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 1ei1_1_B DATA FIRST_RESID 402 DATA SEQUENCE SNSSDSSSIK VLKGLDAVRK RPGMYIGDTD DGTGLHHMVF EVVDNAIDEA DATA SEQUENCE LAGHCKEIIV TIHADNSVSV QDDGRGIPTG IHPEEGVSAA EVIMTVLHAG DATA SEQUENCE GKFDDNSYKV SGGLHGVGVS VVNALSQKLE LVIQREGKIH RQIYEHGVPQ DATA SEQUENCE APLAVTGETE KTGTMVRFWP SLETFTNVTE FEYEILAKRL RELSFLDSGV DATA SEQUENCE SIRLRDKRDG KEDHFHYEGG IKAFVEYLNK NKTPIHPNIF YFSTEKDGIG DATA SEQUENCE VEVALQWNDG FQENIYCFTN NIPQRDGGTH LAGFRAAMTR TLNAYMDKEG DATA SEQUENCE YSKKAKVSAT GDDAREGLIA VVSVKVPDPK FSSQTKDKLV SSEVKSAVEQ DATA SEQUENCE QMNELLAEYL LENPTDAKIV VGKIIDAARA REAARRAREM T 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 402 S HA 0.000 nan 4.470 nan 0.000 0.327 402 S C 0.000 174.600 174.600 -0.000 0.000 1.055 402 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 402 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 403 N N 1.820 120.520 118.700 -0.000 0.000 2.765 403 N HA 0.409 5.153 4.740 0.006 0.000 0.277 403 N C -1.048 174.461 175.510 -0.000 0.000 1.750 403 N CA 0.151 53.200 53.050 -0.000 0.000 0.827 403 N CB 1.384 39.870 38.487 -0.001 0.000 1.200 403 N HN 0.283 nan 8.380 nan 0.000 0.494 404 S N -0.204 115.496 115.700 -0.000 0.000 3.635 404 S HA -0.166 4.308 4.470 0.006 0.000 0.328 404 S C 0.871 175.471 174.600 -0.000 0.000 1.135 404 S CA 1.064 59.264 58.200 -0.000 0.000 0.942 404 S CB -1.606 61.593 63.200 -0.001 0.000 0.930 404 S HN 0.726 nan 8.310 nan 0.000 0.512 405 S N -0.949 114.751 115.700 -0.000 0.000 2.573 405 S HA 0.375 4.849 4.470 0.006 0.000 0.244 405 S C -0.049 174.551 174.600 0.000 0.000 0.984 405 S CA -0.418 57.782 58.200 0.000 0.000 1.001 405 S CB 0.262 63.462 63.200 -0.000 0.000 0.788 405 S HN 0.523 nan 8.310 nan 0.000 0.456 406 D N 2.419 122.820 120.400 0.000 0.000 2.354 406 D HA 0.163 4.807 4.640 0.006 0.000 0.238 406 D C 1.513 177.813 176.300 0.001 0.000 1.250 406 D CA 0.697 54.697 54.000 0.000 0.000 0.911 406 D CB 0.940 41.741 40.800 0.000 0.000 1.163 406 D HN 0.207 nan 8.370 nan 0.000 0.456 407 S N -0.385 115.315 115.700 0.001 0.000 2.419 407 S HA -0.149 4.325 4.470 0.006 0.000 0.233 407 S C 1.755 176.356 174.600 0.002 0.000 1.016 407 S CA 0.958 59.159 58.200 0.002 0.000 0.974 407 S CB -0.196 63.005 63.200 0.002 0.000 0.786 407 S HN 0.318 nan 8.310 nan 0.000 0.492 408 S N 1.986 117.687 115.700 0.001 0.000 2.555 408 S HA 0.029 4.503 4.470 0.006 0.000 0.230 408 S C 1.964 176.565 174.600 0.001 0.000 0.978 408 S CA 0.765 58.966 58.200 0.001 0.000 0.934 408 S CB -0.365 62.835 63.200 0.001 0.000 0.766 408 S HN 0.874 nan 8.310 nan 0.000 0.533 409 S N 0.756 116.457 115.700 0.001 0.000 2.527 409 S HA 0.157 4.631 4.470 0.006 0.000 0.222 409 S C 0.523 175.124 174.600 0.002 0.000 0.985 409 S CA -0.013 58.188 58.200 0.001 0.000 0.921 409 S CB -0.279 62.921 63.200 0.000 0.000 0.772 409 S HN 0.234 nan 8.310 nan 0.000 0.529 410 I N 3.120 123.691 120.570 0.002 0.000 2.281 410 I HA 0.400 4.573 4.170 0.006 0.000 0.293 410 I C 0.217 176.336 176.117 0.004 0.000 1.085 410 I CA -0.456 60.846 61.300 0.003 0.000 1.257 410 I CB 0.299 38.302 38.000 0.004 0.000 1.430 410 I HN 0.102 nan 8.210 nan 0.000 0.489 411 K N 5.944 126.347 120.400 0.005 0.000 2.201 411 K HA 0.420 4.744 4.320 0.006 0.000 0.278 411 K C -0.917 175.688 176.600 0.008 0.000 1.027 411 K CA -0.487 55.803 56.287 0.005 0.000 0.909 411 K CB 1.576 34.078 32.500 0.003 0.000 1.062 411 K HN 0.250 nan 8.250 nan 0.000 0.465 412 V N 6.113 126.032 119.914 0.009 0.000 2.370 412 V HA 0.346 4.469 4.120 0.006 0.000 0.279 412 V C 0.298 176.400 176.094 0.012 0.000 1.029 412 V CA -0.865 61.443 62.300 0.012 0.000 0.870 412 V CB 1.116 32.946 31.823 0.012 0.000 0.984 412 V HN 0.519 nan 8.190 nan 0.000 0.451 413 L N 5.892 127.125 121.223 0.016 0.000 2.261 413 L HA 0.488 4.832 4.340 0.006 0.000 0.289 413 L C 0.313 177.191 176.870 0.014 0.000 1.059 413 L CA -0.537 54.311 54.840 0.013 0.000 0.816 413 L CB 0.657 42.726 42.059 0.017 0.000 1.191 413 L HN 0.526 nan 8.230 nan 0.000 0.431 414 K N 2.103 122.508 120.400 0.008 0.000 2.090 414 K HA 0.571 4.895 4.320 0.006 0.000 0.250 414 K C 0.833 177.433 176.600 -0.001 0.000 1.004 414 K CA 0.259 56.551 56.287 0.008 0.000 0.919 414 K CB 1.388 33.893 32.500 0.009 0.000 1.045 414 K HN 0.699 nan 8.250 nan 0.000 0.471 415 G N 0.783 109.582 108.800 -0.001 0.000 2.622 415 G HA2 -0.313 3.651 3.960 0.006 0.000 0.307 415 G HA3 -0.313 3.651 3.960 0.006 0.000 0.307 415 G C 0.342 175.217 174.900 -0.043 0.000 1.226 415 G CA 0.158 45.249 45.100 -0.014 0.000 0.997 415 G HN 0.421 nan 8.290 nan 0.000 0.551 416 L N 2.113 123.305 121.223 -0.052 0.000 2.607 416 L HA 0.245 4.588 4.340 0.006 0.000 0.228 416 L C 2.245 179.069 176.870 -0.077 0.000 1.123 416 L CA 1.096 55.880 54.840 -0.094 0.000 0.890 416 L CB -0.656 41.352 42.059 -0.084 0.000 1.103 416 L HN 0.489 nan 8.230 nan 0.000 0.468 417 D N 0.901 121.275 120.400 -0.042 0.000 2.149 417 D HA -0.216 4.427 4.640 0.006 0.000 0.194 417 D C 2.147 178.429 176.300 -0.030 0.000 1.001 417 D CA 1.670 55.651 54.000 -0.032 0.000 0.849 417 D CB 0.244 41.033 40.800 -0.018 0.000 0.939 417 D HN 0.304 nan 8.370 nan 0.000 0.449 418 A N 0.489 123.295 122.820 -0.023 0.000 2.015 418 A HA -0.098 4.225 4.320 0.006 0.000 0.219 418 A C 2.363 179.961 177.584 0.023 0.000 1.163 418 A CA 1.445 53.494 52.037 0.019 0.000 0.646 418 A CB -0.500 18.537 19.000 0.062 0.000 0.806 418 A HN 0.235 nan 8.150 nan 0.000 0.448 419 V N -0.742 119.103 119.914 -0.115 0.000 2.649 419 V HA -0.078 4.045 4.120 0.006 0.000 0.248 419 V C 2.203 178.263 176.094 -0.057 0.000 1.054 419 V CA 1.843 64.036 62.300 -0.178 0.000 1.073 419 V CB -0.622 30.853 31.823 -0.580 0.000 0.699 419 V HN 0.557 nan 8.190 nan 0.000 0.463 420 R N -0.005 120.458 120.500 -0.062 0.000 2.075 420 R HA -0.128 4.216 4.340 0.006 0.000 0.232 420 R C 2.414 178.690 176.300 -0.040 0.000 1.126 420 R CA 1.745 57.815 56.100 -0.050 0.000 0.963 420 R CB -0.320 29.953 30.300 -0.045 0.000 0.858 420 R HN 0.444 nan 8.270 nan 0.000 0.435 421 K N 0.637 121.025 120.400 -0.020 0.000 2.026 421 K HA -0.089 4.235 4.320 0.006 0.000 0.208 421 K C 0.380 176.985 176.600 0.009 0.000 1.048 421 K CA 1.511 57.793 56.287 -0.007 0.000 0.929 421 K CB 0.332 32.835 32.500 0.005 0.000 0.713 421 K HN -0.122 nan 8.250 nan 0.000 0.439 422 R N -0.028 120.502 120.500 0.049 0.000 2.748 422 R HA 0.235 4.579 4.340 0.006 0.000 0.283 422 R C -2.315 174.063 176.300 0.131 0.000 1.507 422 R CA -1.913 54.230 56.100 0.072 0.000 1.666 422 R CB 0.581 30.933 30.300 0.086 0.000 1.237 422 R HN 0.157 nan 8.270 nan 0.000 0.633 423 P HA -0.126 nan 4.420 nan 0.000 0.218 423 P C 1.492 178.857 177.300 0.108 0.000 1.148 423 P CA 1.316 64.461 63.100 0.075 0.000 0.822 423 P CB 0.330 31.985 31.700 -0.075 0.000 0.784 424 G N 1.180 110.010 108.800 0.051 0.000 2.513 424 G HA2 -0.324 3.640 3.960 0.006 0.000 0.219 424 G HA3 -0.324 3.640 3.960 0.006 0.000 0.219 424 G C 1.377 176.283 174.900 0.010 0.000 1.160 424 G CA 1.625 46.743 45.100 0.031 0.000 0.767 424 G HN 0.394 nan 8.290 nan 0.000 0.571 425 M N -1.925 117.648 119.600 -0.044 0.000 2.630 425 M HA 0.276 4.759 4.480 0.006 0.000 0.254 425 M C 1.946 178.079 176.300 -0.278 0.000 1.092 425 M CA 1.171 56.358 55.300 -0.188 0.000 1.087 425 M CB -0.191 32.226 32.600 -0.304 0.000 1.453 425 M HN 0.266 nan 8.290 nan 0.000 0.509 426 Y N -0.352 119.954 120.300 0.009 0.000 2.472 426 Y HA 0.251 4.804 4.550 0.006 0.000 0.288 426 Y C 1.870 177.814 175.900 0.074 0.000 1.154 426 Y CA 0.078 58.191 58.100 0.023 0.000 1.238 426 Y CB 0.416 38.880 38.460 0.007 0.000 1.287 426 Y HN 0.124 nan 8.280 nan 0.000 0.524 427 I N -0.647 120.076 120.570 0.255 0.000 3.941 427 I HA 0.327 4.501 4.170 0.006 0.000 0.321 427 I C 1.076 177.299 176.117 0.177 0.000 1.284 427 I CA 0.989 62.447 61.300 0.264 0.000 1.226 427 I CB -0.180 38.004 38.000 0.306 0.000 1.045 427 I HN 0.323 nan 8.210 nan 0.000 0.420 428 G N 0.360 109.220 108.800 0.101 0.000 2.513 428 G HA2 -0.244 3.719 3.960 0.006 0.000 0.227 428 G HA3 -0.244 3.719 3.960 0.006 0.000 0.227 428 G C -0.517 174.427 174.900 0.073 0.000 1.176 428 G CA -0.001 45.129 45.100 0.050 0.000 0.967 428 G HN 0.225 nan 8.290 nan 0.000 0.587 429 D N 1.789 122.237 120.400 0.080 0.000 2.339 429 D HA 0.475 5.118 4.640 0.006 0.000 0.241 429 D C 1.852 178.244 176.300 0.154 0.000 1.183 429 D CA 0.687 54.740 54.000 0.088 0.000 0.859 429 D CB 0.799 41.642 40.800 0.071 0.000 1.067 429 D HN 0.690 nan 8.370 nan 0.000 0.484 430 T N -0.045 114.591 114.554 0.137 0.000 3.169 430 T HA -0.005 4.349 4.350 0.006 0.000 0.250 430 T C 0.910 175.727 174.700 0.196 0.000 1.111 430 T CA -0.005 62.217 62.100 0.203 0.000 1.010 430 T CB 0.516 69.344 68.868 -0.066 0.000 0.984 430 T HN 0.372 nan 8.240 nan 0.000 0.537 431 D N 1.535 122.014 120.400 0.131 0.000 2.856 431 D HA -0.089 4.555 4.640 0.006 0.000 0.283 431 D C 1.280 177.637 176.300 0.095 0.000 1.051 431 D CA 0.714 54.775 54.000 0.100 0.000 0.965 431 D CB 0.163 40.999 40.800 0.060 0.000 1.201 431 D HN 0.409 nan 8.370 nan 0.000 0.474 432 D N 0.190 120.642 120.400 0.088 0.000 2.392 432 D HA 0.008 4.652 4.640 0.006 0.000 0.228 432 D C 1.448 177.806 176.300 0.097 0.000 1.003 432 D CA 1.323 55.370 54.000 0.078 0.000 0.917 432 D CB -0.230 40.609 40.800 0.064 0.000 0.890 432 D HN 0.469 nan 8.370 nan 0.000 0.532 433 G N -0.096 108.776 108.800 0.120 0.000 2.199 433 G HA2 -0.394 3.569 3.960 0.006 0.000 0.254 433 G HA3 -0.394 3.569 3.960 0.006 0.000 0.254 433 G C 1.206 176.247 174.900 0.236 0.000 0.982 433 G CA 1.142 46.331 45.100 0.148 0.000 0.632 433 G HN 0.603 nan 8.290 nan 0.000 0.529 434 T N -1.830 112.835 114.554 0.185 0.000 2.896 434 T HA 0.247 4.601 4.350 0.006 0.000 0.263 434 T C 2.436 177.271 174.700 0.226 0.000 1.050 434 T CA 1.695 63.917 62.100 0.202 0.000 1.140 434 T CB -0.467 68.480 68.868 0.131 0.000 0.877 434 T HN 1.185 nan 8.240 nan 0.000 0.457 435 G N 1.083 110.010 108.800 0.212 0.000 2.484 435 G HA2 0.040 4.004 3.960 0.006 0.000 0.218 435 G HA3 0.040 4.004 3.960 0.006 0.000 0.218 435 G C 1.426 176.439 174.900 0.188 0.000 1.130 435 G CA 0.685 45.951 45.100 0.276 0.000 0.784 435 G HN 0.479 nan 8.290 nan 0.000 0.543 436 L N -0.188 120.997 121.223 -0.064 0.000 2.109 436 L HA 0.123 4.467 4.340 0.006 0.000 0.207 436 L C 2.449 179.117 176.870 -0.337 0.000 1.086 436 L CA 1.819 56.289 54.840 -0.615 0.000 0.760 436 L CB -0.440 41.178 42.059 -0.736 0.000 0.910 436 L HN 0.284 nan 8.230 nan 0.000 0.437 437 H N -2.822 116.203 119.070 -0.075 0.000 2.502 437 H HA -0.055 4.504 4.556 0.006 0.000 0.283 437 H C 1.680 176.819 175.328 -0.316 0.000 1.015 437 H CA 1.203 57.162 56.048 -0.148 0.000 1.298 437 H CB -0.019 29.674 29.762 -0.115 0.000 1.411 437 H HN 0.437 nan 8.280 nan 0.000 0.556 438 H N -0.057 119.035 119.070 0.036 0.000 2.521 438 H HA -0.044 4.516 4.556 0.007 0.000 0.286 438 H C 1.789 177.135 175.328 0.030 0.000 1.034 438 H CA 0.875 57.017 56.048 0.156 0.000 1.278 438 H CB 0.062 29.939 29.762 0.190 0.000 1.386 438 H HN 0.220 nan 8.280 nan 0.000 0.567 439 M N -0.882 118.678 119.600 -0.066 0.000 2.200 439 M HA -0.117 4.367 4.480 0.006 0.000 0.265 439 M C 2.093 178.214 176.300 -0.299 0.000 1.066 439 M CA 0.771 55.938 55.300 -0.221 0.000 1.127 439 M CB -0.371 32.157 32.600 -0.119 0.000 1.379 439 M HN 0.201 nan 8.290 nan 0.000 0.420 440 V N -0.164 119.693 119.914 -0.095 0.000 2.379 440 V HA -0.216 3.908 4.120 0.006 0.000 0.245 440 V C 2.204 178.249 176.094 -0.081 0.000 1.044 440 V CA 1.435 63.700 62.300 -0.059 0.000 1.036 440 V CB -0.840 30.788 31.823 -0.325 0.000 0.664 440 V HN 0.167 nan 8.190 nan 0.000 0.453 441 F N 0.508 120.421 119.950 -0.061 0.000 2.216 441 F HA -0.080 4.450 4.527 0.005 0.000 0.300 441 F C 2.510 178.159 175.800 -0.252 0.000 1.085 441 F CA 0.696 58.618 58.000 -0.131 0.000 1.326 441 F CB -0.927 38.030 39.000 -0.072 0.000 1.027 441 F HN 0.196 nan 8.300 nan 0.000 0.497 442 E N 0.256 120.324 120.200 -0.219 0.000 2.110 442 E HA -0.129 4.224 4.350 0.006 0.000 0.193 442 E C 2.529 179.032 176.600 -0.161 0.000 0.988 442 E CA 1.165 57.410 56.400 -0.258 0.000 0.804 442 E CB -0.475 29.047 29.700 -0.297 0.000 0.745 442 E HN 0.267 nan 8.360 nan 0.000 0.458 443 V N 0.702 120.529 119.914 -0.145 0.000 2.302 443 V HA -0.171 3.952 4.120 0.006 0.000 0.243 443 V C 2.593 178.669 176.094 -0.030 0.000 1.036 443 V CA 1.045 63.289 62.300 -0.093 0.000 1.020 443 V CB -0.598 31.183 31.823 -0.070 0.000 0.657 443 V HN 0.028 nan 8.190 nan 0.000 0.453 444 V N 0.598 120.522 119.914 0.018 0.000 2.282 444 V HA -0.326 3.798 4.120 0.006 0.000 0.249 444 V C 2.366 178.466 176.094 0.011 0.000 1.057 444 V CA 2.379 64.705 62.300 0.044 0.000 1.032 444 V CB -0.860 31.038 31.823 0.125 0.000 0.645 444 V HN 0.551 nan 8.190 nan 0.000 0.447 445 D N 0.284 120.680 120.400 -0.007 0.000 2.149 445 D HA -0.183 4.461 4.640 0.006 0.000 0.194 445 D C 2.017 178.282 176.300 -0.058 0.000 1.001 445 D CA 1.510 55.485 54.000 -0.041 0.000 0.849 445 D CB -0.460 40.300 40.800 -0.068 0.000 0.939 445 D HN 0.422 nan 8.370 nan 0.000 0.449 446 N N 0.354 119.014 118.700 -0.067 0.000 2.244 446 N HA -0.064 4.679 4.740 0.006 0.000 0.183 446 N C 1.657 177.163 175.510 -0.007 0.000 1.016 446 N CA 1.084 54.089 53.050 -0.077 0.000 0.866 446 N CB -0.275 38.163 38.487 -0.080 0.000 0.980 446 N HN 0.155 nan 8.380 nan 0.000 0.430 447 A N 0.964 123.789 122.820 0.009 0.000 1.897 447 A HA -0.014 4.310 4.320 0.006 0.000 0.215 447 A C 2.035 179.647 177.584 0.047 0.000 1.181 447 A CA 0.687 52.747 52.037 0.038 0.000 0.620 447 A CB -0.319 18.697 19.000 0.027 0.000 0.821 447 A HN 0.100 nan 8.150 nan 0.000 0.443 448 I N 0.589 121.171 120.570 0.021 0.000 2.361 448 I HA -0.179 3.995 4.170 0.006 0.000 0.251 448 I C 1.551 177.692 176.117 0.041 0.000 1.133 448 I CA 1.415 62.724 61.300 0.015 0.000 1.413 448 I CB -1.294 36.698 38.000 -0.014 0.000 1.073 448 