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_L DATA FIRST_RESID 302 DATA SEQUENCE TIVALKYPGG VVMAGDRRST QGNMISGRDV RKVYITDDYT ATGIAGTAAV DATA SEQUENCE AVEFARLYAV ELEHYEKLEG VPLTFAGKIN RLAIMVRGNL AXXXXXXLAL 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 0.054 0.000 1.109 302 T CA 0.000 62.132 62.100 0.053 0.000 1.349 302 T CB 0.000 68.910 68.868 0.070 0.000 0.612 303 I N 2.984 123.589 120.570 0.058 0.000 2.509 303 I HA 0.713 4.883 4.170 -0.000 0.000 0.293 303 I C 0.193 176.356 176.117 0.078 0.000 1.020 303 I CA -1.100 60.239 61.300 0.065 0.000 1.088 303 I CB 1.645 39.683 38.000 0.062 0.000 1.267 303 I HN 0.625 nan 8.210 nan 0.000 0.430 304 V N 1.934 121.900 119.914 0.087 0.000 2.864 304 V HA 1.048 5.168 4.120 -0.000 0.000 0.314 304 V C -0.358 175.806 176.094 0.116 0.000 1.073 304 V CA -0.712 61.650 62.300 0.102 0.000 0.956 304 V CB 1.808 33.691 31.823 0.100 0.000 1.023 304 V HN 0.948 nan 8.190 nan 0.000 0.435 305 A N 4.270 127.170 122.820 0.134 0.000 2.459 305 A HA 0.931 5.251 4.320 -0.000 0.000 0.296 305 A C -1.143 176.545 177.584 0.173 0.000 1.039 305 A CA -0.560 51.565 52.037 0.146 0.000 0.698 305 A CB 1.607 20.686 19.000 0.132 0.000 1.261 305 A HN 2.176 nan 8.150 nan 0.000 0.405 306 L N -0.969 120.377 121.223 0.204 0.000 2.445 306 L HA 0.755 5.095 4.340 -0.000 0.000 0.262 306 L C -0.685 176.356 176.870 0.285 0.000 0.974 306 L CA -0.766 54.230 54.840 0.260 0.000 0.822 306 L CB 1.622 43.885 42.059 0.340 0.000 1.339 306 L HN 0.480 nan 8.230 nan 0.000 0.409 307 K N 1.945 122.511 120.400 0.277 0.000 2.205 307 K HA 0.562 4.882 4.320 -0.000 0.000 0.279 307 K C -1.360 175.442 176.600 0.336 0.000 1.027 307 K CA -0.438 55.974 56.287 0.208 0.000 0.932 307 K CB 1.066 33.644 32.500 0.131 0.000 1.032 307 K HN 0.734 nan 8.250 nan 0.000 0.466 308 Y N -0.100 120.299 120.300 0.165 0.000 2.602 308 Y HA 0.531 5.081 4.550 -0.000 0.000 0.342 308 Y C -2.889 173.061 175.900 0.085 0.000 1.029 308 Y CA -3.808 54.353 58.100 0.103 0.000 1.080 308 Y CB 0.486 38.991 38.460 0.076 0.000 1.284 308 Y HN 0.394 nan 8.280 nan 0.000 0.485 309 P HA 0.255 nan 4.420 nan 0.000 0.264 309 P C 0.603 177.989 177.300 0.143 0.000 1.236 309 P CA 1.725 64.897 63.100 0.120 0.000 0.811 309 P CB 0.532 32.302 31.700 0.117 0.000 0.840 310 G N 2.162 110.957 108.800 -0.008 0.000 2.255 310 G HA2 0.079 4.039 3.960 -0.000 0.000 0.196 310 G HA3 0.079 4.039 3.960 -0.000 0.000 0.196 310 G C 0.297 175.104 174.900 -0.155 0.000 0.998 310 G CA -0.197 44.922 45.100 0.033 0.000 0.656 310 G HN 0.906 nan 8.290 nan 0.000 0.490 311 G N -1.910 106.454 108.800 -0.728 0.000 2.393 311 G HA2 0.634 4.594 3.960 -0.000 0.000 0.264 311 G HA3 0.634 4.594 3.960 -0.000 0.000 0.264 311 G C -1.629 172.807 174.900 -0.774 0.000 1.221 311 G CA 0.512 45.190 45.100 -0.703 0.000 0.912 311 G HN 1.552 nan 8.290 nan 0.000 0.483 312 V N -0.965 118.748 119.914 -0.335 0.000 3.012 312 V HA 0.793 4.913 4.120 -0.000 0.000 0.307 312 V C -1.298 174.964 176.094 0.280 0.000 1.166 312 V CA -0.521 61.796 62.300 0.029 0.000 0.974 312 V CB 1.882 33.742 31.823 0.062 0.000 1.040 312 V HN 1.519 nan 8.190 nan 0.000 0.428 313 V N 7.239 127.338 119.914 0.309 0.000 2.656 313 V HA 0.762 4.882 4.120 -0.000 0.000 0.307 313 V C -0.759 175.446 176.094 0.184 0.000 1.051 313 V CA -0.504 61.948 62.300 0.254 0.000 0.893 313 V CB 1.846 33.814 31.823 0.242 0.000 0.999 313 V HN 1.003 nan 8.190 nan 0.000 0.426 314 M N 6.324 126.011 119.600 0.146 0.000 2.327 314 M HA 0.870 5.350 4.480 -0.000 0.000 0.298 314 M C -1.022 175.334 176.300 0.094 0.000 1.065 314 M CA -0.399 54.974 55.300 0.123 0.000 0.916 314 M CB 1.782 34.457 32.600 0.125 0.000 1.630 314 M HN 0.906 nan 8.290 nan 0.000 0.442 315 A N 3.106 125.978 122.820 0.088 0.000 2.449 315 A HA 0.952 5.272 4.320 -0.000 0.000 0.302 315 A C -0.775 176.847 177.584 0.064 0.000 1.048 315 A CA -0.511 51.568 52.037 0.069 0.000 0.708 315 A CB 1.813 20.857 19.000 0.074 0.000 1.274 315 A HN 0.934 nan 8.150 nan 0.000 0.410 316 G N 0.850 109.679 108.800 0.048 0.000 2.574 316 G HA2 0.588 4.548 3.960 -0.000 0.000 0.299 316 G HA3 0.588 4.548 3.960 -0.000 0.000 0.299 316 G C -0.894 174.030 174.900 0.040 0.000 1.298 316 G CA -0.374 44.752 45.100 0.043 0.000 0.952 316 G HN 0.870 nan 8.290 nan 0.000 0.477 317 D N -0.419 120.004 120.400 0.038 0.000 2.398 317 D HA 0.192 4.832 4.640 -0.000 0.000 0.247 317 D C 0.218 176.529 176.300 0.018 0.000 1.227 317 D CA -0.544 53.474 54.000 0.030 0.000 0.980 317 D CB 1.318 42.132 40.800 0.023 0.000 1.106 317 D HN 0.227 nan 8.370 nan 0.000 0.493 318 R N -0.461 120.042 120.500 0.005 0.000 2.437 318 R HA 0.141 4.481 4.340 -0.000 0.000 0.257 318 R C 0.747 177.044 176.300 -0.005 0.000 0.927 318 R CA -0.361 55.738 56.100 -0.002 0.000 1.078 318 R CB -0.072 30.219 30.300 -0.015 0.000 1.161 318 R HN 0.509 nan 8.270 nan 0.000 0.529 319 R N 1.493 121.990 120.500 -0.006 0.000 2.500 319 R HA 0.328 4.668 4.340 -0.000 0.000 0.277 319 R C -0.582 175.719 176.300 0.003 0.000 1.026 319 R CA -0.079 56.016 56.100 -0.008 0.000 1.058 319 R CB 1.026 31.317 30.300 -0.016 0.000 1.078 319 R HN 0.051 nan 8.270 nan 0.000 0.509 320 S N 0.722 116.424 115.700 0.002 0.000 2.549 320 S HA 0.537 5.007 4.470 -0.000 0.000 0.280 320 S C -0.863 173.738 174.600 0.002 0.000 1.109 320 S CA -0.705 57.498 58.200 0.006 0.000 0.905 320 S CB 1.964 65.171 63.200 0.012 0.000 1.081 320 S HN 0.758 nan 8.310 nan 0.000 0.477 321 T N -0.725 113.831 114.554 0.003 0.000 2.916 321 T HA 0.678 5.028 4.350 -0.000 0.000 0.292 321 T C -0.925 173.777 174.700 0.003 0.000 1.055 321 T CA -0.667 61.434 62.100 0.001 0.000 1.009 321 T CB 1.802 70.670 68.868 0.000 0.000 1.118 321 T HN 0.619 nan 8.240 nan 0.000 0.497 322 Q N 0.695 120.496 119.800 0.001 0.000 2.798 322 Q HA 0.532 4.872 4.340 -0.000 0.000 0.250 322 Q C 0.819 176.820 176.000 0.001 0.000 1.006 322 Q CA 0.816 56.620 55.803 0.002 0.000 0.759 322 Q CB 0.054 28.793 28.738 0.002 0.000 1.201 322 Q HN 1.368 nan 8.270 nan 0.000 0.486 323 G N 2.614 111.415 108.800 0.002 0.000 2.720 323 G HA2 -0.390 3.570 3.960 -0.000 0.000 0.293 323 G HA3 -0.390 3.570 3.960 -0.000 0.000 0.293 323 G C 0.706 175.606 174.900 0.001 0.000 1.256 323 G CA 0.356 45.457 45.100 0.002 0.000 0.974 323 G HN 0.516 nan 8.290 nan 0.000 0.551 324 N N 0.750 119.449 118.700 -0.001 0.000 2.368 324 N HA 0.266 5.006 4.740 -0.000 0.000 0.178 324 N C 1.093 176.600 175.510 -0.006 0.000 1.076 324 N CA 0.371 53.419 53.050 -0.003 0.000 0.889 324 N CB 0.014 38.498 38.487 -0.004 0.000 1.040 324 N HN 0.568 nan 8.380 nan 0.000 0.463 325 M N 1.035 120.633 119.600 -0.005 0.000 2.200 325 M HA 0.228 4.708 4.480 -0.000 0.000 0.355 325 M C -0.007 176.290 176.300 -0.006 0.000 1.283 325 M CA 0.006 55.303 55.300 -0.006 0.000 1.124 325 M CB 1.349 33.946 32.600 -0.004 0.000 1.625 325 M HN -0.156 nan 8.290 nan 0.000 0.463 326 I N 2.509 123.074 120.570 -0.009 0.000 2.436 326 I HA -0.003 4.167 4.170 -0.000 0.000 0.289 326 I C 1.070 177.183 176.117 -0.007 0.000 1.083 326 I CA 0.085 61.379 61.300 -0.010 0.000 1.372 326 I CB 0.878 38.868 38.000 -0.016 0.000 1.408 326 I HN 0.855 nan 8.210 nan 0.000 0.516 327 S N 3.494 119.192 115.700 -0.004 0.000 2.502 327 S HA 0.304 4.774 4.470 -0.000 0.000 0.215 327 S C 0.633 175.234 174.600 0.001 0.000 1.009 327 S CA -0.079 58.121 58.200 -0.001 0.000 0.908 327 S CB 0.629 63.830 63.200 0.003 0.000 0.801 327 S HN 0.703 nan 8.310 nan 0.000 0.505 328 G N 0.006 108.805 108.800 -0.001 0.000 2.706 328 G HA2 0.627 4.587 3.960 -0.000 0.000 0.297 328 G HA3 0.627 4.587 3.960 -0.000 