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 3b6q_1_A DATA FIRST_RESID 393 DATA SEQUENCE KTVVVTTILE SPYVMMKKNH EMLEGNERYE GYCVDLAAEI AKHCGFKYKL DATA SEQUENCE TIVGDGKYGA RDADTKIWNG MVGELVYGKA DIAIAPLTIT LVREEVIDFS DATA SEQUENCE KPFMSLGISI MIKKXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXGTP IESAEDLSKQ DATA SEQUENCE TEIAYGTLDS GSTKEFFRRS KIAVFDKMWT YMRSAEPSVF VRTAAEGVAR DATA SEQUENCE VRKSKGKYAY LLESTMNEYI EQRKPcDTMK VGGNLDSKGY GIATPKGSSL DATA SEQUENCE GNAVNLAVLK LNEQGLLDKL KNKWWYDKGE c 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 393 K HA 0.000 nan 4.320 nan 0.000 0.191 393 K C 0.000 176.613 176.600 0.021 0.000 0.988 393 K CA 0.000 56.293 56.287 0.010 0.000 0.838 393 K CB 0.000 32.494 32.500 -0.009 0.000 1.064 394 T N 2.842 117.412 114.554 0.027 0.000 2.829 394 T HA 0.039 4.391 4.350 0.003 0.000 0.293 394 T C 0.269 174.979 174.700 0.017 0.000 0.970 394 T CA -0.140 61.988 62.100 0.046 0.000 1.168 394 T CB 0.286 69.174 68.868 0.033 0.000 0.911 394 T HN 0.256 nan 8.240 nan 0.000 0.535 395 V N 5.661 125.584 119.914 0.015 0.000 2.458 395 V HA 0.017 4.139 4.120 0.003 0.000 0.287 395 V C 0.643 176.733 176.094 -0.007 0.000 1.009 395 V CA -0.236 61.999 62.300 -0.108 0.000 1.091 395 V CB 0.356 31.910 31.823 -0.448 0.000 0.960 395 V HN 0.645 nan 8.190 nan 0.000 0.476 396 V N 7.061 126.950 119.914 -0.042 0.000 2.389 396 V HA 0.159 4.281 4.120 0.003 0.000 0.264 396 V C 0.237 176.314 176.094 -0.028 0.000 1.049 396 V CA -0.234 62.059 62.300 -0.011 0.000 0.932 396 V CB 1.230 33.040 31.823 -0.022 0.000 1.011 396 V HN 0.613 nan 8.190 nan 0.000 0.475 397 V N 4.640 124.567 119.914 0.021 0.000 2.406 397 V HA 0.272 4.394 4.120 0.003 0.000 0.272 397 V C 0.609 176.681 176.094 -0.037 0.000 1.043 397 V CA -0.092 62.202 62.300 -0.010 0.000 0.915 397 V CB 1.604 33.457 31.823 0.050 0.000 0.988 397 V HN 0.899 nan 8.190 nan 0.000 0.466 398 T N 4.069 118.583 114.554 -0.066 0.000 2.882 398 T HA 0.564 4.915 4.350 0.003 0.000 0.287 398 T C -0.156 174.481 174.700 -0.105 0.000 0.992 398 T CA 0.133 62.184 62.100 -0.082 0.000 1.076 398 T CB 1.170 69.992 68.868 -0.076 0.000 0.961 398 T HN 0.927 nan 8.240 nan 0.000 0.490 399 T N 3.414 117.884 114.554 -0.140 0.000 2.671 399 T HA 0.676 5.028 4.350 0.003 0.000 0.300 399 T C -1.770 172.805 174.700 -0.209 0.000 1.238 399 T CA -0.661 61.339 62.100 -0.167 0.000 1.020 399 T CB 1.131 69.896 68.868 -0.172 0.000 1.503 399 T HN 0.670 nan 8.240 nan 0.000 0.497 400 I N 1.511 121.945 120.570 -0.226 0.000 2.686 400 I HA 0.529 4.701 4.170 0.003 0.000 0.295 400 I C -1.154 174.855 176.117 -0.179 0.000 1.114 400 I CA -1.272 59.875 61.300 -0.254 0.000 1.038 400 I CB 1.693 39.421 38.000 -0.454 0.000 1.238 400 I HN 0.587 nan 8.210 nan 0.000 0.420 401 L N 6.219 127.361 121.223 -0.136 0.000 2.456 401 L HA 0.291 4.633 4.340 0.003 0.000 0.277 401 L C -0.605 176.250 176.870 -0.025 0.000 1.124 401 L CA 0.514 55.310 54.840 -0.073 0.000 0.880 401 L CB 0.036 42.070 42.059 -0.042 0.000 1.192 401 L HN 0.497 nan 8.230 nan 0.000 0.463 402 E N 1.917 122.119 120.200 0.003 0.000 2.415 402 E HA 0.233 4.584 4.350 0.003 0.000 0.302 402 E C -1.256 175.362 176.600 0.030 0.000 0.907 402 E CA -0.264 56.182 56.400 0.078 0.000 0.798 402 E CB 1.402 31.201 29.700 0.165 0.000 1.315 402 E HN 0.414 nan 8.360 nan 0.000 0.396 403 S N 5.281 120.945 115.700 -0.060 0.000 2.564 403 S HA 0.290 4.761 4.470 0.003 0.000 0.278 403 S C -1.915 172.271 174.600 -0.692 0.000 1.333 403 S CA -0.820 57.175 58.200 -0.342 0.000 1.048 403 S CB 0.870 63.952 63.200 -0.197 0.000 0.900 403 S HN 0.453 nan 8.310 nan 0.000 0.505 404 P HA 0.232 nan 4.420 nan 0.000 0.248 404 P C -0.258 176.510 177.300 -0.887 0.000 1.708 404 P CA -0.116 62.294 63.100 -1.150 0.000 1.062 404 P CB -0.076 30.739 31.700 -1.474 0.000 1.562 405 Y N -0.057 119.997 120.300 -0.411 0.000 2.176 405 Y HA 0.053 4.606 4.550 0.004 0.000 0.291 405 Y C 1.387 177.117 175.900 -0.284 0.000 1.122 405 Y CA 1.015 58.980 58.100 -0.225 0.000 1.128 405 Y CB -0.034 38.380 38.460 -0.076 0.000 1.005 405 Y HN -0.245 nan 8.280 nan 0.000 0.509 406 V N 1.240 121.098 119.914 -0.092 0.000 2.612 406 V HA 0.384 4.506 4.120 0.003 0.000 0.301 406 V C -0.714 175.322 176.094 -0.096 0.000 1.059 406 V CA -0.908 61.315 62.300 -0.128 0.000 0.886 406 V CB 1.833 33.574 31.823 -0.138 0.000 1.007 406 V HN 0.098 nan 8.190 nan 0.000 0.426 407 M N 4.848 124.410 119.600 -0.063 0.000 2.433 407 M HA 0.590 5.071 4.480 0.003 0.000 0.290 407 M C -0.914 175.418 176.300 0.053 0.000 1.173 407 M CA -0.733 54.555 55.300 -0.020 0.000 0.905 407 M CB 2.480 35.050 32.600 -0.051 0.000 1.692 407 M HN 0.390 nan 8.290 nan 0.000 0.462 408 M N 2.628 122.229 119.600 0.002 0.000 2.246 408 M HA 0.209 4.691 4.480 0.003 0.000 0.350 408 M C -0.013 176.286 176.300 -0.001 0.000 1.406 408 M CA 0.533 55.770 55.300 -0.105 0.000 1.089 408 M CB -0.602 31.705 32.600 -0.488 0.000 1.782 408 M HN 0.536 nan 8.290 nan 0.000 0.457 409 K N 2.339 122.768 120.400 0.049 0.000 2.380 409 K HA 0.090 4.411 4.320 0.003 0.000 0.267 409 K C 1.495 178.197 176.600 0.169 0.000 0.990 409 K CA 0.358 56.709 56.287 0.107 0.000 0.946 409 K CB 0.357 32.910 32.500 0.088 0.000 0.937 409 K HN 0.694 nan 8.250 nan 0.000 0.491 410 K N 2.107 122.586 120.400 0.132 0.000 2.059 410 K HA -0.247 4.074 4.320 0.003 0.000 0.212 410 K C 1.325 177.978 176.600 0.088 0.000 1.050 410 K CA 2.398 58.756 56.287 0.119 0.000 0.927 410 K CB -0.836 31.710 32.500 0.076 0.000 0.714 410 K HN 0.821 nan 8.250 nan 0.000 0.447 411 N N 0.278 119.005 118.700 0.045 0.000 2.376 411 N HA -0.002 4.740 4.740 0.003 0.000 0.249 411 N C 1.134 176.599 175.510 -0.075 0.000 1.140 411 N CA 0.345 53.375 53.050 -0.034 0.000 0.870 411 N CB -0.059 38.416 38.487 -0.019 0.000 1.124 411 N HN 0.792 nan 8.380 nan 0.000 0.505 412 H N -0.907 118.138 119.070 -0.041 0.000 2.457 412 H HA -0.048 4.509 4.556 0.002 0.000 0.297 412 H C 1.355 176.637 175.328 -0.076 0.000 1.092 412 H CA 1.240 57.239 56.048 -0.083 0.000 1.309 412 H CB -0.064 29.633 29.762 -0.109 0.000 1.382 412 H HN 0.326 nan 8.280 nan 0.000 0.535 413 E N 0.070 119.923 120.200 -0.579 0.000 2.209 413 E HA -0.117 4.235 4.350 0.003 0.000 0.196 413 E C 1.173 177.684 176.600 -0.149 0.000 0.993 413 E CA 1.047 57.247 56.400 -0.334 0.000 0.819 413 E CB 0.053 29.558 29.700 -0.325 0.000 0.745 413 E HN 0.539 nan 8.360 nan 0.000 0.477 414 M N 0.218 119.742 119.600 -0.127 0.000 2.428 414 M HA 0.197 4.678 4.480 0.003 0.000 0.239 414 M C 0.256 176.523 176.300 -0.055 0.000 1.121 414 M CA 0.333 55.588 55.300 -0.075 0.000 1.019 414 M CB 0.076 32.638 32.600 -0.064 0.000 1.485 414 M HN -0.021 nan 8.290 nan 0.000 0.484 415 L N 0.236 121.424 121.223 -0.058 0.000 2.334 415 L HA 0.624 4.966 4.340 0.003 0.000 0.270 415 L C 0.453 177.287 176.870 -0.059 0.000 1.018 415 L CA -0.598 54.211 54.840 -0.051 0.000 0.811 415 L CB 1.598 43.627 42.059 -0.051 0.000 1.271 415 L HN 0.097 nan 8.230 nan 0.000 0.443 416 E N 0.583 120.750 120.200 -0.055 0.000 2.210 416 E HA 0.613 4.965 4.350 0.003 0.000 0.266 416 E C 0.265 176.836 176.600 -0.047 0.000 0.883 416 E CA -0.216 56.157 56.400 -0.045 0.000 0.761 416 E CB 1.513 31.196 29.700 -0.030 0.000 1.156 416 E HN 1.011 nan 8.360 nan 0.000 0.412 417 G N 2.061 110.842 108.800 -0.033 0.000 2.596 417 G HA2 -0.370 3.592 3.960 0.003 0.000 0.295 417 G HA3 -0.370 3.592 3.960 0.003 0.000 0.295 417 G C 1.011 175.928 174.900 0.029 0.000 1.240 417 G CA 0.591 45.694 45.100 0.006 0.000 0.985 417 G HN 0.856 nan 8.290 nan 0.000 0.555 418 N N 1.542 120.273 118.700 0.052 0.000 2.364 418 N HA -0.031 4.711 4.740 0.003 0.000 0.183 418 N C 1.882 177.452 175.510 0.100 0.000 1.022 418 N CA 1.444 54.577 53.050 0.138 0.000 0.883 418 N CB -0.214 38.292 38.487 0.032 0.000 0.965 418 N HN 0.587 nan 8.380 nan 0.000 0.438 419 E N 0.688 120.889 120.200 0.003 0.000 2.338 419 E HA -0.051 4.300 4.350 0.003 0.000 0.197 419 E C 1.580 178.130 176.600 -0.082 0.000 1.007 419 E CA 0.242 56.634 56.400 -0.014 0.000 0.849 419 E CB -0.072 29.618 29.700 -0.017 0.000 0.774 419 E HN 0.428 nan 8.360 nan 0.000 0.506 420 R N -0.319 120.027 120.500 -0.257 0.000 2.237 420 R HA -0.061 4.280 4.340 0.003 0.000 0.219 420 R C 0.151 176.168 176.300 -0.473 0.000 1.080 420 R CA 0.739 56.561 56.100 -0.464 0.000 0.995 420 R CB 0.065 29.858 30.300 -0.846 0.000 0.875 420 R HN 0.111 nan 8.270 nan 0.000 0.462 421 Y N 0.144 120.461 120.300 0.028 0.000 2.509 421 Y HA 0.302 4.853 4.550 0.002 0.000 0.341 421 Y C 0.021 175.924 175.900 0.004 0.000 1.038 421 Y CA -1.507 56.592 58.100 -0.003 0.000 1.089 421 Y CB 1.449 39.899 38.460 -0.016 0.000 1.241 421 Y HN -0.017 nan 8.280 nan 0.000 0.468 422 E N 0.379 120.653 120.200 0.123 0.000 2.408 422 E HA 0.865 5.216 4.350 0.003 0.000 0.275 422 E C -0.638 175.764 176.600 -0.329 0.000 0.935 422 E CA -1.220 55.190 56.400 0.016 0.000 0.775 422 E CB 2.785 32.587 29.700 0.170 0.000 1.277 422 E HN 0.895 nan 8.360 nan 0.000 0.455 423 G N 0.104 108.434 108.800 -0.783 0.000 2.369 423 G HA2 -0.130 3.831 3.960 0.003 0.000 0.307 423 G HA3 -0.130 3.831 3.960 0.003 0.000 0.307 423 G