I HN 0.270 nan 8.210 nan 0.000 0.424 449 D N 0.749 121.171 120.400 0.037 0.000 2.144 449 D HA -0.162 4.481 4.640 0.006 0.000 0.199 449 D C 2.116 178.594 176.300 0.296 0.000 0.984 449 D CA 0.905 54.949 54.000 0.073 0.000 0.834 449 D CB 0.031 40.735 40.800 -0.160 0.000 0.955 449 D HN 0.277 nan 8.370 nan 0.000 0.465 450 E N 0.380 120.753 120.200 0.287 0.000 2.106 450 E HA -0.066 4.287 4.350 0.006 0.000 0.192 450 E C 2.016 178.727 176.600 0.185 0.000 0.984 450 E CA 0.605 57.180 56.400 0.292 0.000 0.806 450 E CB -0.101 29.720 29.700 0.202 0.000 0.750 450 E HN 0.200 nan 8.360 nan 0.000 0.458 451 A N 1.014 123.903 122.820 0.114 0.000 1.898 451 A HA -0.107 4.216 4.320 0.006 0.000 0.216 451 A C 2.365 179.969 177.584 0.033 0.000 1.181 451 A CA 0.837 52.906 52.037 0.053 0.000 0.620 451 A CB -0.638 18.379 19.000 0.029 0.000 0.819 451 A HN 0.172 nan 8.150 nan 0.000 0.442 452 L N -0.665 120.596 121.223 0.062 0.000 2.012 452 L HA -0.190 4.154 4.340 0.006 0.000 0.210 452 L C 2.735 179.629 176.870 0.041 0.000 1.073 452 L CA 1.118 55.989 54.840 0.052 0.000 0.748 452 L CB -0.365 41.740 42.059 0.078 0.000 0.891 452 L HN 0.415 nan 8.230 nan 0.000 0.431 453 A N -0.223 122.649 122.820 0.086 0.000 2.258 453 A HA 0.211 4.534 4.320 0.006 0.000 0.206 453 A C 1.559 178.980 177.584 -0.271 0.000 1.222 453 A CA 0.672 52.715 52.037 0.010 0.000 0.822 453 A CB -1.007 18.070 19.000 0.129 0.000 0.804 453 A HN 0.576 nan 8.150 nan 0.000 0.483 454 G N -1.522 107.153 108.800 -0.208 0.000 2.221 454 G HA2 -0.318 3.646 3.960 0.006 0.000 0.265 454 G HA3 -0.318 3.646 3.960 0.006 0.000 0.265 454 G C 0.304 174.931 174.900 -0.454 0.000 1.041 454 G CA 1.080 46.007 45.100 -0.290 0.000 0.807 454 G HN 0.795 nan 8.290 nan 0.000 0.502 455 H N -1.807 117.260 119.070 -0.004 0.000 2.426 455 H HA 0.288 4.849 4.556 0.008 0.000 0.286 455 H C 1.889 177.216 175.328 -0.001 0.000 0.990 455 H CA 0.612 56.654 56.048 -0.011 0.000 1.237 455 H CB 0.482 30.227 29.762 -0.027 0.000 1.466 455 H HN 0.579 nan 8.280 nan 0.000 0.525 456 C N 2.061 121.433 119.300 0.121 0.000 2.415 456 C HA 0.310 4.774 4.460 0.006 0.000 0.369 456 C C 0.622 175.634 174.990 0.036 0.000 1.279 456 C CA -0.162 58.900 59.018 0.073 0.000 1.886 456 C CB -0.298 27.488 27.740 0.076 0.000 2.468 456 C HN 0.520 nan 8.230 nan 0.000 0.553 457 K N 2.487 122.901 120.400 0.024 0.000 2.438 457 K HA 0.274 4.598 4.320 0.006 0.000 0.206 457 K C -0.246 176.360 176.600 0.009 0.000 1.081 457 K CA 0.183 56.476 56.287 0.011 0.000 1.053 457 K CB 0.414 32.916 32.500 0.003 0.000 0.908 457 K HN 0.830 nan 8.250 nan 0.000 0.556 458 E N 1.146 121.351 120.200 0.009 0.000 2.311 458 E HA 0.329 4.682 4.350 0.006 0.000 0.281 458 E C -1.502 175.099 176.600 0.001 0.000 0.905 458 E CA -0.491 55.908 56.400 -0.002 0.000 0.778 458 E CB 1.273 30.957 29.700 -0.027 0.000 1.240 458 E HN -0.005 nan 8.360 nan 0.000 0.410 459 I N 5.396 125.968 120.570 0.004 0.000 2.533 459 I HA 0.448 4.622 4.170 0.006 0.000 0.290 459 I C -0.599 175.513 176.117 -0.007 0.000 1.056 459 I CA -0.859 60.444 61.300 0.005 0.000 1.057 459 I CB 1.889 39.901 38.000 0.020 0.000 1.240 459 I HN 0.479 nan 8.210 nan 0.000 0.423 460 I N 6.516 127.072 120.570 -0.023 0.000 2.410 460 I HA 0.381 4.554 4.170 0.006 0.000 0.286 460 I C -0.672 175.413 176.117 -0.053 0.000 1.009 460 I CA -0.827 60.445 61.300 -0.047 0.000 1.111 460 I CB 1.960 39.920 38.000 -0.066 0.000 1.262 460 I HN 0.165 nan 8.210 nan 0.000 0.443 461 V N 5.289 125.166 119.914 -0.062 0.000 2.398 461 V HA 0.474 4.597 4.120 0.006 0.000 0.286 461 V C 0.075 176.071 176.094 -0.163 0.000 1.026 461 V CA -0.171 62.069 62.300 -0.100 0.000 0.868 461 V CB 1.798 33.579 31.823 -0.071 0.000 0.982 461 V HN 0.729 nan 8.190 nan 0.000 0.443 462 T N 6.039 120.446 114.554 -0.246 0.000 2.848 462 T HA 0.604 4.957 4.350 0.006 0.000 0.285 462 T C -0.361 174.031 174.700 -0.514 0.000 0.995 462 T CA -0.277 61.596 62.100 -0.380 0.000 0.970 462 T CB 1.299 69.845 68.868 -0.537 0.000 0.976 462 T HN 0.382 nan 8.240 nan 0.000 0.441 463 I N 4.034 124.356 120.570 -0.415 0.000 2.315 463 I HA 0.312 4.486 4.170 0.006 0.000 0.291 463 I C 0.584 176.481 176.117 -0.366 0.000 1.006 463 I CA -0.855 60.229 61.300 -0.361 0.000 1.265 463 I CB 0.597 38.501 38.000 -0.159 0.000 1.387 463 I HN 0.514 nan 8.210 nan 0.000 0.475 464 H N 4.231 123.174 119.070 -0.212 0.000 2.495 464 H HA 0.269 4.828 4.556 0.005 0.000 0.350 464 H C 0.817 176.100 175.328 -0.074 0.000 1.202 464 H CA -0.411 55.551 56.048 -0.143 0.000 1.322 464 H CB 1.638 31.284 29.762 -0.195 0.000 1.544 464 H HN 0.727 nan 8.280 nan 0.000 0.565 465 A N 1.075 123.953 122.820 0.096 0.000 2.121 465 A HA -0.151 4.173 4.320 0.006 0.000 0.218 465 A C 1.263 178.897 177.584 0.082 0.000 1.154 465 A CA 1.419 53.497 52.037 0.069 0.000 0.679 465 A CB -0.349 18.686 19.000 0.060 0.000 0.795 465 A HN 0.725 nan 8.150 nan 0.000 0.458 466 D N -1.581 118.882 120.400 0.105 0.000 2.336 466 D HA 0.015 4.659 4.640 0.006 0.000 0.228 466 D C 0.126 176.508 176.300 0.136 0.000 1.120 466 D CA -0.180 53.903 54.000 0.139 0.000 0.839 466 D CB -1.049 39.883 40.800 0.220 0.000 0.932 466 D HN 0.188 nan 8.370 nan 0.000 0.509 467 N N 0.160 118.906 118.700 0.077 0.000 2.699 467 N HA -0.203 4.541 4.740 0.006 0.000 0.257 467 N C -1.445 174.054 175.510 -0.018 0.000 1.077 467 N CA 0.998 54.096 53.050 0.080 0.000 0.702 467 N CB -1.285 37.258 38.487 0.094 0.000 0.886 467 N HN 0.484 nan 8.380 nan 0.000 0.549 468 S N -1.829 113.718 115.700 -0.254 0.000 2.579 468 S HA 0.832 5.306 4.470 0.006 0.000 0.272 468 S C -0.698 173.488 174.600 -0.689 0.000 1.141 468 S CA -0.668 57.097 58.200 -0.725 0.000 0.843 468 S CB 2.533 64.768 63.200 -1.608 0.000 1.122 468 S HN 0.204 nan 8.310 nan 0.000 0.468 469 V N 1.976 121.252 119.914 -1.064 0.000 2.735 469 V HA 0.841 4.965 4.120 0.006 0.000 0.310 469 V C -0.256 175.477 176.094 -0.601 0.000 1.061 469 V CA -0.545 61.238 62.300 -0.861 0.000 0.913 469 V CB 2.018 33.105 31.823 -1.227 0.000 1.005 469 V HN 1.187 nan 8.190 nan 0.000 0.428 470 S N 2.696 118.238 115.700 -0.263 0.000 2.513 470 S HA 0.852 5.325 4.470 0.006 0.000 0.299 470 S C -1.026 173.530 174.600 -0.073 0.000 1.087 470 S CA -0.747 57.389 58.200 -0.106 0.000 1.012 470 S CB 1.916 65.148 63.200 0.052 0.000 1.044 470 S HN 0.468 nan 8.310 nan 0.000 0.485 471 V N 2.814 122.722 119.914 -0.011 0.000 2.409 471 V HA 0.506 4.630 4.120 0.006 0.000 0.290 471 V C -0.548 175.551 176.094 0.010 0.000 1.017 471 V CA -0.436 61.863 62.300 -0.002 0.000 0.841 471 V CB 1.047 32.884 31.823 0.023 0.000 1.003 471 V HN 0.977 nan 8.190 nan 0.000 0.426 472 Q N 4.008 123.807 119.800 -0.000 0.000 2.322 472 Q HA 0.598 4.942 4.340 0.006 0.000 0.265 472 Q C -0.890 175.114 176.000 0.005 0.000 0.985 472 Q CA -0.381 55.426 55.803 0.006 0.000 0.849 472 Q CB 1.785 30.523 28.738 -0.001 0.000 1.274 472 Q HN 0.940 nan 8.270 nan 0.000 0.449 473 D N 0.773 121.182 120.400 0.015 0.000 2.493 473 D HA 0.332 4.976 4.640 0.006 0.000 0.239 473 D C -0.705 175.608 176.300 0.022 0.000 1.049 473 D CA -0.724 53.288 54.000 0.020 0.000 1.008 473 D CB 1.114 41.933 40.800 0.031 0.000 1.398 473 D HN 0.501 nan 8.370 nan 0.000 0.513 474 D N -0.530 119.886 120.400 0.025 0.000 2.643 474 D HA 0.248 4.891 4.640 0.006 0.000 0.244 474 D C 0.866 177.191 176.300 0.041 0.000 1.257 474 D CA -0.617 53.398 54.000 0.026 0.000 0.831 474 D CB -0.038 40.772 40.800 0.016 0.000 1.043 474 D HN 0.465 nan 8.370 nan 0.000 0.488 475 G N 0.634 109.464 108.800 0.049 0.000 2.468 475 G HA2 0.039 4.003 3.960 0.006 0.000 0.264 475 G HA3 0.039 4.003 3.960 0.006 0.000 0.264 475 G C 0.885 175.786 174.900 0.001 0.000 1.460 475 G CA -0.715 44.422 45.100 0.061 0.000 1.060 475 G HN 0.120 nan 8.290 nan 0.000 0.543 476 R N -0.372 120.079 120.500 -0.082 0.000 2.235 476 R HA 0.247 4.591 4.340 0.006 0.000 0.213 476 R C 1.231 177.488 176.300 -0.072 0.000 1.059 476 R CA 0.704 56.719 56.100 -0.142 0.000 0.997 476 R CB -0.346 29.776 30.300 -0.297 0.000 0.884 476 R HN 0.947 nan 8.270 nan 0.000 0.462 477 G N 1.229 110.008 108.800 -0.034 0.000 2.777 477 G HA2 -0.226 3.738 3.960 0.006 0.000 0.686 477 G HA3 -0.226 3.738 3.960 0.006 0.000 0.686 477 G C -0.282 174.601 174.900 -0.028 0.000 1.177 477 G CA -0.941 44.150 45.100 -0.015 0.000 0.775 477 G HN 0.123 nan 8.290 nan 0.000 0.613 478 I N 2.952 123.514 120.570 -0.014 0.000 2.710 478 I HA 0.090 4.263 4.170 0.006 0.000 0.286 478 I C -1.488 174.599 176.117 -0.050 0.000 1.181 478 I CA -1.123 60.168 61.300 -0.014 0.000 1.430 478 I CB 0.694 38.692 38.000 -0.004 0.000 1.367 478 I HN 0.239 nan 8.210 nan 0.000 0.577 479 P HA -0.011 nan 4.420 nan 0.000 0.264 479 P C 0.510 177.768 177.300 -0.070 0.000 1.193 479 P CA 0.168 63.241 63.100 -0.045 0.000 0.763 479 P CB 0.544 32.246 31.700 0.004 0.000 0.810 480 T N -0.384 114.084 114.554 -0.143 0.000 3.015 480 T HA 0.180 4.534 4.350 0.006 0.000 0.250 480 T C 1.096 175.752 174.700 -0.073 0.000 1.057 480 T CA 0.018 61.999 62.100 -0.198 0.000 1.066 480 T CB -0.467 68.044 68.868 -0.595 0.000 0.959 480 T HN 0.391 nan 8.240 nan 0.000 0.488 481 G N 2.547 111.326 108.800 -0.034 0.000 2.554 481 G HA2 0.436 4.399 3.960 0.006 0.000 0.238 481 G HA3 0.436 4.399 3.960 0.006 0.000 0.238 481 G C 0.128 175.053 174.900 0.041 0.000 1.259 481 G CA -0.711 44.395 45.100 0.010 0.000 0.843 481 G HN 0.349 nan 8.290 nan 0.000 0.582 482 I N 1.573 122.170 120.570 0.045 0.000 2.826 482 I HA -0.077 4.096 4.170 0.006 0.000 0.295 482 I C 1.178 177.345 176.117 0.083 0.000 1.213 482 I CA 0.318 61.657 61.300 0.066 0.000 1.436 482 I CB -0.101 37.927 38.000 0.046 0.000 1.348 482 I HN 0.489 nan 8.210 nan 0.000 0.570 483 H N 9.393 128.475 119.070 0.021 0.000 2.848 483 H HA 0.074 4.634 4.556 0.006 0.000 0.317 483 H C -1.278 174.065 175.328 0.025 0.000 1.046 483 H CA -1.148 54.915 56.048 0.025 0.000 1.470 483 H CB 1.409 31.190 29.762 0.032 0.000 1.483 483 H HN 0.366 nan 8.280 nan 0.000 0.548 484 P HA -0.148 nan 4.420 nan 0.000 0.223 484 P C 0.884 178.135 177.300 -0.081 0.000 1.144 484 P CA 1.134 64.129 63.100 -0.174 0.000 0.783 484 P CB 0.558 32.129 31.700 -0.215 0.000 0.771 485 E N -1.036 119.152 120.200 -0.020 0.000 2.441 485 E HA 0.008 4.362 4.350 0.006 0.000 0.212 485 E C 1.665 178.380 176.600 0.191 0.000 0.840 485 E CA 0.215 56.683 56.400 0.113 0.000 1.143 485 E CB 0.579 30.362 29.700 0.137 0.000 1.153 485 E HN 0.135 nan 8.360 nan 0.000 0.539 486 E N -0.317 120.083 120.200 0.334 0.000 2.190 486 E HA 0.061 4.415 4.350 0.006 0.000 0.191 486 E C 1.300 177.971 176.600 0.119 0.000 0.978 486 E CA 0.981 57.492 56.400 0.186 0.000 0.839 486 E CB 0.677 30.438 29.700 0.102 0.000 0.787 486 E HN 0.355 nan 8.360 nan 0.000 0.473 487 G N 0.933 109.810 108.800 0.127 0.000 2.213 487 G HA2 -0.276 3.687 3.960 0.006 0.000 0.236 487 G HA3 -0.276 3.687 3.960 0.006 0.000 0.236 487 G C 0.531 175.476 174.900 0.075 0.000 0.991 487 G CA 0.455 45.604 45.100 0.081 0.000 0.629 487 G HN 0.253 nan 8.290 nan 0.000 0.517 488 V N -0.826 119.141 119.914 0.088 0.000 3.113 488 V HA 0.913 5.037 4.120 0.006 0.000 0.316 488 V C 0.896 177.043 176.094 0.089 0.000 1.125 488 V CA -0.256 62.087 62.300 0.071 0.000 1.026 488 V CB 1.317 33.173 31.823 0.056 0.000 1.080 488 V HN 1.503 nan 8.190 nan 0.000 0.444 489 S N 1.099 116.842 115.700 0.071 0.000 2.558 489 S HA 0.273 4.747 4.470 0.006 0.000 0.291 489 S C 1.382 176.026 174.600 0.073 0.000 1.306 489 S CA 0.146 58.387 58.200 0.069 0.000 1.056 489 S CB 0.742 63.971 63.200 0.048 0.000 0.836 489 S HN 1.915 nan 8.310 nan 0.000 0.504 490 A N 3.590 126.466 122.820 0.094 0.000 1.940 490 A HA 0.072 4.396 4.320 0.006 0.000 0.219 490 A C 2.460 180.059 177.584 0.026 0.000 1.176 490 A CA 1.875 53.969 52.037 0.095 0.000 0.631 490 A CB -1.626 17.466 19.000 0.153 0.000 0.814 490 A HN 1.456 nan 8.150 nan 0.000 0.446 491 A N -0.239 122.595 122.820 0.025 0.000 1.917 491 A HA -0.246 4.078 4.320 0.006 0.000 0.219 491 A C 2.049 179.671 177.584 0.064 0.000 1.182 491 A CA 2.015 54.070 52.037 0.030 0.000 0.633 491 A CB -0.558 18.459 19.000 0.028 0.000 0.819 491 A HN 0.715 nan 8.150 nan 0.000 0.448 492 E N -0.360 119.894 120.200 0.089 0.000 2.107 492 E HA -0.095 4.259 4.350 0.006 0.000 0.191 492 E C 1.813 178.442 176.600 0.049 0.000 0.982 492 E CA 1.156 57.640 56.400 0.140 0.000 0.809 492 E CB -0.118 29.664 29.700 0.136 0.000 0.756 492 E HN 0.317 nan 8.360 nan 0.000 0.459 493 V N 2.057 121.962 119.914 -0.015 0.000 2.287 493 V HA -0.277 3.846 4.120 0.006 0.000 0.248 493 V C 2.555 178.598 176.094 -0.085 0.000 1.053 493 V CA 2.002 64.247 62.300 -0.092 0.000 1.027 493 V CB -0.723 30.944 31.823 -0.260 0.000 0.646 493 V HN 0.541 nan 8.190 nan 0.000 0.447 494 I N -2.765 117.761 120.570 -0.073 0.000 2.756 494 I HA -0.136 4.037 4.170 0.006 0.000 0.262 494 I C 2.139 178.194 176.117 -0.104 0.000 1.225 494 I CA 1.707 62.963 61.300 -0.074 0.000 1.472 494 I CB -0.330 37.635 38.000 -0.058 0.000 1.094 494 I HN 0.129 nan 8.210 nan 0.000 0.454 495 M N 1.033 120.559 119.600 -0.123 0.000 2.486 495 M HA 0.086 4.569 4.480 0.006 0.000 0.264 495 M C 1.939 178.102 176.300 -0.228 0.000 1.125 495 M CA 1.585 56.739 55.300 -0.243 0.000 1.144 495 M CB -0.654 31.688 32.600 -0.431 0.000 1.353 495 M HN 0.573 nan 8.290 nan 0.000 0.466 496 T N -3.050 111.435 114.554 -0.116 0.000 3.044 496 T HA 0.337 4.691 4.350 0.006 0.000 0.260 496 T C 0.320 174.987 174.700 -0.055 0.000 1.019 496 T CA -0.191 61.869 62.100 -0.068 0.000 0.921 496 T CB 0.086 68.964 68.868 0.018 0.000 1.053 496 T HN -0.013 nan 8.240 nan 0.000 0.533 497 V N 2.238 122.117 119.914 -0.059 0.000 2.540 497 V HA 0.490 4.614 4.120 0.006 0.000 0.302 497 V C -0.222 175.849 176.094 -0.039 0.000 1.035 497 V CA -1.170 61.110 62.300 -0.034 0.000 0.873 497 V CB 1.965 33.781 31.823 -0.013 0.000 0.992 497 V HN 0.391 nan 8.190 nan 0.000 0.428 498 L N 4.780 125.980 121.223 -0.038 0.000 2.397 498 