0.000 0.297 328 G C -0.361 174.535 174.900 -0.007 0.000 1.403 328 G CA -0.910 44.190 45.100 0.001 0.000 0.954 328 G HN 0.108 nan 8.290 nan 0.000 0.500 329 R N -0.271 120.223 120.500 -0.011 0.000 2.517 329 R HA 0.189 4.529 4.340 -0.000 0.000 0.265 329 R C -0.041 176.244 176.300 -0.024 0.000 0.921 329 R CA 0.115 56.200 56.100 -0.024 0.000 1.054 329 R CB 1.219 31.498 30.300 -0.033 0.000 1.340 329 R HN 0.502 nan 8.270 nan 0.000 0.551 330 D N 0.287 120.683 120.400 -0.008 0.000 2.501 330 D HA 0.078 4.718 4.640 -0.000 0.000 0.224 330 D C -0.591 175.717 176.300 0.014 0.000 1.202 330 D CA -0.004 53.996 54.000 -0.000 0.000 0.829 330 D CB 1.139 41.943 40.800 0.007 0.000 1.023 330 D HN -0.166 nan 8.370 nan 0.000 0.499 331 V N 1.791 121.715 119.914 0.017 0.000 2.458 331 V HA 0.011 4.131 4.120 -0.000 0.000 0.287 331 V C 0.732 176.844 176.094 0.030 0.000 1.009 331 V CA 0.083 62.404 62.300 0.035 0.000 1.091 331 V CB 0.296 32.140 31.823 0.035 0.000 0.960 331 V HN 0.155 nan 8.190 nan 0.000 0.476 332 R N 4.571 125.097 120.500 0.044 0.000 2.254 332 R HA 0.347 4.687 4.340 -0.000 0.000 0.318 332 R C 0.615 176.926 176.300 0.019 0.000 1.031 332 R CA -0.367 55.710 56.100 -0.038 0.000 0.905 332 R CB 0.594 30.829 30.300 -0.107 0.000 1.050 332 R HN 0.708 nan 8.270 nan 0.000 0.456 333 K N 2.293 122.672 120.400 -0.034 0.000 2.450 333 K HA 0.174 4.494 4.320 -0.000 0.000 0.206 333 K C -0.495 176.140 176.600 0.059 0.000 1.148 333 K CA -0.008 56.324 56.287 0.075 0.000 1.014 333 K CB 1.470 34.007 32.500 0.060 0.000 0.966 333 K HN 0.246 nan 8.250 nan 0.000 0.566 334 V N 2.081 121.920 119.914 -0.125 0.000 2.384 334 V HA 0.360 4.480 4.120 -0.000 0.000 0.287 334 V C -1.186 174.729 176.094 -0.298 0.000 1.020 334 V CA -0.737 61.519 62.300 -0.073 0.000 0.850 334 V CB 0.628 32.432 31.823 -0.031 0.000 0.987 334 V HN 0.058 nan 8.190 nan 0.000 0.436 335 Y N 3.509 123.868 120.300 0.098 0.000 2.477 335 Y HA 0.575 5.125 4.550 -0.000 0.000 0.347 335 Y C 0.201 176.167 175.900 0.110 0.000 0.981 335 Y CA -0.837 57.321 58.100 0.096 0.000 1.033 335 Y CB 1.911 40.431 38.460 0.099 0.000 1.245 335 Y HN 0.463 nan 8.280 nan 0.000 0.455 336 I N 2.581 123.291 120.570 0.234 0.000 2.533 336 I HA 0.025 4.195 4.170 -0.000 0.000 0.284 336 I C 0.950 177.179 176.117 0.186 0.000 1.109 336 I CA 0.438 61.841 61.300 0.172 0.000 1.412 336 I CB 1.044 39.106 38.000 0.105 0.000 1.396 336 I HN 0.867 nan 8.210 nan 0.000 0.543 337 T N 0.178 114.842 114.554 0.183 0.000 3.015 337 T HA 0.130 4.480 4.350 -0.000 0.000 0.250 337 T C 0.143 174.871 174.700 0.047 0.000 1.057 337 T CA -0.043 62.145 62.100 0.147 0.000 1.066 337 T CB 0.081 69.112 68.868 0.270 0.000 0.959 337 T HN 0.735 nan 8.240 nan 0.000 0.488 338 D N -0.389 120.046 120.400 0.059 0.000 2.779 338 D HA 0.141 4.781 4.640 -0.000 0.000 0.331 338 D C -0.441 175.862 176.300 0.006 0.000 1.331 338 D CA -0.562 53.452 54.000 0.024 0.000 0.866 338 D CB 0.295 41.102 40.800 0.012 0.000 1.409 338 D HN -0.206 nan 8.370 nan 0.000 0.486 339 D N -1.042 119.332 120.400 -0.044 0.000 2.265 339 D HA -0.136 4.504 4.640 -0.000 0.000 0.208 339 D C 0.329 176.322 176.300 -0.511 0.000 0.977 339 D CA 1.483 55.328 54.000 -0.259 0.000 0.871 339 D CB 0.149 40.771 40.800 -0.297 0.000 0.925 339 D HN 0.359 nan 8.370 nan 0.000 0.485 340 Y N -0.717 119.642 120.300 0.099 0.000 2.675 340 Y HA 0.143 4.693 4.550 -0.000 0.000 0.248 340 Y C 0.498 176.521 175.900 0.205 0.000 1.161 340 Y CA -0.343 57.844 58.100 0.144 0.000 1.203 340 Y CB 0.772 39.334 38.460 0.169 0.000 1.262 340 Y HN -0.193 nan 8.280 nan 0.000 0.544 341 T N -1.650 113.067 114.554 0.271 0.000 2.896 341 T HA 0.926 5.276 4.350 -0.000 0.000 0.297 341 T C -0.746 174.103 174.700 0.249 0.000 1.108 341 T CA -0.879 61.407 62.100 0.309 0.000 1.004 341 T CB 2.339 71.426 68.868 0.365 0.000 1.159 341 T HN 0.067 nan 8.240 nan 0.000 0.499 342 A N 1.425 124.405 122.820 0.268 0.000 2.520 342 A HA 0.880 5.200 4.320 -0.000 0.000 0.298 342 A C -0.101 177.635 177.584 0.252 0.000 1.051 342 A CA -0.789 51.392 52.037 0.239 0.000 0.690 342 A CB 1.525 20.634 19.000 0.182 0.000 1.281 342 A HN 1.477 nan 8.150 nan 0.000 0.402 343 T N -0.853 113.858 114.554 0.262 0.000 2.885 343 T HA 0.835 5.185 4.350 -0.000 0.000 0.285 343 T C -0.012 174.811 174.700 0.205 0.000 1.019 343 T CA -0.223 62.016 62.100 0.231 0.000 1.010 343 T CB 1.915 70.941 68.868 0.264 0.000 1.022 343 T HN 1.786 nan 8.240 nan 0.000 0.466 344 G N 1.709 110.593 108.800 0.141 0.000 2.687 344 G HA2 0.644 4.604 3.960 -0.000 0.000 0.301 344 G HA3 0.644 4.604 3.960 -0.000 0.000 0.301 344 G C -1.226 173.701 174.900 0.045 0.000 1.416 344 G CA -0.828 44.337 45.100 0.109 0.000 1.005 344 G HN 0.854 nan 8.290 nan 0.000 0.509 345 I N 1.759 122.349 120.570 0.032 0.000 2.466 345 I HA 0.411 4.581 4.170 -0.000 0.000 0.289 345 I C 0.379 176.494 176.117 -0.004 0.000 1.026 345 I CA -1.012 60.262 61.300 -0.044 0.000 1.078 345 I CB 2.296 40.229 38.000 -0.113 0.000 1.249 345 I HN 0.593 nan 8.210 nan 0.000 0.429 346 A N 5.359 128.171 122.820 -0.014 0.000 3.004 346 A HA 0.690 5.010 4.320 -0.000 0.000 0.286 346 A C 0.443 178.024 177.584 -0.005 0.000 1.632 346 A CA 0.029 52.068 52.037 0.004 0.000 1.339 346 A CB -0.542 18.464 19.000 0.011 0.000 1.136 346 A HN 0.986 nan 8.150 nan 0.000 0.577 347 G N -0.127 108.675 108.800 0.003 0.000 2.753 347 G HA2 0.578 4.538 3.960 -0.000 0.000 0.303 347 G HA3 0.578 4.538 3.960 -0.000 0.000 0.303 347 G C -0.026 174.886 174.900 0.019 0.000 1.242 347 G CA 0.260 45.360 45.100 0.001 0.000 0.810 347 G HN 0.821 nan 8.290 nan 0.000 0.515 348 T N -1.557 113.009 114.554 0.020 0.000 2.813 348 T HA 0.485 4.835 4.350 -0.000 0.000 0.297 348 T C 1.837 176.570 174.700 0.054 0.000 1.036 348 T CA 0.915 63.034 62.100 0.032 0.000 1.044 348 T CB 1.278 70.161 68.868 0.024 0.000 0.993 348 T HN 1.487 nan 8.240 nan 0.000 0.535 349 A N 1.248 124.105 122.820 0.062 0.000 1.940 349 A HA 0.109 4.429 4.320 -0.000 0.000 0.219 349 A C 2.639 180.274 177.584 0.085 0.000 1.176 349 A CA 2.002 54.096 52.037 0.095 0.000 0.631 349 A CB -1.554 17.497 19.000 0.084 0.000 0.814 349 A HN 1.239 nan 8.150 nan 0.000 0.446 350 A N -0.689 122.162 122.820 0.051 0.000 1.873 350 A HA 0.028 4.348 4.320 -0.000 0.000 0.215 350 A C 2.221 179.826 177.584 0.036 0.000 1.186 350 A CA 1.693 53.749 52.037 0.032 0.000 0.616 350 A CB -0.969 18.045 19.000 0.023 0.000 0.823 350 A HN 0.402 nan 8.150 nan 0.000 0.442 351 V N -0.012 119.928 119.914 0.042 0.000 2.407 351 V HA -0.253 3.867 4.120 -0.000 0.000 0.248 351 V C 3.032 179.173 176.094 0.079 0.000 1.055 351 V CA 1.957 64.287 62.300 0.050 0.000 1.049 351 V CB -1.217 30.616 31.823 0.017 0.000 0.662 351 V HN 0.621 nan 8.190 nan 0.000 0.455 352 A N -0.644 122.228 122.820 0.086 0.000 1.873 352 A HA -0.165 4.155 4.320 -0.000 0.000 0.215 352 A C 2.446 180.086 177.584 0.094 0.000 1.186 352 A CA 2.064 54.188 52.037 0.146 0.000 0.616 352 A CB -0.753 18.382 19.000 0.226 0.000 0.823 352 A HN 0.317 nan 8.150 nan 0.000 0.442 353 V N -0.078 119.802 119.914 -0.055 0.000 2.453 353 V HA -0.126 3.994 4.120 -0.000 0.000 0.247 353 V C 2.362 178.329 176.094 -0.213 0.000 1.048 353 V CA 2.232 64.281 62.300 -0.417 0.000 1.049 353 V CB -0.511 31.082 31.823 -0.384 0.000 0.672 353 V HN 0.532 nan 8.190 nan 0.000 0.457 354 E N -0.578 119.587 120.200 -0.059 0.000 2.106 354 E HA -0.173 4.177 4.350 -0.000 0.000 0.192 354 E C 1.909 178.511 176.600 0.004 0.000 0.984 354 E CA 1.314 57.698 56.400 -0.027 0.000 0.806 354 E CB -0.331 29.371 29.700 0.004 0.000 0.750 354 E HN 0.694 nan 8.360 nan 