C -0.600 173.517 174.900 -1.305 0.000 1.327 423 G CA -0.311 43.804 45.100 -1.643 0.000 0.963 423 G HN 0.603 nan 8.290 nan 0.000 0.590 424 Y N -0.058 119.409 120.300 -1.390 0.000 2.114 424 Y HA -0.147 4.404 4.550 0.001 0.000 0.282 424 Y C 2.975 178.783 175.900 -0.152 0.000 1.165 424 Y CA 3.158 60.967 58.100 -0.486 0.000 1.148 424 Y CB -0.443 37.976 38.460 -0.069 0.000 0.972 424 Y HN 0.539 nan 8.280 nan 0.000 0.504 425 C N -1.089 118.290 119.300 0.133 0.000 2.464 425 C HA -0.049 4.413 4.460 0.003 0.000 0.278 425 C C 2.751 177.691 174.990 -0.082 0.000 1.375 425 C CA 0.681 59.731 59.018 0.054 0.000 1.761 425 C CB -1.127 26.680 27.740 0.111 0.000 1.944 425 C HN 0.501 nan 8.230 nan 0.000 0.509 426 V N 1.462 121.314 119.914 -0.104 0.000 2.261 426 V HA -0.207 3.915 4.120 0.003 0.000 0.246 426 V C 2.158 178.246 176.094 -0.010 0.000 1.047 426 V CA 2.260 64.539 62.300 -0.035 0.000 1.015 426 V CB -0.723 31.096 31.823 -0.006 0.000 0.642 426 V HN 0.436 nan 8.190 nan 0.000 0.446 427 D N 0.047 120.432 120.400 -0.025 0.000 2.116 427 D HA -0.184 4.458 4.640 0.003 0.000 0.193 427 D C 1.989 178.232 176.300 -0.096 0.000 0.998 427 D CA 1.357 55.359 54.000 0.003 0.000 0.836 427 D CB -0.473 40.382 40.800 0.092 0.000 0.951 427 D HN 0.322 nan 8.370 nan 0.000 0.449 428 L N 0.995 122.088 121.223 -0.215 0.000 2.042 428 L HA -0.129 4.212 4.340 0.003 0.000 0.210 428 L C 2.169 178.916 176.870 -0.206 0.000 1.076 428 L CA 1.921 56.606 54.840 -0.258 0.000 0.749 428 L CB -0.908 40.920 42.059 -0.385 0.000 0.893 428 L HN 0.003 nan 8.230 nan 0.000 0.432 429 A N -0.453 122.245 122.820 -0.204 0.000 1.892 429 A HA -0.212 4.110 4.320 0.003 0.000 0.218 429 A C 2.473 179.827 177.584 -0.384 0.000 1.188 429 A CA 2.244 54.099 52.037 -0.303 0.000 0.631 429 A CB -1.298 17.529 19.000 -0.289 0.000 0.822 429 A HN 0.607 nan 8.150 nan 0.000 0.447 430 A N -0.607 122.117 122.820 -0.158 0.000 1.902 430 A HA -0.164 4.157 4.320 0.003 0.000 0.217 430 A C 1.962 179.493 177.584 -0.088 0.000 1.181 430 A CA 1.722 53.741 52.037 -0.030 0.000 0.623 430 A CB -0.413 18.642 19.000 0.090 0.000 0.818 430 A HN 0.519 nan 8.150 nan 0.000 0.443 431 E N -0.169 119.983 120.200 -0.078 0.000 2.107 431 E HA -0.107 4.245 4.350 0.003 0.000 0.191 431 E C 2.036 178.632 176.600 -0.006 0.000 0.982 431 E CA 0.769 57.164 56.400 -0.009 0.000 0.809 431 E CB -0.317 29.384 29.700 0.002 0.000 0.756 431 E HN 0.558 nan 8.360 nan 0.000 0.459 432 I N 1.232 121.733 120.570 -0.115 0.000 2.252 432 I HA -0.178 3.994 4.170 0.003 0.000 0.245 432 I C 2.458 178.371 176.117 -0.339 0.000 1.102 432 I CA 0.929 62.157 61.300 -0.121 0.000 1.385 432 I CB -1.410 36.546 38.000 -0.073 0.000 1.064 432 I HN -0.064 nan 8.210 nan 0.000 0.414 433 A N 1.207 123.649 122.820 -0.631 0.000 1.908 433 A HA -0.257 4.065 4.320 0.003 0.000 0.218 433 A C 2.659 179.869 177.584 -0.624 0.000 1.181 433 A CA 2.823 54.147 52.037 -1.189 0.000 0.627 433 A CB -0.892 17.675 19.000 -0.722 0.000 0.818 433 A HN 0.431 nan 8.150 nan 0.000 0.445 434 K N -0.840 119.376 120.400 -0.306 0.000 2.025 434 K HA -0.177 4.145 4.320 0.003 0.000 0.207 434 K C 1.966 178.413 176.600 -0.254 0.000 1.049 434 K CA 1.686 57.838 56.287 -0.226 0.000 0.933 434 K CB -1.236 31.158 32.500 -0.177 0.000 0.714 434 K HN 0.792 nan 8.250 nan 0.000 0.438 435 H N -0.694 118.278 119.070 -0.164 0.000 2.389 435 H HA -0.027 4.530 4.556 0.002 0.000 0.299 435 H C 2.158 177.430 175.328 -0.095 0.000 1.081 435 H CA 1.661 57.647 56.048 -0.105 0.000 1.345 435 H CB -0.093 29.624 29.762 -0.074 0.000 1.393 435 H HN 0.561 nan 8.280 nan 0.000 0.520 436 C N -0.480 118.789 119.300 -0.052 0.000 2.673 436 C HA 0.268 4.730 4.460 0.003 0.000 0.264 436 C C 1.643 176.630 174.990 -0.005 0.000 1.304 436 C CA 0.494 59.520 59.018 0.013 0.000 1.727 436 C CB -0.368 27.475 27.740 0.171 0.000 1.932 436 C HN 0.779 nan 8.230 nan 0.000 0.563 437 G N 1.781 110.494 108.800 -0.145 0.000 2.256 437 G HA2 -0.221 3.741 3.960 0.003 0.000 0.272 437 G HA3 -0.221 3.741 3.960 0.003 0.000 0.272 437 G C -0.320 174.599 174.900 0.032 0.000 1.076 437 G CA 0.402 45.459 45.100 -0.072 0.000 0.882 437 G HN 0.726 nan 8.290 nan 0.000 0.497 438 F N -1.912 118.070 119.950 0.053 0.000 2.538 438 F HA 0.955 5.484 4.527 0.003 0.000 0.325 438 F C 0.018 175.901 175.800 0.139 0.000 1.066 438 F CA -1.761 56.283 58.000 0.074 0.000 0.946 438 F CB 0.829 39.865 39.000 0.061 0.000 1.199 438 F HN 0.377 nan 8.300 nan 0.000 0.473 439 K N 1.580 122.214 120.400 0.390 0.000 2.118 439 K HA 0.684 5.005 4.320 0.003 0.000 0.264 439 K C -1.612 175.266 176.600 0.462 0.000 1.000 439 K CA -0.008 56.471 56.287 0.319 0.000 0.929 439 K CB 0.544 33.119 32.500 0.125 0.000 1.021 439 K HN 1.086 nan 8.250 nan 0.000 0.463 440 Y N -1.768 118.658 120.300 0.210 0.000 2.581 440 Y HA 0.635 5.186 4.550 0.002 0.000 0.337 440 Y C -0.613 175.347 175.900 0.100 0.000 1.108 440 Y CA -1.527 56.680 58.100 0.178 0.000 1.033 440 Y CB 1.744 40.391 38.460 0.311 0.000 1.318 440 Y HN 0.622 nan 8.280 nan 0.000 0.459 441 K N 3.966 124.439 120.400 0.121 0.000 2.358 441 K HA 0.570 4.892 4.320 0.003 0.000 0.260 441 K C -1.699 174.994 176.600 0.154 0.000 0.956 441 K CA -0.603 55.718 56.287 0.056 0.000 0.834 441 K CB 1.058 33.579 32.500 0.034 0.000 1.102 441 K HN 0.923 nan 8.250 nan 0.000 0.431 442 L N 4.144 125.464 121.223 0.161 0.000 2.360 442 L HA 0.252 4.594 4.340 0.003 0.000 0.276 442 L C 0.241 177.123 176.870 0.020 0.000 1.121 442 L CA -0.184 54.712 54.840 0.094 0.000 0.845 442 L CB 1.009 43.107 42.059 0.064 0.000 1.143 442 L HN 0.794 nan 8.230 nan 0.000 0.452 443 T N 0.765 115.290 114.554 -0.049 0.000 2.893 443 T HA 0.572 4.924 4.350 0.003 0.000 0.293 443 T C -0.381 174.242 174.700 -0.127 0.000 1.027 443 T CA -0.882 61.190 62.100 -0.047 0.000 0.988 443 T CB 1.839 70.699 68.868 -0.013 0.000 1.043 443 T HN 0.138 nan 8.240 nan 0.000 0.461 444 I N 3.146 123.646 120.570 -0.117 0.000 2.371 444 I HA 0.208 4.380 4.170 0.003 0.000 0.290 444 I C 1.114 177.178 176.117 -0.087 0.000 1.028 444 I CA -1.087 60.128 61.300 -0.141 0.000 1.345 444 I CB 1.138 39.072 38.000 -0.109 0.000 1.407 444 I HN 0.695 nan 8.210 nan 0.000 0.501 445 V N 7.755 127.605 119.914 -0.107 0.000 2.678 445 V HA -0.043 4.078 4.120 0.003 0.000 0.304 445 V C 1.653 177.718 176.094 -0.050 0.000 1.086 445 V CA 1.017 63.269 62.300 -0.080 0.000 1.246 445 V CB 0.817 32.574 31.823 -0.110 0.000 0.861 445 V HN 1.049 nan 8.190 nan 0.000 0.491 446 G N 4.985 113.770 108.800 -0.024 0.000 2.450 446 G HA2 -0.235 3.727 3.960 0.003 0.000 0.220 446 G HA3 -0.235 3.727 3.960 0.003 0.000 0.220 446 G C 0.894 175.790 174.900 -0.007 0.000 1.130 446 G CA 0.921 46.016 45.100 -0.010 0.000 0.760 446 G HN 1.021 nan 8.290 nan 0.000 0.557 447 D N -1.271 119.126 120.400 -0.006 0.000 2.369 447 D HA 0.220 4.861 4.640 0.003 0.000 0.211 447 D C 1.641 177.936 176.300 -0.008 0.000 1.077 447 D CA 0.509 54.510 54.000 0.001 0.000 0.842 447 D CB -0.549 40.261 40.800 0.018 0.000 0.947 447 D HN 0.490 nan 8.370 nan 0.000 0.509 448 G N 0.336 109.114 108.800 -0.036 0.000 2.160 448 G HA2 -0.309 3.653 3.960 0.003 0.000 0.251 448 G HA3 -0.309 3.653 3.960 0.003 0.000 0.251 448 G C 0.010 174.863 174.900 -0.078 0.000 1.008 448 G CA 0.453 45.517 45.100 -0.059 0.000 0.724 448 G HN 0.502 nan 8.290 nan 0.000 0.514 449 K N -1.718 118.636 120.400 -0.075 0.000 2.340 449 K HA 0.638 4.959 4.320 0.003 0.000 0.244 449 K C 0.625 177.156 176.600 -0.115 0.000 0.973 449 K CA -1.113 55.153 56.287 -0.034 0.000 0.828 449 K CB 1.241 33.780 32.500 0.066 0.000 1.226 449 K HN -0.012 nan 8.250 nan 0.000 0.437 450 Y N 0.515 120.849 120.300 0.058 0.000 2.114 450 Y HA 0.080 4.631 4.550 0.002 0.000 0.284 450 Y C 1.143 177.102 175.900 0.098 0.000 1.119 450 Y CA 1.184 59.319 58.100 0.058 0.000 1.108 450 Y CB 0.441 38.936 38.460 0.058 0.000 0.995 450 Y HN 0.754 nan 8.280 nan 0.000 0.491 451 G N -0.805 108.180 108.800 0.307 0.000 2.026 451 G HA2 0.493 4.455 3.960 0.003 0.000 0.208 451 G HA3 0.493 4.455 3.960 0.003 0.000 0.208 451 G C -1.793 173.336 174.900 0.382 0.000 1.640 451 G CA -0.386 44.912 45.100 0.331 0.000 0.946 451 G HN 0.439 nan 8.290 nan 0.000 0.709 452 A N 2.408 125.417 122.820 0.315 0.000 2.587 452 A HA 0.935 5.257 4.320 0.003 0.000 0.293 452 A C -0.381 177.074 177.584 -0.214 0.000 1.087 452 A CA -0.858 51.245 52.037 0.109 0.000 0.692 452 A CB 1.848 20.870 19.000 0.037 0.000 1.291 452 A HN 0.933 nan 8.150 nan 0.000 0.407 453 R N 1.509 121.602 120.500 -0.679 0.000 2.229 453 R HA 0.205 4.547 4.340 0.003 0.000 0.332 453 R C -0.916 175.120 176.300 -0.441 0.000 0.989 453 R CA -0.486 55.040 56.100 -0.957 0.000 0.842 453 R CB 0.663 30.009 30.300 -1.589 0.000 1.119 453 R HN 0.890 nan 8.270 nan 0.000 0.456 454 D N 3.314 123.541 120.400 -0.288 0.000 2.487 454 D HA -0.062 4.580 4.640 0.003 0.000 0.243 454 D C 0.714 176.922 176.300 -0.153 0.000 1.154 454 D CA 0.295 54.198 54.000 -0.163 0.000 0.876 454 D CB 1.311 42.048 40.800 -0.106 0.000 1.161 454 D HN 0.706 nan 8.370 nan 0.000 0.478 455 A N 4.590 127.344 122.820 -0.109 0.000 2.015 455 A HA -0.171 4.151 4.320 0.003 0.000 0.219 455 