L HA 0.498 4.842 4.340 0.006 0.000 0.271 498 L C 0.724 177.628 176.870 0.056 0.000 1.148 498 L CA -0.275 54.512 54.840 -0.089 0.000 0.825 498 L CB 0.053 42.039 42.059 -0.122 0.000 1.117 498 L HN 0.766 nan 8.230 nan 0.000 0.456 499 H N 0.524 119.701 119.070 0.177 0.000 2.880 499 H HA -0.129 4.430 4.556 0.005 0.000 0.304 499 H C -0.364 175.203 175.328 0.398 0.000 1.259 499 H CA 0.609 56.856 56.048 0.331 0.000 1.153 499 H CB -1.120 28.769 29.762 0.212 0.000 1.395 499 H HN 0.688 nan 8.280 nan 0.000 0.420 500 A N 0.362 123.375 122.820 0.321 0.000 2.335 500 A HA 0.781 5.104 4.320 0.006 0.000 0.304 500 A C 0.599 178.219 177.584 0.059 0.000 1.118 500 A CA 0.201 52.376 52.037 0.229 0.000 0.757 500 A CB 2.056 21.092 19.000 0.060 0.000 1.188 500 A HN 0.820 nan 8.150 nan 0.000 0.460 501 G N -0.191 108.599 108.800 -0.017 0.000 2.387 501 G HA2 0.502 4.465 3.960 0.006 0.000 0.294 501 G HA3 0.502 4.465 3.960 0.006 0.000 0.294 501 G C 0.199 174.988 174.900 -0.185 0.000 1.509 501 G CA 0.201 45.175 45.100 -0.211 0.000 0.806 501 G HN 1.316 nan 8.290 nan 0.000 0.546 502 G N -0.915 107.839 108.800 -0.076 0.000 3.181 502 G HA2 0.250 4.214 3.960 0.006 0.000 0.219 502 G HA3 0.250 4.214 3.960 0.006 0.000 0.219 502 G C 0.706 175.637 174.900 0.052 0.000 1.182 502 G CA 0.135 45.271 45.100 0.060 0.000 0.791 502 G HN 0.445 nan 8.290 nan 0.000 0.537 503 K N 0.411 120.680 120.400 -0.218 0.000 2.681 503 K HA 0.282 4.606 4.320 0.006 0.000 0.211 503 K C -0.110 176.390 176.600 -0.166 0.000 1.075 503 K CA -0.433 55.738 56.287 -0.193 0.000 1.141 503 K CB 0.165 32.476 32.500 -0.316 0.000 0.896 503 K HN 0.164 nan 8.250 nan 0.000 0.470 504 F N 1.079 121.086 119.950 0.094 0.000 2.639 504 F HA 0.153 4.683 4.527 0.006 0.000 0.300 504 F C -0.123 175.721 175.800 0.073 0.000 1.109 504 F CA -0.861 57.189 58.000 0.083 0.000 1.335 504 F CB -0.196 38.855 39.000 0.085 0.000 1.014 504 F HN 0.141 nan 8.300 nan 0.000 0.537 505 D N -3.428 117.102 120.400 0.216 0.000 2.769 505 D HA 0.125 4.769 4.640 0.006 0.000 0.309 505 D C -0.725 175.654 176.300 0.132 0.000 1.315 505 D CA -0.690 53.402 54.000 0.154 0.000 0.780 505 D CB 0.199 41.081 40.800 0.137 0.000 1.312 505 D HN -0.162 nan 8.370 nan 0.000 0.437 506 D N -1.077 119.387 120.400 0.107 0.000 2.395 506 D HA 0.103 4.747 4.640 0.006 0.000 0.226 506 D C -0.009 176.345 176.300 0.090 0.000 1.146 506 D CA -0.267 53.796 54.000 0.104 0.000 0.830 506 D CB -0.336 40.513 40.800 0.081 0.000 0.958 506 D HN 0.234 nan 8.370 nan 0.000 0.501 507 N N 0.282 119.035 118.700 0.087 0.000 2.250 507 N HA -0.058 4.685 4.740 0.006 0.000 0.181 507 N C 1.143 176.668 175.510 0.025 0.000 1.017 507 N CA 0.831 53.914 53.050 0.056 0.000 0.866 507 N CB 0.221 38.741 38.487 0.055 0.000 0.985 507 N HN 0.149 nan 8.380 nan 0.000 0.429 508 S N -1.027 114.694 115.700 0.035 0.000 2.499 508 S HA 0.191 4.665 4.470 0.006 0.000 0.225 508 S C -0.346 174.089 174.600 -0.274 0.000 1.050 508 S CA 0.046 58.167 58.200 -0.132 0.000 0.928 508 S CB 0.413 63.541 63.200 -0.119 0.000 0.803 508 S HN 0.230 nan 8.310 nan 0.000 0.506 509 Y N 1.176 121.497 120.300 0.036 0.000 2.331 509 Y HA 0.457 5.013 4.550 0.009 0.000 0.326 509 Y C 0.812 176.733 175.900 0.036 0.000 1.020 509 Y CA -1.232 56.892 58.100 0.040 0.000 1.136 509 Y CB 1.222 39.696 38.460 0.024 0.000 1.157 509 Y HN -0.228 nan 8.280 nan 0.000 0.444 510 K N 1.305 121.804 120.400 0.165 0.000 2.025 510 K HA 0.064 4.387 4.320 0.006 0.000 0.207 510 K C -0.203 176.462 176.600 0.107 0.000 1.049 510 K CA 1.110 57.463 56.287 0.110 0.000 0.933 510 K CB 0.195 32.740 32.500 0.074 0.000 0.714 510 K HN 0.394 nan 8.250 nan 0.000 0.438 511 V N 0.846 120.830 119.914 0.117 0.000 2.686 511 V HA 0.241 4.364 4.120 0.006 0.000 0.306 511 V C -0.870 175.279 176.094 0.092 0.000 1.065 511 V CA -0.681 61.673 62.300 0.089 0.000 0.894 511 V CB 1.881 33.746 31.823 0.069 0.000 1.004 511 V HN 0.359 nan 8.190 nan 0.000 0.424 512 S N 2.025 117.755 115.700 0.049 0.000 2.547 512 S HA 0.592 5.066 4.470 0.006 0.000 0.270 512 S C 0.597 175.193 174.600 -0.008 0.000 1.150 512 S CA -0.026 58.166 58.200 -0.013 0.000 0.850 512 S CB 1.597 64.705 63.200 -0.155 0.000 1.118 512 S HN 1.004 nan 8.310 nan 0.000 0.461 513 G N 0.697 109.481 108.800 -0.027 0.000 2.421 513 G HA2 0.353 4.316 3.960 0.006 0.000 0.217 513 G HA3 0.353 4.316 3.960 0.006 0.000 0.217 513 G C 0.761 175.623 174.900 -0.062 0.000 1.143 513 G CA 0.237 45.338 45.100 0.001 0.000 0.784 513 G HN 1.220 nan 8.290 nan 0.000 0.541 514 G N -0.392 108.317 108.800 -0.151 0.000 2.491 514 G HA2 0.447 4.411 3.960 0.006 0.000 0.242 514 G HA3 0.447 4.411 3.960 0.006 0.000 0.242 514 G C 0.553 175.349 174.900 -0.175 0.000 1.266 514 G CA 0.326 45.304 45.100 -0.203 0.000 0.844 514 G HN 0.948 nan 8.290 nan 0.000 0.571 515 L N -2.171 118.945 121.223 -0.177 0.000 4.293 515 L HA 0.267 4.610 4.340 0.006 0.000 0.441 515 L C 1.238 178.174 176.870 0.110 0.000 0.914 515 L CA -0.169 54.628 54.840 -0.072 0.000 1.791 515 L CB -0.194 41.866 42.059 0.001 0.000 2.207 515 L HN 0.560 nan 8.230 nan 0.000 0.614 516 H N 1.759 120.923 119.070 0.158 0.000 2.502 516 H HA 0.273 4.832 4.556 0.006 0.000 0.283 516 H C 1.570 177.081 175.328 0.305 0.000 1.015 516 H CA 0.667 56.896 56.048 0.301 0.000 1.298 516 H CB 0.339 30.226 29.762 0.208 0.000 1.411 516 H HN 0.603 nan 8.280 nan 0.000 0.556 517 G N 0.922 109.778 108.800 0.092 0.000 2.198 517 G HA2 -0.315 3.648 3.960 0.006 0.000 0.260 517 G HA3 -0.315 3.648 3.960 0.006 0.000 0.260 517 G C 0.933 175.838 174.900 0.009 0.000 1.025 517 G CA 0.767 45.862 45.100 -0.009 0.000 0.769 517 G HN 0.554 nan 8.290 nan 0.000 0.507 518 V N -4.266 115.641 119.914 -0.011 0.000 3.426 518 V HA 0.577 4.700 4.120 0.006 0.000 0.271 518 V C 2.320 178.378 176.094 -0.060 0.000 1.530 518 V CA 1.332 63.581 62.300 -0.084 0.000 1.021 518 V CB -0.404 31.352 31.823 -0.112 0.000 0.824 518 V HN 1.016 nan 8.190 nan 0.000 0.432 519 G N 1.292 110.079 108.800 -0.022 0.000 2.631 519 G HA2 -0.302 3.662 3.960 0.006 0.000 0.219 519 G HA3 -0.302 3.662 3.960 0.006 0.000 0.219 519 G C 1.518 176.348 174.900 -0.115 0.000 1.214 519 G CA 1.926 46.997 45.100 -0.049 0.000 0.785 519 G HN 0.594 nan 8.290 nan 0.000 0.596 520 V N 1.438 121.269 119.914 -0.137 0.000 2.809 520 V HA -0.089 4.035 4.120 0.006 0.000 0.256 520 V C 3.084 179.065 176.094 -0.189 0.000 1.080 520 V CA 2.384 64.581 62.300 -0.172 0.000 1.102 520 V CB -0.149 31.584 31.823 -0.149 0.000 0.705 520 V HN 0.583 nan 8.190 nan 0.000 0.475 521 S N -1.174 114.422 115.700 -0.172 0.000 2.428 521 S HA -0.091 4.382 4.470 0.006 0.000 0.230 521 S C 1.841 176.326 174.600 -0.192 0.000 1.014 521 S CA 1.290 59.376 58.200 -0.191 0.000 0.957 521 S CB -0.013 63.084 63.200 -0.172 0.000 0.784 521 S HN 0.366 nan 8.310 nan 0.000 0.499 522 V N 1.839 121.645 119.914 -0.179 0.000 2.358 522 V HA -0.105 4.019 4.120 0.006 0.000 0.246 522 V C 2.598 178.627 176.094 -0.108 0.000 1.047 522 V CA 1.414 63.618 62.300 -0.161 0.000 1.035 522 V CB -0.702 31.070 31.823 -0.084 0.000 0.658 522 V HN 0.424 nan 8.190 nan 0.000 0.452 523 V N 0.845 120.665 119.914 -0.156 0.000 2.295 523 V HA -0.265 3.859 4.120 0.006 0.000 0.246 523 V C 2.408 178.411 176.094 -0.151 0.000 1.049 523 V CA 2.412 64.574 62.300 -0.229 0.000 1.024 523 V CB -0.980 30.561 31.823 -0.470 0.000 0.648 523 V HN 0.647 nan 8.190 nan 0.000 0.447 524 N N 0.843 119.443 118.700 -0.167 0.000 2.120 524 N HA -0.159 4.584 4.740 0.006 0.000 0.188 524 N C 1.751 177.229 175.510 -0.054 0.000 1.024 524 N CA 1.951 54.920 53.050 -0.136 0.000 0.852 524 N CB -0.381 37.933 38.487 -0.288 0.000 1.003 524 N HN 0.414 nan 8.380 nan 0.000 0.424 525 A N 0.038 122.817 122.820 -0.069 0.000 1.877 525 A HA -0.048 4.276 4.320 0.006 0.000 0.216 525 A C 1.564 179.186 177.584 0.064 0.000 1.186 525 A CA 1.020 53.044 52.037 -0.021 0.000 0.620 525 A CB -0.565 18.379 19.000 -0.094 0.000 0.822 525 A HN 0.299 nan 8.150 nan 0.000 0.443 526 L N 0.530 121.797 121.223 0.073 0.000 2.645 526 L HA 0.233 4.577 4.340 0.006 0.000 0.235 526 L C 0.229 177.269 176.870 0.283 0.000 1.150 526 L CA 0.391 55.330 54.840 0.165 0.000 0.911 526 L CB -0.992 41.193 42.059 0.209 0.000 1.077 526 L HN 0.094 nan 8.230 nan 0.000 0.438 527 S N -1.142 114.678 115.700 0.199 0.000 2.473 527 S HA 0.301 4.775 4.470 0.006 0.000 0.307 527 S C 0.990 175.565 174.600 -0.042 0.000 1.094 527 S CA -0.589 57.735 58.200 0.207 0.000 1.070 527 S CB 2.047 65.408 63.200 0.268 0.000 1.019 527 S HN 0.238 nan 8.310 nan 0.000 0.480 528 Q N 1.436 121.166 119.800 -0.116 0.000 2.170 528 Q HA 0.015 4.358 4.340 0.006 0.000 0.203 528 Q C 0.482 176.267 176.000 -0.357 0.000 0.976 528 Q CA 1.154 56.630 55.803 -0.545 0.000 0.858 528 Q CB 0.176 28.808 28.738 -0.176 0.000 0.907 528 Q HN 0.451 nan 8.270 nan 0.000 0.433 529 K N -0.185 120.182 120.400 -0.056 0.000 2.546 529 K HA 0.495 4.819 4.320 0.006 0.000 0.264 529 K C -2.223 174.602 176.600 0.375 0.000 0.937 529 K CA -0.533 55.735 56.287 -0.030 0.000 0.833 529 K CB 1.608 33.808 32.500 -0.500 0.000 1.378 529 K HN 0.027 nan 8.250 nan 0.000 0.432 530 L N 2.587 124.028 121.223 0.364 0.000 2.470 530 L HA 0.458 4.801 4.340 0.006 0.000 0.268 530 L C -1.353 175.798 176.870 0.468 0.000 0.964 530 L CA -0.332 54.803 54.840 0.492 0.000 0.839 530 L CB 1.843 44.083 42.059 0.301 0.000 1.276 530 L HN 0.780 nan 8.230 nan 0.000 0.403 531 E N 4.648 125.148 120.200 0.499 0.000 2.151 531 E HA 0.420 4.773 4.350 0.006 0.000 0.275 531 E C -1.869 174.885 176.600 0.256 0.000 0.936 531 E CA -0.836 55.768 56.400 0.341 0.000 0.777 531 E CB 1.989 31.905 29.700 0.360 0.000 1.108 531 E HN 0.531 nan 8.360 nan 0.000 0.401 532 L N 5.402 126.761 121.223 0.226 0.000 2.349 532 L HA 0.442 4.785 4.340 0.006 0.000 0.278 532 L C -1.789 175.163 176.870 0.138 0.000 0.996 532 L CA -0.684 54.267 54.840 0.186 0.000 0.825 532 L CB 1.727 43.935 42.059 0.249 0.000 1.243 532 L HN 0.342 nan 8.230 nan 0.000 0.412 533 V N 6.983 126.964 119.914 0.111 0.000 2.443 533 V HA 0.506 4.629 4.120 0.006 0.000 0.293 533 V C -0.174 175.981 176.094 0.101 0.000 1.021 533 V CA -0.335 62.025 62.300 0.100 0.000 0.848 533 V CB 1.574 33.441 31.823 0.074 0.000 0.998 533 V HN 0.628 nan 8.190 nan 0.000 0.424 534 I N 4.625 125.278 120.570 0.138 0.000 2.406 534 I HA 0.479 4.652 4.170 0.006 0.000 0.290 534 I C -0.235 176.020 176.117 0.230 0.000 0.999 534 I CA -0.469 60.909 61.300 0.130 0.000 1.124 534 I CB 1.947 39.977 38.000 0.050 0.000 1.289 534 I HN 0.542 nan 8.210 nan 0.000 0.441 535 Q N 6.890 126.777 119.800 0.145 0.000 2.333 535 Q HA 0.711 5.054 4.340 0.006 0.000 0.265 535 Q C -0.964 175.106 176.000 0.116 0.000 0.989 535 Q CA -0.814 55.074 55.803 0.142 0.000 0.842 535 Q CB 2.164 30.943 28.738 0.068 0.000 1.262 535 Q HN 0.636 nan 8.270 nan 0.000 0.451 536 R N 0.090 120.685 120.500 0.158 0.000 3.197 536 R HA 0.183 4.527 4.340 0.006 0.000 0.261 536 R C -1.149 175.231 176.300 0.134 0.000 1.015 536 R CA -0.841 55.314 56.100 0.091 0.000 0.949 536 R CB 0.444 30.758 30.300 0.022 0.000 1.256 536 R HN 0.545 nan 8.270 nan 0.000 0.514 537 E N 0.509 120.750 120.200 0.068 0.000 2.586 537 E HA -0.260 4.093 4.350 0.006 0.000 0.259 537 E C 0.734 177.372 176.600 0.063 0.000 1.107 537 E CA 1.181 57.617 56.400 0.061 0.000 0.754 537 E CB -1.468 28.271 29.700 0.065 0.000 1.335 537 E HN 1.277 nan 8.360 nan 0.000 0.411 538 G N -0.749 108.079 108.800 0.047 0.000 2.205 538 G HA2 -0.348 3.616 3.960 0.006 0.000 0.261 538 G HA3 -0.348 3.616 3.960 0.006 0.000 0.261 538 G C 0.171 175.069 174.900 -0.003 0.000 0.980 538 G CA 0.904 46.016 45.100 0.020 0.000 0.632 538 G HN 0.134 nan 8.290 nan 0.000 0.533 539 K N 0.030 120.432 120.400 0.002 0.000 2.267 539 K HA 0.723 5.047 4.320 0.006 0.000 0.246 539 K C 0.029 176.484 176.600 -0.242 0.000 0.954 539 K CA -0.940 55.247 56.287 -0.166 0.000 0.824 539 K CB 2.054 34.355 32.500 -0.331 0.000 1.167 539 K HN 0.226 nan 8.250 nan 0.000 0.431 540 I N 2.883 123.279 120.570 -0.291 0.000 2.359 540 I HA 0.220 4.394 4.170 0.006 0.000 0.294 540 I C 0.151 176.064 176.117 -0.341 0.000 0.987 540 I CA -0.549 60.650 61.300 -0.167 0.000 1.225 540 I CB 0.762 38.712 38.000 -0.082 0.000 1.366 540 I HN 0.277 nan 8.210 nan 0.000 0.466 541 H N 6.114 125.192 119.070 0.014 0.000 2.572 541 H HA 0.584 5.138 4.556 -0.004 0.000 0.359 541 H C -0.892 174.450 175.328 0.022 0.000 1.134 541 H CA -0.851 55.207 56.048 0.017 0.000 1.187 541 H CB 2.716 32.492 29.762 0.023 0.000 1.597 541 H HN 0.486 nan 8.280 nan 0.000 0.524 542 R N 1.525 122.093 120.500 0.113 0.000 2.725 542 R HA 0.316 4.660 4.340 0.006 0.000 0.277 542 R C -1.543 174.783 176.300 0.045 0.000 0.987 542 R CA -0.580 55.565 56.100 0.076 0.000 0.901 542 R CB 2.556 32.879 30.300 0.039 0.000 1.207 542 R HN 0.732 nan 8.270 nan 0.000 0.463 543 Q N 4.437 124.258 119.800 0.035 0.000 2.313 543 Q HA 0.303 4.646 4.340 0.006 0.000 0.260 543 Q C -1.454 174.482 176.000 -0.107 0.000 0.972 543 Q CA -0.740 55.019 55.803 -0.075 0.000 0.886 543 Q CB 1.582 30.262 28.738 -0.097 0.000 1.373 543 Q HN 0.455 nan 8.270 nan 0.000 0.416 544 I N 3.531 123.977 120.570 -0.206 0.000 2.385 544 I HA 0.399 4.573 4.170 0.006 0.000 0.294 544 I C -0.643 175.276 176.117 -0.329 0.000 0.988 544 I CA -0.343 60.873 61.300 -0.142 0.000 1.265 544 I CB 0.664 38.600 38.000 -0.106 0.000 1.388 544 I HN 0.613 nan 8.210 nan 0.000 0.480 545 Y N 3.110 123.417 120.300 0.010 0.000 2.499 545 Y HA 0.448 5.000 4.550 0.004 0.000 0.347 545 Y C 0.000 175.883 175.900 -0.029 0.000 0.987 545 Y CA -0.759 57.345 58.100 0.007 0.000 1.044 545 Y CB 1.943 40.423 38.460 0.033 0.000 1.245 545 Y HN 0.447 nan 8.280 nan 0.000 0.461 546 E N 1.690 121.970 120.200 0.133 0.000 2.373 546 E HA 0.271 4.625 4.350 0.006 0.000 0.251 546 E C -1.314 175.354 176.600 0.112 0.000 0.923 546 E CA -0.605 55.808 56.400 0.022 0.000 0.798 546 E CB 0.637 30.336 29.700 -0.002 0.000 1.303 546 E HN 0.803 