0.000 0.458 355 F N 1.415 121.324 119.950 -0.068 0.000 2.128 355 F HA -0.093 4.434 4.527 -0.000 0.000 0.295 355 F C 2.288 178.080 175.800 -0.012 0.000 1.100 355 F CA 1.386 59.357 58.000 -0.049 0.000 1.260 355 F CB -0.237 38.728 39.000 -0.058 0.000 1.009 355 F HN -0.014 nan 8.300 nan 0.000 0.476 356 A N 0.315 123.231 122.820 0.159 0.000 1.933 356 A HA -0.221 4.099 4.320 -0.000 0.000 0.218 356 A C 2.327 179.921 177.584 0.017 0.000 1.175 356 A CA 1.812 53.927 52.037 0.130 0.000 0.628 356 A CB -0.852 18.202 19.000 0.091 0.000 0.814 356 A HN 0.454 nan 8.150 nan 0.000 0.444 357 R N -0.946 119.505 120.500 -0.082 0.000 2.073 357 R HA -0.118 4.222 4.340 -0.000 0.000 0.234 357 R C 2.054 178.303 176.300 -0.085 0.000 1.134 357 R CA 1.688 57.733 56.100 -0.090 0.000 0.952 357 R CB -0.412 29.820 30.300 -0.113 0.000 0.850 357 R HN 0.420 nan 8.270 nan 0.000 0.433 358 L N 0.115 121.266 121.223 -0.121 0.000 2.083 358 L HA -0.174 4.166 4.340 -0.000 0.000 0.209 358 L C 1.996 178.794 176.870 -0.120 0.000 1.083 358 L CA 1.714 56.466 54.840 -0.146 0.000 0.752 358 L CB -0.795 41.138 42.059 -0.210 0.000 0.899 358 L HN 0.242 nan 8.230 nan 0.000 0.433 359 Y N 0.052 120.179 120.300 -0.289 0.000 2.200 359 Y HA -0.082 4.468 4.550 0.000 0.000 0.290 359 Y C 2.372 178.208 175.900 -0.106 0.000 1.137 359 Y CA 1.274 59.236 58.100 -0.230 0.000 1.163 359 Y CB -0.627 37.689 38.460 -0.239 0.000 0.988 359 Y HN 0.231 nan 8.280 nan 0.000 0.518 360 A N -0.860 121.895 122.820 -0.108 0.000 1.933 360 A HA -0.116 4.204 4.320 -0.000 0.000 0.218 360 A C 2.371 179.880 177.584 -0.126 0.000 1.175 360 A CA 1.832 53.785 52.037 -0.141 0.000 0.628 360 A CB -1.233 17.744 19.000 -0.038 0.000 0.814 360 A HN 0.305 nan 8.150 nan 0.000 0.444 361 V N -0.097 119.758 119.914 -0.098 0.000 2.307 361 V HA -0.239 3.881 4.120 -0.000 0.000 0.245 361 V C 2.534 178.590 176.094 -0.062 0.000 1.045 361 V CA 2.194 64.451 62.300 -0.071 0.000 1.024 361 V CB -0.613 31.160 31.823 -0.084 0.000 0.651 361 V HN 0.672 nan 8.190 nan 0.000 0.449 362 E N -0.097 120.041 120.200 -0.104 0.000 2.077 362 E HA -0.194 4.156 4.350 -0.000 0.000 0.193 362 E C 2.246 178.823 176.600 -0.039 0.000 0.989 362 E CA 1.262 57.624 56.400 -0.063 0.000 0.800 362 E CB -0.079 29.570 29.700 -0.085 0.000 0.746 362 E HN 0.540 nan 8.360 nan 0.000 0.452 363 L N 0.325 121.431 121.223 -0.194 0.000 2.046 363 L HA -0.164 4.176 4.340 -0.000 0.000 0.208 363 L C 2.579 179.448 176.870 -0.002 0.000 1.077 363 L CA 1.236 55.977 54.840 -0.166 0.000 0.747 363 L CB -0.353 41.510 42.059 -0.327 0.000 0.896 363 L HN 0.175 nan 8.230 nan 0.000 0.432 364 E N -0.970 119.229 120.200 -0.001 0.000 2.216 364 E HA -0.222 4.128 4.350 -0.000 0.000 0.192 364 E C 2.157 178.811 176.600 0.090 0.000 0.988 364 E CA 0.354 56.779 56.400 0.041 0.000 0.834 364 E CB 0.084 29.795 29.700 0.017 0.000 0.772 364 E HN 0.471 nan 8.360 nan 0.000 0.479 365 H N -0.740 118.332 119.070 0.003 0.000 2.357 365 H HA -0.186 4.370 4.556 0.000 0.000 0.301 365 H C 1.871 177.216 175.328 0.029 0.000 1.082 365 H CA 1.730 57.782 56.048 0.007 0.000 1.342 365 H CB -0.063 29.701 29.762 0.002 0.000 1.389 365 H HN 0.296 nan 8.280 nan 0.000 0.511 366 Y N 1.600 121.894 120.300 -0.009 0.000 2.163 366 Y HA -0.184 4.366 4.550 -0.000 0.000 0.288 366 Y C 2.777 178.633 175.900 -0.074 0.000 1.136 366 Y CA 2.006 60.066 58.100 -0.065 0.000 1.147 366 Y CB -0.244 38.202 38.460 -0.024 0.000 0.987 366 Y HN 0.272 nan 8.280 nan 0.000 0.509 367 E N 0.176 120.445 120.200 0.116 0.000 2.118 367 E HA -0.241 4.109 4.350 -0.000 0.000 0.195 367 E C 2.001 178.558 176.600 -0.072 0.000 0.992 367 E CA 1.514 57.942 56.400 0.046 0.000 0.804 367 E CB -0.031 29.723 29.700 0.091 0.000 0.741 367 E HN 0.502 nan 8.360 nan 0.000 0.458 368 K N -0.026 120.320 120.400 -0.089 0.000 2.103 368 K HA -0.057 4.263 4.320 -0.000 0.000 0.204 368 K C 2.262 178.757 176.600 -0.174 0.000 1.052 368 K CA 0.740 56.964 56.287 -0.106 0.000 0.945 368 K CB 0.030 32.482 32.500 -0.080 0.000 0.722 368 K HN 0.199 nan 8.250 nan 0.000 0.443 369 L N 0.882 121.938 121.223 -0.279 0.000 2.072 369 L HA -0.128 4.212 4.340 -0.000 0.000 0.205 369 L C 1.815 178.499 176.870 -0.310 0.000 1.079 369 L CA 1.049 55.700 54.840 -0.315 0.000 0.752 369 L CB -0.064 41.743 42.059 -0.419 0.000 0.906 369 L HN 0.134 nan 8.230 nan 0.000 0.436 370 E N -0.718 119.224 120.200 -0.429 0.000 2.476 370 E HA 0.114 4.464 4.350 -0.000 0.000 0.199 370 E C 1.567 178.040 176.600 -0.212 0.000 1.021 370 E CA 0.779 56.944 56.400 -0.393 0.000 0.907 370 E CB 0.787 30.059 29.700 -0.714 0.000 0.974 370 E HN 0.445 nan 8.360 nan 0.000 0.489 371 G N 1.192 109.899 108.800 -0.155 0.000 2.253 371 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.251 371 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.251 371 G C 0.533 175.426 174.900 -0.011 0.000 0.998 371 G CA 0.613 45.673 45.100 -0.068 0.000 0.621 371 G HN 0.329 nan 8.290 nan 0.000 0.524 372 V N -2.496 117.426 119.914 0.013 0.000 2.962 372 V HA 0.917 5.037 4.120 -0.000 0.000 0.313 372 V C -2.398 173.820 176.094 0.207 0.000 1.099 372 V CA -2.191 60.171 62.300 0.103 0.000 0.971 372 V CB 2.282 34.172 31.823 0.111 0.000 1.028 372 V HN 0.160 nan 8.190 nan 0.000 0.430 373 P HA 0.376 nan 4.420 nan 0.000 0.276 373 P C -0.267 177.161 177.300 0.214 0.000 1.252 373 P CA -0.477 62.764 63.100 0.235 0.000 0.802 373 P CB 1.064 32.867 31.700 0.172 0.000 1.035 374 L N 0.759 121.989 121.223 0.011 0.000 2.482 374 L HA 0.097 4.437 4.340 -0.000 0.000 0.273 374 L C 1.589 178.442 176.870 -0.029 0.000 1.228 374 L CA 0.112 54.815 54.840 -0.228 0.000 0.827 374 L CB -0.086 41.700 42.059 -0.456 0.000 1.099 374 L HN 0.513 nan 8.230 nan 0.000 0.494 375 T N -1.661 112.881 114.554 -0.020 0.000 2.766 375 T HA 0.015 4.365 4.350 -0.000 0.000 0.295 375 T C 0.890 175.614 174.700 0.040 0.000 1.024 375 T CA -0.303 61.850 62.100 0.090 0.000 1.018 375 T CB 0.406 69.311 68.868 0.061 0.000 1.002 375 T HN 0.419 nan 8.240 nan 0.000 0.532 376 F N 1.333 121.284 119.950 0.001 0.000 2.161 376 F HA 0.012 4.539 4.527 0.000 0.000 0.300 376 F C 2.634 178.392 175.800 -0.069 0.000 1.089 376 F CA 1.646 59.629 58.000 -0.028 0.000 1.282 376 F CB -0.979 37.999 39.000 -0.037 0.000 1.010 376 F HN 0.752 nan 8.300 nan 0.000 0.485 377 A N -0.116 122.663 122.820 -0.069 0.000 1.933 377 A HA -0.064 4.256 4.320 -0.000 0.000 0.218 377 A C 2.486 179.904 177.584 -0.277 0.000 1.175 377 A CA 1.637 53.567 52.037 -0.179 0.000 0.628 377 A CB -1.709 17.249 19.000 -0.071 0.000 0.814 377 A HN 0.473 nan 8.150 nan 0.000 0.444 378 G N -0.479 108.187 108.800 -0.224 0.000 2.421 378 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.217 378 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.217 378 G C 1.653 176.389 174.900 -0.273 0.000 1.143 378 G CA 0.945 45.899 45.100 -0.244 0.000 0.784 378 G HN 0.572 nan 8.290 nan 0.000 0.541 379 K N -0.106 120.105 120.400 -0.315 0.000 2.057 379 K HA 0.077 4.397 4.320 -0.000 0.000 0.206 379 K C 2.368 178.852 176.600 -0.193 0.000 1.050 379 K CA 0.805 56.945 56.287 -0.245 0.000 0.935 379 K CB -0.183 32.125 32.500 -0.321 0.000 0.715 379 K HN 0.323 nan 8.250 nan 0.000 0.439 380 I N 1.252 121.564 120.570 -0.430 0.000 2.252 380 I HA -0.256 3.914 4.170 -0.000 0.000 0.245 380 I C 2.214 178.123 176.117 -0.347 0.000 1.102 380 I CA 0.892 61.942 61.300 -0.417 0.000 1.385 380 I CB -0.327 37.268 38.000 -0.675 0.000 1.064 380 I HN 0.172 nan 8.210 nan 0.000 0.414 381 N N 1.110 119.593 118.700 -0.361 0.000 2.120 381 N HA -0.176 4.564 4.740 -0.000 0.000 0.188 381 N C 1.979 