404 A CA 1.839 53.859 52.037 -0.027 0.000 0.628 404 A CB -0.635 18.361 19.000 -0.007 0.000 0.814 404 A HN 0.324 nan 8.150 nan 0.000 0.444 405 G N -2.035 106.702 108.800 -0.104 0.000 2.595 405 G HA2 0.083 4.042 3.960 -0.002 0.000 0.213 405 G HA3 0.083 4.042 3.960 -0.002 0.000 0.213 405 G C 1.485 176.285 174.900 -0.165 0.000 1.141 405 G CA 0.892 45.929 45.100 -0.106 0.000 0.806 405 G HN 0.481 nan 8.290 nan 0.000 0.530 406 Q N 0.147 119.773 119.800 -0.289 0.000 2.408 406 Q HA 0.117 4.456 4.340 -0.002 0.000 0.205 406 Q C 0.123 175.848 176.000 -0.458 0.000 0.919 406 Q CA 0.416 55.998 55.803 -0.368 0.000 0.932 406 Q CB 0.169 28.551 28.738 -0.594 0.000 1.058 406 Q HN 0.552 nan 8.270 nan 0.000 0.517 407 H N -0.554 118.414 119.070 -0.170 0.000 2.600 407 H HA 0.209 4.764 4.556 -0.002 0.000 0.224 407 H C -0.103 175.190 175.328 -0.059 0.000 1.413 407 H CA -0.050 55.944 56.048 -0.089 0.000 1.401 407 H CB 0.310 30.031 29.762 -0.068 0.000 1.772 407 H HN 0.205 nan 8.280 nan 0.000 0.528 408 M N 0.253 119.861 119.600 0.014 0.000 2.619 408 M HA -0.068 4.411 4.480 -0.002 0.000 0.251 408 M C 1.232 177.545 176.300 0.022 0.000 1.106 408 M CA 1.143 56.450 55.300 0.012 0.000 1.086 408 M CB 0.095 32.688 32.600 -0.011 0.000 1.465 408 M HN 0.330 nan 8.290 nan 0.000 0.506 409 E N 0.074 120.294 120.200 0.033 0.000 2.268 409 E HA -0.103 4.246 4.350 -0.002 0.000 0.195 409 E C 0.334 176.960 176.600 0.043 0.000 0.995 409 E CA 0.783 57.203 56.400 0.034 0.000 0.836 409 E CB -0.017 29.707 29.700 0.041 0.000 0.763 409 E HN 0.169 nan 8.360 nan 0.000 0.491 410 D N -0.209 120.227 120.400 0.060 0.000 2.378 410 D HA 0.097 4.737 4.640 -0.002 0.000 0.265 410 D C -2.009 174.312 176.300 0.035 0.000 1.229 410 D CA -2.208 51.819 54.000 0.044 0.000 0.914 410 D CB 1.104 41.930 40.800 0.043 0.000 1.140 410 D HN -0.128 nan 8.370 nan 0.000 0.516 411 P HA -0.030 nan 4.420 nan 0.000 0.236 411 P C 0.519 177.833 177.300 0.023 0.000 1.172 411 P CA 0.301 63.414 63.100 0.022 0.000 0.759 411 P CB 0.410 32.121 31.700 0.017 0.000 0.843 412 R N -1.002 119.511 120.500 0.022 0.000 2.616 412 R HA 0.241 4.580 4.340 -0.002 0.000 0.427 412 R C 2.014 178.324 176.300 0.017 0.000 1.030 412 R CA -0.302 55.811 56.100 0.021 0.000 1.133 412 R CB 0.171 30.481 30.300 0.017 0.000 1.444 412 R HN -0.019 nan 8.270 nan 0.000 0.578 413 R N 0.975 121.481 120.500 0.010 0.000 2.057 413 R HA -0.024 4.315 4.340 -0.002 0.000 0.229 413 R C 1.898 178.201 176.300 0.004 0.000 1.136 413 R CA 1.710 57.803 56.100 -0.012 0.000 0.952 413 R CB -0.101 30.159 30.300 -0.066 0.000 0.848 413 R HN 0.211 nan 8.270 nan 0.000 0.430 414 A N 0.567 123.400 122.820 0.023 0.000 1.863 414 A HA -0.210 4.109 4.320 -0.002 