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_C 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 S 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 0.000 174.732 174.700 0.053 0.000 1.109 302 T CA 0.000 62.131 62.100 0.052 0.000 1.349 302 T CB 0.000 68.910 68.868 0.069 0.000 0.612 303 I N 2.956 123.559 120.570 0.057 0.000 2.509 303 I HA 0.722 4.892 4.170 -0.000 0.000 0.293 303 I C 0.184 176.347 176.117 0.076 0.000 1.020 303 I CA -1.099 60.239 61.300 0.063 0.000 1.088 303 I CB 1.626 39.663 38.000 0.062 0.000 1.267 303 I HN 0.639 nan 8.210 nan 0.000 0.430 304 V N 1.928 121.894 119.914 0.085 0.000 2.864 304 V HA 1.058 5.177 4.120 -0.000 0.000 0.314 304 V C -0.410 175.751 176.094 0.112 0.000 1.073 304 V CA -0.733 61.627 62.300 0.099 0.000 0.956 304 V CB 1.853 33.734 31.823 0.096 0.000 1.023 304 V HN 0.957 nan 8.190 nan 0.000 0.435 305 A N 3.965 126.863 122.820 0.129 0.000 2.488 305 A HA 0.933 5.253 4.320 -0.000 0.000 0.298 305 A C -1.161 176.523 177.584 0.167 0.000 1.044 305 A CA -0.535 51.587 52.037 0.142 0.000 0.693 305 A CB 1.625 20.703 19.000 0.129 0.000 1.272 305 A HN 2.212 nan 8.150 nan 0.000 0.402 306 L N -1.072 120.268 121.223 0.195 0.000 2.434 306 L HA 0.769 5.109 4.340 -0.000 0.000 0.260 306 L C -0.712 176.317 176.870 0.266 0.000 0.983 306 L CA -0.769 54.218 54.840 0.246 0.000 0.820 306 L CB 1.649 43.900 42.059 0.320 0.000 1.361 306 L HN 0.481 nan 8.230 nan 0.000 0.410 307 K N 1.824 122.381 120.400 0.261 0.000 2.172 307 K HA 0.582 4.901 4.320 -0.000 0.000 0.276 307 K C -1.378 175.400 176.600 0.296 0.000 1.013 307 K CA -0.458 55.936 56.287 0.179 0.000 0.913 307 K CB 1.130 33.697 32.500 0.111 0.000 1.055 307 K HN 0.729 nan 8.250 nan 0.000 0.461 308 Y N -0.071 120.327 120.300 0.162 0.000 2.605 308 Y HA 0.531 5.081 4.550 -0.000 0.000 0.343 308 Y C -2.897 173.048 175.900 0.076 0.000 1.036 308 Y CA -3.742 54.417 58.100 0.099 0.000 1.065 308 Y CB 0.376 38.879 38.460 0.072 0.000 1.288 308 Y HN 0.390 nan 8.280 nan 0.000 0.481 309 P HA 0.222 nan 4.420 nan 0.000 0.264 309 P C 0.571 177.962 177.300 0.151 0.000 1.236 309 P CA 2.075 65.256 63.100 0.134 0.000 0.811 309 P CB 0.349 32.126 31.700 0.128 0.000 0.840 310 G N 2.203 111.007 108.800 0.007 0.000 2.184 310 G HA2 0.057 4.017 3.960 -0.000 0.000 0.206 310 G HA3 0.057 4.017 3.960 -0.000 0.000 0.206 310 G C 0.328 175.186 174.900 -0.070 0.000 0.995 310 G CA -0.304 44.827 45.100 0.053 0.000 0.651 310 G HN 0.916 nan 8.290 nan 0.000 0.511 311 G N -2.133 106.337 108.800 -0.550 0.000 2.356 311 G HA2 0.626 4.586 3.960 -0.000 0.000 0.281 311 G HA3 0.626 4.586 3.960 -0.000 0.000 0.281 311 G C -1.542 172.928 174.900 -0.717 0.000 1.246 311 G CA 0.476 45.262 45.100 -0.524 0.000 0.889 311 G HN 1.574 nan 8.290 nan 0.000 0.486 312 V N -1.031 118.721 119.914 -0.270 0.000 3.087 312 V HA 0.822 4.942 4.120 -0.000 0.000 0.306 312 V C -1.237 175.016 176.094 0.264 0.000 1.187 312 V CA -0.489 61.824 62.300 0.022 0.000 0.999 312 V CB 1.905 33.766 31.823 0.063 0.000 1.049 312 V HN 1.588 nan 8.190 nan 0.000 0.431 313 V N 7.043 127.132 119.914 0.293 0.000 2.789 313 V HA 0.769 4.889 4.120 -0.000 0.000 0.311 313 V C -0.814 175.386 176.094 0.177 0.000 1.073 313 V CA -0.514 61.932 62.300 0.244 0.000 0.921 313 V CB 1.887 33.853 31.823 0.238 0.000 1.009 313 V HN 1.014 nan 8.190 nan 0.000 0.426 314 M N 6.187 125.872 119.600 0.141 0.000 2.327 314 M HA 0.875 5.355 4.480 -0.000 0.000 0.298 314 M C -1.054 175.301 176.300 0.093 0.000 1.065 314 M CA -0.366 55.007 55.300 0.120 0.000 0.916 314 M CB 1.807 34.481 32.600 0.124 0.000 1.630 314 M HN 0.937 nan 8.290 nan 0.000 0.442 315 A N 2.983 125.855 122.820 0.086 0.000 2.498 315 A HA 0.987 5.307 4.320 -0.000 0.000 0.298 315 A C -0.837 176.785 177.584 0.063 0.000 1.075 315 A CA -0.498 51.580 52.037 0.068 0.000 0.714 315 A CB 1.928 20.971 19.000 0.072 0.000 1.299 315 A HN 0.947 nan 8.150 nan 0.000 0.407 316 G N 0.745 109.573 108.800 0.047 0.000 2.659 316 G HA2 0.567 4.527 3.960 -0.000 0.000 0.296 316 G HA3 0.567 4.527 3.960 -0.000 0.000 0.296 316 G C -0.980 173.943 174.900 0.039 0.000 1.369 316 G CA -0.305 44.821 45.100 0.043 0.000 0.937 316 G HN 0.898 nan 8.290 nan 0.000 0.485 317 D N -0.169 120.254 120.400 0.037 0.000 2.384 317 D HA 0.167 4.807 4.640 -0.000 0.000 0.244 317 D C 0.185 176.495 176.300 0.016 0.000 1.251 317 D CA -0.477 53.541 54.000 0.029 0.000 0.961 317 D CB 1.248 42.062 40.800 0.023 0.000 1.116 317 D HN 0.229 nan 8.370 nan 0.000 0.484 318 R N -0.398 120.104 120.500 0.004 0.000 2.472 318 R HA 0.162 4.501 4.340 -0.000 0.000 0.279 318 R C 0.667 176.964 176.300 -0.006 0.000 0.953 318 R CA -0.402 55.697 56.100 -0.003 0.000 1.088 318 R CB -0.161 30.129 30.300 -0.016 0.000 1.197 318 R HN 0.479 nan 8.270 nan 0.000 0.536 319 R N 1.421 121.918 120.500 -0.005 0.000 2.532 319 R HA 0.311 4.651 4.340 -0.000 0.000 0.272 319 R C -0.592 175.710 176.300 0.003 0.000 1.032 319 R CA -0.048 56.048 56.100 -0.007 0.000 1.089 319 R CB 0.972 31.264 30.300 -0.014 0.000 1.098 319 R HN 0.081 nan 8.270 nan 0.000 0.526 320 S N 0.702 116.404 115.700 0.002 0.000 2.548 320 S HA 0.444 4.914 4.470 -0.000 0.000 0.276 320 S C -0.977 173.625 174.600 0.003 0.000 1.129 320 S CA -0.776 57.428 58.200 0.007 0.000 0.931 320 S CB 1.865 65.073 63.200 0.013 0.000 1.068 320 S HN 0.706 nan 8.310 nan 0.000 0.480 321 T N -0.183 114.373 114.554 0.003 0.000 2.893 321 T HA 0.657 5.007 4.350 -0.000 0.000 0.291 321 T C -0.797 173.904 174.700 0.003 0.000 1.028 321 T CA -0.637 61.464 62.100 0.001 0.000 0.995 321 T CB 1.759 70.627 68.868 0.000 0.000 1.051 321 T HN 0.611 nan 8.240 nan 0.000 0.470 322 Q N 1.232 121.033 119.800 0.001 0.000 2.644 322 Q HA 0.538 4.877 4.340 -0.000 0.000 0.245 322 Q C 0.921 176.922 176.000 0.001 0.000 1.064 322 Q CA 0.907 56.711 55.803 0.002 0.000 0.860 322 Q CB -0.008 28.731 28.738 0.002 0.000 1.145 322 Q HN 1.327 nan 8.270 nan 0.000 0.515 323 G N 2.759 111.560 108.800 0.002 0.000 2.609 323 G HA2 -0.380 3.580 3.960 -0.000 0.000 0.288 323 G HA3 -0.380 3.580 3.960 -0.000 0.000 0.288 323 G C 0.672 175.573 174.900 0.001 0.000 1.211 323 G CA 0.309 45.410 45.100 0.001 0.000 0.963 323 G HN 0.529 nan 8.290 nan 0.000 0.541 324 N N 0.746 119.445 118.700 -0.001 0.000 2.322 324 N HA 0.277 5.017 4.740 -0.000 0.000 0.181 324 N C 0.996 176.503 175.510 -0.005 0.000 1.088 324 N CA 0.309 53.357 53.050 -0.003 0.000 0.885 324 N CB 0.072 38.557 38.487 -0.003 0.000 1.013 324 N HN 0.557 nan 8.380 nan 0.000 0.472 325 M N 0.970 120.567 119.600 -0.004 0.000 2.217 325 M HA 0.245 4.725 4.480 -0.000 0.000 0.354 325 M C 0.004 176.301 176.300 -0.006 0.000 1.225 325 M CA -0.058 55.239 55.300 -0.005 0.000 1.137 325 M CB 1.390 33.988 32.600 -0.004 0.000 1.576 325 M HN -0.167 nan 8.290 nan 0.000 0.461 326 I N 2.482 123.046 120.570 -0.009 0.000 2.436 326 I HA -0.007 4.163 4.170 -0.000 0.000 0.289 326 I C 1.043 177.156 176.117 -0.007 0.000 1.083 326 I CA 0.117 61.411 61.300 -0.010 0.000 1.372 326 I CB 0.825 38.815 38.000 -0.016 0.000 1.408 326 I HN 0.845 nan 8.210 nan 0.000 0.516 327 S N 3.468 119.166 115.700 -0.004 0.000 2.511 327 S HA 0.332 4.802 4.470 -0.000 0.000 0.214 327 S C 0.610 175.210 174.600 0.001 0.000 0.997 327 S CA -0.088 58.112 58.200 -0.000 0.000 0.908 327 S CB 0.627 63.829 63.200 0.003 0.000 0.803 327 S HN 0.710 nan 8.310 nan 0.000 0.504 328 G N 0.041 108.840 108.800 -0.001 0.000 2.733 328 G HA2 0.607 4.567 3.960 -0.000 0.000 0.297 328 G HA3 0.607 4.567 3.960 -0.000 0.000 0.297 328 G C -0.384 174.512 