177.426 175.510 -0.105 0.000 1.024 381 N CA 1.430 54.330 53.050 -0.250 0.000 0.852 381 N CB 0.004 38.369 38.487 -0.204 0.000 1.003 381 N HN 0.081 nan 8.380 nan 0.000 0.424 382 R N -0.078 120.380 120.500 -0.071 0.000 2.092 382 R HA -0.059 4.281 4.340 -0.000 0.000 0.231 382 R C 1.957 178.292 176.300 0.057 0.000 1.119 382 R CA 0.505 56.611 56.100 0.009 0.000 0.970 382 R CB -0.970 29.345 30.300 0.025 0.000 0.864 382 R HN 0.312 nan 8.270 nan 0.000 0.440 383 L N 0.837 122.092 121.223 0.054 0.000 2.056 383 L HA -0.035 4.305 4.340 -0.000 0.000 0.207 383 L C 2.229 179.076 176.870 -0.039 0.000 1.078 383 L CA 1.872 56.642 54.840 -0.117 0.000 0.749 383 L CB -0.665 41.246 42.059 -0.248 0.000 0.901 383 L HN 0.111 nan 8.230 nan 0.000 0.433 384 A N -0.524 122.361 122.820 0.108 0.000 1.933 384 A HA -0.156 4.164 4.320 -0.000 0.000 0.218 384 A C 2.248 179.908 177.584 0.125 0.000 1.175 384 A CA 1.949 54.138 52.037 0.253 0.000 0.628 384 A CB -0.827 18.345 19.000 0.286 0.000 0.814 384 A HN 0.499 nan 8.150 nan 0.000 0.444 385 I N -1.286 119.319 120.570 0.059 0.000 2.394 385 I HA -0.222 3.948 4.170 -0.000 0.000 0.251 385 I C 2.670 178.797 176.117 0.017 0.000 1.136 385 I CA 1.248 62.573 61.300 0.041 0.000 1.425 385 I CB -0.157 37.857 38.000 0.023 0.000 1.079 385 I HN 0.368 nan 8.210 nan 0.000 0.425 386 M N -0.181 119.411 119.600 -0.012 0.000 2.156 386 M HA -0.149 4.331 4.480 -0.000 0.000 0.264 386 M C 2.254 178.563 176.300 0.015 0.000 1.067 386 M CA 1.432 56.704 55.300 -0.046 0.000 1.131 386 M CB 0.118 32.622 32.600 -0.161 0.000 1.368 386 M HN 0.039 nan 8.290 nan 0.000 0.416 387 V N 0.086 120.002 119.914 0.003 0.000 2.358 387 V HA -0.238 3.882 4.120 -0.000 0.000 0.246 387 V C 2.165 178.261 176.094 0.004 0.000 1.047 387 V CA 1.703 63.978 62.300 -0.042 0.000 1.035 387 V CB -0.707 30.884 31.823 -0.387 0.000 0.658 387 V HN 0.444 nan 8.190 nan 0.000 0.452 388 R N 0.039 120.563 120.500 0.041 0.000 2.148 388 R HA -0.030 4.310 4.340 -0.000 0.000 0.223 388 R C 2.367 178.691 176.300 0.040 0.000 1.088 388 R CA 1.111 57.246 56.100 0.059 0.000 0.985 388 R CB -0.525 29.827 30.300 0.087 0.000 0.880 388 R HN 0.586 nan 8.270 nan 0.000 0.451 389 G N 0.763 109.582 108.800 0.031 0.000 2.421 389 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.217 389 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.217 389 G C 1.210 176.124 174.900 0.022 0.000 1.143 389 G CA 0.268 45.381 45.100 0.022 0.000 0.784 389 G HN 0.216 nan 8.290 nan 0.000 0.541 390 N N 0.018 118.738 118.700 0.033 0.000 2.376 390 N HA 0.026 4.766 4.740 -0.000 0.000 0.177 390 N C 1.846 177.370 175.510 0.023 0.000 1.024 390 N CA 0.286 53.358 53.050 0.038 0.000 0.893 390 N CB -0.020 38.514 38.487 0.079 0.000 0.980 390 N HN 0.144 nan 8.380 nan 0.000 0.439 391 L N 0.452 121.687 121.223 0.019 0.000 2.313 391 L HA 0.157 4.497 4.340 -0.000 0.000 0.214 391 L C 0.926 177.805 176.870 0.016 0.000 1.119 391 L CA 0.444 55.293 54.840 0.014 0.000 0.809 391 L CB -0.381 41.688 42.059 0.017 0.000 0.933 391 L HN -0.008 nan 8.230 nan 0.000 0.449 400 A N 3.293 126.071 122.820 -0.070 0.000 2.316 400 A HA 0.758 5.078 4.320 -0.000 0.000 0.284 400 A C -0.951 176.541 177.584 -0.153 0.000 1.115 400 A CA -0.394 51.589 52.037 -0.090 0.000 0.812 400 A CB 0.272 19.221 19.000 -0.085 0.000 1.064 400 A HN 0.650 nan 8.150 nan 0.000 0.489 401 L N 2.997 124.152 121.223 -0.112 0.000 2.275 401 L HA 0.373 4.713 4.340 -0.000 0.000 0.288 401 L C -2.230 174.559 176.870 -0.136 0.000 1.046 401 L CA -1.829 52.946 54.840 -0.108 0.000 0.805 401 L CB 1.138 43.210 42.059 0.021 0.000 1.193 401 L HN 0.442 nan 8.230 nan 0.000 0.426 402 P HA 0.189 nan 4.420 nan 0.000 0.272 402 P C -1.052 176.311 177.300 0.105 0.000 1.223 402 P CA -0.354 62.602 63.100 -0.239 0.000 0.784 402 P CB 0.852 32.224 31.700 -0.546 0.000 0.923 403 L N 3.600 124.881 121.223 0.095 0.000 2.376 403 L HA 0.569 4.909 4.340 -0.000 0.000 0.275 403 L C -1.457 175.515 176.870 0.170 0.000 0.987 403 L CA -0.715 54.220 54.840 0.158 0.000 0.828 403 L CB 1.365 43.492 42.059 0.112 0.000 1.249 403 L HN 0.169 nan 8.230 nan 0.000 0.409 404 L N 5.021 126.374 121.223 0.217 0.000 2.329 404 L HA 0.971 5.311 4.340 -0.000 0.000 0.279 404 L C -0.731 176.287 176.870 0.246 0.000 1.014 404 L CA -0.040 54.939 54.840 0.231 0.000 0.814 404 L CB 1.704 43.911 42.059 0.247 0.000 1.257 404 L HN 0.763 nan 8.230 nan 0.000 0.424 405 A N 3.135 126.106 122.820 0.252 0.000 2.355 405 A HA 0.959 5.279 4.320 -0.000 0.000 0.317 405 A C -0.322 177.440 177.584 0.296 0.000 1.094 405 A CA 0.140 52.318 52.037 0.234 0.000 0.764 405 A CB 1.372 20.484 19.000 0.187 0.000 1.230 405 A HN 1.011 nan 8.150 nan 0.000 0.448 406 G N -0.696 108.258 108.800 0.257 0.000 2.687 406 G HA2 0.545 4.505 3.960 -0.000 0.000 0.291 406 G HA3 0.545 4.505 3.960 -0.000 0.000 0.291 406 G C -2.139 172.806 174.900 0.074 0.000 1.420 406 G CA -0.420 44.857 45.100 0.295 0.000 0.796 406 G HN 1.031 nan 8.290 nan 0.000 0.485 407 Y N 0.731 121.019 120.300 -0.020 0.000 2.346 407 Y HA 0.487 5.037 4.550 -0.000 0.000 0.332 407 Y C -1.062 174.683 175.900 -0.260 0.000 0.985 407 Y CA -0.945 57.073 58.100 -0.136 0.000 1.112 407 Y CB 2.207 40.701 38.460 0.057 0.000 1.170 407 Y HN 0.455 nan 8.280 nan 0.000 0.447 408 D N 5.919 125.880 120.400 -0.733 0.000 2.374 408 D HA 0.040 4.680 4.640 -0.000 0.000 0.240 408 D C 0.824 176.791 176.300 -0.555 0.000 1.229 408 D CA 0.271 53.947 54.000 -0.539 0.000 0.895 408 D CB 0.778 41.279 40.800 -0.497 0.000 1.046 408 D HN 0.770 nan 8.370 nan 0.000 0.498 409 I N 3.512 123.792 120.570 -0.484 0.000 2.614 409 I HA -0.176 3.994 4.170 -0.000 0.000 0.258 409 I C 1.214 177.105 176.117 -0.376 0.000 1.189 409 I CA 1.389 62.407 61.300 -0.471 0.000 1.462 409 I CB -0.154 37.385 38.000 -0.767 0.000 1.092 409 I HN 0.468 nan 8.210 nan 0.000 0.442 410 H N -0.320 118.671 119.070 -0.132 0.000 2.529 410 H HA 0.493 5.049 4.556 -0.000 0.000 0.277 410 H C 0.871 176.141 175.328 -0.095 0.000 1.004 410 H CA 0.042 56.041 56.048 -0.082 0.000 1.167 410 H CB 0.006 29.742 29.762 -0.044 0.000 1.445 410 H HN 0.285 nan 8.280 nan 0.000 0.554 411 A N 0.884 123.652 122.820 -0.087 0.000 2.371 411 A HA 0.185 4.505 4.320 -0.000 0.000 0.257 411 A C 1.597 179.135 177.584 -0.077 0.000 1.089 411 A CA 0.035 52.007 52.037 -0.108 0.000 0.794 411 A CB 0.417 19.284 19.000 -0.222 0.000 1.029 411 A HN 0.474 nan 8.150 nan 0.000 0.488 412 S N 1.046 116.716 115.700 -0.051 0.000 2.359 412 S HA -0.151 4.319 4.470 -0.000 0.000 0.224 412 S C 0.575 175.153 174.600 -0.037 0.000 1.035 412 S CA 1.531 59.712 58.200 -0.032 0.000 1.018 412 S CB -0.370 62.816 63.200 -0.023 0.000 0.876 412 S HN 0.779 nan 8.310 nan 0.000 0.448 413 D N 2.532 122.899 120.400 -0.055 0.000 2.443 413 D HA 0.441 5.081 4.640 -0.000 0.000 0.221 413 D C -2.068 174.188 176.300 -0.073 0.000 1.097 413 D CA -2.686 51.285 54.000 -0.047 0.000 0.865 413 D CB 1.539 42.315 40.800 -0.040 0.000 1.034 413 D HN -0.015 nan 8.370 nan 0.000 0.511 414 P HA -0.139 nan 4.420 nan 0.000 0.219 414 P C 1.225 178.542 177.300 0.028 0.000 1.146 414 P CA 0.777 63.878 63.100 0.002 0.000 0.808 414 P CB 0.329 32.081 31.700 0.087 0.000 0.779 415 Q N -0.528 119.280 119.800 0.013 0.000 2.167 415 Q HA -0.053 4.287 4.340 -0.000 0.000 0.202 415 Q C 1.620 177.605 176.000 -0.025 0.000 0.970 415 Q CA 1.736 57.550 55.803 0.018 0.000 0.855 415 Q CB -0.589 28.162 28.738 0.022 0.000 0.911 415 Q HN 0.366 nan 8.270 nan 0.000 0.438 416 S N -1.727 113.931 115.700 -0.071 0.000 2.602 416 S HA 0.438 4.908 4.470 -0.000 0.000 0.240 416 S C 1.312 