0.000 0.218 414 A C 2.398 180.005 177.584 0.038 0.000 1.233 414 A CA 2.215 54.283 52.037 0.051 0.000 0.655 414 A CB -1.865 17.188 19.000 0.089 0.000 0.839 414 A HN 0.609 nan 8.150 nan 0.000 0.454 415 G N -0.902 107.920 108.800 0.037 0.000 2.507 415 G HA2 -0.311 3.648 3.960 -0.002 0.000 0.221 415 G HA3 -0.311 3.648 3.960 -0.002 0.000 0.221 415 G C 1.648 176.554 174.900 0.011 0.000 1.119 415 G CA 1.425 46.536 45.100 0.017 0.000 0.751 415 G HN 0.632 nan 8.290 nan 0.000 0.574 416 K N -0.716 119.694 120.400 0.017 0.000 2.025 416 K HA 0.009 4.328 4.320 -0.002 0.000 0.207 416 K C 2.744 179.364 176.600 0.032 0.000 1.049 416 K CA 1.119 57.416 56.287 0.016 0.000 0.933 416 K CB -0.215 32.294 32.500 0.015 0.000 0.714 416 K HN 0.163 nan 8.250 nan 0.000 0.438 417 M N 0.996 120.629 119.600 0.054 0.000 2.082 417 M HA -0.224 4.255 4.480 -0.002 0.000 0.258 417 M C 2.284 178.635 176.300 0.083 0.000 1.071 417 M CA 1.689 57.053 55.300 0.105 0.000 1.103 417 M CB -1.136 31.519 32.600 0.091 0.000 1.307 417 M HN 0.193 nan 8.290 nan 0.000 0.409 418 L N -0.663 120.579 121.223 0.030 0.000 2.089 418 L HA -0.261 4.078 4.340 -0.002 0.000 0.213 418 L C 2.448 179.319 176.870 0.001 0.000 1.079 418 L CA 1.333 56.171 54.840 -0.004 0.000 0.758 418 L CB -0.562 41.461 42.059 -0.061 0.000 0.891 418 L HN 0.367 nan 8.230 nan 0.000 0.433 419 M N -0.842 118.758 119.600 0.000 0.000 2.632 419 M HA -0.096 4.383 4.480 -0.002 0.000 0.256 419 M C 1.892 178.179 176.300 -0.021 0.000 1.080 419 M CA 1.432 56.724 55.300 -0.012 0.000 1.084 419 M CB -0.327 32.263 32.600 -0.017 0.000 1.439 419 M HN 0.366 nan 8.290 nan 0.000 0.509 420 T N -2.496 112.055 114.554 -0.004 0.000 3.081 420 T HA 0.135 4.484 4.350 -0.002 0.000 0.255 420 T C 1.600 176.305 174.700 0.010 0.000 1.113 420 T CA 0.144 62.213 62.100 -0.052 0.000 1.082 420 T CB -0.229 68.570 68.868 -0.115 0.000 0.939 420 T HN 0.335 nan 8.240 nan 0.000 0.506 421 L N 0.871 122.117 121.223 0.040 0.000 2.131 421 L HA 0.033 4.372 4.340 -0.002 0.000 0.210 421 L C -0.458 176.418 176.870 0.010 0.000 1.092 421 L CA 1.248 56.112 54.840 0.040 0.000 0.759 421 L CB -1.396 40.676 42.059 0.022 0.000 0.903 421 L HN 0.243 nan 8.230 nan 0.000 0.435 422 P HA -0.196 nan 4.420 nan 0.000 0.215 422 P C 1.744 179.033 177.300 -0.019 0.000 1.157 422 P CA 0.990 64.081 63.100 -0.016 0.000 0.863 422 P CB 0.026 31.713 31.700 -0.021 0.000 0.787 423 L N -0.569 120.636 121.223 -0.030 0.000 2.042 423 L HA -0.157 4.182 4.340 -0.002 0.000 0.210 423 L C 2.075 178.935 176.870 -0.017 0.000 1.076 423 L CA 1.776 56.594 54.840 -0.036 0.000 0.749 423 L CB -1.742 40.275 42.059 -0.069 0.000 0.893 423 L HN -0.111 nan 8.230 nan 0.000 0.432 424 L N -0.098 