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 2odv_1_A DATA FIRST_RESID 303 DATA SEQUENCE ELQLRWQEYR ELVLLLLQWM RHHTAAFEEX RFPSSFEEIE ILWSQFLKFK DATA SEQUENCE EMELPAKEAD KNRSKGIYQS LEGAVQAGQL KVPPGYHPLD VEKEWGKLHV DATA SEQUENCE AILEREKQLR SEFERLEALQ RIVTKLQMEA GLAEEQLNQA DALLQSDVRL DATA SEQUENCE LAAGKVPQRA GEVERDLDKA DSMIRLLFND VQTLKDGRHP QGEQMYRRVY DATA SEQUENCE RLHKRLVAIR TEYNLRLK 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 303 E HA 0.000 nan 4.350 nan 0.000 0.291 303 E C 0.000 176.618 176.600 0.030 0.000 1.382 303 E CA 0.000 56.413 56.400 0.021 0.000 0.976 303 E CB 0.000 29.704 29.700 0.006 0.000 0.812 304 L N 0.438 121.669 121.223 0.013 0.000 2.012 304 L HA -0.219 4.124 4.340 0.005 0.000 0.210 304 L C 2.489 179.404 176.870 0.076 0.000 1.073 304 L CA 2.269 57.113 54.840 0.007 0.000 0.748 304 L CB -0.174 41.858 42.059 -0.045 0.000 0.891 304 L HN 0.398 nan 8.230 nan 0.000 0.431 305 Q N -0.449 119.400 119.800 0.082 0.000 2.135 305 Q HA -0.234 4.109 4.340 0.005 0.000 0.204 305 Q C 1.905 178.003 176.000 0.164 0.000 0.981 305 Q CA 1.875 57.765 55.803 0.146 0.000 0.856 305 Q CB -0.451 28.345 28.738 0.096 0.000 0.902 305 Q HN 0.503 nan 8.270 nan 0.000 0.425 306 L N 0.388 121.677 121.223 0.109 0.000 1.943 306 L HA -0.211 4.132 4.340 0.005 0.000 0.215 306 L C 2.051 179.002 176.870 0.134 0.000 1.074 306 L CA 1.985 56.882 54.840 0.095 0.000 0.759 306 L CB -0.529 41.567 42.059 0.062 0.000 0.888 306 L HN 0.119 nan 8.230 nan 0.000 0.433 307 R N -1.258 119.326 120.500 0.140 0.000 2.105 307 R HA -0.256 4.087 4.340 0.005 0.000 0.239 307 R C 2.271 178.757 176.300 0.309 0.000 1.135 307 R CA 2.046 58.249 56.100 0.172 0.000 0.967 307 R CB -0.942 29.428 30.300 0.117 0.000 0.861 307 R HN 0.662 nan 8.270 nan 0.000 0.442 308 W N 2.158 123.490 121.300 0.053 0.000 2.335 308 W HA -0.324 4.339 4.660 0.004 0.000 0.311 308 W C 2.323 178.918 176.519 0.128 0.000 1.213 308 W CA 1.527 58.923 57.345 0.086 0.000 1.274 308 W CB -0.042 29.438 29.460 0.034 0.000 1.148 308 W HN 0.226 nan 8.180 nan 0.000 0.498 309 Q N 0.668 120.554 119.800 0.143 0.000 2.002 309 Q HA -0.303 4.040 4.340 0.005 0.000 0.204 309 Q C 2.045 178.037 176.000 -0.014 0.000 0.988 309 Q CA 2.557 58.345 55.803 -0.025 0.000 0.843 309 Q CB -0.577 28.175 28.738 0.025 0.000 0.908 309 Q HN 0.296 nan 8.270 nan 0.000 0.420 310 E N -0.784 119.452 120.200 0.061 0.000 2.070 310 E HA -0.257 4.096 4.350 0.005 0.000 0.197 310 E C 1.791 178.431 176.600 0.066 0.000 1.004 310 E CA 1.520 57.953 56.400 0.055 0.000 0.805 310 E CB -0.319 29.430 29.700 0.082 0.000 0.744 310 E HN 0.484 nan 8.360 nan 0.000 0.451 311 Y N 1.151 121.472 120.300 0.035 0.000 2.165 311 Y HA -0.233 4.319 4.550 0.004 0.000 0.286 311 Y C 2.165 178.053 175.900 -0.020 0.000 1.155 311 Y CA 1.774 59.910 58.100 0.061 0.000 1.164 311 Y CB 0.032 38.621 38.460 0.214 0.000 0.978 311 Y HN -0.145 nan 8.280 nan 0.000 0.513 312 R N 0.058 120.468 120.500 -0.151 0.000 2.062 312 R HA -0.118 4.225 4.340 0.005 0.000 0.229 312 R C 2.257 178.488 176.300 -0.116 0.000 1.128 312 R CA 1.432 57.404 56.100 -0.215 0.000 0.960 312 R CB -0.257 29.771 30.300 -0.454 0.000 0.855 312 R HN 0.366 nan 8.270 nan 0.000 0.432 313 E N 1.073 121.204 120.200 -0.115 0.000 2.048 313 E HA -0.270 4.083 4.350 0.005 0.000 0.202 313 E C 2.117 178.661 176.600 -0.094 0.000 1.021 313 E CA 1.168 57.523 56.400 -0.076 0.000 0.825 313 E CB -0.432 29.233 29.700 -0.059 0.000 0.756 313 E HN 0.331 nan 8.360 nan 0.000 0.454 314 L N 0.740 121.885 121.223 -0.131 0.000 2.013 314 L HA -0.215 4.128 4.340 0.005 0.000 0.212 314 L C 2.575 179.314 176.870 -0.217 0.000 1.073 314 L CA 1.307 56.050 54.840 -0.162 0.000 0.753 314 L CB -0.282 41.674 42.059 -0.172 0.000 0.890 314 L HN 0.035 nan 8.230 nan 0.000 0.432 315 V N -0.385 119.323 119.914 -0.344 0.000 2.488 315 V HA -0.269 3.853 4.120 0.005 0.000 0.246 315 V C 2.264 178.146 176.094 -0.354 0.000 1.046 315 V CA 1.225 63.270 62.300 -0.424 0.000 1.053 315 V CB -0.024 31.382 31.823 -0.696 0.000 0.679 315 V HN 0.387 nan 8.190 nan 0.000 0.458 316 L N -0.470 120.631 121.223 -0.202 0.000 2.012 316 L HA -0.221 4.122 4.340 0.005 0.000 0.210 316 L C 2.316 179.158 176.870 -0.046 0.000 1.073 316 L CA 1.929 56.727 54.840 -0.072 0.000 0.748 316 L CB -0.151 41.966 42.059 0.098 0.000 0.891 316 L HN 0.254 nan 8.230 nan 0.000 0.431 317 L N -0.840 120.359 121.223 -0.039 0.000 2.141 317 L HA -0.241 4.102 4.340 0.005 0.000 0.209 317 L C 2.474 179.379 176.870 0.058 0.000 1.094 317 L CA 0.931 55.775 54.840 0.007 0.000 0.763 317 L CB -0.407 41.640 42.059 -0.021 0.000 0.908 317 L HN 0.335 nan 8.230 nan 0.000 0.437 318 L N -0.520 120.706 121.223 0.006 0.000 2.027 318 L HA -0.228 4.115 4.340 0.005 0.000 0.206 318 L C 2.505 179.492 176.870 0.195 0.000 1.074 318 L CA 1.351 56.244 54.840 0.089 0.000 0.745 318 L CB -0.179 41.872 42.059 -0.013 0.000 0.898 318 L HN 0.250 nan 8.230 nan 0.000 0.433 319 L N -0.847 120.406 121.223 0.049 0.000 2.046 319 L HA -0.280 4.062 4.340 0.005 0.000 0.208 319 L C 2.627 179.564 176.870 0.112 0.000 1.077 319 L CA 1.313 56.181 54.840 0.046 0.000 0.747 319 L CB -0.493 41.496 42.059 -0.116 0.000 0.896 319 L HN 0.398 nan 8.230 nan 0.000 0.432 320 Q N -0.600 119.267 119.800 0.112 0.000 2.050 320 Q HA -0.281 4.061 4.340 0.005 0.000 0.202 320 Q C 2.163 178.293 176.000 0.217 0.000 0.980 320 Q CA 2.222 58.104 55.803 0.132 0.000 0.840 320 Q CB -0.304 28.497 28.738 0.106 0.000 0.898 320 Q HN 0.520 nan 8.270 nan 0.000 0.424 321 W N 0.779 122.135 121.300 0.094 0.000 2.335 321 W HA -0.208 4.454 4.660 0.004 0.000 0.311 321 W C 1.922 178.615 176.519 0.290 0.000 1.213 321 W CA 1.883 59.343 57.345 0.192 0.000 1.274 321 W CB -0.194 29.377 29.460 0.184 0.000 1.148 321 W HN 0.146 nan 8.180 nan 0.000 0.498 322 M N 0.169 120.009 119.600 0.400 0.000 2.117 322 M HA -0.210 4.273 4.480 0.005 0.000 0.262 322 M C 2.134 178.452 176.300 0.030 0.000 1.065 322 M CA 1.927 57.334 55.300 0.177 0.000 1.114 322 M CB -0.604 32.179 32.600 0.306 0.000 1.361 322 M HN -0.009 nan 8.290 nan 0.000 0.408 323 R N -1.147 119.387 120.500 0.057 0.000 2.075 323 R HA -0.151 4.192 4.340 0.005 0.000 0.232 323 R C 2.126 178.380 176.300 -0.075 0.000 1.126 323 R CA 1.625 57.726 56.100 0.001 0.000 0.963 323 R CB -0.785 29.528 30.300 0.022 0.000 0.858 323 R HN 0.475 nan 8.270 nan 0.000 0.435 324 H N 0.167 119.127 119.070 -0.183 0.000 2.352 324 H HA -0.132 4.426 4.556 0.004 0.000 0.299 324 H C 1.632 176.643 175.328 -0.529 0.000 1.097 324 H CA 2.051 57.897 56.048 -0.336 0.000 1.311 324 H CB 0.056 29.590 29.762 -0.379 0.000 1.377 324 H HN 0.310 nan 8.280 nan 0.000 0.504 325 H N -1.648 117.217 119.070 -0.343 0.000 2.448 325 H HA 0.017 4.576 4.556 0.005 0.000 0.292 325 H C 2.154 177.171 175.328 -0.520 0.000 1.035 325 H CA 1.395 57.072 56.048 -0.618 0.000 1.349 325 H CB 0.255 29.472 29.762 -0.909 0.000 1.425 325 H HN 0.300 nan 8.280 nan 0.000 0.539 326 T N 0.197 114.662 114.554 -0.149 0.000 2.720 326 T HA -0.204 4.149 4.350 0.005 0.000 0.268 326 T C 2.321 176.974 174.700 -0.079 0.000 1.037 326 T CA 1.253 63.342 62.100 -0.018 0.000 1.144 326 T CB -0.414 68.450 68.868 -0.007 0.000 0.864 326 T HN 0.484 nan 8.240 nan 0.000 0.444 327 A N 1.233 123.941 122.820 -0.188 0.000 1.930 327 A HA 0.277 4.599 4.320 0.005 0.000 0.217 327 A C 2.627 180.055 177.584 -0.260 0.000 1.175 327 A CA 1.591 53.507 52.037 -0.202 0.000 0.627 327 A CB -0.966 17.892 19.000 -0.236 0.000 0.815 327 A HN 0.497 nan 8.150 nan 0.000 0.443 328 A N -0.975 121.590 122.820 -0.425 0.000 1.933 328 A HA 0.018 4.341 4.320 0.005 0.000 0.218 328 A C 1.858 179.232 177.584 -0.351 0.000 1.175 