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 3bej_1_B DATA FIRST_RESID 244 DATA SEQUENCE ELTPDQQTLL HFIMDSYNKQ RMPQEITNKI LKEEFSAEEN FLILTEMATN DATA SEQUENCE HVQVLVEFTK KLPGFQTLDH EDQIALLKGS AVEAMFLRSA EIFNKKLPSG DATA SEQUENCE HSDLLEERIR NSGISDEYIT PMFSFYKSIG ELKMTQEEYA LLTAIVILSP DATA SEQUENCE DRQYIKDREA VEKLQEPLLD VLQKLCKIHQ PENPQHFACL LGRLTELRTF DATA SEQUENCE NHHHAEMLMS WRVNDHKFTP LLCEIWDV 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 244 E HA 0.000 nan 4.350 nan 0.000 0.291 244 E C 0.000 176.596 176.600 -0.006 0.000 1.382 244 E CA 0.000 56.396 56.400 -0.006 0.000 0.976 244 E CB 0.000 29.697 29.700 -0.005 0.000 0.812 245 L N 1.732 122.954 121.223 -0.002 0.000 2.395 245 L HA 0.354 4.701 4.340 0.012 0.000 0.269 245 L C 1.287 178.158 176.870 0.002 0.000 1.133 245 L CA -0.310 54.531 54.840 0.001 0.000 0.812 245 L CB 0.589 42.653 42.059 0.009 0.000 1.125 245 L HN 0.640 nan 8.230 nan 0.000 0.452 246 T N -1.111 113.446 114.554 0.004 0.000 2.816 246 T HA 0.245 4.602 4.350 0.012 0.000 0.282 246 T C -1.927 172.778 174.700 0.007 0.000 0.993 246 T CA -1.677 60.425 62.100 0.004 0.000 0.994 246 T CB 1.276 70.148 68.868 0.006 0.000 1.025 246 T HN 0.325 nan 8.240 nan 0.000 0.529 247 P HA -0.067 nan 4.420 nan 0.000 0.215 247 P C 1.010 178.318 177.300 0.013 0.000 1.153 247 P CA 1.025 64.126 63.100 0.003 0.000 0.853 247 P CB -0.016 31.684 31.700 -0.001 0.000 0.788 248 D N -1.025 119.388 120.400 0.022 0.000 2.144 248 D HA -0.144 4.503 4.640 0.012 0.000 0.200 248 D C 2.067 178.398 176.300 0.051 0.000 0.978 248 D CA 1.044 55.068 54.000 0.040 0.000 0.833 248 D CB -0.539 40.285 40.800 0.039 0.000 0.961 248 D HN 0.310 nan 8.370 nan 0.000 0.470 249 Q N 0.161 119.984 119.800 0.038 0.000 2.124 249 Q HA -0.139 4.209 4.340 0.012 0.000 0.202 249 Q C 2.186 178.216 176.000 0.049 0.000 0.977 249 Q CA 0.945 56.774 55.803 0.043 0.000 0.850 249 Q CB -0.082 28.672 28.738 0.027 0.000 0.901 249 Q HN 0.440 nan 8.270 nan 0.000 0.429 250 Q N -0.386 119.435 119.800 0.035 0.000 2.119 250 Q HA -0.115 4.233 4.340 0.012 0.000 0.201 250 Q C 2.062 178.089 176.000 0.043 0.000 0.972 250 Q CA 1.536 57.360 55.803 0.034 0.000 0.847 250 Q CB -0.007 28.736 28.738 0.010 0.000 0.903 250 Q HN 0.311 nan 8.270 nan 0.000 0.433 251 T N 1.538 116.112 114.554 0.034 0.000 2.708 251 T HA -0.142 4.216 4.350 0.012 0.000 0.266 251 T C 1.754 176.537 174.700 0.138 0.000 1.037 251 T CA 1.079 63.194 62.100 0.026 0.000 1.146 251 T CB -0.268 68.634 68.868 0.057 0.000 0.865 251 T HN 0.144 nan 8.240 nan 0.000 0.435 252 L N 1.080 122.408 121.223 0.176 0.000 2.017 252 L HA 0.010 4.358 4.340 0.012 0.000 0.208 252 L C 2.183 179.167 176.870 0.190 0.000 1.073 252 L CA 1.564 56.536 54.840 0.220 0.000 0.745 252 L CB -0.920 41.220 42.059 0.136 0.000 0.894 252 L HN 0.154 nan 8.230 nan 0.000 0.432 253 L N -0.651 120.648 121.223 0.127 0.000 2.042 253 L HA -0.262 4.086 4.340 0.012 0.000 0.210 253 L C 2.680 179.610 176.870 0.100 0.000 1.076 253 L CA 2.090 56.991 54.840 0.101 0.000 0.749 253 L CB -1.170 40.932 42.059 0.072 0.000 0.893 253 L HN 0.536 nan 8.230 nan 0.000 0.432 254 H N -1.418 117.646 119.070 -0.009 0.000 2.319 254 H HA -0.216 4.347 4.556 0.012 0.000 0.299 254 H C 2.164 177.458 175.328 -0.056 0.000 1.092 254 H CA 2.350 58.350 56.048 -0.080 0.000 1.302 254 H CB -0.099 29.540 29.762 -0.204 0.000 1.373 254 H HN 0.361 nan 8.280 nan 0.000 0.497 255 F N 0.475 120.505 119.950 0.133 0.000 2.134 255 F HA -0.196 4.339 4.527 0.013 0.000 0.299 255 F C 2.618 178.432 175.800 0.022 0.000 1.097 255 F CA 0.524 58.566 58.000 0.071 0.000 1.264 255 F CB -0.382 38.651 39.000 0.056 0.000 1.001 255 F HN 0.168 nan 8.300 nan 0.000 0.479 256 I N -0.587 120.116 120.570 0.222 0.000 2.179 256 I HA -0.262 3.915 4.170 0.012 0.000 0.242 256 I C 2.247 178.507 176.117 0.239 0.000 1.088 256 I CA 1.360 62.771 61.300 0.184 0.000 1.357 256 I CB -1.123 36.967 38.000 0.151 0.000 1.051 256 I HN 0.107 nan 8.210 nan 0.000 0.409 257 M N -0.441 119.228 119.600 0.115 0.000 2.319 257 M HA -0.134 4.353 4.480 0.012 0.000 0.265 257 M C 1.936 178.278 176.300 0.070 0.000 1.068 257 M CA 1.169 56.526 55.300 0.096 0.000 1.118 257 M CB -1.249 31.348 32.600 -0.004 0.000 1.395 257 M HN 0.278 nan 8.290 nan 0.000 0.435 258 D N 0.010 120.393 120.400 -0.029 0.000 2.117 258 D HA -0.080 4.568 4.640 0.012 0.000 0.198 258 D C 1.580 177.940 176.300 0.101 0.000 0.982 258 D CA 1.052 55.032 54.000 -0.034 0.000 0.828 258 D CB 0.404 41.152 40.800 -0.086 0.000 0.967 258 D HN 0.211 nan 8.370 nan 0.000 0.464 259 S N -0.846 114.969 115.700 0.192 0.000 2.481 259 S HA -0.104 4.374 4.470 0.012 0.000 0.231 259 S C 0.405 175.219 174.600 0.357 0.000 0.996 259 S CA -0.153 58.200 58.200 0.256 0.000 0.942 259 S CB -0.096 63.251 63.200 0.245 0.000 0.768 259 S HN 0.313 nan 8.310 nan 0.000 0.520 260 Y N 3.019 123.446 120.300 0.211 0.000 2.377 260 Y HA 0.210 4.767 4.550 0.012 0.000 0.330 260 Y C 0.824 176.714 175.900 -0.018 0.000 1.108 260 Y CA -0.885 57.258 58.100 0.070 0.000 1.308 260 Y CB 0.067 38.565 38.460 0.063 0.000 1.216 260 Y HN 0.050 nan 8.280 nan 0.000 0.518 261 N N 2.309 120.512 118.700 -0.828 0.000 2.693 261 N HA -0.301 4.447 4.740 0.012 0.000 0.249 261 N C 0.853 176.197 175.510 -0.277 0.000 1.119 261 N CA 1.504 54.165 53.050 -0.648 0.000 0.717 261 N CB -0.381 37.664 38.487 -0.737 0.000 1.071 261 N HN 0.850 nan 8.380 nan 0.000 0.555 262 K N -0.782 119.516 120.400 -0.170 0.000 2.057 262 K HA -0.144 4.184 4.320 0.012 0.000 0.206 262 K C 1.170 177.713 176.600 -0.094 0.000 1.050 262 K CA 0.744 56.975 56.287 -0.093 0.000 0.935 262 K CB -0.241 32.230 32.500 -0.047 0.000 0.715 262 K HN 0.476 nan 8.250 nan 0.000 0.439 263 Q N 1.908 121.644 119.800 -0.108 0.000 2.524 263 Q HA 0.055 4.402 4.340 0.012 0.000 0.246 263 Q C -0.455 175.488 176.000 -0.094 0.000 1.063 263 Q CA 0.121 55.870 55.803 -0.090 0.000 0.945 263 Q CB 0.710 29.395 28.738 -0.088 0.000 1.292 263 Q HN 0.033 nan 8.270 nan 0.000 0.518 264 R N 1.011 121.467 120.500 -0.074 0.000 2.778 264 R HA 0.385 4.733 4.340 0.012 0.000 0.277 264 R C -0.393 175.869 176.300 -0.063 0.000 0.977 264 R CA -1.269 54.789 56.100 -0.070 0.000 0.950 264 R CB 1.325 31.592 30.300 -0.055 0.000 1.165 264 R HN 0.819 nan 8.270 nan 0.000 0.474 265 M N 3.694 123.255 119.600 -0.064 0.000 2.239 265 M HA 0.211 4.698 4.480 0.012 0.000 0.348 265 M C -2.098 174.176 176.300 -0.044 0.000 1.239 265 M CA -1.276 53.990 55.300 -0.057 0.000 1.114 265 M CB 0.359 32.924 32.600 -0.059 0.000 1.641 265 M HN 0.224 nan 8.290 nan 0.000 0.453 266 P HA 0.017 nan 4.420 nan 0.000 0.268 266 P C -0.012 177.271 177.300 -0.028 0.000 1.204 266 P CA -0.114 62.966 63.100 -0.033 0.000 0.768 266 P CB 0.503 32.184 31.700 -0.032 0.000 0.842 267 Q N 2.302 122.088 119.800 -0.024 0.000 2.133 267 Q HA -0.247 4.100 4.340 0.012 0.000 0.208 267 Q C 1.657 177.647 176.000 -0.016 0.000 0.991 267 Q CA 1.965 57.757 55.803 -0.018 0.000 0.867 267 Q CB -0.378 28.350 28.738 -0.015 0.000 0.911 267 Q HN 0.550 nan 8.270 nan 0.000 0.417 268 E N -0.442 119.748 120.200 -0.017 0.000 2.085 268 E HA -0.146 4.211 4.350 0.012 0.000 0.194 268 E C 2.084 178.673 176.600 -0.017 0.000 0.994 268 E CA 1.115 57.505 56.400 -0.016 0.000 0.801 268 E CB -0.120 29.569 29.700 -0.018 0.000 0.743 268 E HN 0.350 nan 8.360 nan 0.000 0.453 269 I N 0.435 120.990 120.570 -0.024 0.000 2.179 269 I HA -0.290 3.887 4.170 0.012 0.000 0.242 269 I C 2.317 178.422 176.117 -0.019 0.000 1.088 269 I CA 1.261 62.544 61.300 -0.028 0.000 1.357 269 I CB -0.424 37.553 38.000 -0.038 0.000 1.051 269 I HN 0.170 nan 8.210 nan 0.000 0.409 270 T N 0.926 115.469 114.554 -0.017 0.000 2.665 270 T HA -0.187 4.170 4.350 0.012 0.000 0.268 270 T C 1.694 176.395 174.700 0.003 0.000 1.035 270 T CA 1.701 63.797 62.100 -0.007 0.000 1.151 270 T CB -0.404 68.459 68.868 -0.009 0.000 0.862 270 T HN 0.303 nan 8.240 nan 0.000 0.438 271 N N 1.122 119.823 118.700 0.000 0.000 2.104 271 N HA -0.061 4.687 4.740 0.012 0.000 0.190 271 N C 1.856 177.373 175.510 0.011 0.000 1.024 271 N CA 1.023 54.077 