121.129 121.223 0.005 0.000 1.990 424 L HA -0.236 4.103 4.340 -0.002 0.000 0.213 424 L C 2.746 179.617 176.870 0.001 0.000 1.072 424 L CA 2.178 57.037 54.840 0.031 0.000 0.755 424 L CB -0.956 41.144 42.059 0.069 0.000 0.889 424 L HN 0.351 nan 8.230 nan 0.000 0.432 425 R N -0.585 119.910 120.500 -0.009 0.000 2.096 425 R HA -0.187 4.152 4.340 -0.002 0.000 0.235 425 R C 2.403 178.685 176.300 -0.030 0.000 1.127 425 R CA 1.901 57.984 56.100 -0.027 0.000 0.968 425 R CB -0.486 29.800 30.300 -0.024 0.000 0.861 425 R HN 0.681 nan 8.270 nan 0.000 0.440 426 Q N -0.871 118.916 119.800 -0.022 0.000 1.993 426 Q HA -0.141 4.198 4.340 -0.002 0.000 0.202 426 Q C 1.517 177.506 176.000 -0.018 0.000 0.984 426 Q CA 2.453 58.244 55.803 -0.021 0.000 0.837 426 Q CB -0.125 28.600 28.738 -0.021 0.000 0.902 426 Q HN 0.406 nan 8.270 nan 0.000 0.423 427 T N 0.834 115.380 114.554 -0.014 0.000 2.607 427 T HA -0.252 4.097 4.350 -0.002 0.000 0.267 427 T C 2.050 176.743 174.700 -0.011 0.000 1.049 427 T CA 2.034 64.131 62.100 -0.005 0.000 1.162 427 T CB -0.762 68.108 68.868 0.004 0.000 0.863 427 T HN 0.584 nan 8.240 nan 0.000 0.424 428 S N 1.632 117.312 115.700 -0.033 0.000 2.368 428 S HA -0.232 4.237 4.470 -0.002 0.000 0.226 428 S C 2.150 176.702 174.600 -0.081 0.000 1.044 428 S CA 2.035 60.188 58.200 -0.078 0.000 1.062 428 S CB -1.491 61.635 63.200 -0.123 0.000 0.931 428 S HN 0.513 nan 8.310 nan 0.000 0.440 429 T N 1.921 116.438 114.554 -0.061 0.000 2.915 429 T HA 0.047 4.396 4.350 -0.002 0.000 0.269 429 T C 2.328 177.027 174.700 -0.003 0.000 1.071 429 T CA 1.819 63.895 62.100 -0.041 0.000 1.132 429 T CB -0.679 68.171 68.868 -0.031 0.000 0.878 429 T HN 0.826 nan 8.240 nan 0.000 0.479 430 K N 1.429 121.831 120.400 0.004 0.000 2.025 430 K HA 0.314 4.633 4.320 -0.002 0.000 0.207 430 K C 2.568 179.209 176.600 0.068 0.000 1.049 430 K CA 1.393 57.696 56.287 0.027 0.000 0.933 430 K CB -1.312 31.195 32.500 0.012 0.000 0.714 430 K HN 0.418 nan 8.250 nan 0.000 0.438 431 A N 0.682 123.538 122.820 0.060 0.000 1.873 431 A HA -0.078 4.241 4.320 -0.002 0.000 0.218 431 A C 2.563 180.230 177.584 0.138 0.000 1.193 431 A CA 1.965 54.066 52.037 0.106 0.000 0.629 431 A CB -0.826 18.205 19.000 0.052 0.000 0.826 431 A HN 0.344 nan 8.150 nan 0.000 0.447 432 V N -0.266 119.682 119.914 0.056 0.000 2.380 432 V HA -0.296 3.823 4.120 -0.002 0.000 0.251 432 V C 2.788 178.995 176.094 0.188 0.000 1.063 432 V CA 2.550 64.906 62.300 0.094 0.000 1.055 432 V CB -0.614 31.208 31.823 -0.002 0.000 0.657 432 V HN 0.709 nan 8.190 nan 0.000 0.455 433 Q N -0.512 119.375 119.800 0.145 0.000 2.049 433 Q HA -0.189 4.150 4.340 -0.002 0.000 0.198 433 Q C 2.177 178.300 176.000 0.205 0.000 