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 1u1i_1_B DATA FIRST_RESID 401 DATA SEQUENCE MKVWLVGAYG IVSTTAMVGA RAIERGIAPK IGLVSELPHF EGIEKYAPFS DATA SEQUENCE FEFGGHEIRL LSNAYEAAKE HWELNRHFDR EILEAVKSDL EGIVARKGTA DATA SEQUENCE LNCGSGIKEL GDIKTLEGEG LSLAEMVSRI EEDIKSFADD ETVVINVAST DATA SEQUENCE EPLPNYSEEY HGSLEGFERM IDEDRKEYAS ASMLYAYAAL KLGLPYANFT DATA SEQUENCE PSPGSAIPAL KELAEKKGVP HAGNDGKTGE TLVKTTLAPM FAYRNMEVVG DATA SEQUENCE WMSYNILGDY DGKVLSARDN KESKVLSKDK VLEKMLGYSP YSITEIQYFP DATA SEQUENCE SLVDNKTAFD FVHFKGFLGK LMKFYFIWDA IDAIVAAPLI LDIARFLLFA DATA SEQUENCE KKKGVKGVVK EMAFFFKSPM DTNVINTHEQ FVVLKEWYSN LK 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 401 M HA 0.000 nan 4.480 nan 0.000 0.227 401 M C 0.000 176.166 176.300 -0.223 0.000 1.140 401 M CA 0.000 55.150 55.300 -0.250 0.000 0.988 401 M CB 0.000 32.449 32.600 -0.252 0.000 1.302 402 K N 1.988 122.277 120.400 -0.185 0.000 2.174 402 K HA 0.765 5.014 4.320 -0.117 0.000 0.275 402 K C -1.245 175.389 176.600 0.057 0.000 1.015 402 K CA -0.781 55.392 56.287 -0.191 0.000 0.933 402 K CB 2.014 34.203 32.500 -0.519 0.000 1.025 402 K HN 0.550 nan 8.250 nan 0.000 0.463 403 V N 3.080 123.143 119.914 0.247 0.000 2.524 403 V HA 0.244 4.293 4.120 -0.117 0.000 0.297 403 V C -1.002 175.416 176.094 0.539 0.000 1.035 403 V CA -1.166 61.337 62.300 0.338 0.000 0.867 403 V CB 1.319 33.243 31.823 0.168 0.000 1.004 403 V HN 0.784 nan 8.190 nan 0.000 0.426 404 W N 6.889 128.324 121.300 0.225 0.000 2.391 404 W HA 0.743 5.333 4.660 -0.117 0.000 0.311 404 W C -1.921 174.533 176.519 -0.110 0.000 1.087 404 W CA -0.817 56.424 57.345 -0.173 0.000 1.209 404 W CB 1.603 30.867 29.460 -0.326 0.000 1.273 404 W HN 0.471 nan 8.180 nan 0.000 0.482 405 L N 6.974 127.825 121.223 -0.621 0.000 2.325 405 L HA 0.304 4.573 4.340 -0.117 0.000 0.281 405 L C 0.063 176.607 176.870 -0.544 0.000 1.004 405 L CA -0.991 53.609 54.840 -0.400 0.000 0.823 405 L CB 1.740 43.640 42.059 -0.264 0.000 1.236 405 L HN 0.008 nan 8.230 nan 0.000 0.415 406 V N 3.095 122.814 119.914 -0.325 0.000 2.470 406 V HA 0.367 4.416 4.120 -0.117 0.000 0.276 406 V C 0.984 176.952 176.094 -0.210 0.000 1.040 406 V CA 0.719 62.815 62.300 -0.340 0.000 1.008 406 V CB 0.850 32.420 31.823 -0.422 0.000 0.990 406 V HN 1.035 nan 8.190 nan 0.000 0.477 407 G N 4.681 113.363 108.800 -0.197 0.000 2.291 407 G HA2 -0.114 3.775 3.960 -0.117 0.000 0.271 407 G HA3 -0.114 3.775 3.960 -0.117 0.000 0.271 407 G C 0.689 175.488 174.900 -0.167 0.000 1.099 407 G CA 0.242 45.264 45.100 -0.129 0.000 0.919 407 G HN 1.368 nan 8.290 nan 0.000 0.496 408 A N -0.656 122.004 122.820 -0.266 0.000 2.209 408 A HA 0.362 4.611 4.320 -0.117 0.000 0.212 408 A C 1.348 178.957 177.584 0.042 0.000 1.158 408 A CA 1.275 53.173 52.037 -0.232 0.000 0.742 408 A CB -0.107 18.649 19.000 -0.407 0.000 0.790 408 A HN 0.699 nan 8.150 nan 0.000 0.472 409 Y N -0.121 120.103 120.300 -0.126 0.000 2.607 409 Y HA 0.335 4.815 4.550 -0.118 0.000 0.266 409 Y C 1.342 177.246 175.900 0.008 0.000 1.178 409 Y CA -1.004 57.057 58.100 -0.065 0.000 1.226 409 Y CB -0.606 37.816 38.460 -0.064 0.000 1.144 409 Y HN 0.203 nan 8.280 nan 0.000 0.528 410 G N -0.058 108.760 108.800 0.029 0.000 2.476 410 G HA2 0.284 4.173 3.960 -0.117 0.000 0.286 410 G HA3 0.284 4.173 3.960 -0.117 0.000 0.286 410 G C 1.030 175.623 174.900 -0.511 0.000 1.177 410 G CA -0.458 44.541 45.100 -0.167 0.000 0.870 410 G HN 0.338 nan 8.290 nan 0.000 0.528 411 I N 1.285 121.277 120.570 -0.964 0.000 2.454 411 I HA -0.133 3.966 4.170 -0.117 0.000 0.254 411 I C 2.212 178.178 176.117 -0.251 0.000 1.156 411 I CA 0.935 61.739 61.300 -0.827 0.000 1.433 411 I CB 0.224 37.931 38.000 -0.488 0.000 1.082 411 I HN 0.254 nan 8.210 nan 0.000 0.432 412 V N -0.745 119.043 119.914 -0.210 0.000 2.446 412 V HA -0.186 3.864 4.120 -0.117 0.000 0.244 412 V C 2.470 178.440 176.094 -0.207 0.000 1.039 412 V CA 1.740 63.944 62.300 -0.161 0.000 1.045 412 V CB 0.022 31.743 31.823 -0.170 0.000 0.681 412 V HN 0.526 nan 8.190 nan 0.000 0.459 413 S N 0.561 116.131 115.700 -0.217 0.000 2.351 413 S HA -0.257 4.142 4.470 -0.117 0.000 0.220 413 S C 2.354 176.798 174.600 -0.260 0.000 1.035 413 S CA 2.784 60.843 58.200 -0.234 0.000 1.031 413 S CB -0.591 62.492 63.200 -0.196 0.000 0.928 413 S HN 0.834 nan 8.310 nan 0.000 0.433 414 T N -0.570 113.868 114.554 -0.194 0.000 2.653 414 T HA -0.162 4.118 4.350 -0.117 0.000 0.268 414 T C 1.883 176.485 174.700 -0.162 0.000 1.035 414 T CA 2.242 64.255 62.100 -0.146 0.000 1.154 414 T CB -1.675 67.179 68.868 -0.023 0.000 0.862 414 T HN 0.461 nan 8.240 nan 0.000 0.441 415 T N 2.074 116.555 114.554 -0.122 0.000 2.788 415 T HA 0.161 4.440 4.350 -0.117 0.000 0.268 415 T C 2.457 177.012 174.700 -0.242 0.000 1.044 415 T CA 1.161 63.172 62.100 -0.149 0.000 1.139 415 T CB -0.734 68.123 68.868 -0.018 0.000 0.867 415 T HN 0.633 nan 8.240 nan 0.000 0.454 416 A N 0.951 123.620 122.820 -0.252 0.000 2.014 416 A HA 0.107 4.357 4.320 -0.117 0.000 0.218 416 A C 2.274 179.635 177.584 -0.372 0.000 1.163 416 A CA 0.964 52.836 52.037 -0.276 0.000 0.652 416 A CB -0.564 18.270 19.000 -0.276 0.000 0.808 416 A HN 0.433 nan 8.150 nan 0.000 0.449 417 M N -1.062 118.226 119.600 -0.519 0.000 2.156 417 M HA -0.082 4.328 4.480 -0.117 0.000 0.264 417 M C 2.070 178.165 176.300 -0.342 0.000 1.067 417 M CA 1.153 56.015 55.300 -0.731 0.000 1.131 417 M CB -0.306 31.830 32.600 -0.773 0.000 1.368 417 M HN 0.236 nan 8.290 nan 0.000 0.416 418 V N 0.144 119.879 119.914 -0.298 0.000 2.358 418 V HA -0.166 3.884 4.120 -0.117 0.000 0.246 418 V C 2.488 178.422 176.094 -0.267 0.000 1.047 418 V CA 2.183 64.313 62.300 -0.283 0.000 1.035 418 V CB -1.348 30.195 31.823 -0.465 0.000 0.658 418 V HN 0.625 nan 8.190 nan 0.000 0.452 419 G N -1.020 107.616 108.800 -0.274 0.000 2.511 419 G HA2 -0.013 3.876 3.960 -0.117 0.000 0.217 419 G HA3 -0.013 3.876 3.960 -0.117 0.000 0.217 419 G C 1.667 176.574 174.900 0.012 0.000 1.133 419 G CA 0.893 45.893 45.100 -0.167 0.000 0.792 419 G HN 0.572 nan 8.290 nan 0.000 0.539 420 A N 1.129 123.980 122.820 0.051 0.000 1.832 420 A HA 0.055 4.305 4.320 -0.117 0.000 0.214 420 A C 2.501 180.270 177.584 0.308 0.000 1.200 420 A CA 1.435 53.640 52.037 0.280 0.000 0.610 420 A CB -0.431 18.706 19.000 0.229 0.000 0.842 420 A HN 0.155 nan 8.150 nan 0.000 0.444 421 R N -0.269 120.351 120.500 0.200 0.000 2.115 421 R HA -0.206 4.064 4.340 -0.117 0.000 0.239 421 R C 2.470 178.827 176.300 0.096 0.000 1.133 421 R CA 1.790 57.981 56.100 0.153 0.000 0.935 421 R CB -1.597 28.755 30.300 0.088 0.000 0.853 421 R HN 0.551 nan 8.270 nan 0.000 0.433 422 A N 0.956 123.796 122.820 0.032 0.000 1.915 422 A HA -0.215 4.035 4.320 -0.117 0.000 0.220 422 A C 2.430 180.018 177.584 0.008 0.000 1.198 422 A CA 2.010 54.045 52.037 -0.003 0.000 0.647 422 A CB -0.701 18.264 19.000 -0.060 0.000 0.825 422 A HN 0.325 nan 8.150 nan 0.000 0.456 423 I N -0.721 119.862 120.570 0.022 0.000 2.353 423 I HA -0.185 3.915 4.170 -0.117 0.000 0.248 423 I C 2.280 178.375 176.117 -0.036 0.000 1.119 423 I CA 1.308 62.580 61.300 -0.047 0.000 1.417 423 I CB -0.441 37.477 38.000 -0.136 0.000 1.078 423 I HN 0.464 nan 8.210 nan 0.000 0.421 424 E N 0.713 120.967 120.200 0.089 0.000 2.338 424 E HA -0.148 4.132 4.350 -0.117 0.000 0.197 424 E C 1.774 178.407 176.600 0.055 0.000 1.007 424 E CA 0.525 56.993 56.400 0.113 0.000 0.849 424 E CB -0.040 29.794 29.700 0.222 0.000 0.774 424 E HN 0.485 nan 8.360 nan 0.000 0.506 425 R N -0.081 120.443 120.500 0.040 0.000 2.310 425 R HA 0.058 4.328 4.340 -0.117 0.000 0.202 425 R C 1.225 177.527 176.300 0.003 0.000 0.933 425 R CA 0.572 56.686 56.100 0.022 0.000 1.054 425 R CB 0.337 30.650 30.300 0.021 0.000 0.985 425 R HN 0.235 nan 8.270 nan 0.000 0.489 426 G N 1.409 110.202 108.800 -0.012 0.000 2.166 426 G HA2 -0.279 3.611 3.960 -0.117 0.000 0.260 426 G HA3 -0.279 3.611 3.960 -0.117 0.000 0.260 426 G C 0.615 175.503 174.900 -0.020 0.000 0.986 426 G CA 0.276 45.361 45.100 -0.024 0.000 0.683 426 G HN 0.441 nan 8.290 nan 0.000 0.527 427 I N 0.304 120.865 120.570 -0.015 0.000 4.018 427 I HA 0.506 4.605 4.170 -0.117 0.000 0.337 427 I C 1.144 177.253 176.117 -0.014 0.000 1.327 427 I CA 0.699 61.993 61.300 -0.010 0.000 1.100 427 I CB 0.229 38.228 38.000 -0.002 0.000 1.025 427 I HN 0.395 nan 8.210 nan 0.000 0.396 428 A N 1.163 123.966 122.820 -0.029 0.000 2.374 428 A HA 0.685 4.935 4.320 -0.117 0.000 0.305 428 A C -2.555 174.997 177.584 -0.053 0.000 1.053 428 A CA -1.294 50.722 52.037 -0.035 0.000 0.726 428 A CB 0.727 19.701 19.000 -0.043 0.000 1.229 428 A HN -0.111 nan 8.150 nan 0.000 0.431 429 P HA 0.078 nan 4.420 nan 0.000 0.276 429 P C 0.228 177.487 177.300 -0.068 0.000 1.264 429 P CA 0.079 63.154 63.100 -0.042 0.000 0.815 429 P CB 0.493 32.183 31.700 -0.016 0.000 1.121 430 K N -0.197 120.167 120.400 -0.059 0.000 2.387 430 K HA 0.216 4.466 4.320 -0.117 0.000 0.203 430 K C 0.471 177.076 176.600 0.007 0.000 1.030 430 K CA -0.093 56.154 56.287 -0.068 0.000 1.099 430 K CB -0.265 32.179 32.500 -0.093 0.000 0.863 430 K HN 0.403 nan 8.250 nan 0.000 0.529 431 I N 0.259 120.839 120.570 0.018 0.000 3.003 431 I HA -0.076 4.023 4.170 -0.117 0.000 0.294 431 I C 1.384 177.543 176.117 0.069 0.000 1.237 431 I CA 1.003 62.330 61.300 0.044 0.000 1.417 431 I CB -0.185 37.837 38.000 0.036 0.000 1.340 431 I HN 0.362 nan 8.210 nan 0.000 0.594 432 G N 4.109 112.964 108.800 0.091 0.000 2.179 432 G HA2 -0.250 3.639 3.960 -0.117 0.000 0.260 432 G HA3 -0.250 3.639 3.960 -0.117 0.000 0.260 432 G C -0.071 174.925 174.900 0.160 0.000 0.977 432 G CA -0.223 44.947 45.100 0.116 0.000 0.641 432 G HN 0.517 nan 8.290 nan 0.000 0.533 433 L N 1.056 122.383 121.223 0.174 0.000 2.265 433 L HA 0.443 4.712 4.340 -0.117 0.000 0.289 433 L C 1.920 178.956 176.870 0.276 0.000 1.033 433 L CA -0.976 54.005 54.840 0.235 0.000 0.814 433 L CB 1.683 43.895 42.059 0.255 0.000 1.203 433 L HN -0.049 nan 8.230 nan 0.000 0.423 434 V N 1.336 121.471 119.914 0.368 0.000 2.270 434 V HA -0.248 3.802 4.120 -0.117 0.000 0.245 434 V C 2.233 178.591 176.094 0.439 0.000 1.043 434 V CA 2.009 64.582 62.300 0.454 0.000 1.014 434 V CB -0.205 32.004 31.823 0.643 0.000 0.645 434 V HN 0.950 nan 8.190 nan 0.000 0.447 435 S N -0.727 115.187 115.700 0.357 0.000 2.488 435 S HA -0.184 4.215 4.470 -0.117 0.000 0.246 435 S C 1.494 176.175 174.600 0.136 0.000 0.992 435 S CA 1.064 59.288 58.200 0.040 0.000 0.963 435 S CB -0.361 62.706 63.200 -0.222 0.000 0.754 435 S HN 0.601 nan 8.310 nan 0.000 0.519 436 E N 0.595 120.927 120.200 0.220 0.000 2.437 436 E HA 0.219 4.499 4.350 -0.117 0.000 0.195 436 E C -0.458 176.261 176.600 0.198 0.000 1.029 436 E CA -0.083 56.425 56.400 0.180 0.000 0.948 436 E CB 0.215 29.999 29.700 0.140 0.000 1.082 436 E HN 0.491 nan 8.360 nan 0.000 0.456 437 L N 0.752 122.156 121.223 0.302 0.000 2.357 437 L HA 0.195 4.465 4.340 -0.117 0.000 0.273 437 L C -1.335 175.661 176.870 0.210 0.000 1.080 437 L CA -1.887 53.118 54.840 0.275 0.000 0.803 437 L CB 0.863 43.146 42.059 0.372 0.000 1.174 437 L HN -0.175 nan 8.230 nan 0.000 0.443 438 P HA -0.234 nan 4.420 nan 0.000 0.216 438 P C 1.381 178.695 177.300 0.023 0.000 1.154 438 P CA 1.393 64.536 63.100 0.072 0.000 0.865 438 P CB 0.084 31.819 31.700 0.058 0.000 0.789 439 H N -1.488 117.497 119.070 -0.142 0.000 2.357 439 H HA -0.157 4.329 4.556 -0.117 0.000 0.296 439 H C 1.033 176.133 175.328 -0.380 0.000 1.108 439 H CA 1.607 57.449 56.048 -0.343 0.000 1.273 439 H CB -0.653 28.706 29.762 -0.672 0.000 1.367 439 H HN 0.059 nan 8.280 nan 0.000 0.498 440 F N 1.003 120.948 119.950 -0.008 0.000 2.731 440 F HA 0.176 4.633 4.527 -0.118 0.000 0.304 440 F C 0.784 176.479 175.800 -0.176 0.000 1.133 440 F CA -0.077 57.691 58.000 -0.387 0.000 1.380 440 F CB -0.469 38.316 39.000 -0.358 0.000 1.079 440 F HN 0.127 nan 8.300 nan 0.000 0.550 441 E N 0.019 120.266 120.200 0.078 0.000 2.502 441 E HA 0.242 4.522 4.350 -0.117 0.000 0.261 441 E C 1.333 178.033 176.600 0.166 0.000 0.974 441 E CA 1.238 57.696 56.400 0.095 0.000 0.936 441 E CB 0.131 29.863 29.700 0.053 0.000 0.926 441 E HN 0.496 nan 8.360 nan 0.000 0.459 442 G N 3.417 112.308 108.800 0.151 0.000 2.232 442 G HA2 -0.322 3.568 3.960 -0.117 0.000 0.226 442 G HA3 -0.322 3.568 3.960 -0.117 0.000 0.226 442 G C 0.841 175.921 174.900 0.301 0.000 0.996 442 G CA 0.201 45.418 45.100 0.195 0.000 0.626 442 G HN 0.626 nan 8.290 nan 0.000 0.509 443 I N 2.132 122.866 120.570 0.273 0.000 2.315 443 I HA -0.163 3.937 4.170 -0.117 0.000 0.251 443 I C 2.732 178.987 176.117 0.230 0.000 1.125 443 I CA 2.604 64.038 61.300 0.223 0.000 1.392 443 I CB -0.090 37.843 38.000 -0.111 0.000 1.065 443 I HN 0.539 nan 8.210 nan 0.000 0.424 444 E N 0.606 120.877 120.200 0.119 0.000 2.273 444 E HA -0.325 3.955 4.350 -0.117 0.000 0.198 444 E C 1.846 178.447 176.600 0.000 0.000 1.002 444 E CA 1.222 57.655 56.400 0.054 0.000 0.828 444 E CB -0.684 29.037 29.700 0.036 0.000 0.747 444 E HN 0.513 nan 8.360 nan 0.000 0.491 445 K N 0.025 120.394 120.400 -0.051 0.000 2.288 445 K HA -0.104 4.145 4.320 -0.117 0.000 0.201 445 K C 0.684 176.998 176.600 -0.478 0.000 1.048 445 K CA 0.937 57.004 56.287 -0.366 0.000 0.956 445 K CB 0.070 32.150 32.500 -0.700 0.000 0.746 445 K HN 0.317 nan 8.250 nan 0.000 0.461 446 Y N -1.783 118.557 120.300 0.067 0.000 2.572 446 Y HA 0.362 4.841 4.550 -0.117 0.000 0.274 446 Y C 0.500 176.416 175.900 0.028 0.000 1.135 446 Y CA -0.164 57.981 58.100 0.074 0.000 1.230 446 Y CB 0.635 39.205 38.460 0.184 0.000 1.293 446 Y HN -0.024 nan 8.280 nan 0.000 0.501 447 A N 2.095 125.025 122.820 0.182 0.000 2.984 447 A HA 0.489 4.739 4.320 -0.117 0.000 0.320 447 A C -2.856 174.697 177.584 -0.052 0.000 1.142 447 A CA -1.331 50.721 52.037 0.025 0.000 0.772 447 A CB 0.094 19.109 19.000 0.025 0.000 1.195 447 A HN -0.090 nan 8.150 nan 0.000 0.459 448 P HA 0.176 nan 4.420 nan 0.000 0.275 448 