175.791 174.600 -0.202 0.000 0.992 416 S CA 0.170 58.310 58.200 -0.101 0.000 0.971 416 S CB 0.688 63.849 63.200 -0.066 0.000 0.855 416 S HN 0.218 nan 8.310 nan 0.000 0.481 417 A N 1.296 123.919 122.820 -0.327 0.000 2.209 417 A HA 0.479 4.799 4.320 -0.000 0.000 0.212 417 A C 1.346 178.522 177.584 -0.681 0.000 1.158 417 A CA 0.364 52.029 52.037 -0.619 0.000 0.742 417 A CB -0.959 17.419 19.000 -1.037 0.000 0.790 417 A HN 0.675 nan 8.150 nan 0.000 0.472 418 G N 0.101 108.671 108.800 -0.382 0.000 2.441 418 G HA2 0.456 4.416 3.960 -0.000 0.000 0.243 418 G HA3 0.456 4.416 3.960 -0.000 0.000 0.243 418 G C -0.105 174.643 174.900 -0.253 0.000 1.281 418 G CA -0.417 44.546 45.100 -0.229 0.000 0.854 418 G HN 0.275 nan 8.290 nan 0.000 0.560 419 R N 1.204 121.552 120.500 -0.254 0.000 2.686 419 R HA 0.485 4.825 4.340 -0.000 0.000 0.283 419 R C -1.028 175.265 176.300 -0.012 0.000 0.978 419 R CA -0.769 55.194 56.100 -0.228 0.000 0.897 419 R CB 2.290 32.213 30.300 -0.630 0.000 1.192 419 R HN 0.469 nan 8.270 nan 0.000 0.457 420 I N 1.926 122.525 120.570 0.048 0.000 2.466 420 I HA 0.379 4.549 4.170 -0.000 0.000 0.289 420 I C -0.609 175.583 176.117 0.126 0.000 1.026 420 I CA -1.006 60.356 61.300 0.102 0.000 1.078 420 I CB 2.388 40.424 38.000 0.059 0.000 1.249 420 I HN 0.084 nan 8.210 nan 0.000 0.429 421 V N 4.871 124.886 119.914 0.169 0.000 2.487 421 V HA 0.566 4.686 4.120 -0.000 0.000 0.298 421 V C -0.080 176.067 176.094 0.089 0.000 1.028 421 V CA -0.458 61.919 62.300 0.130 0.000 0.860 421 V CB 1.892 33.815 31.823 0.167 0.000 0.991 421 V HN 0.859 nan 8.190 nan 0.000 0.427 422 S N 3.894 119.580 115.700 -0.024 0.000 2.638 422 S HA 0.877 5.347 4.470 -0.000 0.000 0.302 422 S C -1.144 173.332 174.600 -0.207 0.000 1.096 422 S CA -0.668 57.543 58.200 0.018 0.000 0.953 422 S CB 1.982 65.196 63.200 0.023 0.000 1.107 422 S HN 0.311 nan 8.310 nan 0.000 0.503 423 F N 1.039 121.011 119.950 0.036 0.000 2.520 423 F HA 0.445 4.972 4.527 -0.000 0.000 0.322 423 F C 0.094 175.894 175.800 -0.000 0.000 1.103 423 F CA -0.679 57.341 58.000 0.033 0.000 0.926 423 F CB 1.809 40.821 39.000 0.020 0.000 1.154 423 F HN 0.777 nan 8.300 nan 0.000 0.453 424 D N 1.255 121.727 120.400 0.120 0.000 2.432 424 D HA 0.447 5.087 4.640 -0.000 0.000 0.258 424 D C 1.039 177.387 176.300 0.080 0.000 1.146 424 D CA -0.461 53.575 54.000 0.060 0.000 1.015 424 D CB 0.746 41.545 40.800 -0.002 0.000 1.107 424 D HN 0.530 nan 8.370 nan 0.000 0.529 425 A N 0.314 123.157 122.820 0.040 0.000 1.958 425 A HA -0.105 4.215 4.320 -0.000 0.000 0.221 425 A C 2.082 179.689 177.584 0.039 0.000 1.178 425 A CA 2.327 54.382 52.037 0.031 0.000 0.642 425 A CB -1.393 17.614 19.000 0.012 0.000 0.816 425 A HN 0.736 nan 8.150 nan 0.000 0.453 426 A N -2.027 120.818 122.820 0.042 0.000 2.238 426 A HA 0.413 4.733 4.320 -0.000 0.000 0.208 426 A C 1.749 179.384 177.584 0.085 0.000 1.177 426 A CA 1.168 53.233 52.037 0.046 0.000 0.804 426 A CB -0.972 18.043 19.000 0.026 0.000 0.823 426 A HN 2.004 nan 8.150 nan 0.000 0.482 427 G N -1.735 107.146 108.800 0.136 0.000 2.137 427 G HA2 -0.015 3.945 3.960 -0.000 0.000 0.237 427 G HA3 -0.015 3.945 3.960 -0.000 0.000 0.237 427 G C 0.518 175.633 174.900 0.359 0.000 1.002 427 G CA 0.127 45.371 45.100 0.240 0.000 0.702 427 G HN 1.385 nan 8.290 nan 0.000 0.515 428 G N 0.346 109.275 108.800 0.215 0.000 2.338 428 G HA2 0.548 4.508 3.960 -0.000 0.000 0.298 428 G HA3 0.548 4.508 3.960 -0.000 0.000 0.298 428 G C 0.719 175.566 174.900 -0.089 0.000 1.140 428 G CA -0.210 44.938 45.100 0.081 0.000 0.860 428 G HN 0.877 nan 8.290 nan 0.000 0.470 429 W N 2.309 123.409 121.300 -0.332 0.000 2.161 429 W HA 0.566 5.226 4.660 -0.000 0.000 0.344 429 W C -0.751 175.533 176.519 -0.393 0.000 1.262 429 W CA -0.995 55.908 57.345 -0.736 0.000 1.270 429 W CB 0.593 29.645 29.460 -0.680 0.000 1.126 429 W HN 0.338 nan 8.180 nan 0.000 0.598 430 N N 2.065 120.636 118.700 -0.216 0.000 2.503 430 N HA 0.298 5.038 4.740 -0.000 0.000 0.287 430 N C -1.680 173.829 175.510 -0.003 0.000 1.096 430 N CA -0.541 52.387 53.050 -0.202 0.000 0.936 430 N CB 1.631 39.995 38.487 -0.206 0.000 1.570 430 N HN 0.453 nan 8.380 nan 0.000 0.504 431 I N 2.295 122.913 120.570 0.080 0.000 2.352 431 I HA 0.114 4.284 4.170 -0.000 0.000 0.290 431 I C 0.471 176.592 176.117 0.007 0.000 1.036 431 I CA -0.467 60.905 61.300 0.120 0.000 1.336 431 I CB 0.810 38.934 38.000 0.207 0.000 1.407 431 I HN 0.182 nan 8.210 nan 0.000 0.497 432 E N 6.828 127.019 120.200 -0.016 0.000 2.257 432 E HA 0.059 4.409 4.350 -0.000 0.000 0.278 432 E C 0.373 176.919 176.600 -0.090 0.000 1.049 432 E CA 0.067 56.420 56.400 -0.078 0.000 0.876 432 E CB 1.075 30.714 29.700 -0.103 0.000 1.035 432 E HN 0.454 nan 8.360 nan 0.000 0.419 433 E N 1.887 122.021 120.200 -0.110 0.000 2.476 433 E HA -0.026 4.324 4.350 -0.000 0.000 0.199 433 E C 0.731 177.248 176.600 -0.139 0.000 1.021 433 E CA 0.088 56.430 56.400 -0.097 0.000 0.907 433 E CB 0.521 30.179 29.700 -0.071 0.000 0.974 433 E HN 0.400 nan 8.360 nan 0.000 0.489 434 E N 0.041 120.098 120.200 -0.238 0.000 2.274 434 E HA -0.065 4.285 4.350 -0.000 0.000 0.194 434 E C 1.395 177.700 176.600 -0.493 0.000 0.996 434 E CA 0.967 57.142 56.400 -0.374 0.000 0.840 434 E CB 0.302 29.661 29.700 -0.568 0.000 0.772 434 E HN 0.401 nan 8.360 nan 0.000 0.491 435 G N 0.348 108.909 108.800 -0.398 0.000 2.259 435 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.217 435 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.217 435 G C 0.058 174.762 174.900 -0.327 0.000 1.001 435 G CA 0.207 45.110 45.100 -0.328 0.000 0.627 435 G HN 0.296 nan 8.290 nan 0.000 0.501 436 Y N -1.255 118.847 120.300 -0.330 0.000 2.625 436 Y HA 0.894 5.444 4.550 -0.000 0.000 0.338 436 Y C -0.644 175.191 175.900 -0.107 0.000 1.123 436 Y CA -1.315 56.665 58.100 -0.199 0.000 1.046 436 Y CB 1.200 39.507 38.460 -0.255 0.000 1.299 436 Y HN 0.413 nan 8.280 nan 0.000 0.464 437 Q N 1.293 121.177 119.800 0.141 0.000 2.578 437 Q HA 0.860 5.200 4.340 -0.000 0.000 0.284 437 Q C -2.118 173.960 176.000 0.130 0.000 0.960 437 Q CA -0.239 55.618 55.803 0.090 0.000 0.809 437 Q CB 2.547 31.296 28.738 0.017 0.000 1.462 437 Q HN 1.352 nan 8.270 nan 0.000 0.392 438 A N 0.958 123.838 122.820 0.099 0.000 2.549 438 A HA 0.829 5.149 4.320 -0.000 0.000 0.297 438 A C -1.369 176.251 177.584 0.059 0.000 1.061 438 A CA -0.026 52.063 52.037 0.087 0.000 0.690 438 A CB 1.318 20.374 19.000 0.093 0.000 1.287 438 A HN 1.257 nan 8.150 nan 0.000 0.402 439 V N -0.794 119.153 119.914 0.055 0.000 2.962 439 V HA 1.043 5.163 4.120 -0.000 0.000 0.313 439 V C 0.270 176.385 176.094 0.035 0.000 1.099 439 V CA 0.142 62.466 62.300 0.039 0.000 0.971 439 V CB 0.955 32.802 31.823 0.040 0.000 1.028 439 V HN 2.889 nan 8.190 nan 0.000 0.430 440 G N 2.531 111.344 108.800 0.023 0.000 2.384 440 G HA2 0.118 4.078 3.960 -0.000 0.000 0.668 440 G HA3 0.118 4.078 3.960 -0.000 0.000 0.668 440 G C 0.482 175.397 174.900 0.025 0.000 1.280 440 G CA 0.332 45.447 45.100 0.024 0.000 0.992 440 G HN 2.215 nan 8.290 nan 0.000 0.512 441 S N -1.244 114.477 115.700 0.036 0.000 2.474 441 S HA 0.253 4.723 4.470 -0.000 0.000 0.235 441 S C 1.884 176.539 174.600 0.093 0.000 0.997 441 S CA 1.793 60.022 58.200 0.048 0.000 0.949 441 S CB 0.195 63.427 63.200 0.052 0.000 0.766 441 S HN 2.136 nan 8.310 nan 0.000 0.517 442 G N 1.088 109.960 108.800 0.119 0.000 3.575 442 G HA2 0.305 4.265 3.960 -0.000 0.000 0.273 442 G HA3 0.305 4.265 3.960 -0.000 0.000 0.273 442 G C 1.101 176.094 174.900 0.156 0.000 1.053 442 G CA 0.270 45.514 