53.050 0.006 0.000 0.853 271 N CB -0.205 38.284 38.487 0.002 0.000 1.008 271 N HN 0.483 nan 8.380 nan 0.000 0.424 272 K N 0.750 121.153 120.400 0.005 0.000 2.026 272 K HA -0.014 4.313 4.320 0.012 0.000 0.208 272 K C 2.178 178.790 176.600 0.020 0.000 1.048 272 K CA 0.754 57.045 56.287 0.007 0.000 0.929 272 K CB -0.249 32.246 32.500 -0.008 0.000 0.713 272 K HN 0.189 nan 8.250 nan 0.000 0.439 273 I N 1.108 121.689 120.570 0.018 0.000 2.151 273 I HA -0.312 3.865 4.170 0.012 0.000 0.243 273 I C 2.045 178.198 176.117 0.061 0.000 1.080 273 I CA 1.173 62.495 61.300 0.038 0.000 1.339 273 I CB -0.290 37.727 38.000 0.028 0.000 1.039 273 I HN 0.058 nan 8.210 nan 0.000 0.409 274 L N 0.611 121.862 121.223 0.046 0.000 2.072 274 L HA -0.161 4.187 4.340 0.012 0.000 0.205 274 L C 2.147 179.050 176.870 0.054 0.000 1.079 274 L CA 1.814 56.684 54.840 0.050 0.000 0.752 274 L CB -0.772 41.309 42.059 0.035 0.000 0.906 274 L HN 0.329 nan 8.230 nan 0.000 0.436 275 K N -1.301 119.126 120.400 0.046 0.000 2.374 275 K HA 0.194 4.521 4.320 0.012 0.000 0.202 275 K C 0.584 177.215 176.600 0.052 0.000 1.040 275 K CA -0.264 56.051 56.287 0.046 0.000 1.085 275 K CB 0.516 33.035 32.500 0.031 0.000 0.873 275 K HN -0.039 nan 8.250 nan 0.000 0.539 276 E N 2.335 122.567 120.200 0.053 0.000 2.392 276 E HA 0.013 4.370 4.350 0.012 0.000 0.256 276 E C -0.286 176.360 176.600 0.078 0.000 1.145 276 E CA -0.182 56.247 56.400 0.048 0.000 0.929 276 E CB 0.582 30.298 29.700 0.026 0.000 0.998 276 E HN -0.009 nan 8.360 nan 0.000 0.442 277 E N 1.175 121.413 120.200 0.064 0.000 2.437 277 E HA -0.060 4.298 4.350 0.012 0.000 0.263 277 E C -0.631 176.037 176.600 0.114 0.000 1.030 277 E CA 0.338 56.792 56.400 0.090 0.000 0.934 277 E CB 0.182 29.916 29.700 0.058 0.000 0.943 277 E HN 0.424 nan 8.360 nan 0.000 0.444 278 F N 2.991 122.962 119.950 0.035 0.000 2.467 278 F HA 0.106 4.641 4.527 0.013 0.000 0.349 278 F C -0.097 175.734 175.800 0.052 0.000 1.182 278 F CA -0.256 57.771 58.000 0.044 0.000 1.279 278 F CB -0.012 39.012 39.000 0.039 0.000 1.626 278 F HN 0.166 nan 8.300 nan 0.000 0.596 279 S N 1.919 117.521 115.700 -0.164 0.000 2.599 279 S HA 0.728 5.206 4.470 0.012 0.000 0.294 279 S C 0.757 175.262 174.600 -0.159 0.000 1.094 279 S CA -0.425 57.727 58.200 -0.080 0.000 0.931 279 S CB 1.602 64.803 63.200 0.002 0.000 1.093 279 S HN 0.479 nan 8.310 nan 0.000 0.488 280 A N 0.790 123.584 122.820 -0.044 0.000 1.940 280 A HA -0.129 4.198 4.320 0.012 0.000 0.219 280 A C 2.002 179.648 177.584 0.104 0.000 1.176 280 A CA 1.925 53.982 52.037 0.034 0.000 0.631 280 A CB -1.083 17.989 19.000 0.120 0.000 0.814 280 A HN 1.018 nan 8.150 nan 0.000 0.446 281 E N -0.306 119.943 120.200 0.082 0.000 2.031 281 E HA -0.213 4.144 4.350 0.012 0.000 0.193 281 E C 1.810 178.462 176.600 0.086 0.000 0.994 281 E CA 1.335 57.792 56.400 0.096 0.000 0.800 281 E CB -0.167 29.548 29.700 0.023 0.000 0.752 281 E HN 0.592 nan 8.360 nan 0.000 0.447 282 E N 0.422 120.630 120.200 0.014 0.000 2.107 282 E HA -0.126 4.232 4.350 0.012 0.000 0.191 282 E C 1.929 178.504 176.600 -0.042 0.000 0.982 282 E CA 0.621 57.013 56.400 -0.012 0.000 0.809 282 E CB -0.234 29.448 29.700 -0.029 0.000 0.756 282 E HN 0.334 nan 8.360 nan 0.000 0.459 283 N N 0.832 119.477 118.700 -0.091 0.000 2.166 283 N HA -0.147 4.601 4.740 0.012 0.000 0.186 283 N C 1.693 177.173 175.510 -0.050 0.000 1.019 283 N CA 0.683 53.665 53.050 -0.113 0.000 0.856 283 N CB -0.545 37.808 38.487 -0.224 0.000 0.993 283 N HN 0.156 nan 8.380 nan 0.000 0.426 284 F N 1.367 121.239 119.950 -0.130 0.000 2.134 284 F HA -0.036 4.499 4.527 0.012 0.000 0.299 284 F C 2.151 177.807 175.800 -0.240 0.000 1.097 284 F CA 0.709 58.569 58.000 -0.234 0.000 1.264 284 F CB -0.379 38.415 39.000 -0.343 0.000 1.001 284 F HN -0.085 nan 8.300 nan 0.000 0.479 285 L N 0.278 121.431 121.223 -0.117 0.000 2.042 285 L HA -0.238 4.110 4.340 0.012 0.000 0.210 285 L C 2.377 179.100 176.870 -0.245 0.000 1.076 285 L CA 1.605 56.334 54.840 -0.185 0.000 0.749 285 L CB -0.532 41.507 42.059 -0.032 0.000 0.893 285 L HN 0.207 nan 8.230 nan 0.000 0.432 286 I N -0.999 119.468 120.570 -0.173 0.000 2.179 286 I HA -0.344 3.833 4.170 0.012 0.000 0.242 286 I C 2.299 178.309 176.117 -0.178 0.000 1.088 286 I CA 1.415 62.634 61.300 -0.135 0.000 1.357 286 I CB -0.367 37.585 38.000 -0.080 0.000 1.051 286 I HN 0.247 nan 8.210 nan 0.000 0.409 287 L N 0.006 121.090 121.223 -0.232 0.000 2.083 287 L HA -0.195 4.153 4.340 0.012 0.000 0.209 287 L C 2.610 179.303 176.870 -0.296 0.000 1.083 287 L CA 1.408 56.115 54.840 -0.222 0.000 0.752 287 L CB -0.961 40.979 42.059 -0.198 0.000 0.899 287 L HN 0.257 nan 8.230 nan 0.000 0.433 288 T N -0.964 113.280 114.554 -0.517 0.000 2.746 288 T HA -0.207 4.151 4.350 0.012 0.000 0.267 288 T C 1.818 176.394 174.700 -0.206 0.000 1.039 288 T CA 1.266 63.089 62.100 -0.460 0.000 1.142 288 T CB -0.090 68.332 68.868 -0.743 0.000 0.866 288 T HN 0.343 nan 8.240 nan 0.000 0.444 289 E N 0.367 120.455 120.200 -0.187 0.000 2.072 289 E HA -0.063 4.294 4.350 0.012 0.000 0.191 289 E C 2.223 178.774 176.600 -0.081 0.000 0.985 289 E CA 0.920 57.256 56.400 -0.107 0.000 0.801 289 E CB -0.119 29.524 29.700 -0.095 0.000 0.750 289 E HN 0.491 nan 8.360 nan 0.000 0.452 290 M N -0.134 119.410 119.600 -0.093 0.000 2.132 290 M HA -0.141 4.346 4.480 0.012 0.000 0.263 290 M C 2.409 178.687 176.300 -0.037 0.000 1.065 290 M CA 1.371 56.628 55.300 -0.072 0.000 1.122 290 M CB -0.111 32.431 32.600 -0.095 0.000 1.365 290 M HN 0.111 nan 8.290 nan 0.000 0.411 291 A N -0.072 122.728 122.820 -0.033 0.000 1.898 291 A HA -0.132 4.195 4.320 0.012 0.000 0.216 291 A C 2.179 179.781 177.584 0.029 0.000 1.181 291 A CA 2.137 54.196 52.037 0.037 0.000 0.620 291 A CB -1.129 17.940 19.000 0.115 0.000 0.819 291 A HN 0.439 nan 8.150 nan 0.000 0.442 292 T N 0.316 114.863 114.554 -0.012 0.000 2.684 292 T HA -0.185 4.172 4.350 0.012 0.000 0.267 292 T C 1.956 176.631 174.700 -0.041 0.000 1.036 292 T CA 1.427 63.504 62.100 -0.040 0.000 1.148 292 T CB -0.500 68.345 68.868 -0.039 0.000 0.863 292 T HN 0.692 nan 8.240 nan 0.000 0.436 293 N N 0.150 118.834 118.700 -0.027 0.000 2.166 293 N HA -0.200 4.547 4.740 0.012 0.000 0.186 293 N C 1.955 177.454 175.510 -0.018 0.000 1.019 293 N CA 1.208 54.241 53.050 -0.028 0.000 0.856 293 N CB -0.159 38.314 38.487 -0.023 0.000 0.993 293 N HN 0.412 nan 8.380 nan 0.000 0.426 294 H N 0.356 119.375 119.070 -0.085 0.000 2.421 294 H HA 0.009 4.573 4.556 0.012 0.000 0.298 294 H C 2.018 177.299 175.328 -0.077 0.000 1.087 294 H CA 1.243 57.237 56.048 -0.089 0.000 1.330 294 H CB -0.075 29.628 29.762 -0.097 0.000 1.388 294 H HN 0.010 nan 8.280 nan 0.000 0.526 295 V N 0.193 120.041 119.914 -0.111 0.000 2.343 295 V HA -0.281 3.846 4.120 0.012 0.000 0.247 295 V C 2.447 178.443 176.094 -0.164 0.000 1.051 295 V CA 2.188 64.396 62.300 -0.153 0.000 1.036 295 V CB -0.567 31.169 31.823 -0.145 0.000 0.654 295 V HN 0.471 nan 8.190 nan 0.000 0.451 296 Q N -0.271 119.449 119.800 -0.134 0.000 2.084 296 Q HA -0.174 4.173 4.340 0.012 0.000 0.202 296 Q C 2.220 178.141 176.000 -0.132 0.000 0.978 296 Q CA 2.090 57.828 55.803 -0.109 0.000 0.844 296 Q CB -0.157 28.532 28.738 -0.081 0.000 0.898 296 Q HN 0.488 nan 8.270 nan 0.000 0.426 297 V N 0.762 120.562 119.914 -0.190 0.000 2.343 297 V HA -0.283 3.845 4.120 0.012 0.000 0.247 297 V C 2.245 178.207 176.094 -0.220 0.000 1.051 297 V CA 1.612 63.783 62.300 -0.215 0.000 1.036 297 V CB -0.479 31.169 31.823 -0.291 0.000 0.654 297 V HN 0.428 nan 8.190 nan 0.000 0.451 298 L N -0.697 120.332 121.223 -0.324 0.000 2.093 298 L HA -0.132 4.216 4.340 0.012 0.000 0.208 298 L C 2.441 179.264 176.870 -0.079 0.000 1.085 298 L CA 1.025 55.755 54.840 -0.185 0.000 0.755 298 L CB -0.513 41.418 42.059 -0.212 0.000 0.904 298 L HN 0.212 nan 8.230 nan 0.000 0.435 299 V N -0.222 119.629 119.914 -0.105 0.000 2.307 299 V HA -0.290 3.838 4.120 0.012 0.000 0.245 299 V C 2.392 178.435 176.094 -0.085 0.000 1.045 299 V CA 1.867 64.110 62.300 -0.095 0.000 1.024 299 V CB -0.390 31.394 31.823 -0.066 0.000 0.651 299 V HN 0.458 nan 8.190 nan 0.000 0.449 300 E N -0.695 119.475 120.200 -0.051 0.000 2.153 300 E HA -0.242 4.116 4.350 0.012 0.000 0.194 300 E C 1.999 178.604 176.600 0.009 0.000 0.988 300 E CA 1.354 57.739 56.400 -0.024 0.000 0.811 300 E CB -0.117 29.573 29.700 -0.016 0.000 0.746 300 E HN 0.594 nan 8.360 nan 0.000 0.466 301 F N 0.765 120.640 119.950 -0.126 0.000 2.128 301 F HA -0.113 4.421 4.527 0.012 0.000 0.295 301 F C 2.193 177.901 175.800 -0.154 0.000 1.100 301 F CA 1.677 59.620 58.000 -0.096 0.000 1.260 301 F CB -0.601 38.359 39.000 -0.067 0.000 1.009 301 F HN -0.082 nan 8.300 nan 0.000 0.476 302 T N 0.622 114.993 114.554 -0.305 0.000 2.708 302 T HA -0.191 4.166 4.350 0.012 0.000 0.266 302 T C 1.846 176.091 174.700 -0.759 0.000 1.037 302 T CA 1.808 63.496 62.100 -0.688 0.000 1.146 302 T CB -0.318 68.077 68.868 -0.789 0.000 0.865 302 T HN 0.181 nan 8.240 nan 0.000 0.435 303 K N 1.054 121.192 120.400 -0.436 0.000 2.218 303 K HA -0.092 4.236 4.320 0.012 0.000 0.205 303 K C 2.111 178.650 176.600 -0.102 0.000 1.046 303 K CA 1.152 57.371 56.287 -0.113 0.000 0.933 303 K CB -0.062 32.434 32.500 -0.007 0.000 0.728 303 K HN 0.275 nan 8.250 nan 0.000 0.454 304 K N 0.399 120.677 120.400 -0.204 0.000 2.400 304 K HA 0.106 4.433 4.320 0.012 0.000 0.194 304 K C -0.004 176.447 176.600 -0.248 0.000 1.033 304 K CA -0.019 56.160 56.287 -0.181 0.000 1.021 304 K CB 0.189 32.621 32.500 -0.112 0.000 0.808 304 K HN 0.042 nan 8.250 nan 0.000 0.505 305 L N 3.123 124.147 121.223 -0.333 0.000 2.513 305 L HA 0.073 4.421 4.340 0.012 0.000 0.272 305 L C -2.187 174.600 176.870 -0.138 0.000 1.187 305 L CA -1.876 52.802 54.840 -0.270 0.000 0.895 305 L CB -0.054 41.830 42.059 -0.290 0.000 1.147 305 L HN -0.204 nan 8.230 nan 0.000 0.483 306 P HA -0.036 nan 4.420 nan 0.000 0.260 306 P C 0.798 178.069 177.300 -0.050 0.000 1.172 306 P CA 1.015 64.024 63.100 -0.152 0.000 0.760 306 P CB 0.627 32.265 31.700 -0.105 0.000 0.773 307 G N 2.743 111.516 108.800 -0.044 0.000 2.217 307 G HA2 -0.376 3.591 3.960 0.012 0.000 0.246 307 G HA3 -0.376 3.591 3.960 0.012 0.000 0.246 307 G C 0.836 175.752 174.900 0.026 0.000 0.990 307 G CA 0.165 45.259 45.100 -0.010 0.000 0.627 307 G HN 0.491 nan 8.290 nan 0.000 0.522 308 F N 1.378 121.279 119.950 -0.081 0.000 2.102 308 F HA 0.027 4.562 4.527 0.012 0.000 0.298 308 F C 2.564 178.340 175.800 -0.040 0.000 1.105 308 F CA 2.644 60.607 58.000 -0.061 0.000 1.239 308 F CB -0.114 38.838 39.000 -0.080 0.000 0.991 308 F HN 0.282 nan 8.300 nan 0.000 0.474 309 Q N -0.656 119.144 119.800 0.000 0.000 2.515 309 Q HA -0.063 4.284 4.340 0.012 0.000 0.212 309 Q C 1.589 177.518 176.000 -0.119 0.000 0.970 309 Q CA 1.288 57.046 55.803 -0.075 0.000 0.941 309 Q CB -0.142 28.614 28.738 0.031 0.000 0.998 309 Q HN 0.316 nan 8.270 nan 0.000 0.518 310 T N -0.191 114.285 114.554 -0.130 0.000 3.067 310 T HA 0.074 4.431 4.350 0.012 0.000 0.257 310 T C 0.425 175.030 174.700 -0.159 0.000 1.105 310 T CA 0.038 62.069 62.100 -0.116 0.000 1.104 310 T CB 0.253 69.073 68.868 -0.079 0.000 0.925 310 T HN 0.060 nan 8.240 nan 0.000 0.498 311 L N 2.097 123.176 121.223 -0.240 0.000 2.436 311 L HA 0.311 4.659 4.340 0.012 0.000 0.265 311 L C 0.475 177.202 176.870 -0.238 0.000 1.168 311 L CA -0.171 54.518 54.840 -0.251 0.000 0.815 311 L CB -0.034 41.801 42.059 -0.374 0.000 1.109 311 L HN 0.148 nan 8.230 nan 0.000 0.462 312 D N 0.224 120.512 120.400 -0.188 0.000 2.419 312 D HA -0.039 4.609 4.640 0.012 0.000 0.236 312 D C 1.356 177.578 176.300 -0.130 0.000 1.165 312 D CA 0.141 54.027 54.000 -0.190 0.000 0.882 312 D CB 0.526 41.254 40.800 -0.121 0.000 1.201 312 D HN 0.337 nan 8.370 nan 0.000 0.443 313 H N 1.424 120.434 119.070 -0.100 0.000 2.387 313 H HA -0.103 4.460 4.556 0.012 0.000 0.299 313 H C 1.493 176.781 175.328 -0.068 0.000 1.099 313 H CA 1.229 57.226 56.048 -0.086 0.000 1.315 313 H CB 0.075 29.802 29.762 -0.057 0.000 1.380 313 H HN 0.537 nan 8.280 nan 0.000 0.513 314 E N 0.070 120.309 120.200 0.064 0.000 2.152 314 E HA -0.089 4.269 4.350 0.012 0.000 0.192 314 E C 1.678 178.292 176.600 0.023 0.000 0.983 314 E CA 0.932 57.349 56.400 0.028 0.000 0.818 314 E CB 0.102 29.807 29.700 0.009 0.000 0.758 314 E HN 0.372 nan 8.360 nan 0.000 0.467 315 D N 0.508 120.905 120.400 -0.005 0.000 2.183 315 D HA -0.096 4.551 4.640 0.012 0.000 0.203 315 D C 1.791 178.088 176.300 -0.004 0.000 0.969 315 D CA 0.737 54.735 54.000 -0.003 0.000 0.842 315 D CB -0.058 40.718 40.800 -0.041 0.000 0.957 315 D HN 0.215 nan 8.370 nan 0.000 0.484 316 Q N 0.052 119.811 119.800 -0.069 0.000 2.050 316 Q HA -0.098 4.250 4.340 0.012 0.000 0.202 316 Q C 2.399 178.497 176.000 0.163 0.000 0.980 316 Q CA 0.823 56.606 55.803 -0.033 0.000 0.840 316 Q CB -0.024 28.635 28.738 -0.133 0.000 0.898 316 Q HN 0.338 nan 8.270 nan 0.000 0.424 317 I N 0.636 121.261 120.570 0.093 0.000 2.226 317 I HA -0.290 3.888 4.170 0.012 0.000 0.245 317 I C 2.440 178.616 176.117 0.099 0.000 1.100 317 I CA 0.936 62.283 61.300 0.079 0.000 1.374 317 I CB -0.371 37.647 38.000 0.030 0.000 1.057 317 I HN 0.168 nan 8.210 nan 0.000 0.413 318 A N 0.860 123.746 122.820 0.110 0.000 1.883 318 A HA -0.205 4.122 4.320 0.012 0.000 0.217 318 A C 2.282 179.955 177.584 0.149 0.000 1.186 318 A CA 1.617 53.748 52.037 0.157 0.000 0.624 318 A CB -0.915 18.184 19.000 0.166 0.000 0.822 318 A HN 0.397 nan 8.150 nan 0.000 0.444 319 L N -0.849 120.467 121.223 0.156 0.000 2.027 319 L HA -0.148 4.199 4.340 0.012 0.000 0.206 319 L C 2.550 179.507 176.870 0.146 0.000 1.074 319 L CA 0.642 55.585 54.840 0.171 0.000 0.745 319 L CB -0.504 41.711 42.059 0.260 0.000 0.898 319 L HN 0.302 nan 8.230 nan 0.000 0.433 320 L N 0.373 121.683 121.223 0.144 0.000 2.017 320 L HA -0.234 4.114 4.340 0.012 0.000 0.208 320 L C 2.612 179.513 176.870 0.052 0.000 1.073 320 L CA 1.809 56.696 54.840 0.077 0.000 0.745 320 L CB -1.026 41.065 42.059 0.054 0.000 0.894 320 L HN 0.364 nan 8.230 nan 0.000 0.432 321 K N -0.243 120.192 120.400 0.059 0.000 2.032 321 K HA -0.163 4.164 4.320 0.012 0.000 0.209 321 K C 1.931 178.599 176.600 0.114 0.000 1.048 321 K CA 1.659 57.978 56.287 0.053 0.000 0.927 321 K CB -0.280 32.273 32.500 0.089 0.000 0.712 321 K HN 0.327 nan 8.250 nan 0.000 0.441 322 G N -0.088 108.786 108.800 0.123 0.000 2.448 322 G HA2 -0.198 3.769 3.960 0.012 0.000 0.218 322 G HA3 -0.198 3.769 3.960 0.012 0.000 0.218 322 G C 1.411 176.378 174.900 0.111 0.000 1.135 322 G CA 0.945 46.113 45.100 0.114 0.000 0.784 322 G HN 0.509 nan 8.290 nan 0.000 0.543 323 S N -0.100 115.666 115.700 0.110 0.000 2.517 323 S HA 0.506 4.983 4.470 0.012 0.000 0.214 323 S C 2.396 177.074 174.600 0.129 0.000 0.991 323 S CA 0.975 59.241 58.200 0.111 0.000 0.906 323 S CB 0.295 63.557 63.200 0.104 0.000 0.789 323 S HN 0.442 nan 8.310 nan 0.000 0.513 324 A N 2.281 125.184 122.820 0.137 0.000 1.884 324 A HA -0.058 4.270 4.320 0.012 0.000 0.219 324 A C 2.312 180.026 177.584 0.217 0.000 1.197 324 A CA 2.209 54.338 52.037 0.153 0.000 0.637 324 A CB -1.411 17.651 19.000 0.104 0.000 0.827 324 A HN 0.458 nan 8.150 nan 0.000 0.450 325 V N -0.108 119.959 119.914 0.255 0.000 2.233 325 V HA -0.308 3.820 4.120 0.012 0.000 0.247 325 V C 2.468 178.704 176.094 0.237 0.000 1.050 325 V CA 2.491 64.895 62.300 0.174 0.000 1.010 325 V CB -0.985 30.846 31.823 0.014 0.000 0.637 325 V HN 0.682 nan 8.190 nan 0.000 0.444 326 E N 0.183 120.493 120.200 0.183 0.000 2.085 326 E HA -0.236 4.121 4.350 0.012 0.000 0.194 326 E C 2.303 178.999 176.600 0.160 0.000 0.994 326 E CA 1.397 57.891 56.400 0.158 0.000 0.801 326 E CB -0.406 29.357 29.700 0.105 0.000 0.743 326 E HN 0.603 nan 8.360 nan 0.000 0.453 327 A N 0.957 123.868 122.820 0.152 0.000 1.908 327 A HA -0.220 4.108 4.320 0.012 0.000 0.218 327 A C 2.158 179.820 177.584 0.130 0.000 1.181 327 A CA 1.538 53.669 52.037 0.157 0.000 0.627 327 A CB -0.466 18.629 19.000 0.158 0.000 0.818 327 A HN 0.161 nan 8.150 nan 0.000 0.445 328 M N -2.049 117.600 119.600 0.082 0.000 2.117 328 M HA -0.075 4.413 