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 3h6f_1_V DATA FIRST_RESID 302 DATA SEQUENCE TIVALKYPGG VVMAGDRRST QGNMISGRDV RKVYITDDYT ATGIAGTAAV DATA SEQUENCE AVEFARLYAV ELEHYEKLEG VPLTFAGKIN RLAIMVRGNL AXXXXXXXAL DATA SEQUENCE PLLAGYDIHA SDPQSAGRIV SFDAAGGWNI EEEGYQAVGS GSLFAKSSMK DATA SEQUENCE KLYSQVTDGD SGLRVAVEAL YDAADDDSAT GGPDLVRGIF PTAVIIDADG DATA SEQUENCE AVDVPESRIA ELARAIIESR SGADTFGS 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 302 T HA 0.000 nan 4.350 nan 0.000 0.228 302 T C 0.000 174.733 174.700 0.055 0.000 1.109 302 T CA 0.000 62.132 62.100 0.054 0.000 1.349 302 T CB 0.000 68.911 68.868 0.071 0.000 0.612 303 I N 2.969 123.574 120.570 0.058 0.000 2.498 303 I HA 0.693 4.863 4.170 0.000 0.000 0.290 303 I C 0.097 176.260 176.117 0.077 0.000 1.032 303 I CA -1.067 60.272 61.300 0.064 0.000 1.073 303 I CB 1.634 39.671 38.000 0.062 0.000 1.251 303 I HN 0.635 nan 8.210 nan 0.000 0.426 304 V N 2.101 122.067 119.914 0.087 0.000 2.864 304 V HA 1.059 5.179 4.120 0.000 0.000 0.314 304 V C -0.372 175.790 176.094 0.113 0.000 1.073 304 V CA -0.717 61.644 62.300 0.102 0.000 0.956 304 V CB 1.871 33.756 31.823 0.103 0.000 1.023 304 V HN 0.945 nan 8.190 nan 0.000 0.435 305 A N 4.092 126.990 122.820 0.129 0.000 2.488 305 A HA 0.935 5.255 4.320 0.000 0.000 0.298 305 A C -1.142 176.542 177.584 0.168 0.000 1.044 305 A CA -0.550 51.572 52.037 0.141 0.000 0.693 305 A CB 1.618 20.694 19.000 0.127 0.000 1.272 305 A HN 2.188 nan 8.150 nan 0.000 0.402 306 L N -1.056 120.286 121.223 0.198 0.000 2.434 306 L HA 0.763 5.103 4.340 0.000 0.000 0.260 306 L C -0.695 176.338 176.870 0.272 0.000 0.983 306 L CA -0.775 54.215 54.840 0.251 0.000 0.820 306 L CB 1.640 43.890 42.059 0.318 0.000 1.361 306 L HN 0.480 nan 8.230 nan 0.000 0.410 307 K N 1.771 122.334 120.400 0.271 0.000 2.205 307 K HA 0.569 4.889 4.320 0.000 0.000 0.279 307 K C -1.368 175.411 176.600 0.297 0.000 1.027 307 K CA -0.451 55.952 56.287 0.193 0.000 0.932 307 K CB 1.099 33.676 32.500 0.128 0.000 1.032 307 K HN 0.727 nan 8.250 nan 0.000 0.466 308 Y N -0.097 120.294 120.300 0.151 0.000 2.602 308 Y HA 0.523 5.073 4.550 -0.000 0.000 0.342 308 Y C -2.887 173.059 175.900 0.077 0.000 1.029 308 Y CA -3.759 54.397 58.100 0.092 0.000 1.080 308 Y CB 0.406 38.907 38.460 0.069 0.000 1.284 308 Y HN 0.394 nan 8.280 nan 0.000 0.485 309 P HA 0.218 nan 4.420 nan 0.000 0.263 309 P C 0.583 177.966 177.300 0.139 0.000 1.247 309 P CA 2.072 65.251 63.100 0.131 0.000 0.876 309 P CB 0.304 32.083 31.700 0.131 0.000 0.928 310 G N 2.169 110.965 108.800 -0.008 0.000 2.184 310 G HA2 0.050 4.010 3.960 0.000 0.000 0.206 310 G HA3 0.050 4.010 3.960 0.000 0.000 0.206 310 G C 0.317 175.145 174.900 -0.120 0.000 0.995 310 G CA -0.314 44.806 45.100 0.033 0.000 0.651 310 G HN 0.903 nan 8.290 nan 0.000 0.511 311 G N -2.059 106.356 108.800 -0.641 0.000 2.435 311 G HA2 0.656 4.616 3.960 0.000 0.000 0.296 311 G HA3 0.656 4.616 3.960 0.000 0.000 0.296 311 G C -1.564 172.901 174.900 -0.725 0.000 1.240 311 G CA 0.465 45.188 45.100 -0.630 0.000 0.872 311 G HN 1.580 nan 8.290 nan 0.000 0.480 312 V N -1.026 118.702 119.914 -0.311 0.000 3.012 312 V HA 0.801 4.921 4.120 0.000 0.000 0.307 312 V C -1.307 174.941 176.094 0.257 0.000 1.166 312 V CA -0.512 61.799 62.300 0.019 0.000 0.974 312 V CB 1.856 33.717 31.823 0.064 0.000 1.040 312 V HN 1.531 nan 8.190 nan 0.000 0.428 313 V N 7.191 127.284 119.914 0.298 0.000 2.735 313 V HA 0.786 4.906 4.120 0.000 0.000 0.310 313 V C -0.762 175.439 176.094 0.178 0.000 1.061 313 V CA -0.516 61.932 62.300 0.247 0.000 0.913 313 V CB 1.908 33.875 31.823 0.240 0.000 1.005 313 V HN 1.035 nan 8.190 nan 0.000 0.428 314 M N 6.088 125.773 119.600 0.141 0.000 2.327 314 M HA 0.880 5.360 4.480 0.000 0.000 0.298 314 M C -1.100 175.255 176.300 0.092 0.000 1.065 314 M CA -0.357 55.015 55.300 0.120 0.000 0.916 314 M CB 1.870 34.543 32.600 0.122 0.000 1.630 314 M HN 0.940 nan 8.290 nan 0.000 0.442 315 A N 2.919 125.790 122.820 0.086 0.000 2.515 315 A HA 0.965 5.285 4.320 0.000 0.000 0.298 315 A C -0.888 176.734 177.584 0.064 0.000 1.059 315 A CA -0.473 51.605 52.037 0.068 0.000 0.698 315 A CB 1.889 20.933 19.000 0.072 0.000 1.289 315 A HN 0.959 nan 8.150 nan 0.000 0.404 316 G N 0.820 109.649 108.800 0.048 0.000 2.612 316 G HA2 0.575 4.535 3.960 0.000 0.000 0.298 316 G HA3 0.575 4.535 3.960 0.000 0.000 0.298 316 G C -0.896 174.029 174.900 0.041 0.000 1.336 316 G CA -0.285 44.842 45.100 0.045 0.000 0.953 316 G HN 0.900 nan 8.290 nan 0.000 0.482 317 D N -0.244 120.181 120.400 0.041 0.000 2.393 317 D HA 0.153 4.793 4.640 0.000 0.000 0.246 317 D C 0.167 176.479 176.300 0.020 0.000 1.275 317 D CA -0.426 53.594 54.000 0.033 0.000 0.979 317 D CB 1.183 41.999 40.800 0.027 0.000 1.101 317 D HN 0.244 nan 8.370 nan 0.000 0.505 318 R N -0.475 120.030 120.500 0.008 0.000 2.508 318 R HA 0.160 4.500 4.340 0.000 0.000 0.300 318 R C 0.615 176.913 176.300 -0.003 0.000 0.970 318 R CA -0.442 55.658 56.100 0.000 0.000 1.102 318 R CB -0.086 30.206 30.300 -0.013 0.000 1.246 318 R HN 0.469 nan 8.270 nan 0.000 0.539 319 R N 1.627 122.125 120.500 -0.003 0.000 2.459 319 R HA 0.269 4.609 4.340 0.000 0.000 0.281 319 R C -0.476 175.827 176.300 0.004 0.000 1.050 319 R CA 0.048 56.145 56.100 -0.005 0.000 1.055 319 R CB 0.878 31.171 30.300 -0.011 0.000 1.045 319 R HN 0.090 nan 8.270 nan 0.000 0.495 320 S N 0.927 116.629 115.700 0.003 0.000 2.549 320 S HA 0.557 5.027 4.470 0.000 0.000 0.280 320 S C -0.877 173.724 174.600 0.002 0.000 1.109 320 S CA -0.741 57.463 58.200 0.007 0.000 0.905 320 S CB 2.031 65.239 63.200 0.013 0.000 1.081 320 S HN 0.711 nan 8.310 nan 0.000 0.477 321 T N -0.707 113.849 114.554 0.003 0.000 2.906 321 T HA 0.676 5.026 4.350 0.000 0.000 0.295 321 T C -0.985 173.717 174.700 0.002 0.000 1.061 321 T CA -0.651 61.450 62.100 0.001 0.000 1.000 321 T CB 1.811 70.679 68.868 -0.000 0.000 1.103 321 T HN 0.616 nan 8.240 nan 0.000 0.486 322 Q N 0.837 120.637 119.800 0.001 0.000 2.798 322 Q HA 0.543 4.883 4.340 0.000 0.000 0.250 322 Q C 0.755 176.755 176.000 0.001 0.000 1.006 322 Q CA 0.870 56.674 55.803 0.002 0.000 0.759 322 Q CB 0.101 28.840 28.738 0.002 0.000 1.201 322 Q HN 1.402 nan 8.270 nan 0.000 0.486 323 G N 2.661 111.462 108.800 0.001 0.000 2.588 323 G HA2 -0.369 3.591 3.960 0.000 0.000 0.273 323 G HA3 -0.369 3.591 3.960 0.000 0.000 0.273 323 G C 0.594 175.494 174.900 0.000 0.000 1.211 323 G CA 0.238 45.338 45.100 0.001 0.000 0.958 323 G HN 0.523 nan 8.290 nan 0.000 0.543 324 N N 0.832 119.531 118.700 -0.002 0.000 2.356 324 N HA 0.230 4.970 4.740 0.000 0.000 0.178 324 N C 1.101 176.607 175.510 -0.006 0.000 1.075 324 N CA 0.415 53.463 53.050 -0.004 0.000 0.889 324 N CB -0.007 38.477 38.487 -0.004 0.000 0.999 324 N HN 0.559 nan 8.380 nan 0.000 0.464 325 M N 0.943 120.540 119.600 -0.005 0.000 2.200 325 M HA 0.224 4.704 4.480 0.000 0.000 0.355 325 M C -0.011 176.285 176.300 -0.006 0.000 1.283 325 M CA -0.008 55.289 55.300 -0.006 0.000 1.124 325 M CB 1.277 33.874 32.600 -0.004 0.000 1.625 325 M HN -0.171 nan 8.290 nan 0.000 0.463 326 I N 2.523 123.087 120.570 -0.009 0.000 2.379 326 I HA 0.005 4.175 4.170 0.000 0.000 0.290 326 I C 1.066 177.178 176.117 -0.007 0.000 1.063 326 I CA 0.076 61.370 61.300 -0.010 0.000 1.351 326 I CB 0.849 38.840 38.000 -0.016 0.000 1.410 326 I HN 0.844 nan 8.210 nan 0.000 0.505 327 S N 3.480 119.177 115.700 -0.004 0.000 2.511 327 S HA 0.314 4.785 4.470 0.000 0.000 0.214 327 S C 0.643 175.243 174.600 0.001 0.000 0.997 327 S CA -0.071 58.129 58.200 -0.001 0.000 0.908 327 S CB 0.568 63.769 63.200 0.002 0.000 0.803 327 S HN 0.702 nan 8.310 nan 0.000 0.504 328 G N -0.003 108.797 108.800 -0.001 0.000 2.733 328 G HA2 0.617 4.577 3.960 0.000 0.000 0.297 328 G