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 3l4q_1_D DATA FIRST_RESID 429 DATA SEQUENCE KEDSVEAVGA QLKVYHQQYQ DKSREYDQLY EEYTRTSQEL QMKRTAIEAF DATA SEQUENCE NETIKIFEEQ GQTQEKSSKE YLERFRREGN EKEMQRILLN SERLKSRIAE DATA SEQUENCE IHESRTKLEQ ELRAQASDNR EIDKRMNSLK PDLMQLRKIR DQYLVWLTQK DATA SEQUENCE GARQKKINEW LGI 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 429 K HA 0.000 nan 4.320 nan 0.000 0.191 429 K C 0.000 176.649 176.600 0.082 0.000 0.988 429 K CA 0.000 56.324 56.287 0.062 0.000 0.838 429 K CB 0.000 32.526 32.500 0.044 0.000 1.064 430 E N 1.803 122.051 120.200 0.079 0.000 2.465 430 E HA 0.037 4.386 4.350 -0.000 0.000 0.195 430 E C -0.039 176.630 176.600 0.115 0.000 1.028 430 E CA 0.354 56.818 56.400 0.105 0.000 0.899 430 E CB 0.497 30.249 29.700 0.087 0.000 1.032 430 E HN 0.424 nan 8.360 nan 0.000 0.468 431 D N -1.039 119.416 120.400 0.091 0.000 2.249 431 D HA -0.013 4.627 4.640 -0.000 0.000 0.205 431 D C 1.829 178.173 176.300 0.074 0.000 0.962 431 D CA 0.621 54.668 54.000 0.079 0.000 0.860 431 D CB 0.315 41.148 40.800 0.055 0.000 0.955 431 D HN -0.021 nan 8.370 nan 0.000 0.505 432 S N -0.997 114.755 115.700 0.087 0.000 2.370 432 S HA -0.139 4.330 4.470 -0.000 0.000 0.226 432 S C 2.001 176.672 174.600 0.119 0.000 1.033 432 S CA 0.926 59.179 58.200 0.088 0.000 1.011 432 S CB -0.278 63.009 63.200 0.145 0.000 0.852 432 S HN 0.139 nan 8.310 nan 0.000 0.457 433 V N 2.153 122.194 119.914 0.210 0.000 2.332 433 V HA -0.145 3.975 4.120 -0.000 0.000 0.248 433 V C 2.636 178.804 176.094 0.123 0.000 1.055 433 V CA 1.857 64.321 62.300 0.273 0.000 1.038 433 V CB -0.602 31.398 31.823 0.294 0.000 0.651 433 V HN 0.451 nan 8.190 nan 0.000 0.450 434 E N 0.136 120.414 120.200 0.130 0.000 2.072 434 E HA -0.151 4.199 4.350 -0.000 0.000 0.191 434 E C 2.393 178.946 176.600 -0.079 0.000 0.985 434 E CA 1.451 57.910 56.400 0.099 0.000 0.801 434 E CB -0.554 29.236 29.700 0.150 0.000 0.750 434 E HN 0.574 nan 8.360 nan 0.000 0.452 435 A N 1.153 123.932 122.820 -0.068 0.000 1.865 435 A HA -0.170 4.150 4.320 -0.000 0.000 0.217 435 A C 2.647 180.107 177.584 -0.207 0.000 1.191 435 A CA 1.819 53.785 52.037 -0.118 0.000 0.623 435 A CB -0.868 18.081 19.000 -0.084 0.000 0.826 435 A HN 0.139 nan 8.150 nan 0.000 0.444 436 V N 0.091 119.866 119.914 -0.231 0.000 2.343 436 V HA -0.203 3.916 4.120 -0.000 0.000 0.247 436 V C 2.844 178.711 176.094 -0.379 0.000 1.051 436 V CA 1.939 64.087 62.300 -0.255 0.000 1.036 436 V CB -1.696 29.859 31.823 -0.446 0.000 0.654 436 V HN 0.649 nan 8.190 nan 0.000 0.451 437 G N -0.034 108.302 108.800 -0.775 0.000 2.599 437 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.219 437 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.219 437 G C 1.777 176.057 174.900 -1.034 0.000 1.193 437 G CA 1.579 45.606 45.100 -1.788 0.000 0.778 437 G HN 0.647 nan 8.290 nan 0.000 0.589 438 A N 0.124 122.599 122.820 -0.576 0.000 1.877 438 A HA -0.112 4.207 4.320 -0.000 0.000 0.216 438 A C 2.357 179.766 177.584 -0.293 0.000 1.186 438 A CA 2.329 54.184 52.037 -0.303 0.000 0.620 438 A CB -0.629 18.272 19.000 -0.164 0.000 0.822 438 A HN 0.461 nan 8.150 nan 0.000 0.443 439 Q N -0.641 118.971 119.800 -0.314 0.000 2.234 439 Q HA -0.160 4.180 4.340 -0.000 0.000 0.206 439 Q C 1.776 177.459 176.000 -0.528 0.000 0.980 439 Q CA 1.704 57.257 55.803 -0.416 0.000 0.869 439 Q CB -0.460 28.108 28.738 -0.284 0.000 0.912 439 Q HN 0.602 nan 8.270 nan 0.000 0.436 440 L N 0.405 121.449 121.223 -0.300 0.000 2.027 440 L HA -0.124 4.216 4.340 -0.000 0.000 0.206 440 L C 2.162 178.982 176.870 -0.083 0.000 1.074 440 L CA 1.955 56.710 54.840 -0.142 0.000 0.745 440 L CB -0.543 41.499 42.059 -0.028 0.000 0.898 440 L HN 0.122 nan 8.230 nan 0.000 0.433 441 K N -0.780 119.564 120.400 -0.095 0.000 2.113 441 K HA -0.167 4.153 4.320 -0.000 0.000 0.208 441 K C 1.888 178.479 176.600 -0.013 0.000 1.047 441 K CA 1.819 58.121 56.287 0.024 0.000 0.928 441 K CB -0.157 32.368 32.500 0.042 0.000 0.716 441 K HN 0.342 nan 8.250 nan 0.000 0.446 442 V N 0.499 120.312 119.914 -0.169 0.000 2.223 442 V HA -0.275 3.845 4.120 -0.000 0.000 0.244 442 V C 2.098 178.121 176.094 -0.119 0.000 1.045 442 V CA 1.827 63.999 62.300 -0.213 0.000 1.000 442 V CB -0.726 30.849 31.823 -0.414 0.000 0.635 442 V HN 0.257 nan 8.190 nan 0.000 0.445 443 Y N 0.067 120.297 120.300 -0.117 0.000 2.256 443 Y HA -0.228 4.322 4.550 -0.000 0.000 0.288 443 Y C 2.578 178.500 175.900 0.037 0.000 1.155 443 Y CA 1.693 59.737 58.100 -0.093 0.000 1.203 443 Y CB -1.105 37.218 38.460 -0.227 0.000 0.980 443 Y HN 0.454 nan 8.280 nan 0.000 0.530 444 H N -0.338 118.794 119.070 0.104 0.000 2.326 444 H HA -0.118 4.438 4.556 -0.000 0.000 0.301 444 H C 2.214 177.632 175.328 0.150 0.000 1.081 444 H CA 1.987 58.111 56.048 0.127 0.000 1.334 444 H CB -0.069 29.753 29.762 0.100 0.000 1.385 444 H HN 0.116 nan 8.280 nan 0.000 0.504 445 Q N 0.633 120.462 119.800 0.048 0.000 2.030 445 Q HA -0.158 4.181 4.340 -0.000 0.000 0.204 445 Q C 2.428 178.421 176.000 -0.012 0.000 0.986 445 Q CA 1.961 57.747 55.803 -0.029 0.000 0.843 445 Q CB -0.282 28.455 28.738 -0.002 0.000 0.904 445 Q HN 0.636 nan 8.270 nan 0.000 0.420 446 Q N -1.471 118.352 119.800 0.038 0.000 2.133 446 Q HA -0.256 4.084 4.340 -0.000 0.000 0.208 446 Q C 1.855 177.890 176.000 0.058 0.000 0.991 446 Q CA 1.968 57.803 55.803 0.054 0.000 0.867 446 Q CB -0.367 28.434 28.738 0.106 0.000 0.911 446 Q HN 0.529 nan 8.270 nan 0.000 0.417 447 Y N 0.915 121.195 120.300 -0.033 0.000 2.263 447 Y HA -0.183 4.367 4.550 -0.000 0.000 0.292 447 Y C 2.151 177.989 175.900 -0.103 0.000 1.130 447 Y CA 1.426 59.491 58.100 -0.059 0.000 1.179 447 Y CB 0.181 38.623 38.460 -0.029 0.000 0.998 447 Y HN 0.082 nan 8.280 nan 0.000 0.532 448 Q N -0.199 119.487 119.800 -0.190 0.000 2.172 448 Q HA -0.168 4.172 4.340 -0.000 0.000 0.200 448 Q C 1.528 177.400 