A C 1.522 179.069 177.584 -0.061 0.000 1.163 455 A CA 1.202 53.189 52.037 -0.084 0.000 0.646 455 A CB 0.079 19.047 19.000 -0.053 0.000 0.806 455 A HN 0.636 nan 8.150 nan 0.000 0.448 456 D N -1.581 118.788 120.400 -0.052 0.000 2.232 456 D HA -0.044 4.598 4.640 0.003 0.000 0.220 456 D C 1.817 178.094 176.300 -0.040 0.000 0.982 456 D CA 1.746 55.724 54.000 -0.037 0.000 0.892 456 D CB -0.966 39.818 40.800 -0.027 0.000 1.040 456 D HN 0.293 nan 8.370 nan 0.000 0.463 457 T N 0.064 114.591 114.554 -0.045 0.000 3.088 457 T HA -0.052 4.299 4.350 0.003 0.000 0.259 457 T C 0.415 175.090 174.700 -0.041 0.000 1.122 457 T CA 0.304 62.381 62.100 -0.038 0.000 1.095 457 T CB -0.125 68.722 68.868 -0.035 0.000 0.930 457 T HN -0.003 nan 8.240 nan 0.000 0.508 458 K N 0.457 120.810 120.400 -0.078 0.000 3.193 458 K HA -0.171 4.151 4.320 0.003 0.000 0.294 458 K C -0.067 176.475 176.600 -0.097 0.000 1.185 458 K CA 0.546 56.765 56.287 -0.112 0.000 0.866 458 K CB -2.611 29.860 32.500 -0.048 0.000 1.227 458 K HN 0.503 nan 8.250 nan 0.000 0.467 459 I N 0.338 120.872 120.570 -0.059 0.000 2.428 459 I HA 0.145 4.317 4.170 0.003 0.000 0.289 459 I C 0.703 176.836 176.117 0.028 0.000 1.019 459 I CA -0.573 60.768 61.300 0.069 0.000 1.351 459 I CB 0.404 38.419 38.000 0.025 0.000 1.412 459 I HN -0.036 nan 8.210 nan 0.000 0.513 460 W N 6.193 127.659 121.300 0.277 0.000 2.316 460 W HA 0.214 4.876 4.660 0.003 0.000 0.311 460 W C 0.440 177.086 176.519 0.211 0.000 1.217 460 W CA -0.174 57.287 57.345 0.193 0.000 1.199 460 W CB 0.597 30.117 29.460 0.101 0.000 1.202 460 W HN 0.522 nan 8.180 nan 0.000 0.528 461 N N 1.821 120.728 118.700 0.344 0.000 2.671 461 N HA 0.789 5.531 4.740 0.003 0.000 0.303 461 N C 0.553 176.199 175.510 0.226 0.000 1.277 461 N CA 0.095 53.283 53.050 0.231 0.000 0.933 461 N CB 0.134 38.697 38.487 0.126 0.000 1.190 461 N HN 0.694 nan 8.380 nan 0.000 0.600 462 G N -0.799 108.082 108.800 0.136 0.000 2.645 462 G HA2 -0.294 3.667 3.960 0.003 0.000 0.246 462 G HA3 -0.294 3.667 3.960 0.003 0.000 0.246 462 G C 0.586 175.520 174.900 0.056 0.000 1.322 462 G CA 0.423 45.575 45.100 0.085 0.000 0.898 462 G HN 0.657 nan 8.290 nan 0.000 0.573 463 M N -0.348 119.256 119.600 0.006 0.000 2.229 463 M HA -0.068 4.413 4.480 0.003 0.000 0.264 463 M C 2.761 179.041 176.300 -0.033 0.000 1.063 463 M CA 1.817 57.100 55.300 -0.029 0.000 1.114 463 M CB -0.464 32.098 32.600 -0.063 0.000 1.387 463 M HN 0.400 nan 8.290 nan 0.000 0.420 464 V N 0.346 120.259 119.914 -0.002 0.000 2.287 464 V HA -0.235 3.887 4.120 0.003 0.000 0.248 464 V C 2.577 178.591 176.094 -0.133 0.000 1.053 464 V CA 2.283 64.512 62.300 -0.119 0.000 1.027 464 V CB -1.782 29.971 31.823 -0.117 0.000 0.646 464 V HN 0.625 nan 8.190 nan 0.000 0.447 465 G N -0.703 108.151 108.800 0.089 0.000 2.418 465 G HA2 -0.234 3.728 3.960 0.003 0.000 0.217 465 G HA3 -0.234 3.728 3.960 0.003 0.000 0.217 465 G C 1.446 176.432 174.900 0.143 0.000 1.158 465 G CA 0.881 46.105 45.100 0.206 0.000 0.771 465 G HN 0.580 nan 8.290 nan 0.000 0.545 466 E N -0.300 119.949 120.200 0.083 0.000 2.097 466 E HA -0.134 4.217 4.350 0.003 0.000 0.196 466 E C 2.490 179.069 176.600 -0.035 0.000 1.000 466 E CA 0.698 57.124 56.400 0.043 0.000 0.804 466 E CB -0.153 29.551 29.700 0.006 0.000 0.740 466 E HN 0.244 nan 8.360 nan 0.000 0.454 467 L N 0.269 121.422 121.223 -0.116 0.000 2.027 467 L HA -0.146 4.196 4.340 0.003 0.000 0.206 467 L C 2.378 179.102 176.870 -0.243 0.000 1.074 467 L CA 1.203 55.934 54.840 -0.182 0.000 0.745 467 L CB -0.880 41.036 42.059 -0.238 0.000 0.898 467 L HN 0.020 nan 8.230 nan 0.000 0.433 468 V N -1.507 118.183 119.914 -0.374 0.000 2.343 468 V HA -0.292 3.830 4.120 0.003 0.000 0.247 468 V C 1.870 177.641 176.094 -0.539 0.000 1.051 468 V CA 1.491 63.451 62.300 -0.567 0.000 1.036 468 V CB -0.676 30.632 31.823 -0.858 0.000 0.654 468 V HN 0.386 nan 8.190 nan 0.000 0.451 469 Y N 0.252 120.532 120.300 -0.034 0.000 2.461 469 Y HA 0.458 5.009 4.550 0.003 0.000 0.277 469 Y C 1.806 177.691 175.900 -0.024 0.000 1.182 469 Y CA 0.060 58.153 58.100 -0.012 0.000 1.276 469 Y CB -0.358 38.109 38.460 0.013 0.000 1.087 469 Y HN 0.305 nan 8.280 nan 0.000 0.519 470 G N 0.362 109.174 108.800 0.020 0.000 2.176 470 G HA2 -0.294 3.667 3.960 0.003 0.000 0.252 470 G HA3 -0.294 3.667 3.960 0.003 0.000 0.252 470 G C 1.197 176.104 174.900 0.011 0.000 1.024 470 G CA 0.400 45.499 45.100 -0.003 0.000 0.755 470 G HN 0.267 nan 8.290 nan 0.000 0.507 471 K N -0.559 119.856 120.400 0.025 0.000 2.361 471 K HA 0.516 4.838 4.320 0.003 0.000 0.196 471 K C 1.162 177.755 176.600 -0.012 0.000 1.039 471 K CA 1.144 57.441 56.287 0.018 0.000 1.001 471 K CB 0.557 33.081 32.500 0.041 0.000 0.795 471 K HN 1.069 nan 8.250 nan 0.000 0.495 472 A N 0.719 123.518 122.820 -0.036 0.000 2.515 472 A HA 0.441 4.763 4.320 0.003 0.000 0.296 472 A C -0.419 177.114 177.584 -0.085 0.000 1.094 472 A CA -0.635 51.368 52.037 -0.057 0.000 0.718 472 A CB 1.244 20.206 19.000 -0.063 0.000 1.307 472 A HN -0.084 nan 8.150 nan 0.000 0.408 473 D N -0.098 120.240 120.400 -0.102 0.000 2.327 473 D HA 0.218 4.859 4.640 0.003 0.000 0.205 473 D C -0.031 176.170 176.300 -0.164 0.000 0.989 473 D CA 1.198 55.115 54.000 -0.138 0.000 0.873 473 D CB 0.726 41.426 40.800 -0.167 0.000 0.955 473 D HN 0.460 nan 8.370 nan 0.000 0.515 474 I N -0.268 120.211 120.570 -0.151 0.000 2.771 474 I HA 0.384 4.556 4.170 0.003 0.000 0.291 474 I C -2.074 173.973 176.117 -0.116 0.000 1.527 474 I CA -0.714 60.497 61.300 -0.149 0.000 1.024 474 I CB 1.969 39.862 38.000 -0.178 0.000 1.388 474 I HN -0.203 nan 8.210 nan 0.000 0.447 475 A N 7.922 130.680 122.820 -0.103 0.000 2.304 475 A HA 0.824 5.146 4.320 0.003 0.000 0.314 475 A C -1.078 176.484 177.584 -0.036 0.000 1.187 475 A CA -0.398 51.594 52.037 -0.075 0.000 0.810 475 A CB 0.716 19.670 19.000 -0.077 0.000 1.183 475 A HN 0.553 nan 8.150 nan 0.000 0.487 476 I N 2.494 123.034 120.570 -0.050 0.000 2.495 476 I HA 0.608 4.780 4.170 0.003 0.000 0.277 476 I C 0.159 176.248 176.117 -0.046 0.000 1.045 476 I CA 0.042 61.308 61.300 -0.056 0.000 1.135 476 I CB 1.302 39.236 38.000 -0.110 0.000 1.241 476 I HN 0.787 nan 8.210 nan 0.000 0.469 477 A N 7.343 130.179 122.820 0.027 0.000 2.586 477 A HA 0.704 5.025 4.320 0.003 0.000 0.291 477 A C -2.848 174.712 177.584 -0.039 0.000 1.062 477 A CA -1.035 50.990 52.037 -0.021 0.000 0.666 477 A CB 1.474 20.441 19.000 -0.055 0.000 1.281 477 A HN 0.339 nan 8.150 nan 0.000 0.421 478 P HA 0.269 nan 4.420 nan 0.000 0.241 478 P C -0.824 175.943 177.300 -0.889 0.000 1.760 478 P CA 0.253 62.594 63.100 -1.264 0.000 1.081 478 P CB -0.349 30.241 31.700 -1.851 0.000 1.975 479 L N 2.574 123.627 121.223 -0.284 0.000 2.265 479 L HA 0.366 4.707 4.340 0.003 0.000 0.289 479 L C 0.012 176.977 176.870 0.159 0.000 1.033 479 L CA -0.034 54.853 54.840 0.079 0.000 0.814 479 L CB 1.096 43.305 42.059 0.249 0.000 1.203 479 L HN -0.042 nan 8.230 nan 0.000 0.423 480 T N 6.372 121.004 114.554 0.131 0.000 2.870 480 T HA 0.336 4.688 4.350 0.003 0.000 0.300 480 T C 0.547 175.121 174.700 -0.209 0.000 0.989 480 T CA 0.047 62.173 62.100 0.044 0.000 1.139 480 T CB -0.003 68.860 68.868 -0.009 0.000 0.920 480 T HN 0.411 nan 8.240 nan 0.000 0.537 481 I N 4.634 124.912 120.570 -0.487 0.000 2.505 481 I HA 0.195 4.366 4.170 0.003 0.000 0.287 481 I C 1.132 176.964 176.117 -0.475 0.000 1.104 481 I CA -0.060 60.658 61.300 -0.970 0.000 1.387 481 I CB -0.024 37.458 38.000 -0.863 0.000 1.404 481 I HN 0.701 nan 8.210 nan 0.000 0.528 482 T N 2.806 117.164 114.554 -0.327 0.000 2.906 482 T HA 0.325 4.676 4.350 0.003 0.000 0.295 482 T C 0.499 175.185 174.700 -0.022 0.000 1.075 482 T CA -0.902 61.135 62.100 -0.106 0.000 1.005 482 T CB 1.927 70.792 68.868 -0.006 0.000 1.136 482 T HN 0.355 nan 8.240 nan 0.000 0.498 483 L N 2.714 123.938 121.223 0.001 0.000 1.989 483 L HA -0.037 4.304 4.340 0.003 0.000 0.211 483 L C 2.709 179.632 176.870 0.088 0.000 1.071 483 L CA 2.736 57.596 54.840 0.033 0.000 0.749 483 L CB -1.069 41.001 42.059 0.018 0.000 0.890 483 L HN 0.811 nan 8.230 nan 0.000 0.431 484 V N -2.194 117.794 119.914 0.123 0.000 2.407 484 V HA -0.235 3.886 4.120 0.003 0.000 0.248 484 V C 2.597 178.841 176.094 0.249 0.000 1.055 484 V CA 1.876 64.304 62.300 0.214 0.000 1.049 484 V CB -0.981 31.001 31.823 0.265 0.000 0.662 484 V HN 0.496 nan 8.190 nan 0.000 0.455 485 R N 0.399 121.023 120.500 0.208 0.000 2.073 485 R HA -0.146 4.196 4.340 0.003 0.000 0.234 485 R C 2.448 178.827 176.300 0.132 0.000 1.134 485 R CA 1.817 57.972 56.100 0.092 0.000 0.952 485 R CB -0.486 29.996 30.300 0.303 0.000 0.850 485 R HN 0.632 nan 8.270 nan 0.000 0.433 486 E N 1.315 121.676 120.200 0.268 0.000 2.171 486 E HA -0.214 4.138 4.350 0.003 0.000 0.197 486 E C 1.363 178.003 176.600 0.067 0.000 0.997 486 E CA 1.547 58.085 56.400 0.231 0.000 0.810 486 E CB 0.029 29.825 29.700 0.161 0.000 0.738 486 E HN 0.355 nan 8.360 nan 0.000 0.467 487 E N -0.773 119.455 120.200 0.046 0.000 2.204 487 E HA -0.124 4.228 4.350 0.003 0.000 0.194 487 E C 1.871 178.447 176.600 -0.040 0.000 0.989 487 E CA 