HA3 0.617 4.577 3.960 0.000 0.000 0.297 328 G C -0.365 174.530 174.900 -0.007 0.000 1.422 328 G CA -0.911 44.189 45.100 0.000 0.000 0.942 328 G HN 0.104 nan 8.290 nan 0.000 0.510 329 R N -0.209 120.284 120.500 -0.011 0.000 2.517 329 R HA 0.190 4.530 4.340 0.000 0.000 0.265 329 R C -0.129 176.157 176.300 -0.024 0.000 0.921 329 R CA -0.089 55.996 56.100 -0.024 0.000 1.054 329 R CB 1.213 31.492 30.300 -0.034 0.000 1.340 329 R HN 0.487 nan 8.270 nan 0.000 0.551 330 D N 1.121 121.516 120.400 -0.008 0.000 2.538 330 D HA 0.090 4.730 4.640 0.000 0.000 0.231 330 D C -0.302 176.007 176.300 0.014 0.000 1.229 330 D CA 0.102 54.101 54.000 -0.001 0.000 0.828 330 D CB 1.359 42.162 40.800 0.006 0.000 1.035 330 D HN -0.121 nan 8.370 nan 0.000 0.495 331 V N 1.845 121.770 119.914 0.017 0.000 2.458 331 V HA -0.024 4.096 4.120 0.000 0.000 0.287 331 V C 0.862 176.973 176.094 0.028 0.000 1.009 331 V CA 0.221 62.542 62.300 0.035 0.000 1.091 331 V CB 0.327 32.171 31.823 0.035 0.000 0.960 331 V HN 0.038 nan 8.190 nan 0.000 0.476 332 R N 4.641 125.167 120.500 0.042 0.000 2.221 332 R HA 0.332 4.672 4.340 0.000 0.000 0.327 332 R C 0.640 176.947 176.300 0.012 0.000 1.033 332 R CA -0.375 55.699 56.100 -0.043 0.000 0.887 332 R CB 0.570 30.799 30.300 -0.117 0.000 1.057 332 R HN 0.688 nan 8.270 nan 0.000 0.455 333 K N 2.285 122.665 120.400 -0.033 0.000 2.380 333 K HA 0.169 4.489 4.320 0.000 0.000 0.198 333 K C -0.421 176.215 176.600 0.060 0.000 1.070 333 K CA 0.058 56.390 56.287 0.074 0.000 1.040 333 K CB 1.362 33.898 32.500 0.059 0.000 0.903 333 K HN 0.253 nan 8.250 nan 0.000 0.549 334 V N 1.979 121.813 119.914 -0.133 0.000 2.384 334 V HA 0.352 4.472 4.120 0.000 0.000 0.287 334 V C -1.179 174.739 176.094 -0.293 0.000 1.020 334 V CA -0.767 61.488 62.300 -0.075 0.000 0.850 334 V CB 0.668 32.471 31.823 -0.032 0.000 0.987 334 V HN 0.052 nan 8.190 nan 0.000 0.436 335 Y N 3.440 123.799 120.300 0.099 0.000 2.477 335 Y HA 0.578 5.128 4.550 -0.000 0.000 0.347 335 Y C 0.185 176.151 175.900 0.110 0.000 0.981 335 Y CA -0.844 57.314 58.100 0.097 0.000 1.033 335 Y CB 1.926 40.446 38.460 0.101 0.000 1.245 335 Y HN 0.461 nan 8.280 nan 0.000 0.455 336 I N 2.464 123.175 120.570 0.235 0.000 2.533 336 I HA 0.033 4.203 4.170 0.000 0.000 0.284 336 I C 0.949 177.176 176.117 0.184 0.000 1.109 336 I CA 0.411 61.813 61.300 0.171 0.000 1.412 336 I CB 1.087 39.148 38.000 0.103 0.000 1.396 336 I HN 0.871 nan 8.210 nan 0.000 0.543 337 T N 0.188 114.851 114.554 0.182 0.000 3.023 337 T HA 0.129 4.479 4.350 0.000 0.000 0.249 337 T C 0.152 174.881 174.700 0.048 0.000 1.050 337 T CA -0.022 62.167 62.100 0.149 0.000 1.088 337 T CB 0.085 69.119 68.868 0.278 0.000 0.946 337 T HN 0.737 nan 8.240 nan 0.000 0.480 338 D N -0.376 120.059 120.400 0.059 0.000 2.779 338 D HA 0.145 4.785 4.640 0.000 0.000 0.331 338 D C -0.393 175.909 176.300 0.004 0.000 1.331 338 D CA -0.553 53.462 54.000 0.025 0.000 0.866 338 D CB 0.262 41.071 40.800 0.016 0.000 1.409 338 D HN -0.203 nan 8.370 nan 0.000 0.486 339 D N -1.054 119.318 120.400 -0.045 0.000 2.221 339 D HA -0.130 4.510 4.640 0.000 0.000 0.204 339 D C 0.396 176.388 176.300 -0.514 0.000 0.982 339 D CA 1.486 55.329 54.000 -0.262 0.000 0.857 339 D CB 0.132 40.759 40.800 -0.288 0.000 0.934 339 D HN 0.359 nan 8.370 nan 0.000 0.475 340 Y N -0.514 119.843 120.300 0.095 0.000 2.641 340 Y HA 0.157 4.707 4.550 0.000 0.000 0.248 340 Y C 0.508 176.526 175.900 0.197 0.000 1.170 340 Y CA -0.341 57.841 58.100 0.136 0.000 1.201 340 Y CB 0.738 39.294 38.460 0.160 0.000 1.232 340 Y HN -0.190 nan 8.280 nan 0.000 0.537 341 T N -1.765 112.946 114.554 0.262 0.000 2.883 341 T HA 0.921 5.271 4.350 0.000 0.000 0.301 341 T C -0.788 174.059 174.700 0.244 0.000 1.158 341 T CA -0.881 61.401 62.100 0.304 0.000 1.007 341 T CB 2.283 71.375 68.868 0.372 0.000 1.186 341 T HN 0.062 nan 8.240 nan 0.000 0.499 342 A N 1.435 124.413 122.820 0.264 0.000 2.520 342 A HA 0.890 5.210 4.320 0.000 0.000 0.298 342 A C -0.109 177.628 177.584 0.254 0.000 1.051 342 A CA -0.786 51.393 52.037 0.237 0.000 0.690 342 A CB 1.544 20.651 19.000 0.179 0.000 1.281 342 A HN 1.496 nan 8.150 nan 0.000 0.402 343 T N -0.867 113.846 114.554 0.265 0.000 2.887 343 T HA 0.834 5.184 4.350 0.000 0.000 0.288 343 T C -0.025 174.801 174.700 0.210 0.000 1.021 343 T CA -0.228 62.014 62.100 0.237 0.000 1.000 343 T CB 1.924 70.956 68.868 0.273 0.000 1.034 343 T HN 1.766 nan 8.240 nan 0.000 0.467 344 G N 1.683 110.571 108.800 0.146 0.000 2.687 344 G HA2 0.648 4.608 3.960 0.000 0.000 0.301 344 G HA3 0.648 4.608 3.960 0.000 0.000 0.301 344 G C -1.199 173.731 174.900 0.051 0.000 1.416 344 G CA -0.835 44.333 45.100 0.113 0.000 1.005 344 G HN 0.857 nan 8.290 nan 0.000 0.509 345 I N 1.700 122.294 120.570 0.039 0.000 2.465 345 I HA 0.410 4.580 4.170 0.000 0.000 0.291 345 I C 0.438 176.554 176.117 -0.001 0.000 1.014 345 I CA -1.042 60.236 61.300 -0.038 0.000 1.093 345 I CB 2.352 40.289 38.000 -0.105 0.000 1.267 345 I HN 0.589 nan 8.210 nan 0.000 0.431 346 A N 5.295 128.107 122.820 -0.014 0.000 3.091 346 A HA 0.662 4.982 4.320 0.000 0.000 0.264 346 A C 0.464 178.045 177.584 -0.004 0.000 1.673 346 A CA -0.031 52.009 52.037 0.004 0.000 1.362 346 A CB -0.646 18.360 19.000 0.010 0.000 1.137 346 A HN 0.959 nan 8.150 nan 0.000 0.617 347 G N -0.393 108.409 108.800 0.002 0.000 3.085 347 G HA2 0.589 4.549 3.960 0.000 0.000 0.264 347 G HA3 0.589 4.549 3.960 0.000 0.000 0.264 347 G C 0.124 175.036 174.900 0.021 0.000 1.206 347 G CA 0.274 45.375 45.100 0.002 0.000 0.809 347 G HN 0.688 nan 8.290 nan 0.000 0.592 348 T N -1.769 112.798 114.554 0.022 0.000 2.766 348 T HA 0.463 4.813 4.350 0.000 0.000 0.295 348 T C 1.807 176.540 174.700 0.055 0.000 1.024 348 T CA 0.817 62.937 62.100 0.032 0.000 1.018 348 T CB 1.203 70.086 68.868 0.025 0.000 1.002 348 T HN 1.265 nan 8.240 nan 0.000 0.532 349 A N 0.995 123.853 122.820 0.062 0.000 1.940 349 A HA 0.151 4.471 4.320 0.000 0.000 0.219 349 A C 2.645 180.281 177.584 0.087 0.000 1.176 349 A CA 1.881 53.975 52.037 0.095 0.000 0.631 349 A CB -1.546 17.504 19.000 0.083 0.000 0.814 349 A HN 1.220 nan 8.150 nan 0.000 0.446 350 A N -0.684 122.168 122.820 0.053 0.000 1.873 350 A HA 0.036 4.356 4.320 0.000 0.000 0.215 350 A C 2.214 179.820 177.584 0.038 0.000 1.186 350 A CA 1.673 53.731 52.037 0.034 0.000 0.616 350 A CB -0.912 18.102 19.000 0.024 0.000 0.823 350 A HN 0.384 nan 8.150 nan 0.000 0.442 351 V N -0.081 119.860 119.914 0.045 0.000 2.407 351 V HA -0.233 3.887 4.120 0.000 0.000 0.248 351 V C 3.019 179.163 176.094 0.083 0.000 1.055 351 V CA 1.895 64.226 62.300 0.053 0.000 1.049 351 V CB -1.133 30.701 31.823 0.020 0.000 0.662 351 V HN 0.613 nan 8.190 nan 0.000 0.455 352 A N -0.710 122.164 122.820 0.090 0.000 1.898 352 A HA -0.149 4.171 4.320 0.000 0.000 0.216 352 A C 2.435 180.079 177.584 0.101 0.000 1.181 352 A CA 1.994 54.120 52.037 0.150 0.000 0.620 352 A CB -0.647 18.488 19.000 0.226 0.000 0.819 352 A HN 0.316 nan 8.150 nan 0.000 0.442 353 V N -0.122 119.765 119.914 -0.044 0.000 2.407 353 V HA -0.116 4.004 4.120 0.000 0.000 0.245 353 V C 2.354 178.323 176.094 -0.207 0.000 1.041 353 V CA 2.170 64.235 62.300 -0.392 0.000 1.040 353 V CB -0.477 31.130 31.823 -0.360 0.000 0.671 353 V HN 0.525 nan 8.190 nan 0.000 0.455 354 E N -0.514 119.651 120.200 -0.058 0.000 2.150 354 E HA -0.190 4.160 4.350 0.000 0.000 0.193 354 E C 1.904 178.507 176.600 0.005 0.000 0.985 354 E CA 1.381 57.766 56.400 -0.026 0.000 0.814 354 E CB -0.336 29.367 29.700 0.006 0.000 0.752 354 E HN 0.699 nan 8.360 nan 0.000 0.466 355 F N 1.292 121.203 119.950 -0.065 0.000 2.128 355 F HA -0.070 4.457 4.527 -0.000 0.000 0.295 355 F C 2.283 178.080 175.800 -0.006 0.000 1.100 355 F CA 1.312 59.286 58.000 -0.044 0.000 