P C -0.410 176.792 177.300 -0.162 0.000 1.270 448 P CA -0.322 62.739 63.100 -0.065 0.000 0.791 448 P CB 0.588 32.250 31.700 -0.063 0.000 1.089 449 F N 0.587 120.423 119.950 -0.190 0.000 2.462 449 F HA 0.324 4.780 4.527 -0.118 0.000 0.354 449 F C 0.355 175.983 175.800 -0.286 0.000 1.192 449 F CA 0.636 58.495 58.000 -0.234 0.000 1.173 449 F CB -0.028 38.975 39.000 0.006 0.000 1.402 449 F HN 0.103 nan 8.300 nan 0.000 0.595 450 S N 5.432 120.786 115.700 -0.576 0.000 2.626 450 S HA 0.560 4.960 4.470 -0.117 0.000 0.275 450 S C -1.144 173.047 174.600 -0.682 0.000 1.175 450 S CA -0.424 57.560 58.200 -0.360 0.000 0.982 450 S CB 0.261 63.360 63.200 -0.169 0.000 1.093 450 S HN 0.342 nan 8.310 nan 0.000 0.472 451 F N 2.043 121.871 119.950 -0.202 0.000 2.522 451 F HA 0.631 5.088 4.527 -0.117 0.000 0.324 451 F C 0.204 175.732 175.800 -0.453 0.000 1.077 451 F CA -0.856 56.868 58.000 -0.460 0.000 0.944 451 F CB 1.659 40.181 39.000 -0.796 0.000 1.175 451 F HN 0.352 nan 8.300 nan 0.000 0.468 452 E N 1.952 121.959 120.200 -0.321 0.000 2.158 452 E HA 0.484 4.763 4.350 -0.117 0.000 0.271 452 E C -1.503 175.016 176.600 -0.135 0.000 0.911 452 E CA -0.410 55.887 56.400 -0.173 0.000 0.767 452 E CB 1.324 30.942 29.700 -0.136 0.000 1.120 452 E HN 0.258 nan 8.360 nan 0.000 0.405 453 F N 1.484 121.607 119.950 0.289 0.000 2.458 453 F HA 0.794 5.250 4.527 -0.117 0.000 0.336 453 F C 0.855 176.818 175.800 0.273 0.000 1.114 453 F CA -0.459 57.701 58.000 0.266 0.000 0.987 453 F CB 2.208 41.267 39.000 0.099 0.000 1.130 453 F HN 0.493 nan 8.300 nan 0.000 0.458 454 G N 0.191 109.120 108.800 0.215 0.000 2.687 454 G HA2 0.725 4.615 3.960 -0.117 0.000 0.291 454 G HA3 0.725 4.615 3.960 -0.117 0.000 0.291 454 G C -1.068 173.155 174.900 -1.129 0.000 1.420 454 G CA -0.447 44.403 45.100 -0.417 0.000 0.796 454 G HN 1.022 nan 8.290 nan 0.000 0.485 455 G N -1.756 105.721 108.800 -2.205 0.000 2.316 455 G HA2 0.487 4.376 3.960 -0.117 0.000 0.296 455 G HA3 0.487 4.376 3.960 -0.117 0.000 0.296 455 G C -1.973 171.813 174.900 -1.858 0.000 1.399 455 G CA -0.917 42.649 45.100 -2.558 0.000 0.833 455 G HN 0.793 nan 8.290 nan 0.000 0.565 456 H N -0.111 118.338 119.070 -1.035 0.000 2.458 456 H HA 0.644 5.130 4.556 -0.118 0.000 0.330 456 H C -0.705 174.379 175.328 -0.408 0.000 1.111 456 H CA -0.297 55.500 56.048 -0.419 0.000 1.245 456 H CB 2.147 31.827 29.762 -0.138 0.000 1.456 456 H HN 0.463 nan 8.280 nan 0.000 0.488 457 E N 2.460 122.541 120.200 -0.199 0.000 2.292 457 E HA 0.209 4.489 4.350 -0.117 0.000 0.272 457 E C -0.255 176.279 176.600 -0.109 0.000 0.881 457 E CA -0.545 55.686 56.400 -0.281 0.000 0.754 457 E CB 1.134 30.392 29.700 -0.736 0.000 1.201 457 E HN 0.630 nan 8.360 nan 0.000 0.425 458 I N 0.888 121.434 120.570 -0.039 0.000 3.783 458 I HA 0.372 4.472 4.170 -0.117 0.000 0.310 458 I C 1.395 177.530 176.117 0.030 0.000 1.274 458 I CA -0.182 61.128 61.300 0.016 0.000 1.294 458 I CB 0.283 38.311 38.000 0.047 0.000 1.051 458 I HN 0.141 nan 8.210 nan 0.000 0.435 459 R N 2.339 122.857 120.500 0.031 0.000 3.585 459 R HA 0.409 4.678 4.340 -0.117 0.000 0.324 459 R C -0.182 176.211 176.300 0.156 0.000 1.372 459 R CA -0.564 55.593 56.100 0.095 0.000 1.291 459 R CB 0.132 30.509 30.300 0.127 0.000 1.470 459 R HN 0.312 nan 8.270 nan 0.000 0.633 460 L N 2.017 123.294 121.223 0.090 0.000 2.593 460 L HA -0.143 4.127 4.340 -0.117 0.000 0.287 460 L C -0.020 177.015 176.870 0.274 0.000 1.243 460 L CA 0.541 55.471 54.840 0.150 0.000 0.890 460 L CB 0.285 42.389 42.059 0.075 0.000 1.134 460 L HN 0.304 nan 8.230 nan 0.000 0.502 461 L N 1.651 123.160 121.223 0.477 0.000 2.794 461 L HA 0.370 4.639 4.340 -0.117 0.000 0.247 461 L C 1.188 178.152 176.870 0.157 0.000 1.765 461 L CA 0.098 55.057 54.840 0.198 0.000 1.880 461 L CB 1.033 43.089 42.059 -0.006 0.000 2.151 461 L HN 0.546 nan 8.230 nan 0.000 0.571 462 S N -0.733 115.000 115.700 0.055 0.000 2.404 462 S HA 0.150 4.549 4.470 -0.117 0.000 0.223 462 S C -0.066 174.583 174.600 0.083 0.000 1.040 462 S CA 0.723 58.963 58.200 0.067 0.000 0.957 462 S CB -0.352 62.874 63.200 0.045 0.000 0.826 462 S HN 0.739 nan 8.310 nan 0.000 0.491 463 N N -0.912 117.797 118.700 0.014 0.000 3.277 463 N HA 0.605 5.275 4.740 -0.117 0.000 0.278 463 N C 0.092 175.512 175.510 -0.150 0.000 1.544 463 N CA -0.231 52.844 53.050 0.042 0.000 0.869 463 N CB 0.256 38.793 38.487 0.085 0.000 1.584 463 N HN -0.062 nan 8.380 nan 0.000 0.564 464 A N -1.047 121.764 122.820 -0.015 0.000 2.014 464 A HA -0.073 4.177 4.320 -0.117 0.000 0.218 464 A C 1.632 179.151 177.584 -0.107 0.000 1.163 464 A CA 1.132 53.114 52.037 -0.091 0.000 0.652 464 A CB -1.152 17.859 19.000 0.020 0.000 0.808 464 A HN 0.681 nan 8.150 nan 0.000 0.449 465 Y N 0.949 121.173 120.300 -0.126 0.000 2.181 465 Y HA -0.143 4.337 4.550 -0.117 0.000 0.288 465 Y C 2.023 177.862 175.900 -0.102 0.000 1.146 465 Y CA 2.050 60.095 58.100 -0.091 0.000 1.164 465 Y CB -0.002 38.418 38.460 -0.067 0.000 0.982 465 Y HN 0.325 nan 8.280 nan 0.000 0.515 466 E N 0.151 120.131 120.200 -0.367 0.000 2.285 466 E HA -0.022 4.258 4.350 -0.117 0.000 0.194 466 E C 2.288 178.672 176.600 -0.360 0.000 0.997 466 E CA 0.793 56.929 56.400 -0.441 0.000 0.845 466 E CB -0.272 29.299 29.700 -0.216 0.000 0.782 466 E HN 0.593 nan 8.360 nan 0.000 0.491 467 A N 1.586 124.173 122.820 -0.388 0.000 1.897 467 A HA 0.038 4.287 4.320 -0.117 0.000 0.215 467 A C 2.419 179.954 177.584 -0.082 0.000 1.181 467 A CA 1.535 53.369 52.037 -0.338 0.000 0.620 467 A CB -0.419 18.250 19.000 -0.551 0.000 0.821 467 A HN 0.244 nan 8.150 nan 0.000 0.443 468 A N -0.234 122.556 122.820 -0.051 0.000 1.877 468 A HA -0.168 4.082 4.320 -0.117 0.000 0.216 468 A C 2.161 179.804 177.584 0.098 0.000 1.186 468 A CA 1.884 53.989 52.037 0.113 0.000 0.620 468 A CB -0.487 18.555 19.000 0.071 0.000 0.822 468 A HN 0.459 nan 8.150 nan 0.000 0.443 469 K N -0.359 119.941 120.400 -0.167 0.000 2.032 469 K HA -0.239 4.011 4.320 -0.117 0.000 0.209 469 K C 2.177 178.768 176.600 -0.015 0.000 1.048 469 K CA 1.814 57.990 56.287 -0.186 0.000 0.927 469 K CB -0.197 31.996 32.500 -0.510 0.000 0.712 469 K HN 0.740 nan 8.250 nan 0.000 0.441 470 E N 0.109 120.245 120.200 -0.107 0.000 2.033 470 E HA -0.271 4.009 4.350 -0.117 0.000 0.199 470 E C 1.891 178.472 176.600 -0.032 0.000 1.011 470 E CA 1.486 57.824 56.400 -0.105 0.000 0.815 470 E CB -0.191 29.367 29.700 -0.237 0.000 0.755 470 E HN 0.431 nan 8.360 nan 0.000 0.451 471 H N -0.922 118.206 119.070 0.096 0.000 2.319 471 H HA -0.195 4.291 4.556 -0.118 0.000 0.297 471 H C 1.806 177.236 175.328 0.170 0.000 1.097 471 H CA 1.719 57.846 56.048 0.133 0.000 1.285 471 H CB -0.839 29.027 29.762 0.174 0.000 1.368 471 H HN 0.486 nan 8.280 nan 0.000 0.495 472 W N 2.416 123.817 121.300 0.169 0.000 2.342 472 W HA -0.167 4.425 4.660 -0.114 0.000 0.297 472 W C 2.304 178.794 176.519 -0.048 0.000 1.213 472 W CA 1.202 58.554 57.345 0.010 0.000 1.251 472 W CB 0.136 29.480 29.460 -0.194 0.000 1.136 472 W HN 0.061 nan 8.180 nan 0.000 0.526 473 E N 0.330 120.710 120.200 0.300 0.000 2.114 473 E HA -0.244 4.036 4.350 -0.117 0.000 0.199 473 E C 2.000 178.570 176.600 -0.050 0.000 1.008 473 E CA 2.148 58.660 56.400 0.187 0.000 0.810 473 E CB -0.774 28.997 29.700 0.119 0.000 0.739 473 E HN 0.448 nan 8.360 nan 0.000 0.456 474 L N 0.155 121.334 121.223 -0.074 0.000 2.200 474 L HA 0.034 4.304 4.340 -0.117 0.000 0.200 474 L C 2.067 178.814 176.870 -0.206 0.000 1.072 474 L CA 0.562 55.334 54.840 -0.112 0.000 0.787 474 L CB -0.282 41.747 42.059 -0.050 0.000 0.957 474 L HN -0.053 nan 8.230 nan 0.000 0.459 475 N N 0.513 119.057 118.700 -0.260 0.000 2.336 475 N HA -0.001 4.668 4.740 -0.117 0.000 0.177 475 N C 0.131 175.384 175.510 -0.428 0.000 1.018 475 N CA 0.218 53.056 53.050 -0.353 0.000 0.878 475 N CB 0.181 38.315 38.487 -0.588 0.000 0.997 475 N HN 0.125 nan 8.380 nan 0.000 0.433 476 R N 1.135 121.221 120.500 -0.689 0.000 3.333 476 R HA -0.126 4.144 4.340 -0.117 0.000 0.256 476 R C -0.323 175.657 176.300 -0.533 0.000 1.010 476 R CA 0.374 55.794 56.100 -1.133 0.000 0.680 476 R CB -1.914 27.843 30.300 -0.906 0.000 1.102 476 R HN 0.568 nan 8.270 nan 0.000 0.440 477 H N -0.623 118.093 119.070 -0.590 0.000 2.555 477 H HA 0.232 4.718 4.556 -0.117 0.000 0.283 477 H C 0.265 175.638 175.328 0.075 0.000 1.037 477 H CA 0.089 56.029 56.048 -0.180 0.000 1.169 477 H CB -0.524 29.235 29.762 -0.006 0.000 1.375 477 H HN 0.386 nan 8.280 nan 0.000 0.582 478 F N -2.943 117.051 119.950 0.074 0.000 2.765 478 F HA 0.297 4.753 4.527 -0.118 0.000 0.313 478 F C -1.131 174.875 175.800 0.342 0.000 1.136 478 F CA -1.565 56.518 58.000 0.138 0.000 0.952 478 F CB 0.605 39.635 39.000 0.049 0.000 1.268 478 F HN -0.289 nan 8.300 nan 0.000 0.441 479 D N 2.372 123.038 120.400 0.443 0.000 2.877 479 D HA -0.071 4.498 4.640 -0.117 0.000 0.220 479 D C 1.281 177.811 176.300 0.383 0.000 1.089 479 D CA 0.640 54.849 54.000 0.347 0.000 0.811 479 D CB 0.803 41.738 40.800 0.225 0.000 1.162 479 D HN 0.736 nan 8.370 nan 0.000 0.513 480 R N 2.670 123.362 120.500 0.321 0.000 2.103 480 R HA -0.227 4.043 4.340 -0.117 0.000 0.242 480 R C 1.372 177.614 176.300 -0.096 0.000 1.142 480 R CA 1.633 57.746 56.100 0.021 0.000 0.960 480 R CB 0.111 30.461 30.300 0.083 0.000 0.858 480 R HN 0.479 nan 8.270 nan 0.000 0.439 481 E N 0.154 120.367 120.200 0.023 0.000 2.153 481 E HA -0.147 4.133 4.350 -0.117 0.000 0.194 481 E C 1.917 178.534 176.600 0.027 0.000 0.988 481 E CA 1.092 57.500 56.400 0.014 0.000 0.811 481 E CB -0.031 29.690 29.700 0.035 0.000 0.746 481 E HN 0.355 nan 8.360 nan 0.000 0.466 482 I N 0.500 121.119 120.570 0.082 0.000 2.226 482 I HA -0.226 3.873 4.170 -0.117 0.000 0.245 482 I C 2.391 178.536 176.117 0.047 0.000 1.100 482 I CA 0.988 62.327 61.300 0.066 0.000 1.374 482 I CB -0.688 37.362 38.000 0.083 0.000 1.057 482 I HN 0.197 nan 8.210 nan 0.000 0.413 483 L N 0.853 122.125 121.223 0.081 0.000 2.131 483 L HA -0.160 4.110 4.340 -0.117 0.000 0.210 483 L C 2.607 179.509 176.870 0.053 0.000 1.092 483 L CA 1.616 56.500 54.840 0.073 0.000 0.759 483 L CB -0.383 41.654 42.059 -0.037 0.000 0.903 483 L HN 0.147 nan 8.230 nan 0.000 0.435 484 E N -0.168 120.026 120.200 -0.009 0.000 2.017 484 E HA -0.254 4.026 4.350 -0.117 0.000 0.193 484 E C 2.178 178.755 176.600 -0.038 0.000 0.997 484 E CA 1.315 57.699 56.400 -0.026 0.000 0.804 484 E CB -0.380 29.296 29.700 -0.040 0.000 0.757 484 E HN 0.621 nan 8.360 nan 0.000 0.448 485 A N 1.001 123.809 122.820 -0.021 0.000 1.884 485 A HA -0.216 4.033 4.320 -0.117 0.000 0.219 485 A C 2.532 180.102 177.584 -0.023 0.000 1.197 485 A CA 2.197 54.223 52.037 -0.019 0.000 0.637 485 A CB -0.889 18.107 19.000 -0.006 0.000 0.827 485 A HN 0.176 nan 8.150 nan 0.000 0.450 486 V N 0.415 120.322 119.914 -0.012 0.000 2.871 486 V HA -0.191 3.859 4.120 -0.117 0.000 0.256 486 V C 2.352 178.433 176.094 -0.021 0.000 1.082 486 V CA 1.906 64.203 62.300 -0.005 0.000 1.105 486 V CB -0.719 31.101 31.823 -0.005 0.000 0.713 486 V HN 0.753 nan 8.190 nan 0.000 0.473 487 K N 1.627 121.995 120.400 -0.054 0.000 2.030 487 K HA -0.334 3.916 4.320 -0.117 0.000 0.222 487 K C 2.204 178.595 176.600 -0.349 0.000 1.056 487 K CA 2.714 58.842 56.287 -0.265 0.000 0.957 487 K CB -0.488 31.758 32.500 -0.424 0.000 0.727 487 K HN 0.577 nan 8.250 nan 0.000 0.452 488 S N 1.040 116.596 115.700 -0.240 0.000 2.420 488 S HA -0.173 4.226 4.470 -0.117 0.000 0.237 488 S C 1.350 175.899 174.600 -0.085 0.000 1.023 488 S CA 1.595 59.694 58.200 -0.168 0.000 0.991 488 S CB -0.390 62.746 63.200 -0.106 0.000 0.792 488 S HN 0.427 nan 8.310 nan 0.000 0.488 489 D N 2.065 122.440 120.400 -0.042 0.000 2.110 489 D HA 0.080 4.650 4.640 -0.117 0.000 0.202 489 D C 2.051 178.376 176.300 0.042 0.000 0.975 489 D CA 0.870 54.882 54.000 0.020 0.000 0.839 489 D CB -0.423 40.409 40.800 0.053 0.000 0.996 489 D HN 0.365 nan 8.370 nan 0.000 0.464 490 L N 1.021 122.269 121.223 0.042 0.000 2.083 490 L HA -0.140 4.130 4.340 -0.117 0.000 0.209 490 L C 2.434 179.357 176.870 0.088 0.000 1.083 490 L CA 1.032 55.915 54.840 0.071 0.000 0.752 490 L CB -0.541 41.577 42.059 0.098 0.000 0.899 490 L HN -0.044 nan 8.230 nan 0.000 0.433 491 E N 0.618 120.845 120.200 0.045 0.000 2.187 491 E HA -0.215 4.064 4.350 -0.117 0.000 0.199 491 E C 1.925 178.549 176.600 0.041 0.000 1.004 491 E CA 1.275 57.688 56.400 0.023 0.000 0.813 491 E CB -0.180 29.438 29.700 -0.136 0.000 0.736 491 E HN 0.481 nan 8.360 nan 0.000 0.468 492 G N -0.197 108.628 108.800 0.042 0.000 3.314 492 G HA2 0.180 4.070 3.960 -0.117 0.000 0.238 492 G HA3 0.180 4.070 3.960 -0.117 0.000 0.238 492 G C 0.123 175.081 174.900 0.097 0.000 1.184 492 G CA -0.330 44.808 45.100 0.063 0.000 0.806 492 G HN 0.088 nan 8.290 nan 0.000 0.536 493 I N 0.868 121.500 120.570 0.104 0.000 2.355 493 I HA 0.316 4.416 4.170 -0.117 0.000 0.288 493 I C -0.847 175.351 176.117 0.135 0.000 0.999 493 I CA -0.815 60.559 61.300 0.123 0.000 1.163 493 I CB 2.252 40.323 38.000 0.119 0.000 1.316 493 I HN -0.318 nan 8.210 nan 0.000 0.454 494 V N 6.190 126.176 119.914 0.120 0.000 2.305 494 V HA 0.435 4.484 4.120 -0.117 0.000 0.275 494 V C 0.789 176.904 176.094 0.035 0.000 1.020 494 V CA -0.496 61.886 62.300 0.137 0.000 0.811 494 V CB 1.272 33.166 31.823 0.119 0.000 1.031 494 V HN 0.911 nan 8.190 nan 0.000 0.439 495 A N 6.996 129.778 122.820 -0.064 0.000 2.433 495 A HA 0.541 4.791 4.320 -0.117 0.000 0.250 495 A C 0.553 178.036 177.584 -0.168 0.000 1.113 495 A CA 0.224 52.054 52.037 -0.346 0.000 0.794 495 A CB 0.365 18.921 19.000 -0.740 0.000 1.067 495 A HN 0.725 nan 8.150 nan 0.000 0.510 496 R N -0.348 120.089 120.500 -0.105 0.000 2.939 496 R HA 0.352 4.621 4.340 -0.117 0.000 0.254 496 R C -0.784 175.598 176.300 0.136 0.000 1.123 496 R CA -1.055 55.112 56.100 0.111 0.000 1.020 496 R CB 0.722 31.203 30.300 0.302 0.000 1.206 496 R HN 0.785 nan 8.270 nan 0.000 0.491 497 K N 1.130 121.613 