nan 8.360 nan 0.000 0.412 547 H N 1.311 120.439 119.070 0.095 0.000 2.826 547 H HA -0.219 4.341 4.556 0.006 0.000 0.306 547 H C 1.096 176.461 175.328 0.061 0.000 1.235 547 H CA 0.876 56.965 56.048 0.068 0.000 1.150 547 H CB -1.097 28.690 29.762 0.042 0.000 1.409 547 H HN 1.009 nan 8.280 nan 0.000 0.420 548 G N -1.493 107.398 108.800 0.152 0.000 2.212 548 G HA2 -0.343 3.620 3.960 0.006 0.000 0.266 548 G HA3 -0.343 3.620 3.960 0.006 0.000 0.266 548 G C 0.278 175.302 174.900 0.206 0.000 0.978 548 G CA 0.278 45.435 45.100 0.095 0.000 0.632 548 G HN 0.590 nan 8.290 nan 0.000 0.537 549 V N 2.042 122.094 119.914 0.231 0.000 2.364 549 V HA 0.445 4.569 4.120 0.006 0.000 0.272 549 V C -1.743 174.465 176.094 0.191 0.000 1.036 549 V CA -1.767 60.648 62.300 0.190 0.000 0.880 549 V CB 1.449 33.338 31.823 0.111 0.000 0.991 549 V HN 0.089 nan 8.190 nan 0.000 0.460 550 P HA 0.109 nan 4.420 nan 0.000 0.267 550 P C 0.434 177.635 177.300 -0.165 0.000 1.205 550 P CA -0.022 62.940 63.100 -0.230 0.000 0.765 550 P CB 0.616 32.244 31.700 -0.119 0.000 0.828 551 Q N 1.642 121.301 119.800 -0.235 0.000 2.187 551 Q HA 0.146 4.490 4.340 0.006 0.000 0.199 551 Q C 0.684 176.617 176.000 -0.111 0.000 0.957 551 Q CA 0.990 56.712 55.803 -0.134 0.000 0.857 551 Q CB 0.066 28.726 28.738 -0.130 0.000 0.929 551 Q HN 0.574 nan 8.270 nan 0.000 0.453 552 A N 0.282 123.018 122.820 -0.140 0.000 2.599 552 A HA 0.627 4.951 4.320 0.006 0.000 0.290 552 A C -2.746 174.778 177.584 -0.100 0.000 1.101 552 A CA -1.299 50.683 52.037 -0.092 0.000 0.674 552 A CB 0.804 19.760 19.000 -0.074 0.000 1.277 552 A HN -0.126 nan 8.150 nan 0.000 0.419 553 P HA 0.366 nan 4.420 nan 0.000 0.272 553 P C -0.303 176.979 177.300 -0.029 0.000 1.223 553 P CA -0.372 62.709 63.100 -0.032 0.000 0.784 553 P CB 0.357 32.054 31.700 -0.005 0.000 0.923 554 L N 1.884 123.106 121.223 -0.003 0.000 2.601 554 L HA 0.245 4.589 4.340 0.006 0.000 0.277 554 L C -0.175 176.728 176.870 0.054 0.000 1.219 554 L CA 0.595 55.454 54.840 0.032 0.000 0.915 554 L CB -0.861 41.239 42.059 0.069 0.000 1.160 554 L HN 0.396 nan 8.230 nan 0.000 0.494 555 A N 4.988 127.837 122.820 0.048 0.000 2.337 555 A HA 0.653 4.976 4.320 0.006 0.000 0.329 555 A C -0.712 176.887 177.584 0.025 0.000 1.146 555 A CA -0.691 51.366 52.037 0.033 0.000 0.800 555 A CB 1.372 20.371 19.000 -0.001 0.000 1.220 555 A HN 0.521 nan 8.150 nan 0.000 0.472 556 V N 3.024 122.926 119.914 -0.021 0.000 2.356 556 V HA 0.142 4.265 4.120 0.006 0.000 0.258 556 V C 1.506 177.531 176.094 -0.114 0.000 1.065 556 V CA 0.874 63.082 62.300 -0.154 0.000 0.935 556 V CB 0.222 31.961 31.823 -0.139 0.000 1.061 556 V HN 1.117 nan 8.190 nan 0.000 0.484 557 T N 1.228 115.711 114.554 -0.117 0.000 3.067 557 T HA 0.398 4.752 4.350 0.006 0.000 0.257 557 T C 0.830 175.486 174.700 -0.072 0.000 1.105 557 T CA 0.557 62.614 62.100 -0.071 0.000 1.104 557 T CB 0.514 69.356 68.868 -0.044 0.000 0.925 557 T HN 0.860 nan 8.240 nan 0.000 0.498 558 G N -0.296 108.443 108.800 -0.101 0.000 2.494 558 G HA2 0.537 4.500 3.960 0.006 0.000 0.308 558 G HA3 0.537 4.500 3.960 0.006 0.000 0.308 558 G C -2.155 172.692 174.900 -0.088 0.000 1.263 558 G CA -0.890 44.165 45.100 -0.075 0.000 0.840 558 G HN 0.238 nan 8.290 nan 0.000 0.479 559 E N -0.862 119.302 120.200 -0.059 0.000 2.277 559 E HA 0.679 5.033 4.350 0.006 0.000 0.266 559 E C -1.186 175.394 176.600 -0.033 0.000 0.901 559 E CA -0.702 55.669 56.400 -0.049 0.000 0.782 559 E CB 2.573 32.253 29.700 -0.034 0.000 1.228 559 E HN 0.520 nan 8.360 nan 0.000 0.424 560 T N 0.321 114.861 114.554 -0.024 0.000 2.893 560 T HA 0.115 4.468 4.350 0.006 0.000 0.337 560 T C -0.700 173.999 174.700 -0.002 0.000 1.587 560 T CA -0.512 61.581 62.100 -0.011 0.000 1.066 560 T CB 1.323 70.187 68.868 -0.007 0.000 1.414 560 T HN 0.390 nan 8.240 nan 0.000 0.488 561 E N 1.204 121.404 120.200 -0.000 0.000 2.460 561 E HA 0.181 4.535 4.350 0.006 0.000 0.200 561 E C 0.173 176.777 176.600 0.007 0.000 1.011 561 E CA 0.199 56.601 56.400 0.003 0.000 0.912 561 E CB 0.422 30.122 29.700 -0.000 0.000 0.953 561 E HN 0.500 nan 8.360 nan 0.000 0.494 562 K N 1.435 121.839 120.400 0.008 0.000 2.219 562 K HA 0.192 4.516 4.320 0.006 0.000 0.258 562 K C 0.409 177.020 176.600 0.020 0.000 1.008 562 K CA 0.143 56.437 56.287 0.011 0.000 0.928 562 K CB 0.713 33.218 32.500 0.008 0.000 0.983 562 K HN -0.038 nan 8.250 nan 0.000 0.484 563 T N -1.742 112.824 114.554 0.019 0.000 2.907 563 T HA 0.814 5.167 4.350 0.006 0.000 0.292 563 T C -0.007 174.706 174.700 0.023 0.000 1.043 563 T CA -0.734 61.379 62.100 0.021 0.000 1.003 563 T CB 1.985 70.858 68.868 0.008 0.000 1.084 563 T HN 0.780 nan 8.240 nan 0.000 0.483 564 G N 0.412 109.228 108.800 0.026 0.000 2.336 564 G HA2 0.475 4.439 3.960 0.006 0.000 0.300 564 G HA3 0.475 4.439 3.960 0.006 0.000 0.300 564 G C -1.347 173.574 174.900 0.035 0.000 1.375 564 G CA -0.763 44.353 45.100 0.028 0.000 0.885 564 G HN 0.888 nan 8.290 nan 0.000 0.599 565 T N 1.283 115.858 114.554 0.034 0.000 2.921 565 T HA 0.649 5.003 4.350 0.006 0.000 0.297 565 T C -0.582 174.141 174.700 0.038 0.000 1.013 565 T CA -0.518 61.606 62.100 0.039 0.000 0.990 565 T CB 1.577 70.465 68.868 0.033 0.000 1.023 565 T HN 0.698 nan 8.240 nan 0.000 0.447 566 M N 4.202 123.831 119.600 0.048 0.000 2.197 566 M HA 0.592 5.076 4.480 0.006 0.000 0.301 566 M C -1.983 174.354 176.300 0.062 0.000 0.987 566 M CA -0.957 54.370 55.300 0.045 0.000 0.921 566 M CB 1.333 33.957 32.600 0.041 0.000 1.569 566 M HN 0.410 nan 8.290 nan 0.000 0.431 567 V N 6.024 125.976 119.914 0.063 0.000 2.487 567 V HA 0.613 4.736 4.120 0.006 0.000 0.298 567 V C -0.305 175.854 176.094 0.108 0.000 1.028 567 V CA -0.745 61.613 62.300 0.097 0.000 0.860 567 V CB 2.076 33.943 31.823 0.075 0.000 0.991 567 V HN 0.807 nan 8.190 nan 0.000 0.427 568 R N 4.915 125.475 120.500 0.099 0.000 2.439 568 R HA 0.608 4.952 4.340 0.006 0.000 0.310 568 R C -1.647 174.621 176.300 -0.053 0.000 0.955 568 R CA -0.388 55.643 56.100 -0.114 0.000 0.853 568 R CB 1.727 31.845 30.300 -0.304 0.000 1.171 568 R HN 0.689 nan 8.270 nan 0.000 0.449 569 F N 1.127 120.885 119.950 -0.319 0.000 2.563 569 F HA 0.668 5.198 4.527 0.005 0.000 0.316 569 F C -1.088 174.624 175.800 -0.148 0.000 1.076 569 F CA -1.165 56.803 58.000 -0.054 0.000 0.921 569 F CB 1.378 40.392 39.000 0.023 0.000 1.209 569 F HN 0.278 nan 8.300 nan 0.000 0.462 570 W N 4.027 125.379 121.300 0.086 0.000 2.363 570 W HA 0.285 4.948 4.660 0.004 0.000 0.314 570 W C -2.555 174.057 176.519 0.156 0.000 0.994 570 W CA -1.904 55.465 57.345 0.040 0.000 1.449 570 W CB 1.569 31.034 29.460 0.008 0.000 1.248 570 W HN 0.273 nan 8.180 nan 0.000 0.409 571 P HA -0.095 nan 4.420 nan 0.000 0.265 571 P C 0.168 177.680 177.300 0.353 0.000 1.187 571 P CA 0.528 63.857 63.100 0.381 0.000 0.766 571 P CB 1.257 33.031 31.700 0.123 0.000 0.820 572 S N 2.454 118.405 115.700 0.418 0.000 2.481 572 S HA 0.161 4.634 4.470 0.006 0.000 0.276 572 S C 1.488 176.279 174.600 0.319 0.000 1.247 572 S CA -0.665 57.726 58.200 0.319 0.000 1.053 572 S CB -0.537 62.854 63.200 0.318 0.000 0.925 572 S HN 0.305 nan 8.310 nan 0.000 0.491 573 L N 4.352 125.709 121.223 0.223 0.000 2.610 573 L HA 0.078 4.422 4.340 0.006 0.000 0.232 573 L C 2.001 178.934 176.870 0.105 0.000 1.149 573 L CA 0.618 55.561 54.840 0.172 0.000 0.872 573 L CB -0.292 41.839 42.059 0.119 0.000 0.992 573 L HN 0.710 nan 8.230 nan 0.000 0.447 574 E N -0.434 119.823 120.200 0.095 0.000 2.358 574 E HA -0.088 4.266 4.350 0.006 0.000 0.195 574 E C 1.603 178.178 176.600 -0.041 0.000 1.010 574 E CA 0.990 57.409 56.400 0.032 0.000 0.856 574 E CB 0.326 30.047 29.700 0.034 0.000 0.795 574 E HN 0.405 nan 8.360 nan 0.000 0.504 575 T N -0.163 114.329 114.554 -0.104 0.000 3.044 575 T HA 0.098 4.452 4.350 0.006 0.000 0.237 575 T C 0.216 174.649 174.700 -0.444 0.000 1.001 575 T CA 0.213 62.095 62.100 -0.363 0.000 1.160 575 T CB 0.069 68.543 68.868 -0.656 0.000 0.889 575 T HN -0.068 nan 8.240 nan 0.000 0.442 576 F N 3.129 123.097 119.950 0.030 0.000 2.411 576 F HA 0.478 5.009 4.527 0.005 0.000 0.350 576 F C 0.997 176.796 175.800 -0.002 0.000 1.114 576 F CA -0.907 57.096 58.000 0.006 0.000 1.135 576 F CB 0.765 39.752 39.000 -0.022 0.000 1.120 576 F HN 0.028 nan 8.300 nan 0.000 0.495 577 T N -0.927 113.716 114.554 0.148 0.000 2.910 577 T HA 0.467 4.820 4.350 0.006 0.000 0.287 577 T C 0.292 175.039 174.700 0.078 0.000 1.050 577 T CA -0.381 61.770 62.100 0.086 0.000 1.011 577 T CB 1.886 70.783 68.868 0.047 0.000 1.195 577 T HN 0.663 nan 8.240 nan 0.000 0.540 578 N N -0.383 118.348 118.700 0.052 0.000 3.797 578 N HA -0.236 4.507 4.740 0.006 0.000 0.211 578 N C -0.326 175.205 175.510 0.035 0.000 0.241 578 N CA 2.277 55.352 53.050 0.042 0.000 2.596 578 N CB -1.580 36.935 38.487 0.046 0.000 1.344 578 N HN 0.768 nan 8.380 nan 0.000 0.365 579 V N 1.589 121.526 119.914 0.039 0.000 2.356 579 V HA 0.319 4.442 4.120 0.006 0.000 0.258 579 V C 1.300 177.363 176.094 -0.051 0.000 1.065 579 V CA 0.674 62.980 62.300 0.010 0.000 0.935 579 V CB 0.460 32.305 31.823 0.038 0.000 1.061 579 V HN 0.738 nan 8.190 nan 0.000 0.484 580 T N 0.498 115.007 114.554 -0.075 0.000 3.044 580 T HA 0.334 4.687 4.350 0.006 0.000 0.260 580 T C 0.339 174.886 174.700 -0.255 0.000 1.019 580 T CA -0.174 61.850 62.100 -0.128 0.000 0.921 580 T CB 0.294 69.145 68.868 -0.029 0.000 1.053 580 T HN 0.585 nan 8.240 nan 0.000 0.533 581 E N 0.554 120.609 120.200 -0.242 0.000 2.256 581 E HA 0.548 4.901 4.350 0.006 0.000 0.267 581 E C -1.243 175.176 176.600 -0.302 0.000 0.892 581 E CA -1.036 55.221 56.400 -0.240 0.000 0.775 581 E CB 1.514 31.181 29.700 -0.054 0.000 1.207 581 E HN 0.181 nan 8.360 nan 0.000 0.420 582 F N 1.425 121.315 119.950 -0.099 0.000 2.459 582 F HA 0.110 4.641 4.527 0.007 0.000 0.346 582 F C 0.947 176.839 175.800 0.154 0.000 1.128 582 F CA 0.233 58.199 58.000 -0.057 0.000 1.268 582 F CB 0.538 39.447 39.000 -0.151 0.000 1.161 582 F HN 0.309 nan 8.300 nan 0.000 0.583 583 E N 1.956 122.506 120.200 0.584 0.000 2.165 583 E HA 0.077 4.431 4.350 0.006 0.000 0.266 583 E C -0.011 176.762 176.600 0.288 0.000 0.889 583 E CA -0.549 56.048 56.400 0.329 0.000 0.756 583 E CB 0.904 30.716 29.700 0.186 0.000 1.131 583 E HN 0.717 nan 8.360 nan 0.000 0.411 584 Y N 4.174 124.558 120.300 0.139 0.000 2.081 584 Y HA -0.304 4.249 4.550 0.006 0.000 0.280 584 Y C 2.032 178.004 175.900 0.121 0.000 1.163 584 Y CA 2.544 60.712 58.100 0.115 0.000 1.135 584 Y CB 0.231 38.742 38.460 0.084 0.000 0.970 584 Y HN 0.637 nan 8.280 nan 0.000 0.498 585 E N 0.479 120.875 120.200 0.326 0.000 2.118 585 E HA -0.196 4.157 4.350 0.006 0.000 0.195 585 E C 1.999 178.663 176.600 0.107 0.000 0.992 585 E CA 1.852 58.389 56.400 0.229 0.000 0.804 585 E CB -0.564 29.256 29.700 0.200 0.000 0.741 585 E HN 0.668 nan 8.360 nan 0.000 0.458 586 I N -0.064 120.536 120.570 0.049 0.000 2.286 586 I HA -0.256 3.917 4.170 0.006 0.000 0.248 586 I C 2.169 178.374 176.117 0.147 0.000 1.115 586 I CA 0.782 62.084 61.300 0.003 0.000 1.392 586 I CB -0.233 37.578 38.000 -0.315 0.000 1.065 586 I HN 0.155 nan 8.210 nan 0.000 0.418 587 L N 0.417 121.707 121.223 0.113 0.000 2.072 587 L HA -0.121 4.222 4.340 0.006 0.000 0.205 587 L C 2.924 179.830 176.870 0.060 0.000 1.079 587 L CA 1.167 56.106 54.840 0.166 0.000 0.752 587 L CB -0.775 41.274 42.059 -0.017 0.000 0.906 587 L HN 0.213 nan 8.230 nan 0.000 0.436 588 A N 0.474 123.256 122.820 -0.064 0.000 1.908 588 A HA -0.247 4.077 4.320 0.006 0.000 0.218 588 A C 2.327 179.789 177.584 -0.203 0.000 1.181 588 A CA 1.840 53.841 52.037 -0.061 0.000 0.627 588 A CB -0.378 18.694 19.000 0.119 0.000 0.818 588 A HN 0.315 nan 8.150 nan 0.000 0.445 589 K N -1.086 119.278 120.400 -0.060 0.000 2.009 589 K HA -0.139 4.185 4.320 0.006 0.000 0.210 589 K C 2.463 178.971 176.600 -0.154 0.000 1.049 589 K CA 1.343 57.590 56.287 -0.066 0.000 0.929 589 K CB -0.236 32.289 32.500 0.042 0.000 0.714 589 K HN 0.225 nan 8.250 nan 0.000 0.440 590 R N 1.248 121.671 120.500 -0.129 0.000 2.073 590 R HA -0.083 4.260 4.340 0.006 0.000 0.234 590 R C 2.281 178.414 176.300 -0.278 0.000 1.134 590 R CA 1.321 57.268 56.100 -0.255 0.000 0.952 590 R CB -0.596 29.341 30.300 -0.604 0.000 0.850 590 R HN 0.244 nan 8.270 nan 0.000 0.433 591 L N -0.169 120.907 121.223 -0.246 0.000 2.083 591 L HA -0.155 4.189 4.340 0.006 0.000 0.209 591 L C 2.851 179.391 176.870 -0.549 0.000 1.083 591 L CA 1.251 55.928 54.840 -0.272 0.000 0.752 591 L CB -0.478 41.523 42.059 -0.098 0.000 0.899 591 L HN 0.218 nan 8.230 nan 0.000 0.433 592 R N 0.767 120.718 120.500 -0.915 0.000 2.073 592 R HA -0.206 4.138 4.340 0.006 0.000 0.234 592 R C 2.311 178.205 176.300 -0.676 0.000 1.134 592 R CA 1.910 57.393 56.100 -1.028 0.000 0.952 592 R CB -0.115 29.598 30.300 -0.979 0.000 0.850 592 R HN 0.580 nan 8.270 nan 0.000 0.433 593 E N 0.143 120.002 120.200 -0.569 0.000 2.110 593 E HA -0.217 4.136 4.350 0.006 0.000 0.193 593 E C 1.937 178.163 176.600 -0.623 0.000 0.988 593 E CA 0.899 56.840 56.400 -0.765 0.000 0.804 593 E CB -0.354 29.043 29.700 -0.505 0.000 0.745 593 E HN 0.184 nan 8.360 nan 0.000 0.458 594 L N 1.639 122.610 121.223 -0.420 0.000 2.079 594 L HA -0.151 4.193 4.340 0.006 0.000 0.210 594 L C 2.636 179.347 176.870 -0.265 0.000 1.081 594 L CA 1.848 56.503 54.840 -0.307 0.000 0.752 594 L CB -1.039 40.896 42.059 -0.207 0.000 0.896 594 L HN 0.276 nan 8.230 nan 0.000 0.433 595 S N -1.372 114.161 115.700 -0.279 0.000 2.356 595 S HA -0.185 4.288 4.470 0.006 0.000 0.223 595 S C 2.053 176.503 174.600 -0.250 0.000 1.032 595 S CA 1.044 59.119 58.200 -0.208 0.000 1.005 595 S CB -0.325 62.783 63.200 -0.153 0.000 0.867 595 S HN 0.339 nan 8.310 nan 0.000 0.449 596 F N 1.213 120.922 119.950 -0.403 0.000 2.126 596 F HA 0.003 4.534 4.527 0.006 0.000 0.299 596 F C 1.932 177.500 175.800 -0.387 0.000 1.096 596 F CA 0.726 