4.480 0.012 0.000 0.262 328 M C 1.880 178.036 176.300 -0.241 0.000 1.065 328 M CA 1.550 56.781 55.300 -0.116 0.000 1.114 328 M CB -0.320 32.181 32.600 -0.166 0.000 1.361 328 M HN 0.493 nan 8.290 nan 0.000 0.408 329 F N -0.544 119.389 119.950 -0.028 0.000 2.325 329 F HA -0.176 4.357 4.527 0.012 0.000 0.299 329 F C 2.059 177.928 175.800 0.115 0.000 1.090 329 F CA 0.584 58.540 58.000 -0.073 0.000 1.392 329 F CB -0.296 38.409 39.000 -0.491 0.000 1.053 329 F HN 0.085 nan 8.300 nan 0.000 0.521 330 L N 0.511 121.888 121.223 0.258 0.000 2.072 330 L HA -0.102 4.245 4.340 0.012 0.000 0.205 330 L C 2.488 179.438 176.870 0.133 0.000 1.079 330 L CA 1.583 56.610 54.840 0.312 0.000 0.752 330 L CB -0.648 41.575 42.059 0.273 0.000 0.906 330 L HN -0.059 nan 8.230 nan 0.000 0.436 331 R N 0.026 120.517 120.500 -0.015 0.000 2.081 331 R HA -0.130 4.218 4.340 0.012 0.000 0.235 331 R C 2.438 178.557 176.300 -0.302 0.000 1.131 331 R CA 1.980 57.958 56.100 -0.202 0.000 0.960 331 R CB -0.972 29.082 30.300 -0.409 0.000 0.856 331 R HN 0.657 nan 8.270 nan 0.000 0.436 332 S N -0.123 115.411 115.700 -0.276 0.000 2.382 332 S HA -0.075 4.402 4.470 0.012 0.000 0.228 332 S C 2.200 176.502 174.600 -0.496 0.000 1.027 332 S CA 0.930 58.883 58.200 -0.413 0.000 0.991 332 S CB -0.658 62.429 63.200 -0.187 0.000 0.823 332 S HN 0.438 nan 8.310 nan 0.000 0.469 333 A N 2.062 124.778 122.820 -0.174 0.000 1.865 333 A HA -0.152 4.176 4.320 0.012 0.000 0.217 333 A C 2.241 179.741 177.584 -0.139 0.000 1.191 333 A CA 1.732 53.692 52.037 -0.128 0.000 0.623 333 A CB -1.042 18.043 19.000 0.142 0.000 0.826 333 A HN 0.709 nan 8.150 nan 0.000 0.444 334 E N -0.428 119.661 120.200 -0.184 0.000 2.058 334 E HA -0.204 4.154 4.350 0.012 0.000 0.194 334 E C 1.869 178.264 176.600 -0.341 0.000 0.997 334 E CA 1.578 57.707 56.400 -0.452 0.000 0.801 334 E CB -0.171 29.002 29.700 -0.878 0.000 0.746 334 E HN 0.471 nan 8.360 nan 0.000 0.450 335 I N 0.419 120.760 120.570 -0.382 0.000 2.252 335 I HA -0.222 3.956 4.170 0.012 0.000 0.245 335 I C 2.242 178.245 176.117 -0.191 0.000 1.102 335 I CA 1.287 62.386 61.300 -0.335 0.000 1.385 335 I CB -1.291 36.406 38.000 -0.506 0.000 1.064 335 I HN 0.188 nan 8.210 nan 0.000 0.414 336 F N 0.951 120.783 119.950 -0.197 0.000 2.365 336 F HA -0.125 4.409 4.527 0.012 0.000 0.300 336 F C 2.014 177.794 175.800 -0.033 0.000 1.090 336 F CA 0.594 58.497 58.000 -0.162 0.000 1.408 336 F CB -0.219 38.565 39.000 -0.361 0.000 1.060 336 F HN 0.185 nan 8.300 nan 0.000 0.534 337 N N 0.329 119.106 118.700 0.128 0.000 2.336 337 N HA 0.022 4.770 4.740 0.012 0.000 0.189 337 N C -0.161 175.420 175.510 0.119 0.000 1.113 337 N CA 0.306 53.438 53.050 0.136 0.000 0.858 337 N CB 0.184 38.752 38.487 0.134 0.000 0.970 337 N HN 0.247 nan 8.380 nan 0.000 0.471 338 K N 0.772 121.239 120.400 0.112 0.000 2.205 338 K HA 0.196 4.524 4.320 0.012 0.000 0.279 338 K C 0.642 177.324 176.600 0.136 0.000 1.027 338 K CA -0.138 56.173 56.287 0.041 0.000 0.932 338 K CB 1.289 33.723 32.500 -0.108 0.000 1.032 338 K HN -0.124 nan 8.250 nan 0.000 0.466 339 K N 1.539 121.978 120.400 0.065 0.000 2.393 339 K HA 0.082 4.410 4.320 0.012 0.000 0.193 339 K C -0.239 176.392 176.600 0.051 0.000 1.026 339 K CA 0.355 56.711 56.287 0.115 0.000 1.064 339 K CB 0.078 32.626 32.500 0.079 0.000 0.833 339 K HN 0.235 nan 8.250 nan 0.000 0.521 340 L N 0.788 121.919 121.223 -0.152 0.000 2.341 340 L HA 0.464 4.811 4.340 0.012 0.000 0.267 340 L C -2.509 174.084 176.870 -0.462 0.000 1.009 340 L CA -2.545 52.178 54.840 -0.195 0.000 0.819 340 L CB 0.451 42.443 42.059 -0.112 0.000 1.323 340 L HN -0.169 nan 8.230 nan 0.000 0.425 341 P HA 0.114 nan 4.420 nan 0.000 0.274 341 P C -0.224 177.123 177.300 0.078 0.000 1.231 341 P CA -0.467 62.606 63.100 -0.046 0.000 0.790 341 P CB 0.830 32.524 31.700 -0.011 0.000 0.951 342 S N 0.702 116.445 115.700 0.071 0.000 2.702 342 S HA 0.212 4.689 4.470 0.012 0.000 0.314 342 S C 1.625 176.298 174.600 0.122 0.000 1.244 342 S CA 1.451 59.711 58.200 0.099 0.000 1.058 342 S CB -1.307 61.926 63.200 0.056 0.000 0.783 342 S HN 0.898 nan 8.310 nan 0.000 0.503 343 G N 4.344 113.226 108.800 0.136 0.000 2.184 343 G HA2 -0.351 3.617 3.960 0.012 0.000 0.264 343 G HA3 -0.351 3.617 3.960 0.012 0.000 0.264 343 G C 0.819 175.757 174.900 0.064 0.000 0.975 343 G CA 0.993 46.141 45.100 0.079 0.000 0.642 343 G HN 1.107 nan 8.290 nan 0.000 0.536 344 H N 0.422 119.514 119.070 0.036 0.000 2.368 344 H HA -0.110 4.453 4.556 0.012 0.000 0.292 344 H C 1.943 177.304 175.328 0.055 0.000 1.117 344 H CA 2.097 58.162 56.048 0.029 0.000 1.231 344 H CB -0.695 29.067 29.762 0.000 0.000 1.359 344 H HN 0.422 nan 8.280 nan 0.000 0.490 345 S N 0.441 115.790 115.700 -0.585 0.000 2.539 345 S HA 0.055 4.533 4.470 0.012 0.000 0.221 345 S C 0.997 175.610 174.600 0.023 0.000 0.987 345 S CA 0.017 58.080 58.200 -0.229 0.000 0.929 345 S CB 0.383 63.459 63.200 -0.206 0.000 0.832 345 S HN 0.338 nan 8.310 nan 0.000 0.492 346 D N 2.138 122.525 120.400 -0.022 0.000 2.097 346 D HA -0.076 4.572 4.640 0.012 0.000 0.195 346 D C 1.781 178.116 176.300 0.058 0.000 0.989 346 D CA 0.783 54.793 54.000 0.018 0.000 0.827 346 D CB -0.196 40.605 40.800 0.002 0.000 0.966 346 D HN 0.262 nan 8.370 nan 0.000 0.456 347 L N 0.419 121.685 121.223 0.073 0.000 2.156 347 L HA -0.081 4.267 4.340 0.012 0.000 0.208 347 L C 2.156 179.141 176.870 0.192 0.000 1.095 347 L CA 0.632 55.543 54.840 0.119 0.000 0.770 347 L CB -0.158 41.967 42.059 0.111 0.000 0.914 347 L HN 0.078 nan 8.230 nan 0.000 0.439 348 L N 0.444 121.772 121.223 0.176 0.000 2.046 348 L HA -0.227 4.120 4.340 0.012 0.000 0.208 348 L C 2.422 179.485 176.870 0.322 0.000 1.077 348 L CA 1.967 56.944 54.840 0.228 0.000 0.747 348 L CB -0.632 41.544 42.059 0.195 0.000 0.896 348 L HN 0.305 nan 8.230 nan 0.000 0.432 349 E N -0.873 119.504 120.200 0.295 0.000 2.077 349 E HA -0.228 4.129 4.350 0.012 0.000 0.193 349 E C 1.808 178.537 176.600 0.215 0.000 0.989 349 E CA 1.225 57.744 56.400 0.198 0.000 0.800 349 E CB -0.007 29.681 29.700 -0.021 0.000 0.746 349 E HN 0.521 nan 8.360 nan 0.000 0.452 350 E N 0.550 120.869 120.200 0.197 0.000 2.153 350 E HA -0.159 4.198 4.350 0.012 0.000 0.194 350 E C 2.149 179.042 176.600 0.489 0.000 0.988 350 E CA 0.758 57.314 56.400 0.260 0.000 0.811 350 E CB -0.199 29.583 29.700 0.136 0.000 0.746 350 E HN 0.319 nan 8.360 nan 0.000 0.466 351 R N 0.210 120.965 120.500 0.426 0.000 2.075 351 R HA 0.028 4.375 4.340 0.012 0.000 0.232 351 R C 2.571 178.986 176.300 0.191 0.000 1.126 351 R CA 0.749 56.983 56.100 0.223 0.000 0.963 351 R CB -0.268 30.116 30.300 0.140 0.000 0.858 351 R HN 0.158 nan 8.270 nan 0.000 0.435 352 I N 0.596 121.333 120.570 0.278 0.000 2.208 352 I HA -0.293 3.885 4.170 0.012 0.000 0.245 352 I C 2.173 178.487 176.117 0.328 0.000 1.097 352 I CA 1.424 62.922 61.300 0.329 0.000 1.363 352 I CB -0.195 38.061 38.000 0.427 0.000 1.051 352 I HN 0.111 nan 8.210 nan 0.000 0.413 353 R N 0.422 121.109 120.500 0.310 0.000 2.285 353 R HA -0.099 4.248 4.340 0.012 0.000 0.213 353 R C 0.533 176.969 176.300 0.228 0.000 1.068 353 R CA 0.663 56.910 56.100 0.244 0.000 1.004 353 R CB -0.365 30.027 30.300 0.153 0.000 0.873 353 R HN 0.235 nan 8.270 nan 0.000 0.467 354 N N 0.000 118.840 118.700 0.234 0.000 2.723 354 N HA 0.019 4.767 4.740 0.012 0.000 0.290 354 N C -0.789 174.763 175.510 0.070 0.000 1.882 354 N CA -0.275 52.875 53.050 0.167 0.000 0.851 354 N CB 0.858 39.504 38.487 0.264 0.000 1.234 354 N HN -0.009 nan 8.380 nan 0.000 0.491 355 S N -0.997 114.813 115.700 0.184 0.000 3.009 355 S HA 0.382 4.859 4.470 0.012 0.000 0.254 355 S C 1.045 175.898 174.600 0.422 0.000 1.004 355 S CA 0.069 58.422 58.200 0.256 0.000 1.119 355 S CB -0.035 63.341 63.200 0.293 0.000 1.075 355 S HN 0.516 nan 8.310 nan 0.000 0.618 356 G N 1.539 110.524 108.800 0.307 0.000 2.136 356 G HA2 -0.213 3.754 3.960 0.012 0.000 0.242 356 G HA3 -0.213 3.754 3.960 0.012 0.000 0.242 356 G C -0.119 174.836 174.900 0.091 0.000 0.989 356 G CA 0.115 45.380 45.100 0.274 0.000 0.682 356 