120.400 0.139 0.000 2.363 497 K HA 0.166 4.416 4.320 -0.117 0.000 0.289 497 K C 0.547 177.193 176.600 0.077 0.000 1.063 497 K CA -0.071 56.265 56.287 0.083 0.000 0.967 497 K CB 0.376 32.913 32.500 0.062 0.000 0.987 497 K HN 0.693 nan 8.250 nan 0.000 0.473 498 G N 1.949 110.787 108.800 0.063 0.000 2.961 498 G HA2 0.097 3.986 3.960 -0.117 0.000 0.150 498 G HA3 0.097 3.986 3.960 -0.117 0.000 0.150 498 G C -0.631 174.313 174.900 0.073 0.000 1.864 498 G CA 0.200 45.334 45.100 0.056 0.000 0.992 498 G HN 0.691 nan 8.290 nan 0.000 0.458 499 T N -2.228 112.419 114.554 0.155 0.000 3.230 499 T HA 0.454 4.734 4.350 -0.117 0.000 0.390 499 T C -0.923 173.790 174.700 0.023 0.000 1.761 499 T CA 0.314 62.428 62.100 0.023 0.000 1.129 499 T CB 0.740 69.555 68.868 -0.088 0.000 1.583 499 T HN 1.161 nan 8.240 nan 0.000 0.480 500 A N 4.194 127.021 122.820 0.012 0.000 2.749 500 A HA 0.461 4.710 4.320 -0.117 0.000 0.299 500 A C 0.535 178.113 177.584 -0.009 0.000 1.105 500 A CA -0.368 51.683 52.037 0.022 0.000 0.987 500 A CB -0.031 18.998 19.000 0.049 0.000 1.180 500 A HN 0.774 nan 8.150 nan 0.000 0.528 501 L N 1.944 123.139 121.223 -0.046 0.000 2.865 501 L HA -0.067 4.203 4.340 -0.117 0.000 0.283 501 L C -0.605 176.245 176.870 -0.033 0.000 1.101 501 L CA 0.853 55.663 54.840 -0.050 0.000 1.061 501 L CB -0.930 41.080 42.059 -0.081 0.000 1.437 501 L HN 0.668 nan 8.230 nan 0.000 0.460 502 N N 2.241 120.928 118.700 -0.021 0.000 2.483 502 N HA -0.182 4.488 4.740 -0.117 0.000 0.280 502 N C -0.013 175.502 175.510 0.008 0.000 1.315 502 N CA 0.796 53.839 53.050 -0.011 0.000 0.637 502 N CB -1.481 36.997 38.487 -0.015 0.000 0.893 502 N HN 0.695 nan 8.380 nan 0.000 0.535 503 C N 0.134 119.442 119.300 0.014 0.000 3.385 503 C HA 0.562 4.952 4.460 -0.117 0.000 0.288 503 C C 1.639 176.643 174.990 0.022 0.000 1.429 503 C CA 1.395 60.429 59.018 0.028 0.000 1.778 503 C CB -0.942 26.820 27.740 0.038 0.000 2.503 503 C HN 1.017 nan 8.230 nan 0.000 0.646 504 G N 0.750 109.558 108.800 0.013 0.000 3.405 504 G HA2 -0.134 3.756 3.960 -0.117 0.000 0.246 504 G HA3 -0.134 3.756 3.960 -0.117 0.000 0.246 504 G C 0.387 175.288 174.900 0.002 0.000 1.852 504 G CA 0.422 45.527 45.100 0.008 0.000 1.510 504 G HN 1.034 nan 8.290 nan 0.000 0.570 505 S N -0.151 115.551 115.700 0.004 0.000 4.596 505 S HA 0.398 4.798 4.470 -0.117 0.000 0.046 505 S C 0.075 174.675 174.600 0.000 0.000 0.861 505 S CA 0.633 58.834 58.200 0.001 0.000 0.881 505 S CB -0.511 62.687 63.200 -0.003 0.000 0.488 505 S HN 2.061 nan 8.310 nan 0.000 0.792 506 G N 1.579 110.381 108.800 0.003 0.000 4.740 506 G HA2 0.522 4.411 3.960 -0.117 0.000 0.290 506 G HA3 0.522 4.411 3.960 -0.117 0.000 0.290 506 G C -0.536 174.365 174.900 0.001 0.000 1.333 506 G CA -0.064 45.034 45.100 -0.003 0.000 0.923 506 G HN 0.409 nan 8.290 nan 0.000 0.559 507 I N -0.608 119.968 120.570 0.009 0.000 2.863 507 I HA 0.765 4.864 4.170 -0.117 0.000 0.311 507 I C -1.139 174.984 176.117 0.010 0.000 1.026 507 I CA -1.274 60.039 61.300 0.021 0.000 1.077 507 I CB 2.477 40.502 38.000 0.040 0.000 1.262 507 I HN 0.095 nan 8.210 nan 0.000 0.461 508 K N 4.397 124.805 120.400 0.014 0.000 3.306 508 K HA 0.246 4.496 4.320 -0.117 0.000 0.169 508 K C -0.393 176.213 176.600 0.010 0.000 1.110 508 K CA -0.057 56.229 56.287 -0.001 0.000 0.783 508 K CB 0.420 32.900 32.500 -0.034 0.000 0.958 508 K HN 0.671 nan 8.250 nan 0.000 0.581 509 E N -1.104 119.120 120.200 0.040 0.000 1.337 509 E HA -0.062 4.217 4.350 -0.117 0.000 0.210 509 E C 0.417 177.062 176.600 0.075 0.000 1.024 509 E CA -0.126 56.310 56.400 0.060 0.000 1.046 509 E CB -0.455 29.305 29.700 0.100 0.000 4.653 509 E HN 0.041 nan 8.360 nan 0.000 0.704 510 L N 2.600 123.870 121.223 0.078 0.000 2.610 510 L HA 0.215 4.484 4.340 -0.117 0.000 0.232 510 L C 1.969 178.871 176.870 0.052 0.000 1.149 510 L CA 1.680 56.563 54.840 0.073 0.000 0.872 510 L CB -1.004 41.099 42.059 0.073 0.000 0.992 510 L HN 0.458 nan 8.230 nan 0.000 0.447 511 G N 0.631 109.457 108.800 0.042 0.000 3.376 511 G HA2 -0.442 3.447 3.960 -0.117 0.000 0.286 511 G HA3 -0.442 3.447 3.960 -0.117 0.000 0.286 511 G C 1.040 175.957 174.900 0.029 0.000 0.909 511 G CA 1.271 46.390 45.100 0.031 0.000 0.769 511 G HN 0.468 nan 8.290 nan 0.000 1.194 512 D N 0.984 121.402 120.400 0.029 0.000 2.363 512 D HA 0.048 4.618 4.640 -0.117 0.000 0.226 512 D C 0.931 177.250 176.300 0.030 0.000 1.020 512 D CA 0.324 54.340 54.000 0.026 0.000 0.892 512 D CB 0.148 40.963 40.800 0.025 0.000 0.900 512 D HN 0.380 nan 8.370 nan 0.000 0.531 513 I N 1.678 122.270 120.570 0.037 0.000 2.294 513 I HA 0.099 4.199 4.170 -0.117 0.000 0.295 513 I C 0.543 176.682 176.117 0.036 0.000 1.098 513 I CA 0.243 61.567 61.300 0.041 0.000 1.277 513 I CB 0.196 38.227 38.000 0.052 0.000 1.434 513 I HN -0.386 nan 8.210 nan 0.000 0.498 514 K N 4.240 124.659 120.400 0.032 0.000 2.792 514 K HA 0.110 4.359 4.320 -0.117 0.000 0.264 514 K C 0.030 176.645 176.600 0.024 0.000 1.373 514 K CA -0.051 56.252 56.287 0.026 0.000 0.940 514 K CB 1.181 33.693 32.500 0.020 0.000 1.377 514 K HN 0.411 nan 8.250 nan 0.000 0.527 515 T N 1.072 115.644 114.554 0.029 0.000 3.148 515 T HA 0.082 4.362 4.350 -0.117 0.000 0.253 515 T C 1.370 176.086 174.700 0.026 0.000 1.134 515 T CA 0.391 62.509 62.100 0.030 0.000 1.051 515 T CB 0.314 69.205 68.868 0.038 0.000 0.959 515 T HN 0.217 nan 8.240 nan 0.000 0.525 516 L N 0.778 122.014 121.223 0.021 0.000 2.613 516 L HA 0.336 4.605 4.340 -0.117 0.000 0.200 516 L C 2.445 179.315 176.870 -0.000 0.000 1.467 516 L CA 0.536 55.383 54.840 0.012 0.000 2.933 516 L CB -0.643 41.421 42.059 0.008 0.000 2.750 516 L HN 0.135 nan 8.230 nan 0.000 0.990 517 E N 0.036 120.230 120.200 -0.010 0.000 2.267 517 E HA -0.159 4.120 4.350 -0.117 0.000 0.197 517 E C 1.041 177.633 176.600 -0.013 0.000 0.998 517 E CA 1.228 57.615 56.400 -0.021 0.000 0.830 517 E CB -0.135 29.546 29.700 -0.033 0.000 0.751 517 E HN 0.642 nan 8.360 nan 0.000 0.491 518 G N 0.586 109.383 108.800 -0.004 0.000 3.591 518 G HA2 0.032 3.921 3.960 -0.117 0.000 0.282 518 G HA3 0.032 3.921 3.960 -0.117 0.000 0.282 518 G C 0.483 175.384 174.900 0.003 0.000 1.238 518 G CA -0.347 44.754 45.100 0.000 0.000 0.993 518 G HN 0.240 nan 8.290 nan 0.000 0.542 519 E N -0.051 120.149 120.200 0.001 0.000 2.676 519 E HA 0.333 4.612 4.350 -0.117 0.000 0.222 519 E C 0.973 177.572 176.600 -0.000 0.000 0.968 519 E CA 0.065 56.468 56.400 0.004 0.000 1.090 519 E CB 0.453 30.159 29.700 0.009 0.000 1.066 519 E HN 0.344 nan 8.360 nan 0.000 0.496 520 G N 1.819 110.615 108.800 -0.006 0.000 2.545 520 G HA2 -0.222 3.668 3.960 -0.117 0.000 0.279 520 G HA3 -0.222 3.668 3.960 -0.117 0.000 0.279 520 G C -0.659 174.234 174.900 -0.012 0.000 1.131 520 G CA -0.036 45.058 45.100 -0.009 0.000 1.100 520 G HN 0.117 nan 8.290 nan 0.000 0.525 521 L N 0.946 122.158 121.223 -0.017 0.000 2.401 521 L HA 0.730 5.000 4.340 -0.117 0.000 0.266 521 L C 1.028 177.879 176.870 -0.032 0.000 0.991 521 L CA -0.393 54.435 54.840 -0.020 0.000 0.818 521 L CB 2.100 44.150 42.059 -0.016 0.000 1.321 521 L HN 0.602 nan 8.230 nan 0.000 0.413 522 S N 1.430 117.109 115.700 -0.034 0.000 2.596 522 S HA 0.166 4.565 4.470 -0.117 0.000 0.260 522 S C 1.067 175.631 174.600 -0.061 0.000 1.336 522 S CA -0.478 57.693 58.200 -0.048 0.000 0.993 522 S CB 0.656 63.828 63.200 -0.046 0.000 0.923 522 S HN 0.515 nan 8.310 nan 0.000 0.567 523 L N 1.791 122.964 121.223 -0.085 0.000 1.970 523 L HA -0.025 4.244 4.340 -0.117 0.000 0.212 523 L C 2.947 179.764 176.870 -0.089 0.000 1.071 523 L CA 2.586 57.361 54.840 -0.109 0.000 0.751 523 L CB -1.828 40.134 42.059 -0.162 0.000 0.889 523 L HN 0.992 nan 8.230 nan 0.000 0.432 524 A N -1.466 121.304 122.820 -0.084 0.000 1.948 524 A HA -0.288 3.962 4.320 -0.117 0.000 0.220 524 A C 2.293 179.863 177.584 -0.023 0.000 1.177 524 A CA 2.064 54.072 52.037 -0.049 0.000 0.636 524 A CB -0.639 18.333 19.000 -0.047 0.000 0.815 524 A HN 0.572 nan 8.150 nan 0.000 0.449 525 E N -1.078 119.105 120.200 -0.029 0.000 2.208 525 E HA -0.076 4.203 4.350 -0.117 0.000 0.193 525 E C 1.998 178.591 176.600 -0.011 0.000 0.988 525 E CA 0.979 57.370 56.400 -0.015 0.000 0.828 525 E CB -0.111 29.579 29.700 -0.017 0.000 0.763 525 E HN 0.743 nan 8.360 nan 0.000 0.478 526 M N -0.156 119.429 119.600 -0.024 0.000 2.287 526 M HA -0.088 4.322 4.480 -0.117 0.000 0.266 526 M C 2.378 178.673 176.300 -0.008 0.000 1.079 526 M CA 0.656 55.941 55.300 -0.025 0.000 1.146 526 M CB -0.122 32.446 32.600 -0.053 0.000 1.374 526 M HN 0.049 nan 8.290 nan 0.000 0.435 527 V N -1.128 118.790 119.914 0.006 0.000 2.219 527 V HA -0.264 3.786 4.120 -0.117 0.000 0.248 527 V C 2.436 178.567 176.094 0.061 0.000 1.053 527 V CA 2.381 64.717 62.300 0.061 0.000 1.009 527 V CB -1.964 29.940 31.823 0.134 0.000 0.636 527 V HN 0.591 nan 8.190 nan 0.000 0.445 528 S N 0.065 115.794 115.700 0.049 0.000 2.441 528 S HA -0.283 4.116 4.470 -0.117 0.000 0.242 528 S C 2.190 176.809 174.600 0.032 0.000 1.018 528 S CA 1.948 60.170 58.200 0.036 0.000 0.988 528 S CB -0.651 62.565 63.200 0.027 0.000 0.778 528 S HN 0.650 nan 8.310 nan 0.000 0.498 529 R N 0.020 120.542 120.500 0.037 0.000 2.066 529 R HA 0.261 4.531 4.340 -0.117 0.000 0.224 529 R C 2.369 178.719 176.300 0.084 0.000 1.122 529 R CA 1.261 57.392 56.100 0.051 0.000 0.974 529 R CB -0.405 29.921 30.300 0.044 0.000 0.871 529 R HN 0.491 nan 8.270 nan 0.000 0.435 530 I N 0.727 121.346 120.570 0.081 0.000 2.286 530 I HA -0.243 3.857 4.170 -0.117 0.000 0.248 530 I C 1.783 177.989 176.117 0.149 0.000 1.115 530 I CA 1.395 62.786 61.300 0.151 0.000 1.392 530 I CB -0.115 37.956 38.000 0.120 0.000 1.065 530 I HN 0.235 nan 8.210 nan 0.000 0.418 531 E N 0.074 120.312 120.200 0.064 0.000 2.427 531 E HA -0.192 4.088 4.350 -0.117 0.000 0.196 531 E C 1.896 178.472 176.600 -0.039 0.000 1.028 531 E CA 0.358 56.756 56.400 -0.003 0.000 0.864 531 E CB 0.189 29.880 29.700 -0.016 0.000 0.813 531 E HN 0.303 nan 8.360 nan 0.000 0.514 532 E N 0.333 120.526 120.200 -0.011 0.000 2.452 532 E HA -0.089 4.191 4.350 -0.117 0.000 0.197 532 E C 0.419 176.988 176.600 -0.053 0.000 1.022 532 E CA 0.375 56.763 56.400 -0.021 0.000 0.890 532 E CB 0.419 30.126 29.700 0.012 0.000 0.918 532 E HN 0.173 nan 8.360 nan 0.000 0.496 533 D N 0.151 120.496 120.400 -0.092 0.000 2.262 533 D HA 0.050 4.619 4.640 -0.117 0.000 0.212 533 D C 1.927 177.795 176.300 -0.721 0.000 0.964 533 D CA 0.516 54.378 54.000 -0.230 0.000 0.875 533 D CB 0.170 40.981 40.800 0.018 0.000 0.996 533 D HN 0.273 nan 8.370 nan 0.000 0.497 534 I N 1.092 121.175 120.570 -0.811 0.000 2.584 534 I HA -0.094 4.005 4.170 -0.117 0.000 0.255 534 I C 2.343 178.285 176.117 -0.292 0.000 1.145 534 I CA 0.654 61.403 61.300 -0.918 0.000 1.462 534 I CB -0.158 37.371 38.000 -0.784 0.000 1.102 534 I HN -0.105 nan 8.210 nan 0.000 0.433 535 K N 1.511 121.798 120.400 -0.189 0.000 2.025 535 K HA -0.134 4.115 4.320 -0.117 0.000 0.207 535 K C 2.085 178.661 176.600 -0.040 0.000 1.049 535 K CA 1.986 58.223 56.287 -0.083 0.000 0.933 535 K CB -0.277 32.183 32.500 -0.067 0.000 0.714 535 K HN 0.148 nan 8.250 nan 0.000 0.438 536 S N 0.355 116.032 115.700 -0.038 0.000 2.420 536 S HA -0.146 4.254 4.470 -0.117 0.000 0.237 536 S C 1.418 176.066 174.600 0.080 0.000 1.023 536 S CA 1.575 59.784 58.200 0.014 0.000 0.991 536 S CB -0.373 62.840 63.200 0.021 0.000 0.792 536 S HN 0.562 nan 8.310 nan 0.000 0.488 537 F N 1.620 121.506 119.950 -0.107 0.000 2.582 537 F HA 0.518 4.975 4.527 -0.117 0.000 0.290 537 F C 0.870 176.650 175.800 -0.032 0.000 1.115 537 F CA -0.030 57.952 58.000 -0.030 0.000 1.445 537 F CB -0.246 38.776 39.000 0.036 0.000 1.126 537 F HN 0.066 nan 8.300 nan 0.000 0.574 538 A N 1.517 124.338 122.820 0.002 0.000 2.386 538 A HA 0.399 4.649 4.320 -0.117 0.000 0.248 538 A C -0.343 177.167 177.584 -0.124 0.000 1.082 538 A CA 0.126 52.111 52.037 -0.087 0.000 0.789 538 A CB -0.011 18.989 19.000 0.000 0.000 1.025 538 A HN 0.625 nan 8.150 nan 0.000 0.490 539 D N -0.281 120.039 120.400 -0.133 0.000 3.222 539 D HA 0.330 4.900 4.640 -0.117 0.000 0.190 539 D C -0.397 175.867 176.300 -0.060 0.000 1.235 539 D CA 0.493 54.433 54.000 -0.099 0.000 1.213 539 D CB -0.211 40.514 40.800 -0.125 0.000 1.103 539 D HN 0.368 nan 8.370 nan 0.000 0.468 540 D N -1.612 118.756 120.400 -0.053 0.000 2.500 540 D HA 0.179 4.749 4.640 -0.117 0.000 0.217 540 D C 0.344 176.630 176.300 -0.022 0.000 1.159 540 D CA -0.153 53.830 54.000 -0.029 0.000 0.828 540 D CB 1.023 41.809 40.800 -0.025 0.000 1.039 540 D HN 0.294 nan 8.370 nan 0.000 0.512 541 E N 0.301 120.475 120.200 -0.044 0.000 2.601 541 E HA 0.102 4.382 4.350 -0.117 0.000 0.219 541 E C -0.074 176.504 176.600 -0.038 0.000 0.964 541 E CA 0.166 56.541 56.400 -0.042 0.000 1.050 541 E CB 0.943 30.598 29.700 -0.074 0.000 1.068 541 E HN 0.064 nan 8.360 nan 0.000 0.496 542 T N 1.618 116.152 114.554 -0.034 0.000 2.910 542 T HA 0.363 4.643 4.350 -0.117 0.000 0.293 542 T C 0.038 174.793 174.700 0.092 0.000 1.015 542 T CA -0.118 61.987 62.100 0.008 0.000 1.094 542 T CB 1.974 70.831 68.868 -0.019 0.000 0.968 542 T HN -0.203 nan 8.240 nan 0.000 0.521 543 V N 2.442 122.452 119.914 0.159 0.000 2.925 543 V HA 0.509 4.558 4.120 -0.117 0.000 0.311 543 V C -0.594 175.649 176.094 0.248 0.000 1.104 543 V CA -0.908 61.500 62.300 0.180 0.000 0.954 543 V CB 2.437 34.347 31.823 0.145 0.000 1.022 543 V HN 0.726 nan 8.190 nan 0.000 0.427 544 V N 4.456 124.520 119.914 0.250 0.000 2.417 544 V HA 0.600 4.650 4.120 -0.117 0.000 0.291 544 V C -0.366 175.840 176.094 0.186 0.000 1.024 544 V CA -0.390 62.093 62.300 0.304 0.000 0.861 544 V CB 1.394 33.444 31.823 0.379 0.000 0.985 544 V HN 0.651 nan 8.190 nan 0.000 0.436 545 I N 3.699 124.339 120.570 0.117 0.000 2.569 545 I HA 0.440 4.540 4.170 -0.117 0.000 0.296 545 I C -0.102 176.001 176.117 -0.024 0.000 1.028 545 I CA -0.467 60.811 61.300 -0.037 0.000 1.082 545 I CB 2.095 