45.100 0.241 0.000 0.803 442 G HN 0.574 nan 8.290 nan 0.000 0.528 443 S N 0.498 116.226 115.700 0.048 0.000 2.368 443 S HA -0.101 4.369 4.470 -0.000 0.000 0.225 443 S C 2.150 176.739 174.600 -0.018 0.000 1.030 443 S CA 0.720 58.934 58.200 0.024 0.000 0.999 443 S CB -0.227 62.977 63.200 0.008 0.000 0.844 443 S HN 0.091 nan 8.310 nan 0.000 0.459 444 L N 0.547 121.679 121.223 -0.152 0.000 2.093 444 L HA 0.173 4.513 4.340 -0.000 0.000 0.208 444 L C 2.275 179.035 176.870 -0.183 0.000 1.085 444 L CA 1.312 56.008 54.840 -0.239 0.000 0.755 444 L CB -1.462 40.335 42.059 -0.437 0.000 0.904 444 L HN 0.268 nan 8.230 nan 0.000 0.435 445 F N -0.672 119.287 119.950 0.016 0.000 2.206 445 F HA -0.047 4.480 4.527 -0.000 0.000 0.298 445 F C 2.418 178.225 175.800 0.012 0.000 1.090 445 F CA 0.846 58.853 58.000 0.011 0.000 1.323 445 F CB -1.223 37.779 39.000 0.003 0.000 1.028 445 F HN 0.045 nan 8.300 nan 0.000 0.492 446 A N -0.153 122.788 122.820 0.202 0.000 1.929 446 A HA -0.125 4.195 4.320 -0.000 0.000 0.216 446 A C 2.256 179.874 177.584 0.058 0.000 1.176 446 A CA 1.225 53.334 52.037 0.119 0.000 0.628 446 A CB -0.507 18.558 19.000 0.109 0.000 0.816 446 A HN 0.261 nan 8.150 nan 0.000 0.444 447 K N -0.291 120.150 120.400 0.068 0.000 2.097 447 K HA -0.045 4.275 4.320 -0.000 0.000 0.205 447 K C 2.305 178.926 176.600 0.035 0.000 1.050 447 K CA 1.320 57.660 56.287 0.088 0.000 0.938 447 K CB -0.138 32.447 32.500 0.142 0.000 0.718 447 K HN 0.403 nan 8.250 nan 0.000 0.442 448 S N 0.259 115.987 115.700 0.047 0.000 2.402 448 S HA -0.120 4.350 4.470 -0.000 0.000 0.229 448 S C 1.953 176.568 174.600 0.024 0.000 1.021 448 S CA 1.278 59.507 58.200 0.048 0.000 0.974 448 S CB -0.100 63.146 63.200 0.077 0.000 0.800 448 S HN 0.297 nan 8.310 nan 0.000 0.484 449 S N 0.910 116.623 115.700 0.022 0.000 2.362 449 S HA 0.082 4.552 4.470 -0.000 0.000 0.221 449 S C 1.885 176.438 174.600 -0.078 0.000 1.032 449 S CA 0.807 59.011 58.200 0.007 0.000 0.973 449 S CB -0.262 62.965 63.200 0.046 0.000 0.849 449 S HN 0.436 nan 8.310 nan 0.000 0.465 450 M N 1.070 120.548 119.600 -0.204 0.000 2.279 450 M HA -0.066 4.414 4.480 -0.000 0.000 0.264 450 M C 2.261 178.248 176.300 -0.520 0.000 1.062 450 M CA 1.242 56.280 55.300 -0.438 0.000 1.099 450 M CB -0.281 31.836 32.600 -0.805 0.000 1.394 450 M HN 0.302 nan 8.290 nan 0.000 0.426 451 K N 0.588 120.764 120.400 -0.373 0.000 2.103 451 K HA -0.168 4.152 4.320 -0.000 0.000 0.207 451 K C 1.721 178.331 176.600 0.016 0.000 1.048 451 K CA 1.187 57.425 56.287 -0.083 0.000 0.930 451 K CB 0.183 32.717 32.500 0.057 0.000 0.716 451 K HN 0.146 nan 8.250 nan 0.000 0.444 452 K N 0.213 120.611 120.400 -0.004 0.000 2.314 452 K HA 0.039 4.359 4.320 -0.000 0.000 0.198 452 K C 1.765 178.379 176.600 0.023 0.000 1.045 452 K CA 0.567 56.868 56.287 0.023 0.000 0.988 452 K CB 0.353 32.865 32.500 0.020 0.000 0.783 452 K HN 0.247 nan 8.250 nan 0.000 0.484 453 L N -0.815 120.412 121.223 0.006 0.000 2.664 453 L HA 0.103 4.443 4.340 -0.000 0.000 0.233 453 L C 1.849 178.749 176.870 0.050 0.000 1.113 453 L CA -0.082 54.767 54.840 0.015 0.000 0.896 453 L CB -0.155 41.904 42.059 -0.000 0.000 1.163 453 L HN -0.042 nan 8.230 nan 0.000 0.497 454 Y N 1.754 122.012 120.300 -0.070 0.000 2.256 454 Y HA -0.298 4.252 4.550 0.000 0.000 0.288 454 Y C 2.843 178.766 175.900 0.038 0.000 1.155 454 Y CA 1.346 59.441 58.100 -0.010 0.000 1.203 454 Y CB -0.213 38.277 38.460 0.051 0.000 0.980 454 Y HN 0.299 nan 8.280 nan 0.000 0.530 455 S N -0.690 115.001 115.700 -0.015 0.000 2.419 455 S HA -0.273 4.197 4.470 -0.000 0.000 0.235 455 S C 1.681 176.216 174.600 -0.109 0.000 1.019 455 S CA 1.516 59.674 58.200 -0.069 0.000 0.982 455 S CB -0.579 62.622 63.200 0.002 0.000 0.789 455 S HN 0.669 nan 8.310 nan 0.000 0.490 456 Q N 0.560 120.307 119.800 -0.090 0.000 2.378 456 Q HA 0.169 4.509 4.340 -0.000 0.000 0.205 456 Q C -0.132 175.803 176.000 -0.107 0.000 0.954 456 Q CA 0.321 56.077 55.803 -0.078 0.000 0.901 456 Q CB -0.026 28.685 28.738 -0.046 0.000 0.981 456 Q HN 0.411 nan 8.270 nan 0.000 0.483 457 V N 2.399 122.203 119.914 -0.184 0.000 2.364 457 V HA -0.008 4.112 4.120 -0.000 0.000 0.252 457 V C 1.059 177.060 176.094 -0.156 0.000 1.075 457 V CA 0.903 63.096 62.300 -0.177 0.000 1.033 457 V CB 0.325 32.007 31.823 -0.235 0.000 1.116 457 V HN 0.361 nan 8.190 nan 0.000 0.488 458 T N -0.821 113.685 114.554 -0.081 0.000 3.040 458 T HA 0.248 4.598 4.350 -0.000 0.000 0.266 458 T C 0.186 174.890 174.700 0.007 0.000 1.005 458 T CA 0.064 62.140 62.100 -0.041 0.000 0.906 458 T CB 0.212 69.054 68.868 -0.043 0.000 1.082 458 T HN 0.727 nan 8.240 nan 0.000 0.531 459 D N -0.966 119.419 120.400 -0.024 0.000 2.792 459 D HA 0.219 4.859 4.640 -0.000 0.000 0.335 459 D C 1.039 177.057 176.300 -0.470 0.000 1.353 459 D CA -0.388 53.563 54.000 -0.081 0.000 0.839 459 D CB 0.811 41.556 40.800 -0.091 0.000 1.396 459 D HN -0.006 nan 8.370 nan 0.000 0.479 460 G N -0.251 107.997 108.800 -0.920 0.000 2.422 460 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.218 460 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.218 460 G C 0.873 175.438 174.900 -0.557 0.000 1.146 460 G CA 1.098 45.395 45.100 -1.339 0.000 0.769 460 G HN 0.492 nan 8.290 nan 0.000 0.547 461 D N 0.662 120.868 120.400 -0.322 0.000 2.097 461 D HA -0.044 4.596 4.640 -0.000 0.000 0.197 461 D C 2.824 179.036 176.300 -0.147 0.000 0.984 461 D CA 1.122 55.011 54.000 -0.185 0.000 0.826 461 D CB -0.188 40.534 40.800 -0.130 0.000 0.973 461 D HN 0.245 nan 8.370 nan 0.000 0.460 462 S N 0.269 115.882 115.700 -0.144 0.000 2.402 462 S HA -0.056 4.414 4.470 -0.000 0.000 0.229 462 S C 2.064 176.622 174.600 -0.071 0.000 1.021 462 S CA 1.010 59.153 58.200 -0.095 0.000 0.974 462 S CB -0.350 62.798 63.200 -0.086 0.000 0.800 462 S HN 0.374 nan 8.310 nan 0.000 0.484 463 G N 1.699 110.437 108.800 -0.103 0.000 2.402 463 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.216 463 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.216 463 G C 1.375 176.284 174.900 0.015 0.000 1.162 463 G CA 0.754 45.852 45.100 -0.004 0.000 0.777 463 G HN 0.431 nan 8.290 nan 0.000 0.539 464 L N 0.469 121.663 121.223 -0.047 0.000 2.093 464 L HA 0.171 4.511 4.340 -0.000 0.000 0.208 464 L C 2.692 179.556 176.870 -0.010 0.000 1.085 464 L CA 1.916 56.745 54.840 -0.018 0.000 0.755 464 L CB -0.529 41.499 42.059 -0.051 0.000 0.904 464 L HN 0.225 nan 8.230 nan 0.000 0.435 465 R N -1.114 119.367 120.500 -0.031 0.000 2.073 465 R HA -0.120 4.220 4.340 -0.000 0.000 0.234 465 R C 2.066 178.362 176.300 -0.006 0.000 1.134 465 R CA 1.871 57.954 56.100 -0.029 0.000 0.952 465 R CB -0.290 29.983 30.300 -0.046 0.000 0.850 465 R HN 0.335 nan 8.270 nan 0.000 0.433 466 V N 1.017 120.935 119.914 0.007 0.000 2.358 466 V HA -0.194 3.926 4.120 -0.000 0.000 0.246 466 V C 2.458 178.580 176.094 0.047 0.000 1.047 466 V CA 1.813 64.129 62.300 0.027 0.000 1.035 466 V CB -0.631 31.220 31.823 0.046 0.000 0.658 466 V HN 0.542 nan 8.190 nan 0.000 0.452 467 A N -0.138 122.720 122.820 0.063 0.000 1.908 467 A HA -0.170 4.150 4.320 -0.000 0.000 0.218 467 A C 2.380 180.010 177.584 0.076 0.000 1.181 467 A CA 2.157 54.240 52.037 0.078 0.000 0.627 467 A CB -0.666 18.388 19.000 0.089 0.000 0.818 467 A HN 0.349 nan 8.150 nan 0.000 0.445 468 V N -0.256 119.697 119.914 0.065 0.000 2.427 468 V HA -0.235 3.885 4.120 -0.000 0.000 0.248 468 V C 2.460 178.619 176.094 0.108 0.000 1.051 468 V CA 2.228 64.578 62.300 0.082 0.000 1.048 468 V CB -0.654 31.202 31.823 0.055 0.000 0.666 468 V HN 0.748 nan 8.190 