G HN 0.631 nan 8.290 nan 0.000 0.522 357 I N 2.025 122.667 120.570 0.120 0.000 2.342 357 I HA 0.310 4.488 4.170 0.012 0.000 0.291 357 I C 0.918 177.048 176.117 0.023 0.000 1.010 357 I CA -0.550 60.736 61.300 -0.024 0.000 1.308 357 I CB 1.456 39.531 38.000 0.124 0.000 1.400 357 I HN 0.099 nan 8.210 nan 0.000 0.488 358 S N 4.007 119.706 115.700 -0.003 0.000 2.572 358 S HA -0.038 4.439 4.470 0.012 0.000 0.279 358 S C 0.961 175.507 174.600 -0.090 0.000 1.341 358 S CA -0.627 57.546 58.200 -0.046 0.000 1.043 358 S CB 0.699 63.842 63.200 -0.095 0.000 0.887 358 S HN 0.763 nan 8.310 nan 0.000 0.516 359 D N 1.858 122.197 120.400 -0.102 0.000 2.228 359 D HA -0.242 4.406 4.640 0.012 0.000 0.203 359 D C 1.524 177.700 176.300 -0.206 0.000 0.988 359 D CA 1.303 55.241 54.000 -0.103 0.000 0.864 359 D CB -0.326 40.426 40.800 -0.081 0.000 0.928 359 D HN 0.777 nan 8.370 nan 0.000 0.469 360 E N -0.106 119.861 120.200 -0.387 0.000 2.409 360 E HA -0.209 4.148 4.350 0.012 0.000 0.198 360 E C 0.944 177.108 176.600 -0.726 0.000 1.024 360 E CA 0.740 56.798 56.400 -0.570 0.000 0.861 360 E CB -0.521 28.747 29.700 -0.719 0.000 0.788 360 E HN 0.434 nan 8.360 nan 0.000 0.521 361 Y N 0.123 120.305 120.300 -0.197 0.000 2.498 361 Y HA 0.208 4.765 4.550 0.013 0.000 0.259 361 Y C 2.221 178.040 175.900 -0.135 0.000 1.086 361 Y CA -0.631 57.298 58.100 -0.285 0.000 1.287 361 Y CB 0.152 38.460 38.460 -0.254 0.000 1.146 361 Y HN -0.067 nan 8.280 nan 0.000 0.523 362 I N 0.040 120.644 120.570 0.057 0.000 2.179 362 I HA -0.250 3.927 4.170 0.012 0.000 0.242 362 I C 1.988 178.215 176.117 0.185 0.000 1.088 362 I CA 1.615 63.027 61.300 0.187 0.000 1.357 362 I CB -1.415 36.684 38.000 0.165 0.000 1.051 362 I HN 0.186 nan 8.210 nan 0.000 0.409 363 T N 2.675 117.255 114.554 0.042 0.000 2.607 363 T HA -0.107 4.250 4.350 0.012 0.000 0.267 363 T C -0.284 174.435 174.700 0.032 0.000 1.049 363 T CA 1.965 64.085 62.100 0.033 0.000 1.162 363 T CB -1.651 67.192 68.868 -0.040 0.000 0.863 363 T HN 0.308 nan 8.240 nan 0.000 0.424 364 P HA -0.043 nan 4.420 nan 0.000 0.218 364 P C 1.739 179.113 177.300 0.122 0.000 1.149 364 P CA 1.021 64.098 63.100 -0.039 0.000 0.817 364 P CB -0.200 31.319 31.700 -0.302 0.000 0.785 365 M N -1.141 118.504 119.600 0.076 0.000 2.065 365 M HA -0.172 4.315 4.480 0.012 0.000 0.259 365 M C 1.936 177.836 176.300 -0.666 0.000 1.069 365 M CA 2.129 57.358 55.300 -0.118 0.000 1.110 365 M CB -0.506 31.999 32.600 -0.157 0.000 1.328 365 M HN -0.236 nan 8.290 nan 0.000 0.405 366 F N -0.533 119.273 119.950 -0.240 0.000 2.259 366 F HA -0.133 4.402 4.527 0.013 0.000 0.298 366 F C 2.937 178.729 175.800 -0.014 0.000 1.088 366 F CA 1.455 59.362 58.000 -0.154 0.000 1.358 366 F CB -0.778 38.207 39.000 -0.025 0.000 1.040 366 F HN 0.274 nan 8.300 nan 0.000 0.505 367 S N 0.016 115.810 115.700 0.157 0.000 2.368 367 S HA -0.245 4.232 4.470 0.012 0.000 0.225 367 S C 2.107 176.822 174.600 0.192 0.000 1.030 367 S CA 1.170 59.465 58.200 0.158 0.000 0.999 367 S CB -0.680 62.600 63.200 0.133 0.000 0.844 367 S HN 0.351 nan 8.310 nan 0.000 0.459 368 F N 1.461 121.448 119.950 0.061 0.000 2.095 368 F HA -0.077 4.458 4.527 0.014 0.000 0.298 368 F C 1.864 177.775 175.800 0.185 0.000 1.104 368 F CA 1.638 59.708 58.000 0.116 0.000 1.232 368 F CB -0.879 38.208 39.000 0.144 0.000 0.987 368 F HN 0.363 nan 8.300 nan 0.000 0.475 369 Y N 0.130 120.455 120.300 0.042 0.000 2.128 369 Y HA -0.343 4.215 4.550 0.012 0.000 0.284 369 Y C 2.664 178.550 175.900 -0.023 0.000 1.154 369 Y CA 1.252 59.328 58.100 -0.040 0.000 1.149 369 Y CB -0.553 37.947 38.460 0.067 0.000 0.976 369 Y HN 0.077 nan 8.280 nan 0.000 0.505 370 K N 0.317 120.848 120.400 0.218 0.000 2.063 370 K HA -0.167 4.161 4.320 0.012 0.000 0.208 370 K C 2.195 178.837 176.600 0.070 0.000 1.048 370 K CA 1.739 58.112 56.287 0.144 0.000 0.928 370 K CB -0.190 32.396 32.500 0.142 0.000 0.713 370 K HN 0.031 nan 8.250 nan 0.000 0.442 371 S N 0.674 116.391 115.700 0.029 0.000 2.368 371 S HA -0.069 4.409 4.470 0.012 0.000 0.224 371 S C 1.791 176.348 174.600 -0.071 0.000 1.029 371 S CA 1.030 59.225 58.200 -0.009 0.000 0.988 371 S CB -0.178 63.030 63.200 0.014 0.000 0.838 371 S HN 0.242 nan 8.310 nan 0.000 0.462 372 I N 1.771 122.228 120.570 -0.189 0.000 2.179 372 I HA -0.121 4.057 4.170 0.012 0.000 0.242 372 I C 2.697 178.805 176.117 -0.015 0.000 1.088 372 I CA 1.488 62.684 61.300 -0.174 0.000 1.357 372 I CB -1.979 35.843 38.000 -0.297 0.000 1.051 372 I HN 0.347 nan 8.210 nan 0.000 0.409 373 G N 0.271 109.094 108.800 0.037 0.000 2.442 373 G HA2 -0.254 3.714 3.960 0.012 0.000 0.219 373 G HA3 -0.254 3.714 3.960 0.012 0.000 0.219 373 G C 1.579 176.526 174.900 0.078 0.000 1.141 373 G CA 0.557 45.709 45.100 0.088 0.000 0.763 373 G HN 0.435 nan 8.290 nan 0.000 0.554 374 E N -0.223 120.012 120.200 0.059 0.000 2.204 374 E HA -0.019 4.338 4.350 0.012 0.000 0.195 374 E C 2.388 179.037 176.600 0.082 0.000 0.990 374 E CA 0.333 56.771 56.400 0.063 0.000 0.821 374 E CB -0.134 29.595 29.700 0.048 0.000 0.750 374 E HN 0.423 nan 8.360 nan 0.000 0.477 375 L N 0.329 121.597 121.223 0.075 0.000 2.376 375 L HA -0.041 4.307 4.340 0.012 0.000 0.219 375 L C 0.405 177.420 176.870 0.242 0.000 1.133 375 L CA 0.397 55.320 54.840 0.139 0.000 0.816 375 L CB -0.193 41.883 42.059 0.028 0.000 0.933 375 L HN 0.004 nan 8.230 nan 0.000 0.449 376 K N 0.589 121.079 120.400 0.150 0.000 3.257 376 K HA -0.199 4.128 4.320 0.012 0.000 0.270 376 K C -0.145 176.527 176.600 0.119 0.000 0.984 376 K CA 0.377 56.741 56.287 0.129 0.000 0.739 376 K CB -1.456 31.109 32.500 0.108 0.000 1.351 376 K HN 0.303 nan 8.250 nan 0.000 0.463 377 M N 0.681 120.304 119.600 0.038 0.000 2.252 377 M HA 0.003 4.491 4.480 0.012 0.000 0.333 377 M C 1.383 177.645 176.300 -0.063 0.000 1.111 377 M CA 0.531 55.763 55.300 -0.113 0.000 1.140 377 M CB 0.312 32.516 32.600 -0.660 0.000 1.538 377 M HN 0.341 nan 8.290 nan 0.000 0.448 378 T N -1.132 113.399 114.554 -0.039 0.000 2.862 378 T HA 0.213 4.571 4.350 0.012 0.000 0.276 378 T C 0.770 175.540 174.700 0.117 0.000 0.974 378 T CA -0.798 61.319 62.100 0.028 0.000 0.966 378 T CB 1.073 69.934 68.868 -0.012 0.000 1.072 378 T HN 0.703 nan 8.240 nan 0.000 0.538 379 Q N 0.034 119.928 119.800 0.157 0.000 2.084 379 Q HA -0.153 4.194 4.340 0.012 0.000 0.202 379 Q C 2.200 178.232 176.000 0.053 0.000 0.978 379 Q CA 1.747 57.672 55.803 0.204 0.000 0.844 379 Q CB -0.215 28.627 28.738 0.174 0.000 0.898 379 Q HN 0.752 nan 8.270 nan 0.000 0.426 380 E N 1.034 121.246 120.200 0.020 0.000 2.085 380 E HA -0.197 4.160 4.350 0.012 0.000 0.194 380 E C 1.762 178.344 176.600 -0.031 0.000 0.994 380 E CA 1.261 57.649 56.400 -0.020 0.000 0.801 380 E CB -0.003 29.703 29.700 0.010 0.000 0.743 380 E HN 0.351 nan 8.360 nan 0.000 0.453 381 E N -0.624 119.571 120.200 -0.010 0.000 2.051 381 E HA -0.196 4.162 4.350 0.012 0.000 0.192 381 E C 1.854 178.409 176.600 -0.075 0.000 0.991 381 E CA 1.076 57.461 56.400 -0.026 0.000 0.799 381 E CB -0.200 29.488 29.700 -0.019 0.000 0.748 381 E HN 0.321 nan 8.360 nan 0.000 0.449 382 Y N 0.551 120.823 120.300 -0.047 0.000 2.181 382 Y HA -0.214 4.343 4.550 0.012 0.000 0.288 382 Y C 2.363 178.090 175.900 -0.287 0.000 1.146 382 Y CA 1.153 59.204 58.100 -0.081 0.000 1.164 382 Y CB -0.663 37.799 38.460 0.002 0.000 0.982 382 Y HN 0.058 nan 8.280 nan 0.000 0.515 383 A N -0.046 122.484 122.820 -0.483 0.000 1.877 383 A HA -0.160 4.168 4.320 0.012 0.000 0.216 383 A C 2.282 179.772 177.584 -0.157 0.000 1.186 383 A CA 1.701 53.242 52.037 -0.827 0.000 0.620 383 A CB -1.113 17.314 19.000 -0.955 0.000 0.822 383 A HN 0.460 nan 8.150 nan 0.000 0.443 384 L N -0.755 120.437 121.223 -0.052 0.000 2.056 384 L HA -0.130 4.218 4.340 0.012 0.000 0.207 384 L C 2.562 179.486 176.870 0.090 0.000 1.078 384 L CA 0.701 55.576 54.840 0.058 0.000 0.749 384 L CB -0.438 41.659 42.059 0.063 0.000 0.901 384 L HN 0.375 nan 8.230 nan 0.000 0.433 385 L N -0.201 121.063 121.223 0.068 0.000 2.046 385 L HA -0.194 4.153 4.340 0.012 0.000 0.208 385 L C 2.446 179.393 