176.000 -0.214 0.000 0.964 448 Q CA 1.379 57.026 55.803 -0.259 0.000 0.855 448 Q CB -0.021 28.590 28.738 -0.211 0.000 0.918 448 Q HN 0.532 nan 8.270 nan 0.000 0.444 449 D N 0.783 121.097 120.400 -0.144 0.000 2.084 449 D HA -0.143 4.497 4.640 -0.000 0.000 0.196 449 D C 1.712 177.948 176.300 -0.106 0.000 0.985 449 D CA 1.153 55.096 54.000 -0.095 0.000 0.826 449 D CB -0.058 40.709 40.800 -0.055 0.000 0.978 449 D HN -0.018 nan 8.370 nan 0.000 0.456 450 K N 0.558 120.879 120.400 -0.131 0.000 2.103 450 K HA -0.080 4.240 4.320 -0.000 0.000 0.207 450 K C 2.150 178.657 176.600 -0.156 0.000 1.048 450 K CA 0.972 57.189 56.287 -0.115 0.000 0.930 450 K CB -0.346 32.093 32.500 -0.102 0.000 0.716 450 K HN -0.091 nan 8.250 nan 0.000 0.444 451 S N -0.314 115.184 115.700 -0.338 0.000 2.383 451 S HA -0.074 4.396 4.470 -0.000 0.000 0.227 451 S C 1.957 176.500 174.600 -0.096 0.000 1.026 451 S CA 1.030 59.041 58.200 -0.316 0.000 0.981 451 S CB -0.152 62.708 63.200 -0.567 0.000 0.818 451 S HN 0.289 nan 8.310 nan 0.000 0.472 452 R N 0.798 121.239 120.500 -0.098 0.000 2.082 452 R HA -0.123 4.217 4.340 -0.000 0.000 0.234 452 R C 2.432 178.736 176.300 0.007 0.000 1.136 452 R CA 1.970 58.049 56.100 -0.035 0.000 0.935 452 R CB -0.480 29.794 30.300 -0.044 0.000 0.842 452 R HN 0.527 nan 8.270 nan 0.000 0.430 453 E N -0.636 119.565 120.200 0.002 0.000 2.048 453 E HA -0.309 4.041 4.350 -0.000 0.000 0.202 453 E C 1.850 178.477 176.600 0.046 0.000 1.021 453 E CA 2.007 58.417 56.400 0.017 0.000 0.825 453 E CB -0.312 29.396 29.700 0.014 0.000 0.756 453 E HN 0.414 nan 8.360 nan 0.000 0.454 454 Y N 1.345 121.617 120.300 -0.045 0.000 2.165 454 Y HA -0.252 4.298 4.550 -0.000 0.000 0.286 454 Y C 1.718 177.630 175.900 0.020 0.000 1.155 454 Y CA 2.343 60.430 58.100 -0.022 0.000 1.164 454 Y CB -0.077 38.351 38.460 -0.054 0.000 0.978 454 Y HN 0.129 nan 8.280 nan 0.000 0.513 455 D N -0.621 119.890 120.400 0.184 0.000 2.149 455 D HA -0.157 4.483 4.640 -0.000 0.000 0.201 455 D C 2.084 178.434 176.300 0.084 0.000 0.972 455 D CA 1.206 55.293 54.000 0.145 0.000 0.835 455 D CB -0.199 40.665 40.800 0.106 0.000 0.966 455 D HN 0.462 nan 8.370 nan 0.000 0.476 456 Q N 0.114 119.937 119.800 0.038 0.000 2.029 456 Q HA -0.185 4.155 4.340 -0.000 0.000 0.209 456 Q C 2.305 178.305 176.000 -0.001 0.000 0.999 456 Q CA 1.148 56.962 55.803 0.018 0.000 0.857 456 Q CB -0.282 28.458 28.738 0.004 0.000 0.926 456 Q HN 0.340 nan 8.270 nan 0.000 0.415 457 L N -0.768 120.420 121.223 -0.058 0.000 2.043 457 L HA -0.253 4.086 4.340 -0.000 0.000 0.212 457 L C 2.405 179.230 176.870 -0.076 0.000 1.075 457 L CA 1.443 56.225 54.840 -0.095 0.000 0.752 457 L CB -0.675 41.272 42.059 -0.186 0.000 0.891 457 L HN 0.303 nan 8.230 nan 0.000 0.432 458 Y N 1.000 121.162 120.300 -0.230 0.000 2.114 458 Y HA -0.319 4.230 4.550 -0.000 0.000 0.282 458 Y C 2.551 178.457 175.900 0.011 0.000 1.165 458 Y CA 1.996 60.019 58.100 -0.129 0.000 1.148 458 Y CB -0.121 38.283 38.460 -0.094 0.000 0.972 458 Y HN 0.194 nan 8.280 nan 0.000 0.504 459 E N -0.220 120.045 120.200 0.108 0.000 2.017 459 E HA -0.276 4.074 4.350 -0.000 0.000 0.193 459 E C 2.199 178.787 176.600 -0.020 0.000 0.997 459 E CA 1.344 57.781 56.400 0.061 0.000 0.804 459 E CB -0.279 29.467 29.700 0.077 0.000 0.757 459 E HN 0.533 nan 8.360 nan 0.000 0.448 460 E N -0.034 120.159 120.200 -0.012 0.000 2.113 460 E HA -0.318 4.032 4.350 -0.000 0.000 0.210 460 E C 1.939 178.512 176.600 -0.046 0.000 1.040 460 E CA 1.822 58.206 56.400 -0.026 0.000 0.847 460 E CB -0.274 29.418 29.700 -0.013 0.000 0.755 460 E HN 0.301 nan 8.360 nan 0.000 0.459 461 Y N 0.998 121.189 120.300 -0.182 0.000 2.053 461 Y HA -0.304 4.246 4.550 -0.000 0.000 0.277 461 Y C 2.759 178.525 175.900 -0.224 0.000 1.159 461 Y CA 2.840 60.811 58.100 -0.216 0.000 1.125 461 Y CB -0.738 37.550 38.460 -0.286 0.000 0.969 461 Y HN 0.275 nan 8.280 nan 0.000 0.492 462 T N -1.304 113.147 114.554 -0.171 0.000 2.821 462 T HA -0.192 4.158 4.350 -0.000 0.000 0.267 462 T C 2.019 176.619 174.700 -0.166 0.000 1.046 462 T CA 1.294 63.278 62.100 -0.193 0.000 1.139 462 T CB -0.552 68.208 68.868 -0.180 0.000 0.871 462 T HN 0.409 nan 8.240 nan 0.000 0.454 463 R N 1.494 121.918 120.500 -0.126 0.000 2.097 463 R HA -0.171 4.169 4.340 -0.000 0.000 0.236 463 R C 2.749 178.969 176.300 -0.133 0.000 1.135 463 R CA 2.514 58.556 56.100 -0.098 0.000 0.934 463 R CB -1.032 29.228 30.300 -0.066 0.000 0.846 463 R HN 0.658 nan 8.270 nan 0.000 0.431 464 T N -2.185 112.264 114.554 -0.176 0.000 2.915 464 T HA -0.076 4.274 4.350 -0.000 0.000 0.269 464 T C 2.013 176.573 174.700 -0.233 0.000 1.071 464 T CA 1.397 63.388 62.100 -0.183 0.000 1.132 464 T CB -0.271 68.488 68.868 -0.181 0.000 0.878 464 T HN 0.245 nan 8.240 nan 0.000 0.479 465 S N 0.697 116.195 115.700 -0.337 0.000 2.399 465 S HA -0.157 4.313 4.470 -0.000 0.000 0.231 465 S C 2.241 176.731 174.600 -0.182 0.000 1.022 465 S CA 1.445 59.445 58.200 -0.333 0.000 0.983 465 S CB -0.480 62.449 63.200 -0.452 0.000 0.803 465 S HN 0.705 nan 8.310 nan 0.000 0.480 466 Q N 0.458 120.175 119.800 -0.140 0.000 2.016 466 Q HA -0.100 4.240 4.340 -0.000 0.000 0.200 466 Q C 2.026 177.979 176.000 -0.079 0.000 0.978 466 Q CA 1.624 57.374 55.803 -0.089 0.000 0.833 466 Q CB -0.176 28.522 28.738 -0.067 0.000 0.895 466 Q HN 0.647 nan 8.270 nan 0.000 0.427 467 E N 0.366 120.517 120.200 -0.082 0.000 2.169 467 E HA -0.260 4.090 4.350 -0.000 0.000 0.202 467 E C 2.058 178.618 176.600 -0.068 0.000 1.016 467 E CA 1.349 57.708 56.400 -0.069 0.000 0.817 467 E CB -0.317 29.341 29.700 -0.070 0.000 0.736 467 E HN 0.428 nan 8.360 nan 0.000 0.462 468 L N 0.448 121.618 121.223 -0.088 0.000 2.083 468 L HA -0.234 4.106 4.340 -0.000 0.000 0.209 468 L C 2.790 179.625 176.870 -0.058 0.000 1.083 468 L CA 1.331 56.124 54.840 -0.077 0.000 0.752 468 L CB -0.314 41.684 42.059 -0.101 