1.260 355 F CB -0.223 38.746 39.000 -0.053 0.000 1.009 355 F HN -0.015 nan 8.300 nan 0.000 0.476 356 A N 0.340 123.258 122.820 0.163 0.000 1.902 356 A HA -0.221 4.099 4.320 0.000 0.000 0.217 356 A C 2.324 179.920 177.584 0.019 0.000 1.181 356 A CA 1.812 53.929 52.037 0.134 0.000 0.623 356 A CB -0.854 18.199 19.000 0.088 0.000 0.818 356 A HN 0.446 nan 8.150 nan 0.000 0.443 357 R N -0.973 119.479 120.500 -0.080 0.000 2.073 357 R HA -0.123 4.217 4.340 0.000 0.000 0.234 357 R C 2.041 178.290 176.300 -0.084 0.000 1.134 357 R CA 1.711 57.757 56.100 -0.089 0.000 0.952 357 R CB -0.398 29.835 30.300 -0.111 0.000 0.850 357 R HN 0.424 nan 8.270 nan 0.000 0.433 358 L N 0.041 121.191 121.223 -0.121 0.000 2.093 358 L HA -0.153 4.187 4.340 0.000 0.000 0.208 358 L C 1.944 178.741 176.870 -0.121 0.000 1.085 358 L CA 1.656 56.408 54.840 -0.147 0.000 0.755 358 L CB -0.717 41.216 42.059 -0.210 0.000 0.904 358 L HN 0.237 nan 8.230 nan 0.000 0.435 359 Y N -0.026 120.100 120.300 -0.291 0.000 2.263 359 Y HA -0.051 4.499 4.550 -0.000 0.000 0.292 359 Y C 2.364 178.202 175.900 -0.104 0.000 1.130 359 Y CA 1.218 59.180 58.100 -0.230 0.000 1.179 359 Y CB -0.579 37.735 38.460 -0.242 0.000 0.998 359 Y HN 0.216 nan 8.280 nan 0.000 0.532 360 A N -0.739 122.014 122.820 -0.111 0.000 1.902 360 A HA -0.131 4.189 4.320 0.000 0.000 0.217 360 A C 2.356 179.864 177.584 -0.126 0.000 1.181 360 A CA 1.915 53.867 52.037 -0.141 0.000 0.623 360 A CB -1.271 17.707 19.000 -0.037 0.000 0.818 360 A HN 0.302 nan 8.150 nan 0.000 0.443 361 V N -0.137 119.720 119.914 -0.095 0.000 2.343 361 V HA -0.260 3.860 4.120 0.000 0.000 0.247 361 V C 2.519 178.580 176.094 -0.055 0.000 1.051 361 V CA 2.394 64.655 62.300 -0.065 0.000 1.036 361 V CB -0.628 31.149 31.823 -0.077 0.000 0.654 361 V HN 0.788 nan 8.190 nan 0.000 0.451 362 E N 0.035 120.171 120.200 -0.106 0.000 2.072 362 E HA -0.173 4.177 4.350 0.000 0.000 0.191 362 E C 2.161 178.733 176.600 -0.046 0.000 0.985 362 E CA 1.192 57.549 56.400 -0.072 0.000 0.801 362 E CB -0.134 29.512 29.700 -0.089 0.000 0.750 362 E HN 0.558 nan 8.360 nan 0.000 0.452 363 L N 0.307 121.412 121.223 -0.197 0.000 2.093 363 L HA -0.103 4.237 4.340 0.000 0.000 0.208 363 L C 2.582 179.449 176.870 -0.003 0.000 1.085 363 L CA 1.319 56.058 54.840 -0.167 0.000 0.755 363 L CB -0.320 41.540 42.059 -0.331 0.000 0.904 363 L HN 0.247 nan 8.230 nan 0.000 0.435 364 E N -0.938 119.263 120.200 0.001 0.000 2.216 364 E HA -0.214 4.136 4.350 0.000 0.000 0.192 364 E C 2.158 178.808 176.600 0.083 0.000 0.988 364 E CA 0.307 56.730 56.400 0.039 0.000 0.834 364 E CB 0.108 29.818 29.700 0.016 0.000 0.772 364 E HN 0.453 nan 8.360 nan 0.000 0.479 365 H N -0.691 118.381 119.070 0.003 0.000 2.321 365 H HA -0.191 4.365 4.556 0.000 0.000 0.300 365 H C 1.878 177.224 175.328 0.030 0.000 1.087 365 H CA 1.801 57.853 56.048 0.007 0.000 1.319 365 H CB -0.083 29.680 29.762 0.002 0.000 1.379 365 H HN 0.293 nan 8.280 nan 0.000 0.501 366 Y N 1.580 121.874 120.300 -0.009 0.000 2.145 366 Y HA -0.196 4.354 4.550 -0.000 0.000 0.286 366 Y C 2.803 178.659 175.900 -0.073 0.000 1.145 366 Y CA 2.055 60.119 58.100 -0.060 0.000 1.148 366 Y CB -0.245 38.204 38.460 -0.020 0.000 0.981 366 Y HN 0.279 nan 8.280 nan 0.000 0.507 367 E N 0.162 120.436 120.200 0.122 0.000 2.085 367 E HA -0.245 4.105 4.350 0.000 0.000 0.194 367 E C 2.010 178.569 176.600 -0.068 0.000 0.994 367 E CA 1.544 57.976 56.400 0.053 0.000 0.801 367 E CB -0.043 29.710 29.700 0.089 0.000 0.743 367 E HN 0.498 nan 8.360 nan 0.000 0.453 368 K N -0.029 120.318 120.400 -0.089 0.000 2.155 368 K HA -0.064 4.256 4.320 0.000 0.000 0.203 368 K C 2.237 178.732 176.600 -0.175 0.000 1.052 368 K CA 0.716 56.937 56.287 -0.109 0.000 0.948 368 K CB 0.046 32.493 32.500 -0.089 0.000 0.728 368 K HN 0.210 nan 8.250 nan 0.000 0.448 369 L N 0.787 121.845 121.223 -0.276 0.000 2.095 369 L HA -0.110 4.230 4.340 0.000 0.000 0.204 369 L C 1.780 178.469 176.870 -0.301 0.000 1.080 369 L CA 0.999 55.653 54.840 -0.309 0.000 0.759 369 L CB -0.017 41.797 42.059 -0.408 0.000 0.914 369 L HN 0.125 nan 8.230 nan 0.000 0.439 370 E N -0.729 119.224 120.200 -0.412 0.000 2.476 370 E HA 0.121 4.471 4.350 0.000 0.000 0.199 370 E C 1.545 178.025 176.600 -0.199 0.000 1.021 370 E CA 0.777 56.953 56.400 -0.372 0.000 0.907 370 E CB 0.844 30.144 29.700 -0.667 0.000 0.974 370 E HN 0.441 nan 8.360 nan 0.000 0.489 371 G N 1.223 109.936 108.800 -0.145 0.000 2.284 371 G HA2 -0.312 3.648 3.960 0.000 0.000 0.247 371 G HA3 -0.312 3.648 3.960 0.000 0.000 0.247 371 G C 0.562 175.458 174.900 -0.007 0.000 1.012 371 G CA 0.603 45.666 45.100 -0.062 0.000 0.618 371 G HN 0.365 nan 8.290 nan 0.000 0.521 372 V N -2.299 117.628 119.914 0.021 0.000 3.074 372 V HA 0.960 5.080 4.120 0.000 0.000 0.314 372 V C -2.456 173.758 176.094 0.200 0.000 1.117 372 V CA -2.021 60.342 62.300 0.104 0.000 1.014 372 V CB 2.309 34.203 31.823 0.117 0.000 1.057 372 V HN 0.183 nan 8.190 nan 0.000 0.438 373 P HA 0.420 nan 4.420 nan 0.000 0.278 373 P C -0.406 177.009 177.300 0.192 0.000 1.258 373 P CA -0.571 62.662 63.100 0.222 0.000 0.811 373 P CB 1.157 32.954 31.700 0.162 0.000 1.063 374 L N 0.747 121.965 121.223 -0.009 0.000 2.473 374 L HA 0.116 4.456 4.340 0.000 0.000 0.268 374 L C 1.683 178.526 176.870 -0.046 0.000 1.215 374 L CA 0.125 54.822 54.840 -0.238 0.000 0.823 374 L CB -0.069 41.711 42.059 -0.467 0.000 1.099 374 L HN 0.518 nan 8.230 nan 0.000 0.483 375 T N -1.655 112.875 114.554 -0.039 0.000 2.726 375 T HA 0.015 4.365 4.350 0.000 0.000 0.294 375 T C 0.909 175.621 174.700 0.021 0.000 1.013 375 T CA -0.215 61.923 62.100 0.064 0.000 0.996 375 T CB 0.364 69.258 68.868 0.042 0.000 1.016 375 T HN 0.413 nan 8.240 nan 0.000 0.529 376 F N 1.295 121.242 119.950 -0.005 0.000 2.134 376 F HA 0.053 4.580 4.527 0.000 0.000 0.299 376 F C 2.657 178.414 175.800 -0.072 0.000 1.097 376 F CA 1.579 59.563 58.000 -0.026 0.000 1.264 376 F CB -1.037 37.945 39.000 -0.029 0.000 1.001 376 F HN 0.751 nan 8.300 nan 0.000 0.479 377 A N -0.095 122.657 122.820 -0.113 0.000 1.933 377 A HA -0.066 4.254 4.320 0.000 0.000 0.218 377 A C 2.487 179.894 177.584 -0.295 0.000 1.175 377 A CA 1.653 53.563 52.037 -0.212 0.000 0.628 377 A CB -1.715 17.231 19.000 -0.090 0.000 0.814 377 A HN 0.473 nan 8.150 nan 0.000 0.444 378 G N -0.498 108.160 108.800 -0.237 0.000 2.421 378 G HA2 -0.164 3.796 3.960 0.000 0.000 0.217 378 G HA3 -0.164 3.796 3.960 0.000 0.000 0.217 378 G C 1.649 176.381 174.900 -0.280 0.000 1.143 378 G CA 0.936 45.886 45.100 -0.251 0.000 0.784 378 G HN 0.573 nan 8.290 nan 0.000 0.541 379 K N -0.129 120.076 120.400 -0.325 0.000 2.097 379 K HA 0.086 4.406 4.320 0.000 0.000 0.205 379 K C 2.350 178.830 176.600 -0.201 0.000 1.050 379 K CA 0.757 56.895 56.287 -0.248 0.000 0.938 379 K CB -0.166 32.148 32.500 -0.311 0.000 0.718 379 K HN 0.323 nan 8.250 nan 0.000 0.442 380 I N 1.219 121.521 120.570 -0.447 0.000 2.286 380 I HA -0.243 3.927 4.170 0.000 0.000 0.245 380 I C 2.197 178.100 176.117 -0.357 0.000 1.104 380 I CA 0.848 61.890 61.300 -0.430 0.000 1.397 380 I CB -0.297 37.283 38.000 -0.699 0.000 1.072 380 I HN 0.167 nan 8.210 nan 0.000 0.417 381 N N 1.110 119.588 118.700 -0.370 0.000 2.120 381 N HA -0.173 4.567 4.740 0.000 0.000 0.188 381 N C 1.980 177.425 175.510 -0.107 0.000 1.024 381 N CA 1.407 54.305 53.050 -0.253 0.000 0.852 381 N CB 0.018 38.380 38.487 -0.208 0.000 1.003 381 N HN 0.072 nan 8.380 nan 0.000 0.424 382 R N -0.112 120.343 120.500 -0.075 0.000 2.092 382 R HA -0.049 4.291 4.340 0.000 0.000 0.231 382 R C 1.913 178.247 176.300 0.057 0.000 1.119 382 R CA 0.493 56.598 56.100 0.008 0.000 0.970 382 R CB -0.930 29.385 30.300 0.025 0.000 0.864 382 R HN 0.314 nan 8.270 nan 0.000 0.440 383 L N 0.790 122.043 121.223 