174.900 -0.007 0.000 1.422 328 G CA -0.900 44.200 45.100 0.001 0.000 0.942 328 G HN 0.096 nan 8.290 nan 0.000 0.510 329 R N -0.149 120.345 120.500 -0.010 0.000 2.513 329 R HA 0.181 4.521 4.340 -0.000 0.000 0.245 329 R C -0.014 176.272 176.300 -0.023 0.000 0.908 329 R CA -0.104 55.982 56.100 -0.023 0.000 1.023 329 R CB 1.107 31.388 30.300 -0.032 0.000 1.338 329 R HN 0.454 nan 8.270 nan 0.000 0.575 330 D N 0.999 121.395 120.400 -0.007 0.000 2.462 330 D HA 0.079 4.719 4.640 -0.000 0.000 0.221 330 D C -0.208 176.101 176.300 0.014 0.000 1.173 330 D CA 0.142 54.142 54.000 0.001 0.000 0.831 330 D CB 1.141 41.947 40.800 0.009 0.000 1.001 330 D HN -0.118 nan 8.370 nan 0.000 0.499 331 V N 1.882 121.805 119.914 0.016 0.000 2.458 331 V HA -0.049 4.070 4.120 -0.000 0.000 0.287 331 V C 0.913 177.021 176.094 0.024 0.000 1.009 331 V CA 0.231 62.550 62.300 0.033 0.000 1.091 331 V CB 0.148 31.991 31.823 0.033 0.000 0.960 331 V HN -0.001 nan 8.190 nan 0.000 0.476 332 R N 4.754 125.275 120.500 0.036 0.000 2.202 332 R HA 0.311 4.651 4.340 -0.000 0.000 0.334 332 R C 0.695 176.994 176.300 -0.001 0.000 1.036 332 R CA -0.365 55.704 56.100 -0.052 0.000 0.878 332 R CB 0.519 30.742 30.300 -0.128 0.000 1.067 332 R HN 0.685 nan 8.270 nan 0.000 0.457 333 K N 2.265 122.644 120.400 -0.034 0.000 2.360 333 K HA 0.157 4.477 4.320 -0.000 0.000 0.196 333 K C -0.298 176.335 176.600 0.055 0.000 1.049 333 K CA 0.100 56.426 56.287 0.066 0.000 1.049 333 K CB 1.233 33.767 32.500 0.055 0.000 0.881 333 K HN 0.252 nan 8.250 nan 0.000 0.542 334 V N 2.013 121.851 119.914 -0.126 0.000 2.384 334 V HA 0.332 4.451 4.120 -0.000 0.000 0.287 334 V C -1.124 174.805 176.094 -0.274 0.000 1.020 334 V CA -0.753 61.504 62.300 -0.073 0.000 0.850 334 V CB 0.552 32.356 31.823 -0.030 0.000 0.987 334 V HN 0.051 nan 8.190 nan 0.000 0.436 335 Y N 3.421 123.782 120.300 0.101 0.000 2.477 335 Y HA 0.576 5.126 4.550 -0.000 0.000 0.347 335 Y C 0.175 176.141 175.900 0.111 0.000 0.981 335 Y CA -0.850 57.309 58.100 0.098 0.000 1.033 335 Y CB 1.937 40.457 38.460 0.101 0.000 1.245 335 Y HN 0.462 nan 8.280 nan 0.000 0.455 336 I N 2.448 123.164 120.570 0.242 0.000 2.471 336 I HA 0.033 4.203 4.170 -0.000 0.000 0.286 336 I C 0.961 177.188 176.117 0.183 0.000 1.079 336 I CA 0.395 61.800 61.300 0.174 0.000 1.398 336 I CB 1.060 39.124 38.000 0.107 0.000 1.403 336 I HN 0.866 nan 8.210 nan 0.000 0.530 337 T N 0.196 114.856 114.554 0.177 0.000 3.015 337 T HA 0.132 4.481 4.350 -0.000 0.000 0.250 337 T C 0.146 174.864 174.700 0.031 0.000 1.057 337 T CA -0.021 62.158 62.100 0.133 0.000 1.066 337 T CB 0.060 69.074 68.868 0.243 0.000 0.959 337 T HN 0.739 nan 8.240 nan 0.000 0.488 338 D N -0.453 119.975 120.400 0.047 0.000 2.779 338 D HA 0.129 4.769 4.640 -0.000 0.000 0.331 338 D C -0.448 175.855 176.300 0.005 0.000 1.331 338 D CA -0.550 53.460 54.000 0.017 0.000 0.866 338 D CB 0.219 41.021 40.800 0.003 0.000 1.409 338 D HN -0.200 nan 8.370 nan 0.000 0.486 339 D N -1.099 119.277 120.400 -0.040 0.000 2.221 339 D HA -0.124 4.516 4.640 -0.000 0.000 0.204 339 D C 0.311 176.322 176.300 -0.483 0.000 0.982 339 D CA 1.451 55.303 54.000 -0.247 0.000 0.857 339 D CB 0.163 40.794 40.800 -0.282 0.000 0.934 339 D HN 0.344 nan 8.370 nan 0.000 0.475 340 Y N -0.611 119.747 120.300 0.096 0.000 2.675 340 Y HA 0.149 4.699 4.550 -0.000 0.000 0.248 340 Y C 0.404 176.425 175.900 0.202 0.000 1.161 340 Y CA -0.364 57.819 58.100 0.139 0.000 1.203 340 Y CB 0.755 39.314 38.460 0.164 0.000 1.262 340 Y HN -0.199 nan 8.280 nan 0.000 0.544 341 T N -1.704 113.016 114.554 0.277 0.000 2.900 341 T HA 0.924 5.274 4.350 -0.000 0.000 0.303 341 T C -0.755 174.094 174.700 0.248 0.000 1.142 341 T CA -0.872 61.412 62.100 0.307 0.000 1.007 341 T CB 2.295 71.377 68.868 0.356 0.000 1.156 341 T HN 0.069 nan 8.240 nan 0.000 0.490 342 A N 1.496 124.476 122.820 0.267 0.000 2.515 342 A HA 0.910 5.229 4.320 -0.000 0.000 0.298 342 A C -0.083 177.657 177.584 0.260 0.000 1.059 342 A CA -0.828 51.353 52.037 0.241 0.000 0.698 342 A CB 1.583 20.694 19.000 0.184 0.000 1.289 342 A HN 1.473 nan 8.150 nan 0.000 0.404 343 T N -0.896 113.821 114.554 0.271 0.000 2.887 343 T HA 0.822 5.172 4.350 -0.000 0.000 0.288 343 T C -0.023 174.806 174.700 0.214 0.000 1.021 343 T CA -0.212 62.035 62.100 0.245 0.000 1.000 343 T CB 1.900 70.940 68.868 0.286 0.000 1.034 343 T HN 1.711 nan 8.240 nan 0.000 0.467 344 G N 1.672 110.562 108.800 0.150 0.000 2.687 344 G HA2 0.657 4.617 3.960 -0.000 0.000 0.301 344 G HA3 0.657 4.617 3.960 -0.000 0.000 0.301 344 G C -1.194 173.738 174.900 0.053 0.000 1.416 344 G CA -0.848 44.321 45.100 0.115 0.000 1.005 344 G HN 0.853 nan 8.290 nan 0.000 0.509 345 I N 1.694 122.288 120.570 0.039 0.000 2.498 345 I HA 0.400 4.570 4.170 -0.000 0.000 0.290 345 I C 0.356 176.471 176.117 -0.002 0.000 1.032 345 I CA -1.015 60.262 61.300 -0.039 0.000 1.073 345 I CB 2.321 40.256 38.000 -0.108 0.000 1.251 345 I HN 0.590 nan 8.210 nan 0.000 0.426 346 A N 5.360 128.171 122.820 -0.014 0.000 3.056 346 A HA 0.681 5.000 4.320 -0.000 0.000 0.274 346 A C 0.445 178.025 177.584 -0.006 0.000 1.661 346 A CA -0.044 51.995 52.037 0.004 0.000 1.363 346 A CB -0.557 18.449 19.000 0.010 0.000 1.139 346 A HN 0.957 nan 8.150 nan 0.000 0.598 347 G N -0.302 108.498 108.800 0.001 0.000 2.947 347 G HA2 0.596 4.556 3.960 -0.000 0.000 0.293 347 G HA3 0.596 4.556 3.960 -0.000 0.000 0.293 347 G C 0.056 174.968 174.900 0.019 0.000 1.243 347 G CA 0.264 45.364 45.100 -0.001 0.000 0.802 347 G HN 0.719 nan 8.290 nan 0.000 0.560 348 T N -1.719 112.847 114.554 0.020 0.000 2.813 348 T HA 0.475 4.825 4.350 -0.000 0.000 0.297 348 T C 1.817 176.549 174.700 0.053 0.000 1.036 348 T CA 0.817 62.936 62.100 0.031 0.000 1.044 348 T CB 1.289 70.171 68.868 0.024 0.000 0.993 348 T HN 1.322 nan 8.240 nan 0.000 0.535 349 A N 1.326 124.183 122.820 0.062 0.000 1.917 349 A HA 0.084 4.404 4.320 -0.000 0.000 0.219 349 A C 2.647 180.284 177.584 0.088 0.000 1.182 349 A CA 2.075 54.169 52.037 0.095 0.000 0.633 349 A CB -1.571 17.479 19.000 0.083 0.000 0.819 349 A HN 1.251 nan 8.150 nan 0.000 0.448 350 A N -0.753 122.099 122.820 0.054 0.000 1.873 350 A HA 0.034 4.354 4.320 -0.000 0.000 0.215 350 A C 2.222 179.830 177.584 0.039 0.000 1.186 350 A CA 1.694 53.752 52.037 0.036 0.000 0.616 350 A CB -0.929 18.086 19.000 0.025 0.000 0.823 350 A HN 0.408 nan 8.150 nan 0.000 0.442 351 V N -0.060 119.880 119.914 0.044 0.000 2.407 351 V HA -0.239 3.881 4.120 -0.000 0.000 0.248 351 V C 3.023 179.164 176.094 0.079 0.000 1.055 351 V CA 1.899 64.229 62.300 0.050 0.000 1.049 351 V CB -1.187 30.645 31.823 0.015 0.000 0.662 351 V HN 0.617 nan 8.190 nan 0.000 0.455 352 A N -0.591 122.282 122.820 0.089 0.000 1.873 352 A HA -0.163 4.157 4.320 -0.000 0.000 0.215 352 A C 2.452 180.100 177.584 0.106 0.000 1.186 352 A CA 2.055 54.183 52.037 0.153 0.000 0.616 352 A CB -0.749 18.390 19.000 0.232 0.000 0.823 352 A HN 0.313 nan 8.150 nan 0.000 0.442 353 V N -0.027 119.870 119.914 -0.028 0.000 2.379 353 V HA -0.138 3.982 4.120 -0.000 0.000 0.245 353 V C 2.406 178.380 176.094 -0.200 0.000 1.044 353 V CA 2.383 64.461 62.300 -0.370 0.000 1.036 353 V CB -0.546 31.085 31.823 -0.319 0.000 0.664 353 V HN 0.540 nan 8.190 nan 0.000 0.453 354 E N -0.409 119.758 120.200 -0.054 0.000 2.106 354 E HA -0.197 4.153 4.350 -0.000 0.000 0.192 354 E C 1.894 178.503 176.600 0.015 0.000 0.984 354 E CA 1.489 57.876 56.400 -0.021 0.000 0.806 354 E CB -0.506 29.199 29.700 0.009 0.000 0.750 354 E