40.086 38.000 -0.014 0.000 1.264 545 I HN 0.558 nan 8.210 nan 0.000 0.429 546 N N 4.864 123.518 118.700 -0.077 0.000 2.469 546 N HA 0.308 4.978 4.740 -0.117 0.000 0.253 546 N C -1.157 174.397 175.510 0.073 0.000 0.970 546 N CA 0.031 53.113 53.050 0.054 0.000 0.940 546 N CB 2.111 40.708 38.487 0.183 0.000 1.128 546 N HN 0.359 nan 8.380 nan 0.000 0.503 547 V N 3.456 123.383 119.914 0.023 0.000 2.656 547 V HA 0.451 4.500 4.120 -0.117 0.000 0.312 547 V C -0.055 176.052 176.094 0.021 0.000 1.181 547 V CA -0.262 62.051 62.300 0.023 0.000 1.250 547 V CB 0.035 31.788 31.823 -0.116 0.000 1.468 547 V HN 0.682 nan 8.190 nan 0.000 0.651 548 A N 0.766 123.627 122.820 0.068 0.000 2.242 548 A HA 0.796 5.046 4.320 -0.117 0.000 0.304 548 A C 0.630 178.276 177.584 0.103 0.000 1.100 548 A CA -0.208 51.874 52.037 0.075 0.000 0.860 548 A CB 0.800 19.868 19.000 0.113 0.000 1.168 548 A HN 0.550 nan 8.150 nan 0.000 0.503 549 S N 0.348 116.109 115.700 0.102 0.000 2.560 549 S HA 0.249 4.648 4.470 -0.117 0.000 0.284 549 S C 0.561 175.226 174.600 0.109 0.000 1.327 549 S CA -0.031 58.235 58.200 0.111 0.000 1.055 549 S CB 0.091 63.360 63.200 0.114 0.000 0.868 549 S HN 0.718 nan 8.310 nan 0.000 0.506 550 T N 4.230 118.845 114.554 0.102 0.000 2.903 550 T HA 0.155 4.435 4.350 -0.117 0.000 0.314 550 T C 0.195 174.941 174.700 0.076 0.000 1.078 550 T CA -0.165 61.989 62.100 0.089 0.000 1.114 550 T CB 0.224 69.138 68.868 0.077 0.000 0.987 550 T HN 0.565 nan 8.240 nan 0.000 0.548 551 E N 2.265 122.508 120.200 0.070 0.000 2.312 551 E HA 0.382 4.662 4.350 -0.117 0.000 0.267 551 E C -2.529 174.100 176.600 0.049 0.000 0.894 551 E CA -2.297 54.139 56.400 0.060 0.000 0.773 551 E CB 1.776 31.517 29.700 0.067 0.000 1.241 551 E HN 0.339 nan 8.360 nan 0.000 0.432 552 P HA 0.092 nan 4.420 nan 0.000 0.277 552 P C -0.261 177.064 177.300 0.042 0.000 1.276 552 P CA -0.570 62.552 63.100 0.036 0.000 0.788 552 P CB 0.567 32.285 31.700 0.030 0.000 1.114 553 L N 0.992 122.240 121.223 0.041 0.000 2.467 553 L HA 0.262 4.531 4.340 -0.117 0.000 0.270 553 L C -1.497 175.414 176.870 0.068 0.000 1.205 553 L CA -0.570 54.302 54.840 0.052 0.000 0.828 553 L CB -1.245 40.843 42.059 0.049 0.000 1.101 553 L HN 0.403 nan 8.230 nan 0.000 0.479 554 P HA 0.278 nan 4.420 nan 0.000 0.287 554 P C -1.362 176.058 177.300 0.199 0.000 1.279 554 P CA -0.834 62.346 63.100 0.133 0.000 0.867 554 P CB 0.758 32.535 31.700 0.129 0.000 1.127 555 N N 0.660 119.490 118.700 0.217 0.000 2.663 555 N HA 0.099 4.769 4.740 -0.117 0.000 0.250 555 N C -0.300 175.495 175.510 0.476 0.000 1.129 555 N CA -0.377 52.819 53.050 0.244 0.000 0.995 555 N CB -0.420 38.105 38.487 0.064 0.000 1.324 555 N HN 0.436 nan 8.380 nan 0.000 0.512 556 Y N 1.662 122.175 120.300 0.355 0.000 2.457 556 Y HA 0.135 4.615 4.550 -0.117 0.000 0.341 556 Y C 0.428 176.429 175.900 0.168 0.000 1.240 556 Y CA 0.540 58.911 58.100 0.451 0.000 1.437 556 Y CB 0.682 39.323 38.460 0.302 0.000 1.328 556 Y HN 0.220 nan 8.280 nan 0.000 0.588 557 S N 2.576 117.897 115.700 -0.632 0.000 2.569 557 S HA 0.225 4.624 4.470 -0.117 0.000 0.280 557 S C 0.054 174.216 174.600 -0.731 0.000 1.111 557 S CA -0.737 57.112 58.200 -0.584 0.000 0.887 557 S CB 1.536 64.214 63.200 -0.870 0.000 1.095 557 S HN 0.769 nan 8.310 nan 0.000 0.476 558 E N 1.749 121.770 120.200 -0.297 0.000 2.478 558 E HA 0.030 4.309 4.350 -0.117 0.000 0.194 558 E C 1.175 177.632 176.600 -0.240 0.000 1.045 558 E CA 1.133 57.449 56.400 -0.139 0.000 0.868 558 E CB 0.115 29.823 29.700 0.013 0.000 0.885 558 E HN 0.773 nan 8.360 nan 0.000 0.505 559 E N -1.831 118.109 120.200 -0.434 0.000 2.340 559 E HA -0.020 4.259 4.350 -0.117 0.000 0.198 559 E C 1.283 177.622 176.600 -0.435 0.000 0.961 559 E CA 0.336 56.448 56.400 -0.479 0.000 0.905 559 E CB -0.338 28.942 29.700 -0.700 0.000 0.884 559 E HN 0.375 nan 8.360 nan 0.000 0.491 560 Y N -0.515 119.502 120.300 -0.471 0.000 2.498 560 Y HA 0.286 4.766 4.550 -0.118 0.000 0.259 560 Y C 1.261 177.124 175.900 -0.062 0.000 1.086 560 Y CA 0.062 57.921 58.100 -0.401 0.000 1.287 560 Y CB 0.630 38.637 38.460 -0.754 0.000 1.146 560 Y HN 0.142 nan 8.280 nan 0.000 0.523 561 H N -2.061 116.894 119.070 -0.192 0.000 2.893 561 H HA 0.216 4.702 4.556 -0.117 0.000 0.270 561 H C 1.778 177.027 175.328 -0.133 0.000 1.095 561 H CA 0.167 56.098 56.048 -0.196 0.000 1.186 561 H CB 0.853 30.271 29.762 -0.574 0.000 1.562 561 H HN 0.239 nan 8.280 nan 0.000 0.536 562 G N 0.799 109.582 108.800 -0.028 0.000 3.434 562 G HA2 0.183 4.073 3.960 -0.117 0.000 0.258 562 G HA3 0.183 4.073 3.960 -0.117 0.000 0.258 562 G C -0.217 174.716 174.900 0.056 0.000 1.128 562 G CA 0.292 45.436 45.100 0.074 0.000 0.792 562 G HN 0.260 nan 8.290 nan 0.000 0.539 563 S N -1.361 114.378 115.700 0.065 0.000 2.606 563 S HA 0.162 4.562 4.470 -0.117 0.000 0.290 563 S C 0.053 174.717 174.600 0.107 0.000 1.103 563 S CA -0.588 57.650 58.200 0.063 0.000 0.870 563 S CB 0.810 64.036 63.200 0.043 0.000 1.077 563 S HN 0.325 nan 8.310 nan 0.000 0.448 564 L N 1.810 123.081 121.223 0.080 0.000 2.217 564 L HA 0.278 4.547 4.340 -0.117 0.000 0.211 564 L C 2.289 179.259 176.870 0.167 0.000 1.107 564 L CA 2.104 57.016 54.840 0.120 0.000 0.783 564 L CB -0.492 41.613 42.059 0.077 0.000 0.919 564 L HN 0.969 nan 8.230 nan 0.000 0.442 565 E N -0.340 119.925 120.200 0.109 0.000 2.046 565 E HA -0.139 4.141 4.350 -0.117 0.000 0.190 565 E C 2.026 178.678 176.600 0.087 0.000 0.982 565 E CA 1.046 57.497 56.400 0.085 0.000 0.800 565 E CB -0.359 29.373 29.700 0.053 0.000 0.756 565 E HN 0.556 nan 8.360 nan 0.000 0.449 566 G N 0.404 109.258 108.800 0.090 0.000 2.432 566 G HA2 -0.266 3.624 3.960 -0.117 0.000 0.219 566 G HA3 -0.266 3.624 3.960 -0.117 0.000 0.219 566 G C 1.382 176.400 174.900 0.196 0.000 1.135 566 G CA 0.616 45.775 45.100 0.098 0.000 0.767 566 G HN 0.345 nan 8.290 nan 0.000 0.550 567 F N 1.035 120.997 119.950 0.021 0.000 2.053 567 F HA 0.100 4.556 4.527 -0.117 0.000 0.292 567 F C 2.662 178.385 175.800 -0.129 0.000 1.125 567 F CA 1.819 59.799 58.000 -0.034 0.000 1.193 567 F CB -0.180 38.787 39.000 -0.055 0.000 0.996 567 F HN 0.192 nan 8.300 nan 0.000 0.470 568 E N 0.340 120.588 120.200 0.081 0.000 2.114 568 E HA -0.328 3.952 4.350 -0.117 0.000 0.199 568 E C 2.366 178.872 176.600 -0.155 0.000 1.008 568 E CA 1.718 58.087 56.400 -0.051 0.000 0.810 568 E CB -0.326 29.426 29.700 0.087 0.000 0.739 568 E HN 0.387 nan 8.360 nan 0.000 0.456 569 R N 1.130 121.574 120.500 -0.093 0.000 2.120 569 R HA -0.157 4.113 4.340 -0.117 0.000 0.234 569 R C 2.168 178.326 176.300 -0.237 0.000 1.123 569 R CA 1.694 57.737 56.100 -0.094 0.000 0.975 569 R CB -0.538 29.766 30.300 0.006 0.000 0.866 569 R HN 0.290 nan 8.270 nan 0.000 0.446 570 M N 0.788 120.123 119.600 -0.443 0.000 2.460 570 M HA -0.038 4.371 4.480 -0.117 0.000 0.263 570 M C 1.458 177.402 176.300 -0.594 0.000 1.071 570 M CA 1.304 56.114 55.300 -0.817 0.000 1.096 570 M CB 0.082 31.946 32.600 -1.226 0.000 1.408 570 M HN 0.216 nan 8.290 nan 0.000 0.463 571 I N -0.544 119.725 120.570 -0.503 0.000 2.400 571 I HA -0.130 3.970 4.170 -0.117 0.000 0.248 571 I C 0.946 176.922 176.117 -0.234 0.000 1.109 571 I CA 0.963 62.027 61.300 -0.394 0.000 1.425 571 I CB -0.481 37.282 38.000 -0.396 0.000 1.094 571 I HN 0.211 nan 8.210 nan 0.000 0.425 572 D N 0.822 121.112 120.400 -0.184 0.000 2.427 572 D HA 0.018 4.587 4.640 -0.117 0.000 0.224 572 D C 1.089 177.324 176.300 -0.109 0.000 1.157 572 D CA 0.317 54.248 54.000 -0.115 0.000 0.828 572 D CB 0.538 41.294 40.800 -0.073 0.000 0.974 572 D HN 0.397 nan 8.370 nan 0.000 0.498 573 E N 0.813 120.922 120.200 -0.151 0.000 2.676 573 E HA -0.017 4.262 4.350 -0.117 0.000 0.222 573 E C -0.367 176.152 176.600 -0.136 0.000 0.968 573 E CA -0.042 56.281 56.400 -0.129 0.000 1.090 573 E CB 0.520 30.135 29.700 -0.141 0.000 1.066 573 E HN -0.128 nan 8.360 nan 0.000 0.496 574 D N 1.368 121.677 120.400 -0.151 0.000 2.911 574 D HA -0.175 4.395 4.640 -0.117 0.000 0.227 574 D C -0.381 175.839 176.300 -0.135 0.000 1.164 574 D CA 0.510 54.433 54.000 -0.129 0.000 0.782 574 D CB -0.542 40.208 40.800 -0.084 0.000 1.094 574 D HN 0.255 nan 8.370 nan 0.000 0.425 575 R N 0.856 121.236 120.500 -0.200 0.000 4.113 575 R HA 0.040 4.310 4.340 -0.117 0.000 0.179 575 R C 1.623 177.855 176.300 -0.114 0.000 1.781 575 R CA -0.073 55.940 56.100 -0.145 0.000 1.402 575 R CB -0.044 30.081 30.300 -0.293 0.000 1.375 575 R HN 0.298 nan 8.270 nan 0.000 0.786 576 K N 0.996 121.331 120.400 -0.108 0.000 2.211 576 K HA -0.186 4.063 4.320 -0.117 0.000 0.204 576 K C 0.838 177.377 176.600 -0.101 0.000 1.047 576 K CA 1.452 57.678 56.287 -0.102 0.000 0.935 576 K CB 0.272 32.719 32.500 -0.087 0.000 0.728 576 K HN 0.351 nan 8.250 nan 0.000 0.452 577 E N -0.771 119.343 120.200 -0.144 0.000 2.401 577 E HA -0.162 4.118 4.350 -0.117 0.000 0.199 577 E C 0.800 177.159 176.600 -0.403 0.000 1.023 577 E CA 1.114 57.342 56.400 -0.287 0.000 0.859 577 E CB -0.086 29.375 29.700 -0.400 0.000 0.780 577 E HN 0.465 nan 8.360 nan 0.000 0.523 578 Y N -0.605 119.677 120.300 -0.030 0.000 2.512 578 Y HA 0.399 4.878 4.550 -0.117 0.000 0.268 578 Y C 0.870 176.847 175.900 0.128 0.000 1.102 578 Y CA -0.229 57.919 58.100 0.079 0.000 1.261 578 Y CB 0.495 38.944 38.460 -0.020 0.000 1.250 578 Y HN -0.093 nan 8.280 nan 0.000 0.506 579 A N 1.296 124.169 122.820 0.088 0.000 2.489 579 A HA 0.261 4.510 4.320 -0.117 0.000 0.289 579 A C 0.545 178.125 177.584 -0.007 0.000 1.216 579 A CA 0.319 52.343 52.037 -0.022 0.000 0.883 579 A CB -0.313 18.604 19.000 -0.139 0.000 1.110 579 A HN 0.193 nan 8.150 nan 0.000 0.523 580 S N 1.676 117.388 115.700 0.019 0.000 2.632 580 S HA 0.467 4.867 4.470 -0.117 0.000 0.267 580 S C 1.520 176.093 174.600 -0.045 0.000 1.276 580 S CA -0.004 58.196 58.200 -0.000 0.000 0.998 580 S CB 0.948 64.156 63.200 0.012 0.000 0.953 580 S HN 1.179 nan 8.310 nan 0.000 0.547 581 A N 2.167 124.959 122.820 -0.047 0.000 2.014 581 A HA -0.000 4.249 4.320 -0.117 0.000 0.218 581 A C 2.210 179.698 177.584 -0.160 0.000 1.163 581 A CA 1.697 53.652 52.037 -0.137 0.000 0.652 581 A CB -0.990 17.980 19.000 -0.050 0.000 0.808 581 A HN 0.909 nan 8.150 nan 0.000 0.449 582 S N 0.338 116.055 115.700 0.028 0.000 2.357 582 S HA -0.165 4.235 4.470 -0.117 0.000 0.221 582 S C 1.952 176.588 174.600 0.059 0.000 1.031 582 S CA 1.570 59.860 58.200 0.149 0.000 0.982 582 S CB -0.740 62.560 63.200 0.166 0.000 0.853 582 S HN 0.503 nan 8.310 nan 0.000 0.458 583 M N 1.477 121.083 119.600 0.011 0.000 2.202 583 M HA 0.024 4.434 4.480 -0.117 0.000 0.262 583 M C 1.950 178.290 176.300 0.067 0.000 1.063 583 M CA 1.284 56.590 55.300 0.010 0.000 1.097 583 M CB -0.908 31.745 32.600 0.088 0.000 1.382 583 M HN 0.232 nan 8.290 nan 0.000 0.413 584 L N -1.701 119.507 121.223 -0.025 0.000 2.291 584 L HA -0.113 4.157 4.340 -0.117 0.000 0.214 584 L C 2.044 178.924 176.870 0.017 0.000 1.120 584 L CA 1.043 55.867 54.840 -0.027 0.000 0.799 584 L CB -0.671 41.258 42.059 -0.216 0.000 0.925 584 L HN 0.282 nan 8.230 nan 0.000 0.446 585 Y N -0.335 120.025 120.300 0.098 0.000 2.177 585 Y HA -0.053 4.426 4.550 -0.118 0.000 0.291 585 Y C 2.760 178.634 175.900 -0.043 0.000 1.117 585 Y CA 0.414 58.578 58.100 0.107 0.000 1.114 585 Y CB -0.273 38.306 38.460 0.199 0.000 1.017 585 Y HN 0.066 nan 8.280 nan 0.000 0.505 586 A N 0.028 122.749 122.820 -0.166 0.000 1.917 586 A HA -0.311 3.938 4.320 -0.117 0.000 0.219 586 A C 2.001 179.386 177.584 -0.331 0.000 1.182 586 A CA 1.996 53.550 52.037 -0.804 0.000 0.633 586 A CB -1.467 16.793 19.000 -1.233 0.000 0.819 586 A HN 0.669 nan 8.150 nan 0.000 0.448 587 Y N 0.660 120.814 120.300 -0.245 0.000 2.207 587 Y HA -0.115 4.365 4.550 -0.118 0.000 0.287 587 Y C 2.526 178.398 175.900 -0.046 0.000 1.156 587 Y CA 1.261 59.280 58.100 -0.134 0.000 1.182 587 Y CB -0.502 37.951 38.460 -0.011 0.000 0.979 587 Y HN 0.300 nan 8.280 nan 0.000 0.521 588 A N 0.315 123.074 122.820 -0.103 0.000 1.929 588 A HA 0.045 4.295 4.320 -0.117 0.000 0.216 588 A C 2.405 179.923 177.584 -0.111 0.000 1.176 588 A CA 1.434 53.394 52.037 -0.128 0.000 0.628 588 A CB -1.356 17.699 19.000 0.092 0.000 0.816 588 A HN 0.589 nan 8.150 nan 0.000 0.444 589 A N 0.225 123.022 122.820 -0.037 0.000 1.832 589 A HA -0.034 4.216 4.320 -0.117 0.000 0.214 589 A C 2.139 179.702 177.584 -0.035 0.000 1.200 589 A CA 1.491 53.538 52.037 0.017 0.000 0.610 589 A CB -0.806 18.285 19.000 0.151 0.000 0.842 589 A HN 0.444 nan 8.150 nan 0.000 0.444 590 L N -0.854 120.321 121.223 -0.080 0.000 2.042 590 L HA -0.171 4.098 4.340 -0.117 0.000 0.210 590 L C 2.491 179.291 176.870 -0.117 0.000 1.076 590 L CA 1.923 56.718 54.840 -0.075 0.000 0.749 590 L CB -0.461 41.529 42.059 -0.116 0.000 0.893 590 L HN 0.394 nan 8.230 nan 0.000 0.432 591 K N 0.572 120.828 120.400 -0.240 0.000 2.555 591 K HA -0.024 4.226 4.320 -0.117 0.000 0.193 591 K C 1.059 177.563 176.600 -0.160 0.000 1.032 591 K CA 0.482 56.615 56.287 -0.255 0.000 1.004 591 K CB 0.057 32.238 32.500 -0.530 0.000 0.804 591 K HN 0.294 nan 8.250 nan 0.000 0.496 592 L N -0.403 120.752 121.223 -0.113 0.000 2.965 592 L HA 0.327 4.596 4.340 -0.117 0.000 0.254 592 L C 0.597 177.447 176.870 -0.034 0.000 1.220 592 L CA -0.172 54.626 54.840 -0.070 0.000 1.023 592 L CB 0.666 42.685 42.059 -0.067 0.000 1.355 592 L HN 0.220 nan 8.230 nan 0.000 0.545 593 G N 1.389 110.174 108.800 -0.025 0.000 2.366 593 G HA2 -0.277 3.613 3.960 -0.117 0.000 0.299 593 G HA3 -0.277 3.613 3.960 -0.117 0.000 0.299 593 G C -0.272 174.641 174.900 0.021 0.000 1.020 593 G CA 0.301 45.402 45.100 0.002 0.000 1.026 593 G HN 0.306 nan 8.290 nan 0.000 0.512 594 L N -0.276 120.968 121.223 0.034 0.000 2.386 594 L HA 0.505 4.775 4.340 -0.117 0.000 0.271 594 L C -2.279 174.662 176.870 0.118 0.000 0.993 594 L CA -2.584 52.298 54.840 0.070 0.000 0.819 594 L CB 2.788 44.886 42.059 0.065 0.000 1.294 594 L HN -0.108 nan 8.230 nan 0.000 0.414 595 