0.050 0.000 2.056 383 L HA -0.004 4.336 4.340 0.000 0.000 0.207 383 L C 2.217 179.059 176.870 -0.048 0.000 1.078 383 L CA 1.807 56.578 54.840 -0.114 0.000 0.749 383 L CB -0.688 41.228 42.059 -0.238 0.000 0.901 383 L HN 0.101 nan 8.230 nan 0.000 0.433 384 A N -0.386 122.498 122.820 0.106 0.000 1.933 384 A HA -0.177 4.143 4.320 0.000 0.000 0.218 384 A C 2.260 179.912 177.584 0.113 0.000 1.175 384 A CA 2.049 54.234 52.037 0.246 0.000 0.628 384 A CB -0.852 18.324 19.000 0.294 0.000 0.814 384 A HN 0.500 nan 8.150 nan 0.000 0.444 385 I N -1.262 119.341 120.570 0.055 0.000 2.394 385 I HA -0.230 3.940 4.170 0.000 0.000 0.251 385 I C 2.670 178.794 176.117 0.012 0.000 1.136 385 I CA 1.356 62.678 61.300 0.037 0.000 1.425 385 I CB -0.171 37.842 38.000 0.022 0.000 1.079 385 I HN 0.395 nan 8.210 nan 0.000 0.425 386 M N -0.030 119.559 119.600 -0.018 0.000 2.200 386 M HA -0.150 4.330 4.480 0.000 0.000 0.265 386 M C 2.213 178.520 176.300 0.012 0.000 1.066 386 M CA 1.464 56.734 55.300 -0.049 0.000 1.127 386 M CB 0.146 32.652 32.600 -0.157 0.000 1.379 386 M HN 0.038 nan 8.290 nan 0.000 0.420 387 V N 0.260 120.164 119.914 -0.017 0.000 2.453 387 V HA -0.220 3.900 4.120 0.000 0.000 0.247 387 V C 2.154 178.239 176.094 -0.014 0.000 1.048 387 V CA 1.661 63.921 62.300 -0.067 0.000 1.049 387 V CB -0.730 30.840 31.823 -0.423 0.000 0.672 387 V HN 0.463 nan 8.190 nan 0.000 0.457 388 R N 0.222 120.736 120.500 0.023 0.000 2.148 388 R HA -0.024 4.316 4.340 0.000 0.000 0.223 388 R C 2.424 178.743 176.300 0.031 0.000 1.088 388 R CA 1.137 57.264 56.100 0.045 0.000 0.985 388 R CB -0.623 29.722 30.300 0.075 0.000 0.880 388 R HN 0.576 nan 8.270 nan 0.000 0.451 389 G N 1.452 110.266 108.800 0.025 0.000 2.404 389 G HA2 -0.239 3.721 3.960 0.000 0.000 0.215 389 G HA3 -0.239 3.721 3.960 0.000 0.000 0.215 389 G C 1.125 176.037 174.900 0.021 0.000 1.174 389 G CA 0.467 45.577 45.100 0.018 0.000 0.780 389 G HN 0.317 nan 8.290 nan 0.000 0.537 390 N N 0.240 118.960 118.700 0.032 0.000 2.512 390 N HA 0.029 4.769 4.740 0.000 0.000 0.183 390 N C 0.587 176.108 175.510 0.019 0.000 1.073 390 N CA 0.081 53.153 53.050 0.036 0.000 0.911 390 N CB 0.077 38.612 38.487 0.079 0.000 0.964 390 N HN 0.236 nan 8.380 nan 0.000 0.447 391 L N 1.698 122.930 121.223 0.015 0.000 2.648 391 L HA 0.390 4.730 4.340 0.000 0.000 0.238 391 L C 0.104 176.982 176.870 0.013 0.000 1.316 391 L CA -0.315 54.531 54.840 0.011 0.000 1.241 391 L CB -0.433 41.635 42.059 0.015 0.000 1.499 391 L HN 0.034 nan 8.230 nan 0.000 0.411 401 L N 1.657 122.810 121.223 -0.118 0.000 2.282 401 L HA 0.529 4.869 4.340 0.000 0.000 0.288 401 L C -2.235 174.557 176.870 -0.129 0.000 1.033 401 L CA -2.001 52.765 54.840 -0.123 0.000 0.807 401 L CB 1.455 43.519 42.059 0.009 0.000 1.209 401 L HN 0.285 nan 8.230 nan 0.000 0.423 402 P HA 0.159 nan 4.420 nan 0.000 0.272 402 P C -1.086 176.287 177.300 0.122 0.000 1.223 402 P CA -0.403 62.586 63.100 -0.186 0.000 0.784 402 P CB 0.764 32.195 31.700 -0.448 0.000 0.923 403 L N 3.406 124.690 121.223 0.102 0.000 2.349 403 L HA 0.557 4.897 4.340 0.000 0.000 0.278 403 L C -1.323 175.650 176.870 0.172 0.000 0.996 403 L CA -0.712 54.221 54.840 0.156 0.000 0.825 403 L CB 1.243 43.368 42.059 0.111 0.000 1.243 403 L HN 0.190 nan 8.230 nan 0.000 0.412 404 L N 5.088 126.441 121.223 0.216 0.000 2.329 404 L HA 0.951 5.291 4.340 0.000 0.000 0.279 404 L C -0.674 176.341 176.870 0.242 0.000 1.014 404 L CA -0.015 54.965 54.840 0.234 0.000 0.814 404 L CB 1.633 43.846 42.059 0.258 0.000 1.257 404 L HN 0.769 nan 8.230 nan 0.000 0.424 405 A N 3.171 126.139 122.820 0.247 0.000 2.355 405 A HA 0.960 5.280 4.320 0.000 0.000 0.317 405 A C -0.357 177.392 177.584 0.275 0.000 1.094 405 A CA 0.144 52.315 52.037 0.222 0.000 0.764 405 A CB 1.424 20.531 19.000 0.178 0.000 1.230 405 A HN 0.998 nan 8.150 nan 0.000 0.448 406 G N -0.674 108.262 108.800 0.226 0.000 2.645 406 G HA2 0.535 4.495 3.960 0.000 0.000 0.292 406 G HA3 0.535 4.495 3.960 0.000 0.000 0.292 406 G C -2.162 172.785 174.900 0.079 0.000 1.415 406 G CA -0.413 44.842 45.100 0.259 0.000 0.785 406 G HN 1.062 nan 8.290 nan 0.000 0.483 407 Y N 0.733 121.020 120.300 -0.022 0.000 2.346 407 Y HA 0.518 5.068 4.550 -0.000 0.000 0.332 407 Y C -1.047 174.701 175.900 -0.254 0.000 0.985 407 Y CA -0.901 57.119 58.100 -0.133 0.000 1.112 407 Y CB 2.222 40.712 38.460 0.051 0.000 1.170 407 Y HN 0.472 nan 8.280 nan 0.000 0.447 408 D N 5.635 125.631 120.400 -0.673 0.000 2.352 408 D HA 0.046 4.686 4.640 0.000 0.000 0.245 408 D C 0.704 176.687 176.300 -0.527 0.000 1.224 408 D CA 0.222 53.923 54.000 -0.499 0.000 0.879 408 D CB 0.854 41.386 40.800 -0.446 0.000 1.057 408 D HN 0.738 nan 8.370 nan 0.000 0.491 409 I N 3.593 123.885 120.570 -0.463 0.000 2.916 409 I HA -0.126 4.044 4.170 0.000 0.000 0.267 409 I C 1.031 176.914 176.117 -0.389 0.000 1.263 409 I CA 1.314 62.332 61.300 -0.470 0.000 1.471 409 I CB -0.181 37.348 38.000 -0.784 0.000 1.089 409 I HN 0.487 nan 8.210 nan 0.000 0.468 410 H N -0.420 118.565 119.070 -0.141 0.000 2.586 410 H HA 0.503 5.059 4.556 0.000 0.000 0.273 410 H C 1.058 176.328 175.328 -0.097 0.000 0.997 410 H CA 0.077 56.072 56.048 -0.088 0.000 1.177 410 H CB 0.130 29.862 29.762 -0.050 0.000 1.471 410 H HN 0.287 nan 8.280 nan 0.000 0.538 411 A N 0.883 123.660 122.820 -0.073 0.000 2.425 411 A HA 0.120 4.440 4.320 0.000 0.000 0.242 411 A C 1.593 179.134 177.584 -0.072 0.000 1.077 411 A CA 0.212 52.189 52.037 -0.100 0.000 0.781 411 A CB 0.319 19.192 19.000 -0.212 0.000 1.020 411 A HN 0.485 nan 8.150 nan 0.000 0.494 412 S N 0.582 116.252 115.700 -0.051 0.000 2.355 412 S HA -0.105 4.365 4.470 0.000 0.000 0.222 412 S C 0.558 175.136 174.600 -0.037 0.000 1.031 412 S CA 1.327 59.508 58.200 -0.032 0.000 0.993 412 S CB -0.307 62.880 63.200 -0.022 0.000 0.859 412 S HN 0.782 nan 8.310 nan 0.000 0.453 413 D N 2.519 122.886 120.400 -0.055 0.000 2.412 413 D HA 0.427 5.067 4.640 0.000 0.000 0.224 413 D C -2.104 174.151 176.300 -0.074 0.000 1.093 413 D CA -2.683 51.289 54.000 -0.047 0.000 0.850 413 D CB 1.554 42.330 40.800 -0.040 0.000 1.046 413 D HN -0.040 nan 8.370 nan 0.000 0.507 414 P HA -0.125 nan 4.420 nan 0.000 0.219 414 P C 1.211 178.529 177.300 0.030 0.000 1.146 414 P CA 0.779 63.881 63.100 0.002 0.000 0.808 414 P CB 0.367 32.116 31.700 0.082 0.000 0.779 415 Q N -0.562 119.245 119.800 0.012 0.000 2.224 415 Q HA -0.037 4.303 4.340 0.000 0.000 0.203 415 Q C 1.553 177.538 176.000 -0.026 0.000 0.970 415 Q CA 1.645 57.458 55.803 0.018 0.000 0.865 415 Q CB -0.530 28.221 28.738 0.020 0.000 0.922 415 Q HN 0.358 nan 8.270 nan 0.000 0.445 416 S N -1.653 114.004 115.700 -0.071 0.000 2.601 416 S HA 0.456 4.926 4.470 0.000 0.000 0.244 416 S C 1.216 175.695 174.600 -0.202 0.000 1.001 416 S CA 0.139 58.279 58.200 -0.100 0.000 0.984 416 S CB 0.720 63.881 63.200 -0.065 0.000 0.842 416 S HN 0.212 nan 8.310 nan 0.000 0.474 417 A N 1.177 123.795 122.820 -0.337 0.000 2.235 417 A HA 0.518 4.838 4.320 0.000 0.000 0.208 417 A C 1.314 178.484 177.584 -0.690 0.000 1.172 417 A CA 0.277 51.927 52.037 -0.645 0.000 0.786 417 A CB -0.848 17.492 19.000 -1.101 0.000 0.804 417 A HN 0.669 nan 8.150 nan 0.000 0.479 418 G N 0.104 108.683 108.800 -0.367 0.000 2.442 418 G HA2 0.468 4.428 3.960 0.000 0.000 0.249 418 G HA3 0.468 4.428 3.960 0.000 0.000 0.249 418 G C -0.124 174.636 174.900 -0.233 0.000 1.263 418 G CA -0.421 44.559 45.100 -0.199 0.000 0.846 418 G HN 0.255 nan 8.290 nan 0.000 0.555 419 R N 1.058 121.415 120.500 -0.238 0.000 2.686 419 R HA 0.521 4.861 4.340 0.000 0.000 0.283 419 R C -1.002 175.287 176.300 -0.019 0.000 0.978 419 R CA -0.769 55.196 56.100 -0.224 0.000 0.897 419 R CB 2.281 32.199 30.300 -0.637 0.000 1.192 419 R HN 0.475 nan 8.270 nan 0.000 0.457 420 