HN 0.696 nan 8.360 nan 0.000 0.458 355 F N 1.407 121.319 119.950 -0.064 0.000 2.084 355 F HA -0.129 4.398 4.527 -0.000 0.000 0.296 355 F C 2.283 178.078 175.800 -0.009 0.000 1.111 355 F CA 1.469 59.442 58.000 -0.044 0.000 1.224 355 F CB -0.347 38.621 39.000 -0.053 0.000 0.991 355 F HN 0.008 nan 8.300 nan 0.000 0.471 356 A N 0.362 123.282 122.820 0.167 0.000 1.908 356 A HA -0.263 4.056 4.320 -0.000 0.000 0.218 356 A C 2.341 179.933 177.584 0.013 0.000 1.181 356 A CA 1.991 54.103 52.037 0.125 0.000 0.627 356 A CB -0.927 18.103 19.000 0.050 0.000 0.818 356 A HN 0.468 nan 8.150 nan 0.000 0.445 357 R N -1.040 119.409 120.500 -0.085 0.000 2.073 357 R HA -0.122 4.218 4.340 -0.000 0.000 0.234 357 R C 2.049 178.298 176.300 -0.084 0.000 1.134 357 R CA 1.695 57.740 56.100 -0.092 0.000 0.952 357 R CB -0.386 29.847 30.300 -0.113 0.000 0.850 357 R HN 0.433 nan 8.270 nan 0.000 0.433 358 L N 0.018 121.171 121.223 -0.117 0.000 2.093 358 L HA -0.148 4.192 4.340 -0.000 0.000 0.208 358 L C 1.929 178.729 176.870 -0.118 0.000 1.085 358 L CA 1.651 56.405 54.840 -0.142 0.000 0.755 358 L CB -0.722 41.215 42.059 -0.204 0.000 0.904 358 L HN 0.229 nan 8.230 nan 0.000 0.435 359 Y N -0.001 120.126 120.300 -0.288 0.000 2.263 359 Y HA -0.035 4.515 4.550 -0.000 0.000 0.292 359 Y C 2.363 178.198 175.900 -0.108 0.000 1.130 359 Y CA 1.201 59.160 58.100 -0.235 0.000 1.179 359 Y CB -0.581 37.728 38.460 -0.252 0.000 0.998 359 Y HN 0.211 nan 8.280 nan 0.000 0.532 360 A N -0.777 121.969 122.820 -0.124 0.000 1.933 360 A HA -0.120 4.200 4.320 -0.000 0.000 0.218 360 A C 2.354 179.860 177.584 -0.130 0.000 1.175 360 A CA 1.857 53.802 52.037 -0.153 0.000 0.628 360 A CB -1.245 17.727 19.000 -0.046 0.000 0.814 360 A HN 0.304 nan 8.150 nan 0.000 0.444 361 V N -0.151 119.704 119.914 -0.097 0.000 2.358 361 V HA -0.250 3.869 4.120 -0.000 0.000 0.246 361 V C 2.519 178.580 176.094 -0.055 0.000 1.047 361 V CA 2.369 64.630 62.300 -0.066 0.000 1.035 361 V CB -0.596 31.182 31.823 -0.076 0.000 0.658 361 V HN 0.791 nan 8.190 nan 0.000 0.452 362 E N 0.031 120.169 120.200 -0.104 0.000 2.106 362 E HA -0.175 4.175 4.350 -0.000 0.000 0.192 362 E C 2.137 178.713 176.600 -0.041 0.000 0.984 362 E CA 1.211 57.569 56.400 -0.069 0.000 0.806 362 E CB -0.130 29.521 29.700 -0.081 0.000 0.750 362 E HN 0.566 nan 8.360 nan 0.000 0.458 363 L N 0.235 121.346 121.223 -0.188 0.000 2.109 363 L HA -0.080 4.260 4.340 -0.000 0.000 0.207 363 L C 2.597 179.465 176.870 -0.003 0.000 1.086 363 L CA 1.298 56.039 54.840 -0.165 0.000 0.760 363 L CB -0.323 41.534 42.059 -0.336 0.000 0.910 363 L HN 0.233 nan 8.230 nan 0.000 0.437 364 E N -0.846 119.353 120.200 -0.002 0.000 2.216 364 E HA -0.226 4.124 4.350 -0.000 0.000 0.192 364 E C 2.166 178.815 176.600 0.082 0.000 0.988 364 E CA 0.391 56.813 56.400 0.037 0.000 0.834 364 E CB 0.091 29.800 29.700 0.014 0.000 0.772 364 E HN 0.449 nan 8.360 nan 0.000 0.479 365 H N -0.714 118.358 119.070 0.003 0.000 2.353 365 H HA -0.191 4.365 4.556 -0.000 0.000 0.300 365 H C 1.866 177.211 175.328 0.028 0.000 1.090 365 H CA 1.796 57.848 56.048 0.007 0.000 1.327 365 H CB -0.076 29.688 29.762 0.003 0.000 1.383 365 H HN 0.304 nan 8.280 nan 0.000 0.508 366 Y N 1.545 121.846 120.300 0.001 0.000 2.200 366 Y HA -0.178 4.372 4.550 -0.000 0.000 0.290 366 Y C 2.786 178.645 175.900 -0.070 0.000 1.137 366 Y CA 1.978 60.047 58.100 -0.050 0.000 1.163 366 Y CB -0.211 38.241 38.460 -0.013 0.000 0.988 366 Y HN 0.267 nan 8.280 nan 0.000 0.518 367 E N 0.191 120.465 120.200 0.123 0.000 2.110 367 E HA -0.236 4.114 4.350 -0.000 0.000 0.193 367 E C 1.982 178.541 176.600 -0.069 0.000 0.988 367 E CA 1.466 57.898 56.400 0.053 0.000 0.804 367 E CB -0.026 29.727 29.700 0.088 0.000 0.745 367 E HN 0.501 nan 8.360 nan 0.000 0.458 368 K N -0.013 120.331 120.400 -0.093 0.000 2.103 368 K HA -0.057 4.263 4.320 -0.000 0.000 0.204 368 K C 2.247 178.739 176.600 -0.180 0.000 1.052 368 K CA 0.706 56.924 56.287 -0.115 0.000 0.945 368 K CB 0.048 32.490 32.500 -0.097 0.000 0.722 368 K HN 0.203 nan 8.250 nan 0.000 0.443 369 L N 0.856 121.910 121.223 -0.282 0.000 2.072 369 L HA -0.118 4.221 4.340 -0.000 0.000 0.205 369 L C 1.821 178.508 176.870 -0.305 0.000 1.079 369 L CA 1.032 55.684 54.840 -0.314 0.000 0.752 369 L CB -0.052 41.762 42.059 -0.408 0.000 0.906 369 L HN 0.133 nan 8.230 nan 0.000 0.436 370 E N -0.682 119.267 120.200 -0.419 0.000 2.472 370 E HA 0.108 4.458 4.350 -0.000 0.000 0.196 370 E C 1.565 178.045 176.600 -0.199 0.000 1.033 370 E CA 0.787 56.962 56.400 -0.376 0.000 0.886 370 E CB 0.764 30.064 29.700 -0.667 0.000 0.944 370 E HN 0.455 nan 8.360 nan 0.000 0.492 371 G N 1.179 109.892 108.800 -0.146 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 0.539 175.434 174.900 -0.008 0.000 1.012 371 G CA 0.587 45.649 45.100 -0.063 0.000 0.618 371 G HN 0.328 nan 8.290 nan 0.000 0.521 372 V N -2.262 117.662 119.914 0.017 0.000 2.914 372 V HA 0.919 5.039 4.120 -0.000 0.000 0.314 372 V C -2.345 173.871 176.094 0.204 0.000 1.084 372 V CA -2.172 60.189 62.300 0.102 0.000 0.963 372 V CB 2.268 34.155 31.823 0.107 0.000 1.025 372 V HN 0.178 nan 8.190 nan 0.000 0.432 373 P HA 0.377 nan 4.420 nan 0.000 0.276 373 P C -0.300 177.118 177.300 0.196 0.000 1.252 373 P CA -0.487 62.747 63.100 0.224 0.000 0.802 373 P CB 1.102 32.901 31.700 0.165 0.000 1.035 374 L N 0.755 121.973 121.223 -0.008 0.000 2.473 374 L HA 0.110 4.450 4.340 -0.000 0.000 0.268 374 L C 1.628 178.466 176.870 -0.053 0.000 1.215 374 L CA 0.136 54.827 54.840 -0.249 0.000 0.823 374 L CB -0.050 41.722 42.059 -0.478 0.000 1.099 374 L HN 0.516 nan 8.230 nan 0.000 0.483 375 T N -1.657 112.867 114.554 -0.050 0.000 2.813 375 T HA 0.037 4.387 4.350 -0.000 0.000 0.297 375 T C 0.920 175.628 174.700 0.014 0.000 1.036 375 T CA -0.296 61.836 62.100 0.054 0.000 1.044 375 T CB 0.435 69.322 68.868 0.032 0.000 0.993 375 T HN 0.419 nan 8.240 nan 0.000 0.535 376 F N 1.530 121.478 119.950 -0.003 0.000 2.126 376 F HA -0.013 4.514 4.527 -0.000 0.000 0.299 376 F C 2.628 178.385 175.800 -0.071 0.000 1.096 376 F CA 1.780 59.765 58.000 -0.025 0.000 1.255 376 F CB -0.993 37.990 39.000 -0.028 0.000 0.997 376 F HN 0.773 nan 8.300 nan 0.000 0.479 377 A N -0.079 122.687 122.820 -0.089 0.000 1.933 377 A HA -0.085 4.235 4.320 -0.000 0.000 0.218 377 A C 2.494 179.905 177.584 -0.288 0.000 1.175 377 A CA 1.704 53.625 52.037 -0.194 0.000 0.628 377 A CB -1.731 17.219 19.000 -0.083 0.000 0.814 377 A HN 0.481 nan 8.150 nan 0.000 0.444 378 G N -0.559 108.100 108.800 -0.235 0.000 2.421 378 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.217 378 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.217 378 G C 1.647 176.382 174.900 -0.276 0.000 1.143 378 G CA 0.936 45.886 45.100 -0.250 0.000 0.784 378 G HN 0.573 nan 8.290 nan 0.000 0.541 379 K N -0.133 120.076 120.400 -0.319 0.000 2.097 379 K HA 0.079 4.399 4.320 -0.000 0.000 0.205 379 K C 2.346 178.829 176.600 -0.195 0.000 1.050 379 K CA 0.757 56.898 56.287 -0.244 0.000 0.938 379 K CB -0.166 32.140 32.500 -0.324 0.000 0.718 379 K HN 0.330 nan 8.250 nan 0.000 0.442 380 I N 1.144 121.457 120.570 -0.428 0.000 2.353 380 I HA -0.240 3.930 4.170 -0.000 0.000 0.248 380 I C 2.185 178.096 176.117 -0.345 0.000 1.119 380 I CA 0.815 61.866 61.300 -0.416 0.000 1.417 380 I CB -0.294 37.304 38.000 -0.670 0.000 1.078 380 I HN 0.163 nan 8.210 nan 0.000 0.421 381 N N 1.148 119.636 118.700 -0.353 0.000 2.120 381 N HA -0.175 4.565 4.740 -0.000 0.000 0.188 381 N C 1.982 177.433 175.510 -0.099 0.000 1.024 381 N CA 1.430 54.335 53.050 -0.240 0.000 0.852 381 N CB 0.010 38.378 38.487 -0.197 0.000 1.003 381 N HN 0.074 nan 8.380 nan 0.000 0.424 382 R N -0.058 120.401 120.500 -0.067 0.000 2.092 382 R HA -0.067 4.273 4.340 -0.000 0.000 0.231 382 R C 1.965 178.293 176.300 0.046 0.000 1.119 382 R CA 0.536 56.643 56.100 0.011 0.000 0.970 382 R CB -0.985 29.337 30.300 0.036 0.000 0.864 382 R HN 0.315 nan 8.270 nan 0.000 0.440 383 L N 0.823 122.063 121.223 0.028 0.000 2.056 383 L HA -0.030 4.310 4.340 -0.000 0.000 0.207 383 L C 2.236 179.070 176.870 -0.060 0.000 1.078 383 L CA 1.866 56.611 54.840 -0.157 0.000 0.749 383 L CB -0.666 41.223 42.059 -0.283 0.000 0.901 383 L HN 0.111 nan 8.230 nan 0.000 0.433 384 A N -0.443 122.439 122.820 0.104 0.000 1.933 384 A HA -0.162 4.158 4.320 -0.000 0.000 0.218 384 A C 2.253 179.908 177.584 0.117 0.000 1.175 384 A CA 1.990 54.179 52.037 0.252 0.000 0.628 384 A CB -0.839 18.337 19.000 0.294 0.000 0.814 384 A HN 0.500 nan 8.150 nan 0.000 0.444 385 I N -1.264 119.338 120.570 0.054 0.000 2.394 385 I HA -0.231 3.938 4.170 -0.000 0.000 0.251 385 I C 2.679 178.803 176.117 0.010 0.000 1.136 385 I CA 1.322 62.644 61.300 0.036 0.000 1.425 385 I CB -0.174 37.839 38.000 0.020 0.000 1.079 385 I HN 0.372 nan 8.210 nan 0.000 0.425 386 M N -0.148 119.438 119.600 -0.023 0.000 2.200 386 M HA -0.146 4.334 4.480 -0.000 0.000 0.265 386 M C 2.227 178.530 176.300 0.005 0.000 1.066 386 M CA 1.412 56.677 55.300 -0.059 0.000 1.127 386 M CB 0.142 32.633 32.600 -0.181 0.000 1.379 386 M HN 0.046 nan 8.290 nan 0.000 0.420 387 V N -0.002 119.907 119.914 -0.007 0.000 2.379 387 V HA -0.219 3.901 4.120 -0.000 0.000 0.245 387 V C 2.150 178.242 176.094 -0.004 0.000 1.044 387 V CA 1.656 63.928 62.300 -0.046 0.000 1.036 387 V CB -0.684 30.907 31.823 -0.387 0.000 0.664 387 V HN 0.440 nan 8.190 nan 0.000 0.453 388 R N 0.135 120.654 120.500 0.032 0.000 2.148 388 R HA -0.048 4.292 4.340 -0.000 0.000 0.227 388 R C 2.343 178.664 176.300 0.035 0.000 1.103 388 R CA 1.164 57.296 56.100 0.052 0.000 0.983 388 R CB -0.533 29.816 30.300 0.081 0.000 0.874 388 R HN 0.587 nan 8.270 nan 0.000 0.451 389 G N 0.633 109.449 108.800 0.027 0.000 2.430 389 G HA2 -0.177 3.782 3.960 -0.000 0.000 0.216 389 G HA3 -0.177 3.782 3.960 -0.000 0.000 0.216 389 G C 1.199 176.111 174.900 0.020 0.000 1.146 389 G CA 0.213 45.324 45.100 0.018 0.000 0.793 389 G HN 0.216 nan 8.290 nan 0.000 0.537 390 N N 0.066 118.784 118.700 0.031 0.000 2.376 390 N HA 0.023 4.762 4.740 -0.000 0.000 0.177 390 N C 1.769 177.292 175.510 0.021 0.000 1.024 390 N CA 0.275 53.347 53.050 0.036 0.000 0.893 390 N CB -0.006 38.528 38.487 0.078 0.000 0.980 390 N HN 0.126 nan 8.380 nan 0.000 0.439 391 L N 0.455 121.688 121.223 0.016 0.000 2.395 391 L HA 0.150 4.490 4.340 -0.000 0.000 0.218 391 L C 0.944 177.822 176.870 0.013 0.000 1.130 391 L CA 0.345 55.191 54.840 0.011 0.000 0.826 391 L CB -0.499 41.568 42.059 0.013 0.000 0.941 391 L HN -0.010 nan 8.230 nan 0.000 0.451 401 L N 2.146 123.240 121.223 -0.215 0.000 2.287 401 L HA 0.412 4.752 4.340 -0.000 0.000 0.280 401 L C -2.077 174.697 176.870 -0.161 0.000 1.055 401 L CA -1.561 53.179 54.840 -0.166 0.000 0.863 401 L CB 0.823 42.870 42.059 -0.021 0.000 1.245 401 L HN 0.521 nan 8.230 nan 0.000 0.432 402 P HA 0.199 nan 4.420 nan 0.000 0.276 402 P C -1.069 176.307 177.300 0.128 0.000 1.252 402 P CA -0.594 62.406 63.100 -0.167 0.000 0.802 402 P CB 2.038 33.504 31.700 -0.390 0.000 1.035 403 L N 2.082 123.372 121.223 0.112 0.000 2.349 403 L HA 0.492 4.832 4.340 -0.000 0.000 0.278 403 L C -1.060 175.918 176.870 0.180 0.000 0.996 403 L CA -0.881 54.057 54.840 0.163 0.000 0.825 403 L CB 1.103 43.232 42.059 0.117 0.000 1.243 403 L HN 0.221 nan 8.230 nan 0.000 0.412 404 L N 5.129 126.487 121.223 0.224 0.000 2.307 404 L HA 0.931 5.271 4.340 -0.000 0.000 0.284 404 L C -0.642 176.378 176.870 0.251 0.000 1.023 404 L CA -0.039 54.946 54.840 0.242 0.000 0.810 404 L CB 1.569 43.784 42.059 0.261 0.000 1.231 404 L HN 0.764 nan 8.230 nan 0.000 0.423 405 A N 3.273 126.246 122.820 0.255 0.000 2.355 405 A HA 0.945 5.265 4.320 -0.000 0.000 0.317 405 A C -0.314 177.442 177.584 0.286 0.000 1.094 405 A CA 0.169 52.345 52.037 0.231 0.000 0.764 405 A CB 1.327 20.437 19.000 0.183 0.000 1.230 405 A HN 0.978 nan 8.150 nan 0.000 0.448 406 G N -0.576 108.371 108.800 0.245 0.000 2.721 406 G HA2 0.560 4.519 3.960 -0.000 0.000 0.296 406 G HA3 0.560 4.519 3.960 -0.000 0.000 0.296 406 G C -2.088 172.859 174.900 0.078 0.000 1.383 406 G CA -0.437 44.828 45.100 0.275 0.000 0.788 406 G HN 1.070 nan 8.290 nan 0.000 0.500 407 Y N 0.661 120.938 120.300 -0.038 0.000 2.332 407 Y HA 0.457 5.007 4.550 -0.000 0.000 0.325 407 Y C -1.158 174.587 175.900 -0.258 0.000 1.054 407 Y CA -0.901 57.109 58.100 -0.150 0.000 1.119 407 Y CB 2.152 40.624 38.460 0.020 0.000 1.168 407 Y HN 0.465 nan 8.280 nan 0.000 0.439 408 D N 5.892 125.901 120.400 -0.652 0.000 2.374 408 D HA 0.033 4.673 4.640 -0.000 0.000 0.240 408 D C 0.880 176.894 176.300 -0.477 0.000 1.229 408 D CA 0.287 54.014 54.000 -0.455 0.000 0.895 408 D CB 0.768 41.308 40.800 -0.434 0.000 1.046 408 D HN 0.769 nan 8.370 nan 0.000 0.498 409 I N 3.550 123.861 120.570 -0.431 0.000 2.700 409 I HA -0.190 3.980 4.170 -0.000 0.000 0.261 409 I C 1.178 177.048 176.117 -0.412 0.000 1.219 409 I CA 1.463 62.497 61.300 -0.444 0.000 1.463 409 I CB -0.173 37.409 38.000 -0.697 0.000 1.092 409 I HN 0.464 nan 8.210 nan 0.000 0.452 410 H N -0.333 118.669 119.070 -0.113 0.000 2.551 410 H HA 0.481 5.037 4.556 -0.000 0.000 0.271 410 H C 1.090 176.368 175.328 -0.084 0.000 0.984 410 H CA 0.128 56.134 56.048 -0.070 0.000 1.164 410 H CB 0.023 29.763 29.762 -0.035 0.000 1.437 410 H HN 0.303 nan 8.280 nan 0.000 0.550 411 A N 0.879 123.655 122.820 -0.072 0.000 2.445 411 A HA 0.110 4.430 4.320 -0.000 0.000 0.242 411 A C 1.699 179.245 177.584 -0.064 0.000 1.075 411 A CA 0.281 52.261 52.037 -0.095 0.000 0.777 411 A CB 0.261 19.137 19.000 -0.207 0.000 1.013 411 A HN 0.500 nan 8.150 nan 0.000 0.493 412 S N 0.609 116.282 115.700 -0.044 0.000 2.368 412 S HA -0.122 4.348 4.470 -0.000 0.000 0.224 412 S C 0.525 175.105 174.600 -0.034 0.000 1.029 412 S CA 1.422 59.606 58.200 -0.027 0.000 0.988 412 S CB -0.314 62.876 63.200 -0.018 0.000 0.838 412 S HN 0.782 nan 8.310 nan 0.000 0.462 413 D N 2.358 122.727 120.400 -0.053 0.000 2.412 413 D HA 0.460 5.100 4.640 -0.000 0.000 0.224 413 D C -2.092 174.165 176.300 -0.071 0.000 1.093 413 D CA -2.642 51.330 54.000 -0.046 0.000 0.850 413 D CB 1.658 42.435 40.800 -0.039 0.000 1.046 413 D HN -0.020 nan 8.370 nan 0.000 0.507 414 P HA -0.136 nan 4.420 nan 0.000 0.219 414 P C 1.191 178.506 177.300 0.024 0.000 1.146 414 P CA 0.785 63.885 63.100 0.001 0.000 0.808 414 P CB 0.328 32.069 31.700 0.069 0.000 0.779 415 Q N -0.576 119.228 119.800 0.006 0.000 2.172 415 Q HA -0.040 4.300 4.340 -0.000 0.000 0.200 415 Q C 1.735 177.715 176.000 -0.034 0.000 0.964 415 Q CA 1.732 57.542 55.803 0.011 0.000 0.855 415 Q CB -0.526 28.221 28.738 0.015 0.000 0.918 415 Q HN 0.365 nan 8.270 nan 0.000 0.444 416 S N -1.378 114.278 115.700 -0.074 0.000 2.568 416 S HA 0.381 4.851 4.470 -0.000 0.000 0.232 416 S C 1.485 175.965 174.600 -0.200 0.000 0.975 416 S CA 0.227 58.365 58.200 -0.103 0.000 0.949 416 S CB 0.574 63.732 63.200 -0.071 0.000 0.829 416 S HN 0.230 nan 8.310 nan 0.000 0.479 417 A N 1.406 124.036 122.820 -0.317 0.000 2.216 417 A HA 0.425 4.745 4.320 -0.000 0.000 0.214 417 