328 A CA 1.482 53.238 52.037 -0.468 0.000 0.628 328 A CB -0.695 17.905 19.000 -0.666 0.000 0.814 328 A HN 0.435 nan 8.150 nan 0.000 0.444 329 F N 0.147 119.985 119.950 -0.187 0.000 2.186 329 F HA -0.053 4.477 4.527 0.005 0.000 0.299 329 F C 2.321 178.051 175.800 -0.116 0.000 1.090 329 F CA 1.149 59.065 58.000 -0.140 0.000 1.307 329 F CB -0.591 38.330 39.000 -0.132 0.000 1.019 329 F HN 0.291 nan 8.300 nan 0.000 0.489 330 E N 0.362 120.589 120.200 0.045 0.000 2.267 330 E HA -0.194 4.159 4.350 0.005 0.000 0.197 330 E C 1.081 177.664 176.600 -0.028 0.000 0.998 330 E CA 0.565 56.962 56.400 -0.005 0.000 0.830 330 E CB -0.052 29.628 29.700 -0.035 0.000 0.751 330 E HN 0.525 nan 8.360 nan 0.000 0.491 334 F N 1.878 121.811 119.950 -0.028 0.000 2.420 334 F HA 0.796 5.326 4.527 0.005 0.000 0.352 334 F C -1.648 174.124 175.800 -0.047 0.000 1.108 334 F CA -2.870 55.108 58.000 -0.037 0.000 1.162 334 F CB 0.549 39.523 39.000 -0.045 0.000 1.118 334 F HN 0.360 nan 8.300 nan 0.000 0.510 335 P HA 0.192 nan 4.420 nan 0.000 0.271 335 P C 0.548 177.775 177.300 -0.122 0.000 1.216 335 P CA 0.520 63.577 63.100 -0.073 0.000 0.771 335 P CB 1.455 33.112 31.700 -0.072 0.000 0.864 336 S N 0.611 116.239 115.700 -0.120 0.000 2.548 336 S HA 0.133 4.606 4.470 0.005 0.000 0.215 336 S C 0.738 175.199 174.600 -0.231 0.000 0.976 336 S CA 0.030 58.131 58.200 -0.165 0.000 0.908 336 S CB -0.391 62.731 63.200 -0.130 0.000 0.781 336 S HN 0.671 nan 8.310 nan 0.000 0.519 337 S N -0.799 114.777 115.700 -0.206 0.000 2.607 337 S HA 0.657 5.130 4.470 0.005 0.000 0.273 337 S C -0.048 174.426 174.600 -0.210 0.000 1.148 337 S CA -0.832 57.240 58.200 -0.213 0.000 0.833 337 S CB 0.075 63.225 63.200 -0.082 0.000 1.130 337 S HN -0.041 nan 8.310 nan 0.000 0.470 338 F N 1.258 121.140 119.950 -0.115 0.000 2.171 338 F HA 0.028 4.557 4.527 0.004 0.000 0.300 338 F C 2.709 178.503 175.800 -0.009 0.000 1.090 338 F CA 1.798 59.737 58.000 -0.103 0.000 1.293 338 F CB -0.270 38.650 39.000 -0.133 0.000 1.013 338 F HN 0.901 nan 8.300 nan 0.000 0.486 339 E N 0.790 121.095 120.200 0.175 0.000 2.070 339 E HA -0.268 4.085 4.350 0.005 0.000 0.197 339 E C 1.919 178.582 176.600 0.105 0.000 1.004 339 E CA 1.908 58.382 56.400 0.124 0.000 0.805 339 E CB -0.138 29.610 29.700 0.081 0.000 0.744 339 E HN 0.545 nan 8.360 nan 0.000 0.451 340 E N 0.371 120.607 120.200 0.061 0.000 2.047 340 E HA -0.168 4.185 4.350 0.005 0.000 0.191 340 E C 2.306 178.960 176.600 0.090 0.000 0.987 340 E CA 1.071 57.502 56.400 0.052 0.000 0.799 340 E CB -0.200 29.502 29.700 0.004 0.000 0.752 340 E HN 0.337 nan 8.360 nan 0.000 0.449 341 I N 1.537 122.159 120.570 0.087 0.000 2.286 341 I HA -0.274 3.899 4.170 0.005 0.000 0.248 341 I C 1.876 178.159 176.117 0.275 0.000 1.115 341 I CA 1.412 62.807 61.300 0.158 0.000 1.392 341 I CB 0.087 38.166 38.000 0.132 0.000 1.065 341 I HN 0.061 nan 8.210 nan 0.000 0.418 342 E N 0.478 120.845 120.200 0.279 0.000 2.118 342 E HA -0.232 4.121 4.350 0.005 0.000 0.195 342 E C 2.159 178.928 176.600 0.281 0.000 0.992 342 E CA 1.404 57.988 56.400 0.306 0.000 0.804 342 E CB -0.055 29.794 29.700 0.247 0.000 0.741 342 E HN 0.477 nan 8.360 nan 0.000 0.458 343 I N 0.740 121.433 120.570 0.205 0.000 2.286 343 I HA -0.212 3.961 4.170 0.005 0.000 0.245 343 I C 2.359 178.588 176.117 0.188 0.000 1.104 343 I CA 1.134 62.535 61.300 0.167 0.000 1.397 343 I CB -0.806 37.262 38.000 0.114 0.000 1.072 343 I HN 0.187 nan 8.210 nan 0.000 0.417 344 L N -0.497 120.846 121.223 0.199 0.000 2.046 344 L HA -0.252 4.090 4.340 0.005 0.000 0.208 344 L C 2.641 179.690 176.870 0.299 0.000 1.077 344 L CA 1.569 56.533 54.840 0.207 0.000 0.747 344 L CB -0.609 41.557 42.059 0.178 0.000 0.896 344 L HN 0.472 nan 8.230 nan 0.000 0.432 345 W N 0.312 121.709 121.300 0.162 0.000 2.379 345 W HA -0.236 4.426 4.660 0.004 0.000 0.307 345 W C 2.684 179.344 176.519 0.236 0.000 1.200 345 W CA 1.701 59.168 57.345 0.203 0.000 1.297 345 W CB -0.183 29.371 29.460 0.157 0.000 1.140 345 W HN 0.154 nan 8.180 nan 0.000 0.507 346 S N 0.683 116.520 115.700 0.228 0.000 2.359 346 S HA -0.310 4.163 4.470 0.005 0.000 0.223 346 S C 1.828 176.444 174.600 0.026 0.000 1.039 346 S CA 2.164 60.414 58.200 0.083 0.000 1.042 346 S CB -0.534 62.752 63.200 0.144 0.000 0.915 346 S HN 0.443 nan 8.310 nan 0.000 0.439 347 Q N -0.881 118.976 119.800 0.095 0.000 2.096 347 Q HA -0.162 4.181 4.340 0.005 0.000 0.204 347 Q C 1.945 178.017 176.000 0.120 0.000 0.982 347 Q CA 1.878 57.742 55.803 0.101 0.000 0.850 347 Q CB -0.374 28.433 28.738 0.116 0.000 0.901 347 Q HN 0.684 nan 8.270 nan 0.000 0.422 348 F N 1.277 121.212 119.950 -0.025 0.000 2.069 348 F HA -0.211 4.318 4.527 0.004 0.000 0.298 348 F C 1.856 177.583 175.800 -0.121 0.000 1.113 348 F CA 1.335 59.314 58.000 -0.035 0.000 1.214 348 F CB -0.264 38.657 39.000 -0.132 0.000 0.978 348 F HN -0.027 nan 8.300 nan 0.000 0.474 349 L N -0.161 120.787 121.223 -0.459 0.000 2.083 349 L HA -0.233 4.110 4.340 0.005 0.000 0.209 349 L C 2.434 179.132 176.870 -0.285 0.000 1.083 349 L CA 1.558 56.091 54.840 -0.511 0.000 0.752 349 L CB -0.695 41.080 42.059 -0.473 0.000 0.899 349 L HN 0.159 nan 8.230 nan 0.000 0.433 350 K N -0.503 119.809 120.400 -0.146 0.000 2.026 350 K HA -0.217 4.106 4.320 0.005 0.000 0.208 350 K C 1.951 178.522 176.600 -0.048 0.000 1.048 350 K CA 1.547 57.797 56.287 -0.063 0.000 0.929 350 K CB -0.278 32.225 32.500 0.005 0.000 0.713 350 K HN 0.045 nan 8.250 nan 0.000 0.439 351 F N 2.105 121.958 119.950 -0.161 0.000 2.069 351 F HA -0.249 4.281 4.527 0.005 0.000 0.298 351 F C 2.211 177.902 175.800 -0.183 0.000 1.113 351 F CA 1.769 59.686 58.000 -0.139 0.000 1.214 351 F CB -0.198 38.732 39.000 -0.117 0.000 0.978 351 F HN -0.133 nan 8.300 nan 0.000 0.474 352 K N 0.054 120.252 120.400 -0.337 0.000 2.057 352 K HA -0.193 4.130 4.320 0.005 0.000 0.207 352 K C 1.733 178.142 176.600 -0.319 0.000 1.049 352 K CA 2.082 58.113 56.287 -0.426 0.000 0.931 352 K CB -0.193 31.926 32.500 -0.635 0.000 0.714 352 K HN 0.480 nan 8.250 nan 0.000 0.440 353 E N -1.029 119.015 120.200 -0.259 0.000 2.389 353 E HA 0.026 4.378 4.350 0.005 0.000 0.199 353 E C 1.785 178.298 176.600 -0.145 0.000 0.978 353 E CA 0.231 56.529 56.400 -0.170 0.000 0.912 353 E CB 0.428 30.049 29.700 -0.133 0.000 0.907 353 E HN 0.320 nan 8.360 nan 0.000 0.494 354 M N -0.043 119.461 119.600 -0.160 0.000 2.838 354 M HA 0.148 4.631 4.480 0.005 0.000 0.251 354 M C 1.741 177.952 176.300 -0.149 0.000 1.393 354 M CA 0.761 55.988 55.300 -0.121 0.000 1.196 354 M CB -0.016 32.539 32.600 -0.074 0.000 1.276 354 M HN -0.006 nan 8.290 nan 0.000 0.541 355 E N 0.789 120.863 120.200 -0.210 0.000 2.075 355 E HA -0.055 4.298 4.350 0.005 0.000 0.190 355 E C 2.006 178.420 176.600 -0.310 0.000 0.969 355 E CA 0.539 56.812 56.400 -0.211 0.000 0.815 355 E CB 0.104 29.745 29.700 -0.098 0.000 0.776 355 E HN 0.151 nan 8.360 nan 0.000 0.457 356 L N 1.858 122.819 121.223 -0.438 0.000 1.990 356 L HA -0.139 4.203 4.340 0.005 0.000 0.213 356 L C -1.032 175.797 176.870 -0.067 0.000 1.072 356 L CA 2.152 56.846 54.840 -0.243 0.000 0.755 356 L CB -1.037 40.821 42.059 -0.334 0.000 0.889 356 L HN 0.020 nan 8.230 nan 0.000 0.432 357 P HA -0.157 nan 4.420 nan 0.000 0.218 357 P C 1.421 178.659 177.300 -0.103 0.000 1.148 357 P CA 1.863 64.930 63.100 -0.055 0.000 0.822 357 P CB -0.233 31.426 31.700 -0.069 0.000 0.784 358 A N -0.263 122.460 122.820 -0.161 0.000 1.930 358 A HA -0.169 4.154 4.320 0.005 0.000 0.217 358 A C 2.086 179.518 177.584 -0.253 0.000 1.175 358 A CA 1.457 53.378 52.037 -0.194 0.000 0.627 358 A CB -0.769 18.106 19.000 -0.209 0.000 0.815 358 A