I N 1.716 122.313 120.570 0.046 0.000 2.499 420 I HA 0.401 4.571 4.170 0.000 0.000 0.288 420 I C -0.665 175.525 176.117 0.122 0.000 1.048 420 I CA -1.020 60.340 61.300 0.100 0.000 1.062 420 I CB 2.481 40.517 38.000 0.061 0.000 1.238 420 I HN 0.081 nan 8.210 nan 0.000 0.426 421 V N 4.599 124.607 119.914 0.157 0.000 2.588 421 V HA 0.615 4.736 4.120 0.000 0.000 0.304 421 V C -0.088 176.042 176.094 0.060 0.000 1.042 421 V CA -0.447 61.918 62.300 0.109 0.000 0.877 421 V CB 1.924 33.829 31.823 0.136 0.000 0.996 421 V HN 0.881 nan 8.190 nan 0.000 0.425 422 S N 3.583 119.250 115.700 -0.056 0.000 2.715 422 S HA 0.894 5.364 4.470 0.000 0.000 0.307 422 S C -1.190 173.250 174.600 -0.266 0.000 1.119 422 S CA -0.687 57.505 58.200 -0.013 0.000 0.937 422 S CB 2.093 65.308 63.200 0.025 0.000 1.150 422 S HN 0.318 nan 8.310 nan 0.000 0.521 423 F N 0.930 120.901 119.950 0.036 0.000 2.556 423 F HA 0.435 4.962 4.527 0.000 0.000 0.314 423 F C -0.147 175.653 175.800 -0.001 0.000 1.106 423 F CA -0.670 57.350 58.000 0.034 0.000 0.911 423 F CB 1.892 40.905 39.000 0.021 0.000 1.190 423 F HN 0.793 nan 8.300 nan 0.000 0.448 424 D N 1.309 121.789 120.400 0.132 0.000 2.423 424 D HA 0.450 5.090 4.640 0.000 0.000 0.255 424 D C 1.073 177.422 176.300 0.081 0.000 1.174 424 D CA -0.411 53.628 54.000 0.065 0.000 1.008 424 D CB 0.691 41.493 40.800 0.003 0.000 1.101 424 D HN 0.528 nan 8.370 nan 0.000 0.516 425 A N 0.154 122.998 122.820 0.039 0.000 1.986 425 A HA -0.075 4.245 4.320 0.000 0.000 0.220 425 A C 2.084 179.690 177.584 0.037 0.000 1.171 425 A CA 2.229 54.284 52.037 0.029 0.000 0.640 425 A CB -1.372 17.634 19.000 0.011 0.000 0.811 425 A HN 0.721 nan 8.150 nan 0.000 0.451 426 A N -1.982 120.863 122.820 0.041 0.000 2.238 426 A HA 0.410 4.730 4.320 0.000 0.000 0.208 426 A C 1.756 179.389 177.584 0.082 0.000 1.177 426 A CA 1.172 53.236 52.037 0.045 0.000 0.804 426 A CB -0.970 18.046 19.000 0.026 0.000 0.823 426 A HN 1.973 nan 8.150 nan 0.000 0.482 427 G N -1.776 107.102 108.800 0.131 0.000 2.136 427 G HA2 -0.023 3.937 3.960 0.000 0.000 0.242 427 G HA3 -0.023 3.937 3.960 0.000 0.000 0.242 427 G C 0.538 175.657 174.900 0.364 0.000 0.989 427 G CA 0.148 45.383 45.100 0.224 0.000 0.682 427 G HN 1.389 nan 8.290 nan 0.000 0.522 428 G N 0.319 109.261 108.800 0.236 0.000 2.338 428 G HA2 0.544 4.504 3.960 0.000 0.000 0.298 428 G HA3 0.544 4.504 3.960 0.000 0.000 0.298 428 G C 0.711 175.597 174.900 -0.023 0.000 1.140 428 G CA -0.189 44.980 45.100 0.114 0.000 0.860 428 G HN 0.873 nan 8.290 nan 0.000 0.470 429 W N 2.096 123.229 121.300 -0.278 0.000 2.161 429 W HA 0.579 5.239 4.660 -0.000 0.000 0.344 429 W C -0.843 175.443 176.519 -0.389 0.000 1.262 429 W CA -1.052 55.867 57.345 -0.710 0.000 1.270 429 W CB 0.637 29.694 29.460 -0.672 0.000 1.126 429 W HN 0.314 nan 8.180 nan 0.000 0.598 430 N N 2.053 120.639 118.700 -0.191 0.000 2.519 430 N HA 0.298 5.038 4.740 0.000 0.000 0.291 430 N C -1.370 174.155 175.510 0.025 0.000 1.107 430 N CA -0.565 52.384 53.050 -0.169 0.000 0.904 430 N CB 1.522 39.894 38.487 -0.190 0.000 1.500 430 N HN 0.417 nan 8.380 nan 0.000 0.510 431 I N 2.449 123.088 120.570 0.114 0.000 2.396 431 I HA 0.090 4.260 4.170 0.000 0.000 0.289 431 I C 0.552 176.677 176.117 0.014 0.000 1.056 431 I CA -0.360 61.017 61.300 0.129 0.000 1.365 431 I CB 0.633 38.759 38.000 0.211 0.000 1.407 431 I HN 0.179 nan 8.210 nan 0.000 0.509 432 E N 6.936 127.132 120.200 -0.006 0.000 2.313 432 E HA 0.163 4.513 4.350 0.000 0.000 0.276 432 E C -0.004 176.553 176.600 -0.072 0.000 1.031 432 E CA -0.061 56.299 56.400 -0.066 0.000 0.857 432 E CB 1.292 30.942 29.700 -0.083 0.000 1.040 432 E HN 0.454 nan 8.360 nan 0.000 0.408 433 E N 1.450 121.589 120.200 -0.102 0.000 2.887 433 E HA 0.013 4.363 4.350 0.000 0.000 0.206 433 E C 0.380 176.912 176.600 -0.113 0.000 0.983 433 E CA 0.103 56.453 56.400 -0.084 0.000 1.141 433 E CB 0.435 30.102 29.700 -0.055 0.000 1.061 433 E HN 0.626 nan 8.360 nan 0.000 0.468 434 E N -0.933 119.137 120.200 -0.216 0.000 2.526 434 E HA 0.259 4.609 4.350 0.000 0.000 0.208 434 E C 1.170 177.550 176.600 -0.366 0.000 0.997 434 E CA 0.563 56.794 56.400 -0.282 0.000 0.961 434 E CB 0.679 30.130 29.700 -0.415 0.000 1.030 434 E HN 0.115 nan 8.360 nan 0.000 0.483 435 G N 0.798 109.426 108.800 -0.286 0.000 2.284 435 G HA2 -0.251 3.709 3.960 0.000 0.000 0.216 435 G HA3 -0.251 3.709 3.960 0.000 0.000 0.216 435 G C -0.080 174.730 174.900 -0.151 0.000 1.009 435 G CA 0.147 45.146 45.100 -0.169 0.000 0.625 435 G HN 0.423 nan 8.290 nan 0.000 0.501 436 Y N -1.262 118.856 120.300 -0.303 0.000 2.655 436 Y HA 0.900 5.450 4.550 -0.000 0.000 0.336 436 Y C -0.525 175.316 175.900 -0.098 0.000 1.154 436 Y CA -1.211 56.783 58.100 -0.176 0.000 1.055 436 Y CB 1.299 39.620 38.460 -0.233 0.000 1.295 436 Y HN 0.390 nan 8.280 nan 0.000 0.465 437 Q N 1.150 121.006 119.800 0.092 0.000 2.578 437 Q HA 0.839 5.179 4.340 0.000 0.000 0.284 437 Q C -2.113 173.948 176.000 0.102 0.000 0.960 437 Q CA -0.306 55.524 55.803 0.045 0.000 0.809 437 Q CB 2.561 31.297 28.738 -0.002 0.000 1.462 437 Q HN 1.289 nan 8.270 nan 0.000 0.392 438 A N 0.933 123.799 122.820 0.077 0.000 2.549 438 A HA 0.854 5.174 4.320 0.000 0.000 0.297 438 A C -1.384 176.230 177.584 0.050 0.000 1.061 438 A CA -0.036 52.046 52.037 0.076 0.000 0.690 438 A CB 1.388 20.440 19.000 0.087 0.000 1.287 438 A HN 1.255 nan 8.150 nan 0.000 0.402 439 V N -1.033 118.911 119.914 0.050 0.000 2.962 439 V HA 1.038 5.158 4.120 0.000 0.000 0.313 439 V C 0.254 176.367 176.094 0.032 0.000 1.099 439 V CA 0.125 62.446 62.300 0.035 0.000 0.971 439 V CB 0.925 32.770 31.823 0.037 0.000 1.028 439 V HN 2.890 nan 8.190 nan 0.000 0.430 440 G N 2.563 111.375 108.800 0.020 0.000 2.373 440 G HA2 0.123 4.083 3.960 0.000 0.000 0.634 440 G HA3 0.123 4.083 3.960 0.000 0.000 0.634 440 G C 0.507 175.420 174.900 0.023 0.000 1.267 440 G CA 0.342 45.455 45.100 0.022 0.000 1.008 440 G HN 2.217 nan 8.290 nan 0.000 0.497 441 S N -1.183 114.537 115.700 0.034 0.000 2.474 441 S HA 0.243 4.713 4.470 0.000 0.000 0.235 441 S C 1.969 176.623 174.600 0.091 0.000 0.997 441 S CA 1.810 60.038 58.200 0.047 0.000 0.949 441 S CB 0.167 63.398 63.200 0.051 0.000 0.766 441 S HN 2.115 nan 8.310 nan 0.000 0.517 442 G N 1.127 109.997 108.800 0.117 0.000 3.453 442 G HA2 0.247 4.207 3.960 0.000 0.000 0.263 442 G HA3 0.247 4.207 3.960 0.000 0.000 0.263 442 G C 1.224 176.215 174.900 0.151 0.000 1.060 442 G CA 0.323 45.565 45.100 0.236 0.000 0.793 442 G HN 0.605 nan 8.290 nan 0.000 0.532 443 S N 0.672 116.401 115.700 0.048 0.000 2.383 443 S HA -0.137 4.333 4.470 0.000 0.000 0.229 443 S C 2.177 176.764 174.600 -0.022 0.000 1.030 443 S CA 0.926 59.139 58.200 0.023 0.000 1.002 443 S CB -0.267 62.938 63.200 0.008 0.000 0.829 443 S HN 0.096 nan 8.310 nan 0.000 0.467 444 L N 0.472 121.599 121.223 -0.159 0.000 2.046 444 L HA 0.148 4.488 4.340 0.000 0.000 0.208 444 L C 2.342 179.103 176.870 -0.183 0.000 1.077 444 L CA 1.466 56.159 54.840 -0.244 0.000 0.747 444 L CB -1.271 40.517 42.059 -0.451 0.000 0.896 444 L HN 0.265 nan 8.230 nan 0.000 0.432 445 F N -0.633 119.330 119.950 0.021 0.000 2.186 445 F HA -0.111 4.416 4.527 -0.000 0.000 0.299 445 F C 2.443 178.258 175.800 0.025 0.000 1.090 445 F CA 0.928 58.940 58.000 0.019 0.000 1.307 445 F CB -1.298 37.706 39.000 0.008 0.000 1.019 445 F HN 0.054 nan 8.300 nan 0.000 0.489 446 A N -0.270 122.677 122.820 0.211 0.000 1.929 446 A HA -0.134 4.186 4.320 0.000 0.000 0.216 446 A C 2.248 179.889 177.584 0.094 0.000 1.176 446 A CA 1.288 53.407 52.037 0.137 0.000 0.628 446 A CB -0.509 18.564 19.000 0.122 0.000 0.816 446 A HN 0.288 nan 8.150 nan 0.000 0.444 447 K N -0.283 120.176 120.400 0.098 0.000 2.103 447 K HA -0.013 4.307 4.320 0.000 0.000 