0.000 0.899 468 L HN 0.175 nan 8.230 nan 0.000 0.433 469 Q N -0.230 119.534 119.800 -0.060 0.000 2.123 469 Q HA -0.171 4.169 4.340 -0.000 0.000 0.199 469 Q C 2.335 178.311 176.000 -0.040 0.000 0.966 469 Q CA 1.207 56.983 55.803 -0.045 0.000 0.845 469 Q CB 0.065 28.777 28.738 -0.044 0.000 0.907 469 Q HN 0.414 nan 8.270 nan 0.000 0.439 470 M N -0.057 119.517 119.600 -0.043 0.000 2.067 470 M HA -0.192 4.287 4.480 -0.000 0.000 0.260 470 M C 2.002 178.281 176.300 -0.036 0.000 1.069 470 M CA 1.721 56.996 55.300 -0.040 0.000 1.117 470 M CB -0.055 32.521 32.600 -0.041 0.000 1.334 470 M HN 0.066 nan 8.290 nan 0.000 0.407 471 K N -0.605 119.777 120.400 -0.030 0.000 2.097 471 K HA -0.157 4.163 4.320 -0.000 0.000 0.206 471 K C 2.098 178.696 176.600 -0.005 0.000 1.049 471 K CA 1.102 57.380 56.287 -0.014 0.000 0.933 471 K CB -0.208 32.286 32.500 -0.010 0.000 0.717 471 K HN 0.262 nan 8.250 nan 0.000 0.442 472 R N 0.334 120.825 120.500 -0.015 0.000 2.075 472 R HA -0.123 4.217 4.340 -0.000 0.000 0.232 472 R C 2.450 178.742 176.300 -0.014 0.000 1.126 472 R CA 1.764 57.857 56.100 -0.011 0.000 0.963 472 R CB -0.280 30.008 30.300 -0.020 0.000 0.858 472 R HN 0.126 nan 8.270 nan 0.000 0.435 473 T N -0.268 114.270 114.554 -0.027 0.000 2.737 473 T HA -0.082 4.268 4.350 -0.000 0.000 0.265 473 T C 1.770 176.437 174.700 -0.054 0.000 1.038 473 T CA 1.347 63.425 62.100 -0.037 0.000 1.144 473 T CB -0.227 68.617 68.868 -0.041 0.000 0.866 473 T HN 0.414 nan 8.240 nan 0.000 0.434 474 A N 0.956 123.737 122.820 -0.066 0.000 1.927 474 A HA -0.115 4.205 4.320 -0.000 0.000 0.220 474 A C 2.268 179.811 177.584 -0.069 0.000 1.185 474 A CA 2.040 54.005 52.037 -0.119 0.000 0.639 474 A CB -0.991 17.944 19.000 -0.109 0.000 0.820 474 A HN 0.643 nan 8.150 nan 0.000 0.451 475 I N -0.113 120.485 120.570 0.047 0.000 2.226 475 I HA -0.243 3.927 4.170 -0.000 0.000 0.245 475 I C 2.376 178.544 176.117 0.084 0.000 1.100 475 I CA 1.413 62.798 61.300 0.141 0.000 1.374 475 I CB -0.332 37.721 38.000 0.090 0.000 1.057 475 I HN 0.350 nan 8.210 nan 0.000 0.413 476 E N 0.823 121.032 120.200 0.016 0.000 2.147 476 E HA -0.297 4.053 4.350 -0.000 0.000 0.199 476 E C 2.246 178.835 176.600 -0.018 0.000 1.005 476 E CA 1.742 58.138 56.400 -0.006 0.000 0.810 476 E CB -0.415 29.270 29.700 -0.025 0.000 0.736 476 E HN 0.612 nan 8.360 nan 0.000 0.460 477 A N 0.643 123.430 122.820 -0.056 0.000 1.878 477 A HA -0.037 4.282 4.320 -0.000 0.000 0.213 477 A C 1.993 179.524 177.584 -0.089 0.000 1.192 477 A CA 0.490 52.460 52.037 -0.112 0.000 0.619 477 A CB -0.642 18.241 19.000 -0.196 0.000 0.837 477 A HN 0.081 nan 8.150 nan 0.000 0.446 478 F N 1.422 121.329 119.950 -0.073 0.000 2.063 478 F HA -0.250 4.277 4.527 -0.000 0.000 0.298 478 F C 2.326 178.059 175.800 -0.113 0.000 1.109 478 F CA 1.837 59.785 58.000 -0.087 0.000 1.212 478 F CB -0.689 38.269 39.000 -0.071 0.000 0.973 478 F HN 0.225 nan 8.300 nan 0.000 0.480 479 N N 0.077 118.847 118.700 0.118 0.000 2.120 479 N HA -0.193 4.547 4.740 -0.000 0.000 0.188 479 N C 1.903 177.399 175.510 -0.023 0.000 1.024 479 N CA 1.324 54.383 53.050 0.016 0.000 0.852 479 N CB -0.558 37.927 38.487 -0.003 0.000 1.003 479 N HN 0.278 nan 8.380 nan 0.000 0.424 480 E N 0.653 120.833 120.200 -0.032 0.000 2.049 480 E HA -0.141 4.209 4.350 -0.000 0.000 0.198 480 E C 1.633 178.166 176.600 -0.112 0.000 1.007 480 E CA 1.908 58.273 56.400 -0.058 0.000 0.809 480 E CB -0.633 29.033 29.700 -0.057 0.000 0.749 480 E HN 0.248 nan 8.360 nan 0.000 0.450 481 T N 0.515 114.969 114.554 -0.166 0.000 2.777 481 T HA -0.057 4.293 4.350 -0.000 0.000 0.266 481 T C 1.966 176.344 174.700 -0.536 0.000 1.040 481 T CA 1.335 63.204 62.100 -0.386 0.000 1.141 481 T CB -0.282 68.357 68.868 -0.382 0.000 0.868 481 T HN 0.155 nan 8.240 nan 0.000 0.444 482 I N 1.001 121.419 120.570 -0.253 0.000 2.226 482 I HA -0.197 3.973 4.170 -0.000 0.000 0.245 482 I C 2.624 178.730 176.117 -0.019 0.000 1.100 482 I CA 1.288 62.534 61.300 -0.090 0.000 1.374 482 I CB -0.295 37.718 38.000 0.021 0.000 1.057 482 I HN 0.238 nan 8.210 nan 0.000 0.413 483 K N 1.714 122.090 120.400 -0.040 0.000 2.009 483 K HA -0.221 4.099 4.320 -0.000 0.000 0.210 483 K C 2.104 178.712 176.600 0.013 0.000 1.049 483 K CA 1.833 58.119 56.287 -0.001 0.000 0.929 483 K CB -0.207 32.285 32.500 -0.014 0.000 0.714 483 K HN 0.248 nan 8.250 nan 0.000 0.440 484 I N 0.431 120.980 120.570 -0.036 0.000 2.226 484 I HA -0.260 3.910 4.170 -0.000 0.000 0.245 484 I C 2.227 178.456 176.117 0.188 0.000 1.100 484 I CA 1.431 62.751 61.300 0.033 0.000 1.374 484 I CB -0.321 37.678 38.000 -0.003 0.000 1.057 484 I HN 0.190 nan 8.210 nan 0.000 0.413 485 F N 0.882 120.857 119.950 0.041 0.000 2.171 485 F HA -0.196 4.330 4.527 -0.000 0.000 0.300 485 F C 2.548 178.360 175.800 0.019 0.000 1.090 485 F CA 0.751 58.769 58.000 0.029 0.000 1.293 485 F CB -0.286 38.734 39.000 0.033 0.000 1.013 485 F HN 0.111 nan 8.300 nan 0.000 0.486 486 E N 0.358 120.687 120.200 0.216 0.000 2.152 486 E HA -0.168 4.182 4.350 -0.000 0.000 0.192 486 E C 1.412 178.064 176.600 0.086 0.000 0.983 486 E CA 0.723 57.198 56.400 0.125 0.000 0.818 486 E CB -0.158 29.612 29.700 0.117 0.000 0.758 486 E HN 0.488 nan 8.360 nan 0.000 0.467 487 E N 0.179 120.431 120.200 0.087 0.000 2.526 487 E HA -0.106 4.243 4.350 -0.000 0.000 0.198 487 E C 1.056 177.692 176.600 0.060 0.000 1.091 487 E CA 0.313 56.751 56.400 0.062 0.000 0.880 487 E CB 0.207 29.940 29.700 0.055 0.000 0.873 487 E HN 0.229 nan 8.360 nan 0.000 0.527 488 Q N -1.940 117.901 119.800 0.069 0.000 2.215 488 Q HA 0.101 4.440 4.340 -0.000 0.000 0.257 488 Q C 1.848 177.863 176.000 0.026 0.000 0.792 488 Q CA 0.213 56.046 55.803 0.051 0.000 0.958 488 Q CB 0.902 29.680 28.738 0.066 0.000 1.158 488 Q HN 0.239 nan 8.270 nan 0.000 0.490 489 G N 0.338 109.155 108.800 0.029 0.000 2.534 489 G HA2 -0.180 3.779 3.960 -0.000 0.000 0.217 489 G HA3 -0.180 3.779 3.960 -0.000 0.000 0.217 489 G C 1.277 176.182 174.900 0.008 0.000 1.128 489 G CA 0.361 45.464 45.100 0.006 0.000 0.784 489 G HN 0.074 nan 8.290 nan 0.000 0.542 490 Q N 0.488 120.301 119.800 0.021 0.000 2.061 490 Q HA -0.057 4.283 4.340 -0.000 0.000 0.195 490 Q C 2.936 178.947 176.000 0.019 0.000 0.967 490 Q CA 1.828 57.642 55.803 0.019 0.000 0.829 490 Q CB -0.922 27.831 28.738 0.025 0.000 0.900 490 Q HN 0.598 nan 8.270 nan 0.000 0.450 491 T N -0.696 113.872 114.554 0.023 0.000 2.951 491 T HA -0.100 4.249 4.350 -0.000 0.000 0.268 491 T C 1.760 176.474 174.700 0.024 0.000 1.073 491 T CA 1.020 63.135 62.100 0.025 0.000 1.134 491 T CB 0.037 68.921 68.868 0.027 0.000 0.884 491 T HN 0.077 nan 8.240 nan 0.000 0.479 492 Q N 1.654 121.463 119.800 0.015 0.000 2.016 492 Q HA -0.152 4.188 4.340 -0.000 0.000 0.200 492 Q C 2.218 178.227 176.000 0.015 0.000 0.978 492 Q CA 1.919 57.726 55.803 0.007 0.000 0.833 492 Q CB -0.399 28.327 28.738 -0.019 0.000 0.895 492 Q HN 0.736 nan 8.270 nan 0.000 0.427 493 E N -0.325 119.879 120.200 0.006 0.000 2.333 493 E HA -0.171 4.179 4.350 -0.000 0.000 0.198 493 E C 1.532 178.147 176.600 0.024 0.000 1.007 493 E CA 0.883 57.287 56.400 0.007 0.000 0.845 493 E CB 0.262 29.960 29.700 -0.003 0.000 0.766 493 E HN 0.096 nan 8.360 nan 0.000 0.507 494 K N -0.411 120.006 120.400 0.029 0.000 2.166 494 K HA 0.008 4.328 4.320 -0.000 0.000 0.201 494 K C 1.937 178.568 176.600 0.050 0.000 1.052 494 K CA 1.079 57.386 56.287 0.033 0.000 0.969 494 K CB 0.100 32.615 32.500 0.025 0.000 0.761 494 K HN 0.079 nan 8.250 nan 0.000 0.459 495 S N -0.743 114.997 115.700 0.066 0.000 2.607 495 S HA 0.020 4.490 4.470 -0.000 0.000 0.224 495 S C 1.485 176.207 174.600 0.204 0.000 0.969 495 S CA 0.655 58.916 58.200 0.102 0.000 0.927 495 S CB -0.024 63.233 63.200 0.095 0.000 0.772 495 S HN 0.057 nan 8.310 nan 0.000 0.533 496 S N 0.169 115.985 115.700 0.193 0.000 2.575 496 S HA 0.352 4.822 4.470 -0.000 0.000 0.237 496 S C 1.121 175.863 174.600 0.237 0.000 0.975 496 S CA -0.585 57.828 58.200 0.355 0.000 0.960 496 S CB -0.228 63.062 63.200 0.150 0.000 0.822 496 S HN 0.493 nan 8.310 nan 0.000 0.472 497 K N 1.083 121.546 120.400 0.105 0.000 2.432 497 K HA 0.009 4.328 4.320 -0.000 0.000 0.196 497 K C 1.222 177.813 176.600 -0.015 0.000 1.038 497 K CA 1.022 57.332 56.287 0.039 0.000 0.986 497 K CB 0.148 32.658 32.500 0.017 0.000 0.782 497 K HN 0.652 nan 8.250 nan 0.000 0.485 498 E N -1.094 119.035 120.200 -0.118 0.000 2.394 498 E HA -0.038 4.311 4.350 -0.000 0.000 0.191 498 E C -0.275 176.012 176.600 -0.521 0.000 1.044 498 E CA 0.074 56.288 56.400 -0.310 0.000 0.939 498 E CB 0.213 29.674 29.700 -0.398 0.000 1.089 498 E HN 0.298 nan 8.360 nan 0.000 0.456 499 Y N -0.610 119.714 120.300 0.041 0.000 2.728 499 Y HA 0.259 4.808 4.550 -0.000 0.000 0.256 499 Y C 1.070 176.985 175.900 0.025 0.000 1.112 499 Y CA -0.507 57.633 58.100 0.067 0.000 1.240 499 Y CB 0.937 39.411 38.460 0.025 0.000 1.337 499 Y HN 0.174 nan 8.280 nan 0.000 0.559 500 L N -0.111 121.185 121.223 0.122 0.000 2.642 500 L HA 0.262 4.602 4.340 -0.000 0.000 0.233 500 L C 1.485 178.418 176.870 0.106 0.000 1.077 500 L CA 1.094 55.967 54.840 0.055 0.000 0.879 500 L CB 0.664 42.728 42.059 0.009 0.000 1.151 500 L HN 0.319 nan 8.230 nan 0.000 0.495 501 E N 0.333 120.581 120.200 0.081 0.000 2.152 501 E HA 0.001 4.351 4.350 -0.000 0.000 0.195 501 E C 0.638 177.279 176.600 0.068 0.000 0.934 501 E CA -0.080 56.355 56.400 0.058 0.000 0.869 501 E CB 0.447 30.154 29.700 0.012 0.000 0.842 501 E HN 0.160 nan 8.360 nan 0.000 0.472 502 R N 0.206 120.730 120.500 0.040 0.000 4.394 502 R HA 0.126 4.465 4.340 -0.000 0.000 0.257 502 R C 0.194 176.574 176.300 0.133 0.000 1.727 502 R CA -0.154 55.963 56.100 0.028 0.000 1.497 502 R CB 0.022 30.285 30.300 -0.061 0.000 1.406 502 R HN 0.192 nan 8.270 nan 0.000 0.745 503 F N -0.735 119.223 119.950 0.013 0.000 2.637 503 F HA 0.241 4.767 4.527 -0.000 0.000 0.284 503 F C 1.563 177.378 175.800 0.025 0.000 1.105 503 F CA 0.246 58.271 58.000 0.041 0.000 1.356 503 F CB 0.440 39.475 39.000 0.058 0.000 1.096 503 F HN -0.108 nan 8.300 nan 0.000 0.616 504 R N 0.692 121.145 120.500 -0.079 0.000 2.115 504 R HA -0.056 4.283 4.340 -0.000 0.000 0.226 504 R C 2.273 178.485 176.300 -0.145 0.000 1.100 504 R CA 1.592 57.595 56.100 -0.161 0.000 0.980 504 R CB -0.225 30.056 30.300 -0.032 0.000 0.875 504 R HN 0.400 nan 8.270 nan 0.000 0.445 505 R N 1.516 121.964 120.500 -0.086 0.000 2.052 505 R HA -0.021 4.319 4.340 -0.000 0.000 0.226 505 R C 0.174 176.430 176.300 -0.072 0.000 1.145 505 R CA 1.040 57.102 56.100 -0.064 0.000 0.952 505 R CB -0.217 30.062 30.300 -0.034 0.000 0.847 505 R HN 0.188 nan 8.270 nan 0.000 0.431 506 E N 0.200 120.360 120.200 -0.066 0.000 2.246 506 E HA 0.433 4.782 4.350 -0.000 0.000 0.266 506 E C -0.840 175.731 176.600 -0.048 0.000 0.880 506 E CA -0.937 55.433 56.400 -0.049 0.000 0.762 506 E CB 1.982 31.671 29.700 -0.019 0.000 1.180 506 E HN 0.447 nan 8.360 nan 0.000 0.416 507 G N 3.591 112.354 108.800 -0.062 0.000 2.689 507 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.273 507 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.273 507 G C -0.219 174.611 174.900 -0.116 0.000 1.062 507 G CA -0.052 45.023 45.100 -0.042 0.000 1.279 507 G HN 0.596 nan 8.290 nan 0.000 0.547 508 N N 0.578 119.169 118.700 -0.181 0.000 2.324 508 N HA -0.003 4.737 4.740 -0.000 0.000 0.192 508 N C 1.777 177.211 175.510 -0.125 0.000 1.046 508 N CA 0.949 53.796 53.050 -0.339 0.000 0.898 508 N CB -0.170 38.124 38.487 -0.321 0.000 1.079 508 N HN 0.663 nan 8.380 nan 0.000 0.456 509 E N 1.099 121.267 120.200 -0.055 0.000 2.347 509 E HA -0.111 4.239 4.350 -0.000 0.000 0.196 509 E C 1.497 178.119 176.600 0.036 0.000 1.008 509 E CA 0.784 57.190 56.400 0.010 0.000 0.852 509 E CB 0.214 29.913 