HN 0.029 nan 8.150 nan 0.000 0.443 359 K N -0.157 120.039 120.400 -0.339 0.000 2.155 359 K HA -0.064 4.259 4.320 0.005 0.000 0.203 359 K C 1.824 178.288 176.600 -0.227 0.000 1.052 359 K CA 1.160 57.210 56.287 -0.395 0.000 0.948 359 K CB -0.368 31.623 32.500 -0.848 0.000 0.728 359 K HN 0.727 nan 8.250 nan 0.000 0.448 360 E N 0.828 120.952 120.200 -0.128 0.000 2.085 360 E HA -0.180 4.173 4.350 0.005 0.000 0.194 360 E C 1.880 178.291 176.600 -0.316 0.000 0.994 360 E CA 1.143 57.321 56.400 -0.370 0.000 0.801 360 E CB 0.031 29.665 29.700 -0.111 0.000 0.743 360 E HN 0.242 nan 8.360 nan 0.000 0.453 361 A N 1.486 124.184 122.820 -0.202 0.000 1.883 361 A HA -0.245 4.078 4.320 0.005 0.000 0.217 361 A C 1.809 179.290 177.584 -0.171 0.000 1.186 361 A CA 2.032 53.969 52.037 -0.166 0.000 0.624 361 A CB -0.597 18.326 19.000 -0.128 0.000 0.822 361 A HN 0.262 nan 8.150 nan 0.000 0.444 362 D N -0.504 119.781 120.400 -0.190 0.000 2.123 362 D HA -0.170 4.473 4.640 0.005 0.000 0.196 362 D C 1.873 178.067 176.300 -0.177 0.000 0.992 362 D CA 1.641 55.539 54.000 -0.171 0.000 0.833 362 D CB -0.307 40.376 40.800 -0.194 0.000 0.954 362 D HN 0.644 nan 8.370 nan 0.000 0.455 363 K N 0.535 120.782 120.400 -0.255 0.000 2.032 363 K HA -0.163 4.159 4.320 0.005 0.000 0.209 363 K C 1.675 178.153 176.600 -0.204 0.000 1.048 363 K CA 1.302 57.420 56.287 -0.282 0.000 0.927 363 K CB 0.104 32.276 32.500 -0.547 0.000 0.712 363 K HN -0.045 nan 8.250 nan 0.000 0.441 364 N N 0.571 119.141 118.700 -0.216 0.000 2.270 364 N HA -0.119 4.623 4.740 0.005 0.000 0.181 364 N C 1.769 177.239 175.510 -0.066 0.000 1.016 364 N CA 0.830 53.795 53.050 -0.142 0.000 0.870 364 N CB -0.183 38.211 38.487 -0.155 0.000 0.979 364 N HN 0.271 nan 8.380 nan 0.000 0.431 365 R N 0.945 121.406 120.500 -0.065 0.000 2.075 365 R HA -0.086 4.257 4.340 0.005 0.000 0.232 365 R C 2.318 178.647 176.300 0.049 0.000 1.126 365 R CA 1.661 57.751 56.100 -0.016 0.000 0.963 365 R CB -0.116 30.163 30.300 -0.034 0.000 0.858 365 R HN 0.295 nan 8.270 nan 0.000 0.435 366 S N 0.535 116.261 115.700 0.043 0.000 2.370 366 S HA -0.181 4.292 4.470 0.005 0.000 0.226 366 S C 1.754 176.564 174.600 0.350 0.000 1.033 366 S CA 1.334 59.644 58.200 0.184 0.000 1.011 366 S CB -0.232 62.965 63.200 -0.005 0.000 0.852 366 S HN 0.372 nan 8.310 nan 0.000 0.457 367 K N 1.308 121.815 120.400 0.179 0.000 2.044 367 K HA -0.059 4.264 4.320 0.005 0.000 0.210 367 K C 2.480 179.174 176.600 0.157 0.000 1.049 367 K CA 1.390 57.768 56.287 0.153 0.000 0.927 367 K CB -1.051 31.475 32.500 0.043 0.000 0.713 367 K HN 0.554 nan 8.250 nan 0.000 0.443 368 G N 1.554 110.417 108.800 0.105 0.000 2.440 368 G HA2 -0.240 3.723 3.960 0.005 0.000 0.218 368 G HA3 -0.240 3.723 3.960 0.005 0.000 0.218 368 G C 1.518 176.478 174.900 0.099 0.000 1.154 368 G CA 0.863 46.011 45.100 0.080 0.000 0.767 368 G HN 0.163 nan 8.290 nan 0.000 0.552 369 I N -0.926 119.735 120.570 0.153 0.000 2.315 369 I HA -0.145 4.028 4.170 0.005 0.000 0.248 369 I C 2.454 178.628 176.117 0.094 0.000 1.117 369 I CA 1.069 62.464 61.300 0.158 0.000 1.404 369 I CB -0.294 37.866 38.000 0.266 0.000 1.071 369 I HN 0.219 nan 8.210 nan 0.000 0.419 370 Y N 1.833 122.099 120.300 -0.056 0.000 2.200 370 Y HA -0.262 4.290 4.550 0.004 0.000 0.290 370 Y C 2.680 178.508 175.900 -0.120 0.000 1.137 370 Y CA 1.637 59.583 58.100 -0.258 0.000 1.163 370 Y CB -0.203 38.049 38.460 -0.346 0.000 0.988 370 Y HN 0.147 nan 8.280 nan 0.000 0.518 371 Q N -0.571 119.276 119.800 0.079 0.000 2.234 371 Q HA -0.186 4.157 4.340 0.005 0.000 0.206 371 Q C 2.326 178.273 176.000 -0.088 0.000 0.980 371 Q CA 1.788 57.597 55.803 0.011 0.000 0.869 371 Q CB -0.218 28.553 28.738 0.055 0.000 0.912 371 Q HN 0.606 nan 8.270 nan 0.000 0.436 372 S N -0.212 115.436 115.700 -0.087 0.000 2.461 372 S HA 0.004 4.477 4.470 0.005 0.000 0.228 372 S C 1.737 176.239 174.600 -0.162 0.000 1.005 372 S CA 0.390 58.535 58.200 -0.093 0.000 0.942 372 S CB -0.103 63.070 63.200 -0.044 0.000 0.776 372 S HN 0.279 nan 8.310 nan 0.000 0.514 373 L N 0.777 121.837 121.223 -0.273 0.000 2.446 373 L HA 0.238 4.581 4.340 0.005 0.000 0.219 373 L C 2.640 179.224 176.870 -0.477 0.000 1.116 373 L CA 0.539 55.147 54.840 -0.386 0.000 0.844 373 L CB -0.433 41.328 42.059 -0.496 0.000 0.970 373 L HN 0.297 nan 8.230 nan 0.000 0.457 374 E N 0.782 120.697 120.200 -0.475 0.000 2.171 374 E HA -0.213 4.140 4.350 0.005 0.000 0.197 374 E C 2.192 178.651 176.600 -0.234 0.000 0.997 374 E CA 1.196 57.363 56.400 -0.387 0.000 0.810 374 E CB -0.090 29.484 29.700 -0.210 0.000 0.738 374 E HN 0.539 nan 8.360 nan 0.000 0.467 375 G N 0.470 109.156 108.800 -0.191 0.000 2.418 375 G HA2 -0.254 3.709 3.960 0.005 0.000 0.217 375 G HA3 -0.254 3.709 3.960 0.005 0.000 0.217 375 G C 1.599 176.404 174.900 -0.159 0.000 1.158 375 G CA 0.807 45.823 45.100 -0.141 0.000 0.771 375 G HN 0.380 nan 8.290 nan 0.000 0.545 376 A N 0.092 122.785 122.820 -0.211 0.000 1.930 376 A HA 0.137 4.459 4.320 0.005 0.000 0.217 376 A C 2.594 180.028 177.584 -0.250 0.000 1.175 376 A CA 1.683 53.582 52.037 -0.230 0.000 0.627 376 A CB -0.533 18.298 19.000 -0.282 0.000 0.815 376 A HN 0.242 nan 8.150 nan 0.000 0.443 377 V N 0.104 119.836 119.914 -0.302 0.000 2.295 377 V HA -0.325 3.797 4.120 0.005 0.000 0.246 377 V C 2.662 178.686 176.094 -0.118 0.000 1.049 377 V CA 2.246 64.401 62.300 -0.240 0.000 1.024 377 V CB -0.948 30.720 31.823 -0.258 0.000 0.648 377 V HN 0.612 nan 8.190 nan 0.000 0.447 378 Q N -0.191 119.548 119.800 -0.102 0.000 2.050 378 Q HA -0.154 4.189 4.340 0.005 0.000 0.202 378 Q C 2.323 178.290 176.000 -0.054 0.000 0.980 378 Q CA 1.791 57.561 55.803 -0.054 0.000 0.840 378 Q CB -0.378 28.330 28.738 -0.050 0.000 0.898 378 Q HN 0.663 nan 8.270 nan 0.000 0.424 379 A N -0.176 122.599 122.820 -0.076 0.000 2.209 379 A HA 0.141 4.464 4.320 0.005 0.000 0.212 379 A C 1.597 179.140 177.584 -0.068 0.000 1.158 379 A CA 1.136 53.133 52.037 -0.067 0.000 0.742 379 A CB -0.391 18.563 19.000 -0.076 0.000 0.790 379 A HN 0.539 nan 8.150 nan 0.000 0.472 380 G N -1.493 107.258 108.800 -0.080 0.000 2.176 380 G HA2 -0.368 3.595 3.960 0.005 0.000 0.253 380 G HA3 -0.368 3.595 3.960 0.005 0.000 0.253 380 G C 0.810 175.654 174.900 -0.093 0.000 0.979 380 G CA 0.746 45.804 45.100 -0.070 0.000 0.641 380 G HN 0.536 nan 8.290 nan 0.000 0.530 381 Q N -0.543 119.182 119.800 -0.124 0.000 2.124 381 Q HA 0.193 4.536 4.340 0.005 0.000 0.202 381 Q C 1.210 177.092 176.000 -0.197 0.000 0.977 381 Q CA 1.000 56.720 55.803 -0.138 0.000 0.850 381 Q CB 0.059 28.711 28.738 -0.143 0.000 0.901 381 Q HN 0.634 nan 8.270 nan 0.000 0.429 382 L N 0.921 121.964 121.223 -0.300 0.000 2.333 382 L HA 0.420 4.763 4.340 0.005 0.000 0.280 382 L C -0.322 176.365 176.870 -0.305 0.000 1.004 382 L CA -0.831 53.730 54.840 -0.466 0.000 0.820 382 L CB 1.478 42.947 42.059 -0.983 0.000 1.247 382 L HN -0.116 nan 8.230 nan 0.000 0.416 383 K N 2.900 123.225 120.400 -0.125 0.000 2.213 383 K HA 0.408 4.730 4.320 0.005 0.000 0.270 383 K C -0.987 175.726 176.600 0.189 0.000 1.002 383 K CA -0.590 55.713 56.287 0.026 0.000 0.868 383 K CB 1.903 34.440 32.500 0.062 0.000 1.093 383 K HN 0.331 nan 8.250 nan 0.000 0.454 384 V N 6.428 126.459 119.914 0.195 0.000 2.455 384 V HA 0.177 4.300 4.120 0.005 0.000 0.273 384 V C -2.048 174.110 176.094 0.107 0.000 1.045 384 V CA -1.761 60.698 62.300 0.265 0.000 0.976 384 V CB 0.500 32.312 31.823 -0.018 0.000 0.993 384 V HN 0.663 nan 8.190 nan 0.000 0.475 385 P HA 0.210 nan 4.420 nan 0.000 0.269 385 P C -2.607 174.753 177.300 0.100 0.000 1.209 385 P CA -1.320 61.773 63.100 -0.011 0.000 0.776 385 P CB -0.286 