176.870 0.127 0.000 1.077 385 L CA 2.094 56.990 54.840 0.094 0.000 0.747 385 L CB -1.071 41.035 42.059 0.079 0.000 0.896 385 L HN 0.293 nan 8.230 nan 0.000 0.432 386 T N 0.465 115.096 114.554 0.127 0.000 2.708 386 T HA -0.144 4.213 4.350 0.012 0.000 0.266 386 T C 1.943 176.800 174.700 0.263 0.000 1.037 386 T CA 1.470 63.668 62.100 0.163 0.000 1.146 386 T CB -0.299 68.609 68.868 0.067 0.000 0.865 386 T HN 0.517 nan 8.240 nan 0.000 0.435 387 A N 0.948 123.971 122.820 0.339 0.000 1.933 387 A HA -0.019 4.308 4.320 0.012 0.000 0.218 387 A C 2.279 179.963 177.584 0.168 0.000 1.175 387 A CA 1.211 53.427 52.037 0.299 0.000 0.628 387 A CB -0.769 18.362 19.000 0.217 0.000 0.814 387 A HN 0.532 nan 8.150 nan 0.000 0.444 388 I N -0.744 119.913 120.570 0.145 0.000 2.315 388 I HA -0.188 3.989 4.170 0.012 0.000 0.248 388 I C 2.325 178.508 176.117 0.109 0.000 1.117 388 I CA 0.832 62.202 61.300 0.116 0.000 1.404 388 I CB -0.187 37.878 38.000 0.109 0.000 1.071 388 I HN 0.155 nan 8.210 nan 0.000 0.419 389 V N 1.102 121.089 119.914 0.121 0.000 2.295 389 V HA -0.281 3.846 4.120 0.012 0.000 0.246 389 V C 2.291 178.453 176.094 0.113 0.000 1.049 389 V CA 1.929 64.296 62.300 0.113 0.000 1.024 389 V CB -0.315 31.584 31.823 0.127 0.000 0.648 389 V HN 0.313 nan 8.190 nan 0.000 0.447 390 I N -0.419 120.229 120.570 0.129 0.000 2.226 390 I HA -0.206 3.971 4.170 0.012 0.000 0.245 390 I C 1.441 177.628 176.117 0.116 0.000 1.100 390 I CA 1.489 62.858 61.300 0.114 0.000 1.374 390 I CB -0.148 37.913 38.000 0.102 0.000 1.057 390 I HN 0.215 nan 8.210 nan 0.000 0.413 391 L N 0.832 122.123 121.223 0.113 0.000 2.939 391 L HA 0.102 4.449 4.340 0.012 0.000 0.239 391 L C 0.711 177.639 176.870 0.096 0.000 1.325 391 L CA -0.244 54.667 54.840 0.117 0.000 1.170 391 L CB -0.467 41.657 42.059 0.108 0.000 1.538 391 L HN 0.076 nan 8.230 nan 0.000 0.452 392 S N 1.332 117.086 115.700 0.090 0.000 2.465 392 S HA 0.282 4.760 4.470 0.012 0.000 0.279 392 S C -1.192 173.446 174.600 0.062 0.000 1.201 392 S CA -1.339 56.903 58.200 0.070 0.000 1.053 392 S CB 0.937 64.174 63.200 0.062 0.000 0.953 392 S HN 0.128 nan 8.310 nan 0.000 0.488 393 P HA 0.033 nan 4.420 nan 0.000 0.242 393 P C -0.186 177.132 177.300 0.029 0.000 1.197 393 P CA 0.598 63.722 63.100 0.041 0.000 0.765 393 P CB -0.315 31.406 31.700 0.035 0.000 0.936 394 D N -2.079 118.335 120.400 0.025 0.000 2.463 394 D HA 0.065 4.712 4.640 0.012 0.000 0.224 394 D C 0.545 176.843 176.300 -0.003 0.000 1.174 394 D CA -0.487 53.518 54.000 0.009 0.000 0.829 394 D CB -0.048 40.754 40.800 0.003 0.000 0.993 394 D HN -0.195 nan 8.370 nan 0.000 0.497 395 R N 0.966 121.473 120.500 0.010 0.000 2.738 395 R HA 0.039 4.386 4.340 0.012 0.000 0.268 395 R C 1.523 177.790 176.300 -0.054 0.000 1.062 395 R CA -0.080 56.018 56.100 -0.003 0.000 1.158 395 R CB 0.250 30.576 30.300 0.042 0.000 1.046 395 R HN 0.300 nan 8.270 nan 0.000 0.493 396 Q N 1.243 120.957 119.800 -0.143 0.000 2.065 396 Q HA -0.252 4.095 4.340 0.012 0.000 0.213 396 Q C 0.274 176.043 176.000 -0.384 0.000 1.012 396 Q CA 2.231 57.821 55.803 -0.355 0.000 0.876 396 Q CB -0.109 28.238 28.738 -0.651 0.000 0.954 396 Q HN 0.622 nan 8.270 nan 0.000 0.413 397 Y N -0.198 120.118 120.300 0.027 0.000 2.532 397 Y HA 0.333 4.888 4.550 0.008 0.000 0.283 397 Y C -0.102 175.808 175.900 0.016 0.000 1.181 397 Y CA -0.530 57.582 58.100 0.021 0.000 1.256 397 Y CB 0.144 38.617 38.460 0.022 0.000 1.112 397 Y HN 0.065 nan 8.280 nan 0.000 0.521 398 I N 0.993 121.628 120.570 0.108 0.000 2.598 398 I HA -0.086 4.091 4.170 0.012 0.000 0.284 398 I C 1.198 177.348 176.117 0.056 0.000 1.140 398 I CA 0.487 61.833 61.300 0.075 0.000 1.420 398 I CB 1.061 39.090 38.000 0.048 0.000 1.387 398 I HN 0.248 nan 8.210 nan 0.000 0.553 399 K N 3.176 123.602 120.400 0.044 0.000 2.017 399 K HA -0.053 4.275 4.320 0.012 0.000 0.207 399 K C 0.562 177.170 176.600 0.013 0.000 1.035 399 K CA 0.775 57.079 56.287 0.028 0.000 0.947 399 K CB 0.059 32.569 32.500 0.016 0.000 0.749 399 K HN 0.516 nan 8.250 nan 0.000 0.443 400 D N 1.221 121.622 120.400 0.002 0.000 2.522 400 D HA 0.057 4.704 4.640 0.012 0.000 0.218 400 D C 0.521 176.821 176.300 0.001 0.000 1.149 400 D CA 0.066 54.063 54.000 -0.005 0.000 0.981 400 D CB 0.246 41.034 40.800 -0.021 0.000 1.041 400 D HN 0.070 nan 8.370 nan 0.000 0.518 401 R N 1.382 121.887 120.500 0.008 0.000 2.115 401 R HA -0.122 4.225 4.340 0.012 0.000 0.230 401 R C 1.399 177.707 176.300 0.013 0.000 1.111 401 R CA 0.711 56.819 56.100 0.014 0.000 0.976 401 R CB 0.179 30.488 30.300 0.014 0.000 0.870 401 R HN 0.238 nan 8.270 nan 0.000 0.445 402 E N 1.148 121.352 120.200 0.008 0.000 2.077 402 E HA -0.109 4.248 4.350 0.012 0.000 0.193 402 E C 1.868 178.472 176.600 0.006 0.000 0.989 402 E CA 1.499 57.904 56.400 0.008 0.000 0.800 402 E CB -0.157 29.545 29.700 0.004 0.000 0.746 402 E HN 0.326 nan 8.360 nan 0.000 0.452 403 A N -0.219 122.600 122.820 -0.001 0.000 1.933 403 A HA -0.128 4.200 4.320 0.012 0.000 0.218 403 A C 2.420 180.007 177.584 0.005 0.000 1.175 403 A CA 1.534 53.567 52.037 -0.007 0.000 0.628 403 A CB -0.526 18.460 19.000 -0.025 0.000 0.814 403 A HN 0.179 nan 8.150 nan 0.000 0.444 404 V N -0.232 119.691 119.914 0.014 0.000 2.379 404 V HA -0.227 3.900 4.120 0.012 0.000 0.245 404 V C 2.430 178.549 176.094 0.043 0.000 1.044 404 V CA 2.074 64.396 62.300 0.036 0.000 1.036 404 V CB -0.751 31.100 31.823 0.047 0.000 0.664 404 V HN 0.736 nan 8.190 nan 0.000 0.453 405 E N 0.176 120.397 120.200 0.035 0.000 2.118 405 E HA -0.268 4.089 4.350 0.012 0.000 0.195 405 E C 2.073 178.695 176.600 0.036 0.000 0.992 405 E CA 1.108 57.530 56.400 0.036 0.000 0.804 405 E CB 0.087 29.805 29.700 0.029 0.000 0.741 405 E HN 0.351 nan 8.360 nan 0.000 0.458 406 K N 0.060 120.477 120.400 0.028 0.000 2.217 406 K HA -0.059 4.268 4.320 0.012 0.000 0.202 406 K C 1.975 178.594 176.600 0.031 0.000 1.051 406 K CA 0.711 57.013 56.287 0.025 0.000 0.952 406 K CB -0.175 32.334 32.500 0.015 0.000 0.736 406 K HN 0.269 nan 8.250 nan 0.000 0.453 407 L N 0.058 121.304 121.223 0.038 0.000 2.202 407 L HA 0.034 4.381 4.340 0.012 0.000 0.205 407 L C 2.654 179.557 176.870 0.055 0.000 1.083 407 L CA 0.660 55.527 54.840 0.046 0.000 0.790 407 L CB -0.285 41.809 42.059 0.058 0.000 0.942 407 L HN 0.169 nan 8.230 nan 0.000 0.452 408 Q N 0.629 120.465 119.800 0.060 0.000 2.119 408 Q HA -0.217 4.131 4.340 0.012 0.000 0.201 408 Q C 1.914 177.955 176.000 0.068 0.000 0.972 408 Q CA 1.539 57.383 55.803 0.069 0.000 0.847 408 Q CB 0.150 28.931 28.738 0.071 0.000 0.903 408 Q HN 0.538 nan 8.270 nan 0.000 0.433 409 E N 0.237 120.472 120.200 0.058 0.000 2.058 409 E HA -0.183 4.174 4.350 0.012 0.000 0.194 409 E C -0.889 175.744 176.600 0.054 0.000 0.997 409 E CA 1.481 57.916 56.400 0.057 0.000 0.801 409 E CB -0.739 28.988 29.700 0.045 0.000 0.746 409 E HN 0.461 nan 8.360 nan 0.000 0.450 410 P HA -0.145 nan 4.420 nan 0.000 0.220 410 P C 1.182 178.513 177.300 0.052 0.000 1.148 410 P CA 1.074 64.200 63.100 0.043 0.000 0.803 410 P CB 0.025 31.751 31.700 0.043 0.000 0.782 411 L N -1.730 119.532 121.223 0.065 0.000 2.072 411 L HA -0.106 4.241 4.340 0.012 0.000 0.205 411 L C 2.404 179.330 176.870 0.094 0.000 1.079 411 L CA 1.112 55.999 54.840 0.078 0.000 0.752 411 L CB -0.866 41.245 42.059 0.086 0.000 0.906 411 L HN -0.041 nan 8.230 nan 0.000 0.436 412 L N -0.401 120.887 121.223 0.109 0.000 2.093 412 L HA -0.209 4.139 4.340 0.012 0.000 0.208 412 L C 2.223 179.137 176.870 0.073 0.000 1.085 412 L CA 1.006 55.944 54.840 0.163 0.000 0.755 412 L CB -0.477 41.695 42.059 0.189 0.000 0.904 412 L HN 0.263 nan 8.230 nan 0.000 0.435 413 D N -0.539 119.877 120.400 0.026 0.000 2.117 413 D HA -0.153 4.495 4.640 0.012 0.000 0.197 413 D C 2.340 178.606 176.300 -0.056 0.000 0.987 413 D CA 1.169 55.146 54.000 -0.039 0.000 0.829 413 D CB -0.251 40.540 40.800 -0.016 0.000 0.961 413 D HN 0.101 nan 8.370 nan 0.000 0.460 414 V N 1.248 121.159 119.914 -0.005 0.000 2.343 414 V HA -0.212 3.915 4.120 0.012 0.000 0.247 414 V C 2.477 178.570 176.094 -0.001 0.000 1.051 414 V CA 1.026 63.327 62.300 0.003 0.000 1.036 414 V CB -0.463 31.380 31.823 0.033 0.000 0.654 414 V HN 0.131 nan 8.190 nan 0.000 0.451 415 L N 0.137 121.383 121.223 0.038 0.000 2.012 415 L HA -0.240 4.107 4.340 0.012 0.000 0.210 415 L C 2.484 179.347 176.870 -0.011 0.000 1.073 415 L CA 2.327 57.226 54.840 0.099 0.000 0.748 415 L CB -0.928 41.283 42.059 0.252 0.000 0.891 415 L HN 0.407 nan 8.230 nan 0.000 0.431 416 Q N -0.803 118.794 119.800 -0.339 0.000 2.135 416 Q HA -0.249 4.098 4.340 0.012 0.000 0.204 416 Q C 2.214 178.015 176.000 -0.332 0.000 0.981 416 Q CA 1.892 57.197 55.803 -0.830 0.000 0.856 416 Q CB -0.008 28.068 28.738 -1.103 0.000 0.902 416 Q HN 0.536 nan 8.270 nan 0.000 0.425 417 K N -0.221 120.070 120.400 -0.182 0.000 2.057 417 K HA -0.137 4.190 4.320 0.012 0.000 0.206 417 K C 2.038 178.618 176.600 -0.034 0.000 1.050 417 K CA 0.973 57.206 56.287 -0.090 0.000 0.935 417 K CB -0.029 32.438 32.500 -0.056 0.000 0.715 417 K HN 0.149 nan 8.250 nan 0.000 0.439 418 L N 0.869 122.089 121.223 -0.004 0.000 2.131 418 L HA -0.199 4.149 4.340 0.012 0.000 0.210 418 L C 2.341 179.265 176.870 0.090 0.000 1.092 418 L CA 1.381 56.245 54.840 0.041 0.000 0.759 418 L CB -0.640 41.453 42.059 0.058 0.000 0.903 418 L HN 0.233 nan 8.230 nan 0.000 0.435 419 C N -0.806 118.559 119.300 0.109 0.000 2.419 419 C HA -0.166 4.301 4.460 0.012 0.000 0.283 419 C C 2.666 177.715 174.990 0.099 0.000 1.373 419 C CA 0.464 59.596 59.018 0.190 0.000 1.781 419 C CB -0.869 27.055 27.740 0.307 0.000 1.886 419 C HN 0.449 nan 8.230 nan 0.000 0.520 420 K N 0.317 120.748 120.400 0.051 0.000 2.147 420 K HA -0.051 4.276 4.320 0.012 0.000 0.205 420 K C 0.678 177.309 176.600 0.051 0.000 1.049 420 K CA 0.696 57.002 56.287 0.033 0.000 0.936 420 K CB -0.106 32.396 32.500 0.003 0.000 0.722 420 K HN 0.307 nan 8.250 nan 0.000 0.446 421 I N 0.417 121.028 120.570 0.069 0.000 3.138 421 I HA 0.077 4.255 4.170 0.012 0.000 0.288 421 I C 0.648 176.844 176.117 0.132 0.000 1.148 421 I CA 0.182 61.514 61.300 0.054 0.000 1.315 421 I CB 0.076 38.086 38.000 0.015 0.000 1.426 421 I HN 0.247 nan 8.210 nan 0.000 0.615 422 H N -0.206 118.809 119.070 -0.092 0.000 2.837 422 H HA 0.024 4.588 4.556 0.012 0.000 0.255 422 H C -0.431 174.845 175.328 -0.086 0.000 1.434 422 H CA -0.540 55.429 56.048 -0.132 0.000 1.113 422 H CB 0.832 30.462 29.762 -0.219 0.000 1.757 422 H HN 0.451 nan 8.280 nan 0.000 0.469 423 Q N 1.071 120.842 119.800 -0.050 0.000 1.982 423 Q HA 0.197 4.544 4.340 0.012 0.000 0.705 423 Q C -1.548 174.475 176.000 0.039 0.000 0.979 423 Q CA 0.122 55.917 55.803 -0.014 0.000 0.728 423 Q CB -1.505 27.245 28.738 0.021 0.000 3.346 423 Q HN 0.301 nan 8.270 nan 0.000 0.253 424 P HA -0.096 nan 4.420 nan 0.000 0.226 424 P C -0.288 177.039 177.300 0.046 0.000 1.146 424 P CA 1.962 65.088 63.100 0.044 0.000 0.773 424 P CB 0.201 31.928 31.700 0.046 0.000 0.772 425 E N -3.383 116.857 120.200 0.066 0.000 3.324 425 E HA -0.147 4.210 4.350 0.012 0.000 0.134 425 E C -0.331 176.298 176.600 0.048 0.000 0.711 425 E CA 0.812 57.248 56.400 0.061 0.000 3.008 425 E CB -1.866 27.857 29.700 0.039 0.000 1.272 425 E HN 0.020 nan 8.360 nan 0.000 0.749 426 N N 1.445 120.168 118.700 0.037 0.000 2.556 426 N HA -0.135 4.613 4.740 0.012 0.000 0.288 426 N C -2.242 173.285 175.510 0.029 0.000 1.226 426 N CA 1.076 54.143 53.050 0.029 0.000 0.719 426 N CB -0.030 38.481 38.487 0.041 0.000 0.923 426 N HN 0.264 nan 8.380 nan 0.000 0.544 427 P HA -0.092 nan 4.420 nan 0.000 0.225 427 P C 0.743 178.079 177.300 0.061 0.000 1.148 427 P CA 0.986 64.112 63.100 0.043 0.000 0.779 427 P CB 0.288 32.009 31.700 0.034 0.000 0.780 428 Q N -2.049 117.785 119.800 0.057 0.000 2.280 428 Q HA 0.004 4.352 4.340 0.012 0.000 0.201 428 Q C 1.658 177.689 176.000 0.053 0.000 0.890 428 Q CA 0.080 55.916 55.803 0.054 0.000 0.947 428 Q CB -0.947 27.808 28.738 0.027 0.000 1.081 428 Q HN 0.495 nan 8.270 nan 0.000 0.502 429 H N -0.362 118.677 119.070 -0.052 0.000 2.321 429 H HA -0.202 4.362 4.556 0.013 0.000 0.295 429 H C 1.435 176.753 175.328 -0.016 0.000 1.102 429 H CA 1.730 57.708 56.048 -0.117 0.000 1.266 429 H CB 0.024 29.583 29.762 -0.338 0.000 1.363 429 H HN 0.267 nan 8.280 nan 0.000 0.492 430 F N 1.094 121.016 119.950 -0.047 0.000 2.102 430 F HA -0.148 4.386 4.527 0.013 0.000 0.298 430 F C 2.716 178.468 175.800 -0.079 0.000 1.105 430 F CA 1.573 59.537 58.000 -0.059 0.000 1.239 430 F CB -0.781 38.219 39.000 -0.000 0.000 0.991 430 F HN 0.205 nan 8.300 nan 0.000 0.474 431 A N -0.756 122.035 122.820 -0.048 0.000 1.978 431 A HA -0.218 4.109 4.320 0.012 0.000 0.220 431 A C 2.344 179.816 177.584 -0.186 0.000 1.170 431 A CA 1.791 53.744 52.037 -0.140 0.000 0.636 431 A CB -1.680 17.310 19.000 -0.018 0.000 0.810 431 A HN 0.570 nan 8.150 nan 0.000 0.448 432 C N -0.805 118.387 119.300 -0.180 0.000 2.446 432 C HA 0.000 4.468 4.460 0.012 0.000 0.277 432 C C 2.592 177.447 174.990 -0.226 0.000 1.275 432 C CA 0.817 59.727 59.018 -0.180 0.000 1.727 432 C CB -1.419 26.200 27.740 -0.202 0.000 2.010 432 C HN 0.627 nan 8.230 nan 0.000 0.486 433 L N 0.396 121.420 121.223 -0.332 0.000 2.083 433 L HA -0.157 4.191 4.340 0.012 0.000 0.209 433 L C 2.538 179.259 176.870 -0.248 0.000 1.083 433 L CA 1.387 56.054 54.840 -0.288 0.000 0.752 433 L CB -0.676 41.205 42.059 -0.296 0.000 0.899 433 L HN 0.409 nan 8.230 nan 0.000 0.433 434 L N -0.425 120.577 121.223 -0.369 0.000 2.046 434 L HA -0.134 4.214 4.340 0.012 0.000 0.208 434 L C 2.713 179.504 176.870 -0.131 0.000 1.077 434 L CA 1.399 56.067 54.840 -0.287 0.000 0.747 434 L CB -1.215 40.633 42.059 -0.353 0.000 0.896 434 L HN 0.314 nan 8.230 nan 0.000 0.432 435 G N -0.247 108.488 108.800 -0.110 0.000 2.440 435 G HA2 -0.231 3.737 3.960 0.012 0.000 0.218 435 G HA3 -0.231 3.737 3.960 0.012 0.000 0.218 435 G C 1.701 176.616 174.900 0.025 0.000 1.154 435 G CA 0.304 45.382 45.100 -0.038 0.000 0.767 435 G HN 0.158 nan 8.290 nan 0.000 0.552 436 R N 0.082 120.603 120.500 0.036 0.000 2.115 436 R HA 0.174 4.521 4.340 0.012 0.000 0.230 436 R C 2.580 179.015 176.300 0.225 0.000 1.111 436 R CA 0.261 56.470 56.100 0.182 0.000 0.976 436 R CB -0.980 29.399 30.300 0.131 0.000 0.870 436 R HN 0.390 nan 8.270 nan 0.000 0.445 437 L N 0.191 121.470 121.223 0.093 0.000 2.056 437 L HA -0.146 4.202 4.340 0.012 0.000 0.207 437 L C 2.070 178.972 176.870 0.053 0.000 1.078 437 L CA 1.522 56.407 54.840 0.075 0.000 0.749 437 L CB -0.675 41.393 42.059 0.014 0.000 0.901 437 L HN 0.186 nan 8.230 nan 0.000 0.433 438 T N -0.986 113.587 114.554 0.031 0.000 2.708 438 T HA -0.264 4.093 4.350 0.012 0.000 0.266 438 T C 1.753 176.467 174.700 0.023 0.000 1.037 438 T CA 1.617 63.726 62.100 0.016 0.000 1.146 438 T CB -0.139 68.732 68.868 0.005 0.000 0.865 438 T HN 0.372 nan 8.240 nan 0.000 0.435 439 E N 0.345 120.587 120.200 0.069 0.000 2.106 439 E HA -0.120 4.237 4.350 0.012 0.000 0.192 439 E C 2.149 178.756 176.600 0.012 0.000 0.984 439 E CA 0.636 57.082 56.400 0.077 0.000 0.806 439 E CB -0.159 29.678 29.700 0.228 0.000 0.750 439 E HN 0.245 nan 8.360 nan 0.000 0.458 440 L N 1.409 122.620 121.223 -0.019 0.000 2.079 440 L HA -0.151 4.196 4.340 0.012 0.000 0.210 440 L C 2.113 178.990 176.870 0.011 0.000 1.081 440 L CA 1.681 56.434 54.840 -0.145 0.000 0.752 440 L CB -0.263 41.767 42.059 -0.049 0.000 0.896 440 L HN 0.015 nan 8.230 nan 0.000 0.433 441 R N -1.096 119.395 120.500 -0.015 0.000 2.148 441 R HA -0.104 4.244 4.340 0.012 0.000 0.227 441 R C 2.081 178.300 176.300 -0.135 0.000 1.103 441 R CA 1.475 57.545 56.100 -0.049 0.000 0.983 441 R CB -0.790 29.487 30.300 -0.038 0.000 0.874 441 R HN 0.640 nan 8.270 nan 0.000 0.451 442 T N -1.656 112.783 114.554 -0.193 0.000 2.929 442 T HA -0.099 4.259 4.350 0.012 0.000 0.271 442 T C 1.501 175.749 174.700 -0.754 0.000 1.085 442 T CA 0.868 62.720 62.100 -0.414 0.000 1.125 442 T CB -0.321 68.251 68.868 -0.495 0.000 0.874 442 T HN 0.106 nan 8.240 nan 0.000 0.494 443 F N 2.289 121.929 119.950 -0.516 0.000 2.451 443 F HA 0.075 4.609 4.527 0.012 0.000 