P HA 0.179 nan 4.420 nan 0.000 0.275 595 P C -1.769 175.688 177.300 0.261 0.000 1.228 595 P CA -0.078 63.139 63.100 0.195 0.000 0.786 595 P CB 0.546 32.345 31.700 0.164 0.000 0.927 596 Y N 1.556 121.945 120.300 0.148 0.000 2.545 596 Y HA 0.709 5.189 4.550 -0.117 0.000 0.348 596 Y C -1.586 174.410 175.900 0.159 0.000 1.002 596 Y CA -1.072 57.114 58.100 0.144 0.000 1.039 596 Y CB 1.701 40.225 38.460 0.107 0.000 1.271 596 Y HN 0.555 nan 8.280 nan 0.000 0.467 597 A N 4.187 126.553 122.820 -0.756 0.000 2.455 597 A HA 0.508 4.758 4.320 -0.117 0.000 0.300 597 A C -2.000 175.153 177.584 -0.718 0.000 1.040 597 A CA -0.825 50.901 52.037 -0.518 0.000 0.697 597 A CB 1.272 20.215 19.000 -0.094 0.000 1.265 597 A HN 0.677 nan 8.150 nan 0.000 0.407 598 N N 1.678 120.148 118.700 -0.384 0.000 2.564 598 N HA 0.338 5.007 4.740 -0.117 0.000 0.248 598 N C -0.714 174.842 175.510 0.077 0.000 0.986 598 N CA -0.657 52.321 53.050 -0.119 0.000 0.921 598 N CB 0.503 39.020 38.487 0.050 0.000 1.136 598 N HN 0.530 nan 8.380 nan 0.000 0.509 599 F N 1.828 121.810 119.950 0.054 0.000 2.797 599 F HA 0.145 4.601 4.527 -0.118 0.000 0.302 599 F C 1.240 177.111 175.800 0.120 0.000 1.130 599 F CA 0.147 58.242 58.000 0.157 0.000 1.387 599 F CB 0.362 39.421 39.000 0.098 0.000 1.107 599 F HN 0.360 nan 8.300 nan 0.000 0.577 600 T N -1.818 112.849 114.554 0.189 0.000 2.948 600 T HA 0.351 4.630 4.350 -0.117 0.000 0.285 600 T C -2.113 172.629 174.700 0.070 0.000 1.019 600 T CA -2.231 59.951 62.100 0.136 0.000 1.013 600 T CB 1.741 70.703 68.868 0.157 0.000 1.117 600 T HN -0.235 nan 8.240 nan 0.000 0.533 601 P HA 0.190 nan 4.420 nan 0.000 0.245 601 P C 0.320 177.648 177.300 0.047 0.000 1.212 601 P CA 0.029 63.150 63.100 0.034 0.000 0.774 601 P CB 0.043 31.760 31.700 0.027 0.000 0.999 602 S N 0.964 116.708 115.700 0.073 0.000 2.576 602 S HA 0.165 4.564 4.470 -0.117 0.000 0.276 602 S C -1.117 173.531 174.600 0.080 0.000 1.339 602 S CA -1.568 56.682 58.200 0.083 0.000 1.039 602 S CB 0.058 63.326 63.200 0.113 0.000 0.902 602 S HN -0.060 nan 8.310 nan 0.000 0.516 603 P HA -0.052 nan 4.420 nan 0.000 0.206 603 P C 1.182 178.521 177.300 0.066 0.000 1.142 603 P CA 1.837 64.964 63.100 0.046 0.000 0.946 603 P CB -0.858 30.854 31.700 0.020 0.000 0.777 604 G N -0.745 108.098 108.800 0.073 0.000 2.528 604 G HA2 -0.279 3.611 3.960 -0.117 0.000 0.262 604 G HA3 -0.279 3.611 3.960 -0.117 0.000 0.262 604 G C 0.843 175.702 174.900 -0.067 0.000 1.200 604 G CA 1.084 46.231 45.100 0.079 0.000 0.951 604 G HN 0.557 nan 8.290 nan 0.000 0.566 605 S N 0.178 115.809 115.700 -0.115 0.000 2.786 605 S HA 0.467 4.867 4.470 -0.117 0.000 0.223 605 S C 1.627 176.138 174.600 -0.149 0.000 0.956 605 S CA 1.173 59.216 58.200 -0.261 0.000 0.961 605 S CB 0.302 63.222 63.200 -0.467 0.000 0.784 605 S HN 2.022 nan 8.310 nan 0.000 0.519 606 A N 1.376 124.172 122.820 -0.039 0.000 2.411 606 A HA 0.511 4.761 4.320 -0.117 0.000 0.251 606 A C 0.606 178.195 177.584 0.008 0.000 1.317 606 A CA -0.630 51.413 52.037 0.010 0.000 0.904 606 A CB -0.736 18.278 19.000 0.024 0.000 0.993 606 A HN 0.788 nan 8.150 nan 0.000 0.504 607 I N -5.124 115.429 120.570 -0.029 0.000 2.493 607 I HA 0.475 4.574 4.170 -0.117 0.000 0.298 607 I C -2.236 173.891 176.117 0.017 0.000 0.998 607 I CA -2.744 58.579 61.300 0.038 0.000 1.137 607 I CB 1.509 39.527 38.000 0.030 0.000 1.310 607 I HN -0.187 nan 8.210 nan 0.000 0.445 608 P HA -0.269 nan 4.420 nan 0.000 0.217 608 P C 1.496 178.803 177.300 0.012 0.000 1.148 608 P CA 2.070 65.210 63.100 0.067 0.000 0.834 608 P CB 0.145 31.919 31.700 0.124 0.000 0.783 609 A N -1.396 121.411 122.820 -0.021 0.000 1.940 609 A HA -0.162 4.087 4.320 -0.117 0.000 0.219 609 A C 1.888 179.345 177.584 -0.212 0.000 1.176 609 A CA 1.623 53.599 52.037 -0.102 0.000 0.631 609 A CB -1.143 17.767 19.000 -0.148 0.000 0.814 609 A HN 0.109 nan 8.150 nan 0.000 0.446 610 L N -1.562 119.499 121.223 -0.270 0.000 2.470 610 L HA 0.221 4.490 4.340 -0.117 0.000 0.219 610 L C 1.972 178.738 176.870 -0.174 0.000 1.071 610 L CA 1.106 55.781 54.840 -0.276 0.000 0.850 610 L CB -0.844 40.979 42.059 -0.392 0.000 1.040 610 L HN 0.298 nan 8.230 nan 0.000 0.475 611 K N 0.255 120.598 120.400 -0.095 0.000 2.152 611 K HA -0.222 4.028 4.320 -0.117 0.000 0.206 611 K C 1.877 178.513 176.600 0.061 0.000 1.048 611 K CA 1.669 57.978 56.287 0.035 0.000 0.933 611 K CB 0.186 32.731 32.500 0.075 0.000 0.721 611 K HN 0.419 nan 8.250 nan 0.000 0.447 612 E N 0.525 120.734 120.200 0.016 0.000 2.318 612 E HA -0.137 4.143 4.350 -0.117 0.000 0.193 612 E C 1.943 178.553 176.600 0.017 0.000 0.998 612 E CA 0.267 56.682 56.400 0.025 0.000 0.859 612 E CB 0.035 29.748 29.700 0.022 0.000 0.812 612 E HN 0.130 nan 8.360 nan 0.000 0.492 613 L N 1.340 122.555 121.223 -0.014 0.000 2.131 613 L HA 0.007 4.276 4.340 -0.117 0.000 0.210 613 L C 2.234 179.106 176.870 0.004 0.000 1.092 613 L CA 2.159 56.993 54.840 -0.010 0.000 0.759 613 L CB -0.613 41.422 42.059 -0.040 0.000 0.903 613 L HN 0.205 nan 8.230 nan 0.000 0.435 614 A N -1.425 121.409 122.820 0.024 0.000 2.021 614 A HA -0.016 4.234 4.320 -0.117 0.000 0.216 614 A C 2.073 179.708 177.584 0.086 0.000 1.163 614 A CA 0.741 52.827 52.037 0.082 0.000 0.676 614 A CB -0.359 18.774 19.000 0.223 0.000 0.818 614 A HN 0.435 nan 8.150 nan 0.000 0.453 615 E N 0.391 120.636 120.200 0.075 0.000 2.051 615 E HA -0.190 4.090 4.350 -0.117 0.000 0.192 615 E C 1.956 178.582 176.600 0.042 0.000 0.991 615 E CA 1.584 58.019 56.400 0.059 0.000 0.799 615 E CB -0.252 29.478 29.700 0.051 0.000 0.748 615 E HN 0.788 nan 8.360 nan 0.000 0.449 616 K N 0.413 120.834 120.400 0.035 0.000 2.243 616 K HA -0.043 4.206 4.320 -0.117 0.000 0.201 616 K C 1.665 178.279 176.600 0.023 0.000 1.051 616 K CA 0.621 56.925 56.287 0.027 0.000 0.970 616 K CB 0.252 32.768 32.500 0.026 0.000 0.755 616 K HN -0.210 nan 8.250 nan 0.000 0.465 617 K N 0.632 121.046 120.400 0.024 0.000 2.459 617 K HA 0.038 4.287 4.320 -0.117 0.000 0.193 617 K C 0.491 177.106 176.600 0.025 0.000 1.030 617 K CA 0.782 57.078 56.287 0.016 0.000 1.026 617 K CB -0.110 32.392 32.500 0.003 0.000 0.809 617 K HN 0.488 nan 8.250 nan 0.000 0.504 618 G N 1.219 110.040 108.800 0.036 0.000 2.305 618 G HA2 -0.226 3.664 3.960 -0.117 0.000 0.287 618 G HA3 -0.226 3.664 3.960 -0.117 0.000 0.287 618 G C -0.195 174.735 174.900 0.050 0.000 1.036 618 G CA 0.467 45.590 45.100 0.039 0.000 0.887 618 G HN 0.118 nan 8.290 nan 0.000 0.505 619 V N 1.826 121.783 119.914 0.072 0.000 2.540 619 V HA 0.632 4.682 4.120 -0.117 0.000 0.302 619 V C -1.700 174.478 176.094 0.140 0.000 1.035 619 V CA -1.555 60.803 62.300 0.096 0.000 0.873 619 V CB 2.576 34.455 31.823 0.093 0.000 0.992 619 V HN 0.231 nan 8.190 nan 0.000 0.428 620 P HA 0.475 nan 4.420 nan 0.000 0.279 620 P C -1.490 175.925 177.300 0.191 0.000 1.252 620 P CA 0.047 63.216 63.100 0.114 0.000 0.811 620 P CB 1.271 33.040 31.700 0.114 0.000 1.035 621 H N -0.917 118.210 119.070 0.094 0.000 2.981 621 H HA 0.854 5.339 4.556 -0.118 0.000 0.327 621 H C -1.981 173.374 175.328 0.044 0.000 1.342 621 H CA -1.071 55.045 56.048 0.114 0.000 1.123 621 H CB 0.959 30.828 29.762 0.179 0.000 1.851 621 H HN 0.672 nan 8.280 nan 0.000 0.531 622 A N 0.079 122.961 122.820 0.102 0.000 2.549 622 A HA 0.749 4.998 4.320 -0.117 0.000 0.291 622 A C 0.134 177.528 177.584 -0.316 0.000 1.034 622 A CA 0.052 52.021 52.037 -0.113 0.000 0.655 622 A CB 0.477 19.413 19.000 -0.108 0.000 1.299 622 A HN 2.128 nan 8.150 nan 0.000 0.427 623 G N 0.287 108.630 108.800 -0.762 0.000 2.178 623 G HA2 0.420 4.310 3.960 -0.117 0.000 0.147 623 G HA3 0.420 4.310 3.960 -0.117 0.000 0.147 623 G C -0.614 173.617 174.900 -1.115 0.000 1.245 623 G CA 0.581 44.588 45.100 -1.821 0.000 1.275 623 G HN 2.308 nan 8.290 nan 0.000 0.491 624 N N 1.243 119.569 118.700 -0.623 0.000 2.596 624 N HA 0.039 4.709 4.740 -0.117 0.000 0.274 624 N C -0.673 174.765 175.510 -0.119 0.000 1.258 624 N CA 1.590 54.499 53.050 -0.235 0.000 0.636 624 N CB -0.885 37.507 38.487 -0.158 0.000 0.928 624 N HN 1.391 nan 8.380 nan 0.000 0.540 625 D N -0.782 119.600 120.400 -0.031 0.000 4.288 625 D HA -0.093 4.477 4.640 -0.117 0.000 0.248 625 D C 0.539 176.822 176.300 -0.028 0.000 1.054 625 D CA 1.401 55.377 54.000 -0.039 0.000 1.179 625 D CB -0.749 40.031 40.800 -0.034 0.000 0.859 625 D HN 0.679 nan 8.370 nan 0.000 0.402 626 G N 3.023 111.542 108.800 -0.468 0.000 2.299 626 G HA2 0.143 4.033 3.960 -0.117 0.000 0.256 626 G HA3 0.143 4.033 3.960 -0.117 0.000 0.256 626 G C 0.500 175.036 174.900 -0.606 0.000 1.259 626 G CA -0.108 44.415 45.100 -0.962 0.000 0.943 626 G HN 0.424 nan 8.290 nan 0.000 0.479 627 K N 2.313 122.464 120.400 -0.415 0.000 2.228 627 K HA 0.205 4.455 4.320 -0.117 0.000 0.284 627 K C 1.237 177.672 176.600 -0.276 0.000 1.088 627 K CA 0.187 56.292 56.287 -0.302 0.000 0.941 627 K CB 0.191 32.513 32.500 -0.298 0.000 1.158 627 K HN 0.574 nan 8.250 nan 0.000 0.438 628 T N 0.555 114.998 114.554 -0.186 0.000 3.166 628 T HA 0.285 4.565 4.350 -0.117 0.000 0.182 628 T C 1.529 176.115 174.700 -0.191 0.000 0.810 628 T CA 0.288 62.332 62.100 -0.093 0.000 1.441 628 T CB -0.775 68.141 68.868 0.080 0.000 2.201 628 T HN 0.405 nan 8.240 nan 0.000 0.414 629 G N 0.745 109.452 108.800 -0.156 0.000 2.135 629 G HA2 -0.129 3.761 3.960 -0.117 0.000 0.169 629 G HA3 -0.129 3.761 3.960 -0.117 0.000 0.169 629 G C 1.057 175.267 174.900 -1.149 0.000 1.597 629 G CA 0.923 45.713 45.100 -0.517 0.000 0.996 629 G HN 0.820 nan 8.290 nan 0.000 0.373 630 E N -0.896 118.722 120.200 -0.970 0.000 2.055 630 E HA -0.223 4.057 4.350 -0.117 0.000 0.209 630 E C 2.584 178.968 176.600 -0.360 0.000 1.036 630 E CA 2.137 58.189 56.400 -0.580 0.000 0.849 630 E CB -0.638 28.949 29.700 -0.188 0.000 0.767 630 E HN 0.366 nan 8.360 nan 0.000 0.461 631 T N 1.440 115.831 114.554 -0.271 0.000 2.822 631 T HA -0.188 4.092 4.350 -0.117 0.000 0.270 631 T C 1.686 176.236 174.700 -0.250 0.000 1.064 631 T CA 1.128 63.096 62.100 -0.220 0.000 1.131 631 T CB -0.301 68.455 68.868 -0.187 0.000 0.858 631 T HN 0.192 nan 8.240 nan 0.000 0.483 632 L N 1.271 122.300 121.223 -0.324 0.000 2.017 632 L HA -0.037 4.233 4.340 -0.117 0.000 0.208 632 L C 2.379 179.100 176.870 -0.249 0.000 1.073 632 L CA 1.589 56.247 54.840 -0.303 0.000 0.745 632 L CB -0.847 41.015 42.059 -0.330 0.000 0.894 632 L HN 0.080 nan 8.230 nan 0.000 0.432 633 V N 0.058 119.800 119.914 -0.286 0.000 2.392 633 V HA -0.328 3.721 4.120 -0.117 0.000 0.249 633 V C 2.721 178.780 176.094 -0.059 0.000 1.059 633 V CA 2.193 64.380 62.300 -0.187 0.000 1.051 633 V CB -0.864 30.834 31.823 -0.208 0.000 0.658 633 V HN 0.519 nan 8.190 nan 0.000 0.455 634 K N 0.332 120.695 120.400 -0.061 0.000 1.985 634 K HA -0.187 4.063 4.320 -0.117 0.000 0.210 634 K C 2.188 178.690 176.600 -0.164 0.000 1.047 634 K CA 1.983 58.186 56.287 -0.140 0.000 0.932 634 K CB -0.414 31.878 32.500 -0.346 0.000 0.716 634 K HN 0.621 nan 8.250 nan 0.000 0.439 635 T N -1.585 112.875 114.554 -0.156 0.000 3.163 635 T HA 0.009 4.289 4.350 -0.117 0.000 0.260 635 T C 1.124 175.802 174.700 -0.037 0.000 1.156 635 T CA 1.165 63.204 62.100 -0.102 0.000 1.072 635 T CB -0.007 68.800 68.868 -0.100 0.000 0.937 635 T HN 0.115 nan 8.240 nan 0.000 0.528 636 T N 0.345 114.872 114.554 -0.046 0.000 2.969 636 T HA 0.359 4.638 4.350 -0.117 0.000 0.250 636 T C 1.319 176.026 174.700 0.013 0.000 1.021 636 T CA 0.049 62.135 62.100 -0.023 0.000 1.003 636 T CB 0.209 69.006 68.868 -0.118 0.000 1.040 636 T HN 0.311 nan 8.240 nan 0.000 0.492 637 L N 0.674 121.901 121.223 0.006 0.000 2.500 637 L HA 0.571 4.840 4.340 -0.117 0.000 0.219 637 L C 2.473 179.324 176.870 -0.031 0.000 1.057 637 L CA 0.703 55.516 54.840 -0.046 0.000 0.854 637 L CB -0.435 41.627 42.059 0.005 0.000 1.078 637 L HN 0.129 nan 8.230 nan 0.000 0.480 638 A N 1.181 124.124 122.820 0.206 0.000 1.903 638 A HA -0.165 4.084 4.320 -0.117 0.000 0.219 638 A C -0.130 177.476 177.584 0.036 0.000 1.191 638 A CA 2.340 54.551 52.037 0.290 0.000 0.638 638 A CB -2.152 16.907 19.000 0.099 0.000 0.823 638 A HN 0.424 nan 8.150 nan 0.000 0.451 639 P HA -0.200 nan 4.420 nan 0.000 0.220 639 P C 1.684 178.475 177.300 -0.849 0.000 1.144 639 P CA 1.625 64.479 63.100 -0.409 0.000 0.800 639 P CB -0.231 31.223 31.700 -0.409 0.000 0.772 640 M N -1.267 117.888 119.600 -0.742 0.000 2.080 640 M HA -0.175 4.235 4.480 -0.117 0.000 0.260 640 M C 1.278 177.153 176.300 -0.708 0.000 1.068 640 M CA 2.165 56.957 55.300 -0.848 0.000 1.109 640 M CB -0.963 31.104 32.600 -0.888 0.000 1.342 640 M HN -0.183 nan 8.290 nan 0.000 0.405 641 F N 0.217 119.973 119.950 -0.323 0.000 2.802 641 F HA 0.306 4.757 4.527 -0.125 0.000 0.300 641 F C 2.247 177.989 175.800 -0.097 0.000 1.168 641 F CA 0.139 58.001 58.000 -0.230 0.000 1.433 641 F CB -1.185 37.653 39.000 -0.270 0.000 1.115 641 F HN 0.270 nan 8.300 nan 0.000 0.582 642 A N 0.534 123.362 122.820 0.013 0.000 1.832 642 A HA -0.130 4.119 4.320 -0.117 0.000 0.214 642 A C 1.980 179.662 177.584 0.163 0.000 1.204 642 A CA 1.108 53.199 52.037 0.090 0.000 0.606 642 A CB -1.418 17.615 19.000 0.054 0.000 0.849 642 A HN 0.475 nan 8.150 nan 0.000 0.445 643 Y N -0.520 119.767 120.300 -0.021 0.000 2.173 643 Y HA -0.246 4.236 4.550 -0.114 0.000 0.282 643 Y C 2.124 178.012 175.900 -0.020 0.000 1.192 643 Y CA 0.835 58.910 58.100 -0.042 0.000 1.176 643 Y CB -0.161 38.245 38.460 -0.090 0.000 0.969 643 Y HN 0.146 nan 8.280 nan 0.000 0.519 644 R N 0.983 121.563 120.500 0.134 0.000 2.363 644 R HA -0.016 4.254 4.340 -0.117 0.000 0.236 644 R C 0.187 176.559 176.300 0.120 0.000 0.966 644 R CA -0.016 56.139 56.100 0.093 0.000 1.100 644 R CB -1.102 29.225 30.300 0.045 0.000 1.125 644 R HN 0.346 nan 8.270 nan 0.000 0.514 645 N N 0.762 119.545 118.700 0.138 0.000 2.696 645 N HA -0.210 4.460 4.740 -0.117 0.000 0.249 645 N C -0.595 175.029 175.510 0.191 0.000 1.090 645 N CA 0.743 53.885 53.050 0.154 0.000 