31.232 31.700 -0.304 0.000 0.876 386 P HA 0.004 nan 4.420 nan 0.000 0.261 386 P C 1.046 178.519 177.300 0.288 0.000 1.173 386 P CA 1.530 64.766 63.100 0.227 0.000 0.760 386 P CB -0.066 31.734 31.700 0.166 0.000 0.783 387 G N 1.848 110.832 108.800 0.306 0.000 2.176 387 G HA2 -0.322 3.641 3.960 0.005 0.000 0.253 387 G HA3 -0.322 3.641 3.960 0.005 0.000 0.253 387 G C 0.454 175.472 174.900 0.197 0.000 0.979 387 G CA -0.171 45.076 45.100 0.245 0.000 0.641 387 G HN 0.486 nan 8.290 nan 0.000 0.530 388 Y N 0.746 121.072 120.300 0.044 0.000 2.467 388 Y HA 0.362 4.915 4.550 0.005 0.000 0.250 388 Y C 1.525 177.471 175.900 0.076 0.000 1.155 388 Y CA -0.641 57.476 58.100 0.029 0.000 1.249 388 Y CB 0.195 38.671 38.460 0.027 0.000 1.146 388 Y HN 0.472 nan 8.280 nan 0.000 0.524 389 H N 0.062 119.259 119.070 0.212 0.000 2.615 389 H HA 0.081 4.640 4.556 0.005 0.000 0.363 389 H C -1.433 173.854 175.328 -0.068 0.000 1.148 389 H CA -1.470 54.581 56.048 0.006 0.000 1.401 389 H CB 0.491 30.249 29.762 -0.006 0.000 1.461 389 H HN -0.094 nan 8.280 nan 0.000 0.588 390 P HA -0.191 nan 4.420 nan 0.000 0.218 390 P C 1.566 178.861 177.300 -0.008 0.000 1.146 390 P CA 0.968 64.024 63.100 -0.072 0.000 0.813 390 P CB 0.241 31.833 31.700 -0.180 0.000 0.778 391 L N -0.489 120.740 121.223 0.010 0.000 2.046 391 L HA -0.185 4.158 4.340 0.005 0.000 0.208 391 L C 1.509 178.416 176.870 0.062 0.000 1.077 391 L CA 1.934 56.791 54.840 0.029 0.000 0.747 391 L CB -0.539 41.522 42.059 0.003 0.000 0.896 391 L HN -0.076 nan 8.230 nan 0.000 0.432 392 D N -0.722 119.735 120.400 0.095 0.000 2.162 392 D HA -0.125 4.517 4.640 0.005 0.000 0.203 392 D C 2.360 178.707 176.300 0.077 0.000 0.967 392 D CA 1.311 55.370 54.000 0.098 0.000 0.840 392 D CB -0.261 40.620 40.800 0.135 0.000 0.972 392 D HN 0.276 nan 8.370 nan 0.000 0.482 393 V N 1.868 121.814 119.914 0.054 0.000 2.287 393 V HA -0.211 3.912 4.120 0.005 0.000 0.248 393 V C 2.480 178.652 176.094 0.130 0.000 1.053 393 V CA 1.603 63.936 62.300 0.055 0.000 1.027 393 V CB -0.352 31.469 31.823 -0.004 0.000 0.646 393 V HN 0.104 nan 8.190 nan 0.000 0.447 394 E N 0.110 120.369 120.200 0.099 0.000 2.077 394 E HA -0.249 4.104 4.350 0.005 0.000 0.193 394 E C 2.201 178.916 176.600 0.191 0.000 0.989 394 E CA 1.481 57.966 56.400 0.143 0.000 0.800 394 E CB -0.299 29.446 29.700 0.074 0.000 0.746 394 E HN 0.615 nan 8.360 nan 0.000 0.452 395 K N 0.935 121.416 120.400 0.135 0.000 2.020 395 K HA -0.260 4.063 4.320 0.005 0.000 0.212 395 K C 2.123 178.812 176.600 0.148 0.000 1.050 395 K CA 1.977 58.338 56.287 0.123 0.000 0.929 395 K CB -0.097 32.458 32.500 0.091 0.000 0.714 395 K HN -0.121 nan 8.250 nan 0.000 0.443 396 E N 0.414 120.707 120.200 0.156 0.000 2.085 396 E HA -0.215 4.137 4.350 0.005 0.000 0.194 396 E C 1.666 178.394 176.600 0.213 0.000 0.994 396 E CA 1.568 58.063 56.400 0.158 0.000 0.801 396 E CB -0.452 29.335 29.700 0.145 0.000 0.743 396 E HN 0.559 nan 8.360 nan 0.000 0.453 397 W N 0.883 122.242 121.300 0.100 0.000 2.358 397 W HA -0.112 4.550 4.660 0.003 0.000 0.303 397 W C 1.846 178.450 176.519 0.141 0.000 1.208 397 W CA 1.841 59.263 57.345 0.128 0.000 1.274 397 W CB -0.663 28.851 29.460 0.089 0.000 1.138 397 W HN 0.241 nan 8.180 nan 0.000 0.515 398 G N 1.024 109.983 108.800 0.266 0.000 2.446 398 G HA2 -0.322 3.640 3.960 0.005 0.000 0.217 398 G HA3 -0.322 3.640 3.960 0.005 0.000 0.217 398 G C 1.602 176.564 174.900 0.103 0.000 1.168 398 G CA 1.288 46.498 45.100 0.183 0.000 0.771 398 G HN 0.264 nan 8.290 nan 0.000 0.551 399 K N -0.446 120.001 120.400 0.078 0.000 2.097 399 K HA -0.001 4.322 4.320 0.005 0.000 0.206 399 K C 2.359 178.956 176.600 -0.004 0.000 1.049 399 K CA 0.930 57.239 56.287 0.037 0.000 0.933 399 K CB -0.277 32.248 32.500 0.043 0.000 0.717 399 K HN 0.272 nan 8.250 nan 0.000 0.442 400 L N 0.768 121.974 121.223 -0.028 0.000 2.046 400 L HA -0.191 4.151 4.340 0.005 0.000 0.208 400 L C 2.321 179.122 176.870 -0.116 0.000 1.077 400 L CA 1.973 56.771 54.840 -0.070 0.000 0.747 400 L CB -0.670 41.305 42.059 -0.140 0.000 0.896 400 L HN 0.233 nan 8.230 nan 0.000 0.432 401 H N -1.187 117.719 119.070 -0.274 0.000 2.321 401 H HA -0.117 4.442 4.556 0.005 0.000 0.300 401 H C 2.042 177.296 175.328 -0.124 0.000 1.087 401 H CA 2.232 58.143 56.048 -0.229 0.000 1.319 401 H CB -0.444 29.202 29.762 -0.194 0.000 1.379 401 H HN 0.169 nan 8.280 nan 0.000 0.501 402 V N 0.820 120.605 119.914 -0.215 0.000 2.332 402 V HA -0.264 3.859 4.120 0.005 0.000 0.248 402 V C 2.756 178.716 176.094 -0.225 0.000 1.055 402 V CA 1.753 63.912 62.300 -0.235 0.000 1.038 402 V CB -1.319 30.448 31.823 -0.093 0.000 0.651 402 V HN 0.707 nan 8.190 nan 0.000 0.450 403 A N -0.355 122.355 122.820 -0.182 0.000 1.969 403 A HA -0.124 4.199 4.320 0.005 0.000 0.218 403 A C 2.166 179.460 177.584 -0.484 0.000 1.169 403 A CA 1.596 53.502 52.037 -0.218 0.000 0.635 403 A CB -0.490 18.471 19.000 -0.066 0.000 0.810 403 A HN 0.516 nan 8.150 nan 0.000 0.445 404 I N -0.462 119.825 120.570 -0.471 0.000 2.226 404 I HA -0.248 3.925 4.170 0.005 0.000 0.245 404 I C 2.287 178.262 176.117 -0.237 0.000 1.100 404 I CA 1.075 62.109 61.300 -0.443 0.000 1.374 404 I CB -0.233 37.683 38.000 -0.139 0.000 1.057 404 I HN 0.287 nan 8.210 nan 0.000 0.413 405 L N -0.167 120.901 121.223 -0.259 0.000 2.109 405 L HA -0.143 4.200 4.340 0.005 0.000 0.207 405 L C 2.594 179.355 176.870 -0.183 0.000 1.086 405 L CA 0.927 55.657 54.840 -0.184 0.000 0.760 405 L CB -0.537 41.380 42.059 -0.237 0.000 0.910 405 L HN 0.174 nan 8.230 nan 0.000 0.437 406 E N 0.310 120.380 120.200 -0.216 0.000 2.077 406 E HA -0.236 4.117 4.350 0.005 0.000 0.193 406 E C 2.211 178.680 176.600 -0.220 0.000 0.989 406 E CA 1.106 57.399 56.400 -0.178 0.000 0.800 406 E CB -0.081 29.529 29.700 -0.149 0.000 0.746 406 E HN 0.313 nan 8.360 nan 0.000 0.452 407 R N 1.305 121.600 120.500 -0.342 0.000 2.075 407 R HA -0.112 4.231 4.340 0.005 0.000 0.232 407 R C 2.131 178.126 176.300 -0.509 0.000 1.126 407 R CA 1.918 57.772 56.100 -0.410 0.000 0.963 407 R CB -0.281 29.663 30.300 -0.594 0.000 0.858 407 R HN 0.119 nan 8.270 nan 0.000 0.435 408 E N 0.354 120.205 120.200 -0.583 0.000 2.110 408 E HA -0.250 4.103 4.350 0.005 0.000 0.193 408 E C 1.755 178.289 176.600 -0.110 0.000 0.988 408 E CA 1.418 57.585 56.400 -0.388 0.000 0.804 408 E CB -0.020 29.648 29.700 -0.053 0.000 0.745 408 E HN 0.366 nan 8.360 nan 0.000 0.458 409 K N 0.245 120.578 120.400 -0.110 0.000 2.097 409 K HA -0.199 4.123 4.320 0.005 0.000 0.205 409 K C 2.131 178.690 176.600 -0.068 0.000 1.050 409 K CA 1.454 57.700 56.287 -0.067 0.000 0.938 409 K CB 0.025 32.486 32.500 -0.065 0.000 0.718 409 K HN 0.160 nan 8.250 nan 0.000 0.442 410 Q N 0.484 120.229 119.800 -0.092 0.000 2.079 410 Q HA -0.095 4.248 4.340 0.005 0.000 0.200 410 Q C 2.218 178.191 176.000 -0.045 0.000 0.974 410 Q CA 1.359 57.122 55.803 -0.068 0.000 0.840 410 Q CB -0.015 28.677 28.738 -0.077 0.000 0.898 410 Q HN 0.322 nan 8.270 nan 0.000 0.430 411 L N 0.076 121.268 121.223 -0.052 0.000 2.093 411 L HA -0.189 4.154 4.340 0.005 0.000 0.208 411 L C 2.472 179.344 176.870 0.003 0.000 1.085 411 L CA 1.121 55.974 54.840 0.021 0.000 0.755 411 L CB -0.336 41.802 42.059 0.132 0.000 0.904 411 L HN 0.170 nan 8.230 nan 0.000 0.435 412 R N -0.620 119.848 120.500 -0.054 0.000 2.080 412 R HA -0.186 4.157 4.340 0.005 0.000 0.236 412 R C 2.581 178.884 176.300 0.007 0.000 1.137 412 R CA 1.751 57.798 56.100 -0.089 0.000 0.943 412 R CB -0.730 29.514 30.300 -0.095 0.000 0.846 412 R HN 0.249 nan 8.270 nan 0.000 0.431 413 S N 0.646 116.343 115.700 -0.005 0.000 2.383 413 S HA -0.164 4.309 4.470 0.005 