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 1n11_1_A DATA FIRST_RESID 405 DATA SEQUENCE LTPLHVASFM GHLPIVKNLL QRGASPNVSN VKVETPLHMA ARAGHTEVAK DATA SEQUENCE YLLQNKAKVN AKAKDDQTPL HCAARIGHTN MVKLLLENNA NPNLATTAGH DATA SEQUENCE TPLHIAAREG HVETVLALLE KEASQACMTK KGFTPLHVAA KYGKVRVAEL DATA SEQUENCE LLERDAHPNA AGKNGLTPLH VAVHHNNLDI VKLLLPRGGS PHSPAWNGYT DATA SEQUENCE PLHIAAKQNQ VEVARSLLQY GGSANAESVQ GVTPLHLAAQ EGHAEMVALL DATA SEQUENCE LSKQANGNLG NKSGLTPLHL VAQEGHVPVA DVLIKHGVMV DATTRMGYTP DATA SEQUENCE LHVASHYGNI KLVKFLLQHQ ADVNAKTKLG YSPLHQAAQQ GHTDIVTLLL DATA SEQUENCE KNGASPNEVS SDGTTPLAIA KRLGYISVTD VLKVVTDETS FVLXXXXHRM DATA SEQUENCE SFPETVDE 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 405 L HA 0.000 nan 4.340 nan 0.000 0.249 405 L C 0.000 176.744 176.870 -0.210 0.000 1.165 405 L CA 0.000 54.652 54.840 -0.314 0.000 0.813 405 L CB 0.000 41.958 42.059 -0.169 0.000 0.961 406 T N -1.128 113.272 114.554 -0.256 0.000 2.754 406 T HA 0.350 4.701 4.350 0.001 0.000 0.286 406 T C -1.946 172.787 174.700 0.055 0.000 0.997 406 T CA -1.331 60.746 62.100 -0.039 0.000 0.982 406 T CB 1.069 69.969 68.868 0.055 0.000 1.027 406 T HN 0.308 nan 8.240 nan 0.000 0.529 407 P HA 0.009 nan 4.420 nan 0.000 0.218 407 P C 1.540 178.905 177.300 0.107 0.000 1.149 407 P CA 0.188 63.333 63.100 0.075 0.000 0.817 407 P CB -0.044 31.691 31.700 0.059 0.000 0.785 408 L N -1.516 119.785 121.223 0.131 0.000 2.201 408 L HA -0.122 4.218 4.340 0.001 0.000 0.212 408 L C 1.955 178.901 176.870 0.127 0.000 1.105 408 L CA 1.994 56.906 54.840 0.120 0.000 0.775 408 L CB -1.137 40.984 42.059 0.104 0.000 0.913 408 L HN 0.008 nan 8.230 nan 0.000 0.440 409 H N -1.589 117.499 119.070 0.029 0.000 2.333 409 H HA -0.036 4.520 4.556 0.001 0.000 0.302 409 H C 2.157 177.516 175.328 0.052 0.000 1.075 409 H CA 1.846 57.910 56.048 0.027 0.000 1.348 409 H CB -0.412 29.341 29.762 -0.016 0.000 1.393 409 H HN 0.216 nan 8.280 nan 0.000 0.509 410 V N 0.232 120.253 119.914 0.178 0.000 2.343 410 V HA -0.219 3.901 4.120 0.001 0.000 0.247 410 V C 2.604 178.750 176.094 0.085 0.000 1.051 410 V CA 1.515 63.897 62.300 0.138 0.000 1.036 410 V CB -1.378 30.508 31.823 0.106 0.000 0.654 410 V HN 0.507 nan 8.190 nan 0.000 0.451 411 A N 0.832 123.693 122.820 0.070 0.000 1.841 411 A HA -0.226 4.094 4.320 0.001 0.000 0.216 411 A C 2.516 180.060 177.584 -0.066 0.000 1.199 411 A CA 2.641 54.685 52.037 0.011 0.000 0.621 411 A CB -1.186 17.852 19.000 0.063 0.000 0.835 411 A HN 0.512 nan 8.150 nan 0.000 0.445 412 S N -0.982 114.727 115.700 0.014 0.000 2.368 412 S HA -0.222 4.248 4.470 0.001 0.000 0.226 412 S C 1.711 176.377 174.600 0.109 0.000 1.044 412 S CA 1.806 60.026 58.200 0.033 0.000 1.062 412 S CB -0.635 62.593 63.200 0.047 0.000 0.931 412 S HN 