1.395 57.808 56.400 0.021 0.000 0.824 487 E CB 0.185 29.924 29.700 0.065 0.000 0.756 487 E HN 0.422 nan 8.360 nan 0.000 0.477 488 V N -1.579 118.255 119.914 -0.134 0.000 3.570 488 V HA 0.262 4.384 4.120 0.003 0.000 0.257 488 V C 0.806 176.701 176.094 -0.331 0.000 1.272 488 V CA -0.270 61.873 62.300 -0.262 0.000 1.079 488 V CB -0.211 31.332 31.823 -0.467 0.000 0.829 488 V HN 0.133 nan 8.190 nan 0.000 0.454 489 I N -2.497 117.870 120.570 -0.338 0.000 3.042 489 I HA 0.727 4.899 4.170 0.003 0.000 0.310 489 I C -1.494 174.422 176.117 -0.337 0.000 1.117 489 I CA -0.824 60.244 61.300 -0.387 0.000 1.003 489 I CB 2.178 39.849 38.000 -0.548 0.000 1.228 489 I HN -0.190 nan 8.210 nan 0.000 0.443 490 D N 2.324 122.532 120.400 -0.321 0.000 2.255 490 D HA 0.537 5.178 4.640 0.003 0.000 0.249 490 D C -1.245 174.855 176.300 -0.333 0.000 1.078 490 D CA 0.496 54.369 54.000 -0.211 0.000 0.896 490 D CB 1.445 42.168 40.800 -0.130 0.000 1.194 490 D HN 0.307 nan 8.370 nan 0.000 0.429 491 F N 0.226 120.159 119.950 -0.029 0.000 2.551 491 F HA 0.239 4.768 4.527 0.002 0.000 0.316 491 F C 0.942 176.751 175.800 0.014 0.000 1.089 491 F CA -0.784 57.214 58.000 -0.003 0.000 0.915 491 F CB 1.808 40.806 39.000 -0.004 0.000 1.186 491 F HN 0.059 nan 8.300 nan 0.000 0.456 492 S N 2.105 117.957 115.700 0.253 0.000 2.569 492 S HA 0.107 4.579 4.470 0.003 0.000 0.274 492 S C 0.135 174.833 174.600 0.163 0.000 1.353 492 S CA -0.614 57.696 58.200 0.183 0.000 1.023 492 S CB 0.285 63.614 63.200 0.215 0.000 0.876 492 S HN 0.292 nan 8.310 nan 0.000 0.540 493 K N 2.634 123.097 120.400 0.105 0.000 2.494 493 K HA 0.125 4.447 4.320 0.003 0.000 0.273 493 K C -2.345 174.303 176.600 0.079 0.000 0.970 493 K CA -1.449 54.877 56.287 0.064 0.000 0.963 493 K CB -0.698 31.829 32.500 0.045 0.000 0.913 493 K HN 0.393 nan 8.250 nan 0.000 0.502 494 P HA -0.003 nan 4.420 nan 0.000 0.269 494 P C 0.272 177.606 177.300 0.057 0.000 1.209 494 P CA 0.047 63.117 63.100 -0.049 0.000 0.776 494 P CB 0.115 31.716 31.700 -0.164 0.000 0.876 495 F N 0.179 120.182 119.950 0.089 0.000 2.749 495 F HA 0.531 5.059 4.527 0.001 0.000 0.300 495 F C 0.472 176.342 175.800 0.117 0.000 1.103 495 F CA -0.277 57.800 58.000 0.128 0.000 1.342 495 F CB 0.233 39.357 39.000 0.207 0.000 1.098 495 F HN 0.117 nan 8.300 nan 0.000 0.586 496 M N 0.358 119.789 119.600 -0.282 0.000 2.426 496 M HA 0.441 4.922 4.480 0.003 0.000 0.289 496 M C -1.582 174.447 176.300 -0.452 0.000 1.168 496 M CA -0.256 54.877 55.300 -0.278 0.000 0.933 496 M CB 2.019 34.484 32.600 -0.224 0.000 1.750 496 M HN -0.095 nan 8.290 nan 0.000 0.494 497 S N 4.618 120.100 115.700 -0.363 0.000 2.651 497 S HA 0.931 5.403 4.470 0.003 0.000 0.291 497 S C -1.127 173.214 174.600 -0.433 0.000 1.141 497 S CA -0.805 57.167 58.200 -0.380 0.000 1.027 497 S CB 1.599 64.650 63.200 -0.247 0.000 1.043 497 S HN 0.621 nan 8.310 nan 0.000 0.530 498 L N -1.123 119.841 121.223 -0.432 0.000 2.892 498 L HA 0.997 5.339 4.340 0.003 0.000 0.269 498 L C -0.618 176.069 176.870 -0.304 0.000 1.058 498 L CA -0.710 53.907 54.840 -0.372 0.000 0.923 498 L CB 1.018 42.771 42.059 -0.511 0.000 1.518 498 L HN 0.808 nan 8.230 nan 0.000 0.402 499 G N 0.029 108.679 108.800 -0.251 0.000 2.692 499 G HA2 0.622 4.584 3.960 0.003 0.000 0.291 499 G HA3 0.622 4.584 3.960 0.003 0.000 0.291 499 G C -1.235 173.507 174.900 -0.263 0.000 1.423 499 G CA -0.825 44.115 45.100 -0.266 0.000 0.843 499 G HN 0.659 nan 8.290 nan 0.000 0.486 500 I N 1.351 121.702 120.570 -0.364 0.000 2.754 500 I HA 0.368 4.539 4.170 0.003 0.000 0.285 500 I C 0.912 176.885 176.117 -0.241 0.000 1.166 500 I CA 0.464 61.557 61.300 -0.345 0.000 1.417 500 I CB 1.276 38.924 38.000 -0.588 0.000 1.382 500 I HN 0.644 nan 8.210 nan 0.000 0.588 501 S N 5.736 121.340 115.700 -0.159 0.000 2.671 501 S HA 0.695 5.167 4.470 0.003 0.000 0.277 501 S C -0.881 173.670 174.600 -0.081 0.000 1.165 501 S CA -0.975 57.166 58.200 -0.099 0.000 0.822 501 S CB 1.534 64.694 63.200 -0.066 0.000 1.150 501 S HN 0.383 nan 8.310 nan 0.000 0.479 502 I N 1.550 122.089 120.570 -0.051 0.000 2.378 502 I HA 0.421 4.593 4.170 0.003 0.000 0.291 502 I C -0.284 175.822 176.117 -0.018 0.000 0.992 502 I CA -0.520 60.751 61.300 -0.049 0.000 1.154 502 I CB 1.759 39.731 38.000 -0.047 0.000 1.315 502 I HN 0.666 nan 8.210 nan 0.000 0.448 503 M N 8.433 128.035 119.600 0.003 0.000 2.180 503 M HA 0.615 5.097 4.480 0.003 0.000 0.350 503 M C -1.066 175.274 176.300 0.066 0.000 1.125 503 M CA -0.528 54.810 55.300 0.063 0.000 1.031 503 M CB 1.139 33.825 32.600 0.143 0.000 1.623 503 M HN 0.619 nan 8.290 nan 0.000 0.451 504 I N 1.310 121.914 120.570 0.055 0.000 2.740 504 I HA 0.630 4.801 4.170 0.003 0.000 0.303 504 I C -0.873 175.283 176.117 0.064 0.000 1.044 504 I CA -1.194 60.136 61.300 0.050 0.000 1.064 504 I CB 1.700 39.713 38.000 0.021 0.000 1.249 504 I HN 0.565 nan 8.210 nan 0.000 0.433 505 K N 3.805 124.246 120.400 0.068 0.000 2.401 505 K HA 0.225 4.547 4.320 0.003 0.000 0.278 505 K C -0.175 176.451 176.600 0.042 0.000 1.018 505 K CA 0.115 56.438 56.287 0.061 0.000 0.981 505 K CB 0.602 33.141 32.500 0.065 0.000 0.933 505 K HN 0.628 nan 8.250 nan 0.000 0.477 631 T N 4.361 118.925 114.554 0.016 0.000 2.871 631 T HA 0.360 4.712 4.350 0.003 0.000 0.296 631 T C -1.965 172.736 174.700 0.002 0.000 0.998 631 T CA 0.042 62.150 62.100 0.012 0.000 1.162 631 T CB 1.490 70.367 68.868 0.015 0.000 0.947 631 T HN 0.100 nan 8.240 nan 0.000 0.536 632 P HA 0.322 nan 4.420 nan 0.000 0.220 632 P C -0.924 176.364 177.300 -0.018 0.000 1.806 632 P CA -0.129 62.967 63.100 -0.008 0.000 0.976 632 P CB -0.244 31.453 31.700 -0.005 0.000 1.952 633 I N 1.187 121.743 120.570 -0.022 0.000 2.512 633 I HA 0.233 4.404 4.170 0.003 0.000 0.287 633 I C 0.850 176.949 176.117 -0.030 0.000 1.069 633 I CA -0.485 60.792 61.300 -0.038 0.000 1.056 633 I CB 2.321 40.286 38.000 -0.059 0.000 1.229 633 I HN 0.060 nan 8.210 nan 0.000 0.429 634 E N 2.738 122.921 120.200 -0.028 0.000 2.511 634 E HA 0.141 4.493 4.350 0.003 0.000 0.209 634 E C 0.026 176.617 176.600 -0.016 0.000 0.986 634 E CA 0.098 56.487 56.400 -0.018 0.000 0.974 634 E CB 0.999 30.692 29.700 -0.012 0.000 1.030 634 E HN 0.734 nan 8.360 nan 0.000 0.490 635 S N -1.880 113.804 115.700 -0.025 0.000 2.636 635 S HA 0.545 5.016 4.470 0.003 0.000 0.268 635 S C 0.546 175.132 174.600 -0.023 0.000 1.159 635 S CA -0.363 57.832 58.200 -0.008 0.000 0.815 635 S CB 1.043 64.246 63.200 0.004 0.000 1.130 635 S HN -0.051 nan 8.310 nan 0.000 0.471 636 A N 0.474 123.317 122.820 0.038 0.000 1.930 636 A HA 0.050 4.371 4.320 0.003 0.000 0.217 636 A C 1.898 179.500 177.584 0.031 0.000 1.175 636 A CA 1.695 53.775 52.037 0.072 0.000 0.627 636 A CB -1.112 18.086 19.000 0.331 0.000 0.815 636 A HN 0.921 nan 8.150 nan 0.000 0.443 637 E N -0.110 120.109 120.200 0.031 0.000 2.085 637 E HA -0.237 4.114 4.350 0.003 0.000 0.194 637 E C 1.241 177.818 176.600 -0.037 0.000 0.994 637 E CA 1.375 57.772 56.400 -0.004 0.000 0.801 637 E CB -0.084 29.608 29.700 -0.012 0.000 0.743 637 E HN 0.542 nan 8.360 nan 0.000 0.453 638 D N 0.476 120.845 120.400 -0.051 0.000 2.097 638 D HA -0.172 4.470 4.640 0.003 0.000 0.195 638 D C 2.127 178.355 176.300 -0.121 0.000 0.989 638 D CA 0.764 54.722 54.000 -0.069 0.000 0.827 638 D CB -0.345 40.417 40.800 -0.062 0.000 0.966 638 D HN 0.227 nan 8.370 nan 0.000 0.456 639 L N 1.038 122.135 121.223 -0.210 0.000 1.990 639 L HA -0.227 4.115 4.340 0.003 0.000 0.213 639 L C 2.567 179.234 176.870 -0.339 0.000 1.072 639 L CA 1.731 56.309 54.840 -0.436 0.000 0.755 639 L CB -0.652 40.901 42.059 -0.842 0.000 0.889 639 L HN 0.118 nan 8.230 nan 0.000 0.432 640 S N -0.346 115.242 115.700 -0.187 0.000 2.447 640 S HA -0.137 4.334 4.470 0.003 0.000 0.233 640 S C 1.805 176.408 174.600 0.006 0.000 1.006 640 S CA 1.171 59.367 58.200 -0.007 0.000 0.957 640 S CB -0.382 62.858 63.200 0.067 0.000 0.773 640 S HN 0.398 nan 8.310 nan 0.000 0.507 641 K N 0.272 120.654 120.400 -0.029 0.000 2.500 641 K HA 0.436 4.758 4.320 0.003 0.000 0.206 641 K C 0.302 176.886 176.600 -0.026 0.000 1.034 641 K CA 0.167 56.443 56.287 -0.018 0.000 1.179 641 K CB -0.492 31.996 32.500 -0.020 0.000 0.884 641 K HN 0.879 nan 8.250 nan 0.000 0.493 642 Q N -3.456 116.321 119.800 -0.039 0.000 2.687 642 Q HA 0.472 4.814 4.340 0.003 0.000 0.295 642 Q C 0.219 176.178 176.000 -0.069 0.000 0.920 642 Q CA -0.080 55.698 55.803 -0.042 0.000 0.766 642 Q CB 0.893 29.608 28.738 -0.039 0.000 1.467 642 Q HN 0.064 nan 8.270 nan 0.000 0.415 643 T N -5.107 109.409 114.554 -0.062 0.000 2.986 643 T HA 0.302 4.653 4.350 0.003 0.000 0.264 643 T C 1.417 176.094 174.700 -0.039 0.000 0.964 643 T CA 0.567 62.611 62.100 -0.094 0.000 0.895 643 T CB -0.005 68.834 68.868 -0.048 0.000 1.163 643 T HN 0.667 nan 8.240 nan 0.000 0.517 644 E N 1.999 122.191 120.200 -0.014 0.000 2.077 644 E HA 0.152 4.503 4.350 0.003 0.000 0.193 644 E C 0.920 177.536 176.600 0.027 0.000 0.989 644 E CA 0.907 57.312 56.400 0.009 0.000 0.800 644 E CB -0.745 28.959 29.700 0.008 0.000 0.746 644 E HN 0.805 nan 8.360 nan 0.000 0.452 645 I N 1.087 121.673 