0.000 0.229 413 S C 1.807 176.412 174.600 0.008 0.000 1.030 413 S CA 1.273 59.474 58.200 0.002 0.000 1.002 413 S CB -0.070 63.120 63.200 -0.017 0.000 0.829 413 S HN 0.239 nan 8.310 nan 0.000 0.467 414 E N 0.042 120.246 120.200 0.006 0.000 2.106 414 E HA -0.079 4.274 4.350 0.005 0.000 0.192 414 E C 1.694 178.277 176.600 -0.028 0.000 0.984 414 E CA 0.777 57.164 56.400 -0.022 0.000 0.806 414 E CB -0.507 29.178 29.700 -0.024 0.000 0.750 414 E HN 0.691 nan 8.360 nan 0.000 0.458 415 F N 2.195 122.085 119.950 -0.101 0.000 2.134 415 F HA -0.150 4.380 4.527 0.005 0.000 0.299 415 F C 2.082 177.864 175.800 -0.030 0.000 1.097 415 F CA 1.518 59.475 58.000 -0.072 0.000 1.264 415 F CB 0.076 39.034 39.000 -0.069 0.000 1.001 415 F HN -0.023 nan 8.300 nan 0.000 0.479 416 E N -0.330 119.991 120.200 0.202 0.000 2.106 416 E HA -0.229 4.123 4.350 0.005 0.000 0.192 416 E C 2.300 178.909 176.600 0.014 0.000 0.984 416 E CA 0.992 57.465 56.400 0.123 0.000 0.806 416 E CB -0.238 29.514 29.700 0.086 0.000 0.750 416 E HN 0.352 nan 8.360 nan 0.000 0.458 417 R N 0.882 121.360 120.500 -0.036 0.000 2.066 417 R HA -0.127 4.216 4.340 0.005 0.000 0.232 417 R C 2.258 178.479 176.300 -0.130 0.000 1.131 417 R CA 0.994 57.053 56.100 -0.068 0.000 0.955 417 R CB -0.192 30.065 30.300 -0.072 0.000 0.851 417 R HN 0.159 nan 8.270 nan 0.000 0.432 418 L N 0.725 121.784 121.223 -0.274 0.000 2.012 418 L HA -0.191 4.151 4.340 0.005 0.000 0.210 418 L C 2.402 179.116 176.870 -0.260 0.000 1.073 418 L CA 1.721 56.262 54.840 -0.498 0.000 0.748 418 L CB -0.467 40.890 42.059 -1.170 0.000 0.891 418 L HN 0.311 nan 8.230 nan 0.000 0.431 419 E N 0.099 120.253 120.200 -0.077 0.000 2.085 419 E HA -0.255 4.098 4.350 0.005 0.000 0.194 419 E C 2.298 178.933 176.600 0.060 0.000 0.994 419 E CA 1.228 57.697 56.400 0.115 0.000 0.801 419 E CB -0.236 29.542 29.700 0.131 0.000 0.743 419 E HN 0.532 nan 8.360 nan 0.000 0.453 420 A N 1.445 124.278 122.820 0.021 0.000 1.877 420 A HA -0.178 4.145 4.320 0.005 0.000 0.216 420 A C 2.248 179.845 177.584 0.021 0.000 1.186 420 A CA 1.152 53.200 52.037 0.019 0.000 0.620 420 A CB -0.778 18.226 19.000 0.007 0.000 0.822 420 A HN 0.135 nan 8.150 nan 0.000 0.443 421 L N -1.204 120.028 121.223 0.015 0.000 2.043 421 L HA -0.278 4.065 4.340 0.005 0.000 0.212 421 L C 2.900 179.819 176.870 0.081 0.000 1.075 421 L CA 1.804 56.678 54.840 0.057 0.000 0.752 421 L CB -0.473 41.645 42.059 0.098 0.000 0.891 421 L HN 0.409 nan 8.230 nan 0.000 0.432 422 Q N -0.097 119.756 119.800 0.090 0.000 2.124 422 Q HA -0.211 4.131 4.340 0.005 0.000 0.202 422 Q C 2.256 178.292 176.000 0.059 0.000 0.977 422 Q CA 1.486 57.353 55.803 0.106 0.000 0.850 422 Q CB -0.202 28.629 28.738 0.155 0.000 0.901 422 Q HN 0.226 nan 8.270 nan 0.000 0.429 423 R N -0.266 120.261 120.500 0.045 0.000 2.096 423 R HA -0.111 4.232 4.340 0.005 0.000 0.235 423 R C 1.923 178.229 176.300 0.010 0.000 1.127 423 R CA 1.380 57.495 56.100 0.025 0.000 0.968 423 R CB -0.246 30.068 30.300 0.023 0.000 0.861 423 R HN 0.346 nan 8.270 nan 0.000 0.440 424 I N 0.160 120.734 120.570 0.006 0.000 2.353 424 I HA -0.211 3.962 4.170 0.005 0.000 0.248 424 I C 2.287 178.383 176.117 -0.035 0.000 1.119 424 I CA 0.658 61.951 61.300 -0.013 0.000 1.417 424 I CB -0.100 37.891 38.000 -0.015 0.000 1.078 424 I HN -0.060 nan 8.210 nan 0.000 0.421 425 V N 0.467 120.357 119.914 -0.040 0.000 2.343 425 V HA -0.282 3.840 4.120 0.005 0.000 0.247 425 V C 2.515 178.589 176.094 -0.033 0.000 1.051 425 V CA 2.492 64.752 62.300 -0.066 0.000 1.036 425 V CB -1.021 30.774 31.823 -0.048 0.000 0.654 425 V HN 0.468 nan 8.190 nan 0.000 0.451 426 T N -0.409 114.139 114.554 -0.010 0.000 2.674 426 T HA -0.257 4.096 4.350 0.005 0.000 0.265 426 T C 1.959 176.650 174.700 -0.016 0.000 1.039 426 T CA 1.926 64.021 62.100 -0.008 0.000 1.150 426 T CB -0.221 68.648 68.868 0.002 0.000 0.864 426 T HN 0.445 nan 8.240 nan 0.000 0.427 427 K N 0.503 120.894 120.400 -0.016 0.000 2.032 427 K HA -0.109 4.214 4.320 0.005 0.000 0.209 427 K C 2.282 178.864 176.600 -0.030 0.000 1.048 427 K CA 1.173 57.448 56.287 -0.019 0.000 0.927 427 K CB -0.360 32.131 32.500 -0.015 0.000 0.712 427 K HN 0.170 nan 8.250 nan 0.000 0.441 428 L N 1.584 122.783 121.223 -0.040 0.000 2.046 428 L HA -0.206 4.137 4.340 0.005 0.000 0.208 428 L C 2.186 179.023 176.870 -0.056 0.000 1.077 428 L CA 1.718 56.525 54.840 -0.055 0.000 0.747 428 L CB -0.397 41.621 42.059 -0.069 0.000 0.896 428 L HN 0.276 nan 8.230 nan 0.000 0.432 429 Q N -1.229 118.543 119.800 -0.047 0.000 2.084 429 Q HA -0.211 4.131 4.340 0.005 0.000 0.202 429 Q C 2.220 178.198 176.000 -0.036 0.000 0.978 429 Q CA 2.140 57.919 55.803 -0.041 0.000 0.844 429 Q CB -0.225 28.495 28.738 -0.030 0.000 0.898 429 Q HN 0.568 nan 8.270 nan 0.000 0.426 430 M N 0.224 119.805 119.600 -0.031 0.000 2.086 430 M HA -0.198 4.285 4.480 0.005 0.000 0.261 430 M C 1.865 178.146 176.300 -0.033 0.000 1.067 430 M CA 1.588 56.871 55.300 -0.027 0.000 1.116 430 M CB -0.246 32.341 32.600 -0.021 0.000 1.348 430 M HN 0.163 nan 8.290 nan 0.000 0.407 431 E N 0.522 120.700 120.200 -0.037 0.000 2.077 431 E HA -0.161 4.192 4.350 0.005 0.000 0.193 431 E C 2.123 178.691 176.600 -0.055 0.000 0.989 431 E CA 1.248 57.622 56.400 -0.043 0.000 0.800 431 E CB -0.241 29.432 29.700 -0.045 0.000 0.746 431 E HN 0.520 nan 8.360 nan 0.000 0.452 432 A N 1.318 124.099 122.820 -0.064 0.000 1.940 432 A HA -0.129 4.193 4.320 0.005 0.000 0.219 432 A C 2.407 179.955 177.584 -0.059 0.000 1.176 432 A CA 1.749 53.741 52.037 -0.075 0.000 0.631 432 A CB -1.108 17.844 19.000 -0.081 0.000 0.814 432 A HN 0.365 nan 8.150 nan 0.000 0.446 433 G N -0.229 108.543 108.800 -0.047 0.000 2.404 433 G HA2 -0.142 3.821 3.960 0.005 0.000 0.215 433 G HA3 -0.142 3.821 3.960 0.005 0.000 0.215 433 G C 1.550 176.427 174.900 -0.038 0.000 1.174 433 G CA 0.997 46.074 45.100 -0.038 0.000 0.780 433 G HN 0.435 nan 8.290 nan 0.000 0.537 434 L N 0.658 121.859 121.223 -0.037 0.000 2.083 434 L HA -0.031 4.312 4.340 0.005 0.000 0.209 434 L C 3.402 180.248 176.870 -0.040 0.000 1.083 434 L CA 0.958 55.777 54.840 -0.035 0.000 0.752 434 L CB -0.360 41.680 42.059 -0.031 0.000 0.899 434 L HN 0.308 nan 8.230 nan 0.000 0.433 435 A N -0.171 122.620 122.820 -0.049 0.000 1.902 435 A HA -0.262 4.060 4.320 0.005 0.000 0.217 435 A C 2.223 179.774 177.584 -0.055 0.000 1.181 435 A CA 1.828 53.832 52.037 -0.055 0.000 0.623 435 A CB -0.512 18.446 19.000 -0.071 0.000 0.818 435 A HN 0.452 nan 8.150 nan 0.000 0.443 436 E N -0.016 120.152 120.200 -0.054 0.000 2.049 436 E HA -0.262 4.091 4.350 0.005 0.000 0.198 436 E C 1.900 178.475 176.600 -0.042 0.000 1.007 436 E CA 1.757 58.127 56.400 -0.049 0.000 0.809 436 E CB -0.189 29.484 29.700 -0.046 0.000 0.749 436 E HN 0.740 nan 8.360 nan 0.000 0.450 437 E N -0.203 119.975 120.200 -0.037 0.000 2.160 437 E HA -0.264 4.089 4.350 0.005 0.000 0.195 437 E C 2.134 178.713 176.600 -0.035 0.000 0.991 437 E CA 1.189 57.569 56.400 -0.032 0.000 0.810 437 E CB -0.068 29.615 29.700 -0.028 0.000 0.742 437 E HN 0.179 nan 8.360 nan 0.000 0.466 438 Q N 0.873 120.650 119.800 -0.039 0.000 2.119 438 Q HA -0.092 4.251 4.340 0.005 0.000 0.201 438 Q C 1.947 177.919 176.000 -0.047 0.000 0.972 438 Q CA 1.208 56.986 55.803 -0.042 0.000 0.847 438 Q CB -0.079 28.634 28.738 -0.043 0.000 0.903 438 Q HN 0.292 nan 8.270 nan 0.000 0.433 439 L N 0.268 121.461 121.223 -0.049 0.000 2.093 439 L HA -0.158 4.185 4.340 0.005 0.000 0.208 439 L C 1.914 178.758 176.870 -0.044 0.000 1.085 439 L CA 0.956 55.764 54.840 -0.052 0.000 0.755 439 L CB -0.542 41.483 42.059 -0.056 0.000 0.904 439 L HN 0.247 nan 8.230 