0.299 443 F C 2.421 178.009 175.800 -0.354 0.000 1.101 443 F CA 0.391 58.071 58.000 -0.533 0.000 1.436 443 F CB -0.603 37.974 39.000 -0.705 0.000 1.074 443 F HN 0.176 nan 8.300 nan 0.000 0.553 444 N N -0.439 118.128 118.700 -0.222 0.000 2.166 444 N HA -0.176 4.571 4.740 0.012 0.000 0.186 444 N C 1.763 177.078 175.510 -0.325 0.000 1.019 444 N CA 1.274 54.177 53.050 -0.245 0.000 0.856 444 N CB -0.492 37.784 38.487 -0.352 0.000 0.993 444 N HN 0.379 nan 8.380 nan 0.000 0.426 445 H N 0.167 119.080 119.070 -0.262 0.000 2.333 445 H HA 0.003 4.566 4.556 0.011 0.000 0.302 445 H C 1.807 176.948 175.328 -0.312 0.000 1.075 445 H CA 0.955 56.840 56.048 -0.271 0.000 1.348 445 H CB -0.368 29.214 29.762 -0.300 0.000 1.393 445 H HN 0.356 nan 8.280 nan 0.000 0.509 446 H N -0.174 118.716 119.070 -0.299 0.000 2.352 446 H HA -0.126 4.437 4.556 0.012 0.000 0.299 446 H C 2.377 177.351 175.328 -0.590 0.000 1.097 446 H CA 1.605 57.277 56.048 -0.626 0.000 1.311 446 H CB -0.672 28.729 29.762 -0.602 0.000 1.377 446 H HN 0.520 nan 8.280 nan 0.000 0.504 447 H N 0.580 119.502 119.070 -0.247 0.000 2.389 447 H HA 0.029 4.592 4.556 0.012 0.000 0.299 447 H C 2.192 177.348 175.328 -0.286 0.000 1.081 447 H CA 1.490 57.422 56.048 -0.194 0.000 1.345 447 H CB 0.010 29.735 29.762 -0.061 0.000 1.393 447 H HN 0.312 nan 8.280 nan 0.000 0.520 448 A N 0.893 123.589 122.820 -0.207 0.000 1.902 448 A HA -0.163 4.165 4.320 0.012 0.000 0.217 448 A C 2.237 179.672 177.584 -0.248 0.000 1.181 448 A CA 1.703 53.619 52.037 -0.202 0.000 0.623 448 A CB -0.284 18.660 19.000 -0.093 0.000 0.818 448 A HN 0.526 nan 8.150 nan 0.000 0.443 449 E N -0.428 119.583 120.200 -0.316 0.000 2.072 449 E HA -0.164 4.194 4.350 0.012 0.000 0.191 449 E C 2.045 178.404 176.600 -0.400 0.000 0.985 449 E CA 1.351 57.557 56.400 -0.323 0.000 0.801 449 E CB -0.398 29.035 29.700 -0.446 0.000 0.750 449 E HN 0.732 nan 8.360 nan 0.000 0.452 450 M N 0.118 119.350 119.600 -0.613 0.000 2.117 450 M HA -0.162 4.325 4.480 0.012 0.000 0.262 450 M C 2.132 178.071 176.300 -0.602 0.000 1.065 450 M CA 0.967 55.797 55.300 -0.784 0.000 1.114 450 M CB -0.186 31.799 32.600 -1.025 0.000 1.361 450 M HN 0.043 nan 8.290 nan 0.000 0.408 451 L N -0.181 120.840 121.223 -0.337 0.000 2.083 451 L HA -0.136 4.211 4.340 0.012 0.000 0.209 451 L C 2.320 179.235 176.870 0.075 0.000 1.083 451 L CA 1.894 56.755 54.840 0.034 0.000 0.752 451 L CB -0.806 41.142 42.059 -0.185 0.000 0.899 451 L HN 0.361 nan 8.230 nan 0.000 0.433 452 M N -1.897 117.674 119.600 -0.048 0.000 2.086 452 M HA -0.219 4.268 4.480 0.012 0.000 0.261 452 M C 2.504 178.825 176.300 0.035 0.000 1.067 452 M CA 2.011 57.312 55.300 0.003 0.000 1.116 452 M CB -0.472 32.111 32.600 -0.027 0.000 1.348 452 M HN 0.284 nan 8.290 nan 0.000 0.407 453 S N -0.454 115.224 115.700 -0.038 0.000 2.387 453 S HA -0.129 4.348 4.470 0.012 0.000 0.226 453 S C 1.662 176.320 174.600 0.097 0.000 1.026 453 S CA 0.784 58.970 58.200 -0.024 0.000 0.972 453 S CB -0.240 62.886 63.200 -0.122 0.000 0.814 453 S HN 0.538 nan 8.310 nan 0.000 0.477 454 W N 1.961 123.291 121.300 0.049 0.000 2.388 454 W HA 0.105 4.771 4.660 0.010 0.000 0.294 454 W C 2.389 179.009 176.519 0.170 0.000 1.212 454 W CA 0.456 57.822 57.345 0.036 0.000 1.271 454 W CB -0.870 28.588 29.460 -0.003 0.000 1.126 454 W HN 0.311 nan 8.180 nan 0.000 0.535 455 R N 0.177 120.917 120.500 0.400 0.000 2.073 455 R HA -0.118 4.229 4.340 0.012 0.000 0.234 455 R C 2.221 178.629 176.300 0.179 0.000 1.134 455 R CA 1.166 57.440 56.100 0.290 0.000 0.952 455 R CB -1.730 28.700 30.300 0.215 0.000 0.850 455 R HN 0.139 nan 8.270 nan 0.000 0.433 456 V N 1.858 121.858 119.914 0.144 0.000 2.913 456 V HA -0.071 4.056 4.120 0.012 0.000 0.260 456 V C 0.703 176.844 176.094 0.077 0.000 1.098 456 V CA 1.454 63.809 62.300 0.091 0.000 1.121 456 V CB -0.338 31.524 31.823 0.066 0.000 0.714 456 V HN 0.310 nan 8.190 nan 0.000 0.487 457 N N 0.688 119.464 118.700 0.127 0.000 2.276 457 N HA 0.061 4.808 4.740 0.012 0.000 0.212 457 N C -0.247 175.177 175.510 -0.143 0.000 1.127 457 N CA 0.634 53.716 53.050 0.053 0.000 0.834 457 N CB 0.130 38.731 38.487 0.191 0.000 1.014 457 N HN 0.490 nan 8.380 nan 0.000 0.491 458 D N 0.771 121.135 120.400 -0.061 0.000 2.772 458 D HA -0.172 4.475 4.640 0.012 0.000 0.233 458 D C -0.236 175.904 176.300 -0.267 0.000 1.143 458 D CA 0.983 54.908 54.000 -0.125 0.000 0.700 458 D CB -1.731 38.984 40.800 -0.141 0.000 1.076 458 D HN 0.487 nan 8.370 nan 0.000 0.430 459 H N 0.513 119.452 119.070 -0.218 0.000 2.525 459 H HA 0.341 4.904 4.556 0.012 0.000 0.339 459 H C 0.911 176.007 175.328 -0.387 0.000 1.109 459 H CA 0.107 55.817 56.048 -0.563 0.000 1.352 459 H CB 1.634 30.625 29.762 -1.286 0.000 1.461 459 H HN -0.040 nan 8.280 nan 0.000 0.533 460 K N 3.282 123.552 120.400 -0.216 0.000 2.244 460 K HA 0.286 4.613 4.320 0.012 0.000 0.260 460 K C -1.148 175.399 176.600 -0.087 0.000 0.951 460 K CA -0.536 55.731 56.287 -0.033 0.000 0.826 460 K CB 0.830 33.343 32.500 0.022 0.000 1.108 460 K HN 0.255 nan 8.250 nan 0.000 0.433 461 F N 0.502 120.580 119.950 0.214 0.000 2.497 461 F HA 0.249 4.784 4.527 0.014 0.000 0.331 461 F C 1.145 177.007 175.800 0.102 0.000 1.060 461 F CA -0.574 57.541 58.000 0.192 0.000 0.989 461 F CB 1.334 40.477 39.000 0.238 0.000 1.245 461 F HN 0.484 nan 8.300 nan 0.000 0.486 462 T N -1.360 113.335 114.554 0.234 0.000 2.828 462 T HA 0.202 4.559 4.350 0.012 0.000 0.290 462 T C -2.086 172.682 174.700 0.113 0.000 1.019 462 T CA -1.443 60.727 62.100 0.117 0.000 1.031 462 T CB 1.088 69.986 68.868 0.050 0.000 1.001 462 T HN 0.252 nan 8.240 nan 0.000 0.531 463 P HA -0.075 nan 4.420 nan 0.000 0.215 463 P C 1.749 179.051 177.300 0.003 0.000 1.157 463 P CA 0.377 63.500 63.100 0.039 0.000 0.868 463 P CB -0.093 31.617 31.700 0.018 0.000 0.788 464 L N -0.783 120.426 121.223 -0.023 0.000 2.012 464 L HA -0.165 4.182 4.340 0.012 0.000 0.210 464 L C 2.197 178.981 176.870 -0.142 0.000 1.073 464 L CA 1.858 56.652 54.840 -0.078 0.000 0.748 464 L CB -1.393 40.615 42.059 -0.085 0.000 0.891 464 L HN -0.120 nan 8.230 nan 0.000 0.431 465 L N -1.765 119.386 121.223 -0.119 0.000 2.083 465 L HA -0.267 4.081 4.340 0.012 0.000 0.209 465 L C 2.633 179.432 176.870 -0.119 0.000 1.083 465 L CA 1.179 55.878 54.840 -0.234 0.000 0.752 465 L CB -0.884 41.198 42.059 0.039 0.000 0.899 465 L HN 0.394 nan 8.230 nan 0.000 0.433 466 C N 0.072 119.384 119.300 0.021 0.000 2.413 466 C HA -0.155 4.312 4.460 0.012 0.000 0.276 466 C C 2.711 177.701 174.990 0.000 0.000 1.248 466 C CA 0.797 59.842 59.018 0.045 0.000 1.742 466 C CB -0.650 27.144 27.740 0.089 0.000 2.017 466 C HN 0.513 nan 8.230 nan 0.000 0.481 467 E N 0.361 120.536 120.200 -0.042 0.000 2.031 467 E HA -0.195 4.162 4.350 0.012 0.000 0.193 467 E C 1.961 178.513 176.600 -0.079 0.000 0.994 467 E CA 1.312 57.682 56.400 -0.051 0.000 0.800 467 E CB -0.223 29.436 29.700 -0.068 0.000 0.752 467 E HN 0.623 nan 8.360 nan 0.000 0.447 468 I N -0.044 120.404 120.570 -0.203 0.000 2.208 468 I HA -0.247 3.931 4.170 0.012 0.000 0.245 468 I C 1.419 177.424 176.117 -0.187 0.000 1.097 468 I CA 0.973 62.081 61.300 -0.320 0.000 1.363 468 I CB -0.030 37.578 38.000 -0.653 0.000 1.051 468 I HN 0.246 nan 8.210 nan 0.000 0.413 469 W N 1.390 122.705 121.300 0.024 0.000 3.067 469 W HA 0.178 4.843 4.660 0.009 0.000 0.417 469 W C -0.027 176.494 176.519 0.003 0.000 1.029 469 W CA -0.695 56.665 57.345 0.026 0.000 1.992 469 W CB -0.957 28.519 29.460 0.026 0.000 1.122 469 W HN 0.188 nan 8.180 nan 0.000 0.681 470 D N 0.680 121.179 120.400 0.165 0.000 2.755 470 D HA -0.166 4.482 4.640 0.012 0.000 0.227 470 D C 0.480 176.837 176.300 0.094 0.000 1.211 470 D CA 0.704 54.769 54.000 0.109 0.000 0.663 470 D CB -1.577 39.291 40.800 0.112 0.000 0.983 470 D HN -0.048 nan 8.370 nan 0.000 0.407 471 V N 0.000 119.960 119.914 0.077 0.000 2.409 471 V HA 0.000 4.127 4.120 0.012 0.000 0.244 471 V CA 0.000 62.331 62.300 0.052 0.000 1.235 471 V CB 0.000 31.812 31.823 -0.019 0.000 1.184 471 V HN 0.000 nan 8.190 nan 0.000 0.556