0.586 nan 8.310 nan 0.000 0.440 413 F N 1.726 121.677 119.950 0.002 0.000 2.171 413 F HA -0.055 4.473 4.527 0.001 0.000 0.300 413 F C 2.020 177.860 175.800 0.067 0.000 1.090 413 F CA 1.179 59.218 58.000 0.063 0.000 1.293 413 F CB -0.243 38.772 39.000 0.025 0.000 1.013 413 F HN 0.103 nan 8.300 nan 0.000 0.486 414 M N 0.030 119.508 119.600 -0.202 0.000 2.492 414 M HA 0.225 4.705 4.480 0.001 0.000 0.262 414 M C 1.581 177.432 176.300 -0.748 0.000 1.090 414 M CA 1.040 56.019 55.300 -0.534 0.000 1.110 414 M CB -1.706 30.308 32.600 -0.976 0.000 1.407 414 M HN 0.277 nan 8.290 nan 0.000 0.470 415 G N 1.818 110.105 108.800 -0.854 0.000 2.341 415 G HA2 -0.201 3.759 3.960 0.001 0.000 0.278 415 G HA3 -0.201 3.759 3.960 0.001 0.000 0.278 415 G C -0.476 174.189 174.900 -0.391 0.000 1.111 415 G CA -0.183 44.233 45.100 -1.139 0.000 0.982 415 G HN 0.571 nan 8.290 nan 0.000 0.502 416 H N 0.026 118.938 119.070 -0.263 0.000 2.482 416 H HA 0.321 4.878 4.556 0.001 0.000 0.231 416 H C 1.577 176.804 175.328 -0.169 0.000 1.612 416 H CA -0.731 55.213 56.048 -0.172 0.000 1.279 416 H CB 0.703 30.404 29.762 -0.102 0.000 1.562 416 H HN 0.274 nan 8.280 nan 0.000 0.553 417 L N 3.496 124.659 121.223 -0.101 0.000 2.051 417 L HA -0.089 4.251 4.340 0.001 0.000 0.214 417 L C -0.921 175.845 176.870 -0.173 0.000 1.076 417 L CA 1.700 56.414 54.840 -0.210 0.000 0.758 417 L CB -0.968 40.935 42.059 -0.260 0.000 0.890 417 L HN 0.320 nan 8.230 nan 0.000 0.433 418 P HA -0.230 nan 4.420 nan 0.000 0.208 418 P C 2.067 179.341 177.300 -0.044 0.000 1.180 418 P CA 2.058 65.113 63.100 -0.074 0.000 0.935 418 P CB -0.058 31.599 31.700 -0.073 0.000 0.785 419 I N -1.178 119.382 120.570 -0.017 0.000 2.118 419 I HA -0.254 3.917 4.170 0.001 0.000 0.241 419 I C 2.315 178.446 176.117 0.024 0.000 1.070 419 I CA 1.524 62.833 61.300 0.015 0.000 1.327 419 I CB -1.093 36.940 38.000 0.055 0.000 1.034 419 I HN -0.179 nan 8.210 nan 0.000 0.405 420 V N 0.986 120.907 119.914 0.013 0.000 2.324 420 V HA -0.334 3.787 4.120 0.001 0.000 0.250 420 V C 2.488 178.609 176.094 0.045 0.000 1.060 420 V CA 1.971 64.281 62.300 0.017 0.000 1.042 420 V CB -0.775 31.034 31.823 -0.024 0.000 0.650 420 V HN 0.422 nan 8.190 nan 0.000 0.450 421 K N -0.101 120.307 120.400 0.013 0.000 2.002 421 K HA -0.219 4.101 4.320 0.001 0.000 0.209 421 K C 2.150 178.805 176.600 0.092 0.000 1.048 421 K CA 1.732 58.086 56.287 0.111 0.000 0.930 421 K CB -0.432 32.114 32.500 0.077 0.000 0.714 421 K HN 0.394 nan 8.250 nan 0.000 0.438 422 N N 1.584 120.314 118.700 0.050 0.000 2.007 422 N HA -0.173 4.567 4.740 0.001 0.000 0.197 422 N C 1.757 177.294 175.510 0.047 0.000 1.050 422 N CA 1.499 54.574 53.050 0.042 0.000 0.856 422 N CB -0.470 38.032 38.487 0.025 0.000 1.050 422 N HN 0.066 nan 8.380 