120.570 0.027 0.000 2.291 645 I HA 0.498 4.669 4.170 0.003 0.000 0.290 645 I C 0.561 176.740 176.117 0.104 0.000 1.050 645 I CA -0.805 60.531 61.300 0.060 0.000 1.245 645 I CB 1.393 39.414 38.000 0.034 0.000 1.405 645 I HN 0.334 nan 8.210 nan 0.000 0.478 646 A N 6.982 129.879 122.820 0.129 0.000 2.448 646 A HA 0.485 4.806 4.320 0.003 0.000 0.239 646 A C -0.719 176.935 177.584 0.117 0.000 1.080 646 A CA 0.348 52.482 52.037 0.162 0.000 0.779 646 A CB 0.118 19.276 19.000 0.262 0.000 1.026 646 A HN 0.716 nan 8.150 nan 0.000 0.499 647 Y N -2.045 118.259 120.300 0.008 0.000 2.552 647 Y HA 0.733 5.285 4.550 0.003 0.000 0.337 647 Y C 0.042 175.871 175.900 -0.117 0.000 1.094 647 Y CA -0.518 57.414 58.100 -0.280 0.000 1.028 647 Y CB 0.669 38.997 38.460 -0.220 0.000 1.321 647 Y HN 1.138 nan 8.280 nan 0.000 0.456 648 G N -0.070 108.698 108.800 -0.054 0.000 2.753 648 G HA2 0.609 4.570 3.960 0.003 0.000 0.303 648 G HA3 0.609 4.570 3.960 0.003 0.000 0.303 648 G C -1.500 173.585 174.900 0.309 0.000 1.242 648 G CA -0.281 44.852 45.100 0.056 0.000 0.810 648 G HN 0.880 nan 8.290 nan 0.000 0.515 649 T N -1.534 113.306 114.554 0.477 0.000 2.665 649 T HA 0.504 4.855 4.350 0.003 0.000 0.303 649 T C -1.749 173.368 174.700 0.696 0.000 1.334 649 T CA -0.349 62.115 62.100 0.606 0.000 1.011 649 T CB 1.326 70.451 68.868 0.429 0.000 1.573 649 T HN 0.885 nan 8.240 nan 0.000 0.492 650 L N 2.694 124.258 121.223 0.568 0.000 2.367 650 L HA 0.427 4.768 4.340 0.003 0.000 0.275 650 L C -0.238 176.814 176.870 0.304 0.000 1.129 650 L CA 0.034 55.129 54.840 0.426 0.000 0.839 650 L CB 0.405 42.681 42.059 0.362 0.000 1.133 650 L HN 0.528 nan 8.230 nan 0.000 0.453 651 D N 2.940 123.482 120.400 0.236 0.000 2.399 651 D HA 0.122 4.764 4.640 0.003 0.000 0.241 651 D C 0.613 176.992 176.300 0.132 0.000 1.133 651 D CA 0.763 54.829 54.000 0.110 0.000 0.890 651 D CB 0.869 41.721 40.800 0.086 0.000 1.201 651 D HN 0.723 nan 8.370 nan 0.000 0.432 652 S N -0.610 115.140 115.700 0.084 0.000 3.586 652 S HA -0.095 4.377 4.470 0.003 0.000 0.309 652 S C 0.458 175.163 174.600 0.176 0.000 1.195 652 S CA 0.717 58.986 58.200 0.115 0.000 0.895 652 S CB -1.456 61.818 63.200 0.124 0.000 0.983 652 S HN 0.793 nan 8.310 nan 0.000 0.563 653 G N 0.660 109.544 108.800 0.140 0.000 2.818 653 G HA2 0.656 4.618 3.960 0.003 0.000 0.286 653 G HA3 0.656 4.618 3.960 0.003 0.000 0.286 653 G C 0.613 175.548 174.900 0.059 0.000 1.364 653 G CA 0.097 45.257 45.100 0.100 0.000 0.938 653 G HN 0.680 nan 8.290 nan 0.000 0.490 654 S N -1.288 114.415 115.700 0.005 0.000 2.406 654 S HA -0.094 4.378 4.470 0.003 0.000 0.228 654 S C 2.021 176.637 174.600 0.027 0.000 1.020 654 S CA 2.067 60.274 58.200 0.011 0.000 0.965 654 S CB -0.475 62.709 63.200 -0.027 0.000 0.798 654 S HN 0.448 nan 8.310 nan 0.000 0.488 655 T N 2.181 116.751 114.554 0.028 0.000 2.708 655 T HA -0.032 4.320 4.350 0.003 0.000 0.266 655 T C 1.756 176.633 174.700 0.295 0.000 1.037 655 T CA 1.583 63.742 62.100 0.098 0.000 1.146 655 T CB -0.295 68.624 68.868 0.086 0.000 0.865 655 T HN 0.522 nan 8.240 nan 0.000 0.435 656 K N 0.704 121.251 120.400 0.245 0.000 2.026 656 K HA -0.178 4.143 4.320 0.003 0.000 0.208 656 K C 2.388 178.997 176.600 0.016 0.000 1.048 656 K CA 1.563 57.997 56.287 0.245 0.000 0.929 656 K CB -0.085 32.509 32.500 0.156 0.000 0.713 656 K HN 0.139 nan 8.250 nan 0.000 0.439 657 E N 0.392 120.578 120.200 -0.023 0.000 2.058 657 E HA -0.232 4.120 4.350 0.003 0.000 0.194 657 E C 1.673 178.187 176.600 -0.144 0.000 0.997 657 E CA 1.586 57.916 56.400 -0.116 0.000 0.801 657 E CB -0.460 29.215 29.700 -0.042 0.000 0.746 657 E HN 0.365 nan 8.360 nan 0.000 0.450 658 F N -0.286 119.541 119.950 -0.206 0.000 2.087 658 F HA -0.260 4.269 4.527 0.004 0.000 0.299 658 F C 1.748 177.301 175.800 -0.411 0.000 1.100 658 F CA 1.859 59.665 58.000 -0.322 0.000 1.226 658 F CB -0.424 38.319 39.000 -0.429 0.000 0.983 658 F HN 0.083 nan 8.300 nan 0.000 0.479 659 F N 0.159 120.038 119.950 -0.119 0.000 2.163 659 F HA -0.012 4.516 4.527 0.002 0.000 0.297 659 F C 2.699 178.126 175.800 -0.622 0.000 1.094 659 F CA 1.568 59.466 58.000 -0.170 0.000 1.290 659 F CB -0.882 38.279 39.000 0.267 0.000 1.017 659 F HN -0.176 nan 8.300 nan 0.000 0.483 660 R N 0.250 120.132 120.500 -1.031 0.000 2.105 660 R HA -0.149 4.192 4.340 0.003 0.000 0.239 660 R C 1.900 177.807 176.300 -0.656 0.000 1.135 660 R CA 1.284 56.475 56.100 -1.515 0.000 0.967 660 R CB 0.028 29.616 30.300 -1.188 0.000 0.861 660 R HN 0.048 nan 8.270 nan 0.000 0.442 661 R N -0.172 120.054 120.500 -0.457 0.000 2.280 661 R HA 0.143 4.485 4.340 0.003 0.000 0.195 661 R C 0.572 176.703 176.300 -0.280 0.000 0.935 661 R CA 0.077 55.998 56.100 -0.297 0.000 1.033 661 R CB -0.160 29.995 30.300 -0.241 0.000 0.964 661 R HN -0.016 nan 8.270 nan 0.000 0.489 662 S N 1.328 116.805 115.700 -0.372 0.000 2.525 662 S HA 0.204 4.676 4.470 0.003 0.000 0.285 662 S C 1.205 175.738 174.600 -0.112 0.000 1.283 662 S CA 0.443 58.452 58.200 -0.318 0.000 1.072 662 S CB 0.848 63.813 63.200 -0.391 0.000 0.867 662 S HN 0.423 nan 8.310 nan 0.000 0.492 663 K N 4.458 124.802 120.400 -0.094 0.000 2.393 663 K HA 0.242 4.564 4.320 0.003 0.000 0.193 663 K C 0.479 177.057 176.600 -0.036 0.000 1.026 663 K CA 0.217 56.479 56.287 -0.042 0.000 1.064 663 K CB -0.221 32.254 32.500 -0.042 0.000 0.833 663 K HN 0.679 nan 8.250 nan 0.000 0.521 664 I N 1.732 122.272 120.570 -0.050 0.000 2.618 664 I HA 0.186 4.358 4.170 0.003 0.000 0.284 664 I C 1.940 177.987 176.117 -0.117 0.000 1.146 664 I CA -0.924 60.304 61.300 -0.121 0.000 1.425 664 I CB 0.175 38.026 38.000 -0.248 0.000 1.383 664 I HN 0.285 nan 8.210 nan 0.000 0.562 665 A N 6.697 129.448 122.820 -0.116 0.000 1.892 665 A HA -0.150 4.172 4.320 0.003 0.000 0.218 665 A C 2.230 179.797 177.584 -0.028 0.000 1.188 665 A CA 1.991 53.997 52.037 -0.052 0.000 0.631 665 A CB -0.719 18.250 19.000 -0.052 0.000 0.822 665 A HN 0.585 nan 8.150 nan 0.000 0.447 666 V N -1.040 118.787 119.914 -0.146 0.000 2.343 666 V HA -0.224 3.897 4.120 0.003 0.000 0.247 666 V C 2.334 178.538 176.094 0.183 0.000 1.051 666 V CA 2.061 64.317 62.300 -0.073 0.000 1.036 666 V CB -0.909 30.782 31.823 -0.219 0.000 0.654 666 V HN 0.566 nan 8.190 nan 0.000 0.451 667 F N 0.441 120.515 119.950 0.206 0.000 2.234 667 F HA 0.005 4.534 4.527 0.003 0.000 0.296 667 F C 2.196 178.224 175.800 0.381 0.000 1.089 667 F CA 0.908 59.118 58.000 0.349 0.000 1.343 667 F CB -1.165 37.891 39.000 0.093 0.000 1.040 667 F HN 0.307 nan 8.300 nan 0.000 0.498 668 D N 0.442 121.067 120.400 0.375 0.000 2.123 668 D HA -0.231 4.411 4.640 0.003 0.000 0.196 668 D C 2.242 178.752 176.300 0.350 0.000 0.992 668 D CA 1.573 55.768 54.000 0.326 0.000 0.833 668 D CB -0.015 40.892 40.800 0.180 0.000 0.954 668 D HN 0.170 nan 8.370 nan 0.000 0.455 669 K N -0.558 120.011 120.400 0.281 0.000 2.026 669 K HA -0.162 4.160 4.320 0.003 0.000 0.208 669 K C 2.230 179.031 176.600 0.336 0.000 1.048 669 K CA 1.349 57.784 56.287 0.247 0.000 0.929 669 K CB -0.096 32.509 32.500 0.176 0.000 0.713 669 K HN 0.203 nan 8.250 nan 0.000 0.439 670 M N -0.304 119.561 119.600 0.441 0.000 2.082 670 M HA -0.252 4.230 4.480 0.003 0.000 0.258 670 M C 2.140 178.730 176.300 0.484 0.000 1.069 670 M CA 1.915 57.544 55.300 0.549 0.000 1.102 670 M CB -0.593 32.352 32.600 0.576 0.000 1.336 670 M HN 0.446 nan 8.290 nan 0.000 0.404 671 W N 1.299 122.801 121.300 0.338 0.000 2.355 671 W HA -0.201 4.460 4.660 0.003 0.000 0.309 671 W C 1.853 178.472 176.519 0.168 0.000 1.206 671 W CA 1.991 59.492 57.345 0.259 0.000 1.284 671 W CB -0.450 29.197 29.460 0.311 0.000 1.145 671 W HN 0.213 nan 8.180 nan 0.000 0.502 672 T N 0.568 115.166 114.554 0.074 0.000 2.665 672 T HA -0.351 4.001 4.350 0.003 0.000 0.268 672 T C 1.357 175.972 174.700 -0.141 0.000 1.035 672 T CA 2.199 64.254 62.100 -0.074 0.000 1.151 672 T CB -1.186 67.725 68.868 0.071 0.000 0.862 672 T HN 0.390 nan 8.240 nan 0.000 0.438 673 Y N 1.686 121.916 120.300 -0.115 0.000 2.097 673 Y HA -0.158 4.393 4.550 0.003 0.000 0.282 673 Y C 2.366 178.067 175.900 -0.331 0.000 1.152 673 Y CA 1.395 59.383 58.100 -0.187 0.000 1.136 673 Y CB -0.519 37.850 38.460 -0.151 0.000 0.975 673 Y HN 0.106 nan 8.280 nan 0.000 0.498 674 M N 0.648 119.841 119.600 -0.678 0.000 2.159 674 M HA -0.191 4.291 4.480 0.003 0.000 0.263 674 M C 2.304 178.143 176.300 -0.768 0.000 1.063 674 M CA 2.189 56.959 55.300 -0.882 0.000 1.110 674 M CB -0.368 31.987 32.600 -0.408 0.000 1.374 674 M HN 0.393 nan 8.290 nan 0.000 0.411 675 R N -0.269 119.765 120.500 -0.776 0.000 2.189 675 R HA -0.022 4.320 4.340 0.003 0.000 0.218 675 R C 1.584 177.673 176.300 -0.351 0.000 1.074 675 R CA 1.662 57.389 56.100 -0.623 0.000 0.991 675 R CB -0.449 29.203 30.300 -1.080 0.000 0.883 675 R HN 0.358 nan 8.270 nan 0.000 0.457 676 S N -0.469 114.988 115.700 -0.406 0.000 2.629 676 S HA 0.401 4.873 4.470 0.003 0.000 0.236 676 S C 0.590 175.001 174.600 -0.314 0.000 1.010 676 S CA -0.325 57.708 58.200 -0.278 0.000 0.981 676 S CB 0.647 63.727 63.200 -0.201 0.000 0.919 676 S HN 0.416 nan 8.310 nan 0.000 0.514 