0.716 645 N CB -0.828 37.737 38.487 0.129 0.000 1.020 645 N HN 0.312 nan 8.380 nan 0.000 0.548 646 M N 0.079 119.805 119.600 0.210 0.000 2.291 646 M HA 0.164 4.574 4.480 -0.117 0.000 0.324 646 M C 0.700 177.126 176.300 0.211 0.000 1.148 646 M CA -0.394 55.041 55.300 0.225 0.000 1.104 646 M CB 1.161 33.923 32.600 0.270 0.000 1.483 646 M HN 0.223 nan 8.290 nan 0.000 0.467 647 E N 1.142 121.408 120.200 0.111 0.000 2.175 647 E HA 0.391 4.671 4.350 -0.117 0.000 0.278 647 E C -1.580 174.930 176.600 -0.150 0.000 0.969 647 E CA -0.715 55.654 56.400 -0.051 0.000 0.796 647 E CB 1.349 30.917 29.700 -0.221 0.000 1.104 647 E HN 0.432 nan 8.360 nan 0.000 0.395 648 V N 6.094 125.896 119.914 -0.186 0.000 2.389 648 V HA 0.030 4.080 4.120 -0.117 0.000 0.264 648 V C 0.985 176.977 176.094 -0.171 0.000 1.049 648 V CA -0.237 61.966 62.300 -0.162 0.000 0.932 648 V CB 0.909 32.732 31.823 0.000 0.000 1.011 648 V HN 0.765 nan 8.190 nan 0.000 0.475 649 V N 4.108 123.931 119.914 -0.151 0.000 2.374 649 V HA 0.356 4.405 4.120 -0.117 0.000 0.241 649 V C 1.109 177.221 176.094 0.031 0.000 1.034 649 V CA 1.280 63.513 62.300 -0.113 0.000 1.037 649 V CB -0.407 31.300 31.823 -0.193 0.000 0.682 649 V HN 0.880 nan 8.190 nan 0.000 0.463 650 G N -1.835 107.010 108.800 0.076 0.000 2.733 650 G HA2 0.485 4.375 3.960 -0.117 0.000 0.297 650 G HA3 0.485 4.375 3.960 -0.117 0.000 0.297 650 G C -2.399 172.616 174.900 0.192 0.000 1.422 650 G CA -0.345 44.878 45.100 0.204 0.000 0.942 650 G HN 0.071 nan 8.290 nan 0.000 0.510 651 W N 3.650 124.993 121.300 0.072 0.000 2.785 651 W HA 0.709 5.307 4.660 -0.104 0.000 0.333 651 W C -1.280 175.306 176.519 0.112 0.000 1.062 651 W CA -1.217 56.168 57.345 0.067 0.000 1.233 651 W CB 2.238 31.737 29.460 0.065 0.000 1.413 651 W HN 0.483 nan 8.180 nan 0.000 0.489 652 M N 4.755 124.609 119.600 0.423 0.000 2.243 652 M HA 0.350 4.760 4.480 -0.117 0.000 0.324 652 M C -1.260 175.310 176.300 0.450 0.000 1.031 652 M CA 0.045 55.581 55.300 0.392 0.000 0.949 652 M CB 1.640 34.425 32.600 0.309 0.000 1.615 652 M HN 0.241 nan 8.290 nan 0.000 0.430 653 S N 4.654 120.582 115.700 0.379 0.000 2.577 653 S HA 0.387 4.787 4.470 -0.117 0.000 0.294 653 S C -1.681 173.095 174.600 0.295 0.000 1.161 653 S CA -0.310 58.079 58.200 0.315 0.000 1.143 653 S CB 0.224 63.544 63.200 0.199 0.000 0.991 653 S HN 0.616 nan 8.310 nan 0.000 0.475 654 Y N 4.327 124.733 120.300 0.176 0.000 2.345 654 Y HA 0.431 4.908 4.550 -0.122 0.000 0.331 654 Y C -0.332 175.692 175.900 0.207 0.000 0.959 654 Y CA -0.857 57.344 58.100 0.169 0.000 1.204 654 Y CB 0.637 39.186 38.460 0.148 0.000 1.135 654 Y HN 0.482 nan 8.280 nan 0.000 0.477 655 N N 7.588 126.179 118.700 -0.181 0.000 2.372 655 N HA 0.507 5.177 4.740 -0.117 0.000 0.291 655 N C -1.150 174.254 175.510 -0.176 0.000 1.024 655 N CA -0.473 52.528 53.050 -0.082 0.000 0.873 655 N CB 2.306 40.770 38.487 -0.038 0.000 1.206 655 N HN 0.634 nan 8.380 nan 0.000 0.486 656 I N -0.545 120.000 120.570 -0.041 0.000 2.545 656 I HA 0.640 4.740 4.170 -0.117 0.000 0.292 656 I C -0.823 175.313 176.117 0.030 0.000 1.040 656 I CA -0.994 60.287 61.300 -0.033 0.000 1.068 656 I CB 1.526 39.470 38.000 -0.093 0.000 1.251 656 I HN 0.222 nan 8.210 nan 0.000 0.424 657 L N 2.852 124.133 121.223 0.097 0.000 2.630 657 L HA 1.076 5.346 4.340 -0.117 0.000 0.249 657 L C -0.025 176.944 176.870 0.164 0.000 1.130 657 L CA -0.906 54.006 54.840 0.121 0.000 0.987 657 L CB 0.692 42.822 42.059 0.119 0.000 1.575 657 L HN 0.844 nan 8.230 nan 0.000 0.386 658 G N -0.540 108.361 108.800 0.168 0.000 4.193 658 G HA2 0.401 4.290 3.960 -0.117 0.000 0.238 658 G HA3 0.401 4.290 3.960 -0.117 0.000 0.238 658 G C -1.256 173.774 174.900 0.217 0.000 3.770 658 G CA 0.186 45.414 45.100 0.214 0.000 0.587 658 G HN 0.771 nan 8.290 nan 0.000 0.219 659 D N -0.847 119.688 120.400 0.224 0.000 2.697 659 D HA 0.415 4.984 4.640 -0.117 0.000 0.214 659 D C 1.190 177.591 176.300 0.168 0.000 1.252 659 D CA -0.565 53.550 54.000 0.193 0.000 1.090 659 D CB 0.749 41.689 40.800 0.233 0.000 1.203 659 D HN -0.043 nan 8.370 nan 0.000 0.626 660 Y N -0.012 120.368 120.300 0.133 0.000 2.439 660 Y HA 0.035 4.514 4.550 -0.118 0.000 0.292 660 Y C 1.720 177.673 175.900 0.089 0.000 1.130 660 Y CA 0.962 59.127 58.100 0.108 0.000 1.254 660 Y CB -0.235 38.302 38.460 0.128 0.000 1.000 660 Y HN 0.299 nan 8.280 nan 0.000 0.554 661 D N -0.633 119.917 120.400 0.250 0.000 2.091 661 D HA -0.094 4.475 4.640 -0.117 0.000 0.199 661 D C 2.503 178.883 176.300 0.133 0.000 0.980 661 D CA 1.559 55.660 54.000 0.168 0.000 0.831 661 D CB -0.585 40.307 40.800 0.153 0.000 0.987 661 D HN 0.245 nan 8.370 nan 0.000 0.460 662 G N 0.110 109.013 108.800 0.170 0.000 2.422 662 G HA2 -0.243 3.647 3.960 -0.117 0.000 0.218 662 G HA3 -0.243 3.647 3.960 -0.117 0.000 0.218 662 G C 1.739 176.652 174.900 0.022 0.000 1.140 662 G CA 0.715 45.941 45.100 0.211 0.000 0.775 662 G HN 0.268 nan 8.290 nan 0.000 0.545 663 K N -0.255 120.125 120.400 -0.033 0.000 2.025 663 K HA 0.013 4.263 4.320 -0.117 0.000 0.207 663 K C 2.584 179.064 176.600 -0.201 0.000 1.049 663 K CA 0.976 57.099 56.287 -0.273 0.000 0.933 663 K CB -0.221 32.176 32.500 -0.172 0.000 0.714 663 K HN 0.185 nan 8.250 nan 0.000 0.438 664 V N 1.630 121.510 119.914 -0.057 0.000 2.427 664 V HA -0.172 3.878 4.120 -0.117 0.000 0.248 664 V C 1.847 177.926 176.094 -0.026 0.000 1.051 664 V CA 1.395 63.685 62.300 -0.016 0.000 1.048 664 V CB -0.311 31.544 31.823 0.054 0.000 0.666 664 V HN 0.308 nan 8.190 nan 0.000 0.456 665 L N -0.107 121.106 121.223 -0.017 0.000 2.675 665 L HA -0.028 4.242 4.340 -0.117 0.000 0.238 665 L C 2.433 179.286 176.870 -0.030 0.000 1.155 665 L CA 0.453 55.291 54.840 -0.003 0.000 0.881 665 L CB -0.721 41.354 42.059 0.027 0.000 1.008 665 L HN 0.334 nan 8.230 nan 0.000 0.443 666 S N 0.657 116.304 115.700 -0.089 0.000 2.392 666 S HA -0.197 4.203 4.470 -0.117 0.000 0.225 666 S C 1.457 176.033 174.600 -0.041 0.000 1.041 666 S CA 1.319 59.457 58.200 -0.104 0.000 1.100 666 S CB -0.017 63.082 63.200 -0.167 0.000 1.029 666 S HN 0.513 nan 8.310 nan 0.000 0.424 667 A N 0.525 123.325 122.820 -0.033 0.000 2.307 667 A HA 0.339 4.589 4.320 -0.117 0.000 0.271 667 A C 1.327 178.912 177.584 0.001 0.000 1.188 667 A CA 0.625 52.656 52.037 -0.011 0.000 0.810 667 A CB -0.118 18.877 19.000 -0.008 0.000 1.123 667 A HN 0.677 nan 8.150 nan 0.000 0.509 668 R N -1.642 118.863 120.500 0.008 0.000 2.316 668 R HA 0.079 4.349 4.340 -0.117 0.000 0.201 668 R C 0.583 176.892 176.300 0.015 0.000 0.888 668 R CA 0.948 57.056 56.100 0.014 0.000 1.041 668 R CB -0.074 30.237 30.300 0.018 0.000 1.115 668 R HN 0.791 nan 8.270 nan 0.000 0.559 669 D N 0.577 120.986 120.400 0.014 0.000 2.144 669 D HA -0.105 4.465 4.640 -0.117 0.000 0.200 669 D C 1.202 177.514 176.300 0.020 0.000 0.978 669 D CA 0.998 55.009 54.000 0.017 0.000 0.833 669 D CB -0.001 40.809 40.800 0.016 0.000 0.961 669 D HN 0.182 nan 8.370 nan 0.000 0.470 670 N N 0.539 119.250 118.700 0.019 0.000 2.084 670 N HA -0.138 4.532 4.740 -0.117 0.000 0.190 670 N C 1.468 176.993 175.510 0.024 0.000 1.030 670 N CA 0.792 53.856 53.050 0.024 0.000 0.849 670 N CB -0.119 38.381 38.487 0.021 0.000 1.012 670 N HN 0.114 nan 8.380 nan 0.000 0.423 671 K N 1.238 121.650 120.400 0.019 0.000 2.211 671 K HA -0.070 4.179 4.320 -0.117 0.000 0.203 671 K C 1.546 178.155 176.600 0.015 0.000 1.050 671 K CA 0.748 57.045 56.287 0.017 0.000 0.945 671 K CB 0.069 32.578 32.500 0.015 0.000 0.732 671 K HN 0.243 nan 8.250 nan 0.000 0.451 672 E N 0.195 120.405 120.200 0.016 0.000 2.048 672 E HA -0.201 4.079 4.350 -0.117 0.000 0.202 672 E C 1.939 178.546 176.600 0.011 0.000 1.021 672 E CA 1.869 58.277 56.400 0.014 0.000 0.825 672 E CB -0.007 29.703 29.700 0.018 0.000 0.756 672 E HN 0.236 nan 8.360 nan 0.000 0.454 673 S N 0.260 115.970 115.700 0.017 0.000 2.359 673 S HA -0.208 4.192 4.470 -0.117 0.000 0.224 673 S C 1.886 176.492 174.600 0.011 0.000 1.035 673 S CA 1.575 59.786 58.200 0.018 0.000 1.018 673 S CB -0.146 63.072 63.200 0.029 0.000 0.876 673 S HN 0.137 nan 8.310 nan 0.000 0.448 674 K N 0.680 121.087 120.400 0.012 0.000 2.005 674 K HA 0.105 4.355 4.320 -0.117 0.000 0.206 674 K C 1.908 178.502 176.600 -0.009 0.000 1.044 674 K CA 0.747 57.037 56.287 0.005 0.000 0.942 674 K CB -0.405 32.105 32.500 0.016 0.000 0.727 674 K HN 0.059 nan 8.250 nan 0.000 0.439 675 V N 1.778 121.688 119.914 -0.007 0.000 2.568 675 V HA -0.238 3.812 4.120 -0.117 0.000 0.253 675 V C 2.147 178.226 176.094 -0.024 0.000 1.072 675 V CA 1.389 63.680 62.300 -0.015 0.000 1.084 675 V CB -0.377 31.442 31.823 -0.006 0.000 0.676 675 V HN 0.348 nan 8.190 nan 0.000 0.469 676 L N -0.185 121.027 121.223 -0.019 0.000 1.994 676 L HA -0.178 4.091 4.340 -0.117 0.000 0.208 676 L C 2.559 179.407 176.870 -0.037 0.000 1.071 676 L CA 2.116 56.941 54.840 -0.024 0.000 0.745 676 L CB -0.562 41.488 42.059 -0.015 0.000 0.892 676 L HN 0.399 nan 8.230 nan 0.000 0.431 677 S N -0.903 114.775 115.700 -0.037 0.000 2.442 677 S HA -0.172 4.228 4.470 -0.117 0.000 0.236 677 S C 1.580 176.138 174.600 -0.070 0.000 1.007 677 S CA 0.968 59.138 58.200 -0.049 0.000 0.965 677 S CB -0.164 63.010 63.200 -0.043 0.000 0.773 677 S HN 0.296 nan 8.310 nan 0.000 0.504 678 K N 0.313 120.673 120.400 -0.066 0.000 2.520 678 K HA 0.138 4.388 4.320 -0.117 0.000 0.205 678 K C 0.320 176.864 176.600 -0.093 0.000 1.035 678 K CA 0.167 56.404 56.287 -0.082 0.000 1.188 678 K CB 0.297 32.763 32.500 -0.058 0.000 0.894 678 K HN 0.092 nan 8.250 nan 0.000 0.497 679 D N -1.092 119.254 120.400 -0.090 0.000 2.259 679 D HA -0.038 4.532 4.640 -0.117 0.000 0.301 679 D C 1.226 177.469 176.300 -0.095 0.000 1.149 679 D CA 0.375 54.319 54.000 -0.093 0.000 1.012 679 D CB 0.224 40.986 40.800 -0.063 0.000 1.797 679 D HN -0.160 nan 8.370 nan 0.000 0.513 680 K N 1.230 121.587 120.400 -0.073 0.000 2.281 680 K HA -0.021 4.229 4.320 -0.117 0.000 0.203 680 K C 1.609 178.166 176.600 -0.072 0.000 1.046 680 K CA 0.917 57.168 56.287 -0.060 0.000 0.938 680 K CB -0.578 31.894 32.500 -0.046 0.000 0.737 680 K HN 0.039 nan 8.250 nan 0.000 0.458 681 V N 0.772 120.626 119.914 -0.101 0.000 2.223 681 V HA -0.355 3.695 4.120 -0.117 0.000 0.253 681 V C 2.229 178.253 176.094 -0.117 0.000 1.061 681 V CA 2.200 64.427 62.300 -0.122 0.000 1.035 681 V CB -0.640 31.072 31.823 -0.184 0.000 0.653 681 V HN 0.296 nan 8.190 nan 0.000 0.454 682 L N 0.123 121.255 121.223 -0.152 0.000 1.997 682 L HA -0.248 4.022 4.340 -0.117 0.000 0.216 682 L C 2.607 179.463 176.870 -0.025 0.000 1.074 682 L CA 2.440 57.215 54.840 -0.109 0.000 0.763 682 L CB -1.151 40.843 42.059 -0.108 0.000 0.890 682 L HN 0.587 nan 8.230 nan 0.000 0.434 683 E N -0.939 119.253 120.200 -0.013 0.000 2.085 683 E HA -0.272 4.008 4.350 -0.117 0.000 0.194 683 E C 1.850 178.452 176.600 0.004 0.000 0.994 683 E CA 1.243 57.653 56.400 0.016 0.000 0.801 683 E CB -0.361 29.346 29.700 0.013 0.000 0.743 683 E HN 0.332 nan 8.360 nan 0.000 0.453 684 K N -0.083 120.309 120.400 -0.014 0.000 2.611 684 K HA 0.068 4.317 4.320 -0.117 0.000 0.193 684 K C 1.371 177.965 176.600 -0.010 0.000 1.026 684 K CA 0.337 56.615 56.287 -0.014 0.000 1.063 684 K CB 0.117 32.603 32.500 -0.022 0.000 0.839 684 K HN 0.176 nan 8.250 nan 0.000 0.505 685 M N -1.278 118.319 119.600 -0.005 0.000 2.114 685 M HA 0.133 4.543 4.480 -0.117 0.000 0.325 685 M C 0.336 176.648 176.300 0.021 0.000 0.946 685 M CA 0.251 55.553 55.300 0.004 0.000 1.137 685 M CB 0.713 33.305 32.600 -0.014 0.000 2.041 685 M HN 0.039 nan 8.290 nan 0.000 0.692 686 L N -0.778 120.463 121.223 0.029 0.000 2.445 686 L HA 0.450 4.720 4.340 -0.117 0.000 0.207 686 L C 1.567 178.412 176.870 -0.043 0.000 1.053 686 L CA 1.064 55.931 54.840 0.045 0.000 0.841 686 L CB 0.264 42.408 42.059 0.143 0.000 1.074 686 L HN 0.607 nan 8.230 nan 0.000 0.479 687 G N -0.822 107.955 108.800 -0.038 0.000 2.232 687 G HA2 -0.281 3.608 3.960 -0.117 0.000 0.226 687 G HA3 -0.281 3.608 3.960 -0.117 0.000 0.226 687 G C 0.090 174.944 174.900 -0.075 0.000 0.996 687 G CA -0.343 44.697 45.100 -0.099 0.000 0.626 687 G HN 0.254 nan 8.290 nan 0.000 0.509 688 Y N 0.855 121.172 120.300 0.029 0.000 2.334 688 Y HA 0.601 5.080 4.550 -0.117 0.000 0.328 688 Y C 0.665 176.582 175.900 0.029 0.000 1.130 688 Y CA -0.484 57.635 58.100 0.031 0.000 1.163 688 Y CB 2.132 40.615 38.460 0.040 0.000 1.207 688 Y HN 0.054 nan 8.280 nan 0.000 0.471 689 S N 4.803 120.635 115.700 0.221 0.000 2.328 689 S HA 0.340 4.740 4.470 -0.117 0.000 0.204 689 S C -2.295 172.365 174.600 0.100 0.000 1.475 689 S CA -1.291 56.982 58.200 0.122 0.000 1.148 689 S CB -0.047 63.204 63.200 0.085 0.000 1.077 689 S HN 0.441 nan 8.310 nan 0.000 0.479 690 P HA 0.105 nan 4.420 nan 0.000 0.275 690 P C -0.756 176.621 177.300 0.129 0.000 1.270 690 P CA -0.506 62.648 63.100 0.090 0.000 0.791 690 P CB 0.356 32.115 31.700 0.098 0.000 1.089 691 Y N 0.516 120.848 120.300 0.052 0.000 2.531 691 Y HA 0.315 4.793 4.550 -0.121 0.000 0.347 691 Y C 0.097 176.060 175.900 0.105 0.000 1.024 691 Y CA 0.348 58.490 58.100 0.069 0.000 1.306 691 Y CB 0.041 38.538 38.460 0.063 0.000 1.149 691 Y HN 0.127 nan 8.280 nan 0.000 0.527 692 S N 7.217 122.705 115.700 -0.354 0.000 2.482 692 S HA 0.693 5.093 4.470 -0.117 0.000 0.303 692 S C -0.977 173.428 174.600 -0.325 0.000 1.091 692 S CA -0.781 57.301 58.200 -0.196 0.000 1.057 692 S CB 0.327 63.486 63.200 -0.068 0.000 1.031 692 S HN 0.631 nan 8.310 nan 0.000 0.485 693 I N 3.408 123.907 120.570 -0.118 0.000 2.418 693 I HA 0.355 4.455 4.170 -0.117 0.000 0.287 693 I C -0.496 175.668 176.117 0.078 0.000 1.008 693 I CA -0.629 60.648 61.300 -0.037 0.000 1.104 693 I CB 2.103 40.129 38.000 0.042 0.000 1.264 693 I HN 0.380 nan 8.210 nan 0.000 0.438 694 T N 5.330 119.912 114.554 0.047 0.000 2.842 694 T HA 0.354 4.634 4.350 -0.117 0.000 0.308 694 T C -0.496 174.237 174.700 0.055 0.000 1.041 694 T CA -0.374 61.759 62.100 0.054 