nan 0.000 0.435 440 N N 0.059 118.736 118.700 -0.038 0.000 2.120 440 N HA -0.202 4.541 4.740 0.005 0.000 0.188 440 N C 1.884 177.377 175.510 -0.029 0.000 1.024 440 N CA 1.258 54.289 53.050 -0.031 0.000 0.852 440 N CB -0.267 38.203 38.487 -0.028 0.000 1.003 440 N HN 0.443 nan 8.380 nan 0.000 0.424 441 Q N 0.196 119.977 119.800 -0.032 0.000 2.119 441 Q HA 0.085 4.427 4.340 0.005 0.000 0.201 441 Q C 2.068 178.048 176.000 -0.034 0.000 0.972 441 Q CA 1.374 57.159 55.803 -0.030 0.000 0.847 441 Q CB -0.091 28.629 28.738 -0.031 0.000 0.903 441 Q HN 0.401 nan 8.270 nan 0.000 0.433 442 A N 1.058 123.851 122.820 -0.045 0.000 1.873 442 A HA -0.219 4.104 4.320 0.005 0.000 0.215 442 A C 1.751 179.313 177.584 -0.038 0.000 1.186 442 A CA 1.734 53.736 52.037 -0.058 0.000 0.616 442 A CB -0.489 18.463 19.000 -0.080 0.000 0.823 442 A HN 0.267 nan 8.150 nan 0.000 0.442 443 D N -0.210 120.171 120.400 -0.031 0.000 2.117 443 D HA -0.011 4.631 4.640 0.005 0.000 0.198 443 D C 2.130 178.425 176.300 -0.010 0.000 0.982 443 D CA 1.452 55.442 54.000 -0.017 0.000 0.828 443 D CB -0.226 40.562 40.800 -0.021 0.000 0.967 443 D HN 0.316 nan 8.370 nan 0.000 0.464 444 A N 0.272 123.084 122.820 -0.014 0.000 1.908 444 A HA -0.132 4.190 4.320 0.005 0.000 0.218 444 A C 2.484 180.065 177.584 -0.004 0.000 1.181 444 A CA 1.147 53.178 52.037 -0.009 0.000 0.627 444 A CB -0.862 18.131 19.000 -0.012 0.000 0.818 444 A HN 0.342 nan 8.150 nan 0.000 0.445 445 L N -1.227 119.992 121.223 -0.006 0.000 2.046 445 L HA -0.181 4.162 4.340 0.005 0.000 0.208 445 L C 2.543 179.423 176.870 0.017 0.000 1.077 445 L CA 1.032 55.873 54.840 0.001 0.000 0.747 445 L CB -0.548 41.508 42.059 -0.006 0.000 0.896 445 L HN 0.413 nan 8.230 nan 0.000 0.432 446 L N -0.276 120.961 121.223 0.023 0.000 2.013 446 L HA -0.256 4.087 4.340 0.005 0.000 0.212 446 L C 2.704 179.593 176.870 0.031 0.000 1.073 446 L CA 1.858 56.726 54.840 0.047 0.000 0.753 446 L CB -0.753 41.339 42.059 0.054 0.000 0.890 446 L HN 0.292 nan 8.230 nan 0.000 0.432 447 Q N -0.763 119.047 119.800 0.017 0.000 2.167 447 Q HA -0.132 4.211 4.340 0.005 0.000 0.202 447 Q C 2.452 178.457 176.000 0.009 0.000 0.970 447 Q CA 1.612 57.421 55.803 0.010 0.000 0.855 447 Q CB -0.951 27.790 28.738 0.004 0.000 0.911 447 Q HN 0.770 nan 8.270 nan 0.000 0.438 448 S N 0.662 116.368 115.700 0.009 0.000 2.402 448 S HA -0.142 4.331 4.470 0.005 0.000 0.229 448 S C 1.455 176.062 174.600 0.011 0.000 1.021 448 S CA 1.216 59.420 58.200 0.007 0.000 0.974 448 S CB -0.050 63.154 63.200 0.005 0.000 0.800 448 S HN 0.125 nan 8.310 nan 0.000 0.484 449 D N 1.330 121.740 120.400 0.018 0.000 2.103 449 D HA 0.014 4.657 4.640 0.005 0.000 0.199 449 D C 2.145 178.454 176.300 0.014 0.000 0.978 449 D CA 0.977 54.990 54.000 0.021 0.000 0.829 449 D CB -0.611 40.211 40.800 0.037 0.000 0.981 449 D HN 0.285 nan 8.370 nan 0.000 0.464 450 V N 1.458 121.380 119.914 0.014 0.000 2.324 450 V HA -0.259 3.863 4.120 0.005 0.000 0.250 450 V C 2.597 178.692 176.094 0.003 0.000 1.060 450 V CA 1.846 64.150 62.300 0.006 0.000 1.042 450 V CB -0.478 31.350 31.823 0.007 0.000 0.650 450 V HN 0.230 nan 8.190 nan 0.000 0.450 451 R N -0.090 120.412 120.500 0.004 0.000 2.096 451 R HA -0.127 4.216 4.340 0.005 0.000 0.235 451 R C 2.222 178.523 176.300 0.001 0.000 1.127 451 R CA 1.699 57.800 56.100 0.002 0.000 0.968 451 R CB -0.342 29.959 30.300 0.002 0.000 0.861 451 R HN 0.482 nan 8.270 nan 0.000 0.440 452 L N 0.830 122.055 121.223 0.003 0.000 2.141 452 L HA -0.113 4.230 4.340 0.005 0.000 0.209 452 L C 2.294 179.164 176.870 -0.000 0.000 1.094 452 L CA 0.840 55.681 54.840 0.002 0.000 0.763 452 L CB -0.208 41.853 42.059 0.004 0.000 0.908 452 L HN 0.227 nan 8.230 nan 0.000 0.437 453 L N -0.681 120.541 121.223 -0.001 0.000 2.622 453 L HA -0.058 4.285 4.340 0.005 0.000 0.233 453 L C 2.477 179.345 176.870 -0.005 0.000 1.156 453 L CA 0.306 55.143 54.840 -0.004 0.000 0.866 453 L CB -0.485 41.570 42.059 -0.007 0.000 0.980 453 L HN 0.226 nan 8.230 nan 0.000 0.448 454 A N 0.066 122.885 122.820 -0.003 0.000 1.887 454 A HA 0.133 4.455 4.320 0.005 0.000 0.212 454 A C 2.212 179.794 177.584 -0.003 0.000 1.198 454 A CA 0.926 52.961 52.037 -0.003 0.000 0.628 454 A CB -0.295 18.703 19.000 -0.003 0.000 0.847 454 A HN 0.285 nan 8.150 nan 0.000 0.449 455 A N -0.892 121.927 122.820 -0.002 0.000 2.265 455 A HA 0.419 4.741 4.320 0.005 0.000 0.213 455 A C 1.588 179.171 177.584 -0.003 0.000 1.255 455 A CA 0.984 53.020 52.037 -0.002 0.000 0.862 455 A CB -1.401 17.598 19.000 -0.001 0.000 0.852 455 A HN 1.856 nan 8.150 nan 0.000 0.484 456 G N -0.427 108.371 108.800 -0.003 0.000 2.179 456 G HA2 -0.283 3.680 3.960 0.005 0.000 0.257 456 G HA3 -0.283 3.680 3.960 0.005 0.000 0.257 456 G C 0.125 175.023 174.900 -0.003 0.000 1.010 456 G CA 0.843 45.941 45.100 -0.004 0.000 0.736 456 G HN 0.628 nan 8.290 nan 0.000 0.513 457 K N -0.667 119.731 120.400 -0.003 0.000 2.118 457 K HA 0.665 4.988 4.320 0.005 0.000 0.254 457 K C 0.278 176.877 176.600 -0.001 0.000 0.961 457 K CA -0.846 55.440 56.287 -0.001 0.000 0.876 457 K CB 2.708 35.208 32.500 -0.000 0.000 1.077 457 K HN 0.168 nan 8.250 nan 0.000 0.440 458 V N 3.539 123.453 119.914 -0.001 0.000 2.732 458 V HA 0.230 4.353 4.120 0.005 0.000 0.297 458 V C -2.127 173.970 176.094 0.004 0.000 1.060 458 V CA -1.974 60.326 62.300 -0.000 0.000 1.038 458 V CB 0.862 32.685 31.823 -0.000 0.000 1.003 458 V HN 0.657 nan 8.190 nan 0.000 0.481 459 P HA 0.154 nan 4.420 nan 0.000 0.268 459 P C -0.639 176.672 177.300 0.018 0.000 1.205 459 P CA 0.170 63.279 63.100 0.015 0.000 0.771 459 P CB 0.830 32.542 31.700 0.020 0.000 0.858 460 Q N 1.141 120.953 119.800 0.020 0.000 2.391 460 Q HA 0.116 4.459 4.340 0.005 0.000 0.243 460 Q C 1.200 177.214 176.000 0.024 0.000 0.874 460 Q CA 0.359 56.173 55.803 0.018 0.000 0.950 460 Q CB 0.458 29.203 28.738 0.012 0.000 1.103 460 Q HN 0.368 nan 8.270 nan 0.000 0.544 461 R N -0.146 120.373 120.500 0.031 0.000 2.546 461 R HA 0.402 4.744 4.340 0.005 0.000 0.320 461 R C 1.195 177.529 176.300 0.056 0.000 1.021 461 R CA 0.494 56.612 56.100 0.030 0.000 1.088 461 R CB 0.235 30.545 30.300 0.017 0.000 1.278 461 R HN 0.085 nan 8.270 nan 0.000 0.557 462 A N 1.572 124.447 122.820 0.092 0.000 1.884 462 A HA -0.172 4.151 4.320 0.005 0.000 0.219 462 A C 2.321 179.994 177.584 0.148 0.000 1.197 462 A CA 2.194 54.343 52.037 0.187 0.000 0.637 462 A CB -1.164 17.932 19.000 0.159 0.000 0.827 462 A HN 0.416 nan 8.150 nan 0.000 0.450 463 G N -0.990 107.859 108.800 0.082 0.000 2.469 463 G HA2 -0.297 3.666 3.960 0.005 0.000 0.219 463 G HA3 -0.297 3.666 3.960 0.005 0.000 0.219 463 G C 1.507 176.403 174.900 -0.007 0.000 1.150 463 G CA 1.234 46.359 45.100 0.043 0.000 0.763 463 G HN 0.690 nan 8.290 nan 0.000 0.561 464 E N -0.272 119.921 120.200 -0.011 0.000 2.072 464 E HA -0.083 4.270 4.350 0.005 0.000 0.191 464 E C 2.706 179.255 176.600 -0.084 0.000 0.985 464 E CA 0.868 57.246 56.400 -0.037 0.000 0.801 464 E CB -0.040 29.647 29.700 -0.022 0.000 0.750 464 E HN 0.262 nan 8.360 nan 0.000 0.452 465 V N 1.218 121.068 119.914 -0.106 0.000 2.392 465 V HA -0.264 3.859 4.120 0.005 0.000 0.249 465 V C 2.333 178.195 176.094 -0.388 0.000 1.059 465 V CA 2.195 64.365 62.300 -0.216 0.000 1.051 465 V CB -0.541 31.159 31.823 -0.204 0.000 0.658 465 V HN 0.356 nan 8.190 nan 0.000 0.455 466 E N 0.210 120.154 120.200 -0.427 0.000 2.051 466 E HA -0.263 4.089 4.350 0.005 0.000 0.192 466 E C 2.534 179.011 176.600 -0.204 0.000 0.991 466 E CA 1.276 57.433 56.400 -0.405 0.000 0.799 466 E CB -0.158 29.437 29.700 -0.176 0.000 0.748 466 E HN 0.392 nan 8.360 nan 0.000 0.449 467 R N 