nan 0.000 0.456 469 E N 0.083 120.326 120.200 0.071 0.000 2.106 469 E HA -0.165 4.185 4.350 -0.000 0.000 0.192 469 E C 2.242 178.920 176.600 0.129 0.000 0.984 469 E CA 1.111 57.560 56.400 0.083 0.000 0.806 469 E CB -0.184 29.528 29.700 0.020 0.000 0.750 469 E HN 0.579 nan 8.360 nan 0.000 0.458 470 A N 0.752 123.627 122.820 0.091 0.000 1.898 470 A HA -0.131 4.189 4.320 -0.000 0.000 0.216 470 A C 2.127 179.776 177.584 0.107 0.000 1.181 470 A CA 0.890 52.977 52.037 0.083 0.000 0.620 470 A CB -0.541 18.490 19.000 0.052 0.000 0.819 470 A HN 0.287 nan 8.150 nan 0.000 0.442 471 L N -2.219 119.073 121.223 0.114 0.000 2.093 471 L HA -0.171 4.169 4.340 -0.000 0.000 0.208 471 L C 2.552 179.483 176.870 0.101 0.000 1.085 471 L CA 1.566 56.468 54.840 0.104 0.000 0.755 471 L CB -0.494 41.627 42.059 0.103 0.000 0.904 471 L HN 0.613 nan 8.230 nan 0.000 0.435 472 Y N 0.867 121.185 120.300 0.030 0.000 2.200 472 Y HA -0.279 4.271 4.550 0.000 0.000 0.290 472 Y C 2.333 178.231 175.900 -0.003 0.000 1.137 472 Y CA 1.711 59.821 58.100 0.016 0.000 1.163 472 Y CB -0.046 38.426 38.460 0.020 0.000 0.988 472 Y HN 0.201 nan 8.280 nan 0.000 0.518 473 D N -0.138 120.339 120.400 0.129 0.000 2.178 473 D HA -0.121 4.519 4.640 -0.000 0.000 0.202 473 D C 2.191 178.459 176.300 -0.053 0.000 0.974 473 D CA 1.168 55.192 54.000 0.039 0.000 0.841 473 D CB -0.272 40.591 40.800 0.104 0.000 0.953 473 D HN 0.496 nan 8.370 nan 0.000 0.478 474 A N 1.138 123.964 122.820 0.011 0.000 1.898 474 A HA -0.016 4.304 4.320 -0.000 0.000 0.216 474 A C 2.320 179.847 177.584 -0.095 0.000 1.181 474 A CA 1.907 53.970 52.037 0.044 0.000 0.620 474 A CB -0.542 18.522 19.000 0.106 0.000 0.819 474 A HN 0.223 nan 8.150 nan 0.000 0.442 475 A N -0.409 122.325 122.820 -0.143 0.000 1.969 475 A HA -0.146 4.174 4.320 -0.000 0.000 0.218 475 A C 1.815 179.232 177.584 -0.279 0.000 1.169 475 A CA 1.984 53.902 52.037 -0.199 0.000 0.635 475 A CB -0.560 18.307 19.000 -0.222 0.000 0.810 475 A HN 0.464 nan 8.150 nan 0.000 0.445 476 D N -0.519 119.664 120.400 -0.361 0.000 2.219 476 D HA -0.086 4.554 4.640 -0.000 0.000 0.205 476 D C 0.761 176.860 176.300 -0.334 0.000 0.970 476 D CA 1.227 55.020 54.000 -0.345 0.000 0.851 476 D CB 0.011 40.616 40.800 -0.326 0.000 0.943 476 D HN 0.367 nan 8.370 nan 0.000 0.488 477 D N -1.019 119.093 120.400 -0.481 0.000 2.449 477 D HA 0.076 4.716 4.640 -0.000 0.000 0.210 477 D C -0.462 175.472 176.300 -0.610 0.000 1.094 477 D CA 0.066 53.621 54.000 -0.742 0.000 0.846 477 D CB 0.544 40.443 40.800 -1.501 0.000 1.003 477 D HN 0.163 nan 8.370 nan 0.000 0.504 478 D N -0.357 119.842 120.400 -0.336 0.000 2.549 478 D HA 0.112 4.752 4.640 -0.000 0.000 0.251 478 D C 1.133 177.397 176.300 -0.061 0.000 1.153 478 D CA -0.393 53.568 54.000 -0.066 0.000 0.861 478 D CB 1.463 42.344 40.800 0.135 0.000 1.207 478 D HN -0.185 nan 8.370 nan 0.000 0.543 479 S N 2.564 118.239 115.700 -0.042 0.000 2.469 479 S HA -0.120 4.350 4.470 -0.000 0.000 0.238 479 S C 1.829 176.415 174.600 -0.023 0.000 0.998 479 S CA 0.664 58.840 58.200 -0.041 0.000 0.957 479 S CB -0.135 63.046 63.200 -0.032 0.000 0.764 479 S HN 0.464 nan 8.310 nan 0.000 0.514 480 A N 0.818 123.638 122.820 -0.000 0.000 2.169 480 A HA 0.281 4.601 4.320 -0.000 0.000 0.212 480 A C 1.042 178.629 177.584 0.004 0.000 1.153 480 A CA 0.485 52.526 52.037 0.006 0.000 0.756 480 A CB -0.359 18.654 19.000 0.022 0.000 0.813 480 A HN 0.460 nan 8.150 nan 0.000 0.471 481 T N 0.497 115.049 114.554 -0.003 0.000 2.794 481 T HA 0.522 4.872 4.350 -0.000 0.000 0.280 481 T C 0.294 174.972 174.700 -0.036 0.000 0.987 481 T CA 0.025 62.121 62.100 -0.007 0.000 0.993 481 T CB 1.527 70.401 68.868 0.009 0.000 0.939 481 T HN 0.312 nan 8.240 nan 0.000 0.449 482 G N 1.585 110.367 108.800 -0.031 0.000 2.338 482 G HA2 0.561 4.521 3.960 -0.000 0.000 0.298 482 G HA3 0.561 4.521 3.960 -0.000 0.000 0.298 482 G C 0.393 175.259 174.900 -0.056 0.000 1.140 482 G CA -0.614 44.456 45.100 -0.049 0.000 0.860 482 G HN 0.862 nan 8.290 nan 0.000 0.470 483 G N 1.284 110.031 108.800 -0.087 0.000 2.557 483 G HA2 0.575 4.535 3.960 -0.000 0.000 0.292 483 G HA3 0.575 4.535 3.960 -0.000 0.000 0.292 483 G C -2.521 172.353 174.900 -0.044 0.000 1.237 483 G CA -1.126 43.922 45.100 -0.086 0.000 0.978 483 G HN 0.512 nan 8.290 nan 0.000 0.498 484 P HA 0.149 nan 4.420 nan 0.000 0.271 484 P C -0.883 176.319 177.300 -0.164 0.000 1.226 484 P CA -0.074 62.997 63.100 -0.048 0.000 0.765 484 P CB 0.880 32.718 31.700 0.229 0.000 0.835 485 D N 3.461 123.650 120.400 -0.352 0.000 2.411 485 D HA 0.081 4.721 4.640 -0.000 0.000 0.225 485 D C 0.702 176.805 176.300 -0.329 0.000 1.156 485 D CA -0.225 53.616 54.000 -0.265 0.000 0.874 485 D CB 0.517 41.183 40.800 -0.223 0.000 1.034 485 D HN 0.039 nan 8.370 nan 0.000 0.502 486 L N 3.934 125.072 121.223 -0.143 0.000 2.291 486 L HA -0.058 4.282 4.340 -0.000 0.000 0.214 486 L C 2.265 179.124 176.870 -0.018 0.000 1.120 486 L CA 0.705 55.529 54.840 -0.027 0.000 0.799 486 L CB -0.241 41.856 42.059 0.064 0.000 0.925 486 L HN 0.336 nan 8.230 nan 0.000 0.446 487 V N -0.745 119.143 119.914 -0.044 0.000 2.323 487 V HA -0.194 3.926 4.120 -0.000 0.000 0.244 487 V C 2.389 178.462 176.094 -0.035 0.000 1.041 487 V CA 1.536 63.820 62.300 -0.027 0.000 1.025 487 V CB -0.404 31.402 31.823 -0.028 0.000 0.656 487 V HN 0.387 nan 8.190 nan 0.000 0.451 488 R N -0.180 120.277 120.500 -0.072 0.000 2.280 488 R HA 0.245 4.585 4.340 -0.000 0.000 0.195 488 R C 1.452 177.708 176.300 -0.074 0.000 0.935 488 R CA 0.650 56.711 56.100 -0.066 0.000 1.033 488 R CB 0.223 30.476 30.300 -0.077 0.000 0.964 488 R HN 0.574 nan 8.270 nan 0.000 0.489 489 G N 2.061 110.785 108.800 -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 -0.078 174.686 174.900 -0.227 0.000 1.060 489 G CA -0.100 44.953 45.100 -0.078 0.000 0.833 489 G HN 0.231 nan 8.290 nan 0.000 0.498 490 I N -0.258 119.996 120.570 -0.527 0.000 2.362 490 I HA 0.681 4.851 4.170 -0.000 0.000 0.289 490 I C -0.044 175.644 176.117 -0.714 0.000 0.994 490 I CA -0.935 60.130 61.300 -0.392 0.000 1.158 490 I CB 1.029 38.908 38.000 -0.201 0.000 1.315 490 I HN -0.016 nan 8.210 nan 0.000 0.451 491 F N 5.547 125.504 119.950 0.012 0.000 2.611 491 F HA 0.586 5.113 4.527 0.000 0.000 0.324 491 F C -2.275 173.533 175.800 0.013 0.000 1.061 491 F CA -2.588 55.423 58.000 0.018 0.000 0.954 491 F CB 0.927 39.937 39.000 0.016 0.000 1.301 491 F HN 0.184 nan 8.300 nan 0.000 0.482 492 P HA 0.098 nan 4.420 nan 0.000 0.267 492 P C -0.516 176.842 177.300 0.097 0.000 1.200 492 P CA -0.071 63.099 63.100 0.116 0.000 0.772 492 P CB 0.385 32.155 31.700 0.118 0.000 0.855 493 T N -0.404 114.178 114.554 0.047 0.000 2.922 493 T HA 0.764 5.114 4.350 -0.000 0.000 0.285 493 T C -0.387 174.323 174.700 0.017 0.000 1.005 493 T CA -0.710 61.400 62.100 0.016 0.000 1.061 493 T CB 1.250 70.094 68.868 -0.041 0.000 1.007 493 T HN 0.437 nan 8.240 nan 0.000 0.502 494 A N 1.326 124.154 122.820 0.012 0.000 2.572 494 A HA 0.731 5.051 4.320 -0.000 0.000 0.295 494 A C -1.187 176.411 177.584 0.024 0.000 1.072 494 A CA -0.829 51.224 52.037 0.027 0.000 0.691 494 A CB 1.848 20.871 19.000 0.038 0.000 1.291 494 A HN 0.887 nan 8.150 nan 0.000 0.404 495 V N 1.988 121.931 119.914 0.048 0.000 2.638 495 V HA 0.506 4.626 4.120 -0.000 0.000 0.306 495 V C -0.690 175.461 176.094 0.094 0.000 1.052 495 V CA -0.241 62.094 62.300 0.059 0.000 0.885 495 V CB 1.716 33.580 31.823 0.067 0.000 0.999 495 V HN 0.756 nan 8.190 nan 0.000 0.424 496 I N 5.377 126.003 120.570 0.093 0.000 2.404 496 I HA 0.549 