29.700 -0.002 0.000 0.783 509 E HN 0.416 nan 8.360 nan 0.000 0.505 510 K N -0.567 119.850 120.400 0.028 0.000 2.244 510 K HA 0.087 4.407 4.320 -0.000 0.000 0.200 510 K C 1.193 177.833 176.600 0.066 0.000 1.052 510 K CA 0.283 56.593 56.287 0.037 0.000 0.980 510 K CB 0.238 32.749 32.500 0.020 0.000 0.838 510 K HN -0.144 nan 8.250 nan 0.000 0.481 511 E N 0.800 121.062 120.200 0.103 0.000 2.321 511 E HA 0.077 4.427 4.350 -0.000 0.000 0.189 511 E C 0.989 177.714 176.600 0.209 0.000 1.125 511 E CA 0.201 56.690 56.400 0.149 0.000 1.005 511 E CB 0.254 30.062 29.700 0.180 0.000 1.140 511 E HN 0.404 nan 8.360 nan 0.000 0.457 512 M N -0.378 119.330 119.600 0.181 0.000 2.447 512 M HA 0.004 4.484 4.480 -0.000 0.000 0.266 512 M C 1.169 177.488 176.300 0.032 0.000 1.120 512 M CA 0.883 56.252 55.300 0.116 0.000 1.166 512 M CB -0.159 32.519 32.600 0.130 0.000 1.349 512 M HN -0.027 nan 8.290 nan 0.000 0.463 513 Q N -0.005 119.814 119.800 0.032 0.000 2.253 513 Q HA 0.064 4.404 4.340 -0.000 0.000 0.210 513 Q C 1.241 177.235 176.000 -0.011 0.000 0.907 513 Q CA 0.429 56.235 55.803 0.005 0.000 0.948 513 Q CB 0.023 28.767 28.738 0.009 0.000 1.033 513 Q HN 0.276 nan 8.270 nan 0.000 0.471 514 R N -0.082 120.406 120.500 -0.019 0.000 2.513 514 R HA 0.293 4.633 4.340 -0.000 0.000 0.245 514 R C 1.071 177.313 176.300 -0.097 0.000 0.908 514 R CA 0.460 56.533 56.100 -0.045 0.000 1.023 514 R CB 0.498 30.782 30.300 -0.027 0.000 1.338 514 R HN 0.168 nan 8.270 nan 0.000 0.575 515 I N -0.373 120.132 120.570 -0.108 0.000 4.139 515 I HA 0.142 4.312 4.170 -0.000 0.000 0.320 515 I C 0.496 176.540 176.117 -0.122 0.000 1.290 515 I CA -0.024 61.176 61.300 -0.165 0.000 1.253 515 I CB 0.485 38.347 38.000 -0.229 0.000 1.122 515 I HN -0.073 nan 8.210 nan 0.000 0.421 516 L N 1.345 122.516 121.223 -0.086 0.000 2.741 516 L HA 0.267 4.607 4.340 -0.000 0.000 0.237 516 L C 1.420 178.255 176.870 -0.058 0.000 1.178 516 L CA 0.941 55.738 54.840 -0.071 0.000 0.973 516 L CB 0.097 42.121 42.059 -0.059 0.000 1.255 516 L HN 0.327 nan 8.230 nan 0.000 0.498 517 L N -1.409 119.778 121.223 -0.061 0.000 2.467 517 L HA 0.155 4.495 4.340 -0.000 0.000 0.213 517 L C 1.940 178.768 176.870 -0.068 0.000 1.053 517 L CA 0.531 55.337 54.840 -0.056 0.000 0.847 517 L CB 0.252 42.283 42.059 -0.047 0.000 1.075 517 L HN 0.109 nan 8.230 nan 0.000 0.479 518 N N -0.375 118.276 118.700 -0.083 0.000 2.182 518 N HA -0.147 4.593 4.740 -0.000 0.000 0.186 518 N C 1.909 177.362 175.510 -0.095 0.000 1.036 518 N CA 1.676 54.670 53.050 -0.093 0.000 0.850 518 N CB 0.001 38.422 38.487 -0.111 0.000 1.010 518 N HN 0.270 nan 8.380 nan 0.000 0.432 519 S N 0.296 115.935 115.700 -0.102 0.000 2.447 519 S HA -0.035 4.435 4.470 -0.000 0.000 0.233 519 S C 1.592 176.144 174.600 -0.080 0.000 1.006 519 S CA 0.796 58.941 58.200 -0.093 0.000 0.957 519 S CB -0.107 63.032 63.200 -0.100 0.000 0.773 519 S HN 0.283 nan 8.310 nan 0.000 0.507 520 E N 1.074 121.228 120.200 -0.077 0.000 2.021 520 E HA -0.001 4.349 4.350 -0.000 0.000 0.189 520 E C 1.944 178.503 176.600 -0.069 0.000 0.980 520 E CA 0.683 57.042 56.400 -0.067 0.000 0.803 520 E CB -0.100 29.564 29.700 -0.059 0.000 0.766 520 E HN 0.435 nan 8.360 nan 0.000 0.449 521 R N 0.503 120.960 120.500 -0.072 0.000 2.323 521 R HA 0.052 4.392 4.340 -0.000 0.000 0.198 521 R C 2.124 178.365 176.300 -0.099 0.000 0.988 521 R CA -0.166 55.888 56.100 -0.077 0.000 1.041 521 R CB 0.092 30.350 30.300 -0.071 0.000 0.926 521 R HN 0.197 nan 8.270 nan 0.000 0.476 522 L N 1.209 122.371 121.223 -0.102 0.000 2.007 522 L HA -0.127 4.213 4.340 -0.000 0.000 0.205 522 L C 1.394 178.201 176.870 -0.106 0.000 1.073 522 L CA 1.985 56.754 54.840 -0.119 0.000 0.744 522 L CB -0.347 41.653 42.059 -0.097 0.000 0.898 522 L HN 0.099 nan 8.230 nan 0.000 0.435 523 K N -0.570 119.780 120.400 -0.083 0.000 2.432 523 K HA -0.053 4.267 4.320 -0.000 0.000 0.196 523 K C 2.041 178.588 176.600 -0.089 0.000 1.038 523 K CA 1.016 57.254 56.287 -0.081 0.000 0.986 523 K CB 0.206 32.663 32.500 -0.071 0.000 0.782 523 K HN 0.437 nan 8.250 nan 0.000 0.485 524 S N 1.536 117.189 115.700 -0.080 0.000 2.406 524 S HA -0.131 4.339 4.470 -0.000 0.000 0.224 524 S C 2.057 176.620 174.600 -0.061 0.000 1.030 524 S CA 0.368 58.527 58.200 -0.068 0.000 0.958 524 S CB -0.119 63.046 63.200 -0.058 0.000 0.811 524 S HN 0.370 nan 8.310 nan 0.000 0.489 525 R N 1.004 121.459 120.500 -0.075 0.000 2.189 525 R HA 0.224 4.563 4.340 -0.000 0.000 0.218 525 R C 2.009 178.318 176.300 0.016 0.000 1.074 525 R CA 1.205 57.270 56.100 -0.057 0.000 0.991 525 R CB -0.840 29.376 30.300 -0.140 0.000 0.883 525 R HN 0.439 nan 8.270 nan 0.000 0.457 526 I N 1.500 122.064 120.570 -0.011 0.000 2.423 526 I HA -0.218 3.952 4.170 -0.000 0.000 0.254 526 I C 2.491 178.523 176.117 -0.141 0.000 1.151 526 I CA 1.218 62.506 61.300 -0.020 0.000 1.421 526 I CB -0.298 37.624 38.000 -0.129 0.000 1.079 526 I HN 0.408 nan 8.210 nan 0.000 0.431 527 A N 0.217 122.979 122.820 -0.097 0.000 1.898 527 A HA -0.152 4.167 4.320 -0.000 0.000 0.214 527 A C 2.227 179.810 177.584 -0.001 0.000 1.183 527 A CA 1.097 53.091 52.037 -0.072 0.000 0.622 527 A CB -0.375 18.590 19.000 -0.059 0.000 0.824 527 A HN 0.345 nan 8.150 nan 0.000 0.444 528 E N -0.864 119.345 120.200 0.015 0.000 2.106 528 E HA -0.156 4.193 4.350 -0.000 0.000 0.192 528 E C 1.751 178.377 176.600 0.043 0.000 0.984 528 E CA 1.174 57.592 56.400 0.030 0.000 0.806 528 E CB -0.122 29.602 29.700 0.040 0.000 0.750 528 E HN 0.582 nan 8.360 nan 0.000 0.458 529 I N 0.239 120.866 120.570 0.095 0.000 2.333 529 I HA -0.191 3.979 4.170 -0.000 0.000 0.246 529 I C 1.857 177.960 176.117 -0.023 0.000 1.106 529 I CA 1.447 62.799 61.300 0.087 0.000 1.411 529 I CB -0.163 37.985 38.000 0.246 0.000 1.082 529 I HN 0.155 nan 8.210 nan 0.000 0.420 530 H N -0.165 118.844 119.070 -0.102 0.000 2.353 530 H HA -0.183 4.373 