0.204 447 K C 2.198 178.857 176.600 0.098 0.000 1.052 447 K CA 1.256 57.624 56.287 0.134 0.000 0.945 447 K CB -0.068 32.514 32.500 0.136 0.000 0.722 447 K HN 0.420 nan 8.250 nan 0.000 0.443 448 S N 0.311 116.058 115.700 0.078 0.000 2.428 448 S HA -0.101 4.369 4.470 0.000 0.000 0.230 448 S C 1.913 176.545 174.600 0.052 0.000 1.014 448 S CA 1.072 59.314 58.200 0.070 0.000 0.957 448 S CB -0.029 63.219 63.200 0.080 0.000 0.784 448 S HN 0.276 nan 8.310 nan 0.000 0.499 449 S N 1.405 117.138 115.700 0.055 0.000 2.357 449 S HA 0.047 4.517 4.470 0.000 0.000 0.221 449 S C 1.897 176.474 174.600 -0.038 0.000 1.031 449 S CA 0.889 59.111 58.200 0.036 0.000 0.982 449 S CB -0.296 62.946 63.200 0.069 0.000 0.853 449 S HN 0.430 nan 8.310 nan 0.000 0.458 450 M N 0.999 120.519 119.600 -0.132 0.000 2.279 450 M HA -0.067 4.413 4.480 0.000 0.000 0.264 450 M C 2.304 178.328 176.300 -0.460 0.000 1.062 450 M CA 1.252 56.338 55.300 -0.357 0.000 1.099 450 M CB -0.297 31.907 32.600 -0.660 0.000 1.394 450 M HN 0.304 nan 8.290 nan 0.000 0.426 451 K N 0.550 120.779 120.400 -0.285 0.000 2.103 451 K HA -0.168 4.152 4.320 0.000 0.000 0.207 451 K C 1.763 178.370 176.600 0.012 0.000 1.048 451 K CA 1.179 57.432 56.287 -0.056 0.000 0.930 451 K CB 0.182 32.730 32.500 0.080 0.000 0.716 451 K HN 0.143 nan 8.250 nan 0.000 0.444 452 K N 0.225 120.626 120.400 0.002 0.000 2.314 452 K HA 0.033 4.353 4.320 0.000 0.000 0.198 452 K C 1.784 178.398 176.600 0.023 0.000 1.045 452 K CA 0.588 56.890 56.287 0.026 0.000 0.988 452 K CB 0.328 32.845 32.500 0.028 0.000 0.783 452 K HN 0.239 nan 8.250 nan 0.000 0.484 453 L N -0.829 120.398 121.223 0.007 0.000 2.616 453 L HA 0.104 4.444 4.340 0.000 0.000 0.229 453 L C 1.826 178.721 176.870 0.042 0.000 1.110 453 L CA -0.062 54.786 54.840 0.015 0.000 0.884 453 L CB -0.155 41.907 42.059 0.005 0.000 1.115 453 L HN -0.034 nan 8.230 nan 0.000 0.481 454 Y N 1.559 121.801 120.300 -0.097 0.000 2.333 454 Y HA -0.249 4.301 4.550 0.000 0.000 0.290 454 Y C 2.768 178.674 175.900 0.009 0.000 1.144 454 Y CA 1.209 59.273 58.100 -0.059 0.000 1.228 454 Y CB -0.083 38.326 38.460 -0.084 0.000 0.985 454 Y HN 0.279 nan 8.280 nan 0.000 0.542 455 S N -0.846 114.839 115.700 -0.025 0.000 2.442 455 S HA -0.229 4.241 4.470 0.000 0.000 0.236 455 S C 1.596 176.138 174.600 -0.097 0.000 1.007 455 S CA 1.314 59.472 58.200 -0.070 0.000 0.965 455 S CB -0.461 62.738 63.200 -0.002 0.000 0.773 455 S HN 0.661 nan 8.310 nan 0.000 0.504 456 Q N 0.555 120.306 119.800 -0.082 0.000 2.432 456 Q HA 0.211 4.551 4.340 0.000 0.000 0.205 456 Q C -0.293 175.652 176.000 -0.091 0.000 0.945 456 Q CA 0.132 55.895 55.803 -0.068 0.000 0.924 456 Q CB 0.154 28.869 28.738 -0.038 0.000 1.016 456 Q HN 0.403 nan 8.270 nan 0.000 0.503 457 V N 1.998 121.818 119.914 -0.158 0.000 2.415 457 V HA 0.015 4.135 4.120 0.000 0.000 0.267 457 V C 1.034 177.058 176.094 -0.115 0.000 1.042 457 V CA 0.872 63.089 62.300 -0.139 0.000 1.000 457 V CB 0.802 32.514 31.823 -0.185 0.000 1.015 457 V HN 0.375 nan 8.190 nan 0.000 0.478 458 T N -0.598 113.922 114.554 -0.057 0.000 2.969 458 T HA 0.267 4.617 4.350 0.000 0.000 0.258 458 T C 0.075 174.784 174.700 0.015 0.000 0.962 458 T CA 0.281 62.367 62.100 -0.024 0.000 0.903 458 T CB 0.401 69.251 68.868 -0.031 0.000 1.177 458 T HN 0.687 nan 8.240 nan 0.000 0.511 459 D N -0.714 119.667 120.400 -0.032 0.000 2.768 459 D HA 0.456 5.096 4.640 0.000 0.000 0.327 459 D C 1.365 177.383 176.300 -0.469 0.000 1.302 459 D CA -0.213 53.730 54.000 -0.096 0.000 0.897 459 D CB 0.399 41.150 40.800 -0.082 0.000 1.420 459 D HN -0.029 nan 8.370 nan 0.000 0.494 460 G N -0.598 107.724 108.800 -0.796 0.000 2.440 460 G HA2 -0.273 3.687 3.960 0.000 0.000 0.218 460 G HA3 -0.273 3.687 3.960 0.000 0.000 0.218 460 G C 1.030 175.628 174.900 -0.503 0.000 1.154 460 G CA 1.374 45.806 45.100 -1.113 0.000 0.767 460 G HN 0.610 nan 8.290 nan 0.000 0.552 461 D N 0.228 120.454 120.400 -0.290 0.000 2.149 461 D HA -0.093 4.547 4.640 0.000 0.000 0.201 461 D C 2.828 179.045 176.300 -0.139 0.000 0.972 461 D CA 1.435 55.330 54.000 -0.176 0.000 0.835 461 D CB 0.034 40.761 40.800 -0.122 0.000 0.966 461 D HN 0.369 nan 8.370 nan 0.000 0.476 462 S N -0.917 114.703 115.700 -0.135 0.000 2.402 462 S HA -0.040 4.430 4.470 0.000 0.000 0.229 462 S C 2.248 176.806 174.600 -0.070 0.000 1.021 462 S CA 0.903 59.049 58.200 -0.089 0.000 0.974 462 S CB -0.843 62.311 63.200 -0.076 0.000 0.800 462 S HN 0.287 nan 8.310 nan 0.000 0.484 463 G N 2.169 110.908 108.800 -0.102 0.000 2.421 463 G HA2 -0.125 3.835 3.960 0.000 0.000 0.216 463 G HA3 -0.125 3.835 3.960 0.000 0.000 0.216 463 G C 1.359 176.261 174.900 0.003 0.000 1.171 463 G CA 0.996 46.084 45.100 -0.021 0.000 0.775 463 G HN 0.463 nan 8.290 nan 0.000 0.543 464 L N 0.634 121.823 121.223 -0.057 0.000 2.046 464 L HA 0.056 4.396 4.340 0.000 0.000 0.208 464 L C 2.641 179.505 176.870 -0.010 0.000 1.077 464 L CA 1.913 56.738 54.840 -0.024 0.000 0.747 464 L CB -0.508 41.517 42.059 -0.056 0.000 0.896 464 L HN 0.124 nan 8.230 nan 0.000 0.432 465 R N -0.529 119.953 120.500 -0.030 0.000 2.081 465 R HA -0.105 4.235 4.340 0.000 0.000 0.235 465 R C 2.074 178.373 176.300 -0.001 0.000 1.131 465 R CA 1.932 58.017 56.100 -0.025 0.000 0.960 465 R CB -0.600 29.675 30.300 -0.042 0.000 0.856 465 R HN 0.393 nan 8.270 nan 0.000 0.436 466 V N 1.157 121.078 119.914 0.012 0.000 2.427 466 V HA -0.174 3.946 4.120 0.000 0.000 0.248 466 V C 2.576 178.700 176.094 0.050 0.000 1.051 466 V CA 1.647 63.966 62.300 0.031 0.000 1.048 466 V CB -0.711 31.139 31.823 0.046 0.000 0.666 466 V HN 0.436 nan 8.190 nan 0.000 0.456 467 A N -0.159 122.699 122.820 0.063 0.000 1.898 467 A HA -0.141 4.179 4.320 0.000 0.000 0.216 467 A C 2.355 179.985 177.584 0.078 0.000 1.181 467 A CA 1.984 54.069 52.037 0.078 0.000 0.620 467 A CB -0.595 18.457 19.000 0.088 0.000 0.819 467 A HN 0.340 nan 8.150 nan 0.000 0.442 468 V N -0.161 119.793 119.914 0.066 0.000 2.427 468 V HA -0.221 3.899 4.120 0.000 0.000 0.248 468 V C 2.439 178.598 176.094 0.108 0.000 1.051 468 V CA 2.184 64.534 62.300 0.082 0.000 1.048 468 V CB -0.631 31.224 31.823 0.052 0.000 0.666 468 V HN 0.741 nan 8.190 nan 0.000 0.456 469 E N 0.197 120.443 120.200 0.076 0.000 2.107 469 E HA -0.158 4.192 4.350 0.000 0.000 0.191 469 E C 2.273 178.957 176.600 0.139 0.000 0.982 469 E CA 1.112 57.566 56.400 0.090 0.000 0.809 469 E CB -0.199 29.520 29.700 0.032 0.000 0.756 469 E HN 0.566 nan 8.360 nan 0.000 0.459 470 A N 0.875 123.755 122.820 0.101 0.000 1.902 470 A HA -0.160 4.160 4.320 0.000 0.000 0.217 470 A C 2.146 179.801 177.584 0.117 0.000 1.181 470 A CA 1.052 53.146 52.037 0.096 0.000 0.623 470 A CB -0.630 18.412 19.000 0.070 0.000 0.818 470 A HN 0.295 nan 8.150 nan 0.000 0.443 471 L N -2.280 119.016 121.223 0.121 0.000 2.141 471 L HA -0.172 4.168 4.340 0.000 0.000 0.209 471 L C 2.556 179.491 176.870 0.108 0.000 1.094 471 L CA 1.556 56.462 54.840 0.110 0.000 0.763 471 L CB -0.503 41.620 42.059 0.107 0.000 0.908 471 L HN 0.614 nan 8.230 nan 0.000 0.437 472 Y N 0.840 121.160 120.300 0.035 0.000 2.200 472 Y HA -0.266 4.284 4.550 0.000 0.000 0.290 472 Y C 2.332 178.233 175.900 0.002 0.000 1.137 472 Y CA 1.644 59.756 58.100 0.020 0.000 1.163 472 Y CB -0.052 38.422 38.460 0.023 0.000 0.988 472 Y HN 0.197 nan 8.280 nan 0.000 0.518 473 D N -0.074 120.399 120.400 0.121 0.000 2.178 473 D HA -0.136 4.504 4.640 0.000 0.000 0.202 473 D C 2.215 178.482 176.300 -0.055 0.000 0.974 473 D CA 1.232 55.253 54.000 0.035 0.000 0.841 473 D CB -0.294 40.571 40.800 0.109 0.000 0.953 473 D HN 0.493 nan 8.370 nan 0.000 0.478 474 A N 1.151 123.983 122.820 0.020 0.000 1.898 474 A HA -0.031 4.289 4.320 0.000 0.000 0.216 474 A C 2.311 179.844 177.584 -0.085 0.000 1.181 474 A CA 