nan 0.000 0.423 423 L N 0.116 121.368 121.223 0.047 0.000 2.089 423 L HA -0.199 4.141 4.340 0.001 0.000 0.213 423 L C 2.264 179.165 176.870 0.052 0.000 1.079 423 L CA 0.945 55.814 54.840 0.048 0.000 0.758 423 L CB -0.416 41.675 42.059 0.053 0.000 0.891 423 L HN 0.262 nan 8.230 nan 0.000 0.433 424 L N -1.346 119.916 121.223 0.066 0.000 2.179 424 L HA -0.150 4.190 4.340 0.001 0.000 0.208 424 L C 2.575 179.478 176.870 0.054 0.000 1.096 424 L CA 0.823 55.703 54.840 0.067 0.000 0.779 424 L CB -0.355 41.762 42.059 0.097 0.000 0.922 424 L HN 0.287 nan 8.230 nan 0.000 0.443 425 Q N 0.065 119.899 119.800 0.057 0.000 2.049 425 Q HA -0.092 4.248 4.340 0.001 0.000 0.198 425 Q C 1.646 177.665 176.000 0.032 0.000 0.971 425 Q CA 0.960 56.789 55.803 0.043 0.000 0.833 425 Q CB -0.036 28.730 28.738 0.046 0.000 0.896 425 Q HN 0.363 nan 8.270 nan 0.000 0.434 426 R N 0.145 120.664 120.500 0.033 0.000 2.514 426 R HA -0.007 4.334 4.340 0.001 0.000 0.216 426 R C 0.668 176.983 176.300 0.025 0.000 1.295 426 R CA 0.518 56.634 56.100 0.026 0.000 1.246 426 R CB -0.376 29.939 30.300 0.026 0.000 1.057 426 R HN 0.487 nan 8.270 nan 0.000 0.490 427 G N -0.362 108.454 108.800 0.026 0.000 2.199 427 G HA2 -0.340 3.620 3.960 0.001 0.000 0.254 427 G HA3 -0.340 3.620 3.960 0.001 0.000 0.254 427 G C 0.317 175.234 174.900 0.028 0.000 0.982 427 G CA -0.046 45.068 45.100 0.024 0.000 0.632 427 G HN 0.555 nan 8.290 nan 0.000 0.529 428 A N 0.404 123.245 122.820 0.034 0.000 2.477 428 A HA 0.664 4.985 4.320 0.001 0.000 0.246 428 A C 0.891 178.499 177.584 0.040 0.000 1.078 428 A CA 1.173 53.234 52.037 0.040 0.000 0.770 428 A CB 0.390 19.419 19.000 0.047 0.000 1.011 428 A HN 2.011 nan 8.150 nan 0.000 0.494 429 S N 2.282 118.006 115.700 0.041 0.000 2.593 429 S HA 0.630 5.100 4.470 0.001 0.000 0.297 429 S C -2.064 172.562 174.600 0.042 0.000 1.112 429 S CA -1.163 57.059 58.200 0.038 0.000 1.043 429 S CB 1.440 64.659 63.200 0.032 0.000 1.054 429 S HN 0.383 nan 8.310 nan 0.000 0.516 430 P HA 0.029 nan 4.420 nan 0.000 0.215 430 P C -0.474 176.839 177.300 0.022 0.000 1.157 430 P CA 1.112 64.227 63.100 0.024 0.000 0.863 430 P CB -0.147 31.568 31.700 0.024 0.000 0.787 431 N N -1.204 117.517 118.700 0.035 0.000 2.621 431 N HA 0.143 4.883 4.740 0.001 0.000 0.237 431 N C 0.537 176.078 175.510 0.053 0.000 0.997 431 N CA -0.282 52.795 53.050 0.045 0.000 0.918 431 N CB 0.805 39.316 38.487 0.041 0.000 1.122 431 N HN -0.217 nan 8.380 nan 0.000 0.510 432 V N 0.197 120.157 119.914 0.077 0.000 2.283 432 V HA -0.005 4.116 4.120 0.001 0.000 0.222 432 V C 1.256 177.376 176.094 0.043 0.000 1.035 432 V CA 0.578 62.917 62.300 0.065 0.000 1.028 432 V CB -0.596 31.278 31.823 0.085 0.000 0.659 432 V HN 0.543 nan 8.190 nan 0.000 0.468 433 S N 0.770 116.494 