4.556 -0.000 0.000 0.298 530 H C 1.915 177.135 175.328 -0.180 0.000 1.103 530 H CA 1.404 57.369 56.048 -0.138 0.000 1.293 530 H CB 0.094 29.816 29.762 -0.067 0.000 1.372 530 H HN 0.348 nan 8.280 nan 0.000 0.501 531 E N 0.670 120.866 120.200 -0.007 0.000 2.153 531 E HA -0.135 4.215 4.350 -0.000 0.000 0.194 531 E C 2.339 178.855 176.600 -0.140 0.000 0.988 531 E CA 0.718 57.084 56.400 -0.056 0.000 0.811 531 E CB -0.032 29.653 29.700 -0.025 0.000 0.746 531 E HN 0.241 nan 8.360 nan 0.000 0.466 532 S N -0.209 115.351 115.700 -0.234 0.000 2.414 532 S HA -0.044 4.426 4.470 -0.000 0.000 0.227 532 S C 1.990 176.170 174.600 -0.700 0.000 1.022 532 S CA 0.611 58.612 58.200 -0.331 0.000 0.958 532 S CB 0.015 63.062 63.200 -0.255 0.000 0.797 532 S HN 0.189 nan 8.310 nan 0.000 0.493 533 R N 0.381 120.317 120.500 -0.941 0.000 2.093 533 R HA -0.045 4.295 4.340 -0.000 0.000 0.224 533 R C 2.305 178.406 176.300 -0.330 0.000 1.101 533 R CA 1.793 57.376 56.100 -0.861 0.000 0.979 533 R CB -0.612 29.258 30.300 -0.716 0.000 0.877 533 R HN 0.625 nan 8.270 nan 0.000 0.441 534 T N -1.642 112.766 114.554 -0.243 0.000 2.985 534 T HA -0.026 4.323 4.350 -0.000 0.000 0.266 534 T C 1.813 176.460 174.700 -0.088 0.000 1.076 534 T CA 0.777 62.797 62.100 -0.132 0.000 1.135 534 T CB -0.026 68.784 68.868 -0.095 0.000 0.890 534 T HN 0.149 nan 8.240 nan 0.000 0.480 535 K N 0.064 120.408 120.400 -0.093 0.000 2.155 535 K HA 0.061 4.380 4.320 -0.000 0.000 0.203 535 K C 2.093 178.683 176.600 -0.018 0.000 1.052 535 K CA 0.744 57.004 56.287 -0.045 0.000 0.948 535 K CB -0.203 32.276 32.500 -0.035 0.000 0.728 535 K HN 0.314 nan 8.250 nan 0.000 0.448 536 L N 1.705 122.920 121.223 -0.014 0.000 2.131 536 L HA -0.046 4.294 4.340 -0.000 0.000 0.206 536 L C 1.677 178.559 176.870 0.020 0.000 1.087 536 L CA 1.624 56.493 54.840 0.049 0.000 0.767 536 L CB -0.202 41.967 42.059 0.183 0.000 0.917 536 L HN 0.123 nan 8.230 nan 0.000 0.441 537 E N -0.772 119.421 120.200 -0.012 0.000 2.085 537 E HA -0.303 4.047 4.350 -0.000 0.000 0.194 537 E C 2.143 178.732 176.600 -0.018 0.000 0.994 537 E CA 1.641 58.029 56.400 -0.019 0.000 0.801 537 E CB -0.113 29.562 29.700 -0.041 0.000 0.743 537 E HN 0.623 nan 8.360 nan 0.000 0.453 538 Q N 0.359 120.147 119.800 -0.020 0.000 2.084 538 Q HA -0.198 4.142 4.340 -0.000 0.000 0.202 538 Q C 1.991 177.984 176.000 -0.012 0.000 0.978 538 Q CA 1.407 57.200 55.803 -0.016 0.000 0.844 538 Q CB 0.023 28.751 28.738 -0.017 0.000 0.898 538 Q HN 0.313 nan 8.270 nan 0.000 0.426 539 E N 0.265 120.461 120.200 -0.006 0.000 2.072 539 E HA -0.185 4.165 4.350 -0.000 0.000 0.191 539 E C 1.940 178.534 176.600 -0.011 0.000 0.985 539 E CA 0.719 57.115 56.400 -0.005 0.000 0.801 539 E CB -0.064 29.638 29.700 0.004 0.000 0.750 539 E HN 0.171 nan 8.360 nan 0.000 0.452 540 L N 1.235 122.452 121.223 -0.009 0.000 1.970 540 L HA -0.213 4.126 4.340 -0.000 0.000 0.212 540 L C 2.314 179.171 176.870 -0.021 0.000 1.071 540 L CA 1.830 56.660 54.840 -0.016 0.000 0.751 540 L CB -0.170 41.883 42.059 -0.010 0.000 0.889 540 L HN -0.115 nan 8.230 nan 0.000 0.432 541 R N -0.683 119.807 120.500 -0.017 0.000 2.091 541 R HA -0.145 4.195 4.340 -0.000 0.000 0.238 541 R C 2.279 178.569 176.300 -0.017 0.000 1.136 541 R CA 1.520 57.609 56.100 -0.017 0.000 0.959 541 R CB -0.673 29.617 30.300 -0.015 0.000 0.856 541 R HN 0.607 nan 8.270 nan 0.000 0.437 542 A N 0.347 123.157 122.820 -0.016 0.000 1.877 542 A HA -0.268 4.051 4.320 -0.000 0.000 0.216 542 A C 2.074 179.646 177.584 -0.021 0.000 1.186 542 A CA 1.630 53.658 52.037 -0.016 0.000 0.620 542 A CB -0.589 18.403 19.000 -0.014 0.000 0.822 542 A HN 0.445 nan 8.150 nan 0.000 0.443 543 Q N -0.616 119.167 119.800 -0.028 0.000 2.079 543 Q HA -0.087 4.253 4.340 -0.000 0.000 0.200 543 Q C 2.148 178.118 176.000 -0.050 0.000 0.974 543 Q CA 1.559 57.337 55.803 -0.041 0.000 0.840 543 Q CB -0.370 28.338 28.738 -0.049 0.000 0.898 543 Q HN 0.592 nan 8.270 nan 0.000 0.430 544 A N 0.025 122.819 122.820 -0.044 0.000 1.908 544 A HA -0.205 4.115 4.320 -0.000 0.000 0.218 544 A C 2.210 179.781 177.584 -0.022 0.000 1.181 544 A CA 1.864 53.875 52.037 -0.043 0.000 0.627 544 A CB -0.989 17.993 19.000 -0.031 0.000 0.818 544 A HN 0.445 nan 8.150 nan 0.000 0.445 545 S N -0.653 115.039 115.700 -0.014 0.000 2.402 545 S HA -0.145 4.325 4.470 -0.000 0.000 0.229 545 S C 1.573 176.174 174.600 0.000 0.000 1.021 545 S CA 1.464 59.662 58.200 -0.003 0.000 0.974 545 S CB -0.464 62.734 63.200 -0.004 0.000 0.800 545 S HN 0.565 nan 8.310 nan 0.000 0.484 546 D N 1.153 121.547 120.400 -0.010 0.000 2.178 546 D HA -0.007 4.632 4.640 -0.000 0.000 0.202 546 D C 1.841 178.145 176.300 0.006 0.000 0.974 546 D CA 0.646 54.642 54.000 -0.007 0.000 0.841 546 D CB -0.522 40.267 40.800 -0.018 0.000 0.953 546 D HN 0.296 nan 8.370 nan 0.000 0.478 547 N N 0.550 119.244 118.700 -0.010 0.000 2.188 547 N HA -0.035 4.705 4.740 -0.000 0.000 0.184 547 N C 1.598 177.210 175.510 0.170 0.000 1.018 547 N CA 0.579 53.640 53.050 0.018 0.000 0.858 547 N CB 0.090 38.471 38.487 -0.176 0.000 0.989 547 N HN 0.110 nan 8.380 nan 0.000 0.426 548 R N 0.237 120.800 120.500 0.104 0.000 2.148 548 R HA -0.080 4.259 4.340 -0.000 0.000 0.227 548 R C 1.767 178.106 176.300 0.065 0.000 1.103 548 R CA 0.899 57.059 56.100 0.100 0.000 0.983 548 R CB -0.106 30.228 30.300 0.057 0.000 0.874 548 R HN 0.422 nan 8.270 nan 0.000 0.451 549 E N 0.955 121.183 120.200 0.048 0.000 2.150 549 E HA -0.120 4.229 4.350 -0.000 0.000 0.193 549 E C 1.784 178.401 176.600 0.027 0.000 0.985 549 E CA 0.755 57.171 56.400 0.028 0.000 0.814 549 E CB 0.094 29.804 29.700 0.016 0.000 0.752 549 E HN 0.276 nan 8.360 nan 0.000 0.466 550 I N 0.665 121.269 120.570 0.056 0.000 2.193 550 I HA -0.203 3.967 4.170 -0.000 0.000 0.240 550 I C 2.202 178.308 176.117 -0.018 0.000 1.084 550 I CA 1.089 62.414 61.300 0.042 0.000 1.365 550 