1.969 54.040 52.037 0.057 0.000 0.620 474 A CB -0.531 18.540 19.000 0.118 0.000 0.819 474 A HN 0.229 nan 8.150 nan 0.000 0.442 475 A N -0.529 122.209 122.820 -0.137 0.000 2.015 475 A HA -0.114 4.206 4.320 0.000 0.000 0.219 475 A C 1.801 179.215 177.584 -0.282 0.000 1.163 475 A CA 1.900 53.822 52.037 -0.192 0.000 0.646 475 A CB -0.509 18.369 19.000 -0.203 0.000 0.806 475 A HN 0.464 nan 8.150 nan 0.000 0.448 476 D N -0.332 119.845 120.400 -0.372 0.000 2.219 476 D HA -0.084 4.556 4.640 0.000 0.000 0.205 476 D C 0.987 177.082 176.300 -0.342 0.000 0.970 476 D CA 1.195 54.977 54.000 -0.362 0.000 0.851 476 D CB -0.005 40.585 40.800 -0.350 0.000 0.943 476 D HN 0.442 nan 8.370 nan 0.000 0.488 477 D N -0.949 119.158 120.400 -0.488 0.000 2.441 477 D HA 0.031 4.671 4.640 0.000 0.000 0.210 477 D C -0.434 175.504 176.300 -0.604 0.000 1.102 477 D CA 0.049 53.608 54.000 -0.737 0.000 0.840 477 D CB 0.821 40.744 40.800 -1.462 0.000 0.990 477 D HN 0.166 nan 8.370 nan 0.000 0.505 478 D N 0.078 120.281 120.400 -0.330 0.000 2.505 478 D HA 0.053 4.693 4.640 0.000 0.000 0.250 478 D C 1.220 177.485 176.300 -0.059 0.000 1.164 478 D CA -0.440 53.518 54.000 -0.070 0.000 0.870 478 D CB 1.513 42.389 40.800 0.127 0.000 1.160 478 D HN -0.199 nan 8.370 nan 0.000 0.549 479 S N 2.530 118.204 115.700 -0.043 0.000 2.442 479 S HA -0.144 4.326 4.470 0.000 0.000 0.236 479 S C 1.857 176.443 174.600 -0.022 0.000 1.007 479 S CA 0.738 58.913 58.200 -0.041 0.000 0.965 479 S CB -0.150 63.031 63.200 -0.032 0.000 0.773 479 S HN 0.459 nan 8.310 nan 0.000 0.504 480 A N 0.879 123.698 122.820 -0.001 0.000 2.167 480 A HA 0.259 4.579 4.320 0.000 0.000 0.214 480 A C 1.130 178.716 177.584 0.004 0.000 1.151 480 A CA 0.596 52.636 52.037 0.006 0.000 0.735 480 A CB -0.415 18.598 19.000 0.021 0.000 0.802 480 A HN 0.468 nan 8.150 nan 0.000 0.467 481 T N 0.611 115.164 114.554 -0.001 0.000 2.795 481 T HA 0.512 4.862 4.350 0.000 0.000 0.282 481 T C 0.339 175.020 174.700 -0.032 0.000 0.980 481 T CA 0.053 62.151 62.100 -0.003 0.000 1.012 481 T CB 1.494 70.371 68.868 0.014 0.000 0.936 481 T HN 0.319 nan 8.240 nan 0.000 0.457 482 G N 1.699 110.483 108.800 -0.026 0.000 2.353 482 G HA2 0.546 4.506 3.960 0.000 0.000 0.284 482 G HA3 0.546 4.506 3.960 0.000 0.000 0.284 482 G C 0.443 175.315 174.900 -0.047 0.000 1.172 482 G CA -0.605 44.469 45.100 -0.043 0.000 0.854 482 G HN 0.860 nan 8.290 nan 0.000 0.485 483 G N 1.392 110.147 108.800 -0.075 0.000 2.543 483 G HA2 0.567 4.527 3.960 0.000 0.000 0.290 483 G HA3 0.567 4.527 3.960 0.000 0.000 0.290 483 G C -2.520 172.367 174.900 -0.020 0.000 1.310 483 G CA -1.110 43.952 45.100 -0.063 0.000 1.025 483 G HN 0.513 nan 8.290 nan 0.000 0.502 484 P HA 0.156 nan 4.420 nan 0.000 0.271 484 P C -0.908 176.304 177.300 -0.147 0.000 1.226 484 P CA -0.067 63.025 63.100 -0.014 0.000 0.765 484 P CB 0.909 32.771 31.700 0.270 0.000 0.835 485 D N 3.449 123.636 120.400 -0.353 0.000 2.411 485 D HA 0.083 4.723 4.640 0.000 0.000 0.225 485 D C 0.695 176.791 176.300 -0.339 0.000 1.156 485 D CA -0.217 53.621 54.000 -0.269 0.000 0.874 485 D CB 0.569 41.231 40.800 -0.230 0.000 1.034 485 D HN 0.036 nan 8.370 nan 0.000 0.502 486 L N 3.986 125.126 121.223 -0.139 0.000 2.217 486 L HA -0.057 4.283 4.340 0.000 0.000 0.211 486 L C 2.280 179.138 176.870 -0.020 0.000 1.107 486 L CA 0.717 55.544 54.840 -0.023 0.000 0.783 486 L CB -0.277 41.822 42.059 0.066 0.000 0.919 486 L HN 0.343 nan 8.230 nan 0.000 0.442 487 V N -0.741 119.146 119.914 -0.046 0.000 2.323 487 V HA -0.197 3.923 4.120 0.000 0.000 0.244 487 V C 2.429 178.499 176.094 -0.040 0.000 1.041 487 V CA 1.542 63.824 62.300 -0.030 0.000 1.025 487 V CB -0.412 31.393 31.823 -0.031 0.000 0.656 487 V HN 0.382 nan 8.190 nan 0.000 0.451 488 R N -0.220 120.232 120.500 -0.079 0.000 2.276 488 R HA 0.230 4.570 4.340 0.000 0.000 0.196 488 R C 1.465 177.716 176.300 -0.083 0.000 0.961 488 R CA 0.665 56.720 56.100 -0.074 0.000 1.024 488 R CB 0.197 30.446 30.300 -0.084 0.000 0.940 488 R HN 0.585 nan 8.270 nan 0.000 0.480 489 G N 1.972 110.685 108.800 -0.145 0.000 2.212 489 G HA2 -0.248 3.712 3.960 0.000 0.000 0.255 489 G HA3 -0.248 3.712 3.960 0.000 0.000 0.255 489 G C -0.076 174.670 174.900 -0.257 0.000 1.062 489 G CA -0.149 44.893 45.100 -0.096 0.000 0.815 489 G HN 0.223 nan 8.290 nan 0.000 0.497 490 I N -0.156 120.069 120.570 -0.575 0.000 2.362 490 I HA 0.676 4.846 4.170 0.000 0.000 0.289 490 I C -0.012 175.654 176.117 -0.751 0.000 0.994 490 I CA -0.913 60.130 61.300 -0.428 0.000 1.158 490 I CB 0.954 38.824 38.000 -0.217 0.000 1.315 490 I HN -0.014 nan 8.210 nan 0.000 0.451 491 F N 5.598 125.555 119.950 0.011 0.000 2.611 491 F HA 0.593 5.121 4.527 0.000 0.000 0.324 491 F C -2.276 173.532 175.800 0.012 0.000 1.061 491 F CA -2.602 55.408 58.000 0.016 0.000 0.954 491 F CB 0.842 39.850 39.000 0.013 0.000 1.301 491 F HN 0.187 nan 8.300 nan 0.000 0.482 492 P HA 0.108 nan 4.420 nan 0.000 0.268 492 P C -0.558 176.800 177.300 0.096 0.000 1.208 492 P CA -0.073 63.098 63.100 0.118 0.000 0.777 492 P CB 0.404 32.175 31.700 0.119 0.000 0.875 493 T N -0.592 113.990 114.554 0.046 0.000 2.928 493 T HA 0.794 5.144 4.350 0.000 0.000 0.284 493 T C -0.447 174.262 174.700 0.016 0.000 1.008 493 T CA -0.734 61.376 62.100 0.015 0.000 1.057 493 T CB 1.394 70.237 68.868 -0.041 0.000 1.018 493 T HN 0.441 nan 8.240 nan 0.000 0.493 494 A N 1.210 124.036 122.820 0.010 0.000 2.587 494 A HA 0.752 5.072 4.320 0.000 0.000 0.293 494 A C -1.237 176.360 177.584 0.022 0.000 1.087 494 A CA -0.826 51.226 52.037 0.025 0.000 0.692 494 A CB 1.805 20.827 19.000 0.036 0.000 1.291 494 A HN 0.900 nan 8.150 nan 0.000 0.407 495 V N 1.632 121.573 119.914 0.045 0.000 2.709 495 V HA 0.535 4.655 4.120 0.000 0.000 0.308 495 V C -0.751 175.395 176.094 0.088 0.000 1.062 495 V CA -0.266 62.067 62.300 0.055 0.000 0.901 495 V CB 1.808 33.669 31.823 0.064 0.000 1.003 495 V HN 0.757 nan 8.190 nan 0.000 0.425 496 I N 5.176 125.797 120.570 0.085 0.000 2.433 496 I HA 0.565 4.735 4.170 0.000 0.000 0.292 496 I C -0.971 175.213 176.117 0.112 0.000 1.001 496 I CA -0.494 60.888 61.300 0.136 0.000 1.119 496 I CB 1.892 39.959 38.000 0.112 0.000 1.289 496 I HN 0.449 nan 8.210 nan 0.000 0.438 497 I N 5.630 126.283 120.570 0.140 0.000 2.478 497 I HA 0.403 4.573 4.170 0.000 0.000 0.287 497 I C -1.113 174.994 176.117 -0.017 0.000 1.042 497 I CA -0.539 60.802 61.300 0.068 0.000 1.067 497 I CB 1.712 39.791 38.000 0.132 0.000 1.233 497 I HN 0.532 nan 8.210 nan 0.000 0.431 498 D N 4.700 124.988 120.400 -0.187 0.000 2.904 498 D HA 0.458 5.098 4.640 0.000 0.000 0.290 498 D C 0.873 176.655 176.300 -0.864 0.000 1.180 498 D CA -0.490 53.189 54.000 -0.535 0.000 1.065 498 D CB 0.681 41.375 40.800 -0.177 0.000 1.386 498 D HN 0.345 nan 8.370 nan 0.000 0.599 499 A N -0.641 121.687 122.820 -0.820 0.000 2.070 499 A HA -0.120 4.200 4.320 0.000 0.000 0.220 499 A C 1.188 178.769 177.584 -0.006 0.000 1.159 499 A CA 1.582 53.384 52.037 -0.392 0.000 0.656 499 A CB -0.730 18.192 19.000 -0.130 0.000 0.800 499 A HN 0.510 nan 8.150 nan 0.000 0.453 500 D N -0.908 119.454 120.400 -0.062 0.000 2.340 500 D HA 0.347 4.987 4.640 0.000 0.000 0.220 500 D C 1.071 177.299 176.300 -0.120 0.000 1.039 500 D CA 1.229 55.210 54.000 -0.032 0.000 0.866 500 D CB 0.308 41.085 40.800 -0.039 0.000 0.913 500 D HN 0.592 nan 8.370 nan 0.000 0.523 501 G N 0.448 109.117 108.800 -0.218 0.000 2.447 501 G HA2 0.156 4.116 3.960 0.000 0.000 0.683 501 G HA3 0.156 4.116 3.960 0.000 0.000 0.683 501 G C -0.940 173.803 174.900 -0.262 0.000 1.290 501 G CA -0.487 44.311 45.100 -0.504 0.000 0.958 501 G HN 0.307 nan 8.290 nan 0.000 0.529 502 A N -0.657 122.017 122.820 -0.243 0.000 2.320 502 A HA 0.844 5.164 4.320 0.000 0.000 0.287 502 A C 