0.971 433 Q CA 1.923 57.814 55.803 0.146 0.000 0.833 433 Q CB -0.575 28.221 28.738 0.097 0.000 0.896 433 Q HN 0.776 nan 8.270 nan 0.000 0.434 434 H N -0.591 118.540 119.070 0.101 0.000 2.390 434 H HA -0.166 4.389 4.556 -0.001 0.000 0.298 434 H C 1.539 176.940 175.328 0.121 0.000 1.106 434 H CA 1.837 57.942 56.048 0.094 0.000 1.297 434 H CB -0.603 29.219 29.762 0.100 0.000 1.375 434 H HN 0.342 nan 8.280 nan 0.000 0.509 435 F N 0.115 120.093 119.950 0.047 0.000 2.102 435 F HA -0.183 4.343 4.527 -0.002 0.000 0.298 435 F C 2.956 178.754 175.800 -0.004 0.000 1.105 435 F CA 2.404 60.391 58.000 -0.022 0.000 1.239 435 F CB -1.296 37.735 39.000 0.052 0.000 0.991 435 F HN 0.276 nan 8.300 nan 0.000 0.474 436 Y N -0.242 120.098 120.300 0.065 0.000 2.403 436 Y HA -0.196 4.353 4.550 -0.002 0.000 0.291 436 Y C 2.192 178.047 175.900 -0.075 0.000 1.143 436 Y CA 1.837 59.926 58.100 -0.018 0.000 1.257 436 Y CB -1.280 37.228 38.460 0.080 0.000 0.984 436 Y HN 0.241 nan 8.280 nan 0.000 0.550 437 N N -0.170 118.507 118.700 -0.038 0.000 2.251 437 N HA -0.047 4.692 4.740 -0.002 0.000 0.181 437 N C 1.850 177.298 175.510 -0.105 0.000 1.019 437 N CA 1.399 54.435 53.050 -0.023 0.000 0.862 437 N CB -0.343 38.195 38.487 0.086 0.000 0.992 437 N HN 0.631 nan 8.380 nan 0.000 0.429 438 I N 1.749 122.188 120.570 -0.218 0.000 2.361 438 I HA -0.241 3.928 4.170 -0.002 0.000 0.251 438 I C 2.567 178.523 176.117 -0.269 0.000 1.133 438 I CA 1.406 62.545 61.300 -0.268 0.000 1.413 438 I CB -0.381 37.387 38.000 -0.386 0.000 1.073 438 I HN 0.220 nan 8.210 nan 0.000 0.424 439 K N 0.653 120.835 120.400 -0.363 0.000 2.217 439 K HA -0.089 4.230 4.320 -0.002 0.000 0.202 439 K C 1.917 178.419 176.600 -0.163 0.000 1.051 439 K CA 1.083 57.183 56.287 -0.311 0.000 0.952 439 K CB -0.824 31.434 32.500 -0.403 0.000 0.736 439 K HN 0.229 nan 8.250 nan 0.000 0.453 440 L N 0.693 121.841 121.223 -0.126 0.000 2.068 440 L HA 0.091 4.430 4.340 -0.002 0.000 0.204 440 L C 2.500 179.335 176.870 -0.057 0.000 1.076 440 L CA 2.240 57.039 54.840 -0.069 0.000 0.753 440 L CB -0.036 41.997 42.059 -0.043 0.000 0.910 440 L HN 0.576 nan 8.230 nan 0.000 0.439 441 E N -0.719 119.445 120.200 -0.061 0.000 2.046 441 E HA 0.143 4.492 4.350 -0.002 0.000 0.190 441 E C 0.952 177.522 176.600 -0.050 0.000 0.982 441 E CA 0.741 57.115 56.400 -0.043 0.000 0.800 441 E CB -0.021 29.660 29.700 -0.031 0.000 0.756 441 E HN 0.527 nan 8.360 nan 0.000 0.449 442 G N 0.000 108.755 108.800 -0.074 0.000 5.446 442 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 442 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 442 G CA 0.000 45.058 45.100 -0.069 0.000 0.502 442 G HN 0.000 nan 8.290 nan 0.000 0.925