677 A N 1.720 124.232 122.820 -0.512 0.000 2.425 677 A HA 0.591 4.913 4.320 0.003 0.000 0.249 677 A C 0.171 177.581 177.584 -0.291 0.000 1.084 677 A CA -0.023 51.703 52.037 -0.517 0.000 0.781 677 A CB 0.279 18.711 19.000 -0.946 0.000 1.019 677 A HN 0.458 nan 8.150 nan 0.000 0.490 678 E N 1.553 121.645 120.200 -0.179 0.000 2.275 678 E HA 0.443 4.795 4.350 0.003 0.000 0.270 678 E C -2.442 174.116 176.600 -0.070 0.000 0.882 678 E CA -1.376 54.959 56.400 -0.108 0.000 0.758 678 E CB 1.228 30.882 29.700 -0.076 0.000 1.195 678 E HN 0.602 nan 8.360 nan 0.000 0.419 679 P HA 0.038 nan 4.420 nan 0.000 0.270 679 P C -0.137 177.102 177.300 -0.102 0.000 1.223 679 P CA -0.293 62.766 63.100 -0.068 0.000 0.785 679 P CB 0.440 32.105 31.700 -0.057 0.000 0.923 680 S N 0.237 115.883 115.700 -0.089 0.000 2.593 680 S HA -0.013 4.459 4.470 0.003 0.000 0.300 680 S C 1.144 175.640 174.600 -0.174 0.000 1.267 680 S CA -0.139 57.994 58.200 -0.111 0.000 1.065 680 S CB -0.119 63.085 63.200 0.007 0.000 0.807 680 S HN 0.347 nan 8.310 nan 0.000 0.499 681 V N 3.805 123.500 119.914 -0.365 0.000 3.623 681 V HA 0.380 4.501 4.120 0.003 0.000 0.271 681 V C 0.280 176.225 176.094 -0.248 0.000 1.248 681 V CA -0.001 62.130 62.300 -0.281 0.000 1.156 681 V CB -1.171 30.443 31.823 -0.348 0.000 0.870 681 V HN 0.618 nan 8.190 nan 0.000 0.453 682 F N 1.561 121.554 119.950 0.073 0.000 2.371 682 F HA 0.694 5.222 4.527 0.002 0.000 0.329 682 F C 0.357 176.198 175.800 0.068 0.000 1.107 682 F CA -0.700 57.370 58.000 0.117 0.000 1.137 682 F CB 1.443 40.505 39.000 0.103 0.000 1.214 682 F HN 0.043 nan 8.300 nan 0.000 0.536 683 V N -0.915 119.179 119.914 0.299 0.000 3.074 683 V HA 0.864 4.986 4.120 0.003 0.000 0.314 683 V C 0.316 176.509 176.094 0.165 0.000 1.117 683 V CA -0.749 61.633 62.300 0.136 0.000 1.014 683 V CB 1.171 32.994 31.823 -0.001 0.000 1.057 683 V HN 0.796 nan 8.190 nan 0.000 0.438 684 R N 0.380 120.941 120.500 0.103 0.000 2.189 684 R HA 0.474 4.816 4.340 0.003 0.000 0.203 684 R C 1.062 177.433 176.300 0.119 0.000 1.012 684 R CA 1.227 57.389 56.100 0.104 0.000 1.015 684 R CB -0.822 29.517 30.300 0.065 0.000 0.938 684 R HN 1.291 nan 8.270 nan 0.000 0.472 685 T N -5.688 108.930 114.554 0.107 0.000 2.900 685 T HA 0.631 4.982 4.350 0.003 0.000 0.303 685 T C 1.126 175.908 174.700 0.137 0.000 1.142 685 T CA -0.120 62.058 62.100 0.130 0.000 1.007 685 T CB 1.806 70.722 68.868 0.081 0.000 1.156 685 T HN 0.238 nan 8.240 nan 0.000 0.490 686 A N 1.277 124.230 122.820 0.222 0.000 1.972 686 A HA 0.256 4.578 4.320 0.003 0.000 0.219 686 A C 2.508 180.171 177.584 0.132 0.000 1.169 686 A CA 1.904 54.108 52.037 0.278 0.000 0.635 686 A CB -1.388 17.831 19.000 0.366 0.000 0.810 686 A HN 1.362 nan 8.150 nan 0.000 0.446 687 A N -0.194 122.690 122.820 0.107 0.000 1.902 687 A HA -0.214 4.107 4.320 0.003 0.000 0.217 687 A C 2.043 179.628 177.584 0.001 0.000 1.181 687 A CA 1.834 53.912 52.037 0.068 0.000 0.623 687 A CB -0.565 18.475 19.000 0.065 0.000 0.818 687 A HN 0.691 nan 8.150 nan 0.000 0.443 688 E N -0.429 119.753 120.200 -0.029 0.000 2.085 688 E HA -0.147 4.205 4.350 0.003 0.000 0.194 688 E C 2.079 178.561 176.600 -0.198 0.000 0.994 688 E CA 1.193 57.542 56.400 -0.086 0.000 0.801 688 E CB -0.488 29.173 29.700 -0.064 0.000 0.743 688 E HN 0.501 nan 8.360 nan 0.000 0.453 689 G N 0.672 109.254 108.800 -0.363 0.000 2.446 689 G HA2 -0.257 3.705 3.960 0.003 0.000 0.217 689 G HA3 -0.257 3.705 3.960 0.003 0.000 0.217 689 G C 1.671 176.325 174.900 -0.409 0.000 1.168 689 G CA 1.075 45.678 45.100 -0.829 0.000 0.771 689 G HN 0.253 nan 8.290 nan 0.000 0.551 690 V N 1.495 121.320 119.914 -0.147 0.000 2.343 690 V HA -0.111 4.011 4.120 0.003 0.000 0.247 690 V C 3.328 179.447 176.094 0.043 0.000 1.051 690 V CA 2.018 64.364 62.300 0.076 0.000 1.036 690 V CB -0.830 31.079 31.823 0.143 0.000 0.654 690 V HN 0.481 nan 8.190 nan 0.000 0.451 691 A N -0.217 122.598 122.820 -0.007 0.000 1.972 691 A HA -0.246 4.076 4.320 0.003 0.000 0.219 691 A C 2.401 179.967 177.584 -0.029 0.000 1.169 691 A CA 1.992 54.023 52.037 -0.010 0.000 0.635 691 A CB -0.540 18.446 19.000 -0.023 0.000 0.810 691 A HN 0.491 nan 8.150 nan 0.000 0.446 692 R N -0.460 119.988 120.500 -0.087 0.000 2.090 692 R HA -0.053 4.289 4.340 0.003 0.000 0.228 692 R C 1.901 178.218 176.300 0.028 0.000 1.110 692 R CA 1.453 57.459 56.100 -0.158 0.000 0.973 692 R CB -0.327 29.679 30.300 -0.489 0.000 0.869 692 R HN 0.302 nan 8.270 nan 0.000 0.440 693 V N 1.106 121.145 119.914 0.208 0.000 2.287 693 V HA -0.271 3.850 4.120 0.003 0.000 0.248 693 V C 2.378 178.555 176.094 0.140 0.000 1.053 693 V CA 2.056 64.517 62.300 0.269 0.000 1.027 693 V CB -0.514 31.463 31.823 0.257 0.000 0.646 693 V HN 0.385 nan 8.190 nan 0.000 0.447 694 R N 0.274 120.829 120.500 0.092 0.000 2.096 694 R HA -0.129 4.213 4.340 0.003 0.000 0.235 694 R C 2.419 178.746 176.300 0.045 0.000 1.127 694 R CA 1.849 57.986 56.100 0.062 0.000 0.968 694 R CB -0.336 29.992 30.300 0.048 0.000 0.861 694 R HN 0.591 nan 8.270 nan 0.000 0.440 695 K N 0.369 120.788 120.400 0.032 0.000 2.356 695 K HA 0.035 4.356 4.320 0.003 0.000 0.195 695 K C 1.577 178.190 176.600 0.022 0.000 1.037 695 K CA 0.983 57.280 56.287 0.015 0.000 1.014 695 K CB 0.087 32.583 32.500 -0.007 0.000 0.815 695 K HN 0.320 nan 8.250 nan 0.000 0.507 696 S N 0.393 116.119 115.700 0.044 0.000 2.631 696 S HA 0.111 4.583 4.470 0.003 0.000 0.217 696 S C 0.423 175.062 174.600 0.065 0.000 0.958 696 S CA 0.426 58.660 58.200 0.056 0.000 0.920 696 S CB -0.456 62.801 63.200 0.096 0.000 0.776 696 S HN 0.510 nan 8.310 nan 0.000 0.517 697 K N 0.315 120.749 120.400 0.057 0.000 3.117 697 K HA -0.165 4.156 4.320 0.003 0.000 0.269 697 K C 0.847 177.479 176.600 0.053 0.000 1.098 697 K CA 0.263 56.578 56.287 0.046 0.000 0.785 697 K CB -2.336 30.184 32.500 0.034 0.000 1.242 697 K HN 1.016 nan 8.250 nan 0.000 0.491 698 G N 0.027 108.869 108.800 0.069 0.000 2.179 698 G HA2 -0.322 3.640 3.960 0.003 0.000 0.260 698 G HA3 -0.322 3.640 3.960 0.003 0.000 0.260 698 G C 0.572 175.517 174.900 0.075 0.000 0.977 698 G CA 0.568 45.707 45.100 0.065 0.000 0.641 698 G HN 0.238 nan 8.290 nan 0.000 0.533 699 K N -0.802 119.657 120.400 0.099 0.000 2.374 699 K HA 0.281 4.603 4.320 0.003 0.000 0.196 699 K C -0.110 176.606 176.600 0.193 0.000 1.023 699 K CA -0.133 56.221 56.287 0.112 0.000 1.103 699 K CB 0.521 33.075 32.500 0.090 0.000 0.848 699 K HN 0.541 nan 8.250 nan 0.000 0.528 700 Y N 0.453 120.790 120.300 0.060 0.000 2.406 700 Y HA 0.485 5.036 4.550 0.002 0.000 0.340 700 Y C -1.344 174.625 175.900 0.114 0.000 0.975 700 Y CA -1.243 56.908 58.100 0.086 0.000 1.056 700 Y CB 1.620 40.115 38.460 0.058 0.000 1.210 700 Y HN -0.014 nan 8.280 nan 0.000 0.448 701 A N 5.095 127.684 122.820 -0.384 0.000 2.350 701 A HA 0.624 4.946 4.320 0.003 0.000 0.324 701 A C -2.399 174.954 177.584 -0.386 0.000 1.118 701 A CA -0.567 51.330 52.037 -0.234 0.000 0.783 701 A CB 0.800 19.729 19.000 -0.120 0.000 1.236 701 A HN 0.695 nan 8.150 nan 0.000 0.457 702 Y N 2.096 122.270 120.300 -0.210 0.000 2.341 702 Y HA 0.614 5.166 4.550 0.002 0.000 0.338 702 Y C -1.173 174.732 175.900 0.009 0.000 0.965 702 Y CA -1.340 56.714 58.100 -0.078 0.000 1.108 702 Y CB 1.342 39.899 38.460 0.162 0.000 1.180 702 Y HN 0.538 nan 8.280 nan 0.000 0.458 703 L N 8.383 129.432 121.223 -0.290 0.000 2.255 703 L HA 0.542 4.883 4.340 0.003 0.000 0.289 703 L C -0.615 175.941 176.870 -0.524 0.000 1.046 703 L CA -0.309 54.370 54.840 -0.268 0.000 0.816 703 L CB 0.409 42.451 42.059 -0.029 0.000 1.197 703 L HN 0.685 nan 8.230 nan 0.000 0.427 704 L N -0.160 120.794 121.223 -0.448 0.000 2.491 704 L HA 0.654 4.996 4.340 0.003 0.000 0.254 704 L C -0.858 175.913 176.870 -0.165 0.000 1.048 704 L CA -1.042 53.569 54.840 -0.382 0.000 0.855 704 L CB 1.895 43.653 42.059 -0.503 0.000 1.466 704 L HN 0.302 nan 8.230 nan 0.000 0.409 705 E N 0.508 120.661 120.200 -0.078 0.000 2.383 705 E HA 0.124 4.476 4.350 0.003 0.000 0.264 705 E C 0.796 177.408 176.600 0.020 0.000 1.050 705 E CA 0.384 56.757 56.400 -0.044 0.000 0.896 705 E CB 1.434 31.143 29.700 0.015 0.000 0.982 705 E HN 0.770 nan 8.360 nan 0.000 0.424 706 S N 1.514 117.200 115.700 -0.024 0.000 2.383 706 S HA -0.249 4.223 4.470 0.003 0.000 0.229 706 S C 1.961 176.633 174.600 0.121 0.000 1.030 706 S CA 1.789 59.996 58.200 0.013 0.000 1.002 706 S CB -0.847 62.324 63.200 -0.048 0.000 0.829 706 S HN 0.723 nan 8.310 nan 0.000 0.467 707 T N 1.644 116.294 114.554 0.160 0.000 2.635 707 T HA -0.132 4.220 4.350 0.003 0.000 0.267 707 T C 1.915 176.982 174.700 0.611 0.000 1.040 707 T CA 1.758 64.082 62.100 0.373 0.000 1.156 707 T CB -0.776 68.371 68.868 0.464 0.000 0.863 707 T HN 0.429 nan 8.240 nan 0.000 0.430 708 M N 1.321 121.194 119.600 0.455 0.000 2.132 708 M HA -0.007 4.475 4.480 0.003 0.000 0.263 708 M C 2.621 179.122 176.300 0.336 0.000 1.065 708 M CA 1.413 56.948 55.300 0.393 0.000 1.122 708 M CB -0.674 32.120 32.600 0.323 0.000 1.365 708 M HN 0.201 nan 8.290 nan 0.000 0.411 709 N N 0.948 119.795 118.700 0.244 0.000 2.069 709 N HA -0.177 4.565 4.740 0.003 