58.441 58.000 -0.474 0.000 1.255 596 F CB -0.557 37.903 39.000 -0.901 0.000 0.997 596 F HN 0.246 nan 8.300 nan 0.000 0.479 597 L N -0.692 120.370 121.223 -0.269 0.000 2.291 597 L HA -0.085 4.259 4.340 0.006 0.000 0.214 597 L C -0.149 176.627 176.870 -0.156 0.000 1.120 597 L CA 1.429 56.110 54.840 -0.264 0.000 0.799 597 L CB -0.956 40.859 42.059 -0.407 0.000 0.925 597 L HN -0.003 nan 8.230 nan 0.000 0.446 598 D N -1.592 118.729 120.400 -0.131 0.000 2.443 598 D HA 0.166 4.809 4.640 0.006 0.000 0.281 598 D C 0.030 176.295 176.300 -0.059 0.000 1.210 598 D CA -0.077 53.874 54.000 -0.081 0.000 0.875 598 D CB 0.674 41.432 40.800 -0.071 0.000 1.125 598 D HN -0.009 nan 8.370 nan 0.000 0.503 599 S N -0.138 115.534 115.700 -0.046 0.000 2.560 599 S HA 0.442 4.915 4.470 0.006 0.000 0.284 599 S C 1.555 176.143 174.600 -0.020 0.000 1.327 599 S CA 0.223 58.403 58.200 -0.032 0.000 1.055 599 S CB 1.376 64.563 63.200 -0.021 0.000 0.868 599 S HN 0.727 nan 8.310 nan 0.000 0.506 600 G N 0.823 109.617 108.800 -0.010 0.000 2.234 600 G HA2 -0.233 3.731 3.960 0.006 0.000 0.235 600 G HA3 -0.233 3.731 3.960 0.006 0.000 0.235 600 G C -0.018 174.885 174.900 0.005 0.000 0.997 600 G CA -0.111 44.989 45.100 -0.001 0.000 0.623 600 G HN 1.249 nan 8.290 nan 0.000 0.514 601 V N 1.984 121.900 119.914 0.003 0.000 2.364 601 V HA 0.645 4.769 4.120 0.006 0.000 0.272 601 V C 0.780 176.899 176.094 0.041 0.000 1.036 601 V CA 0.244 62.551 62.300 0.013 0.000 0.880 601 V CB 1.465 33.288 31.823 0.000 0.000 0.991 601 V HN 0.483 nan 8.190 nan 0.000 0.460 602 S N 6.448 122.185 115.700 0.061 0.000 2.474 602 S HA 0.557 5.031 4.470 0.006 0.000 0.276 602 S C -0.412 174.253 174.600 0.108 0.000 1.227 602 S CA -0.460 57.820 58.200 0.133 0.000 1.050 602 S CB -0.113 63.160 63.200 0.121 0.000 0.939 602 S HN 0.546 nan 8.310 nan 0.000 0.490 603 I N 6.446 127.118 120.570 0.170 0.000 2.382 603 I HA 0.424 4.598 4.170 0.006 0.000 0.285 603 I C 0.054 176.275 176.117 0.175 0.000 1.007 603 I CA -0.599 60.794 61.300 0.154 0.000 1.142 603 I CB 1.298 39.410 38.000 0.186 0.000 1.289 603 I HN 0.490 nan 8.210 nan 0.000 0.453 604 R N 6.772 127.298 120.500 0.044 0.000 2.514 604 R HA 0.657 5.001 4.340 0.006 0.000 0.301 604 R C -1.047 175.226 176.300 -0.045 0.000 0.962 604 R CA -0.849 55.217 56.100 -0.058 0.000 0.882 604 R CB 2.523 32.721 30.300 -0.169 0.000 1.143 604 R HN 0.517 nan 8.270 nan 0.000 0.452 605 L N 3.564 124.741 121.223 -0.077 0.000 2.319 605 L HA 0.527 4.871 4.340 0.006 0.000 0.281 605 L C -0.981 175.882 176.870 -0.011 0.000 1.005 605 L CA -0.950 53.860 54.840 -0.050 0.000 0.828 605 L CB 1.325 43.364 42.059 -0.034 0.000 1.227 605 L HN 0.522 nan 8.230 nan 0.000 0.415 606 R N 2.428 122.908 120.500 -0.034 0.000 2.637 606 R HA 0.464 4.808 4.340 0.006 0.000 0.291 606 R C -1.166 175.147 176.300 0.021 0.000 0.963 606 R CA -0.646 55.451 56.100 -0.004 0.000 0.901 606 R CB 1.509 31.752 30.300 -0.094 0.000 1.160 606 R HN 0.371 nan 8.270 nan 0.000 0.457 607 D N 1.485 121.934 120.400 0.081 0.000 2.469 607 D HA 0.185 4.828 4.640 0.006 0.000 0.251 607 D C -0.236 176.049 176.300 -0.025 0.000 1.173 607 D CA -0.398 53.642 54.000 0.066 0.000 0.882 607 D CB 1.051 41.971 40.800 0.200 0.000 1.129 607 D HN 0.216 nan 8.370 nan 0.000 0.549 608 K N 2.493 122.845 120.400 -0.080 0.000 2.525 608 K HA 0.061 4.385 4.320 0.006 0.000 0.192 608 K C 1.420 178.008 176.600 -0.020 0.000 1.029 608 K CA 0.194 56.444 56.287 -0.061 0.000 1.029 608 K CB 0.514 32.964 32.500 -0.082 0.000 0.814 608 K HN 0.417 nan 8.250 nan 0.000 0.503 609 R N 1.025 121.520 120.500 -0.009 0.000 2.100 609 R HA -0.062 4.282 4.340 0.006 0.000 0.220 609 R C 1.097 177.394 176.300 -0.005 0.000 1.091 609 R CA 1.565 57.669 56.100 0.007 0.000 0.986 609 R CB 0.098 30.413 30.300 0.024 0.000 0.888 609 R HN 0.243 nan 8.270 nan 0.000 0.444 610 D N -2.314 118.073 120.400 -0.021 0.000 2.520 610 D HA 0.120 4.763 4.640 0.006 0.000 0.223 610 D C 1.018 177.287 176.300 -0.052 0.000 1.186 610 D CA 0.580 54.557 54.000 -0.037 0.000 0.821 610 D CB 0.740 41.509 40.800 -0.051 0.000 1.072 610 D HN 0.208 nan 8.370 nan 0.000 0.518 611 G N 1.191 109.962 108.800 -0.050 0.000 2.179 611 G HA2 -0.356 3.608 3.960 0.006 0.000 0.260 611 G HA3 -0.356 3.608 3.960 0.006 0.000 0.260 611 G C 0.301 175.157 174.900 -0.073 0.000 0.977 611 G CA 0.393 45.461 45.100 -0.053 0.000 0.641 611 G HN 0.640 nan 8.290 nan 0.000 0.533 612 K N 1.304 121.633 120.400 -0.119 0.000 2.397 612 K HA 0.425 4.748 4.320 0.006 0.000 0.265 612 K C 0.586 177.137 176.600 -0.082 0.000 0.982 612 K CA 0.842 57.011 56.287 -0.196 0.000 0.931 612 K CB 0.099 32.310 32.500 -0.482 0.000 0.943 612 K HN 0.719 nan 8.250 nan 0.000 0.501 613 E N 0.958 121.134 120.200 -0.040 0.000 2.392 613 E HA 0.278 4.632 4.350 0.006 0.000 0.281 613 E C -1.747 174.876 176.600 0.038 0.000 1.088 613 E CA -1.041 55.408 56.400 0.082 0.000 0.850 613 E CB 1.189 30.888 29.700 -0.003 0.000 1.267 613 E HN 0.401 nan 8.360 nan 0.000 0.438 614 D N -0.082 120.292 120.400 -0.044 0.000 2.570 614 D HA 0.334 4.977 4.640 0.006 0.000 0.244 614 D C -1.503 174.525 176.300 -0.453 0.000 1.178 614 D CA -0.429 53.372 54.000 -0.332 0.000 0.881 614 D CB 1.917 42.342 40.800 -0.625 0.000 1.453 614 D HN 0.536 nan 8.370 nan 0.000 0.447 615 H N 1.222 119.878 119.070 -0.689 0.000 3.172 615 H HA 0.308 4.867 4.556 0.006 0.000 0.322 615 H C -1.216 173.831 175.328 -0.468 0.000 1.003 615 H CA -0.570 55.192 56.048 -0.476 0.000 1.466 615 H CB 0.287 29.887 29.762 -0.269 0.000 1.673 615 H HN 0.076 nan 8.280 nan 0.000 0.512 616 F N 4.464 124.372 119.950 -0.070 0.000 2.405 616 F HA 0.219 4.749 4.527 0.005 0.000 0.355 616 F C 0.499 176.113 175.800 -0.310 0.000 1.121 616 F CA -0.532 57.267 58.000 -0.336 0.000 1.112 616 F CB 0.731 39.623 39.000 -0.180 0.000 1.126 616 F HN 0.652 nan 8.300 nan 0.000 0.481 617 H N 0.222 118.946 119.070 -0.578 0.000 3.345 617 H HA 0.331 4.890 4.556 0.006 0.000 0.215 617 H C -1.618 173.463 175.328 -0.412 0.000 1.368 617 H CA -0.826 54.970 56.048 -0.421 0.000 1.211 617 H CB -1.059 28.412 29.762 -0.486 0.000 2.467 617 H HN 0.425 nan 8.280 nan 0.000 0.530 618 Y N 1.400 121.364 120.300 -0.560 0.000 2.511 618 Y HA 0.106 4.659 4.550 0.006 0.000 0.332 618 Y C 1.202 176.921 175.900 -0.301 0.000 1.177 618 Y CA 0.169 57.943 58.100 -0.543 0.000 1.422 618 Y CB 0.928 38.827 38.460 -0.935 0.000 1.271 618 Y HN 0.553 nan 8.280 nan 0.000 0.550 619 E N 1.330 121.509 120.200 -0.035 0.000 2.511 619 E HA 0.086 4.439 4.350 0.006 0.000 0.209 619 E C 1.806 178.419 176.600 0.022 0.000 0.986 619 E CA 0.282 56.675 56.400 -0.012 0.000 0.974 619 E CB 0.497 30.184 29.700 -0.022 0.000 1.030 619 E HN 0.999 nan 8.360 nan 0.000 0.490 620 G N 1.531 110.378 108.800 0.078 0.000 2.776 620 G HA2 0.155 4.118 3.960 0.006 0.000 0.209 620 G HA3 0.155 4.118 3.960 0.006 0.000 0.209 620 G C 0.923 175.836 174.900 0.022 0.000 1.145 620 G CA 0.334 45.468 45.100 0.058 0.000 0.791 620 G HN 0.401 nan 8.290 nan 0.000 0.530 621 G N 0.387 109.230 108.800 0.072 0.000 2.645 621 G HA2 -0.284 3.680 3.960 0.006 0.000 0.246 621 G HA3 -0.284 3.680 3.960 0.006 0.000 0.246 621 G C 1.068 175.957 174.900 -0.019 0.000 1.322 621 G CA 0.156 45.261 45.100 0.008 0.000 0.898 621 G HN 1.008 nan 8.290 nan 0.000 0.573 622 I N -1.603 118.928 120.570 -0.064 0.000 2.916 622 I HA 0.142 4.316 4.170 0.006 0.000 0.267 622 I C 2.147 178.179 176.117 -0.141 0.000 1.263 622 I CA 2.156 63.426 61.300 -0.050 0.000 1.471 622 I CB -0.264 37.736 38.000 -0.001 0.000 1.089 622 I HN 0.476 nan 8.210 nan 0.000 0.468 623 K N 1.664 121.936 120.400 -0.213 0.000 2.076 623 K HA 0.060 4.384 4.320 0.006 0.000 0.204 623 K C 2.297 178.770 176.600 -0.211 0.000 1.051 623 K CA 1.173 57.315 56.287 -0.243 0.000 0.949 623 K CB -0.090 32.187 32.500 -0.372 0.000 0.726 623 K HN 0.459 nan 8.250 nan 0.000 0.443 624 A N 0.557 123.270 122.820 -0.178 0.000 2.014 624 A HA -0.124 4.199 4.320 0.006 0.000 0.218 624 A C 1.861 179.156 177.584 -0.482 0.000 1.163 624 A CA 0.772 52.730 52.037 -0.131 0.000 0.652 624 A CB -0.579 18.499 19.000 0.130 0.000 0.808 624 A HN 0.402 nan 8.150 nan 0.000 0.449 625 F N 0.946 120.246 119.950 -1.083 0.000 2.102 625 F HA -0.124 4.407 4.527 0.007 0.000 0.298 625 F C 2.310 177.651 175.800 -0.765 0.000 1.105 625 F CA 1.568 58.607 58.000 -1.601 0.000 1.239 625 F CB -0.811 37.505 39.000 -1.139 0.000 0.991 625 F HN 0.051 nan 8.300 nan 0.000 0.474 626 V N 0.622 120.241 119.914 -0.490 0.000 2.287 626 V HA -0.308 3.815 4.120 0.006 0.000 0.248 626 V C 2.341 178.255 176.094 -0.300 0.000 1.053 626 V CA 2.227 64.266 62.300 -0.434 0.000 1.027 626 V CB -0.744 30.898 31.823 -0.301 0.000 0.646 626 V HN 0.309 nan 8.190 nan 0.000 0.447 627 E N -1.015 119.050 120.200 -0.224 0.000 2.097 627 E HA -0.300 4.053 4.350 0.006 0.000 0.196 627 E C 2.086 178.621 176.600 -0.107 0.000 1.000 627 E CA 2.047 58.365 56.400 -0.136 0.000 0.804 627 E CB -0.304 29.350 29.700 -0.077 0.000 0.740 627 E HN 0.779 nan 8.360 nan 0.000 0.454 628 Y N 0.844 120.996 120.300 -0.247 0.000 2.145 628 Y HA -0.221 4.333 4.550 0.007 0.000 0.286 628 Y C 1.970 177.764 175.900 -0.176 0.000 1.145 628 Y CA 0.988 58.992 58.100 -0.159 0.000 1.148 628 Y CB -0.031 38.339 38.460 -0.149 0.000 0.981 628 Y HN -0.005 nan 8.280 nan 0.000 0.507 629 L N 0.924 122.016 121.223 -0.219 0.000 2.261 629 L HA -0.217 4.126 4.340 0.006 0.000 0.216 629 L C 1.362 178.082 176.870 -0.249 0.000 1.114 629 L CA 1.471 56.129 54.840 -0.304 0.000 0.777 629 L CB -1.075 40.697 42.059 -0.478 0.000 0.910 629 L HN 0.405 nan 8.230 nan 0.000 0.440 630 N N -0.497 118.070 118.700 -0.221 0.000 2.236 630 N HA -0.027 4.717 4.740 0.006 0.000 0.196 630 N C 1.621 177.040 175.510 -0.152 0.000 1.114 630 N CA 0.122 53.074 53.050 -0.164 0.000 0.859 630 N CB 0.401 38.804 38.487 -0.140 0.000 0.982 630 N HN 0.521 nan 8.380 nan 0.000 0.493 631 K N 1.031 121.311 120.400 -0.200 0.000 2.044 631 K HA -0.136 4.188 4.320 0.006 0.000 0.210 631 K C 0.482 177.007 176.600 -0.124 0.000 1.049 631 K CA 1.529 57.716 56.287 -0.166 0.000 0.927 631 K CB -0.319 32.037 32.500 -0.241 0.000 0.713 631 K HN 0.070 nan 8.250 nan 0.000 0.443 632 N N 0.405 119.023 118.700 -0.136 0.000 2.453 632 N HA 0.135 4.879 4.740 0.006 0.000 0.270 632 N C -0.756 174.710 175.510 -0.074 0.000 1.195 632 N CA -0.408 52.589 53.050 -0.088 0.000 0.902 632 N CB 0.751 39.188 38.487 -0.083 0.000 1.186 632 N HN 0.074 nan 8.380 nan 0.000 0.510 633 K N -0.453 119.900 120.400 -0.079 0.000 2.208 633 K HA 0.514 4.838 4.320 0.006 0.000 0.241 633 K C -1.050 175.516 176.600 -0.057 0.000 1.087 633 K CA -0.527 55.719 56.287 -0.068 0.000 0.883 633 K CB 1.518 33.969 32.500 -0.082 0.000 1.360 633 K HN -0.219 nan 8.250 nan 0.000 0.496 634 T N 3.215 117.739 114.554 -0.051 0.000 3.133 634 T HA 0.335 4.689 4.350 0.006 0.000 0.368 634 T C -2.770 171.913 174.700 -0.029 0.000 1.190 634 T CA -1.198 60.879 62.100 -0.038 0.000 1.282 634 T CB 1.135 69.985 68.868 -0.029 0.000 1.042 634 T HN 0.366 nan 8.240 nan 0.000 0.536 635 P HA 0.163 nan 4.420 nan 0.000 0.266 635 P C 0.989 178.300 177.300 0.018 0.000 1.195 635 P CA -0.304 62.784 63.100 -0.020 0.000 0.768 635 P CB 0.830 32.478 31.700 -0.086 0.000 0.838 636 I N 0.457 121.089 120.570 0.103 0.000 3.226 636 I HA 0.089 4.263 4.170 0.006 0.000 0.277 636 I C 0.672 176.896 176.117 0.177 0.000 1.243 636 I CA 0.089 61.462 61.300 0.123 0.000 1.459 636 I CB -0.639 37.434 38.000 0.121 0.000 1.093 636 I HN 0.378 nan 8.210 nan 0.000 0.453 637 H N -1.170 117.955 119.070 0.092 0.000 2.690 637 H HA 0.545 5.104 4.556 0.006 0.000 0.368 637 H C -2.426 172.966 175.328 0.108 0.000 1.150 637 H CA -2.076 54.030 56.048 0.097 0.000 1.174 637 H CB 1.107 30.949 29.762 0.134 0.000 1.684 637 H HN -0.300 nan 8.280 nan 0.000 0.538 638 P HA -0.098 nan 4.420 nan 0.000 0.214 638 P C -0.489 176.836 177.300 0.042 0.000 1.162 638 P CA 0.648 63.761 63.100 0.022 0.000 0.871 638 P CB 0.075 31.811 31.700 0.061 0.000 0.783 639 N N 0.881 119.706 118.700 0.207 0.000 2.405 639 N HA 0.179 4.922 4.740 0.006 0.000 0.260 639 N C 0.057 175.808 175.510 0.402 0.000 1.152 639 N CA -0.011 53.220 53.050 0.302 0.000 0.948 639 N CB -0.182 38.531 38.487 0.377 0.000 1.111 639 N HN 0.152 nan 8.380 nan 0.000 0.485 640 I N 2.505 123.197 120.570 0.203 0.000 2.598 640 I HA -0.010 4.163 4.170 0.006 0.000 0.284 640 I C 0.291 176.560 176.117 0.253 0.000 1.140 640 I CA -0.286 61.110 61.300 0.159 0.000 1.420 640 I CB 0.145 38.156 38.000 0.020 0.000 1.387 640 I HN 0.409 nan 8.210 nan 0.000 0.553 641 F N 9.464 129.410 119.950 -0.006 0.000 2.472 641 F HA 0.277 4.808 4.527 0.006 0.000 0.364 641 F C -0.761 175.051 175.800 0.020 0.000 1.090 641 F CA -0.444 57.419 58.000 -0.227 0.000 1.188 641 F CB 0.050 38.604 39.000 -0.743 0.000 1.105 641 F HN 0.295 nan 8.300 nan 0.000 0.536 642 Y N 8.100 128.035 120.300 -0.608 0.000 2.534 642 Y HA 0.632 5.185 4.550 0.005 0.000 0.345 642 Y C -1.888 173.792 175.900 -0.367 0.000 1.031 642 Y CA -1.623 56.127 58.100 -0.584 0.000 1.022 642 Y CB 1.538 39.852 38.460 -0.244 0.000 1.292 642 Y HN 0.621 nan 8.280 nan 0.000 0.459 643 F N 1.528 120.579 119.950 -1.499 0.000 2.703 643 F HA 0.686 5.217 4.527 0.006 0.000 0.308 643 F C -1.782 173.440 175.800 -0.963 0.000 1.126 643 F CA -0.881 56.498 58.000 -1.035 0.000 0.959 643 F CB 1.621 40.350 39.000 -0.451 0.000 1.297 643 F HN 0.429 nan 8.300 nan 0.000 0.441 644 S N 1.717 117.291 115.700 -0.211 0.000 2.673 644 S HA 0.610 5.083 4.470 0.006 0.000 0.256 644 S C -0.860 173.803 174.600 0.106 0.000 1.141 644 S CA 0.055 58.212 58.200 -0.071 0.000 1.109 644 S CB 0.722 63.895 63.200 -0.046 0.000 1.101 644 S HN 1.144 nan 8.310 nan 0.000 0.471 645 T N 0.770 115.439 114.554 0.192 0.000 2.927 645 T HA 0.760 5.113 4.350 0.006 0.000 0.286 645 T C -1.007 173.749 174.700 0.095 0.000 1.040 645 T CA -0.709 61.463 62.100 0.119 0.000 1.010 645 T CB 