I CB -0.341 37.725 38.000 0.110 0.000 1.064 550 I HN 0.132 nan 8.210 nan 0.000 0.410 551 D N 1.421 121.809 120.400 -0.020 0.000 2.157 551 D HA -0.257 4.383 4.640 -0.000 0.000 0.191 551 D C 2.133 178.391 176.300 -0.070 0.000 1.004 551 D CA 1.714 55.625 54.000 -0.148 0.000 0.854 551 D CB -0.003 40.739 40.800 -0.097 0.000 0.936 551 D HN 0.158 nan 8.370 nan 0.000 0.446 552 K N -0.605 119.783 120.400 -0.021 0.000 2.097 552 K HA -0.100 4.220 4.320 -0.000 0.000 0.205 552 K C 2.344 178.940 176.600 -0.006 0.000 1.050 552 K CA 0.772 57.055 56.287 -0.007 0.000 0.938 552 K CB 0.002 32.505 32.500 0.004 0.000 0.718 552 K HN 0.012 nan 8.250 nan 0.000 0.442 553 R N 0.699 121.190 120.500 -0.015 0.000 2.062 553 R HA 0.001 4.340 4.340 -0.000 0.000 0.229 553 R C 2.267 178.560 176.300 -0.010 0.000 1.128 553 R CA 1.294 57.388 56.100 -0.011 0.000 0.960 553 R CB -0.049 30.240 30.300 -0.018 0.000 0.855 553 R HN 0.091 nan 8.270 nan 0.000 0.432 554 M N 0.477 120.041 119.600 -0.061 0.000 2.073 554 M HA -0.256 4.224 4.480 -0.000 0.000 0.258 554 M C 1.844 178.213 176.300 0.114 0.000 1.070 554 M CA 1.715 56.973 55.300 -0.071 0.000 1.103 554 M CB -0.478 31.979 32.600 -0.237 0.000 1.321 554 M HN 0.212 nan 8.290 nan 0.000 0.405 555 N N 0.140 118.873 118.700 0.055 0.000 2.272 555 N HA -0.116 4.623 4.740 -0.000 0.000 0.185 555 N C 1.681 177.227 175.510 0.060 0.000 1.014 555 N CA 1.831 54.921 53.050 0.066 0.000 0.870 555 N CB -0.249 38.253 38.487 0.025 0.000 0.975 555 N HN 0.419 nan 8.380 nan 0.000 0.433 556 S N -0.277 115.453 115.700 0.049 0.000 2.593 556 S HA 0.145 4.614 4.470 -0.000 0.000 0.217 556 S C 1.753 176.387 174.600 0.055 0.000 0.966 556 S CA -0.081 58.143 58.200 0.041 0.000 0.914 556 S CB -0.073 63.143 63.200 0.026 0.000 0.776 556 S HN 0.200 nan 8.310 nan 0.000 0.523 557 L N 0.056 121.336 121.223 0.095 0.000 2.416 557 L HA 0.265 4.605 4.340 -0.000 0.000 0.216 557 L C 2.443 179.359 176.870 0.076 0.000 1.098 557 L CA 0.209 55.112 54.840 0.107 0.000 0.840 557 L CB -0.308 41.863 42.059 0.187 0.000 0.981 557 L HN 0.190 nan 8.230 nan 0.000 0.462 558 K N 0.754 121.201 120.400 0.079 0.000 2.077 558 K HA -0.217 4.103 4.320 -0.000 0.000 0.213 558 K C -0.472 176.129 176.600 0.002 0.000 1.051 558 K CA 1.998 58.292 56.287 0.012 0.000 0.929 558 K CB -1.088 31.428 32.500 0.027 0.000 0.715 558 K HN 0.255 nan 8.250 nan 0.000 0.451 559 P HA -0.120 nan 4.420 nan 0.000 0.216 559 P C 0.491 177.795 177.300 0.007 0.000 1.153 559 P CA 1.198 64.302 63.100 0.007 0.000 0.844 559 P CB 0.106 31.811 31.700 0.009 0.000 0.787 560 D N -1.184 119.224 120.400 0.015 0.000 2.224 560 D HA -0.079 4.561 4.640 -0.000 0.000 0.205 560 D C 1.809 178.129 176.300 0.034 0.000 0.965 560 D CA 0.702 54.712 54.000 0.018 0.000 0.852 560 D CB -0.402 40.411 40.800 0.022 0.000 0.947 560 D HN 0.023 nan 8.370 nan 0.000 0.494 561 L N 0.610 121.851 121.223 0.030 0.000 2.023 561 L HA -0.042 4.298 4.340 -0.000 0.000 0.205 561 L C 2.300 179.232 176.870 0.104 0.000 1.073 561 L CA 1.317 56.195 54.840 0.063 0.000 0.745 561 L CB -0.660 41.371 42.059 -0.046 0.000 0.900 561 L HN -0.020 nan 8.230 nan 0.000 0.435 562 M N -0.945 118.671 119.600 0.027 0.000 2.110 562 M HA -0.358 4.122 4.480 -0.000 0.000 0.257 562 M C 2.382 178.671 176.300 -0.018 0.000 1.071 562 M CA 2.452 57.751 55.300 -0.001 0.000 1.096 562 M CB -0.350 32.242 32.600 -0.014 0.000 1.300 562 M HN 0.457 nan 8.290 nan 0.000 0.411 563 Q N -0.029 119.760 119.800 -0.018 0.000 2.181 563 Q HA -0.195 4.144 4.340 -0.000 0.000 0.205 563 Q C 1.834 177.787 176.000 -0.078 0.000 0.980 563 Q CA 1.582 57.357 55.803 -0.046 0.000 0.862 563 Q CB -0.088 28.626 28.738 -0.040 0.000 0.905 563 Q HN 0.611 nan 8.270 nan 0.000 0.429 564 L N -0.554 120.651 121.223 -0.029 0.000 2.209 564 L HA -0.005 4.334 4.340 -0.000 0.000 0.207 564 L C 2.662 179.463 176.870 -0.115 0.000 1.094 564 L CA 0.512 55.331 54.840 -0.035 0.000 0.790 564 L CB -0.193 41.945 42.059 0.131 0.000 0.932 564 L HN 0.147 nan 8.230 nan 0.000 0.447 565 R N 0.410 120.806 120.500 -0.173 0.000 2.066 565 R HA -0.203 4.137 4.340 -0.000 0.000 0.232 565 R C 2.320 178.480 176.300 -0.232 0.000 1.131 565 R CA 1.576 57.411 56.100 -0.442 0.000 0.955 565 R CB -0.029 30.026 30.300 -0.409 0.000 0.851 565 R HN 0.165 nan 8.270 nan 0.000 0.432 566 K N 0.532 120.846 120.400 -0.142 0.000 2.001 566 K HA -0.203 4.116 4.320 -0.000 0.000 0.214 566 K C 2.092 178.641 176.600 -0.085 0.000 1.050 566 K CA 1.962 58.193 56.287 -0.094 0.000 0.934 566 K CB -0.305 32.152 32.500 -0.072 0.000 0.718 566 K HN 0.191 nan 8.250 nan 0.000 0.443 567 I N 1.079 121.567 120.570 -0.137 0.000 2.226 567 I HA -0.275 3.895 4.170 -0.000 0.000 0.245 567 I C 2.657 178.724 176.117 -0.084 0.000 1.100 567 I CA 1.178 62.377 61.300 -0.167 0.000 1.374 567 I CB -0.137 37.588 38.000 -0.459 0.000 1.057 567 I HN 0.226 nan 8.210 nan 0.000 0.413 568 R N 0.429 120.856 120.500 -0.121 0.000 2.096 568 R HA -0.197 4.143 4.340 -0.000 0.000 0.235 568 R C 1.642 177.989 176.300 0.077 0.000 1.127 568 R CA 2.018 58.128 56.100 0.017 0.000 0.968 568 R CB -0.366 29.940 30.300 0.011 0.000 0.861 568 R HN 0.367 nan 8.270 nan 0.000 0.440 569 D N 0.554 120.959 120.400 0.008 0.000 2.149 569 D HA -0.119 4.521 4.640 -0.000 0.000 0.201 569 D C 1.992 178.337 176.300 0.074 0.000 0.972 569 D CA 1.038 55.050 54.000 0.019 0.000 0.835 569 D CB -0.101 40.682 40.800 -0.028 0.000 0.966 569 D HN 0.375 nan 8.370 nan 0.000 0.476 570 Q N -0.780 119.074 119.800 0.090 0.000 2.124 570 Q HA -0.158 4.181 4.340 -0.000 0.000 0.202 570 Q C 1.904 177.972 176.000 0.114 0.000 0.977 570 Q CA 0.998 56.857 55.803 0.093 0.000 0.850 570 Q CB -0.151 28.622 28.738 0.059 0.000 0.901 570 Q HN 0.466 nan 8.270 nan 0.000 0.429 571 Y N 0.500 120.827 120.300 0.045 0.000 2.200 571 Y HA -0.197 4.353 4.550 -0.000 0.000 0.290 571 Y C 2.199 178.182 175.900 0.139 0.000 1.137 571 Y CA 