0.000 0.964 694 T CB 1.125 69.992 68.868 -0.001 0.000 0.972 694 T HN 0.602 nan 8.240 nan 0.000 0.460 695 E N 3.111 123.355 120.200 0.074 0.000 2.343 695 E HA 0.675 4.955 4.350 -0.117 0.000 0.270 695 E C -1.292 175.223 176.600 -0.141 0.000 0.895 695 E CA -0.824 55.591 56.400 0.024 0.000 0.767 695 E CB 1.593 31.392 29.700 0.164 0.000 1.248 695 E HN 0.489 nan 8.360 nan 0.000 0.440 696 I N 2.903 123.387 120.570 -0.142 0.000 2.499 696 I HA 0.296 4.395 4.170 -0.117 0.000 0.288 696 I C -0.829 175.209 176.117 -0.132 0.000 1.048 696 I CA -0.766 60.432 61.300 -0.170 0.000 1.062 696 I CB 1.780 39.748 38.000 -0.054 0.000 1.238 696 I HN 0.269 nan 8.210 nan 0.000 0.426 697 Q N 4.576 124.279 119.800 -0.161 0.000 2.397 697 Q HA 0.377 4.646 4.340 -0.117 0.000 0.275 697 Q C -1.084 175.014 176.000 0.162 0.000 1.090 697 Q CA -0.869 54.947 55.803 0.022 0.000 0.809 697 Q CB 2.920 31.688 28.738 0.049 0.000 1.362 697 Q HN 0.582 nan 8.270 nan 0.000 0.431 698 Y N 1.233 121.579 120.300 0.077 0.000 2.578 698 Y HA 0.110 4.590 4.550 -0.116 0.000 0.339 698 Y C -0.561 175.477 175.900 0.229 0.000 1.231 698 Y CA 0.330 58.497 58.100 0.111 0.000 1.461 698 Y CB 0.415 38.915 38.460 0.067 0.000 1.323 698 Y HN 0.630 nan 8.280 nan 0.000 0.590 699 F N 8.297 128.009 119.950 -0.396 0.000 3.613 699 F HA 0.227 4.691 4.527 -0.105 0.000 0.422 699 F C -2.242 173.293 175.800 -0.442 0.000 1.068 699 F CA -1.428 56.374 58.000 -0.330 0.000 1.450 699 F CB 0.768 39.710 39.000 -0.097 0.000 2.555 699 F HN 0.266 nan 8.300 nan 0.000 0.763 700 P HA -0.183 nan 4.420 nan 0.000 0.219 700 P C 1.777 178.945 177.300 -0.220 0.000 1.146 700 P CA 1.704 64.482 63.100 -0.536 0.000 0.808 700 P CB 0.179 31.588 31.700 -0.485 0.000 0.779 701 S N -1.205 114.364 115.700 -0.218 0.000 2.507 701 S HA -0.048 4.351 4.470 -0.117 0.000 0.235 701 S C 1.694 176.328 174.600 0.057 0.000 0.988 701 S CA 0.525 58.670 58.200 -0.091 0.000 0.944 701 S CB -0.971 62.127 63.200 -0.171 0.000 0.762 701 S HN 0.067 nan 8.310 nan 0.000 0.526 702 L N 0.728 122.040 121.223 0.149 0.000 2.554 702 L HA 0.160 4.429 4.340 -0.117 0.000 0.225 702 L C 1.242 178.133 176.870 0.034 0.000 1.104 702 L CA 0.031 54.940 54.840 0.115 0.000 0.866 702 L CB -0.178 41.962 42.059 0.136 0.000 1.047 702 L HN 0.140 nan 8.230 nan 0.000 0.468 703 V N -0.183 119.743 119.914 0.020 0.000 0.690 703 V HA -0.532 3.518 4.120 -0.117 0.000 0.092 703 V C 1.537 177.652 176.094 0.035 0.000 0.781 703 V CA 1.922 64.232 62.300 0.017 0.000 3.099 703 V CB -1.160 30.651 31.823 -0.019 0.000 0.189 703 V HN 0.439 nan 8.190 nan 0.000 0.087 704 D N 0.867 121.268 120.400 0.001 0.000 2.219 704 D HA -0.091 4.478 4.640 -0.117 0.000 0.205 704 D C 1.346 177.650 176.300 0.006 0.000 0.970 704 D CA 1.269 55.269 54.000 0.000 0.000 0.851 704 D CB -0.355 40.391 40.800 -0.090 0.000 0.943 704 D HN 0.695 nan 8.370 nan 0.000 0.488 705 N N 0.782 119.471 118.700 -0.018 0.000 2.814 705 N HA -0.097 4.572 4.740 -0.117 0.000 0.304 705 N C -0.380 175.138 175.510 0.013 0.000 1.211 705 N CA -0.198 52.841 53.050 -0.018 0.000 1.158 705 N CB -0.216 38.243 38.487 -0.047 0.000 1.458 705 N HN 0.052 nan 8.380 nan 0.000 0.519 706 K N 1.107 121.544 120.400 0.061 0.000 2.561 706 K HA -0.061 4.188 4.320 -0.117 0.000 0.280 706 K C -0.685 175.969 176.600 0.089 0.000 0.975 706 K CA 0.799 57.144 56.287 0.097 0.000 1.024 706 K CB 0.527 33.122 32.500 0.159 0.000 0.883 706 K HN 0.211 nan 8.250 nan 0.000 0.496 707 T N 2.318 116.905 114.554 0.055 0.000 2.890 707 T HA 0.493 4.773 4.350 -0.117 0.000 0.295 707 T C -1.358 173.336 174.700 -0.009 0.000 0.993 707 T CA -0.616 61.471 62.100 -0.021 0.000 0.979 707 T CB 1.464 70.256 68.868 -0.127 0.000 0.967 707 T HN 0.636 nan 8.240 nan 0.000 0.441 708 A N 3.302 126.134 122.820 0.020 0.000 2.317 708 A HA 0.875 5.124 4.320 -0.117 0.000 0.327 708 A C -1.097 176.398 177.584 -0.148 0.000 1.178 708 A CA -0.542 51.532 52.037 0.062 0.000 0.817 708 A CB 0.519 19.623 19.000 0.173 0.000 1.189 708 A HN 0.789 nan 8.150 nan 0.000 0.489 709 F N 1.560 121.575 119.950 0.109 0.000 2.513 709 F HA 0.380 4.790 4.527 -0.194 0.000 0.358 709 F C -0.632 175.145 175.800 -0.039 0.000 1.118 709 F CA -0.200 57.820 58.000 0.033 0.000 1.037 709 F CB 1.962 41.020 39.000 0.097 0.000 1.276 709 F HN 0.567 nan 8.300 nan 0.000 0.446 710 D N 2.631 122.901 120.400 -0.218 0.000 2.433 710 D HA 0.535 5.104 4.640 -0.117 0.000 0.236 710 D C -1.466 174.653 176.300 -0.301 0.000 1.026 710 D CA -0.358 53.487 54.000 -0.259 0.000 0.884 710 D CB 2.489 43.083 40.800 -0.343 0.000 1.384 710 D HN 0.304 nan 8.370 nan 0.000 0.477 711 F N 1.123 120.856 119.950 -0.361 0.000 2.574 711 F HA 0.560 5.010 4.527 -0.129 0.000 0.313 711 F C -1.838 173.682 175.800 -0.467 0.000 1.130 711 F CA -0.653 57.106 58.000 -0.402 0.000 0.936 711 F CB 1.295 40.122 39.000 -0.288 0.000 1.219 711 F HN 0.134 nan 8.300 nan 0.000 0.445 712 V N 5.536 124.853 119.914 -0.995 0.000 2.409 712 V HA 0.271 4.320 4.120 -0.117 0.000 0.291 712 V C -0.671 174.947 176.094 -0.794 0.000 1.020 712 V CA -0.580 61.213 62.300 -0.845 0.000 0.848 712 V CB 1.470 32.859 31.823 -0.722 0.000 0.990 712 V HN 0.812 nan 8.190 nan 0.000 0.430 713 H N 5.932 124.568 119.070 -0.725 0.000 2.685 713 H HA 0.517 5.006 4.556 -0.113 0.000 0.286 713 H C -1.160 173.990 175.328 -0.296 0.000 1.102 713 H CA -0.661 55.066 56.048 -0.535 0.000 1.254 713 H CB 0.602 30.162 29.762 -0.337 0.000 1.397 713 H HN 0.660 nan 8.280 nan 0.000 0.473 714 F N 2.749 122.467 119.950 -0.387 0.000 2.520 714 F HA 0.468 4.919 4.527 -0.127 0.000 0.322 714 F C -1.026 174.598 175.800 -0.295 0.000 1.103 714 F CA -1.345 56.398 58.000 -0.428 0.000 0.926 714 F CB 1.134 39.730 39.000 -0.672 0.000 1.154 714 F HN 0.168 nan 8.300 nan 0.000 0.453 715 K N 2.428 122.752 120.400 -0.127 0.000 2.172 715 K HA 0.687 4.936 4.320 -0.117 0.000 0.276 715 K C 0.150 176.783 176.600 0.055 0.000 1.013 715 K CA -0.414 55.801 56.287 -0.120 0.000 0.913 715 K CB 1.289 33.705 32.500 -0.141 0.000 1.055 715 K HN 1.040 nan 8.250 nan 0.000 0.461 716 G N 2.465 111.301 108.800 0.061 0.000 2.940 716 G HA2 0.089 3.978 3.960 -0.117 0.000 0.164 716 G HA3 0.089 3.978 3.960 -0.117 0.000 0.164 716 G C 0.182 175.199 174.900 0.195 0.000 1.326 716 G CA -0.458 44.744 45.100 0.171 0.000 1.020 716 G HN 0.588 nan 8.290 nan 0.000 0.586 717 F N 0.323 120.300 119.950 0.045 0.000 2.024 717 F HA 0.015 4.471 4.527 -0.118 0.000 0.301 717 F C 2.052 177.862 175.800 0.017 0.000 1.256 717 F CA 1.365 59.386 58.000 0.035 0.000 1.205 717 F CB -0.663 38.358 39.000 0.035 0.000 0.943 717 F HN -0.005 nan 8.300 nan 0.000 0.529 718 L N 0.386 121.574 121.223 -0.060 0.000 2.855 718 L HA 0.196 4.466 4.340 -0.117 0.000 0.245 718 L C 1.125 177.941 176.870 -0.090 0.000 1.276 718 L CA 0.617 55.334 54.840 -0.205 0.000 1.118 718 L CB -0.826 41.149 42.059 -0.140 0.000 1.444 718 L HN 0.706 nan 8.230 nan 0.000 0.440 719 G N -0.794 107.970 108.800 -0.061 0.000 2.176 719 G HA2 -0.298 3.592 3.960 -0.117 0.000 0.253 719 G HA3 -0.298 3.592 3.960 -0.117 0.000 0.253 719 G C 0.361 175.228 174.900 -0.054 0.000 0.979 719 G CA -0.267 44.799 45.100 -0.057 0.000 0.641 719 G HN 0.284 nan 8.290 nan 0.000 0.530 720 K N 1.027 121.415 120.400 -0.019 0.000 2.419 720 K HA 0.459 4.708 4.320 -0.117 0.000 0.282 720 K C 0.815 177.345 176.600 -0.117 0.000 1.056 720 K CA -0.098 56.166 56.287 -0.038 0.000 1.035 720 K CB -0.211 32.297 32.500 0.012 0.000 0.921 720 K HN 0.374 nan 8.250 nan 0.000 0.472 721 L N 5.356 126.479 121.223 -0.167 0.000 2.375 721 L HA 0.435 4.705 4.340 -0.117 0.000 0.271 721 L C 0.378 177.085 176.870 -0.272 0.000 1.107 721 L CA -0.182 54.479 54.840 -0.299 0.000 0.806 721 L CB 0.787 42.638 42.059 -0.346 0.000 1.146 721 L HN 0.585 nan 8.230 nan 0.000 0.447 722 M N 1.927 121.236 119.600 -0.486 0.000 2.721 722 M HA 0.486 4.895 4.480 -0.117 0.000 0.271 722 M C -1.310 174.670 176.300 -0.534 0.000 1.259 722 M CA -0.730 54.267 55.300 -0.505 0.000 0.835 722 M CB 2.888 35.074 32.600 -0.691 0.000 1.689 722 M HN 0.370 nan 8.290 nan 0.000 0.470 723 K N 0.188 120.473 120.400 -0.192 0.000 2.409 723 K HA 0.809 5.059 4.320 -0.117 0.000 0.252 723 K C -1.868 174.871 176.600 0.231 0.000 1.036 723 K CA -0.704 55.520 56.287 -0.106 0.000 0.871 723 K CB 2.749 35.234 32.500 -0.025 0.000 1.374 723 K HN 0.556 nan 8.250 nan 0.000 0.459 724 F N 1.583 121.430 119.950 -0.171 0.000 2.630 724 F HA 0.416 4.909 4.527 -0.057 0.000 0.325 724 F C -1.831 173.959 175.800 -0.018 0.000 1.184 724 F CA -0.500 57.551 58.000 0.085 0.000 1.011 724 F CB 1.009 40.150 39.000 0.235 0.000 1.268 724 F HN 0.450 nan 8.300 nan 0.000 0.480 725 Y N 5.436 125.470 120.300 -0.442 0.000 2.659 725 Y HA 0.840 5.411 4.550 0.035 0.000 0.333 725 Y C -0.656 174.993 175.900 -0.419 0.000 1.064 725 Y CA -1.868 56.041 58.100 -0.318 0.000 1.141 725 Y CB 1.556 39.973 38.460 -0.073 0.000 1.316 725 Y HN 0.531 nan 8.280 nan 0.000 0.509 726 F N -1.825 118.091 119.950 -0.057 0.000 2.793 726 F HA 0.717 5.172 4.527 -0.121 0.000 0.316 726 F C -2.403 173.431 175.800 0.056 0.000 1.147 726 F CA -1.606 56.364 58.000 -0.049 0.000 0.930 726 F CB 0.774 39.735 39.000 -0.066 0.000 1.277 726 F HN 0.264 nan 8.300 nan 0.000 0.443 727 I N 2.509 123.221 120.570 0.238 0.000 2.499 727 I HA 0.196 4.296 4.170 -0.117 0.000 0.288 727 I C -1.534 174.689 176.117 0.177 0.000 1.048 727 I CA -0.473 60.843 61.300 0.026 0.000 1.062 727 I CB 2.181 40.093 38.000 -0.147 0.000 1.238 727 I HN 0.800 nan 8.210 nan 0.000 0.426 728 W N 7.378 128.646 121.300 -0.052 0.000 2.317 728 W HA 0.305 4.885 4.660 -0.132 0.000 0.327 728 W C -1.006 175.455 176.519 -0.097 0.000 1.036 728 W CA -0.188 57.156 57.345 -0.003 0.000 1.419 728 W CB 1.118 30.622 29.460 0.074 0.000 1.253 728 W HN 0.501 nan 8.180 nan 0.000 0.392 729 D N 5.205 125.346 120.400 -0.433 0.000 2.392 729 D HA 0.600 5.169 4.640 -0.117 0.000 0.228 729 D C -0.949 175.014 176.300 -0.563 0.000 1.074 729 D CA 0.015 53.772 54.000 -0.405 0.000 0.838 729 D CB 1.060 41.708 40.800 -0.253 0.000 1.067 729 D HN 0.392 nan 8.370 nan 0.000 0.511 730 A N 3.433 125.972 122.820 -0.468 0.000 2.566 730 A HA 0.459 4.709 4.320 -0.117 0.000 0.290 730 A C -1.449 176.064 177.584 -0.120 0.000 1.071 730 A CA -0.780 51.032 52.037 -0.374 0.000 0.658 730 A CB 0.785 19.387 19.000 -0.662 0.000 1.285 730 A HN 0.407 nan 8.150 nan 0.000 0.427 731 I N 1.861 122.404 120.570 -0.046 0.000 2.342 731 I HA 0.169 4.269 4.170 -0.117 0.000 0.291 731 I C 0.408 176.585 176.117 0.101 0.000 1.010 731 I CA -0.111 61.203 61.300 0.023 0.000 1.308 731 I CB 1.000 39.017 38.000 0.029 0.000 1.400 731 I HN 0.765 nan 8.210 nan 0.000 0.488 732 D N 5.114 125.583 120.400 0.116 0.000 2.108 732 D HA -0.187 4.382 4.640 -0.117 0.000 0.190 732 D C 2.145 178.528 176.300 0.139 0.000 0.995 732 D CA 2.093 56.185 54.000 0.153 0.000 0.834 732 D CB 0.107 40.983 40.800 0.128 0.000 0.967 732 D HN 0.713 nan 8.370 nan 0.000 0.446 733 A N 0.673 123.557 122.820 0.107 0.000 1.915 733 A HA -0.250 3.999 4.320 -0.117 0.000 0.220 733 A C 2.152 179.815 177.584 0.131 0.000 1.198 733 A CA 1.610 53.715 52.037 0.114 0.000 0.647 733 A CB -0.754 18.353 19.000 0.179 0.000 0.825 733 A HN 0.205 nan 8.150 nan 0.000 0.456 734 I N 0.035 120.707 120.570 0.170 0.000 2.315 734 I HA -0.155 3.944 4.170 -0.117 0.000 0.248 734 I C 2.554 178.741 176.117 0.116 0.000 1.117 734 I CA 1.455 62.843 61.300 0.146 0.000 1.404 734 I CB -1.010 37.082 38.000 0.153 0.000 1.071 734 I HN 0.341 nan 8.210 nan 0.000 0.419 735 V N -1.214 118.786 119.914 0.144 0.000 2.788 735 V HA 0.117 4.167 4.120 -0.117 0.000 0.251 735 V C 2.438 178.627 176.094 0.160 0.000 1.068 735 V CA 1.098 63.495 62.300 0.163 0.000 1.090 735 V CB -1.468 30.494 31.823 0.232 0.000 0.710 735 V HN 0.258 nan 8.190 nan 0.000 0.467 736 A N 0.712 123.624 122.820 0.153 0.000 1.903 736 A HA 0.327 4.576 4.320 -0.117 0.000 0.213 736 A C 2.459 179.998 177.584 -0.076 0.000 1.185 736 A CA 1.534 53.664 52.037 0.155 0.000 0.628 736 A CB -0.892 18.219 19.000 0.184 0.000 0.830 736 A HN 0.729 nan 8.150 nan 0.000 0.446 737 A N 0.910 123.682 122.820 -0.081 0.000 1.896 737 A HA -0.170 4.080 4.320 -0.117 0.000 0.220 737 A C 0.238 177.761 177.584 -0.101 0.000 1.206 737 A CA 2.321 54.279 52.037 -0.131 0.000 0.647 737 A CB -1.866 17.088 19.000 -0.078 0.000 0.828 737 A HN 0.479 nan 8.150 nan 0.000 0.455 738 P HA -0.080 nan 4.420 nan 0.000 0.219 738 P C 1.444 178.775 177.300 0.051 0.000 1.150 738 P CA 0.793 63.917 63.100 0.041 0.000 0.814 738 P CB -0.263 31.500 31.700 0.105 0.000 0.787 739 L N -1.081 120.186 121.223 0.072 0.000 2.131 739 L HA -0.147 4.123 4.340 -0.117 0.000 0.210 739 L C 2.219 179.067 176.870 -0.037 0.000 1.092 739 L CA 1.135 56.043 54.840 0.113 0.000 0.759 739 L CB -1.053 41.187 42.059 0.302 0.000 0.903 739 L HN -0.046 nan 8.230 nan 0.000 0.435 740 I N 0.100 120.578 120.570 -0.154 0.000 2.226 740 I HA -0.252 3.848 4.170 -0.117 0.000 0.245 740 I C 2.557 178.598 176.117 -0.126 0.000 1.100 740 I CA 1.424 62.609 61.300 -0.191 0.000 1.374 740 I CB -1.172 36.657 38.000 -0.285 0.000 1.057 740 I HN 0.234 nan 8.210 nan 0.000 0.413 741 L N 0.316 121.447 121.223 -0.153 0.000 1.976 741 L HA -0.230 4.039 4.340 -0.117 0.000 0.209 741 L C 2.383 179.242 176.870 -0.019 0.000 1.071 741 L CA 1.609 56.348 54.840 -0.169 0.000 0.746 741 L CB -1.050 40.863 42.059 -0.243 0.000 0.890 741 L HN 0.168 nan 8.230 nan 0.000 0.432 742 D N 0.692 121.099 120.400 0.011 0.000 2.160 742 D HA -0.238 4.331 4.640 -0.117 0.000 0.189 742 D C 2.196 178.489 176.300 -0.013 0.000 1.003 742 D CA 1.633 55.661 54.000 0.047 0.000 0.846 742 D CB -0.387 40.494 40.800 0.135 0.000 0.949 742 D HN 0.304 nan 8.370 nan 0.000 0.446 743 I N 0.960 121.410 120.570 -0.201 0.000 2.248 743 I HA -0.316 3.783 4.170 -0.117 0.000 0.248 743 I C 2.464 178.597 176.117 0.027 0.000 1.107 743 I CA 1.178 62.369 61.300 -0.181 0.000 1.373 743 I CB -0.246 37.684 38.000 -0.116 0.000 1.055 743 I HN -0.039 nan 8.210 nan 0.000 0.418 744 A N 1.026 123.865 122.820 0.031 0.000 1.851 744 A HA -0.224 4.025 4.320 -0.117 0.000 0.216 744 A C 2.416 180.056 177.584 0.093 0.000 1.195 744 A CA 1.686 53.774 52.037 0.084 0.000 0.622 744 A CB -0.637 18.431 19.000 0.114 0.000 0.831 744 A HN 0.307 nan 8.150 nan 0.000 0.444 745 R N -1.737 118.791 120.500 0.046 0.000 2.080 745 R HA -0.122 4.148 4.340 -0.117 0.000 0.236 745 R C 1.829 178.124 176.300 -0.008 0.000 1.137 745 R CA 1.706 57.779 56.100 -0.044 0.000 0.943 745 R CB -0.586 29.611 30.300 -0.173 0.000 0.846 745 R HN 0.512 nan 8.270 nan 0.000 0.431 746 F N 0.771 120.767 119.950 0.078 0.000 2.546 746 F HA -0.070 4.387 4.527 -0.117 0.000 0.298 746 F C 2.066 178.066 175.800 0.333 0.000 1.120 746 F CA 0.812 58.943 58.000 0.218 0.000 1.456 746 F CB -0.076 39.008 39.000 0.140 0.000 1.088 746 F HN 0.018 nan 8.300 nan 0.000 0.572 747 L N -1.312 120.116 121.223 0.342 0.000 2.249 747 L HA -0.111 4.159 4.340 -0.117 0.000 0.207 747 L C 2.220 179.233 176.870 0.239 0.000 1.090 747 L CA 0.322 55.327 54.840 0.274 0.000 0.802 747 L CB -0.210 41.958 42.059 0.182 0.000 0.947 747 L HN 0.134 nan 8.230 nan 0.000 0.453 748 L N -0.422 120.926 121.223 0.207 0.000 2.005 748 L HA -0.220 4.049 4.340 -0.117 0.000 0.207 748 L C 2.308 179.293 176.870 0.191 0.000 1.072 748 L CA 1.770 56.706 54.840 0.161 0.000 0.744 748 L CB -1.040 41.088 42.059 0.115 0.000 0.895 748 L HN 0.127 nan 8.230 nan 0.000 0.433 749 F N 0.753 120.749 119.950 0.077 0.000 2.043 749 F HA -0.338 4.119 4.527 -0.117 0.000 0.297 749 F C 2.358 178.170 175.800 0.020 0.000 1.118 749 F CA 2.200 60.197 58.000 -0.005 0.000 1.202 749 F CB -0.877 38.148 39.000 0.042 0.000 0.965 749 F HN 0.143 nan 8.300 nan 0.000 0.482 750 A N -0.402 122.515 122.820 0.162 0.000 2.024 750 A HA -0.255 3.995 4.320 -0.117 0.000 0.220 750 A C 2.315 179.900 177.584 0.002 0.000 1.164 750 A CA 1.944 54.045 52.037 0.106 0.000 0.643 750 A CB -0.872 18.430 19.000 0.503 0.000 0.806 750 A HN 0.553 nan 8.150 nan 0.000 0.451 751 K N -0.260 120.164 120.400 0.040 0.000 2.116 751 K HA -0.063 4.186 4.320 -0.117 0.000 0.203 751 K C 1.694 178.276 176.600 -0.029 0.000 1.052 751 K CA 1.081 57.383 56.287 0.025 0.000 0.952 751 K CB -0.076 32.461 32.500 0.061 0.000 0.729 751 K HN 0.329 nan 8.250 nan 0.000 0.446 752 K N 0.280 120.643 120.400 -0.062 0.000 2.283 752 K HA -0.053 4.197 4.320 -0.117 0.000 0.202 752 K C 1.177 177.684 176.600 -0.156 0.000 1.048 752 K CA 0.704 56.954 56.287 -0.062 0.000 0.948 752 K CB 0.212 32.725 32.500 0.020 0.000 0.742 752 K HN -0.011 nan 8.250 nan 0.000 0.458 753 K N -0.194 120.027 120.400 -0.299 0.000 2.387 753 K HA 0.097 4.346 4.320 -0.117 0.000 0.198 753 K C 0.922 177.407 176.600 -0.191 0.000 1.022 753 K CA 0.307 56.386 56.287 -0.348 0.000 1.128 753 K CB 0.670 32.759 32.500 -0.686 0.000 0.853 753 K HN 0.351 nan 8.250 nan 0.000 0.523 754 G N 0.889 109.624 108.800 -0.109 0.000 2.179 754 G HA2 -0.265 3.625 3.960 -0.117 0.000 0.260 754 G HA3 -0.265 3.625 3.960 -0.117 0.000 0.260 754 G C 0.231 175.121 174.900 -0.015 0.000 0.977 754 G CA 0.259 45.329 45.100 -0.049 0.000 0.641 754 G HN 0.138 nan 8.290 nan 0.000 0.533 755 V N 2.214 122.125 119.914 -0.006 0.000 2.458 755 V HA 0.351 4.400 4.120 -0.117 0.000 0.287 755 V C 0.983 177.120 176.094 0.071 0.000 1.009 755 V CA 1.181 63.522 62.300 0.069 0.000 1.091 755 V CB 0.248 32.175 31.823 0.175 0.000 0.960 755 V HN 0.753 nan 8.190 nan 0.000 0.476 756 K N 4.175 124.611 120.400 0.060 0.000 2.288 756 K HA 0.908 5.158 4.320 -0.117 0.000 0.234 756 K C 0.615 177.241 176.600 0.043 0.000 1.037 756 K CA -0.225 56.098 56.287 0.061 0.000 0.914 756 K CB 0.977 33.510 32.500 0.055 0.000 1.197 756 K HN 0.929 nan 8.250 nan 0.000 0.471 757 G N -0.323 108.509 108.800 0.053 0.000 2.682 757 G HA2 -0.251 3.639 3.960 -0.117 0.000 0.256 757 G HA3 -0.251 3.639 3.960 -0.117 0.000 0.256 757 G C -0.250 174.506 174.900 -0.240 0.000 1.333 757 G CA -0.339 44.765 45.100 0.006 0.000 0.904 757 G HN 0.609 nan 8.290 nan 0.000 0.569 758 V N -0.754 118.942 119.914 -0.363 0.000 2.928 758 V HA 0.257 4.307 4.120 -0.117 0.000 0.307 758 V C 1.281 177.209 176.094 -0.276 0.000 1.105 758 V CA 0.372 62.369 62.300 -0.506 0.000 1.223 758 V CB 1.240 32.907 31.823 -0.261 0.000 0.930 758 V HN 1.036 nan 8.190 nan 0.000 0.499 759 V N 4.835 124.583 119.914 -0.277 0.000 2.192 759 V HA 0.173 4.222 4.120 -0.117 0.000 0.264 759 V C 1.037 176.961 176.094 -0.282 0.000 1.155 759 V CA -0.512 61.630 62.300 -0.264 0.000 1.005 759 V CB 0.057 31.724 31.823 -0.262 0.000 1.201 759 V HN 0.921 nan 8.190 nan 0.000 0.468 760 K N 1.221 121.493 120.400 -0.214 0.000 2.218 760 K HA -0.196 4.054 4.320 -0.117 0.000 0.205 760 K C 1.601 178.102 176.600 -0.166 0.000 1.046 760 K CA 1.411 57.611 56.287 -0.146 0.000 0.933 760 K CB -0.003 32.444 32.500 -0.089 0.000 0.728 760 K HN 0.505 nan 8.250 nan 0.000 0.454 761 E N 0.059 120.055 120.200 -0.340 0.000 2.418 761 E HA 0.010 4.289 4.350 -0.117 0.000 0.197 761 E C 1.216 177.640 176.600 -0.292 0.000 1.026 761 E CA 0.653 56.847 56.400 -0.342 0.000 0.862 761 E CB -0.031 29.328 29.700 -0.568 0.000 0.799 761 E HN 0.275 nan 8.360 nan 0.000 0.518 762 M N -0.169 119.265 119.600 -0.278 0.000 2.628 762 M HA 0.145 4.555 4.480 -0.117 0.000 0.232 762 M C 1.711 178.209 176.300 0.329 0.000 1.128 762 M CA 0.126 55.448 55.300 0.036 0.000 1.040 762 M CB 0.105 32.738 32.600 0.055 0.000 1.608 762 M HN 0.148 nan 8.290 nan 0.000 0.507 763 A N 0.401 123.330 122.820 0.181 0.000 2.084 763 A HA -0.227 4.022 4.320 -0.117 0.000 0.221 763 A C 1.853 179.540 177.584 0.172 0.000 1.161 763 A CA 1.313 53.486 52.037 0.227 0.000 0.653 763 A CB -1.011 18.046 19.000 0.095 0.000 0.802 763 A HN 0.646 nan 8.150 nan 0.000 0.457 764 F N -0.766 119.123 119.950 -0.102 0.000 2.408 764 F HA -0.115 4.342 4.527 -0.117 0.000 0.300 764 F C 1.305 176.786 175.800 -0.531 0.000 1.090 764 F CA 1.244 59.053 58.000 -0.319 0.000 1.427 764 F CB -0.123 38.613 39.000 -0.440 0.000 1.070 764 F HN 0.222 nan 8.300 nan 0.000 0.549 765 F N -0.805 118.852 119.950 -0.490 0.000 2.789 765 F HA 0.191 4.648 4.527 -0.117 0.000 0.300 765 F C -0.045 175.056 175.800 -1.164 0.000 1.132 765 F CA 0.011 57.432 58.000 -0.966 0.000 1.404 765 F CB -0.217 38.091 39.000 -1.154 0.000 1.114 765 F HN -0.244 nan 8.300 nan 0.000 0.584 766 F N -0.232 119.640 119.950 -0.130 0.000 2.593 766 F HA 0.321 4.778 4.527 -0.117 0.000 0.320 766 F C 1.022 176.718 175.800 -0.174 0.000 1.060 766 F CA -1.263 56.636 58.000 -0.168 0.000 0.940 766 F CB 1.467 40.403 39.000 -0.108 0.000 1.268 766 F HN -0.328 nan 8.300 nan 0.000 0.475 767 K N -1.275 119.137 120.400 0.020 0.000 2.348 767 K HA 0.216 4.466 4.320 -0.117 0.000 0.194 767 K C 0.480 177.067 176.600 -0.021 0.000 1.052 767 K CA 0.359 56.618 56.287 -0.047 0.000 1.004 767 K CB 0.591 33.032 32.500 -0.097 0.000 0.873 767 K HN 0.328 nan 8.250 nan 0.000 0.523 768 S N 3.317 119.021 115.700 0.007 0.000 2.222 768 S HA 0.338 4.738 4.470 -0.117 0.000 0.173 768 S C -2.634 171.947 174.600 -0.032 0.000 1.466 768 S CA -1.811 56.378 58.200 -0.019 0.000 1.184 768 S CB 0.526 63.706 63.200 -0.034 0.000 1.168 768 S HN 0.159 nan 8.310 nan 0.000 0.475 769 P HA 0.256 nan 4.420 nan 0.000 0.285 769 P C -0.152 177.113 177.300 -0.059 0.000 1.259 769 P CA -0.500 62.583 63.100 -0.028 0.000 0.794 769 P CB 0.658 32.393 31.700 0.059 0.000 0.940 770 M N 1.250 120.789 119.600 -0.101 0.000 2.240 770 M HA 0.080 4.489 4.480 -0.117 0.000 0.333 770 M C 0.317 176.588 176.300 -0.048 0.000 1.110 770 M CA 0.437 55.700 55.300 -0.063 0.000 1.173 770 M CB -0.345 32.224 32.600 -0.052 0.000 1.458 770 M HN 0.383 nan 8.290 nan 0.000 0.458 771 D N 1.243 121.625 120.400 -0.029 0.000 2.697 771 D HA -0.146 4.424 4.640 -0.117 0.000 0.235 771 D C -0.288 176.000 176.300 -0.021 0.000 1.167 771 D CA 1.319 55.306 54.000 -0.022 0.000 0.656 771 D CB -0.766 40.019 40.800 -0.026 0.000 1.025 771 D HN 0.854 nan 8.370 nan 0.000 0.419 772 T N -1.468 113.076 114.554 -0.016 0.000 2.843 772 T HA 0.343 4.622 4.350 -0.117 0.000 0.337 772 T C 0.247 174.943 174.700 -0.005 0.000 1.754 772 T CA -0.115 61.979 62.100 -0.009 0.000 1.052 772 T CB 0.545 69.408 68.868 -0.008 0.000 1.588 772 T HN 0.029 nan 8.240 nan 0.000 0.493 773 N N 0.938 119.638 118.700 -0.001 0.000 2.282 773 N HA 0.170 4.840 4.740 -0.117 0.000 0.185 773 N C 0.239 175.752 175.510 0.005 0.000 1.099 773 N CA -0.130 52.919 53.050 -0.001 0.000 0.878 773 N CB 0.191 38.677 38.487 -0.002 0.000 0.993 773 N HN 0.339 nan 8.380 nan 0.000 0.481 774 V N 1.979 121.900 119.914 0.013 0.000 2.442 774 V HA -0.055 3.995 4.120 -0.117 0.000 0.272 774 V C 0.722 176.832 176.094 0.028 0.000 0.989 774 V CA 0.287 62.602 62.300 0.025 0.000 1.123 774 V CB -0.492 31.350 31.823 0.032 0.000 1.008 774 V HN 0.278 nan 8.190 nan 0.000 0.469 775 I N 2.293 122.876 120.570 0.023 0.000 3.039 775 I HA 0.089 4.189 4.170 -0.117 0.000 0.270 775 I C 1.416 177.548 176.117 0.025 0.000 1.150 775 I CA 0.027 61.332 61.300 0.009 0.000 1.448 775 I CB -0.941 37.050 38.000 -0.016 0.000 1.197 775 I HN 0.651 nan 8.210 nan 0.000 0.450 776 N N 2.131 120.862 118.700 0.051 0.000 2.036 776 N HA -0.154 4.516 4.740 -0.117 0.000 0.288 776 N C 1.008 176.606 175.510 0.146 0.000 1.293 776 N CA 0.715 53.827 53.050 0.103 0.000 0.808 776 N CB 0.966 39.531 38.487 0.130 0.000 1.040 776 N HN 0.133 nan 8.380 nan 0.000 0.489 777 T N 4.257 118.907 114.554 0.160 0.000 2.701 777 T HA -0.103 4.176 4.350 -0.117 0.000 0.263 777 T C 1.311 176.146 174.700 0.225 0.000 1.040 777 T CA 1.143 63.326 62.100 0.139 0.000 1.147 777 T CB -0.294 68.564 68.868 -0.016 0.000 0.865 777 T HN 0.637 nan 8.240 nan 0.000 0.426 778 H N 0.871 120.016 119.070 0.124 0.000 2.387 778 H HA -0.016 4.469 4.556 -0.118 0.000 0.299 778 H C 2.287 177.693 175.328 0.130 0.000 1.099 778 H CA 1.065 57.194 56.048 0.135 0.000 1.315 778 H CB -0.026 29.804 29.762 0.113 0.000 1.380 778 H HN 0.459 nan 8.280 nan 0.000 0.513 779 E N 0.929 121.281 120.200 0.254 0.000 2.150 779 E HA -0.135 4.145 4.350 -0.117 0.000 0.193 779 E C 2.159 178.827 176.600 0.113 0.000 0.985 779 E CA 0.566 57.051 56.400 0.141 0.000 0.814 779 E CB 0.133 29.899 29.700 0.109 0.000 0.752 779 E HN 0.592 nan 8.360 nan 0.000 0.466 780 Q N -0.625 119.273 119.800 0.164 0.000 2.245 780 Q HA -0.076 4.194 4.340 -0.117 0.000 0.201 780 Q C 1.800 177.854 176.000 0.089 0.000 0.955 780 Q CA 0.642 56.545 55.803 0.167 0.000 0.870 780 Q CB 0.012 28.903 28.738 0.256 0.000 0.945 780 Q HN 0.273 nan 8.270 nan 0.000 0.461 781 F N 0.315 120.162 119.950 -0.173 0.000 2.098 781 F HA -0.193 4.265 4.527 -0.115 0.000 0.294 781 F C 2.075 177.684 175.800 -0.318 0.000 1.107 781 F CA 0.767 58.419 58.000 -0.581 0.000 1.234 781 F CB 0.011 38.658 39.000 -0.589 0.000 1.002 781 F HN -0.217 nan 8.300 nan 0.000 0.472 782 V N 0.072 119.827 119.914 -0.265 0.000 2.332 782 V HA -0.319 3.730 4.120 -0.117 0.000 0.248 782 V C 2.292 178.244 176.094 -0.235 0.000 1.055 782 V CA 1.806 63.923 62.300 -0.305 0.000 1.038 782 V CB -0.523 31.241 31.823 -0.098 0.000 0.651 782 V HN 0.306 nan 8.190 nan 0.000 0.450 783 V N -0.451 119.396 119.914 -0.111 0.000 2.568 783 V HA -0.223 3.827 4.120 -0.117 0.000 0.253 783 V C 2.247 178.352 176.094 0.018 0.000 1.072 783 V CA 2.010 64.297 62.300 -0.021 0.000 1.084 783 V CB -0.467 31.362 31.823 0.010 0.000 0.676 783 V HN 0.541 nan 8.190 nan 0.000 0.469 784 L N -0.519 120.652 121.223 -0.086 0.000 2.270 784 L HA 0.010 4.280 4.340 -0.117 0.000 0.210 784 L C 2.207 179.183 176.870 0.176 0.000 1.104 784 L CA 1.693 56.556 54.840 0.039 0.000 0.804 784 L CB -0.521 41.455 42.059 -0.139 0.000 0.937 784 L HN 0.151 nan 8.230 nan 0.000 0.450 785 K N -0.173 120.077 120.400 -0.250 0.000 2.002 785 K HA -0.136 4.114 4.320 -0.117 0.000 0.209 785 K C 1.942 178.569 176.600 0.046 0.000 1.048 785 K CA 2.078 58.013 56.287 -0.587 0.000 0.930 785 K CB -0.132 31.753 32.500 -1.024 0.000 0.714 785 K HN 0.421 nan 8.250 nan 0.000 0.438 786 E N -0.530 119.701 120.200 0.052 0.000 2.107 786 E HA -0.204 4.076 4.350 -0.117 0.000 0.191 786 E C 1.796 178.547 176.600 0.251 0.000 0.982 786 E CA 0.859 57.347 56.400 0.147 0.000 0.809 786 E CB -0.163 29.582 29.700 0.076 0.000 0.756 786 E HN 0.408 nan 8.360 nan 0.000 0.459 787 W N 1.210 122.596 121.300 0.143 0.000 2.338 787 W HA -0.282 4.307 4.660 -0.117 0.000 0.304 787 W C 2.105 178.826 176.519 0.337 0.000 1.212 787 W CA 1.597 59.060 57.345 0.197 0.000 1.264 787 W CB -0.429 29.139 29.460 0.180 0.000 1.142 787 W HN 0.101 nan 8.180 nan 0.000 0.512 788 Y N 0.917 121.378 120.300 0.267 0.000 2.263 788 Y HA -0.125 4.355 4.550 -0.117 0.000 0.292 788 Y C 2.555 178.511 175.900 0.093 0.000 1.130 788 Y CA 2.374 60.565 58.100 0.151 0.000 1.179 788 Y CB -0.768 38.020 38.460 0.546 0.000 0.998 788 Y HN -0.135 nan 8.280 nan 0.000 0.532 789 S N 0.741 116.505 115.700 0.106 0.000 2.355 789 S HA -0.193 4.207 4.470 -0.117 0.000 0.222 789 S C 1.619 176.154 174.600 -0.109 0.000 1.031 789 S CA 1.423 59.590 58.200 -0.054 0.000 0.993 789 S CB -0.501 62.742 63.200 0.072 0.000 0.859 789 S HN 0.557 nan 8.310 nan 0.000 0.453 790 N N 1.795 120.461 118.700 -0.057 0.000 2.091 790 N HA -0.092 4.577 4.740 -0.117 0.000 0.193 790 N C 1.419 176.835 175.510 -0.157 0.000 1.021 790 N CA 1.162 54.164 53.050 -0.080 0.000 0.862 790 N CB -0.497 37.968 38.487 -0.037 0.000 1.018 790 N HN 0.364 nan 8.380 nan 0.000 0.429 791 L N -0.344 120.732 121.223 -0.245 0.000 2.446 791 L HA 0.100 4.369 4.340 -0.117 0.000 0.219 791 L C 1.082 177.811 176.870 -0.235 0.000 1.116 791 L CA 0.039 54.695 54.840 -0.307 0.000 0.844 791 L CB -0.143 41.589 42.059 -0.545 0.000 0.970 791 L HN 0.085 nan 8.230 nan 0.000 0.457 792 K N 0.000 120.234 120.400 -0.277 0.000 2.780 792 K HA 0.000 4.250 4.320 -0.117 0.000 0.191 792 K CA 0.000 56.127 56.287 -0.267 0.000 0.838 792 K CB 0.000 32.303 32.500 -0.329 0.000 1.064 792 K HN 0.000 nan 8.250 nan 0.000 0.543