0.493 120.916 120.500 -0.129 0.000 2.081 467 R HA -0.168 4.175 4.340 0.005 0.000 0.235 467 R C 1.501 177.748 176.300 -0.087 0.000 1.131 467 R CA 1.926 57.977 56.100 -0.082 0.000 0.960 467 R CB -0.236 30.032 30.300 -0.053 0.000 0.856 467 R HN 0.203 nan 8.270 nan 0.000 0.436 468 D N 0.645 120.982 120.400 -0.105 0.000 2.144 468 D HA -0.136 4.507 4.640 0.005 0.000 0.199 468 D C 2.014 178.258 176.300 -0.094 0.000 0.984 468 D CA 0.968 54.914 54.000 -0.090 0.000 0.834 468 D CB -0.159 40.586 40.800 -0.092 0.000 0.955 468 D HN 0.259 nan 8.370 nan 0.000 0.465 469 L N 0.620 121.764 121.223 -0.133 0.000 2.056 469 L HA -0.139 4.204 4.340 0.005 0.000 0.207 469 L C 1.903 178.727 176.870 -0.077 0.000 1.078 469 L CA 0.919 55.687 54.840 -0.119 0.000 0.749 469 L CB -0.250 41.702 42.059 -0.178 0.000 0.901 469 L HN -0.085 nan 8.230 nan 0.000 0.433 470 D N 0.332 120.688 120.400 -0.074 0.000 2.117 470 D HA -0.157 4.486 4.640 0.005 0.000 0.197 470 D C 2.172 178.456 176.300 -0.027 0.000 0.987 470 D CA 1.119 55.096 54.000 -0.039 0.000 0.829 470 D CB -0.031 40.749 40.800 -0.035 0.000 0.961 470 D HN 0.274 nan 8.370 nan 0.000 0.460 471 K N 0.729 121.107 120.400 -0.036 0.000 2.002 471 K HA -0.070 4.253 4.320 0.005 0.000 0.209 471 K C 2.197 178.781 176.600 -0.026 0.000 1.048 471 K CA 1.274 57.544 56.287 -0.028 0.000 0.930 471 K CB -0.168 32.313 32.500 -0.033 0.000 0.714 471 K HN 0.025 nan 8.250 nan 0.000 0.438 472 A N 1.953 124.752 122.820 -0.036 0.000 1.933 472 A HA -0.246 4.077 4.320 0.005 0.000 0.218 472 A C 2.030 179.606 177.584 -0.012 0.000 1.175 472 A CA 1.908 53.925 52.037 -0.033 0.000 0.628 472 A CB -0.583 18.390 19.000 -0.046 0.000 0.814 472 A HN 0.391 nan 8.150 nan 0.000 0.444 473 D N -0.154 120.245 120.400 -0.001 0.000 2.104 473 D HA -0.123 4.520 4.640 0.005 0.000 0.194 473 D C 2.010 178.338 176.300 0.045 0.000 0.994 473 D CA 1.737 55.761 54.000 0.040 0.000 0.830 473 D CB -0.007 40.815 40.800 0.037 0.000 0.959 473 D HN 0.357 nan 8.370 nan 0.000 0.452 474 S N 0.036 115.750 115.700 0.022 0.000 2.370 474 S HA -0.154 4.319 4.470 0.005 0.000 0.226 474 S C 2.181 176.791 174.600 0.017 0.000 1.033 474 S CA 1.229 59.442 58.200 0.022 0.000 1.011 474 S CB -0.204 63.002 63.200 0.010 0.000 0.852 474 S HN 0.353 nan 8.310 nan 0.000 0.457 475 M N 0.555 120.154 119.600 -0.002 0.000 2.132 475 M HA -0.027 4.456 4.480 0.005 0.000 0.263 475 M C 2.001 178.282 176.300 -0.032 0.000 1.065 475 M CA 1.398 56.687 55.300 -0.018 0.000 1.122 475 M CB -0.614 31.967 32.600 -0.033 0.000 1.365 475 M HN 0.225 nan 8.290 nan 0.000 0.411 476 I N -0.194 120.358 120.570 -0.030 0.000 2.286 476 I HA -0.295 3.878 4.170 0.005 0.000 0.248 476 I C 2.533 178.644 176.117 -0.010 0.000 1.115 476 I CA 1.385 62.638 61.300 -0.079 0.000 1.392 476 I CB -0.356 37.628 38.000 -0.026 0.000 1.065 476 I HN 0.244 nan 8.210 nan 0.000 0.418 477 R N 0.447 121.013 120.500 0.109 0.000 2.081 477 R HA -0.133 4.210 4.340 0.005 0.000 0.235 477 R C 2.305 178.676 176.300 0.117 0.000 1.131 477 R CA 1.270 57.477 56.100 0.180 0.000 0.960 477 R CB -0.360 30.015 30.300 0.124 0.000 0.856 477 R HN 0.341 nan 8.270 nan 0.000 0.436 478 L N 0.526 121.777 121.223 0.048 0.000 2.083 478 L HA -0.209 4.133 4.340 0.005 0.000 0.209 478 L C 2.312 179.188 176.870 0.010 0.000 1.083 478 L CA 1.209 56.065 54.840 0.026 0.000 0.752 478 L CB -0.454 41.607 42.059 0.003 0.000 0.899 478 L HN 0.229 nan 8.230 nan 0.000 0.433 479 L N -1.565 119.629 121.223 -0.048 0.000 2.046 479 L HA -0.217 4.126 4.340 0.005 0.000 0.208 479 L C 2.548 179.371 176.870 -0.078 0.000 1.077 479 L CA 1.238 56.009 54.840 -0.115 0.000 0.747 479 L CB -0.548 41.368 42.059 -0.237 0.000 0.896 479 L HN 0.104 nan 8.230 nan 0.000 0.432 480 F N 0.669 120.608 119.950 -0.019 0.000 2.171 480 F HA -0.187 4.343 4.527 0.005 0.000 0.300 480 F C 2.284 178.100 175.800 0.026 0.000 1.090 480 F CA 1.316 59.316 58.000 -0.000 0.000 1.293 480 F CB -0.936 38.060 39.000 -0.007 0.000 1.013 480 F HN 0.168 nan 8.300 nan 0.000 0.486 481 N N -0.044 118.775 118.700 0.199 0.000 2.069 481 N HA -0.208 4.534 4.740 0.005 0.000 0.191 481 N C 1.343 176.896 175.510 0.073 0.000 1.031 481 N CA 1.398 54.514 53.050 0.110 0.000 0.852 481 N CB -0.233 38.297 38.487 0.072 0.000 1.018 481 N HN 0.174 nan 8.380 nan 0.000 0.423 482 D N 0.666 121.094 120.400 0.047 0.000 2.104 482 D HA -0.104 4.539 4.640 0.005 0.000 0.194 482 D C 2.140 178.453 176.300 0.022 0.000 0.994 482 D CA 0.672 54.681 54.000 0.016 0.000 0.830 482 D CB -0.585 40.206 40.800 -0.015 0.000 0.959 482 D HN 0.025 nan 8.370 nan 0.000 0.452 483 V N 0.786 120.730 119.914 0.050 0.000 2.287 483 V HA -0.289 3.834 4.120 0.005 0.000 0.248 483 V C 2.614 178.769 176.094 0.101 0.000 1.053 483 V CA 1.886 64.236 62.300 0.084 0.000 1.027 483 V CB -0.579 31.349 31.823 0.175 0.000 0.646 483 V HN 0.239 nan 8.190 nan 0.000 0.447 484 Q N -0.429 119.444 119.800 0.121 0.000 2.077 484 Q HA -0.245 4.098 4.340 0.005 0.000 0.206 484 Q C 2.259 178.284 176.000 0.042 0.000 0.989 484 Q CA 2.525 58.376 55.803 0.080 0.000 0.853 484 Q CB -0.231 28.552 28.738 0.074 0.000 0.907 484 Q HN 0.688 nan 8.270 nan 0.000 0.418 485 T N 1.409 115.984 114.554 0.035 0.000 2.746 485 T HA -0.131 4.222 4.350 0.005 0.000 0.267 485 T C 1.830 176.540 174.700 0.017 0.000 1.039 485 T CA 1.331 63.443 62.100 0.020 0.000 1.142 485 T CB -0.242 68.635 68.868 0.014 0.000 0.866 485 T HN 0.242 nan 8.240 nan 0.000 0.444 486 L N 0.602 121.831 121.223 0.011 0.000 1.989 486 L HA -0.167 4.176 4.340 0.005 0.000 0.211 486 L C 2.701 179.599 176.870 0.047 0.000 1.071 486 L CA 1.587 56.435 54.840 0.014 0.000 0.749 486 L CB -0.578 41.439 42.059 -0.070 0.000 0.890 486 L HN 0.230 nan 8.230 nan 0.000 0.431 487 K N -0.158 120.264 120.400 0.037 0.000 2.063 487 K HA -0.191 4.132 4.320 0.005 0.000 0.208 487 K C 1.768 178.375 176.600 0.013 0.000 1.048 487 K CA 1.631 57.934 56.287 0.028 0.000 0.928 487 K CB -0.312 32.194 32.500 0.010 0.000 0.713 487 K HN 0.266 nan 8.250 nan 0.000 0.442 488 D N 0.289 120.694 120.400 0.008 0.000 2.123 488 D HA -0.120 4.523 4.640 0.005 0.000 0.196 488 D C 1.825 178.124 176.300 -0.002 0.000 0.992 488 D CA 1.333 55.332 54.000 -0.001 0.000 0.833 488 D CB -0.419 40.381 40.800 -0.000 0.000 0.954 488 D HN 0.393 nan 8.370 nan 0.000 0.455 489 G N -0.545 108.260 108.800 0.008 0.000 2.848 489 G HA2 -0.126 3.837 3.960 0.005 0.000 0.208 489 G HA3 -0.126 3.837 3.960 0.005 0.000 0.208 489 G C 0.568 175.469 174.900 0.002 0.000 1.152 489 G CA -0.142 44.960 45.100 0.003 0.000 0.789 489 G HN 0.156 nan 8.290 nan 0.000 0.531 490 R N -0.289 120.218 120.500 0.011 0.000 3.422 490 R HA -0.203 4.139 4.340 0.005 0.000 0.267 490 R C 0.183 176.487 176.300 0.007 0.000 1.074 490 R CA 0.449 56.550 56.100 0.001 0.000 0.718 490 R CB -2.429 27.854 30.300 -0.029 0.000 1.157 490 R HN 0.624 nan 8.270 nan 0.000 0.440 491 H N 0.978 120.022 119.070 -0.043 0.000 2.886 491 H HA 0.045 4.604 4.556 0.005 0.000 0.329 491 H C -1.283 174.025 175.328 -0.032 0.000 1.044 491 H CA -1.249 54.772 56.048 -0.045 0.000 1.456 491 H CB 1.255 30.998 29.762 -0.031 0.000 1.464 491 H HN 0.015 nan 8.280 nan 0.000 0.573 492 P HA -0.106 nan 4.420 nan 0.000 0.222 492 P C 0.359 177.715 177.300 0.093 0.000 1.147 492 P CA 1.125 64.199 63.100 -0.043 0.000 0.790 492 P CB 0.395 32.022 31.700 -0.121 0.000 0.780 493 Q N -1.059 118.919 119.800 0.297 0.000 2.220 493 Q HA 0.271 4.614 4.340 0.005 0.000 0.205 493 Q C 2.003 178.100 176.000 0.161 0.000 0.865 493 Q CA 0.222 56.156 55.803 0.218 0.000 0.960 493 Q CB -0.652 28.210 28.738 0.205 0.000 1.097 493 Q HN 0.144 nan 8.270 nan 0.000 0.493 494 G N 1.119 110.026 108.800 0.179 