1.954 70.875 68.868 0.088 0.000 1.177 645 T HN 0.372 nan 8.240 nan 0.000 0.546 646 E N 1.090 121.329 120.200 0.065 0.000 2.448 646 E HA 0.291 4.644 4.350 0.006 0.000 0.288 646 E C -1.519 175.106 176.600 0.042 0.000 0.936 646 E CA -0.582 55.851 56.400 0.055 0.000 0.809 646 E CB 1.104 30.832 29.700 0.046 0.000 1.408 646 E HN 0.588 nan 8.360 nan 0.000 0.393 647 K N 2.471 122.896 120.400 0.042 0.000 2.468 647 K HA 0.296 4.620 4.320 0.006 0.000 0.252 647 K C -0.546 176.072 176.600 0.030 0.000 0.932 647 K CA -0.747 55.558 56.287 0.030 0.000 0.794 647 K CB 1.422 33.936 32.500 0.024 0.000 1.241 647 K HN 0.359 nan 8.250 nan 0.000 0.428 648 D N 1.325 121.739 120.400 0.023 0.000 2.772 648 D HA -0.181 4.462 4.640 0.006 0.000 0.233 648 D C 0.814 177.128 176.300 0.024 0.000 1.143 648 D CA 1.923 55.936 54.000 0.021 0.000 0.700 648 D CB -0.886 39.925 40.800 0.019 0.000 1.076 648 D HN 1.059 nan 8.370 nan 0.000 0.430 649 G N -0.982 107.834 108.800 0.026 0.000 2.184 649 G HA2 -0.329 3.635 3.960 0.006 0.000 0.264 649 G HA3 -0.329 3.635 3.960 0.006 0.000 0.264 649 G C 0.408 175.328 174.900 0.032 0.000 0.975 649 G CA 0.445 45.562 45.100 0.028 0.000 0.642 649 G HN 0.545 nan 8.290 nan 0.000 0.536 650 I N 1.063 121.655 120.570 0.037 0.000 2.433 650 I HA 0.595 4.768 4.170 0.006 0.000 0.292 650 I C 0.814 176.966 176.117 0.059 0.000 1.001 650 I CA -0.625 60.702 61.300 0.045 0.000 1.119 650 I CB 2.010 40.038 38.000 0.045 0.000 1.289 650 I HN 0.111 nan 8.210 nan 0.000 0.438 651 G N 4.657 113.494 108.800 0.063 0.000 2.356 651 G HA2 0.540 4.503 3.960 0.006 0.000 0.322 651 G HA3 0.540 4.503 3.960 0.006 0.000 0.322 651 G C -1.169 173.783 174.900 0.086 0.000 1.125 651 G CA -0.431 44.712 45.100 0.070 0.000 0.885 651 G HN 0.439 nan 8.290 nan 0.000 0.467 652 V N 1.732 121.712 119.914 0.110 0.000 2.525 652 V HA 0.741 4.865 4.120 0.006 0.000 0.299 652 V C -1.028 175.072 176.094 0.010 0.000 1.034 652 V CA -0.859 61.510 62.300 0.115 0.000 0.863 652 V CB 1.620 33.578 31.823 0.225 0.000 0.999 652 V HN 0.809 nan 8.190 nan 0.000 0.423 653 E N 4.583 124.697 120.200 -0.144 0.000 2.218 653 E HA 0.740 5.093 4.350 0.006 0.000 0.263 653 E C -1.862 174.441 176.600 -0.495 0.000 0.879 653 E CA -0.581 55.617 56.400 -0.337 0.000 0.762 653 E CB 2.245 31.871 29.700 -0.124 0.000 1.166 653 E HN 0.679 nan 8.360 nan 0.000 0.415 654 V N 2.423 121.762 119.914 -0.958 0.000 2.709 654 V HA 0.810 4.934 4.120 0.006 0.000 0.308 654 V C -0.795 174.931 176.094 -0.614 0.000 1.062 654 V CA -0.693 61.155 62.300 -0.753 0.000 0.901 654 V CB 1.693 33.002 31.823 -0.857 0.000 1.003 654 V HN 0.766 nan 8.190 nan 0.000 0.425 655 A N 5.335 127.980 122.820 -0.293 0.000 2.398 655 A HA 1.011 5.335 4.320 0.006 0.000 0.301 655 A C -1.235 176.246 177.584 -0.171 0.000 1.041 655 A CA -0.463 51.473 52.037 -0.168 0.000 0.711 655 A CB 1.590 20.556 19.000 -0.056 0.000 1.240 655 A HN 1.456 nan 8.150 nan 0.000 0.420 656 L N -0.642 120.507 121.223 -0.124 0.000 2.671 656 L HA 0.936 5.279 4.340 0.006 0.000 0.259 656 L C -0.940 175.896 176.870 -0.057 0.000 1.021 656 L CA -0.459 54.309 54.840 -0.120 0.000 0.871 656 L CB 1.748 43.754 42.059 -0.089 0.000 1.472 656 L HN 0.856 nan 8.230 nan 0.000 0.410 657 Q N 0.438 120.162 119.800 -0.128 0.000 2.594 657 Q HA 0.377 4.721 4.340 0.006 0.000 0.278 657 Q C -2.228 173.797 176.000 0.042 0.000 0.961 657 Q CA -0.642 55.222 55.803 0.101 0.000 0.844 657 Q CB 1.918 30.605 28.738 -0.085 0.000 1.475 657 Q HN 0.737 nan 8.270 nan 0.000 0.389 658 W N 2.413 123.926 121.300 0.356 0.000 2.448 658 W HA 0.370 5.033 4.660 0.006 0.000 0.339 658 W C 0.028 176.591 176.519 0.073 0.000 1.124 658 W CA -0.114 57.335 57.345 0.174 0.000 1.262 658 W CB 1.710 31.271 29.460 0.169 0.000 1.251 658 W HN 0.795 nan 8.180 nan 0.000 0.597 659 N N -0.841 117.987 118.700 0.214 0.000 2.469 659 N HA 0.189 4.932 4.740 0.006 0.000 0.286 659 N C 0.059 175.565 175.510 -0.007 0.000 1.275 659 N CA -0.584 52.503 53.050 0.061 0.000 0.790 659 N CB 0.650 39.124 38.487 -0.022 0.000 1.446 659 N HN 0.252 nan 8.380 nan 0.000 0.501 660 D N -1.832 118.516 120.400 -0.086 0.000 2.363 660 D HA 0.110 4.754 4.640 0.006 0.000 0.226 660 D C 0.792 176.787 176.300 -0.508 0.000 1.020 660 D CA -0.076 53.802 54.000 -0.204 0.000 0.892 660 D CB -0.735 39.995 40.800 -0.116 0.000 0.900 660 D HN 0.611 nan 8.370 nan 0.000 0.531 661 G N -0.644 107.902 108.800 -0.423 0.000 2.553 661 G HA2 0.351 4.315 3.960 0.006 0.000 0.278 661 G HA3 0.351 4.315 3.960 0.006 0.000 0.278 661 G C -0.378 174.002 174.900 -0.868 0.000 1.349 661 G CA -0.664 44.104 45.100 -0.552 0.000 1.037 661 G HN 0.161 nan 8.290 nan 0.000 0.508 662 F N -0.703 119.272 119.950 0.043 0.000 2.775 662 F HA 0.281 4.811 4.527 0.006 0.000 0.313 662 F C 0.443 176.262 175.800 0.033 0.000 1.121 662 F CA -0.525 57.502 58.000 0.045 0.000 1.206 662 F CB 0.613 39.634 39.000 0.034 0.000 1.052 662 F HN 0.077 nan 8.300 nan 0.000 0.524 663 Q N 1.432 121.288 119.800 0.093 0.000 2.230 663 Q HA 0.280 4.624 4.340 0.006 0.000 0.253 663 Q C -0.341 175.665 176.000 0.011 0.000 0.919 663 Q CA -0.297 55.537 55.803 0.052 0.000 0.908 663 Q CB 2.152 30.904 28.738 0.023 0.000 1.245 663 Q HN 0.437 nan 8.270 nan 0.000 0.437 664 E N 2.085 122.280 120.200 -0.009 0.000 2.156 664 E HA 0.319 4.672 4.350 0.006 0.000 0.279 664 E C -1.183 175.340 176.600 -0.128 0.000 0.965 664 E CA -0.365 56.008 56.400 -0.047 0.000 0.789 664 E CB 0.539 30.227 29.700 -0.020 0.000 1.098 664 E HN 0.543 nan 8.360 nan 0.000 0.397 665 N N 4.785 123.379 118.700 -0.177 0.000 2.648 665 N HA 0.306 5.050 4.740 0.006 0.000 0.261 665 N C -1.378 173.882 175.510 -0.417 0.000 1.138 665 N CA -0.295 52.555 53.050 -0.333 0.000 0.804 665 N CB 1.144 39.493 38.487 -0.231 0.000 1.237 665 N HN 0.385 nan 8.380 nan 0.000 0.532 666 I N 2.451 122.720 120.570 -0.501 0.000 2.328 666 I HA 0.256 4.430 4.170 0.006 0.000 0.287 666 I C -0.756 175.000 176.117 -0.602 0.000 1.012 666 I CA -0.614 60.388 61.300 -0.497 0.000 1.195 666 I CB 0.422 38.111 38.000 -0.518 0.000 1.350 666 I HN 0.360 nan 8.210 nan 0.000 0.464 667 Y N 5.232 125.310 120.300 -0.370 0.000 2.454 667 Y HA 0.335 4.889 4.550 0.006 0.000 0.345 667 Y C 0.254 175.874 175.900 -0.467 0.000 0.970 667 Y CA -0.568 57.305 58.100 -0.379 0.000 1.204 667 Y CB 0.717 39.070 38.460 -0.177 0.000 1.122 667 Y HN 0.478 nan 8.280 nan 0.000 0.514 668 C N 4.963 123.923 119.300 -0.567 0.000 2.350 668 C HA 0.630 5.093 4.460 0.006 0.000 0.348 668 C C -0.233 174.370 174.990 -0.645 0.000 1.260 668 C CA -0.946 57.701 59.018 -0.619 0.000 1.966 668 C CB -0.852 26.336 27.740 -0.920 0.000 2.380 668 C HN 0.660 nan 8.230 nan 0.000 0.535 669 F N 0.615 120.515 119.950 -0.082 0.000 2.603 669 F HA 0.584 5.114 4.527 0.006 0.000 0.317 669 F C 0.328 176.250 175.800 0.204 0.000 1.066 669 F CA -0.530 57.518 58.000 0.080 0.000 0.941 669 F CB 1.915 40.940 39.000 0.041 0.000 1.291 669 F HN 0.318 nan 8.300 nan 0.000 0.472 670 T N 1.799 116.605 114.554 0.419 0.000 2.965 670 T HA 0.255 4.609 4.350 0.006 0.000 0.306 670 T C -0.729 174.133 174.700 0.270 0.000 0.991 670 T CA -0.875 61.426 62.100 0.336 0.000 1.001 670 T CB 0.611 69.704 68.868 0.376 0.000 0.984 670 T HN 0.621 nan 8.240 nan 0.000 0.446 671 N N 3.508 122.318 118.700 0.183 0.000 2.721 671 N HA -0.201 4.543 4.740 0.006 0.000 0.249 671 N C 0.465 176.034 175.510 0.098 0.000 1.072 671 N CA 1.016 54.138 53.050 0.121 0.000 0.710 671 N CB -1.148 37.412 38.487 0.121 0.000 0.993 671 N HN 0.791 nan 8.380 nan 0.000 0.547 672 N N -2.775 115.991 118.700 0.110 0.000 2.965 672 N HA -0.177 4.566 4.740 0.006 0.000 0.232 672 N C -0.521 175.100 175.510 0.185 0.000 0.913 672 N CA 1.157 54.246 53.050 0.064 0.000 0.981 672 N CB -0.886 37.584 38.487 -0.028 0.000 1.077 672 N HN 0.467 nan 8.380 nan 0.000 0.589 673 I N 2.634 123.323 120.570 0.198 0.000 2.371 673 I HA 0.236 4.410 4.170 0.006 0.000 0.290 673 I C -1.801 174.428 176.117 0.188 0.000 1.028 673 I CA -1.787 59.590 61.300 0.129 0.000 1.345 673 I CB 0.580 38.564 38.000 -0.027 0.000 1.407 673 I HN -0.126 nan 8.210 nan 0.000 0.501 674 P HA 0.194 nan 4.420 nan 0.000 0.279 674 P C -0.994 176.212 177.300 -0.158 0.000 1.239 674 P CA -0.596 62.361 63.100 -0.237 0.000 0.789 674 P CB 0.993 32.527 31.700 -0.277 0.000 0.933 675 Q N 1.584 121.273 119.800 -0.186 0.000 2.431 675 Q HA 0.249 4.593 4.340 0.006 0.000 0.249 675 Q C 1.386 177.315 176.000 -0.117 0.000 1.025 675 Q CA -0.202 55.577 55.803 -0.040 0.000 0.835 675 Q CB 1.083 29.936 28.738 0.192 0.000 1.207 675 Q HN 0.379 nan 8.270 nan 0.000 0.490 676 R N 2.061 122.501 120.500 -0.101 0.000 2.120 676 R HA -0.111 4.232 4.340 0.006 0.000 0.234 676 R C -0.278 175.973 176.300 -0.082 0.000 1.123 676 R CA 1.477 57.513 56.100 -0.107 0.000 0.975 676 R CB 0.492 30.746 30.300 -0.076 0.000 0.866 676 R HN 0.509 nan 8.270 nan 0.000 0.446 677 D N -0.187 120.192 120.400 -0.035 0.000 2.358 677 D HA 0.174 4.817 4.640 0.006 0.000 0.224 677 D C 0.948 177.260 176.300 0.020 0.000 1.123 677 D CA 0.754 54.748 54.000 -0.011 0.000 0.833 677 D CB 0.621 41.426 40.800 0.008 0.000 0.946 677 D HN 0.474 nan 8.370 nan 0.000 0.505 678 G N 0.923 109.736 108.800 0.021 0.000 2.596 678 G HA2 -0.057 3.907 3.960 0.006 0.000 0.304 678 G HA3 -0.057 3.907 3.960 0.006 0.000 0.304 678 G C 0.696 175.750 174.900 0.258 0.000 1.189 678 G CA 0.347 45.503 45.100 0.094 0.000 0.986 678 G HN 1.070 nan 8.290 nan 0.000 0.548 679 G N -3.576 105.333 108.800 0.182 0.000 2.280 679 G HA2 0.413 4.377 3.960 0.006 0.000 0.277 679 G HA3 0.413 4.377 3.960 0.006 0.000 0.277 679 G C 1.214 176.175 174.900 0.102 0.000 1.288 679 G CA 1.669 46.822 45.100 0.089 0.000 1.075 679 G HN 2.387 nan 8.290 nan 0.000 0.480 680 T N -1.685 112.853 114.554 -0.027 0.000 2.759 680 T HA -0.193 4.160 4.350 0.006 0.000 0.269 680 T C 1.967 176.733 174.700 0.109 0.000 1.042 680 T CA 2.706 64.810 62.100 0.007 0.000 1.140 680 T CB -0.884 67.949 68.868 -0.059 0.000 0.864 680 T HN 1.127 nan 8.240 nan 0.000 0.455 681 H N 0.163 119.256 119.070 0.039 0.000 2.357 681 H HA 0.120 4.680 4.556 0.006 0.000 0.301 681 H C 2.457 177.833 175.328 0.079 0.000 1.082 681 H CA 0.773 56.857 56.048 0.060 0.000 1.342 681 H CB -0.433 29.354 29.762 0.042 0.000 1.389 681 H HN 0.312 nan 8.280 nan 0.000 0.511 682 L N 2.008 123.437 121.223 0.343 0.000 2.046 682 L HA -0.052 4.291 4.340 0.006 0.000 0.208 682 L C 2.727 179.714 176.870 0.194 0.000 1.077 682 L CA 1.762 56.672 54.840 0.117 0.000 0.747 682 L CB -0.951 41.137 42.059 0.049 0.000 0.896 682 L HN 0.382 nan 8.230 nan 0.000 0.432 683 A N -0.463 122.459 122.820 0.170 0.000 1.865 683 A HA -0.121 4.202 4.320 0.006 0.000 0.217 683 A C 2.363 180.035 177.584 0.145 0.000 1.191 683 A CA 1.769 53.885 52.037 0.132 0.000 0.623 683 A CB -1.685 17.371 19.000 0.093 0.000 0.826 683 A HN 0.521 nan 8.150 nan 0.000 0.444 684 G N -1.558 107.339 108.800 0.161 0.000 2.442 684 G HA2 -0.232 3.731 3.960 0.006 0.000 0.219 684 G HA3 -0.232 3.731 3.960 0.006 0.000 0.219 684 G C 1.488 176.500 174.900 0.187 0.000 1.141 684 G CA 1.163 46.354 45.100 0.152 0.000 0.763 684 G HN 0.534 nan 8.290 nan 0.000 0.554 685 F N 1.529 121.526 119.950 0.078 0.000 2.146 685 F HA 0.055 4.586 4.527 0.006 0.000 0.298 685 F C 2.868 178.702 175.800 0.056 0.000 1.096 685 F CA 1.349 59.391 58.000 0.071 0.000 1.275 685 F CB 0.049 39.069 39.000 0.033 0.000 1.008 685 F HN -0.036 nan 8.300 nan 0.000 0.480 686 R N 0.363 121.009 120.500 0.243 0.000 2.073 686 R HA -0.022 4.322 4.340 0.006 0.000 0.229 686 R C 2.414 178.724 176.300 0.017 0.000 1.120 686 R CA 1.115 57.284 56.100 0.116 0.000 0.967 686 R CB -1.015 29.386 30.300 0.168 0.000 0.862 686 R HN 0.395 nan 8.270 nan 0.000 0.436 687 A N 1.561 124.403 122.820 0.038 0.000 1.930 687 A HA -0.029 4.295 4.320 0.006 0.000 0.217 687 A C 2.396 179.974 177.584 -0.011 0.000 1.175 687 A CA 1.537 53.586 52.037 0.020 0.000 0.627 687 A CB -0.439 18.582 19.000 0.035 0.000 0.815 687 A HN 0.358 nan 8.150 nan 0.000 0.443 688 A N -0.615 122.187 122.820 -0.030 0.000 1.898 688 A HA -0.086 4.237 4.320 0.006 0.000 0.216 688 A C 2.277 179.798 177.584 -0.105 0.000 1.181 688 A CA 1.794 53.799 52.037 -0.054 0.000 0.620 688 A CB -0.500 18.477 19.000 -0.038 0.000 0.819 688 A HN 0.602 nan 8.150 nan 0.000 0.442 689 M N -0.625 118.854 119.600 -0.202 0.000 2.175 689 M HA -0.111 4.372 4.480 0.006 0.000 0.264 689 M C 1.938 178.193 176.300 -0.074 0.000 1.063 689 M CA 2.045 57.224 55.300 -0.201 0.000 1.119 689 M CB -0.242 32.138 32.600 -0.368 0.000 1.377 689 M HN 0.400 nan 8.290 nan 0.000 0.415 690 T N 0.349 114.875 114.554 -0.047 0.000 2.701 690 T HA -0.137 4.217 4.350 0.006 0.000 0.263 690 T C 1.844 176.541 174.700 -0.005 0.000 1.040 690 T CA 1.393 63.489 62.100 -0.006 0.000 1.147 690 T CB -0.368 68.504 68.868 0.008 0.000 0.865 690 T HN 0.431 nan 8.240 nan 0.000 0.426 691 R N 0.640 121.134 120.500 -0.010 0.000 2.083 691 R HA -0.142 4.202 4.340 0.006 0.000 0.237 691 R C 2.372 178.672 176.300 -0.000 0.000 1.137 691 R CA 1.967 58.066 56.100 -0.003 0.000 0.951 691 R CB -0.774 29.523 30.300 -0.004 0.000 0.851 691 R HN 0.342 nan 8.270 nan 0.000 0.434 692 T N 1.910 116.455 114.554 -0.016 0.000 2.674 692 T HA -0.114 4.239 4.350 0.006 0.000 0.265 692 T C 1.939 176.646 174.700 0.012 0.000 1.039 692 T CA 1.442 63.534 62.100 -0.013 0.000 1.150 692 T CB -0.207 68.629 68.868 -0.055 0.000 0.864 692 T HN 0.182 nan 8.240 nan 0.000 0.427 693 L N 1.013 122.232 121.223 -0.006 0.000 2.046 693 L HA -0.133 4.211 4.340 0.006 0.000 0.208 693 L C 2.577 179.474 176.870 0.045 0.000 1.077 693 L CA 1.109 55.950 54.840 -0.000 0.000 0.747 693 L CB -0.631 41.412 42.059 -0.026 0.000 0.896 693 L HN 0.219 nan 8.230 nan 0.000 0.432 694 N N 0.299 119.017 118.700 0.030 0.000 2.142 694 N HA -0.124 4.619 4.740 0.006 0.000 0.186 694 N C 1.884 177.421 175.510 0.045 0.000 1.023 694 N CA 1.459 54.528 53.050 0.032 0.000 0.852 694 N