A C 1.377 178.563 177.584 -0.663 0.000 1.160 417 A CA 0.466 52.139 52.037 -0.608 0.000 0.725 417 A CB -1.079 17.300 19.000 -1.035 0.000 0.784 417 A HN 0.670 nan 8.150 nan 0.000 0.472 418 G N 0.011 108.587 108.800 -0.372 0.000 2.441 418 G HA2 0.451 4.410 3.960 -0.000 0.000 0.243 418 G HA3 0.451 4.410 3.960 -0.000 0.000 0.243 418 G C -0.087 174.661 174.900 -0.253 0.000 1.281 418 G CA -0.414 44.552 45.100 -0.223 0.000 0.854 418 G HN 0.286 nan 8.290 nan 0.000 0.560 419 R N 1.114 121.464 120.500 -0.251 0.000 2.673 419 R HA 0.485 4.824 4.340 -0.000 0.000 0.281 419 R C -1.053 175.233 176.300 -0.022 0.000 0.991 419 R CA -0.760 55.197 56.100 -0.239 0.000 0.896 419 R CB 2.270 32.167 30.300 -0.673 0.000 1.201 419 R HN 0.475 nan 8.270 nan 0.000 0.457 420 I N 1.909 122.503 120.570 0.041 0.000 2.478 420 I HA 0.390 4.560 4.170 -0.000 0.000 0.287 420 I C -0.619 175.570 176.117 0.121 0.000 1.042 420 I CA -1.010 60.349 61.300 0.097 0.000 1.067 420 I CB 2.403 40.437 38.000 0.056 0.000 1.233 420 I HN 0.085 nan 8.210 nan 0.000 0.431 421 V N 4.741 124.753 119.914 0.163 0.000 2.588 421 V HA 0.591 4.711 4.120 -0.000 0.000 0.304 421 V C -0.063 176.079 176.094 0.080 0.000 1.042 421 V CA -0.462 61.910 62.300 0.120 0.000 0.877 421 V CB 1.926 33.838 31.823 0.149 0.000 0.996 421 V HN 0.868 nan 8.190 nan 0.000 0.425 422 S N 3.588 119.270 115.700 -0.030 0.000 2.677 422 S HA 0.886 5.356 4.470 -0.000 0.000 0.304 422 S C -1.147 173.332 174.600 -0.203 0.000 1.108 422 S CA -0.691 57.520 58.200 0.017 0.000 0.944 422 S CB 2.025 65.239 63.200 0.023 0.000 1.127 422 S HN 0.319 nan 8.310 nan 0.000 0.511 423 F N 0.945 120.918 119.950 0.038 0.000 2.540 423 F HA 0.438 4.965 4.527 -0.000 0.000 0.317 423 F C 0.015 175.816 175.800 0.001 0.000 1.104 423 F CA -0.690 57.331 58.000 0.035 0.000 0.913 423 F CB 1.842 40.856 39.000 0.023 0.000 1.170 423 F HN 0.782 nan 8.300 nan 0.000 0.450 424 D N 1.312 121.787 120.400 0.125 0.000 2.451 424 D HA 0.444 5.084 4.640 -0.000 0.000 0.259 424 D C 1.054 177.403 176.300 0.081 0.000 1.201 424 D CA -0.417 53.620 54.000 0.062 0.000 1.028 424 D CB 0.646 41.446 40.800 0.000 0.000 1.095 424 D HN 0.519 nan 8.370 nan 0.000 0.539 425 A N 0.095 122.939 122.820 0.040 0.000 1.948 425 A HA -0.059 4.261 4.320 -0.000 0.000 0.220 425 A C 2.083 179.690 177.584 0.038 0.000 1.177 425 A CA 2.210 54.264 52.037 0.030 0.000 0.636 425 A CB -1.387 17.620 19.000 0.011 0.000 0.815 425 A HN 0.722 nan 8.150 nan 0.000 0.449 426 A N -1.891 120.954 122.820 0.041 0.000 2.238 426 A HA 0.412 4.731 4.320 -0.000 0.000 0.208 426 A C 1.732 179.366 177.584 0.083 0.000 1.177 426 A CA 1.157 53.221 52.037 0.045 0.000 0.804 426 A CB -1.042 17.973 19.000 0.025 0.000 0.823 426 A HN 1.972 nan 8.150 nan 0.000 0.482 427 G N -1.782 107.097 108.800 0.133 0.000 2.136 427 G HA2 -0.031 3.929 3.960 -0.000 0.000 0.242 427 G HA3 -0.031 3.929 3.960 -0.000 0.000 0.242 427 G C 0.546 175.662 174.900 0.360 0.000 0.989 427 G CA 0.162 45.400 45.100 0.230 0.000 0.682 427 G HN 1.399 nan 8.290 nan 0.000 0.522 428 G N 0.273 109.206 108.800 0.222 0.000 2.338 428 G HA2 0.545 4.505 3.960 -0.000 0.000 0.298 428 G HA3 0.545 4.505 3.960 -0.000 0.000 0.298 428 G C 0.688 175.553 174.900 -0.059 0.000 1.140 428 G CA -0.207 44.949 45.100 0.093 0.000 0.860 428 G HN 0.876 nan 8.290 nan 0.000 0.470 429 W N 2.161 123.273 121.300 -0.314 0.000 2.237 429 W HA 0.570 5.230 4.660 -0.000 0.000 0.335 429 W C -0.809 175.474 176.519 -0.393 0.000 1.230 429 W CA -1.099 55.807 57.345 -0.732 0.000 1.253 429 W CB 0.685 29.739 29.460 -0.676 0.000 1.129 429 W HN 0.324 nan 8.180 nan 0.000 0.590 430 N N 2.447 121.026 118.700 -0.201 0.000 2.519 430 N HA 0.296 5.036 4.740 -0.000 0.000 0.291 430 N C -1.464 174.053 175.510 0.012 0.000 1.107 430 N CA -0.542 52.401 53.050 -0.177 0.000 0.904 430 N CB 1.570 39.941 38.487 -0.193 0.000 1.500 430 N HN 0.442 nan 8.380 nan 0.000 0.510 431 I N 2.150 122.784 120.570 0.107 0.000 2.416 431 I HA 0.076 4.246 4.170 -0.000 0.000 0.288 431 I C 0.523 176.649 176.117 0.014 0.000 1.051 431 I CA -0.214 61.166 61.300 0.134 0.000 1.375 431 I CB 0.715 38.845 38.000 0.218 0.000 1.407 431 I HN 0.174 nan 8.210 nan 0.000 0.516 432 E N 6.007 126.202 120.200 -0.008 0.000 2.152 432 E HA 0.084 4.434 4.350 -0.000 0.000 0.285 432 E C 0.074 176.622 176.600 -0.087 0.000 1.043 432 E CA -0.018 56.338 56.400 -0.072 0.000 0.839 432 E CB 1.445 31.089 29.700 -0.094 0.000 1.069 432 E HN 0.442 nan 8.360 nan 0.000 0.399 433 E N 1.766 121.903 120.200 -0.106 0.000 2.481 433 E HA -0.006 4.344 4.350 -0.000 0.000 0.198 433 E C 0.688 177.206 176.600 -0.136 0.000 1.027 433 E CA 0.191 56.534 56.400 -0.095 0.000 0.900 433 E CB 0.424 30.083 29.700 -0.068 0.000 0.993 433 E HN 0.295 nan 8.360 nan 0.000 0.482 434 E N -0.934 119.123 120.200 -0.239 0.000 2.299 434 E HA 0.060 4.410 4.350 -0.000 0.000 0.193 434 E C 1.307 177.628 176.600 -0.465 0.000 0.998 434 E CA 0.876 57.055 56.400 -0.368 0.000 0.851 434 E CB 0.546 29.896 29.700 -0.583 0.000 0.795 434 E HN 0.338 nan 8.360 nan 0.000 0.492 435 G N 0.545 109.118 108.800 -0.378 0.000 2.238 435 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.217 435 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.217 435 G C 0.039 174.758 174.900 -0.302 0.000 0.996 435 G CA 0.203 45.121 45.100 -0.303 0.000 0.632 435 G HN 0.290 nan 8.290 nan 0.000 0.503 436 Y N -1.509 118.601 120.300 -0.316 0.000 2.638 436 Y HA 0.882 5.432 4.550 -0.000 0.000 0.335 436 Y C -0.694 175.142 175.900 -0.107 0.000 1.155 436 Y CA -1.264 56.718 58.100 -0.197 0.000 1.046 436 Y CB 1.106 39.411 38.460 -0.258 0.000 1.303 436 Y HN 0.430 nan 8.280 nan 0.000 0.460 437 Q N 1.287 121.173 119.800 0.144 0.000 2.578 437 Q HA 0.860 5.200 4.340 -0.000 0.000 0.284 437 Q C -2.114 173.964 176.000 0.130 0.000 0.960 437 Q CA -0.187 55.670 55.803 0.090 0.000 0.809 437 Q CB 2.535 31.284 28.738 0.018 0.000 1.462 437 Q HN 1.374 nan 8.270 nan 0.000 0.392 438 A N 0.885 123.764 122.820 0.099 0.000 2.549 438 A HA 0.844 5.164 4.320 -0.000 0.000 0.297 438 A C -1.366 176.253 177.584 0.059 0.000 1.061 438 A CA -0.020 52.069 52.037 0.086 0.000 0.690 438 A CB 1.328 20.383 19.000 0.092 0.000 1.287 438 A HN 1.260 nan 8.150 nan 0.000 0.402 439 V N -0.963 118.983 119.914 0.055 0.000 2.962 439 V HA 1.042 5.162 4.120 -0.000 0.000 0.313 439 V C 0.285 176.399 176.094 0.034 0.000 1.099 439 V CA 0.094 62.418 62.300 0.039 0.000 0.971 439 V CB 0.940 32.788 31.823 0.041 0.000 1.028 439 V HN 2.896 nan 8.190 nan 0.000 0.430 440 G N 2.401 111.214 108.800 0.021 0.000 2.422 440 G HA2 0.112 4.072 3.960 -0.000 0.000 0.607 440 G HA3 0.112 4.072 3.960 -0.000 0.000 0.607 440 G C 0.501 175.414 174.900 0.022 0.000 1.270 440 G CA 0.350 45.463 45.100 0.022 0.000 0.992 440 G HN 2.218 nan 8.290 nan 0.000 0.499 441 S N -1.228 114.492 115.700 0.033 0.000 2.447 441 S HA 0.232 4.701 4.470 -0.000 0.000 0.233 441 S C 1.979 176.631 174.600 0.088 0.000 1.006 441 S CA 1.835 60.062 58.200 0.045 0.000 0.957 441 S CB 0.155 63.385 63.200 0.050 0.000 0.773 441 S HN 2.121 nan 8.310 nan 0.000 0.507 442 G N 1.142 110.011 108.800 0.115 0.000 3.453 442 G HA2 0.249 4.209 3.960 -0.000 0.000 0.263 442 G HA3 0.249 4.209 3.960 -0.000 0.000 0.263 442 G C 1.197 176.185 174.900 0.147 0.000 1.060 442 G CA 0.326 45.566 45.100 0.233 0.000 0.793 442 G HN 0.606 nan 8.290 nan 0.000 0.532 443 S N 0.509 116.236 115.700 0.044 0.000 2.383 443 S HA -0.105 4.364 4.470 -0.000 0.000 0.229 443 S C 2.166 176.749 174.600 -0.028 0.000 1.030 443 S