4.719 4.170 -0.000 0.000 0.293 496 I C -0.826 175.370 176.117 0.131 0.000 0.992 496 I CA -0.436 60.954 61.300 0.149 0.000 1.149 496 I CB 1.770 39.843 38.000 0.120 0.000 1.315 496 I HN 0.444 nan 8.210 nan 0.000 0.446 497 I N 5.766 126.434 120.570 0.163 0.000 2.447 497 I HA 0.381 4.551 4.170 -0.000 0.000 0.287 497 I C -1.031 175.106 176.117 0.032 0.000 1.023 497 I CA -0.545 60.815 61.300 0.099 0.000 1.083 497 I CB 1.589 39.683 38.000 0.157 0.000 1.245 497 I HN 0.545 nan 8.210 nan 0.000 0.434 498 D N 4.796 125.122 120.400 -0.124 0.000 2.846 498 D HA 0.470 5.110 4.640 -0.000 0.000 0.273 498 D C 0.912 176.724 176.300 -0.814 0.000 1.145 498 D CA -0.496 53.250 54.000 -0.422 0.000 1.091 498 D CB 0.657 41.389 40.800 -0.114 0.000 1.364 498 D HN 0.336 nan 8.370 nan 0.000 0.613 499 A N -0.628 121.710 122.820 -0.803 0.000 2.019 499 A HA -0.119 4.201 4.320 -0.000 0.000 0.219 499 A C 1.245 178.804 177.584 -0.042 0.000 1.164 499 A CA 1.546 53.294 52.037 -0.481 0.000 0.644 499 A CB -0.751 18.137 19.000 -0.187 0.000 0.805 499 A HN 0.522 nan 8.150 nan 0.000 0.449 500 D N -0.730 119.625 120.400 -0.075 0.000 2.340 500 D HA 0.338 4.978 4.640 -0.000 0.000 0.220 500 D C 1.073 177.302 176.300 -0.119 0.000 1.039 500 D CA 1.210 55.188 54.000 -0.036 0.000 0.866 500 D CB 0.189 40.965 40.800 -0.039 0.000 0.913 500 D HN 0.598 nan 8.370 nan 0.000 0.523 501 G N 0.466 109.140 108.800 -0.210 0.000 2.525 501 G HA2 0.122 4.082 3.960 -0.000 0.000 0.685 501 G HA3 0.122 4.082 3.960 -0.000 0.000 0.685 501 G C -0.831 173.925 174.900 -0.240 0.000 1.290 501 G CA -0.495 44.312 45.100 -0.489 0.000 0.915 501 G HN 0.318 nan 8.290 nan 0.000 0.548 502 A N -0.595 122.089 122.820 -0.226 0.000 2.320 502 A HA 0.854 5.174 4.320 -0.000 0.000 0.287 502 A C 0.601 178.156 177.584 -0.048 0.000 1.181 502 A CA 0.368 52.362 52.037 -0.071 0.000 0.831 502 A CB 0.505 19.493 19.000 -0.020 0.000 1.102 502 A HN 2.341 nan 8.150 nan 0.000 0.513 503 V N 0.086 119.994 119.914 -0.010 0.000 2.876 503 V HA 0.541 4.661 4.120 -0.000 0.000 0.312 503 V C -0.736 175.364 176.094 0.011 0.000 1.085 503 V CA -1.169 61.127 62.300 -0.005 0.000 0.945 503 V CB 1.996 33.812 31.823 -0.011 0.000 1.017 503 V HN 0.732 nan 8.190 nan 0.000 0.428 504 D N 2.125 122.529 120.400 0.006 0.000 2.308 504 D HA 0.365 5.005 4.640 -0.000 0.000 0.251 504 D C -0.146 176.155 176.300 0.002 0.000 1.127 504 D CA 0.088 54.091 54.000 0.004 0.000 0.876 504 D CB 2.195 42.995 40.800 -0.000 0.000 1.176 504 D HN 0.499 nan 8.370 nan 0.000 0.446 505 V N 4.830 124.746 119.914 0.003 0.000 2.555 505 V HA 0.110 4.230 4.120 -0.000 0.000 0.286 505 V C -1.842 174.247 176.094 -0.009 0.000 1.044 505 V CA -1.254 61.044 62.300 -0.004 0.000 1.026 505 V CB 0.760 32.582 31.823 -0.001 0.000 0.981 505 V HN 0.396 nan 8.190 nan 0.000 0.480 506 P HA 0.051 nan 4.420 nan 0.000 0.265 506 P C 0.934 178.220 177.300 -0.023 0.000 1.193 506 P CA 0.025 63.115 63.100 -0.017 0.000 0.765 506 P CB 0.592 32.278 31.700 -0.024 0.000 0.823 507 E N 2.031 122.227 120.200 -0.007 0.000 2.130 507 E HA -0.238 4.112 4.350 -0.000 0.000 0.196 507 E C 1.518 178.073 176.600 -0.075 0.000 0.998 507 E CA 1.932 58.334 56.400 0.003 0.000 0.806 507 E CB -0.038 29.695 29.700 0.056 0.000 0.738 507 E HN 0.553 nan 8.360 nan 0.000 0.459 508 S N 0.261 115.917 115.700 -0.074 0.000 2.399 508 S HA -0.190 4.280 4.470 -0.000 0.000 0.231 508 S C 1.943 176.449 174.600 -0.157 0.000 1.022 508 S CA 1.145 59.275 58.200 -0.118 0.000 0.983 508 S CB -0.246 62.912 63.200 -0.070 0.000 0.803 508 S HN 0.130 nan 8.310 nan 0.000 0.480 509 R N 1.535 121.964 120.500 -0.118 0.000 2.062 509 R HA 0.231 4.571 4.340 -0.000 0.000 0.229 509 R C 2.073 178.283 176.300 -0.149 0.000 1.128 509 R CA 1.524 57.556 56.100 -0.113 0.000 0.960 509 R CB -0.837 29.418 30.300 -0.075 0.000 0.855 509 R HN 0.545 nan 8.270 nan 0.000 0.432 510 I N 0.551 121.030 120.570 -0.152 0.000 2.315 510 I HA -0.179 3.991 4.170 -0.000 0.000 0.248 510 I C 2.328 178.217 176.117 -0.380 0.000 1.117 510 I CA 1.190 62.395 61.300 -0.159 0.000 1.404 510 I CB -0.393 37.582 38.000 -0.041 0.000 1.071 510 I HN 0.291 nan 8.210 nan 0.000 0.419 511 A N 0.308 122.710 122.820 -0.697 0.000 1.877 511 A HA -0.252 4.068 4.320 -0.000 0.000 0.216 511 A C 2.314 179.535 177.584 -0.606 0.000 1.186 511 A CA 1.784 53.050 52.037 -1.285 0.000 0.620 511 A CB -0.609 17.744 19.000 -1.079 0.000 0.822 511 A HN 0.421 nan 8.150 nan 0.000 0.443 512 E N -0.423 119.569 120.200 -0.347 0.000 2.058 512 E HA -0.173 4.177 4.350 -0.000 0.000 0.194 512 E C 2.013 178.517 176.600 -0.160 0.000 0.997 512 E CA 1.245 57.524 56.400 -0.201 0.000 0.801 512 E CB -0.231 29.382 29.700 -0.146 0.000 0.746 512 E HN 0.643 nan 8.360 nan 0.000 0.450 513 L N 0.189 121.319 121.223 -0.155 0.000 2.046 513 L HA -0.190 4.150 4.340 -0.000 0.000 0.208 513 L C 2.581 179.393 176.870 -0.096 0.000 1.077 513 L CA 1.063 55.838 54.840 -0.109 0.000 0.747 513 L CB -0.428 41.580 42.059 -0.086 0.000 0.896 513 L HN 0.152 nan 8.230 nan 0.000 0.432 514 A N 0.115 122.878 122.820 -0.094 0.000 1.877 514 A HA -0.202 4.118 4.320 -0.000 0.000 0.216 514 A C 2.384 179.958 177.584 -0.018 0.000 1.186 514 A CA 1.469 53.506 52.037 0.000 0.000 0.620 514 A CB -0.472 18.634 19.000 0.177 0.000 0.822 514 A HN 0.305 nan 8.150 nan 0.000 0.443 515 R N -0.574 119.902 120.500 -0.040 0.000 2.096 515 R HA -0.095 4.245 4.340 -0.000 0.000 0.235 515 R C 2.422 178.690 176.300 -0.054 0.000 1.127 515 R CA 1.213 57.300 56.100 -0.022 0.000 0.968 515 R CB -0.426 29.852 30.300 -0.035 0.000 0.861 515 R HN 0.525 nan 8.270 nan 0.000 0.440 516 A N 0.950 123.723 122.820 -0.077 0.000 1.930 516 A HA -0.097 4.223 4.320 -0.000 0.000 0.217 516 A C 2.104 179.625 177.584 -0.106 0.000 1.175 516 A CA 1.041 53.030 52.037 -0.080 0.000 0.627 516 A CB -0.330 18.623 19.000 -0.078 0.000 0.815 516 A HN 0.161 nan 8.150 nan 0.000 0.443 517 I N -0.462 120.019 120.570 -0.148 0.000 2.252 517 I HA -0.232 3.938 4.170 -0.000 0.000 0.245 517 I C 2.273 178.221 176.117 -0.282 0.000 1.102 517 I CA 1.188 62.346 61.300 -0.237 0.000 1.385 517 I CB -0.284 37.515 38.000 -0.335 0.000 1.064 517 I HN 0.279 nan 8.210 nan 0.000 0.414 518 I N 0.430 120.856 120.570 -0.240 0.000 2.179 518 I HA -0.301 3.869 4.170 -0.000 0.000 0.242 518 I C 2.713 178.783 176.117 -0.078 0.000 1.088 518 I CA 1.486 62.696 61.300 -0.150 0.000 1.357 518 I CB -0.437 37.547 38.000 -0.026 0.000 1.051 518 I HN 0.296 nan 8.210 nan 0.000 0.409 519 E N 0.518 120.681 120.200 -0.062 0.000 2.118 519 E HA -0.281 4.069 4.350 -0.000 0.000 0.195 519 E C 2.255 178.827 176.600 -0.047 0.000 0.992 519 E CA 1.764 58.139 56.400 -0.041 0.000 0.804 519 E CB -0.028 29.650 29.700 -0.036 0.000 0.741 519 E HN 0.402 nan 8.360 nan 0.000 0.458 520 S N 0.233 115.893 115.700 -0.068 0.000 2.383 520 S HA -0.095 4.375 4.470 -0.000 0.000 0.227 520 S C 1.880 176.449 174.600 -0.051 0.000 1.026 520 S CA 0.757 58.920 58.200 -0.061 0.000 0.981 520 S CB -0.165 62.990 63.200 -0.075 0.000 0.818 520 S HN 0.269 nan 8.310 nan 0.000 0.472 521 R N 0.984 121.446 120.500 -0.064 0.000 2.299 521 R HA 0.248 4.588 4.340 -0.000 0.000 0.197 521 R C 0.685 176.980 176.300 -0.008 0.000 0.971 521 R CA 0.105 56.185 56.100 -0.034 0.000 1.030 521 R CB -0.109 30.170 30.300 -0.035 0.000 0.932 521 R HN 0.309 nan 8.270 nan 0.000 0.477 522 S N 0.000 115.693 115.700 -0.012 0.000 2.498 522 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 522 S CA 0.000 58.199 58.200 -0.001 0.000 1.107 522 S CB 0.000 63.200 63.200 -0.001 0.000 0.593 522 S HN 0.000 nan 8.310 nan 0.000 0.517