CB -0.416 38.083 38.487 0.020 0.000 0.998 694 N HN 0.279 nan 8.380 nan 0.000 0.424 695 A N 0.162 123.011 122.820 0.048 0.000 1.940 695 A HA -0.217 4.107 4.320 0.006 0.000 0.219 695 A C 2.162 179.791 177.584 0.074 0.000 1.176 695 A CA 1.295 53.360 52.037 0.047 0.000 0.631 695 A CB -0.991 18.034 19.000 0.041 0.000 0.814 695 A HN 0.477 nan 8.150 nan 0.000 0.446 696 Y N -0.278 120.012 120.300 -0.017 0.000 2.184 696 Y HA -0.136 4.418 4.550 0.006 0.000 0.290 696 Y C 2.387 178.320 175.900 0.055 0.000 1.129 696 Y CA 2.034 60.132 58.100 -0.004 0.000 1.144 696 Y CB -0.217 38.214 38.460 -0.049 0.000 0.995 696 Y HN 0.253 nan 8.280 nan 0.000 0.513 697 M N -0.096 119.543 119.600 0.065 0.000 2.159 697 M HA -0.218 4.265 4.480 0.006 0.000 0.263 697 M C 1.392 177.717 176.300 0.041 0.000 1.063 697 M CA 1.749 57.096 55.300 0.078 0.000 1.110 697 M CB -0.336 32.303 32.600 0.064 0.000 1.374 697 M HN 0.268 nan 8.290 nan 0.000 0.411 698 D N 0.870 121.272 120.400 0.003 0.000 2.077 698 D HA -0.144 4.500 4.640 0.006 0.000 0.196 698 D C 1.854 178.119 176.300 -0.058 0.000 0.986 698 D CA 1.466 55.455 54.000 -0.018 0.000 0.829 698 D CB -0.415 40.379 40.800 -0.009 0.000 0.983 698 D HN 0.434 nan 8.370 nan 0.000 0.453 699 K N 0.672 121.028 120.400 -0.072 0.000 2.209 699 K HA -0.088 4.235 4.320 0.006 0.000 0.204 699 K C 1.143 177.647 176.600 -0.160 0.000 1.048 699 K CA 1.064 57.294 56.287 -0.095 0.000 0.940 699 K CB 0.025 32.485 32.500 -0.068 0.000 0.729 699 K HN -0.008 nan 8.250 nan 0.000 0.451 700 E N 0.200 120.258 120.200 -0.237 0.000 2.479 700 E HA 0.048 4.402 4.350 0.006 0.000 0.193 700 E C 0.976 177.371 176.600 -0.341 0.000 1.049 700 E CA 0.629 56.838 56.400 -0.318 0.000 0.870 700 E CB 0.727 30.149 29.700 -0.463 0.000 0.944 700 E HN 0.633 nan 8.360 nan 0.000 0.492 701 G N 1.035 109.710 108.800 -0.208 0.000 2.184 701 G HA2 -0.380 3.583 3.960 0.006 0.000 0.264 701 G HA3 -0.380 3.583 3.960 0.006 0.000 0.264 701 G C 0.857 175.647 174.900 -0.183 0.000 0.975 701 G CA 0.745 45.729 45.100 -0.193 0.000 0.642 701 G HN 0.361 nan 8.290 nan 0.000 0.536 702 Y N 1.461 121.691 120.300 -0.117 0.000 2.224 702 Y HA -0.082 4.472 4.550 0.006 0.000 0.289 702 Y C 3.097 178.963 175.900 -0.057 0.000 1.146 702 Y CA 1.937 59.988 58.100 -0.081 0.000 1.182 702 Y CB -0.249 38.164 38.460 -0.079 0.000 0.983 702 Y HN 0.365 nan 8.280 nan 0.000 0.524 703 S N -0.114 115.648 115.700 0.102 0.000 2.368 703 S HA -0.215 4.258 4.470 0.006 0.000 0.225 703 S C 1.954 176.563 174.600 0.016 0.000 1.030 703 S CA 1.512 59.740 58.200 0.048 0.000 0.999 703 S CB -0.254 62.963 63.200 0.027 0.000 0.844 703 S HN 0.381 nan 8.310 nan 0.000 0.459 704 K N 1.372 121.765 120.400 -0.010 0.000 1.985 704 K HA -0.140 4.184 4.320 0.006 0.000 0.210 704 K C 2.139 178.724 176.600 -0.026 0.000 1.047 704 K CA 1.376 57.648 56.287 -0.026 0.000 0.932 704 K CB -0.167 32.305 32.500 -0.048 0.000 0.716 704 K HN -0.052 nan 8.250 nan 0.000 0.439 705 K N 0.170 120.545 120.400 -0.042 0.000 2.032 705 K HA -0.185 4.138 4.320 0.006 0.000 0.218 705 K C 1.720 178.316 176.600 -0.008 0.000 1.054 705 K CA 2.235 58.498 56.287 -0.039 0.000 0.941 705 K CB -0.452 32.012 32.500 -0.060 0.000 0.720 705 K HN 0.362 nan 8.250 nan 0.000 0.449 706 A N -0.493 122.336 122.820 0.016 0.000 2.275 706 A HA 0.115 4.439 4.320 0.006 0.000 0.212 706 A C -0.111 177.482 177.584 0.015 0.000 1.201 706 A CA 0.412 52.462 52.037 0.022 0.000 0.843 706 A CB -0.166 18.859 19.000 0.042 0.000 0.873 706 A HN 0.392 nan 8.150 nan 0.000 0.492 707 K N -0.786 119.620 120.400 0.010 0.000 3.035 707 K HA -0.134 4.189 4.320 0.006 0.000 0.262 707 K C -0.455 176.152 176.600 0.011 0.000 1.024 707 K CA 0.543 56.834 56.287 0.006 0.000 0.748 707 K CB -1.941 30.560 32.500 0.002 0.000 1.247 707 K HN 0.272 nan 8.250 nan 0.000 0.482 708 V N 0.785 120.709 119.914 0.018 0.000 2.546 708 V HA 0.037 4.160 4.120 0.006 0.000 0.284 708 V C 1.611 177.714 176.094 0.015 0.000 1.050 708 V CA 0.637 62.948 62.300 0.018 0.000 0.981 708 V CB 1.728 33.565 31.823 0.023 0.000 0.990 708 V HN 0.475 nan 8.190 nan 0.000 0.474 709 S N 4.475 120.182 115.700 0.013 0.000 2.344 709 S HA 0.032 4.505 4.470 0.006 0.000 0.217 709 S C 0.926 175.534 174.600 0.014 0.000 1.033 709 S CA 1.111 59.318 58.200 0.012 0.000 1.017 709 S CB -0.365 62.842 63.200 0.011 0.000 0.941 709 S HN 2.353 nan 8.310 nan 0.000 0.430 710 A N 0.269 123.098 122.820 0.014 0.000 1.736 710 A HA 0.039 4.363 4.320 0.006 0.000 0.241 710 A C 0.184 177.780 177.584 0.019 0.000 1.265 710 A CA 0.773 52.819 52.037 0.014 0.000 0.638 710 A CB -2.258 16.748 19.000 0.010 0.000 1.317 710 A HN 0.774 nan 8.150 nan 0.000 0.231 711 T N 1.197 115.766 114.554 0.026 0.000 2.940 711 T HA 0.700 5.053 4.350 0.006 0.000 0.288 711 T C 1.740 176.466 174.700 0.042 0.000 1.045 711 T CA 0.688 62.806 62.100 0.030 0.000 1.018 711 T CB 1.352 70.237 68.868 0.029 0.000 1.151 711 T HN 1.881 nan 8.240 nan 0.000 0.529 712 G N 1.256 110.082 108.800 0.044 0.000 2.476 712 G HA2 -0.211 3.752 3.960 0.006 0.000 0.218 712 G HA3 -0.211 3.752 3.960 0.006 0.000 0.218 712 G C 1.052 175.998 174.900 0.077 0.000 1.164 712 G CA 1.236 46.370 45.100 0.058 0.000 0.768 712 G HN 0.785 nan 8.290 nan 0.000 0.560 713 D N 0.917 121.356 120.400 0.066 0.000 2.123 713 D HA -0.078 4.565 4.640 0.006 0.000 0.196 713 D C 2.143 178.500 176.300 0.095 0.000 0.992 713 D CA 1.108 55.153 54.000 0.074 0.000 0.833 713 D CB -0.292 40.542 40.800 0.056 0.000 0.954 713 D HN 0.199 nan 8.370 nan 0.000 0.455 714 D N 0.287 120.736 120.400 0.082 0.000 2.123 714 D HA -0.114 4.530 4.640 0.006 0.000 0.196 714 D C 2.007 178.376 176.300 0.116 0.000 0.992 714 D CA 1.382 55.434 54.000 0.087 0.000 0.833 714 D CB -0.322 40.509 40.800 0.053 0.000 0.954 714 D HN 0.176 nan 8.370 nan 0.000 0.455 715 A N 0.873 123.765 122.820 0.121 0.000 1.898 715 A HA -0.125 4.198 4.320 0.006 0.000 0.216 715 A C 2.084 179.891 177.584 0.371 0.000 1.181 715 A CA 1.007 53.160 52.037 0.193 0.000 0.620 715 A CB -0.349 18.742 19.000 0.152 0.000 0.819 715 A HN 0.111 nan 8.150 nan 0.000 0.442 716 R N 0.325 120.972 120.500 0.245 0.000 2.313 716 R HA 0.066 4.409 4.340 0.006 0.000 0.199 716 R C -0.268 176.139 176.300 0.179 0.000 0.958 716 R CA -0.003 56.218 56.100 0.202 0.000 1.047 716 R CB 0.053 30.429 30.300 0.126 0.000 0.955 716 R HN 0.544 nan 8.270 nan 0.000 0.481 717 E N 0.836 121.169 120.200 0.221 0.000 2.351 717 E HA 0.006 4.359 4.350 0.006 0.000 0.266 717 E C 0.627 177.351 176.600 0.207 0.000 1.031 717 E CA 0.546 57.068 56.400 0.203 0.000 0.911 717 E CB 0.742 30.588 29.700 0.244 0.000 0.986 717 E HN 0.443 nan 8.360 nan 0.000 0.446 718 G N 3.649 112.504 108.800 0.092 0.000 2.179 718 G HA2 -0.267 3.697 3.960 0.006 0.000 0.257 718 G HA3 -0.267 3.697 3.960 0.006 0.000 0.257 718 G C 0.065 174.983 174.900 0.030 0.000 1.010 718 G CA -0.026 45.101 45.100 0.045 0.000 0.736 718 G HN 0.467 nan 8.290 nan 0.000 0.513 719 L N 0.869 122.034 121.223 -0.097 0.000 2.292 719 L HA 0.616 4.960 4.340 0.006 0.000 0.284 719 L C -0.188 176.527 176.870 -0.260 0.000 1.065 719 L CA -0.677 53.921 54.840 -0.403 0.000 0.806 719 L CB 0.837 42.662 42.059 -0.390 0.000 1.175 719 L HN 0.032 nan 8.230 nan 0.000 0.431 720 I N 4.868 125.268 120.570 -0.283 0.000 2.410 720 I HA 0.486 4.659 4.170 0.006 0.000 0.286 720 I C -0.029 175.955 176.117 -0.221 0.000 1.009 720 I CA -0.304 60.889 61.300 -0.178 0.000 1.111 720 I CB 1.475 39.378 38.000 -0.161 0.000 1.262 720 I HN 0.645 nan 8.210 nan 0.000 0.443 721 A N 6.426 129.137 122.820 -0.182 0.000 2.475 721 A HA 0.832 5.155 4.320 0.006 0.000 0.301 721 A C -1.362 176.103 177.584 -0.197 0.000 1.059 721 A CA -0.503 51.406 52.037 -0.214 0.000 0.710 721 A CB 2.058 20.926 19.000 -0.219 0.000 1.288 721 A HN 0.313 nan 8.150 nan 0.000 0.408 722 V N 1.870 121.657 119.914 -0.211 0.000 2.487 722 V HA 0.521 4.644 4.120 0.006 0.000 0.298 722 V C -0.728 175.278 176.094 -0.146 0.000 1.028 722 V CA -0.468 61.767 62.300 -0.108 0.000 0.860 722 V CB 1.648 33.401 31.823 -0.116 0.000 0.991 722 V HN 0.684 nan 8.190 nan 0.000 0.427 723 V N 3.832 123.670 119.914 -0.128 0.000 2.349 723 V HA 0.466 4.589 4.120 0.006 0.000 0.284 723 V C 0.027 176.134 176.094 0.022 0.000 1.014 723 V CA -0.215 61.986 62.300 -0.165 0.000 0.826 723 V CB 1.649 33.255 31.823 -0.362 0.000 1.009 723 V HN 0.817 nan 8.190 nan 0.000 0.431 724 S N 4.333 120.056 115.700 0.037 0.000 2.449 724 S HA 0.778 5.251 4.470 0.006 0.000 0.310 724 S C -0.541 174.112 174.600 0.089 0.000 1.096 724 S CA -0.522 57.746 58.200 0.113 0.000 1.095 724 S CB 1.336 64.546 63.200 0.016 0.000 1.007 724 S HN 0.826 nan 8.310 nan 0.000 0.474 725 V N 2.725 122.735 119.914 0.161 0.000 2.628 725 V HA 0.793 4.917 4.120 0.006 0.000 0.306 725 V C -0.951 175.213 176.094 0.117 0.000 1.045 725 V CA -1.016 61.366 62.300 0.137 0.000 0.905 725 V CB 1.661 33.588 31.823 0.172 0.000 0.997 725 V HN 0.628 nan 8.190 nan 0.000 0.436 726 K N 3.054 123.504 120.400 0.084 0.000 2.389 726 K HA 0.709 5.032 4.320 0.006 0.000 0.261 726 K C -0.997 175.638 176.600 0.058 0.000 1.014 726 K CA -0.274 56.055 56.287 0.070 0.000 0.920 726 K CB 1.405 33.938 32.500 0.055 0.000 1.149 726 K HN 0.735 nan 8.250 nan 0.000 0.444 727 V N 6.193 126.137 119.914 0.050 0.000 2.459 727 V HA 0.296 4.419 4.120 0.006 0.000 0.295 727 V C -1.712 174.396 176.094 0.024 0.000 1.029 727 V CA -1.845 60.469 62.300 0.023 0.000 0.874 727 V CB 1.725 33.538 31.823 -0.016 0.000 0.985 727 V HN 0.564 nan 8.190 nan 0.000 0.438 728 P HA -0.088 nan 4.420 nan 0.000 0.214 728 P C 0.281 177.598 177.300 0.027 0.000 1.163 728 P CA 1.208 64.327 63.100 0.031 0.000 0.883 728 P CB 0.266 31.984 31.700 0.029 0.000 0.788 729 D N -1.197 119.207 120.400 0.006 0.000 2.607 729 D HA 0.175 4.819 4.640 0.006 0.000 0.318 729 D C -2.377 173.888 176.300 -0.058 0.000 1.212 729 D CA -2.359 51.642 54.000 0.001 0.000 0.861 729 D CB 0.087 40.897 40.800 0.017 0.000 1.064 729 D HN 0.058 nan 8.370 nan 0.000 0.500 730 P HA 0.122 nan 4.420 nan 0.000 0.271 730 P C -0.718 176.337 177.300 -0.408 0.000 1.233 730 P CA -0.175 62.745 63.100 -0.301 0.000 0.789 730 P CB 1.146 32.628 31.700 -0.363 0.000 0.951 731 K N 1.109 121.158 120.400 -0.585 0.000 2.378 731 K HA 0.562 4.885 4.320 0.006 0.000 0.252 731 K C -0.849 175.370 176.600 -0.635 0.000 0.931 731 K CA -0.421 55.616 56.287 -0.417 0.000 0.794 731 K CB 1.608 33.993 32.500 -0.192 0.000 1.181 731 K HN 0.352 nan 8.250 nan 0.000 0.425 732 F N 0.243 120.245 119.950 0.087 0.000 2.551 732 F HA 0.142 4.672 4.527 0.005 0.000 0.316 732 F C 1.279 177.133 175.800 0.090 0.000 1.089 732 F CA -0.863 57.190 58.000 0.089 0.000 0.915 732 F CB 2.181 41.264 39.000 0.137 0.000 1.186 732 F HN 0.557 nan 8.300 nan 0.000 0.456 733 S N -0.422 115.415 115.700 0.228 0.000 2.603 733 S HA 0.184 4.658 4.470 0.006 0.000 0.220 733 S C 0.174 174.831 174.600 0.096 0.000 0.967 733 S CA 0.261 58.533 58.200 0.119 0.000 0.920 733 S CB -0.691 62.552 63.200 0.071 0.000 0.773 733 S HN 0.610 nan 8.310 nan 0.000 0.529 734 S N -0.916 114.872 115.700 0.146 0.000 2.611 734 S HA 0.406 4.879 4.470 0.006 0.000 0.268 734 S C -0.036 174.632 174.600 0.113 0.000 1.156 734 S CA -0.779 57.459 58.200 0.063 0.000 0.817 734 S CB 1.147 64.363 63.200 0.027 0.000 1.122 734 S HN -0.073 nan 8.310 nan 0.000 0.466 735 Q N 0.954 120.764 119.800 0.017 0.000 2.369 735 Q HA 0.008 4.352 4.340 0.006 0.000 0.206 735 Q C 1.407 177.515 176.000 0.179 0.000 0.963 735 Q CA 1.862 57.723 55.803 0.097 0.000 0.894 735 Q CB -0.531 28.221 28.738 0.022 0.000 0.965 735 Q HN 0.959 nan 8.270 nan 0.000 0.475 736 T N -2.367 112.215 114.554 0.046 0.000 3.163 736 T HA 0.186 4.539 4.350 0.006 0.000 0.252 736 T C 0.159 174.774 174.700 -0.141 0.000 1.056 736 T CA -0.289 61.765 62.100 -0.076 0.000 0.947 736 T CB -0.093 68.604 68.868 -0.285 0.000 1.016 736 T HN 0.217 nan 8.240 nan 0.000 0.554 737 K N 1.734 122.024 120.400 -0.184 0.000 3.177 737 K HA -0.207 4.116 4.320 0.006 0.000 0.266 737 K C 0.028 176.520 176.600 -0.180 0.000 0.937 737 K CA 0.792 56.788 56.287 -0.486 0.000 0.702 737 K CB -1.231 30.570 32.500 -1.166 0.000 1.365 737 K HN 0.508 nan 8.250 nan 0.000 0.466 738 D N 0.328 120.706 120.400 -0.037 0.000 2.213 738 D HA -0.045 4.599 4.640 0.006 0.000 0.205 738 D C 0.585 176.926 176.300 0.069 0.000 0.961 738 D CA 0.927 54.922 54.000 -0.007 0.000 0.853 738 D CB 0.312 41.097 40.800 -0.025 0.000 0.967 738 D HN 0.349 nan 8.370 nan 0.000 0.496 739 K N 0.926 121.407 120.400 0.136 0.000 2.397 739 K HA 0.296 4.619 4.320 0.006 0.000 0.253 739 K C -1.364 175.355 176.600 0.198 0.000 0.932 739 K CA -0.730 55.642 56.287 0.141 0.000 0.795 739 K CB 1.938 34.488 32.500 0.083 0.000 1.159 739 K HN -0.174 nan 8.250 nan 0.000 0.424 740 L N 6.037 127.296 121.223 0.061 0.000 2.265 740 L HA 0.244 4.588 4.340 0.006 0.000 0.288 740 L C 0.054 176.825 176.870 -0.165 0.000 1.058 740 L CA 0.078 54.831 54.840 -0.144 0.000 0.809 740 L CB 1.469 43.217 42.059 -0.517 0.000 1.179 740 L HN 0.580 nan 8.230 nan 0.000 0.429 741 V N 0.615 120.425 119.914 -0.173 0.000 3.319 741 V HA 0.366 4.490 4.120 0.006 0.000 0.317 741 V C 0.620 176.636 176.094 -0.129 0.000 1.411 741 V CA -0.068 62.164 62.300 -0.112 0.000 1.112 741 V CB -0.188 31.604 31.823 -0.052 0.000 1.031 741 V HN 0.741 nan 8.190 nan 0.000 0.448 742 S N 2.064 117.651 115.700 -0.188 0.000 2.498 742 S HA 0.217 4.690 4.470 0.006 0.000 0.314 742 S C 1.514 176.058 174.600 -0.093 0.000 1.141 742 S CA 0.455 58.568 58.200 -0.145 0.000 1.087 742 S CB 0.738 63.831 63.200 -0.178 0.000 1.178 742 S HN 0.680 nan 8.310 nan 0.000 0.533 743 S N 3.273 118.937 115.700 -0.060 0.000 2.381 743 S HA -0.246 4.228 4.470 0.006 0.000 0.230 743 S C 2.280 176.868 174.600 -0.020 0.000 1.052 743 S CA 1.747 59.927 58.200 -0.033 0.000 1.068 743 S CB -0.304 62.883 63.200 -0.022 0.000 0.918 743 S HN 0.934 nan 8.310 nan 0.000 0.448 744 E N 1.579 121.767 