CA 0.795 59.008 58.200 0.021 0.000 1.002 443 S CB -0.217 62.990 63.200 0.012 0.000 0.829 443 S HN 0.076 nan 8.310 nan 0.000 0.467 444 L N 0.417 121.540 121.223 -0.166 0.000 2.093 444 L HA 0.213 4.553 4.340 -0.000 0.000 0.208 444 L C 2.241 178.984 176.870 -0.211 0.000 1.085 444 L CA 1.275 55.965 54.840 -0.251 0.000 0.755 444 L CB -1.462 40.342 42.059 -0.424 0.000 0.904 444 L HN 0.284 nan 8.230 nan 0.000 0.435 445 F N -0.560 119.401 119.950 0.018 0.000 2.206 445 F HA -0.061 4.465 4.527 -0.000 0.000 0.298 445 F C 2.437 178.245 175.800 0.014 0.000 1.090 445 F CA 0.875 58.883 58.000 0.013 0.000 1.323 445 F CB -1.253 37.751 39.000 0.006 0.000 1.028 445 F HN 0.048 nan 8.300 nan 0.000 0.492 446 A N -0.157 122.780 122.820 0.195 0.000 1.929 446 A HA -0.135 4.185 4.320 -0.000 0.000 0.216 446 A C 2.256 179.872 177.584 0.054 0.000 1.176 446 A CA 1.277 53.384 52.037 0.116 0.000 0.628 446 A CB -0.525 18.539 19.000 0.105 0.000 0.816 446 A HN 0.270 nan 8.150 nan 0.000 0.444 447 K N -0.187 120.252 120.400 0.066 0.000 2.097 447 K HA -0.034 4.286 4.320 -0.000 0.000 0.205 447 K C 2.178 178.802 176.600 0.040 0.000 1.050 447 K CA 1.341 57.682 56.287 0.089 0.000 0.938 447 K CB -0.091 32.494 32.500 0.143 0.000 0.718 447 K HN 0.427 nan 8.250 nan 0.000 0.442 448 S N 0.214 115.942 115.700 0.047 0.000 2.428 448 S HA -0.088 4.381 4.470 -0.000 0.000 0.230 448 S C 1.890 176.503 174.600 0.022 0.000 1.014 448 S CA 0.996 59.224 58.200 0.047 0.000 0.957 448 S CB 0.020 63.261 63.200 0.069 0.000 0.784 448 S HN 0.277 nan 8.310 nan 0.000 0.499 449 S N 1.298 117.010 115.700 0.019 0.000 2.377 449 S HA 0.087 4.557 4.470 -0.000 0.000 0.223 449 S C 1.870 176.422 174.600 -0.080 0.000 1.030 449 S CA 0.734 58.937 58.200 0.005 0.000 0.970 449 S CB -0.265 62.962 63.200 0.044 0.000 0.830 449 S HN 0.423 nan 8.310 nan 0.000 0.473 450 M N 0.977 120.453 119.600 -0.207 0.000 2.296 450 M HA -0.042 4.438 4.480 -0.000 0.000 0.265 450 M C 2.288 178.268 176.300 -0.532 0.000 1.064 450 M CA 1.188 56.221 55.300 -0.445 0.000 1.109 450 M CB -0.260 31.856 32.600 -0.806 0.000 1.396 450 M HN 0.291 nan 8.290 nan 0.000 0.430 451 K N 0.532 120.708 120.400 -0.374 0.000 2.103 451 K HA -0.167 4.153 4.320 -0.000 0.000 0.207 451 K C 1.759 178.368 176.600 0.016 0.000 1.048 451 K CA 1.176 57.419 56.287 -0.074 0.000 0.930 451 K CB 0.188 32.729 32.500 0.067 0.000 0.716 451 K HN 0.143 nan 8.250 nan 0.000 0.444 452 K N 0.207 120.604 120.400 -0.005 0.000 2.314 452 K HA 0.030 4.350 4.320 -0.000 0.000 0.198 452 K C 1.803 178.417 176.600 0.023 0.000 1.045 452 K CA 0.592 56.892 56.287 0.023 0.000 0.988 452 K CB 0.323 32.835 32.500 0.020 0.000 0.783 452 K HN 0.238 nan 8.250 nan 0.000 0.484 453 L N -0.803 120.425 121.223 0.007 0.000 2.616 453 L HA 0.095 4.435 4.340 -0.000 0.000 0.229 453 L C 1.878 178.782 176.870 0.056 0.000 1.110 453 L CA -0.058 54.793 54.840 0.017 0.000 0.884 453 L CB -0.187 41.873 42.059 0.001 0.000 1.115 453 L HN -0.039 nan 8.230 nan 0.000 0.481 454 Y N 1.709 121.967 120.300 -0.070 0.000 2.274 454 Y HA -0.280 4.270 4.550 -0.000 0.000 0.290 454 Y C 2.820 178.740 175.900 0.034 0.000 1.145 454 Y CA 1.270 59.362 58.100 -0.013 0.000 1.203 454 Y CB -0.184 38.300 38.460 0.039 0.000 0.984 454 Y HN 0.290 nan 8.280 nan 0.000 0.533 455 S N -0.855 114.840 115.700 -0.007 0.000 2.469 455 S HA -0.235 4.235 4.470 -0.000 0.000 0.238 455 S C 1.620 176.158 174.600 -0.104 0.000 0.998 455 S CA 1.361 59.521 58.200 -0.066 0.000 0.957 455 S CB -0.474 62.728 63.200 0.004 0.000 0.764 455 S HN 0.662 nan 8.310 nan 0.000 0.514 456 Q N 0.506 120.252 119.800 -0.089 0.000 2.432 456 Q HA 0.209 4.549 4.340 -0.000 0.000 0.205 456 Q C -0.232 175.706 176.000 -0.103 0.000 0.945 456 Q CA 0.148 55.905 55.803 -0.076 0.000 0.924 456 Q CB 0.145 28.856 28.738 -0.044 0.000 1.016 456 Q HN 0.404 nan 8.270 nan 0.000 0.503 457 V N 2.175 121.982 119.914 -0.179 0.000 2.415 457 V HA -0.008 4.112 4.120 -0.000 0.000 0.267 457 V C 1.082 177.093 176.094 -0.138 0.000 1.042 457 V CA 1.027 63.230 62.300 -0.162 0.000 1.000 457 V CB 0.684 32.376 31.823 -0.219 0.000 1.015 457 V HN 0.387 nan 8.190 nan 0.000 0.478 458 T N -0.469 114.043 114.554 -0.070 0.000 2.986 458 T HA 0.288 4.638 4.350 -0.000 0.000 0.264 458 T C 0.077 174.780 174.700 0.005 0.000 0.964 458 T CA 0.320 62.399 62.100 -0.036 0.000 0.895 458 T CB 0.361 69.205 68.868 -0.041 0.000 1.163 458 T HN 0.700 nan 8.240 nan 0.000 0.517 459 D N -0.859 119.525 120.400 -0.026 0.000 2.851 459 D HA 0.455 5.095 4.640 -0.000 0.000 0.339 459 D C 1.337 177.404 176.300 -0.389 0.000 1.347 459 D CA -0.224 53.735 54.000 -0.068 0.000 0.888 459 D CB 0.204 40.964 40.800 -0.067 0.000 1.431 459 D HN -0.041 nan 8.370 nan 0.000 0.509 460 G N -0.673 107.744 108.800 -0.638 0.000 2.418 460 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.217 460 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.217 460 G C 1.034 175.666 174.900 -0.447 0.000 1.158 460 G CA 1.311 45.843 45.100 -0.946 0.000 0.771 460 G HN 0.593 nan 8.290 nan 0.000 0.545 461 D N 0.422 120.670 120.400 -0.254 0.000 2.117 461 D HA -0.129 4.510 4.640 -0.000 0.000 0.198 461 D C 2.836 179.059 176.300 -0.129 0.000 0.982 461 D CA 1.685 55.592 54.000 -0.156 0.000 0.828 461 D CB -0.008 40.727 40.800 -0.109 0.000 0.967 461 D HN 0.375 nan 8.370 nan 0.000 0.464 462 S N -1.101 114.523 115.700 -0.126 0.000 2.453 462 S HA 0.006 4.476 4.470 -0.000 0.000 0.231 462 S C 2.190 176.751 174.600 -0.066 0.000 1.005 462 S CA 0.828 58.977 58.200 -0.085 0.000 0.949 462 S CB -0.475 62.681 63.200 -0.074 0.000 0.774 462 S HN 0.282 nan 8.310 nan 0.000 0.510 463 G N 1.831 110.568 108.800 -0.105 0.000 2.402 463 G HA2 -0.070 3.890 3.960 -0.000 0.000 0.216 463 G HA3 -0.070 3.890 3.960 -0.000 0.000 0.216 463 G C 1.329 176.238 174.900 0.015 0.000 1.162 463 G CA 0.874 45.966 45.100 -0.014 0.000 0.777 463 G HN 0.481 nan 8.290 nan 0.000 0.539 464 L N 0.492 121.686 121.223 -0.048 0.000 2.156 464 L HA 0.201 4.541 4.340 -0.000 0.000 0.208 464 L C 2.664 179.529 176.870 -0.008 0.000 1.095 464 L CA 1.716 56.545 54.840 -0.017 0.000 0.770 464 L CB -0.371 41.660 42.059 -0.048 0.000 0.914 464 L HN 0.256 nan 8.230 nan 0.000 0.439 465 R N -1.294 119.191 120.500 -0.026 0.000 2.090 465 R HA -0.081 4.259 4.340 -0.000 0.000 0.228 465 R C 1.939 178.238 176.300 -0.001 0.000 1.110 465 R CA 1.591 57.677 56.100 -0.023 0.000 0.973 465 R CB -0.217 30.058 30.300 -0.040 0.000 0.869 465 R HN 0.305 nan 8.270 nan 0.000 0.440 466 V N 1.160 121.082 119.914 0.014 0.000 2.515 466 V HA -0.139 3.980 4.120 -0.000 0.000 0.250 466 V C 2.437 178.559 176.094 0.048 0.000 1.058 466 V CA 1.708 64.026 62.300 0.031 0.000 1.064 466 V CB -0.386 31.469 31.823 0.054 0.000 0.675 466 V HN 0.537 nan 8.190 nan 0.000 0.461 467 A N -0.169 122.688 122.820 0.062 0.000 1.898 467 A HA -0.127 4.193 4.320 -0.000 0.000 0.216 467 A C 2.345 179.973 177.584 0.073 0.000 1.181 467 A CA 1.921 54.003 52.037 0.076 0.000 0.620 467 A CB -0.539 18.514 19.000 0.088 0.000 0.819 467 A HN 0.340 nan 8.150 nan 0.000 0.442 468 V N -0.209 119.743 119.914 0.063 0.000 2.548 468 V HA -0.196 3.924 4.120 -0.000 0.000 0.249 468 V C 2.411 178.566 176.094 0.102 0.000 1.055 468 V CA 2.088 64.436 62.300 0.080 0.000 1.065 468 V CB -0.576 31.281 31.823 0.058 0.000 0.681 468 V HN 0.735 nan 8.190 nan 0.000 0.462 469 E N 0.228 120.468 120.200 0.067 0.000 2.152 469 E HA -0.151 4.199 4.350 -0.000 0.000 0.192 469 E C 2.254 178.925 176.600 0.120 0.000 0.983 469 E CA 1.073 57.517 56.400 0.075 0.000 