0.000 2.556 494 G HA2 -0.397 3.565 3.960 0.005 0.000 0.220 494 G HA3 -0.397 3.565 3.960 0.005 0.000 0.220 494 G C 1.386 176.340 174.900 0.090 0.000 1.156 494 G CA 1.324 46.473 45.100 0.082 0.000 0.766 494 G HN 0.353 nan 8.290 nan 0.000 0.583 495 E N 0.523 120.771 120.200 0.079 0.000 2.051 495 E HA -0.097 4.256 4.350 0.005 0.000 0.192 495 E C 2.746 179.424 176.600 0.129 0.000 0.991 495 E CA 1.451 57.900 56.400 0.082 0.000 0.799 495 E CB -0.361 29.358 29.700 0.030 0.000 0.748 495 E HN 0.641 nan 8.360 nan 0.000 0.449 496 Q N -0.552 119.305 119.800 0.096 0.000 2.112 496 Q HA -0.201 4.142 4.340 0.005 0.000 0.206 496 Q C 2.292 178.343 176.000 0.085 0.000 0.987 496 Q CA 1.990 57.845 55.803 0.087 0.000 0.858 496 Q CB -0.268 28.510 28.738 0.066 0.000 0.905 496 Q HN 0.397 nan 8.270 nan 0.000 0.420 497 M N -0.913 118.728 119.600 0.068 0.000 2.229 497 M HA -0.171 4.312 4.480 0.005 0.000 0.264 497 M C 1.983 178.318 176.300 0.059 0.000 1.063 497 M CA 1.268 56.586 55.300 0.029 0.000 1.114 497 M CB -0.363 32.222 32.600 -0.025 0.000 1.387 497 M HN 0.225 nan 8.290 nan 0.000 0.420 498 Y N 1.769 122.089 120.300 0.033 0.000 2.097 498 Y HA -0.256 4.297 4.550 0.005 0.000 0.282 498 Y C 2.530 178.512 175.900 0.136 0.000 1.152 498 Y CA 1.778 59.937 58.100 0.099 0.000 1.136 498 Y CB -0.136 38.374 38.460 0.084 0.000 0.975 498 Y HN 0.058 nan 8.280 nan 0.000 0.498 499 R N 0.302 120.946 120.500 0.241 0.000 2.091 499 R HA -0.220 4.123 4.340 0.005 0.000 0.238 499 R C 2.388 178.736 176.300 0.081 0.000 1.136 499 R CA 1.845 58.058 56.100 0.189 0.000 0.959 499 R CB -0.845 29.568 30.300 0.189 0.000 0.856 499 R HN 0.449 nan 8.270 nan 0.000 0.437 500 R N 1.063 121.577 120.500 0.023 0.000 2.081 500 R HA -0.083 4.260 4.340 0.005 0.000 0.235 500 R C 2.046 178.283 176.300 -0.105 0.000 1.131 500 R CA 1.409 57.492 56.100 -0.029 0.000 0.960 500 R CB -0.230 30.047 30.300 -0.037 0.000 0.856 500 R HN 0.009 nan 8.270 nan 0.000 0.436 501 V N 0.306 120.097 119.914 -0.204 0.000 2.453 501 V HA -0.203 3.920 4.120 0.005 0.000 0.247 501 V C 1.992 177.865 176.094 -0.367 0.000 1.048 501 V CA 1.572 63.626 62.300 -0.411 0.000 1.049 501 V CB -0.758 30.647 31.823 -0.698 0.000 0.672 501 V HN 0.361 nan 8.190 nan 0.000 0.457 502 Y N 1.322 121.411 120.300 -0.350 0.000 2.207 502 Y HA -0.220 4.333 4.550 0.005 0.000 0.287 502 Y C 2.687 178.610 175.900 0.038 0.000 1.156 502 Y CA 1.562 59.632 58.100 -0.050 0.000 1.182 502 Y CB -0.302 38.117 38.460 -0.069 0.000 0.979 502 Y HN 0.133 nan 8.280 nan 0.000 0.521 503 R N -0.455 120.044 120.500 -0.000 0.000 2.091 503 R HA -0.193 4.149 4.340 0.005 0.000 0.238 503 R C 2.300 178.546 176.300 -0.091 0.000 1.136 503 R CA 1.815 57.884 56.100 -0.052 0.000 0.959 503 R CB -0.690 29.598 30.300 -0.020 0.000 0.856 503 R HN 0.373 nan 8.270 nan 0.000 0.437 504 L N -0.908 120.254 121.223 -0.100 0.000 2.056 504 L HA -0.200 4.143 4.340 0.005 0.000 0.207 504 L C 2.539 179.355 176.870 -0.090 0.000 1.078 504 L CA 1.422 56.200 54.840 -0.103 0.000 0.749 504 L CB -0.533 41.449 42.059 -0.128 0.000 0.901 504 L HN 0.264 nan 8.230 nan 0.000 0.433 505 H N 0.352 119.320 119.070 -0.169 0.000 2.319 505 H HA -0.211 4.348 4.556 0.005 0.000 0.299 505 H C 2.208 177.438 175.328 -0.164 0.000 1.092 505 H CA 1.832 57.812 56.048 -0.113 0.000 1.302 505 H CB 0.166 29.936 29.762 0.014 0.000 1.373 505 H HN -0.056 nan 8.280 nan 0.000 0.497 506 K N 0.386 120.606 120.400 -0.301 0.000 2.032 506 K HA -0.093 4.230 4.320 0.005 0.000 0.209 506 K C 2.506 178.971 176.600 -0.225 0.000 1.048 506 K CA 1.420 57.523 56.287 -0.307 0.000 0.927 506 K CB -0.244 32.121 32.500 -0.226 0.000 0.712 506 K HN 0.231 nan 8.250 nan 0.000 0.441 507 R N -0.097 120.304 120.500 -0.164 0.000 2.083 507 R HA -0.153 4.190 4.340 0.005 0.000 0.237 507 R C 2.186 178.408 176.300 -0.131 0.000 1.137 507 R CA 1.524 57.552 56.100 -0.121 0.000 0.951 507 R CB -0.542 29.702 30.300 -0.093 0.000 0.851 507 R HN 0.144 nan 8.270 nan 0.000 0.434 508 L N 0.679 121.806 121.223 -0.160 0.000 2.012 508 L HA -0.180 4.163 4.340 0.005 0.000 0.210 508 L C 2.077 178.846 176.870 -0.169 0.000 1.073 508 L CA 1.702 56.451 54.840 -0.151 0.000 0.748 508 L CB -0.583 41.391 42.059 -0.143 0.000 0.891 508 L HN -0.061 nan 8.230 nan 0.000 0.431 509 V N 0.168 119.920 119.914 -0.269 0.000 2.343 509 V HA -0.296 3.826 4.120 0.005 0.000 0.247 509 V C 2.838 178.865 176.094 -0.112 0.000 1.051 509 V CA 1.653 63.828 62.300 -0.208 0.000 1.036 509 V CB -1.374 30.279 31.823 -0.283 0.000 0.654 509 V HN 0.654 nan 8.190 nan 0.000 0.451 510 A N 0.056 122.810 122.820 -0.111 0.000 1.883 510 A HA -0.221 4.101 4.320 0.005 0.000 0.217 510 A C 2.157 179.720 177.584 -0.035 0.000 1.186 510 A CA 2.234 54.232 52.037 -0.064 0.000 0.624 510 A CB -0.591 18.371 19.000 -0.064 0.000 0.822 510 A HN 0.532 nan 8.150 nan 0.000 0.444 511 I N -1.257 119.288 120.570 -0.041 0.000 2.252 511 I HA -0.211 3.962 4.170 0.005 0.000 0.245 511 I C 2.701 178.835 176.117 0.028 0.000 1.102 511 I CA 1.584 62.876 61.300 -0.013 0.000 1.385 511 I CB -0.316 37.663 38.000 -0.035 0.000 1.064 511 I HN 0.355 nan 8.210 nan 0.000 0.414 512 R N 0.633 121.138 120.500 0.009 0.000 2.092 512 R HA -0.131 4.212 4.340 0.005 0.000 0.231 512 R C 2.218 178.584 176.300 0.109 0.000 1.119 512 R CA 1.831 57.972 56.100 0.067 0.000 0.970 512 R CB -0.221 30.089 30.300 0.017 0.000 0.864 512 R HN 0.263 nan 8.270 nan 0.000 0.440 513 T N 0.733 115.311 114.554 0.041 0.000 2.708 513 T HA -0.184 4.169 4.350 0.005 0.000 0.266 513 T C 1.533 176.251 174.700 0.030 0.000 1.037 513 T CA 1.744 63.859 62.100 0.026 0.000 1.146 513 T CB -0.276 68.591 68.868 -0.001 0.000 0.865 513 T HN 0.353 nan 8.240 nan 0.000 0.435 514 E N 0.483 120.706 120.200 0.037 0.000 2.085 514 E HA -0.176 4.177 4.350 0.005 0.000 0.194 514 E C 1.883 178.510 176.600 0.046 0.000 0.994 514 E CA 1.241 57.660 56.400 0.032 0.000 0.801 514 E CB -0.521 29.199 29.700 0.033 0.000 0.743 514 E HN 0.668 nan 8.360 nan 0.000 0.453 515 Y N 0.977 121.264 120.300 -0.022 0.000 2.145 515 Y HA -0.135 4.418 4.550 0.005 0.000 0.286 515 Y C 1.690 177.581 175.900 -0.015 0.000 1.145 515 Y CA 2.375 60.464 58.100 -0.018 0.000 1.148 515 Y CB -0.588 37.860 38.460 -0.019 0.000 0.981 515 Y HN 0.125 nan 8.280 nan 0.000 0.507 516 N N -0.042 118.585 118.700 -0.121 0.000 2.223 516 N HA -0.169 4.573 4.740 0.005 0.000 0.185 516 N C 1.743 177.148 175.510 -0.174 0.000 1.016 516 N CA 1.249 54.186 53.050 -0.189 0.000 0.863 516 N CB -0.185 38.285 38.487 -0.027 0.000 0.983 516 N HN 0.355 nan 8.380 nan 0.000 0.429 517 L N 0.313 121.469 121.223 -0.111 0.000 2.072 517 L HA -0.043 4.300 4.340 0.005 0.000 0.205 517 L C 2.428 179.237 176.870 -0.103 0.000 1.079 517 L CA 0.899 55.689 54.840 -0.084 0.000 0.752 517 L CB -0.083 41.948 42.059 -0.046 0.000 0.906 517 L HN 0.147 nan 8.230 nan 0.000 0.436 518 R N -0.531 119.894 120.500 -0.125 0.000 2.146 518 R HA 0.191 4.534 4.340 0.005 0.000 0.206 518 R C 1.810 178.025 176.300 -0.143 0.000 1.049 518 R CA 0.745 56.784 56.100 -0.102 0.000 1.029 518 R CB 0.260 30.526 30.300 -0.056 0.000 0.949 518 R HN 0.335 nan 8.270 nan 0.000 0.471 519 L N -0.439 120.618 121.223 -0.277 0.000 2.781 519 L HA 0.248 4.591 4.340 0.005 0.000 0.245 519 L C 0.506 177.159 176.870 -0.362 0.000 1.118 519 L CA 0.195 54.854 54.840 -0.301 0.000 0.918 519 L CB 0.304 42.203 42.059 -0.267 0.000 1.246 519 L HN -0.160 nan 8.230 nan 0.000 0.526 520 K N 0.000 120.146 120.400 -0.424 0.000 2.780 520 K HA 0.000 4.323 4.320 0.005 0.000 0.191 520 K CA 0.000 56.116 56.287 -0.285 0.000 0.838 520 K CB 0.000 32.296 32.500 -0.339 0.000 1.064 520 K HN 0.000 nan 8.250 nan 0.000 0.543