120.200 -0.021 0.000 2.331 744 E HA -0.135 4.219 4.350 0.006 0.000 0.199 744 E C 1.846 178.447 176.600 0.003 0.000 1.008 744 E CA 1.096 57.492 56.400 -0.007 0.000 0.843 744 E CB -0.630 29.065 29.700 -0.008 0.000 0.761 744 E HN 0.460 nan 8.360 nan 0.000 0.507 745 V N 1.513 121.421 119.914 -0.010 0.000 2.548 745 V HA -0.190 3.933 4.120 0.006 0.000 0.249 745 V C 2.664 178.787 176.094 0.049 0.000 1.055 745 V CA 1.832 64.139 62.300 0.011 0.000 1.065 745 V CB -0.665 31.141 31.823 -0.028 0.000 0.681 745 V HN 0.262 nan 8.190 nan 0.000 0.462 746 K N 0.582 121.006 120.400 0.039 0.000 2.032 746 K HA -0.207 4.117 4.320 0.006 0.000 0.209 746 K C 2.300 178.943 176.600 0.072 0.000 1.048 746 K CA 2.093 58.421 56.287 0.067 0.000 0.927 746 K CB -0.188 32.341 32.500 0.048 0.000 0.712 746 K HN 0.510 nan 8.250 nan 0.000 0.441 747 S N 0.746 116.476 115.700 0.050 0.000 2.368 747 S HA -0.115 4.358 4.470 0.006 0.000 0.224 747 S C 2.118 176.752 174.600 0.056 0.000 1.029 747 S CA 1.023 59.250 58.200 0.045 0.000 0.988 747 S CB -0.345 62.872 63.200 0.029 0.000 0.838 747 S HN 0.515 nan 8.310 nan 0.000 0.462 748 A N 1.607 124.463 122.820 0.061 0.000 1.873 748 A HA -0.104 4.219 4.320 0.006 0.000 0.218 748 A C 2.383 180.034 177.584 0.112 0.000 1.193 748 A CA 1.968 54.050 52.037 0.073 0.000 0.629 748 A CB -1.088 17.954 19.000 0.071 0.000 0.826 748 A HN 0.361 nan 8.150 nan 0.000 0.447 749 V N -0.353 119.648 119.914 0.145 0.000 2.358 749 V HA -0.224 3.899 4.120 0.006 0.000 0.246 749 V C 2.461 178.671 176.094 0.193 0.000 1.047 749 V CA 2.176 64.605 62.300 0.216 0.000 1.035 749 V CB -0.758 31.213 31.823 0.247 0.000 0.658 749 V HN 0.727 nan 8.190 nan 0.000 0.452 750 E N 0.037 120.315 120.200 0.129 0.000 2.031 750 E HA -0.274 4.080 4.350 0.006 0.000 0.193 750 E C 2.334 178.964 176.600 0.049 0.000 0.994 750 E CA 1.597 58.047 56.400 0.084 0.000 0.800 750 E CB -0.084 29.653 29.700 0.062 0.000 0.752 750 E HN 0.672 nan 8.360 nan 0.000 0.447 751 Q N -0.182 119.640 119.800 0.036 0.000 2.045 751 Q HA -0.246 4.098 4.340 0.006 0.000 0.206 751 Q C 2.388 178.366 176.000 -0.037 0.000 0.991 751 Q CA 1.745 57.550 55.803 0.002 0.000 0.851 751 Q CB -0.107 28.633 28.738 0.004 0.000 0.911 751 Q HN 0.276 nan 8.270 nan 0.000 0.418 752 Q N -0.295 119.480 119.800 -0.041 0.000 2.084 752 Q HA -0.102 4.242 4.340 0.006 0.000 0.202 752 Q C 2.102 177.932 176.000 -0.284 0.000 0.978 752 Q CA 1.098 56.771 55.803 -0.217 0.000 0.844 752 Q CB -0.238 28.395 28.738 -0.175 0.000 0.898 752 Q HN 0.438 nan 8.270 nan 0.000 0.426 753 M N 0.584 120.199 119.600 0.026 0.000 2.117 753 M HA -0.133 4.350 4.480 0.006 0.000 0.262 753 M C 1.705 178.005 176.300 -0.000 0.000 1.065 753 M CA 1.240 56.626 55.300 0.142 0.000 1.114 753 M CB -1.137 31.555 32.600 0.153 0.000 1.361 753 M HN 0.289 nan 8.290 nan 0.000 0.408 754 N N -0.225 118.460 118.700 -0.025 0.000 2.069 754 N HA -0.207 4.536 4.740 0.006 0.000 0.191 754 N C 1.782 177.259 175.510 -0.054 0.000 1.031 754 N CA 1.436 54.463 53.050 -0.038 0.000 0.852 754 N CB -0.045 38.428 38.487 -0.023 0.000 1.018 754 N HN 0.412 nan 8.380 nan 0.000 0.423 755 E N 1.111 121.266 120.200 -0.074 0.000 2.016 755 E HA -0.114 4.240 4.350 0.006 0.000 0.190 755 E C 2.045 178.595 176.600 -0.082 0.000 0.985 755 E CA 0.689 57.044 56.400 -0.076 0.000 0.802 755 E CB 0.002 29.649 29.700 -0.088 0.000 0.762 755 E HN 0.284 nan 8.360 nan 0.000 0.448 756 L N 1.226 122.364 121.223 -0.141 0.000 2.083 756 L HA -0.160 4.184 4.340 0.006 0.000 0.209 756 L C 2.769 179.653 176.870 0.023 0.000 1.083 756 L CA 0.636 55.438 54.840 -0.062 0.000 0.752 756 L CB -0.410 41.467 42.059 -0.305 0.000 0.899 756 L HN 0.303 nan 8.230 nan 0.000 0.433 757 L N -0.108 121.043 121.223 -0.119 0.000 2.109 757 L HA -0.145 4.198 4.340 0.006 0.000 0.207 757 L C 2.768 179.494 176.870 -0.241 0.000 1.086 757 L CA 1.343 55.878 54.840 -0.509 0.000 0.760 757 L CB -0.369 41.443 42.059 -0.411 0.000 0.910 757 L HN 0.261 nan 8.230 nan 0.000 0.437 758 A N -0.161 122.587 122.820 -0.121 0.000 1.908 758 A HA -0.250 4.073 4.320 0.006 0.000 0.218 758 A C 2.028 179.586 177.584 -0.043 0.000 1.181 758 A CA 1.731 53.730 52.037 -0.063 0.000 0.627 758 A CB -0.489 18.497 19.000 -0.024 0.000 0.818 758 A HN 0.524 nan 8.150 nan 0.000 0.445 759 E N -1.630 118.559 120.200 -0.019 0.000 2.077 759 E HA -0.234 4.120 4.350 0.006 0.000 0.193 759 E C 1.880 178.492 176.600 0.020 0.000 0.989 759 E CA 1.545 57.955 56.400 0.016 0.000 0.800 759 E CB -0.359 29.370 29.700 0.048 0.000 0.746 759 E HN 0.814 nan 8.360 nan 0.000 0.452 760 Y N 1.477 121.707 120.300 -0.116 0.000 2.097 760 Y HA -0.296 4.257 4.550 0.006 0.000 0.282 760 Y C 2.060 177.855 175.900 -0.175 0.000 1.152 760 Y CA 1.289 59.317 58.100 -0.119 0.000 1.136 760 Y CB -0.237 38.024 38.460 -0.331 0.000 0.975 760 Y HN -0.034 nan 8.280 nan 0.000 0.498 761 L N -0.191 120.870 121.223 -0.269 0.000 1.990 761 L HA -0.269 4.074 4.340 0.006 0.000 0.213 761 L C 2.384 179.036 176.870 -0.364 0.000 1.072 761 L CA 1.546 56.069 54.840 -0.528 0.000 0.755 761 L CB -1.749 39.849 42.059 -0.768 0.000 0.889 761 L HN 0.344 nan 8.230 nan 0.000 0.432 762 L N -0.552 120.583 121.223 -0.147 0.000 2.083 762 L HA -0.177 4.166 4.340 0.006 0.000 0.209 762 L C 2.459 179.292 176.870 -0.061 0.000 1.083 762 L CA 1.483 56.314 54.840 -0.016 0.000 0.752 762 L CB -0.858 41.219 42.059 0.030 0.000 0.899 762 L HN 0.397 nan 8.230 nan 0.000 0.433 763 E N -0.939 119.197 120.200 -0.107 0.000 2.371 763 E HA 0.015 4.369 4.350 0.006 0.000 0.194 763 E C 0.131 176.641 176.600 -0.150 0.000 1.012 763 E CA 0.240 56.587 56.400 -0.088 0.000 0.860 763 E CB 0.090 29.770 29.700 -0.034 0.000 0.811 763 E HN 0.486 nan 8.360 nan 0.000 0.502 764 N N 1.046 119.565 118.700 -0.302 0.000 2.844 764 N HA 0.125 4.869 4.740 0.006 0.000 0.268 764 N C -2.372 172.968 175.510 -0.283 0.000 1.574 764 N CA -1.019 51.830 53.050 -0.334 0.000 0.838 764 N CB 1.546 39.650 38.487 -0.638 0.000 1.177 764 N HN -0.057 nan 8.380 nan 0.000 0.495 765 P HA -0.123 nan 4.420 nan 0.000 0.215 765 P C 1.434 178.709 177.300 -0.043 0.000 1.157 765 P CA 1.586 64.658 63.100 -0.046 0.000 0.874 765 P CB 0.373 32.076 31.700 0.004 0.000 0.790 766 T N -0.617 113.912 114.554 -0.041 0.000 2.684 766 T HA -0.168 4.186 4.350 0.006 0.000 0.267 766 T C 1.441 176.114 174.700 -0.044 0.000 1.036 766 T CA 1.604 63.692 62.100 -0.019 0.000 1.148 766 T CB -1.112 67.757 68.868 0.003 0.000 0.863 766 T HN 0.225 nan 8.240 nan 0.000 0.436 767 D N 1.305 121.661 120.400 -0.073 0.000 2.092 767 D HA -0.092 4.552 4.640 0.006 0.000 0.193 767 D C 2.516 178.672 176.300 -0.240 0.000 0.994 767 D CA 1.370 55.320 54.000 -0.082 0.000 0.828 767 D CB -0.243 40.534 40.800 -0.038 0.000 0.963 767 D HN 0.382 nan 8.370 nan 0.000 0.450 768 A N 1.588 124.219 122.820 -0.316 0.000 1.892 768 A HA -0.270 4.053 4.320 0.006 0.000 0.218 768 A C 2.114 179.522 177.584 -0.293 0.000 1.188 768 A CA 2.142 53.926 52.037 -0.422 0.000 0.631 768 A CB -0.614 18.056 19.000 -0.550 0.000 0.822 768 A HN 0.160 nan 8.150 nan 0.000 0.447 769 K N -0.413 119.911 120.400 -0.128 0.000 2.002 769 K HA -0.109 4.214 4.320 0.006 0.000 0.209 769 K C 1.871 178.378 176.600 -0.156 0.000 1.048 769 K CA 1.725 57.962 56.287 -0.085 0.000 0.930 769 K CB -0.366 32.166 32.500 0.054 0.000 0.714 769 K HN 0.501 nan 8.250 nan 0.000 0.438 770 I N 0.777 121.272 120.570 -0.126 0.000 2.208 770 I HA -0.298 3.875 4.170 0.006 0.000 0.245 770 I C 2.198 178.185 176.117 -0.218 0.000 1.097 770 I CA 1.067 62.299 61.300 -0.113 0.000 1.363 770 I CB -0.222 37.753 38.000 -0.041 0.000 1.051 770 I HN 0.032 nan 8.210 nan 0.000 0.413 771 V N 0.161 119.853 119.914 -0.371 0.000 2.307 771 V HA -0.204 3.919 4.120 0.006 0.000 0.245 771 V C 2.439 178.214 176.094 -0.531 0.000 1.045 771 V CA 1.425 63.350 62.300 -0.625 0.000 1.024 771 V CB -0.403 30.796 31.823 -1.039 0.000 0.651 771 V HN 0.230 nan 8.190 nan 0.000 0.449 772 V N 1.180 120.814 119.914 -0.466 0.000 2.392 772 V HA -0.223 3.900 4.120 0.006 0.000 0.249 772 V C 2.642 178.542 176.094 -0.323 0.000 1.059 772 V CA 2.234 64.270 62.300 -0.440 0.000 1.051 772 V CB -1.500 29.900 31.823 -0.704 0.000 0.658 772 V HN 0.618 nan 8.190 nan 0.000 0.455 773 G N -0.431 108.216 108.800 -0.255 0.000 2.459 773 G HA2 -0.344 3.620 3.960 0.006 0.000 0.217 773 G HA3 -0.344 3.620 3.960 0.006 0.000 0.217 773 G C 1.632 176.471 174.900 -0.101 0.000 1.183 773 G CA 1.173 46.198 45.100 -0.126 0.000 0.776 773 G HN 0.498 nan 8.290 nan 0.000 0.552 774 K N -0.009 120.309 120.400 -0.138 0.000 2.063 774 K HA -0.114 4.210 4.320 0.006 0.000 0.208 774 K C 2.483 179.042 176.600 -0.069 0.000 1.048 774 K CA 1.325 57.557 56.287 -0.093 0.000 0.928 774 K CB -0.189 32.223 32.500 -0.147 0.000 0.713 774 K HN 0.258 nan 8.250 nan 0.000 0.442 775 I N 1.693 122.179 120.570 -0.140 0.000 2.142 775 I HA -0.290 3.883 4.170 0.006 0.000 0.240 775 I C 2.414 178.509 176.117 -0.036 0.000 1.078 775 I CA 1.155 62.404 61.300 -0.084 0.000 1.343 775 I CB -1.299 36.623 38.000 -0.129 0.000 1.046 775 I HN 0.181 nan 8.210 nan 0.000 0.405 776 I N 0.989 121.527 120.570 -0.053 0.000 2.118 776 I HA -0.333 3.841 4.170 0.006 0.000 0.241 776 I C 2.468 178.590 176.117 0.008 0.000 1.070 776 I CA 1.742 63.034 61.300 -0.013 0.000 1.327 776 I CB -1.240 36.758 38.000 -0.003 0.000 1.034 776 I HN 0.350 nan 8.210 nan 0.000 0.405 777 D N 0.644 121.050 120.400 0.011 0.000 2.123 777 D HA -0.171 4.473 4.640 0.006 0.000 0.196 777 D C 2.157 178.485 176.300 0.046 0.000 0.992 777 D CA 1.693 55.712 54.000 0.033 0.000 0.833 777 D CB 0.360 41.189 40.800 0.048 0.000 0.954 777 D HN 0.333 nan 8.370 nan 0.000 0.455 778 A N 1.115 123.970 122.820 0.059 0.000 1.858 778 A HA -0.086 4.237 4.320 0.006 0.000 0.216 778 A C 2.408 180.017 177.584 0.041 0.000 1.190 778 A CA 2.468 54.551 52.037 0.076 0.000 0.617 778 A CB -0.876 18.184 19.000 0.100 0.000 0.827 778 A HN 0.292 nan 8.150 nan 0.000 0.443 779 A N -0.468 122.370 122.820 0.029 0.000 1.978 779 A HA -0.170 4.154 4.320 0.006 0.000 0.220 779 A C 2.231 179.824 177.584 0.014 0.000 1.170 779 A CA 1.673 53.722 52.037 0.020 0.000 0.636 779 A CB -0.416 18.593 19.000 0.016 0.000 0.810 779 A HN 0.586 nan 8.150 nan 0.000 0.448 780 R N -0.608 119.901 120.500 0.015 0.000 2.064 780 R HA 0.009 4.352 4.340 0.006 0.000 0.228 780 R C 2.594 178.896 176.300 0.003 0.000 1.144 780 R CA 1.248 57.354 56.100 0.010 0.000 0.932 780 R CB -0.578 29.730 30.300 0.014 0.000 0.833 780 R HN 0.453 nan 8.270 nan 0.000 0.429 781 A N 1.434 124.254 122.820 0.001 0.000 1.948 781 A HA -0.248 4.075 4.320 0.006 0.000 0.220 781 A C 2.151 179.721 177.584 -0.023 0.000 1.177 781 A CA 1.721 53.747 52.037 -0.019 0.000 0.636 781 A CB -0.601 18.377 19.000 -0.037 0.000 0.815 781 A HN 0.303 nan 8.150 nan 0.000 0.449 782 R N -0.153 120.340 120.500 -0.011 0.000 2.088 782 R HA -0.186 4.158 4.340 0.006 0.000 0.232 782 R C 2.021 178.317 176.300 -0.008 0.000 1.136 782 R CA 2.018 58.112 56.100 -0.009 0.000 0.926 782 R CB -0.430 29.873 30.300 0.005 0.000 0.837 782 R HN 0.636 nan 8.270 nan 0.000 0.429 783 E N -0.297 119.901 120.200 -0.002 0.000 2.265 783 E HA -0.152 4.201 4.350 0.006 0.000 0.196 783 E C 1.832 178.429 176.600 -0.005 0.000 0.996 783 E CA 0.802 57.201 56.400 -0.002 0.000 0.832 783 E CB -0.012 29.689 29.700 0.001 0.000 0.756 783 E HN 0.517 nan 8.360 nan 0.000 0.491 784 A N 1.454 124.269 122.820 -0.008 0.000 1.902 784 A HA -0.103 4.221 4.320 0.006 0.000 0.217 784 A C 2.389 179.965 177.584 -0.014 0.000 1.181 784 A CA 1.577 53.608 52.037 -0.010 0.000 0.623 784 A CB -0.527 18.465 19.000 -0.012 0.000 0.818 784 A HN 0.296 nan 8.150 nan 0.000 0.443 785 A N -0.379 122.429 122.820 -0.019 0.000 1.969 785 A HA -0.135 4.188 4.320 0.006 0.000 0.218 785 A C 2.241 179.817 177.584 -0.015 0.000 1.169 785 A CA 1.592 53.616 52.037 -0.021 0.000 0.635 785 A CB -0.499 18.484 19.000 -0.029 0.000 0.810 785 A HN 0.568 nan 8.150 nan 0.000 0.445 786 R N -0.118 120.375 120.500 -0.011 0.000 2.070 786 R HA -0.138 4.205 4.340 0.006 0.000 0.232 786 R C 2.281 178.577 176.300 -0.007 0.000 1.138 786 R CA 1.718 57.813 56.100 -0.007 0.000 0.936 786 R CB -0.335 29.962 30.300 -0.004 0.000 0.839 786 R HN 0.511 nan 8.270 nan 0.000 0.429 787 R N -0.018 120.478 120.500 -0.006 0.000 2.120 787 R HA -0.066 4.277 4.340 0.006 0.000 0.234 787 R C 2.214 178.510 176.300 -0.007 0.000 1.123 787 R CA 1.187 57.284 56.100 -0.006 0.000 0.975 787 R CB -0.310 29.987 30.300 -0.005 0.000 0.866 787 R HN 0.303 nan 8.270 nan 0.000 0.446 788 A N 1.353 124.168 122.820 -0.009 0.000 2.121 788 A HA -0.149 4.175 4.320 0.006 0.000 0.218 788 A C 2.072 179.651 177.584 -0.009 0.000 1.154 788 A CA 0.944 52.975 52.037 -0.010 0.000 0.679 788 A CB -0.457 18.535 19.000 -0.013 0.000 0.795 788 A HN 0.277 nan 8.150 nan 0.000 0.458 789 R N 0.018 120.514 120.500 -0.008 0.000 2.062 789 R HA -0.170 4.173 4.340 0.006 0.000 0.231 789 R C 1.724 178.021 176.300 -0.006 0.000 1.136 789 R CA 1.942 58.038 56.100 -0.007 0.000 0.948 789 R CB -0.273 30.024 30.300 -0.006 0.000 0.845 789 R HN 0.419 nan 8.270 nan 0.000 0.430 790 E N 0.506 120.703 120.200 -0.005 0.000 2.047 790 E HA -0.119 4.235 4.350 0.006 0.000 0.191 790 E C 0.806 177.404 176.600 -0.004 0.000 0.987 790 E CA 1.107 57.504 56.400 -0.004 0.000 0.799 790 E CB -0.040 29.658 29.700 -0.004 0.000 0.752 790 E HN 0.201 nan 8.360 nan 0.000 0.449 791 M N 1.930 121.527 119.600 -0.005 0.000 3.742 791 M HA 0.076 4.559 4.480 0.006 0.000 0.197 791 M C -0.511 175.785 176.300 -0.006 0.000 1.417 791 M CA 0.159 55.456 55.300 -0.005 0.000 1.653 791 M CB -0.825 31.772 32.600 -0.005 0.000 1.079 791 M HN -0.052 nan 8.290 nan 0.000 0.558 792 T N 0.000 114.551 114.554 -0.005 0.000 3.816 792 T HA 0.000 4.354 4.350 0.006 0.000 0.228 792 T CA 0.000 62.097 62.100 -0.005 0.000 1.349 792 T CB 0.000 68.865 68.868 -0.005 0.000 0.612 792 T HN 0.000 nan 8.240 nan 0.000 0.658