0.449 178.000 177.584 -0.056 0.000 1.181 502 A CA 0.322 52.308 52.037 -0.085 0.000 0.831 502 A CB 0.567 19.546 19.000 -0.035 0.000 1.102 502 A HN 2.255 nan 8.150 nan 0.000 0.513 503 V N 0.512 120.416 119.914 -0.017 0.000 2.841 503 V HA 0.449 4.569 4.120 0.000 0.000 0.310 503 V C -0.721 175.377 176.094 0.007 0.000 1.090 503 V CA -1.221 61.073 62.300 -0.010 0.000 0.930 503 V CB 1.920 33.733 31.823 -0.016 0.000 1.014 503 V HN 0.773 nan 8.190 nan 0.000 0.425 504 D N 2.106 122.508 120.400 0.004 0.000 2.390 504 D HA 0.311 4.951 4.640 0.000 0.000 0.249 504 D C -0.090 176.210 176.300 0.000 0.000 1.144 504 D CA 0.135 54.137 54.000 0.003 0.000 0.880 504 D CB 2.244 43.044 40.800 -0.001 0.000 1.182 504 D HN 0.438 nan 8.370 nan 0.000 0.451 505 V N 4.924 124.839 119.914 0.001 0.000 2.555 505 V HA 0.105 4.225 4.120 0.000 0.000 0.286 505 V C -1.793 174.295 176.094 -0.010 0.000 1.044 505 V CA -1.232 61.065 62.300 -0.006 0.000 1.026 505 V CB 0.733 32.554 31.823 -0.003 0.000 0.981 505 V HN 0.407 nan 8.190 nan 0.000 0.480 506 P HA 0.069 nan 4.420 nan 0.000 0.268 506 P C 0.905 178.191 177.300 -0.024 0.000 1.205 506 P CA -0.057 63.032 63.100 -0.018 0.000 0.771 506 P CB 0.626 32.311 31.700 -0.025 0.000 0.858 507 E N 1.664 121.858 120.200 -0.010 0.000 2.160 507 E HA -0.225 4.125 4.350 0.000 0.000 0.195 507 E C 1.621 178.174 176.600 -0.079 0.000 0.991 507 E CA 1.737 58.134 56.400 -0.005 0.000 0.810 507 E CB -0.021 29.706 29.700 0.046 0.000 0.742 507 E HN 0.560 nan 8.360 nan 0.000 0.466 508 S N 0.450 116.105 115.700 -0.075 0.000 2.370 508 S HA -0.217 4.253 4.470 0.000 0.000 0.226 508 S C 2.011 176.521 174.600 -0.149 0.000 1.033 508 S CA 1.241 59.374 58.200 -0.112 0.000 1.011 508 S CB -0.307 62.851 63.200 -0.069 0.000 0.852 508 S HN 0.101 nan 8.310 nan 0.000 0.457 509 R N 1.540 121.972 120.500 -0.114 0.000 2.075 509 R HA 0.244 4.584 4.340 0.000 0.000 0.232 509 R C 2.091 178.302 176.300 -0.148 0.000 1.126 509 R CA 1.517 57.549 56.100 -0.114 0.000 0.963 509 R CB -1.069 29.182 30.300 -0.081 0.000 0.858 509 R HN 0.618 nan 8.270 nan 0.000 0.435 510 I N 0.261 120.742 120.570 -0.149 0.000 2.226 510 I HA -0.222 3.948 4.170 0.000 0.000 0.245 510 I C 2.291 178.193 176.117 -0.357 0.000 1.100 510 I CA 1.344 62.552 61.300 -0.154 0.000 1.374 510 I CB -0.448 37.518 38.000 -0.057 0.000 1.057 510 I HN 0.243 nan 8.210 nan 0.000 0.413 511 A N 0.556 123.001 122.820 -0.624 0.000 1.902 511 A HA -0.242 4.078 4.320 0.000 0.000 0.217 511 A C 2.218 179.422 177.584 -0.634 0.000 1.181 511 A CA 1.859 53.151 52.037 -1.241 0.000 0.623 511 A CB -0.605 17.744 19.000 -1.084 0.000 0.818 511 A HN 0.438 nan 8.150 nan 0.000 0.443 512 E N -0.224 119.765 120.200 -0.352 0.000 2.051 512 E HA -0.140 4.210 4.350 0.000 0.000 0.192 512 E C 1.979 178.479 176.600 -0.167 0.000 0.991 512 E CA 1.231 57.507 56.400 -0.206 0.000 0.799 512 E CB -0.295 29.318 29.700 -0.146 0.000 0.748 512 E HN 0.610 nan 8.360 nan 0.000 0.449 513 L N 0.477 121.604 121.223 -0.160 0.000 2.083 513 L HA -0.201 4.139 4.340 0.000 0.000 0.209 513 L C 2.534 179.341 176.870 -0.105 0.000 1.083 513 L CA 1.008 55.779 54.840 -0.114 0.000 0.752 513 L CB -0.438 41.566 42.059 -0.091 0.000 0.899 513 L HN 0.173 nan 8.230 nan 0.000 0.433 514 A N 0.111 122.866 122.820 -0.109 0.000 1.898 514 A HA -0.183 4.137 4.320 0.000 0.000 0.216 514 A C 2.368 179.937 177.584 -0.026 0.000 1.181 514 A CA 1.342 53.370 52.037 -0.015 0.000 0.620 514 A CB -0.398 18.701 19.000 0.165 0.000 0.819 514 A HN 0.312 nan 8.150 nan 0.000 0.442 515 R N -0.432 120.040 120.500 -0.048 0.000 2.092 515 R HA -0.036 4.304 4.340 0.000 0.000 0.231 515 R C 2.452 178.712 176.300 -0.066 0.000 1.119 515 R CA 1.164 57.248 56.100 -0.026 0.000 0.970 515 R CB -0.450 29.831 30.300 -0.032 0.000 0.864 515 R HN 0.500 nan 8.270 nan 0.000 0.440 516 A N 1.091 123.859 122.820 -0.086 0.000 1.902 516 A HA -0.145 4.175 4.320 0.000 0.000 0.217 516 A C 2.133 179.647 177.584 -0.116 0.000 1.181 516 A CA 1.230 53.215 52.037 -0.087 0.000 0.623 516 A CB -0.433 18.519 19.000 -0.080 0.000 0.818 516 A HN 0.180 nan 8.150 nan 0.000 0.443 517 I N -0.341 120.130 120.570 -0.165 0.000 2.179 517 I HA -0.251 3.919 4.170 0.000 0.000 0.242 517 I C 2.280 178.192 176.117 -0.341 0.000 1.088 517 I CA 1.279 62.420 61.300 -0.265 0.000 1.357 517 I CB -0.220 37.567 38.000 -0.354 0.000 1.051 517 I HN 0.311 nan 8.210 nan 0.000 0.409 518 I N 0.291 120.676 120.570 -0.309 0.000 2.226 518 I HA -0.282 3.888 4.170 0.000 0.000 0.245 518 I C 2.404 178.453 176.117 -0.113 0.000 1.100 518 I CA 1.492 62.668 61.300 -0.207 0.000 1.374 518 I CB -0.398 37.566 38.000 -0.060 0.000 1.057 518 I HN 0.249 nan 8.210 nan 0.000 0.413 519 E N 0.410 120.554 120.200 -0.092 0.000 2.077 519 E HA -0.167 4.183 4.350 0.000 0.000 0.193 519 E C 2.350 178.903 176.600 -0.079 0.000 0.989 519 E CA 1.508 57.865 56.400 -0.071 0.000 0.800 519 E CB -0.040 29.627 29.700 -0.055 0.000 0.746 519 E HN 0.361 nan 8.360 nan 0.000 0.452 520 S N 0.621 116.271 115.700 -0.084 0.000 2.359 520 S HA -0.140 4.331 4.470 0.000 0.000 0.224 520 S C 1.841 176.403 174.600 -0.064 0.000 1.035 520 S CA 0.925 59.088 58.200 -0.062 0.000 1.018 520 S CB -0.117 63.044 63.200 -0.064 0.000 0.876 520 S HN 0.175 nan 8.310 nan 0.000 0.448 521 R N 1.081 121.529 120.500 -0.087 0.000 2.096 521 R HA 0.063 4.403 4.340 0.000 0.000 0.235 521 R C 2.650 178.919 176.300 -0.052 0.000 1.127 521 R CA 1.009 57.078 56.100 -0.052 0.000 0.968 521 R CB -1.366 28.911 30.300 -0.039 0.000 0.861 521 R HN 0.406 nan 8.270 nan 0.000 0.440 522 S N -0.041 115.616 115.700 -0.071 0.000 2.382 522 S HA -0.085 4.385 4.470 0.000 0.000 0.228 522 S C 1.975 176.472 174.600 -0.171 0.000 1.027 522 S CA 1.454 59.601 58.200 -0.088 0.000 0.991 522 S CB -0.300 62.855 63.200 -0.074 0.000 0.823 522 S HN 0.535 nan 8.310 nan 0.000 0.469 523 G N 0.516 109.189 108.800 -0.212 0.000 2.394 523 G HA2 0.048 4.008 3.960 0.000 0.000 0.215 523 G HA3 0.048 4.008 3.960 0.000 0.000 0.215 523 G C 1.653 176.233 174.900 -0.532 0.000 1.165 523 G CA 0.810 45.644 45.100 -0.442 0.000 0.784 523 G HN 0.641 nan 8.290 nan 0.000 0.535 524 A N 1.077 123.802 122.820 -0.158 0.000 1.902 524 A HA -0.092 4.228 4.320 0.000 0.000 0.217 524 A C 2.020 179.595 177.584 -0.015 0.000 1.181 524 A CA 2.208 54.255 52.037 0.016 0.000 0.623 524 A CB -0.624 18.406 19.000 0.049 0.000 0.818 524 A HN 0.426 nan 8.150 nan 0.000 0.443 525 D N -1.406 118.956 120.400 -0.062 0.000 2.144 525 D HA -0.112 4.528 4.640 0.000 0.000 0.199 525 D C 1.859 178.123 176.300 -0.060 0.000 0.984 525 D CA 1.882 55.858 54.000 -0.040 0.000 0.834 525 D CB -0.021 40.758 40.800 -0.035 0.000 0.955 525 D HN 0.357 nan 8.370 nan 0.000 0.465 526 T N -0.637 113.821 114.554 -0.160 0.000 2.812 526 T HA -0.078 4.272 4.350 0.000 0.000 0.264 526 T C 1.384 176.049 174.700 -0.059 0.000 1.042 526 T CA 0.697 62.700 62.100 -0.161 0.000 1.140 526 T CB -0.359 68.342 68.868 -0.277 0.000 0.870 526 T HN 0.133 nan 8.240 nan 0.000 0.445 527 F N 1.885 121.836 119.950 0.001 0.000 2.171 527 F HA 0.180 4.707 4.527 0.000 0.000 0.300 527 F C 1.995 177.796 175.800 0.002 0.000 1.090 527 F CA -0.373 57.627 58.000 0.001 0.000 1.293 527 F CB -1.354 37.646 39.000 -0.001 0.000 1.013 527 F HN 0.111 nan 8.300 nan 0.000 0.486 528 G N -0.807 108.097 108.800 0.174 0.000 2.572 528 G HA2 0.371 4.331 3.960 0.000 0.000 0.261 528 G HA3 0.371 4.331 3.960 0.000 0.000 0.261 528 G C 0.203 175.141 174.900 0.063 0.000 1.197 528 G CA 0.228 45.389 45.100 0.102 0.000 0.870 528 G HN 0.230 nan 8.290 nan 0.000 0.548 529 S N 0.000 115.729 115.700 0.049 0.000 2.498 529 S HA 0.000 4.470 4.470 0.000 0.000 0.327 529 S CA 0.000 58.220 58.200 0.034 0.000 1.107 529 S CB 0.000 63.215 63.200 0.025 0.000 0.593 529 S HN 0.000 nan 8.310 nan 0.000 0.517