0.873 59.013 58.100 0.067 0.000 1.163 571 Y CB -0.027 38.461 38.460 0.048 0.000 0.988 571 Y HN 0.120 nan 8.280 nan 0.000 0.518 572 L N -0.821 120.547 121.223 0.242 0.000 2.046 572 L HA -0.218 4.122 4.340 -0.000 0.000 0.208 572 L C 2.055 179.028 176.870 0.171 0.000 1.077 572 L CA 1.099 56.052 54.840 0.189 0.000 0.747 572 L CB -0.349 41.779 42.059 0.115 0.000 0.896 572 L HN 0.056 nan 8.230 nan 0.000 0.432 573 V N -1.323 118.675 119.914 0.140 0.000 2.453 573 V HA -0.293 3.827 4.120 -0.000 0.000 0.247 573 V C 1.962 178.122 176.094 0.109 0.000 1.048 573 V CA 2.008 64.366 62.300 0.096 0.000 1.049 573 V CB -0.688 31.174 31.823 0.065 0.000 0.672 573 V HN 0.722 nan 8.190 nan 0.000 0.457 574 W N 0.541 121.815 121.300 -0.043 0.000 2.354 574 W HA -0.186 4.473 4.660 -0.001 0.000 0.315 574 W C 2.170 178.672 176.519 -0.029 0.000 1.206 574 W CA 1.762 59.063 57.345 -0.073 0.000 1.290 574 W CB -0.247 29.106 29.460 -0.177 0.000 1.152 574 W HN 0.132 nan 8.180 nan 0.000 0.489 575 L N -0.006 121.485 121.223 0.447 0.000 1.971 575 L HA -0.351 3.989 4.340 -0.000 0.000 0.215 575 L C 2.517 179.460 176.870 0.122 0.000 1.072 575 L CA 2.250 57.287 54.840 0.328 0.000 0.758 575 L CB -1.630 40.680 42.059 0.418 0.000 0.889 575 L HN -0.037 nan 8.230 nan 0.000 0.433 576 T N -0.952 113.666 114.554 0.106 0.000 2.620 576 T HA -0.281 4.069 4.350 -0.000 0.000 0.267 576 T C 1.834 176.499 174.700 -0.058 0.000 1.044 576 T CA 1.556 63.673 62.100 0.029 0.000 1.161 576 T CB -0.265 68.621 68.868 0.030 0.000 0.862 576 T HN 0.326 nan 8.240 nan 0.000 0.438 577 Q N 0.411 120.137 119.800 -0.124 0.000 2.364 577 Q HA 0.027 4.367 4.340 -0.000 0.000 0.207 577 Q C 1.753 177.581 176.000 -0.287 0.000 0.970 577 Q CA 0.810 56.494 55.803 -0.199 0.000 0.888 577 Q CB -0.048 28.551 28.738 -0.232 0.000 0.951 577 Q HN 0.405 nan 8.270 nan 0.000 0.469 578 K N -0.654 119.527 120.400 -0.364 0.000 2.417 578 K HA 0.184 4.504 4.320 -0.000 0.000 0.196 578 K C 0.873 177.384 176.600 -0.148 0.000 1.023 578 K CA 0.515 56.591 56.287 -0.352 0.000 1.122 578 K CB 0.787 32.954 32.500 -0.555 0.000 0.850 578 K HN 0.295 nan 8.250 nan 0.000 0.521 579 G N 0.707 109.454 108.800 -0.087 0.000 2.179 579 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.220 579 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.220 579 G C 0.222 175.124 174.900 0.004 0.000 0.990 579 G CA -0.064 45.014 45.100 -0.037 0.000 0.646 579 G HN 0.440 nan 8.290 nan 0.000 0.517 580 A N 0.956 123.804 122.820 0.047 0.000 2.451 580 A HA 0.690 5.009 4.320 -0.000 0.000 0.266 580 A C 0.925 178.524 177.584 0.025 0.000 1.119 580 A CA 0.192 52.275 52.037 0.077 0.000 0.786 580 A CB 0.232 19.379 19.000 0.245 0.000 1.061 580 A HN 0.492 nan 8.150 nan 0.000 0.503 581 R N 1.176 121.663 120.500 -0.022 0.000 2.549 581 R HA 0.196 4.536 4.340 -0.000 0.000 0.259 581 R C 1.230 177.505 176.300 -0.043 0.000 1.095 581 R CA -0.493 55.589 56.100 -0.030 0.000 1.148 581 R CB 0.459 30.734 30.300 -0.041 0.000 1.181 581 R HN 0.970 nan 8.270 nan 0.000 0.571 582 Q N 1.202 120.982 119.800 -0.034 0.000 2.096 582 Q HA -0.219 4.121 4.340 -0.000 0.000 0.204 582 Q C 1.829 177.793 176.000 -0.059 0.000 0.982 582 Q CA 1.707 57.492 55.803 -0.030 0.000 0.850 582 Q CB 0.129 28.854 28.738 -0.022 0.000 0.901 582 Q HN 0.372 nan 8.270 nan 0.000 0.422 583 K N 0.058 120.411 120.400 -0.080 0.000 2.032 583 K HA -0.185 4.134 4.320 -0.000 0.000 0.209 583 K C 2.044 178.530 176.600 -0.189 0.000 1.048 583 K CA 1.269 57.491 56.287 -0.108 0.000 0.927 583 K CB 0.067 32.507 32.500 -0.099 0.000 0.712 583 K HN 0.068 nan 8.250 nan 0.000 0.441 584 K N 0.876 121.121 120.400 -0.259 0.000 2.026 584 K HA -0.107 4.213 4.320 -0.000 0.000 0.208 584 K C 2.220 178.478 176.600 -0.571 0.000 1.048 584 K CA 1.153 57.123 56.287 -0.528 0.000 0.929 584 K CB -0.483 31.672 32.500 -0.576 0.000 0.713 584 K HN 0.236 nan 8.250 nan 0.000 0.439 585 I N 1.774 122.213 120.570 -0.219 0.000 2.208 585 I HA -0.309 3.861 4.170 -0.000 0.000 0.245 585 I C 1.684 177.813 176.117 0.021 0.000 1.097 585 I CA 1.076 62.405 61.300 0.049 0.000 1.363 585 I CB -0.288 37.788 38.000 0.126 0.000 1.051 585 I HN 0.154 nan 8.210 nan 0.000 0.413 586 N N 0.703 119.374 118.700 -0.048 0.000 2.289 586 N HA -0.175 4.565 4.740 -0.000 0.000 0.184 586 N C 1.626 177.112 175.510 -0.040 0.000 1.016 586 N CA 1.106 54.137 53.050 -0.032 0.000 0.872 586 N CB -0.193 38.272 38.487 -0.037 0.000 0.973 586 N HN 0.473 nan 8.380 nan 0.000 0.433 587 E N -0.988 119.130 120.200 -0.137 0.000 2.152 587 E HA -0.106 4.244 4.350 -0.000 0.000 0.192 587 E C 1.293 177.880 176.600 -0.022 0.000 0.983 587 E CA 0.488 56.800 56.400 -0.148 0.000 0.818 587 E CB -0.046 29.466 29.700 -0.314 0.000 0.758 587 E HN 0.441 nan 8.360 nan 0.000 0.467 588 W N 0.510 121.818 121.300 0.013 0.000 2.476 588 W HA 0.094 4.754 4.660 -0.000 0.000 0.281 588 W C 1.863 178.390 176.519 0.012 0.000 1.230 588 W CA 0.358 57.714 57.345 0.017 0.000 1.287 588 W CB -0.484 28.989 29.460 0.023 0.000 1.108 588 W HN 0.102 nan 8.180 nan 0.000 0.567 589 L N -0.647 120.692 121.223 0.193 0.000 2.127 589 L HA 0.127 4.466 4.340 -0.000 0.000 0.203 589 L C 2.065 179.043 176.870 0.181 0.000 1.080 589 L CA 1.682 56.531 54.840 0.015 0.000 0.768 589 L CB -0.637 41.306 42.059 -0.193 0.000 0.924 589 L HN 0.180 nan 8.230 nan 0.000 0.444 590 G N -0.431 108.454 108.800 0.142 0.000 2.260 590 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.179 590 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.179 590 G C 0.104 175.064 174.900 0.100 0.000 1.002 590 G CA -0.041 45.145 45.100 0.144 0.000 0.677 590 G HN 0.239 nan 8.290 nan 0.000 0.486 591 I N 0.000 120.614 120.570 0.074 0.000 2.984 591 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 591 I CA 0.000 61.330 61.300 0.050 0.000 1.566 591 I CB 0.000 38.031 38.000 0.052 0.000 1.214 591 I HN 0.000 nan 8.210 nan 0.000 0.494