0.818 469 E CB -0.160 29.550 29.700 0.017 0.000 0.758 469 E HN 0.574 nan 8.360 nan 0.000 0.467 470 A N 0.816 123.688 122.820 0.085 0.000 1.902 470 A HA -0.140 4.179 4.320 -0.000 0.000 0.217 470 A C 2.127 179.775 177.584 0.106 0.000 1.181 470 A CA 0.928 53.012 52.037 0.079 0.000 0.623 470 A CB -0.559 18.470 19.000 0.048 0.000 0.818 470 A HN 0.287 nan 8.150 nan 0.000 0.443 471 L N -2.264 119.026 121.223 0.112 0.000 2.093 471 L HA -0.170 4.170 4.340 -0.000 0.000 0.208 471 L C 2.550 179.483 176.870 0.104 0.000 1.085 471 L CA 1.559 56.461 54.840 0.103 0.000 0.755 471 L CB -0.518 41.602 42.059 0.101 0.000 0.904 471 L HN 0.607 nan 8.230 nan 0.000 0.435 472 Y N 0.971 121.290 120.300 0.031 0.000 2.145 472 Y HA -0.301 4.249 4.550 -0.000 0.000 0.286 472 Y C 2.370 178.269 175.900 -0.001 0.000 1.145 472 Y CA 1.816 59.926 58.100 0.017 0.000 1.148 472 Y CB -0.054 38.418 38.460 0.020 0.000 0.981 472 Y HN 0.203 nan 8.280 nan 0.000 0.507 473 D N -0.167 120.322 120.400 0.149 0.000 2.178 473 D HA -0.135 4.505 4.640 -0.000 0.000 0.202 473 D C 2.187 178.469 176.300 -0.031 0.000 0.974 473 D CA 1.200 55.236 54.000 0.059 0.000 0.841 473 D CB -0.301 40.566 40.800 0.112 0.000 0.953 473 D HN 0.499 nan 8.370 nan 0.000 0.478 474 A N 1.083 123.922 122.820 0.032 0.000 1.898 474 A HA -0.007 4.313 4.320 -0.000 0.000 0.216 474 A C 2.313 179.855 177.584 -0.069 0.000 1.181 474 A CA 1.888 53.966 52.037 0.068 0.000 0.620 474 A CB -0.518 18.552 19.000 0.117 0.000 0.819 474 A HN 0.223 nan 8.150 nan 0.000 0.442 475 A N -0.405 122.341 122.820 -0.123 0.000 1.969 475 A HA -0.133 4.187 4.320 -0.000 0.000 0.218 475 A C 1.815 179.240 177.584 -0.264 0.000 1.169 475 A CA 1.957 53.885 52.037 -0.182 0.000 0.635 475 A CB -0.549 18.327 19.000 -0.207 0.000 0.810 475 A HN 0.467 nan 8.150 nan 0.000 0.445 476 D N -0.285 119.911 120.400 -0.341 0.000 2.178 476 D HA -0.098 4.542 4.640 -0.000 0.000 0.202 476 D C 1.090 177.195 176.300 -0.326 0.000 0.974 476 D CA 1.306 55.108 54.000 -0.330 0.000 0.841 476 D CB -0.026 40.592 40.800 -0.303 0.000 0.953 476 D HN 0.449 nan 8.370 nan 0.000 0.478 477 D N -0.985 119.131 120.400 -0.473 0.000 2.417 477 D HA 0.025 4.665 4.640 -0.000 0.000 0.207 477 D C -0.380 175.569 176.300 -0.586 0.000 1.075 477 D CA 0.102 53.663 54.000 -0.732 0.000 0.851 477 D CB 0.729 40.644 40.800 -1.476 0.000 0.976 477 D HN 0.184 nan 8.370 nan 0.000 0.505 478 D N -0.055 120.160 120.400 -0.309 0.000 2.549 478 D HA 0.057 4.697 4.640 -0.000 0.000 0.251 478 D C 1.183 177.452 176.300 -0.051 0.000 1.153 478 D CA -0.462 53.505 54.000 -0.054 0.000 0.861 478 D CB 1.562 42.447 40.800 0.142 0.000 1.207 478 D HN -0.205 nan 8.370 nan 0.000 0.543 479 S N 2.522 118.200 115.700 -0.037 0.000 2.469 479 S HA -0.120 4.350 4.470 -0.000 0.000 0.238 479 S C 1.840 176.427 174.600 -0.021 0.000 0.998 479 S CA 0.680 58.857 58.200 -0.038 0.000 0.957 479 S CB -0.133 63.049 63.200 -0.029 0.000 0.764 479 S HN 0.463 nan 8.310 nan 0.000 0.514 480 A N 0.856 123.677 122.820 0.001 0.000 2.169 480 A HA 0.273 4.593 4.320 -0.000 0.000 0.212 480 A C 1.087 178.673 177.584 0.004 0.000 1.153 480 A CA 0.516 52.557 52.037 0.007 0.000 0.756 480 A CB -0.371 18.642 19.000 0.021 0.000 0.813 480 A HN 0.459 nan 8.150 nan 0.000 0.471 481 T N 0.474 115.028 114.554 -0.001 0.000 2.795 481 T HA 0.522 4.872 4.350 -0.000 0.000 0.282 481 T C 0.308 174.988 174.700 -0.033 0.000 0.980 481 T CA 0.050 62.148 62.100 -0.004 0.000 1.012 481 T CB 1.526 70.402 68.868 0.014 0.000 0.936 481 T HN 0.316 nan 8.240 nan 0.000 0.457 482 G N 1.489 110.271 108.800 -0.029 0.000 2.356 482 G HA2 0.565 4.525 3.960 -0.000 0.000 0.298 482 G HA3 0.565 4.525 3.960 -0.000 0.000 0.298 482 G C 0.386 175.252 174.900 -0.057 0.000 1.145 482 G CA -0.622 44.449 45.100 -0.049 0.000 0.850 482 G HN 0.863 nan 8.290 nan 0.000 0.487 483 G N 1.102 109.849 108.800 -0.088 0.000 2.557 483 G HA2 0.568 4.528 3.960 -0.000 0.000 0.292 483 G HA3 0.568 4.528 3.960 -0.000 0.000 0.292 483 G C -2.525 172.346 174.900 -0.049 0.000 1.237 483 G CA -1.115 43.932 45.100 -0.088 0.000 0.978 483 G HN 0.508 nan 8.290 nan 0.000 0.498 484 P HA 0.150 nan 4.420 nan 0.000 0.271 484 P C -0.881 176.312 177.300 -0.179 0.000 1.233 484 P CA -0.066 62.993 63.100 -0.068 0.000 0.764 484 P CB 0.883 32.705 31.700 0.203 0.000 0.825 485 D N 3.521 123.708 120.400 -0.355 0.000 2.411 485 D HA 0.073 4.713 4.640 -0.000 0.000 0.225 485 D C 0.723 176.826 176.300 -0.329 0.000 1.156 485 D CA -0.209 53.631 54.000 -0.266 0.000 0.874 485 D CB 0.511 41.179 40.800 -0.220 0.000 1.034 485 D HN 0.038 nan 8.370 nan 0.000 0.502 486 L N 3.980 125.115 121.223 -0.147 0.000 2.291 486 L HA -0.066 4.274 4.340 -0.000 0.000 0.214 486 L C 2.267 179.123 176.870 -0.022 0.000 1.120 486 L CA 0.715 55.535 54.840 -0.033 0.000 0.799 486 L CB -0.269 41.825 42.059 0.058 0.000 0.925 486 L HN 0.340 nan 8.230 nan 0.000 0.446 487 V N -0.778 119.108 119.914 -0.046 0.000 2.323 487 V HA -0.196 3.924 4.120 -0.000 0.000 0.244 487 V C 2.405 178.477 176.094 -0.036 0.000 1.041 487 V CA 1.540 63.822 62.300 -0.028 0.000 1.025 487 V CB -0.414 31.391 31.823 -0.029 0.000 0.656 487 V HN 0.381 nan 8.190 nan 0.000 0.451 488 R N -0.202 120.255 120.500 -0.072 0.000 2.280 488 R HA 0.244 4.584 4.340 -0.000 0.000 0.195 488 R C 1.466 177.723 176.300 -0.071 0.000 0.935 488 R CA 0.655 56.715 56.100 -0.066 0.000 1.033 488 R CB 0.226 30.480 30.300 -0.075 0.000 0.964 488 R HN 0.582 nan 8.270 nan 0.000 0.489 489 G N 1.963 110.686 108.800 -0.127 0.000 2.225 489 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.264 489 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.264 489 G C -0.069 174.704 174.900 -0.211 0.000 1.060 489 G CA -0.130 44.926 45.100 -0.073 0.000 0.833 489 G HN 0.223 nan 8.290 nan 0.000 0.498 490 I N -0.209 120.060 120.570 -0.502 0.000 2.378 490 I HA 0.681 4.850 4.170 -0.000 0.000 0.291 490 I C -0.038 175.662 176.117 -0.694 0.000 0.992 490 I CA -0.917 60.165 61.300 -0.364 0.000 1.154 490 I CB 1.011 38.893 38.000 -0.197 0.000 1.315 490 I HN -0.017 nan 8.210 nan 0.000 0.448 491 F N 5.582 125.538 119.950 0.011 0.000 2.611 491 F HA 0.579 5.106 4.527 -0.000 0.000 0.324 491 F C -2.255 173.552 175.800 0.011 0.000 1.061 491 F CA -2.539 55.471 58.000 0.016 0.000 0.954 491 F CB 0.962 39.970 39.000 0.014 0.000 1.301 491 F HN 0.191 nan 8.300 nan 0.000 0.482 492 P HA 0.096 nan 4.420 nan 0.000 0.268 492 P C -0.595 176.762 177.300 0.095 0.000 1.208 492 P CA -0.062 63.106 63.100 0.114 0.000 0.777 492 P CB 0.380 32.150 31.700 0.117 0.000 0.875 493 T N -0.579 114.002 114.554 0.046 0.000 2.907 493 T HA 0.783 5.133 4.350 -0.000 0.000 0.284 493 T C -0.449 174.261 174.700 0.016 0.000 1.004 493 T CA -0.739 61.370 62.100 0.016 0.000 1.063 493 T CB 1.371 70.214 68.868 -0.041 0.000 0.992 493 T HN 0.425 nan 8.240 nan 0.000 0.483 494 A N 1.668 124.497 122.820 0.014 0.000 2.556 494 A HA 0.790 5.110 4.320 -0.000 0.000 0.294 494 A C -1.141 176.457 177.584 0.024 0.000 1.091 494 A CA -0.845 51.208 52.037 0.027 0.000 0.704 494 A CB 1.899 20.921 19.000 0.038 0.000 1.300 494 A HN 0.890 nan 8.150 nan 0.000 0.406 495 V N 1.672 121.615 119.914 0.048 0.000 2.709 495 V HA 0.518 4.638 4.120 -0.000 0.000 0.308 495 V C -0.717 175.431 176.094 0.089 0.000 1.062 495 V CA -0.237 62.097 62.300 0.058 0.000 0.901 495 V CB 1.733 33.597 31.823 0.068 0.000 1.003 495 V HN 0.759 nan 8.190 nan 0.000 0.425 496 I N 5.050 125.671 120.570 0.086 0.000 2.530 496 I HA 0.563 4.733 4.170 -0.000 0.000 0.297 496 I C -0.872 175.315 