0.000 0.191 709 N C 1.426 177.056 175.510 0.199 0.000 1.031 709 N CA 1.735 54.895 53.050 0.183 0.000 0.852 709 N CB -0.096 38.453 38.487 0.104 0.000 1.018 709 N HN 0.407 nan 8.380 nan 0.000 0.423 710 E N -1.202 119.145 120.200 0.246 0.000 2.110 710 E HA -0.199 4.153 4.350 0.003 0.000 0.193 710 E C 1.694 178.498 176.600 0.340 0.000 0.988 710 E CA 0.794 57.352 56.400 0.264 0.000 0.804 710 E CB -0.247 29.610 29.700 0.263 0.000 0.745 710 E HN 0.446 nan 8.360 nan 0.000 0.458 711 Y N 1.430 121.904 120.300 0.290 0.000 2.097 711 Y HA -0.263 4.287 4.550 0.001 0.000 0.282 711 Y C 1.953 177.865 175.900 0.019 0.000 1.152 711 Y CA 1.479 59.586 58.100 0.011 0.000 1.136 711 Y CB -0.108 38.160 38.460 -0.319 0.000 0.975 711 Y HN -0.017 nan 8.280 nan 0.000 0.498 712 I N 0.666 121.235 120.570 -0.001 0.000 2.315 712 I HA -0.248 3.924 4.170 0.003 0.000 0.248 712 I C 2.381 178.455 176.117 -0.072 0.000 1.117 712 I CA 1.634 62.886 61.300 -0.079 0.000 1.404 712 I CB -1.355 36.710 38.000 0.110 0.000 1.071 712 I HN 0.417 nan 8.210 nan 0.000 0.419 713 E N 0.698 120.901 120.200 0.005 0.000 2.219 713 E HA -0.235 4.116 4.350 0.003 0.000 0.198 713 E C 1.313 177.897 176.600 -0.028 0.000 0.998 713 E CA 1.033 57.439 56.400 0.010 0.000 0.818 713 E CB 0.252 29.981 29.700 0.049 0.000 0.741 713 E HN 0.434 nan 8.360 nan 0.000 0.477 714 Q N 0.177 119.929 119.800 -0.080 0.000 2.220 714 Q HA 0.132 4.474 4.340 0.003 0.000 0.205 714 Q C -0.266 175.632 176.000 -0.170 0.000 0.865 714 Q CA 0.179 55.926 55.803 -0.093 0.000 0.960 714 Q CB 0.727 29.442 28.738 -0.037 0.000 1.097 714 Q HN 0.054 nan 8.270 nan 0.000 0.493 715 R N 1.434 121.808 120.500 -0.211 0.000 2.711 715 R HA 0.297 4.639 4.340 0.003 0.000 0.284 715 R C 0.223 176.467 176.300 -0.094 0.000 0.968 715 R CA -0.650 55.330 56.100 -0.200 0.000 0.924 715 R CB 1.495 31.605 30.300 -0.317 0.000 1.162 715 R HN 0.107 nan 8.270 nan 0.000 0.465 716 K N 2.404 122.768 120.400 -0.060 0.000 2.518 716 K HA 0.038 4.360 4.320 0.003 0.000 0.276 716 K C -1.644 174.947 176.600 -0.015 0.000 0.974 716 K CA -0.606 55.666 56.287 -0.026 0.000 0.986 716 K CB 0.337 32.829 32.500 -0.013 0.000 0.901 716 K HN 0.260 nan 8.250 nan 0.000 0.497 717 P HA 0.134 nan 4.420 nan 0.000 0.249 717 P C -0.687 176.613 177.300 0.000 0.000 1.544 717 P CA -0.332 62.769 63.100 0.000 0.000 0.932 717 P CB -0.640 31.065 31.700 0.008 0.000 1.524 718 c N 0.945 119.541 118.600 -0.007 0.000 4.350 718 c HA -0.109 4.463 4.570 0.003 0.000 0.302 718 c C 1.175 175.269 174.090 0.008 0.000 1.390 718 c CA 1.073 57.399 56.329 -0.005 0.000 2.016 718 c CB -3.005 39.501 42.510 -0.006 0.000 1.271 718 c HN 0.531 nan 8.230 nan 0.000 0.760 719 D N -0.455 119.955 120.400 0.016 0.000 2.431 719 D HA 0.158 4.800 4.640 0.003 0.000 0.213 719 D C 0.507 176.828 176.300 0.035 0.000 1.130 719 D CA 0.847 54.862 54.000 0.024 0.000 0.834 719 D CB 0.128 40.943 40.800 0.026 0.000 0.985 719 D HN 0.694 nan 8.370 nan 0.000 0.504 720 T N -1.552 113.024 114.554 0.037 0.000 2.924 720 T HA 0.730 5.082 4.350 0.003 0.000 0.291 720 T C -0.020 174.707 174.700 0.044 0.000 1.045 720 T CA -0.957 61.174 62.100 0.052 0.000 1.015 720 T CB 2.314 71.226 68.868 0.074 0.000 1.103 720 T HN 0.214 nan 8.240 nan 0.000 0.496 721 M N -0.163 119.465 119.600 0.048 0.000 2.520 721 M HA 0.588 5.069 4.480 0.003 0.000 0.283 721 M C -1.126 175.200 176.300 0.042 0.000 1.237 721 M CA -1.130 54.195 55.300 0.041 0.000 0.885 721 M CB 2.394 35.012 32.600 0.029 0.000 1.727 721 M HN 0.656 nan 8.290 nan 0.000 0.468 722 K N 2.427 122.851 120.400 0.040 0.000 2.349 722 K HA 0.508 4.829 4.320 0.003 0.000 0.288 722 K C -0.957 175.652 176.600 0.016 0.000 1.058 722 K CA -0.518 55.787 56.287 0.030 0.000 0.953 722 K CB 0.703 33.223 32.500 0.034 0.000 0.997 722 K HN 0.658 nan 8.250 nan 0.000 0.477 723 V N 1.208 121.125 119.914 0.006 0.000 2.715 723 V HA 0.891 5.012 4.120 0.003 0.000 0.310 723 V C 0.281 176.371 176.094 -0.005 0.000 1.054 723 V CA 0.055 62.354 62.300 -0.001 0.000 0.928 723 V CB 0.723 32.543 31.823 -0.005 0.000 1.007 723 V HN 1.081 nan 8.190 nan 0.000 0.437 724 G N 2.233 111.031 108.800 -0.003 0.000 2.796 724 G HA2 0.340 4.301 3.960 0.003 0.000 0.571 724 G HA3 0.340 4.301 3.960 0.003 0.000 0.571 724 G C 0.153 175.050 174.900 -0.005 0.000 1.370 724 G CA -0.081 45.019 45.100 -0.000 0.000 0.856 724 G HN 1.941 nan 8.290 nan 0.000 0.538 725 G N -0.599 108.200 108.800 -0.001 0.000 2.543 725 G HA2 0.542 4.504 3.960 0.003 0.000 0.290 725 G HA3 0.542 4.504 3.960 0.003 0.000 0.290 725 G C 0.052 174.936 174.900 -0.027 0.000 1.310 725 G CA -0.175 44.918 45.100 -0.013 0.000 1.025 725 G HN 0.846 nan 8.290 nan 0.000 0.502 726 N N -0.819 117.851 118.700 -0.050 0.000 2.530 726 N HA 0.194 4.936 4.740 0.003 0.000 0.277 726 N C 0.948 176.406 175.510 -0.087 0.000 1.168 726 N CA -0.626 52.368 53.050 -0.094 0.000 0.979 726 N CB 1.681 40.095 38.487 -0.122 0.000 1.141 726 N HN 0.118 nan 8.380 nan 0.000 0.459 727 L N 0.402 121.522 121.223 -0.171 0.000 2.341 727 L HA 0.083 4.424 4.340 0.003 0.000 0.214 727 L C 0.471 177.215 176.870 -0.210 0.000 1.115 727 L CA 1.062 55.797 54.840 -0.175 0.000 0.820 727 L CB -0.634 41.125 42.059 -0.501 0.000 0.944 727 L HN 0.666 nan 8.230 nan 0.000 0.452 728 D N -3.877 116.345 120.400 -0.297 0.000 2.759 728 D HA 0.404 5.046 4.640 0.003 0.000 0.321 728 D C -0.880 175.301 176.300 -0.200 0.000 1.267 728 D CA -0.712 53.156 54.000 -0.221 0.000 0.933 728 D CB 1.060 41.677 40.800 -0.306 0.000 1.431 728 D HN -0.264 nan 8.370 nan 0.000 0.504 729 S N -0.848 114.754 115.700 -0.164 0.000 2.672 729 S HA 0.661 5.133 4.470 0.003 0.000 0.291 729 S C -0.632 173.859 174.600 -0.182 0.000 1.145 729 S CA -0.947 57.152 58.200 -0.168 0.000 1.013 729 S CB 1.203 64.329 63.200 -0.123 0.000 1.017 729 S HN 0.643 nan 8.310 nan 0.000 0.487 730 K N 0.975 121.233 120.400 -0.236 0.000 2.308 730 K HA 0.858 5.180 4.320 0.003 0.000 0.268 730 K C -0.596 175.803 176.600 -0.335 0.000 0.992 730 K CA -1.297 54.837 56.287 -0.254 0.000 0.836 730 K CB 0.926 33.276 32.500 -0.249 0.000 1.507 730 K HN 0.594 nan 8.250 nan 0.000 0.394 731 G N 0.033 108.614 108.800 -0.365 0.000 2.696 731 G HA2 0.556 4.518 3.960 0.003 0.000 0.295 731 G HA3 0.556 4.518 3.960 0.003 0.000 0.295 731 G C -1.899 172.741 174.900 -0.433 0.000 1.398 731 G CA -0.567 44.268 45.100 -0.441 0.000 0.920 731 G HN 0.282 nan 8.290 nan 0.000 0.492 732 Y N 0.048 120.041 120.300 -0.512 0.000 2.310 732 Y HA 0.656 5.207 4.550 0.002 0.000 0.326 732 Y C 0.955 176.527 175.900 -0.547 0.000 1.151 732 Y CA -0.910 56.834 58.100 -0.593 0.000 1.195 732 Y CB 1.926 39.819 38.460 -0.944 0.000 1.210 732 Y HN 0.674 nan 8.280 nan 0.000 0.483 733 G N 1.965 110.811 108.800 0.078 0.000 2.519 733 G HA2 0.604 4.566 3.960 0.003 0.000 0.307 733 G HA3 0.604 4.566 3.960 0.003 0.000 0.307 733 G C -1.435 173.828 174.900 0.604 0.000 1.266 733 G CA -0.910 44.402 45.100 0.354 0.000 0.970 733 G HN 0.443 nan 8.290 nan 0.000 0.481 734 I N 1.436 122.313 120.570 0.513 0.000 2.471 734 I HA 0.436 4.608 4.170 0.003 0.000 0.286 734 I C 0.888 177.098 176.117 0.154 0.000 1.079 734 I CA 0.275 61.747 61.300 0.285 0.000 1.398 734 I CB 1.408 39.500 38.000 0.153 0.000 1.403 734 I HN 0.536 nan 8.210 nan 0.000 0.530 735 A N 4.851 127.668 122.820 -0.005 0.000 2.337 735 A HA 0.903 5.224 4.320 0.003 0.000 0.329 735 A C -0.111 177.334 177.584 -0.230 0.000 1.146 735 A CA -0.382 51.487 52.037 -0.281 0.000 0.800 735 A CB 0.877 19.574 19.000 -0.504 0.000 1.220 735 A HN 0.709 nan 8.150 nan 0.000 0.472 736 T N -0.342 114.051 114.554 -0.268 0.000 2.883 736 T HA 0.731 5.083 4.350 0.003 0.000 0.296 736 T C -3.186 171.372 174.700 -0.237 0.000 1.117 736 T CA -2.085 59.890 62.100 -0.208 0.000 1.006 736 T CB 1.406 70.184 68.868 -0.149 0.000 1.191 736 T HN 0.301 nan 8.240 nan 0.000 0.508 737 P HA 0.159 nan 4.420 nan 0.000 0.266 737 P C -0.294 176.901 177.300 -0.175 0.000 1.195 737 P CA -0.391 62.590 63.100 -0.199 0.000 0.768 737 P CB 0.357 31.963 31.700 -0.157 0.000 0.838 738 K N 2.245 122.537 120.400 -0.181 0.000 2.491 738 K HA 0.124 4.446 4.320 0.003 0.000 0.279 738 K C 1.236 177.776 176.600 -0.100 0.000 1.026 738 K CA 1.265 57.469 56.287 -0.139 0.000 1.070 738 K CB -0.777 31.643 32.500 -0.133 0.000 0.887 738 K HN 0.800 nan 8.250 nan 0.000 0.481 739 G N 2.169 110.922 108.800 -0.079 0.000 2.179 739 G HA2 -0.309 3.652 3.960 0.003 0.000 0.260 739 G HA3 -0.309 3.652 3.960 0.003 0.000 0.260 739 G C 0.129 174.995 174.900 -0.058 0.000 0.977 739 G CA 0.451 45.517 45.100 -0.058 0.000 0.641 739 G HN 0.714 nan 8.290 nan 0.000 0.533 740 S N 0.439 116.094 115.700 -0.074 0.000 2.558 740 S HA 0.420 4.891 4.470 0.003 0.000 0.288 740 S C 2.008 176.576 174.600 -0.053 0.000 1.318 740 S CA 0.983 59.139 58.200 -0.072 0.000 1.056 740 S CB 0.850 63.993 63.200 -0.096 0.000 0.853 740 S HN 1.578 nan 8.310 nan 0.000 0.505 741 S N 5.012 120.686 115.700 -0.044 0.000 2.447 741 S HA -0.042 4.429 4.470 0.003 0.000 0.233 741 S C 1.800 176.388 174.600 -0.020 0.000 1.006 741 S CA 0.610 58.794 58.200 -0.026 0.000 0.957 741 S CB -0.541 62.648 63.200 -0.019 0.000 0.773 741 S HN 0.740 nan 8.310 nan 0.000 0.507 742 L N 1.426 122.624 121.223 -0.042 0.000 2.131 742 L HA -0.007 4.335 4.340 0.003 0.000 0.210 742 L C 2.884 179.750 176.870 -0.007 0.000 1.092 742 L CA 1.007 55.828 54.840 -0.033 0.000 0.759 742 L CB -1.265 40.729 42.059 -0.107 0.000 0.903 742 L HN 0.543 nan 8.230 nan 0.000 0.435 743 G N 0.354 109.139 108.800 -0.024 0.000 2.599 743 G HA2 -0.454 3.507 3.960 0.003 0.000 0.219 743 G HA3 -0.454 3.507 3.960 0.003 0.000 0.219 743 G C 1.274 176.183 174.900 0.015 0.000 1.193 743 G CA 1.485 46.578 45.100 -0.012 0.000 0.778 743 G HN 0.427 nan 8.290 nan 0.000 0.589 744 N N 1.191 119.900 118.700 0.015 0.000 2.036 744 N HA -0.055 4.686 4.740 0.003 0.000 0.195 744 N C 2.420 177.952 175.510 0.036 0.000 1.037 744 N CA 2.337 55.401 53.050 0.023 0.000 0.855 744 N CB -0.570 37.929 38.487 0.019 0.000 1.033 744 N HN 0.312 nan 8.380 nan 0.000 0.423 745 A N 0.180 123.028 122.820 0.047 0.000 1.902 745 A HA -0.104 4.217 4.320 0.003 0.000 0.217 745 A C 2.501 180.127 177.584 0.070 0.000 1.181 745 A CA 2.222 54.298 52.037 0.065 0.000 0.623 745 A CB -1.240 17.816 19.000 0.094 0.000 0.818 745 A HN 0.386 nan 8.150 nan 0.000 0.443 746 V N -0.899 119.063 119.914 0.079 0.000 2.358 746 V HA -0.238 3.883 4.120 0.003 0.000 0.246 746 V C 2.078 178.206 176.094 0.056 0.000 1.047 746 V CA 2.640 64.987 62.300 0.079 0.000 1.035 746 V CB -1.405 30.469 31.823 0.085 0.000 0.658 746 V HN 0.558 nan 8.190 nan 0.000 0.452 747 N N 1.072 119.804 118.700 0.053 0.000 2.069 747 N HA -0.133 4.609 4.740 0.003 0.000 0.191 747 N C 1.688 177.219 175.510 0.034 0.000 1.031 747 N CA 2.334 55.416 53.050 0.053 0.000 0.852 747 N CB -0.563 37.954 38.487 0.050 0.000 1.018 747 N HN 0.589 nan 8.380 nan 0.000 0.423 748 L N -0.279 120.958 121.223 0.024 0.000 2.079 748 L HA -0.128 4.213 4.340 0.003 0.000 0.210 748 L C 2.463 179.316 176.870 -0.028 0.000 1.081 748 L CA 1.258 56.101 54.840 0.006 0.000 0.752 748 L CB -0.662 41.405 42.059 0.014 0.000 0.896 748 L HN 0.255 nan 8.230 nan 0.000 0.433 749 A N -0.288 122.511 122.820 -0.034 0.000 1.877 749 A HA -0.140 4.182 4.320 0.003 0.000 0.216 749 A C 2.360 179.869 177.584 -0.125 0.000 1.186 749 A CA 1.738 53.700 52.037 -0.124 0.000 0.620 749 A CB -0.810 18.153 19.000 -0.062 0.000 0.822 749 A HN 0.173 nan 8.150 nan 0.000 0.443 750 V N 0.286 120.182 119.914 -0.030 0.000 2.295 750 V HA -0.270 3.851 4.120 0.003 0.000 0.246 750 V C 2.590 178.692 176.094 0.014 0.000 1.049 750 V CA 2.014 64.325 62.300 0.018 0.000 1.024 750 V CB -0.800 31.084 31.823 0.101 0.000 0.648 750 V HN 0.575 nan 8.190 nan 0.000 0.447 751 L N -0.153 121.074 121.223 0.007 0.000 2.042 751 L HA -0.244 4.098 4.340 0.003 0.000 0.210 751 L C 2.579 179.434 176.870 -0.025 0.000 1.076 751 L CA 2.157 56.998 54.840 0.002 0.000 0.749 751 L CB -0.679 41.383 42.059 0.004 0.000 0.893 751 L HN 0.338 nan 8.230 nan 0.000 0.432 752 K N 0.757 121.116 120.400 -0.068 0.000 2.025 752 K HA -0.159 4.163 4.320 0.003 0.000 0.207 752 K C 2.169 178.705 176.600 -0.106 0.000 1.049 752 K CA 1.204 57.431 56.287 -0.099 0.000 0.933 752 K CB -0.076 32.319 32.500 -0.174 0.000 0.714 752 K HN 0.204 nan 8.250 nan 0.000 0.438 753 L N 1.109 122.246 121.223 -0.143 0.000 2.083 753 L HA -0.203 4.139 4.340 0.003 0.000 0.209 753 L C 2.409 179.271 176.870 -0.014 0.000 1.083 753 L CA 1.229 56.015 54.840 -0.090 0.000 0.752 753 L CB -0.678 41.324 42.059 -0.095 0.000 0.899 753 L HN 0.339 nan 8.230 nan 0.000 0.433 754 N N 0.480 119.186 118.700 0.010 0.000 2.084 754 N HA -0.215 4.527 4.740 0.003 0.000 0.190 754 N C 1.755 177.276 175.510 0.019 0.000 1.030 754 N CA 1.612 54.683 53.050 0.036 0.000 0.849 754 N CB 0.021 38.535 38.487 0.045 0.000 1.012 754 N HN 0.311 nan 8.380 nan 0.000 0.423 755 E N -0.339 119.864 120.200 0.004 0.000 2.150 755 E HA -0.122 4.229 4.350 0.003 0.000 0.193 755 E C 1.641 178.244 176.600 0.006 0.000 0.985 755 E CA 0.670 57.072 56.400 0.004 0.000 0.814 755 E CB -0.062 29.637 29.700 -0.002 0.000 0.752 755 E HN 0.572 nan 8.360 nan 0.000 0.466 756 Q N -0.623 119.179 119.800 0.003 0.000 2.472 756 Q HA 0.013 4.355 4.340 0.003 0.000 0.208 756 Q C 1.087 177.098 176.000 0.018 0.000 0.958 756 Q CA 0.551 56.361 55.803 0.012 0.000 0.932 756 Q CB 0.581 29.328 28.738 0.014 0.000 1.007 756 Q HN 0.416 nan 8.270 nan 0.000 0.508 757 G N 1.056 109.868 108.800 0.021 0.000 2.176 757 G HA2 -0.312 3.650 3.960 0.003 0.000 0.253 757 G HA3 -0.312 3.650 3.960 0.003 0.000 0.253 757 G C 0.532 175.455 174.900 0.038 0.000 0.979 757 G CA 0.420 45.537 45.100 0.029 0.000 0.641 757 G HN 0.407 nan 8.290 nan 0.000 0.530 758 L N 0.275 121.519 121.223 0.034 0.000 2.072 758 L HA 0.225 4.567 4.340 0.003 0.000 0.205 758 L C 2.873 179.773 176.870 0.050 0.000 1.079 758 L CA 1.787 56.647 54.840 0.033 0.000 0.752 758 L CB -0.234 41.835 42.059 0.017 0.000 0.906 758 L HN 0.381 nan 8.230 nan 0.000 0.436 759 L N -0.536 120.731 121.223 0.072 0.000 2.042 759 L HA -0.239 4.102 4.340 0.003 0.000 0.210 759 L C 2.214 179.201 176.870 0.195 0.000 1.076 759 L CA 1.326 56.258 54.840 0.155 0.000 0.749 759 L CB -0.987 41.199 42.059 0.211 0.000 0.893 759 L HN 0.321 nan 8.230 nan 0.000 0.432 760 D N 0.602 121.074 120.400 0.121 0.000 2.144 760 D HA -0.156 4.485 4.640 0.003 0.000 0.199 760 D C 2.443 178.807 176.300 0.107 0.000 0.984 760 D CA 1.833 55.892 54.000 0.097 0.000 0.834 760 D CB -0.004 40.828 40.800 0.054 0.000 0.955 760 D HN 0.310 nan 8.370 nan 0.000 0.465 761 K N 0.844 121.298 120.400 0.091 0.000 2.057 761 K HA -0.112 4.209 4.320 0.003 0.000 0.207 761 K C 2.107 178.781 176.600 0.124 0.000 1.049 761 K CA 0.848 57.184 56.287 0.082 0.000 0.931 761 K CB -1.034 31.498 32.500 0.052 0.000 0.714 761 K HN 0.012 nan 8.250 nan 0.000 0.440 762 L N 0.755 122.077 121.223 0.164 0.000 2.046 762 L HA -0.030 4.312 4.340 0.003 0.000 0.208 762 L C 2.586 179.806 176.870 0.585 0.000 1.077 762 L CA 2.156 57.166 54.840 0.283 0.000 0.747 762 L CB -0.707 41.346 42.059 -0.010 0.000 0.896 762 L HN 0.508 nan 8.230 nan 0.000 0.432 763 K N -0.180 120.535 120.400 0.525 0.000 2.032 763 K HA -0.205 4.117 4.320 0.003 0.000 0.209 763 K C 1.964 178.797 176.600 0.388 0.000 1.048 763 K CA 1.771 58.292 56.287 0.391 0.000 0.927 763 K CB -0.229 32.281 32.500 0.017 0.000 0.712 763 K HN 0.207 nan 8.250 nan 0.000 0.441 764 N N 0.332 119.173 118.700 0.234 0.000 2.104 764 N HA -0.163 4.579 4.740 0.003 0.000 0.190 764 N C 1.435 177.039 175.510 0.157 0.000 1.024 764 N CA 1.440 54.597 53.050 0.178 0.000 0.853 764 N CB -0.074 38.472 38.487 0.098 0.000 1.008 764 N HN 0.237 nan 8.380 nan 0.000 0.424 765 K N -0.659 119.794 120.400 0.088 0.000 2.020 765 K HA -0.169 4.152 4.320 0.003 0.000 0.212 765 K C 1.322 177.774 176.600 -0.246 0.000 1.050 765 K CA 1.633 57.819 56.287 -0.168 0.000 0.929 765 K CB -0.213 32.091 32.500 -0.326 0.000 0.714 765 K HN 0.312 nan 8.250 nan 0.000 0.443 766 W N -1.065 120.433 121.300 0.329 0.000 2.863 766 W HA 0.074 4.739 4.660 0.009 0.000 0.258 766 W C 1.790 178.440 176.519 0.219 0.000 1.298 766 W CA -0.544 56.940 57.345 0.232 0.000 1.451 766 W CB 0.129 29.686 29.460 0.161 0.000 1.107 766 W HN 0.198 nan 8.180 nan 0.000 0.641 767 W N -2.144 119.335 121.300 0.298 0.000 3.531 767 W HA -0.018 4.642 4.660 -0.000 0.000 0.243 767 W C 2.806 179.423 176.519 0.164 0.000 1.079 767 W CA 0.939 58.458 57.345 0.290 0.000 2.370 767 W CB -1.419 28.174 29.460 0.220 0.000 1.270 767 W HN -0.180 nan 8.180 nan 0.000 0.576 768 Y N 1.580 122.099 120.300 0.365 0.000 2.114 768 Y HA -0.283 4.269 4.550 0.003 0.000 0.282 768 Y C 1.885 177.853 175.900 0.112 0.000 1.165 768 Y CA 2.602 60.816 58.100 0.189 0.000 1.148 768 Y CB -1.438 37.105 38.460 0.137 0.000 0.972 768 Y HN -0.006 nan 8.280 nan 0.000 0.504 769 D N 0.002 120.453 120.400 0.086 0.000 2.264 769 D HA 0.002 4.643 4.640 0.003 0.000 0.208 769 D C 2.039 178.348 176.300 0.014 0.000 0.966 769 D CA 1.627 55.638 54.000 0.018 0.000 0.864 769 D CB -0.326 40.446 40.800 -0.045 0.000 0.933 769 D HN 0.648 nan 8.370 nan 0.000 0.499 770 K N 1.123 121.562 120.400 0.064 0.000 2.487 770 K HA 0.258 4.579 4.320 0.003 0.000 0.192 770 K C 1.193 177.804 176.600 0.018 0.000 1.027 770 K CA 0.490 56.820 56.287 0.071 0.000 1.054 770 K CB -0.667 31.958 32.500 0.209 0.000 0.824 770 K HN 0.215 nan 8.250 nan 0.000 0.510 771 G N 0.683 109.496 108.800 0.023 0.000 2.313 771 G HA2 0.290 4.252 3.960 0.003 0.000 0.250 771 G HA3 0.290 4.252 3.960 0.003 0.000 0.250 771 G C 0.191 175.081 174.900 -0.016 0.000 1.281 771 G CA -0.177 44.920 45.100 -0.005 0.000 0.917 771 G HN 0.577 nan 8.290 nan 0.000 0.501 772 E N 0.768 120.946 120.200 -0.037 0.000 2.562 772 E HA 0.106 4.457 4.350 0.003 0.000 0.214 772 E C 0.439 177.027 176.600 -0.020 0.000 0.979 772 E CA -0.303 56.081 56.400 -0.027 0.000 1.002 772 E CB 0.651 30.329 29.700 -0.037 0.000 1.048 772 E HN 0.464 nan 8.360 nan 0.000 0.488 773 c N 0.000 118.589 118.600 -0.019 0.000 2.653 773 c HA 0.000 4.572 4.570 0.003 0.000 0.325 773 c CA 0.000 56.322 56.329 -0.011 0.000 1.963 773 c CB 0.000 42.501 42.510 -0.015 0.000 2.134 773 c HN 0.000 nan 8.230 nan 0.000 0.568