176.117 0.116 0.000 1.011 496 I CA -0.617 60.763 61.300 0.133 0.000 1.107 496 I CB 2.061 40.129 38.000 0.113 0.000 1.285 496 I HN 0.424 nan 8.210 nan 0.000 0.436 497 I N 5.058 125.719 120.570 0.152 0.000 2.447 497 I HA 0.398 4.567 4.170 -0.000 0.000 0.287 497 I C -0.960 175.170 176.117 0.022 0.000 1.023 497 I CA -0.542 60.813 61.300 0.093 0.000 1.083 497 I CB 1.587 39.679 38.000 0.153 0.000 1.245 497 I HN 0.560 nan 8.210 nan 0.000 0.434 498 D N 5.306 125.632 120.400 -0.123 0.000 2.846 498 D HA 0.389 5.029 4.640 -0.000 0.000 0.273 498 D C 0.794 176.669 176.300 -0.707 0.000 1.145 498 D CA -0.508 53.294 54.000 -0.329 0.000 1.091 498 D CB 1.201 41.982 40.800 -0.032 0.000 1.364 498 D HN 0.370 nan 8.370 nan 0.000 0.613 499 A N -0.530 121.963 122.820 -0.544 0.000 2.067 499 A HA -0.088 4.232 4.320 -0.000 0.000 0.219 499 A C 1.211 178.750 177.584 -0.074 0.000 1.158 499 A CA 1.324 53.149 52.037 -0.354 0.000 0.661 499 A CB -0.549 18.396 19.000 -0.092 0.000 0.801 499 A HN 0.476 nan 8.150 nan 0.000 0.452 500 D N -0.730 119.630 120.400 -0.068 0.000 2.340 500 D HA 0.345 4.985 4.640 -0.000 0.000 0.220 500 D C 1.057 177.315 176.300 -0.070 0.000 1.039 500 D CA 1.299 55.284 54.000 -0.024 0.000 0.866 500 D CB 0.326 41.108 40.800 -0.029 0.000 0.913 500 D HN 0.580 nan 8.370 nan 0.000 0.523 501 G N 0.235 108.965 108.800 -0.116 0.000 2.462 501 G HA2 0.196 4.155 3.960 -0.000 0.000 0.685 501 G HA3 0.196 4.155 3.960 -0.000 0.000 0.685 501 G C -0.809 173.966 174.900 -0.208 0.000 1.295 501 G CA -0.501 44.375 45.100 -0.373 0.000 0.941 501 G HN 0.313 nan 8.290 nan 0.000 0.554 502 A N -0.952 121.736 122.820 -0.220 0.000 2.316 502 A HA 0.988 5.308 4.320 -0.000 0.000 0.284 502 A C 0.597 178.149 177.584 -0.052 0.000 1.115 502 A CA 0.370 52.363 52.037 -0.073 0.000 0.812 502 A CB 0.915 19.897 19.000 -0.031 0.000 1.064 502 A HN 2.415 nan 8.150 nan 0.000 0.489 503 V N -0.777 119.131 119.914 -0.010 0.000 3.048 503 V HA 0.470 4.590 4.120 -0.000 0.000 0.303 503 V C -1.138 174.962 176.094 0.011 0.000 1.214 503 V CA -1.189 61.107 62.300 -0.006 0.000 0.984 503 V CB 1.909 33.725 31.823 -0.012 0.000 1.054 503 V HN 0.774 nan 8.190 nan 0.000 0.430 504 D N 1.952 122.356 120.400 0.007 0.000 2.351 504 D HA 0.395 5.035 4.640 -0.000 0.000 0.251 504 D C -0.069 176.232 176.300 0.002 0.000 1.137 504 D CA 0.092 54.095 54.000 0.006 0.000 0.879 504 D CB 2.258 43.059 40.800 0.002 0.000 1.181 504 D HN 0.514 nan 8.370 nan 0.000 0.448 505 V N 4.815 124.731 119.914 0.003 0.000 2.555 505 V HA 0.107 4.226 4.120 -0.000 0.000 0.286 505 V C -1.818 174.271 176.094 -0.008 0.000 1.044 505 V CA -1.224 61.074 62.300 -0.004 0.000 1.026 505 V CB 0.735 32.557 31.823 -0.001 0.000 0.981 505 V HN 0.402 nan 8.190 nan 0.000 0.480 506 P HA 0.062 nan 4.420 nan 0.000 0.268 506 P C 0.926 178.212 177.300 -0.024 0.000 1.205 506 P CA -0.026 63.064 63.100 -0.017 0.000 0.771 506 P CB 0.615 32.300 31.700 -0.024 0.000 0.858 507 E N 1.848 122.042 120.200 -0.009 0.000 2.130 507 E HA -0.243 4.107 4.350 -0.000 0.000 0.196 507 E C 1.576 178.126 176.600 -0.085 0.000 0.998 507 E CA 1.879 58.277 56.400 -0.003 0.000 0.806 507 E CB -0.064 29.665 29.700 0.048 0.000 0.738 507 E HN 0.553 nan 8.360 nan 0.000 0.459 508 S N 0.339 115.991 115.700 -0.080 0.000 2.382 508 S HA -0.193 4.277 4.470 -0.000 0.000 0.228 508 S C 1.972 176.482 174.600 -0.150 0.000 1.027 508 S CA 1.159 59.288 58.200 -0.119 0.000 0.991 508 S CB -0.254 62.902 63.200 -0.072 0.000 0.823 508 S HN 0.097 nan 8.310 nan 0.000 0.469 509 R N 1.696 122.128 120.500 -0.114 0.000 2.073 509 R HA 0.272 4.612 4.340 -0.000 0.000 0.229 509 R C 1.988 178.205 176.300 -0.140 0.000 1.120 509 R CA 1.344 57.378 56.100 -0.109 0.000 0.967 509 R CB -1.212 29.043 30.300 -0.075 0.000 0.862 509 R HN 0.594 nan 8.270 nan 0.000 0.436 510 I N 0.473 120.957 120.570 -0.144 0.000 2.315 510 I HA -0.176 3.994 4.170 -0.000 0.000 0.248 510 I C 2.253 178.169 176.117 -0.334 0.000 1.117 510 I CA 1.302 62.516 61.300 -0.144 0.000 1.404 510 I CB -0.367 37.606 38.000 -0.045 0.000 1.071 510 I HN 0.201 nan 8.210 nan 0.000 0.419 511 A N 0.454 122.906 122.820 -0.612 0.000 1.930 511 A HA -0.203 4.117 4.320 -0.000 0.000 0.217 511 A C 2.231 179.499 177.584 -0.526 0.000 1.175 511 A CA 1.569 52.937 52.037 -1.116 0.000 0.627 511 A CB -0.503 17.795 19.000 -1.171 0.000 0.815 511 A HN 0.434 nan 8.150 nan 0.000 0.443 512 E N -0.140 119.876 120.200 -0.307 0.000 2.072 512 E HA -0.139 4.211 4.350 -0.000 0.000 0.191 512 E C 1.958 178.473 176.600 -0.141 0.000 0.985 512 E CA 1.155 57.448 56.400 -0.180 0.000 0.801 512 E CB -0.296 29.325 29.700 -0.132 0.000 0.750 512 E HN 0.624 nan 8.360 nan 0.000 0.452 513 L N 0.610 121.752 121.223 -0.136 0.000 2.046 513 L HA -0.183 4.157 4.340 -0.000 0.000 0.208 513 L C 2.607 179.427 176.870 -0.082 0.000 1.077 513 L CA 1.076 55.859 54.840 -0.094 0.000 0.747 513 L CB -0.477 41.537 42.059 -0.074 0.000 0.896 513 L HN 0.144 nan 8.230 nan 0.000 0.432 514 A N 0.066 122.842 122.820 -0.074 0.000 1.933 514 A HA -0.191 4.128 4.320 -0.000 0.000 0.218 514 A C 2.384 179.965 177.584 -0.004 0.000 1.175 514 A CA 1.425 53.470 52.037 0.014 0.000 0.628 514 A CB -0.446 18.666 19.000 0.186 0.000 0.814 514 A HN 0.317 nan 8.150 nan 0.000 0.444 515 R N -0.596 119.881 120.500 -0.037 0.000 2.092 515 R HA -0.034 4.306 4.340 -0.000 0.000 0.231 515 R C 2.398 178.668 176.300 -0.050 0.000 1.119 515 R CA 1.127 57.215 56.100 -0.019 0.000 0.970 515 R CB -0.379 29.901 30.300 -0.033 0.000 0.864 515 R HN 0.510 nan 8.270 nan 0.000 0.440 516 A N 0.857 123.635 122.820 -0.071 0.000 1.968 516 A HA -0.078 4.242 4.320 -0.000 0.000 0.217 516 A C 2.068 179.591 177.584 -0.102 0.000 1.169 516 A CA 0.982 52.974 52.037 -0.075 0.000 0.638 516 A CB -0.286 18.671 19.000 -0.072 0.000 0.812 516 A HN 0.155 nan 8.150 nan 0.000 0.446 517 I N -0.434 120.051 120.570 -0.142 0.000 2.252 517 I HA -0.213 3.957 4.170 -0.000 0.000 0.245 517 I C 2.204 178.140 176.117 -0.303 0.000 1.102 517 I CA 1.094 62.254 61.300 -0.234 0.000 1.385 517 I CB -0.215 37.604 38.000 -0.301 0.000 1.064 517 I HN 0.278 nan 8.210 nan 0.000 0.414 518 I N 0.440 120.860 120.570 -0.250 0.000 2.252 518 I HA -0.253 3.917 4.170 -0.000 0.000 0.245 518 I C 2.376 178.443 176.117 -0.083 0.000 1.102 518 I CA 1.456 62.656 61.300 -0.166 0.000 1.385 518 I CB -0.335 37.648 38.000 -0.029 0.000 1.064 518 I HN 0.197 nan 8.210 nan 0.000 0.414 519 E N 0.008 120.169 120.200 -0.064 0.000 2.153 519 E HA -0.217 4.133 4.350 -0.000 0.000 0.194 519 E C 2.249 178.822 176.600 -0.045 0.000 0.988 519 E CA 1.430 57.806 56.400 -0.040 0.000 0.811 519 E CB -0.090 29.590 29.700 -0.034 0.000 0.746 519 E HN 0.323 nan 8.360 nan 0.000 0.466 520 S N 0.195 115.855 115.700 -0.067 0.000 2.406 520 S HA -0.076 4.394 4.470 -0.000 0.000 0.228 520 S C 1.828 176.397 174.600 -0.052 0.000 1.020 520 S CA 0.635 58.799 58.200 -0.060 0.000 0.965 520 S CB 0.068 63.224 63.200 -0.074 0.000 0.798 520 S HN 0.103 nan 8.310 nan 0.000 0.488 521 R N 1.545 122.005 120.500 -0.066 0.000 2.193 521 R HA 0.149 4.489 4.340 -0.000 0.000 0.213 521 R C 1.294 177.591 176.300 -0.005 0.000 1.055 521 R CA 0.596 56.676 56.100 -0.034 0.000 0.995 521 R CB -0.606 29.672 30.300 -0.036 0.000 0.893 521 R HN 0.603 nan 8.270 nan 0.000 0.459 522 S N 0.000 115.695 115.700 -0.008 0.000 2.498 522 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 522 S CA 0.000 58.202 58.200 0.003 0.000 1.107 522 S CB 0.000 63.205 63.200 0.008 0.000 0.593 522 S HN 0.000 nan 8.310 nan 0.000 0.517