115.700 0.039 0.000 2.549 433 S HA 0.054 4.525 4.470 0.001 0.000 0.286 433 S C 0.587 175.199 174.600 0.019 0.000 1.314 433 S CA -0.205 58.006 58.200 0.018 0.000 1.062 433 S CB -0.291 62.910 63.200 0.002 0.000 0.865 433 S HN 0.518 nan 8.310 nan 0.000 0.498 434 N N 2.953 121.660 118.700 0.012 0.000 2.410 434 N HA 0.166 4.907 4.740 0.001 0.000 0.231 434 N C 0.223 175.737 175.510 0.006 0.000 1.172 434 N CA -0.061 52.996 53.050 0.012 0.000 0.849 434 N CB 0.169 38.662 38.487 0.010 0.000 1.116 434 N HN 0.263 nan 8.380 nan 0.000 0.485 435 V N -0.035 119.880 119.914 0.002 0.000 6.828 435 V HA 0.355 4.476 4.120 0.001 0.000 0.202 435 V C -0.067 176.024 176.094 -0.005 0.000 1.630 435 V CA -0.138 62.159 62.300 -0.005 0.000 0.797 435 V CB 0.270 32.085 31.823 -0.014 0.000 1.738 435 V HN 0.058 nan 8.190 nan 0.000 0.341 436 K N 0.190 120.580 120.400 -0.017 0.000 3.088 436 K HA 0.585 4.906 4.320 0.001 0.000 0.193 436 K C -1.327 175.242 176.600 -0.052 0.000 1.176 436 K CA 0.168 56.441 56.287 -0.024 0.000 0.907 436 K CB 1.291 33.782 32.500 -0.017 0.000 1.139 436 K HN 0.220 nan 8.250 nan 0.000 0.597 437 V N 0.497 120.371 119.914 -0.067 0.000 3.019 437 V HA 0.363 4.484 4.120 0.001 0.000 0.317 437 V C -0.023 175.953 176.094 -0.196 0.000 1.094 437 V CA -1.217 61.025 62.300 -0.098 0.000 1.000 437 V CB 2.070 33.857 31.823 -0.060 0.000 1.060 437 V HN 0.628 nan 8.190 nan 0.000 0.443 438 E N 0.925 120.969 120.200 -0.260 0.000 2.366 438 E HA 0.250 4.601 4.350 0.001 0.000 0.266 438 E C 0.063 176.509 176.600 -0.257 0.000 1.015 438 E CA -0.275 55.808 56.400 -0.528 0.000 0.906 438 E CB 0.687 30.203 29.700 -0.306 0.000 0.979 438 E HN 0.781 nan 8.360 nan 0.000 0.443 439 T N 0.376 114.739 114.554 -0.318 0.000 2.788 439 T HA 0.188 4.539 4.350 0.001 0.000 0.280 439 T C -1.763 172.764 174.700 -0.290 0.000 0.984 439 T CA -1.769 60.241 62.100 -0.150 0.000 0.972 439 T CB 1.042 69.929 68.868 0.032 0.000 1.039 439 T HN 0.200 nan 8.240 nan 0.000 0.530 440 P HA 0.004 nan 4.420 nan 0.000 0.220 440 P C 1.535 178.794 177.300 -0.069 0.000 1.148 440 P CA 0.195 63.083 63.100 -0.352 0.000 0.803 440 P CB -0.041 31.484 31.700 -0.292 0.000 0.782 441 L N -1.159 120.061 121.223 -0.005 0.000 2.072 441 L HA -0.133 4.207 4.340 0.001 0.000 0.205 441 L C 2.048 178.960 176.870 0.069 0.000 1.079 441 L CA 2.090 56.953 54.840 0.038 0.000 0.752 441 L CB -1.412 40.665 42.059 0.030 0.000 0.906 441 L HN -0.006 nan 8.230 nan 0.000 0.436 442 H N -0.896 118.160 119.070 -0.024 0.000 2.319 442 H HA -0.134 4.423 4.556 0.001 0.000 0.299 442 H C 2.198 177.543 175.328 0.028 0.000 1.092 442 H CA 2.365 58.414 56.048 0.002 0.000 1.302 442 H CB -0.313 29.449 29.762 -0.000 0.000 1.373 442 H HN 0.258 nan 8.280 nan 0.000 0.497 443 M N -0.145 119.560 119.600 0.175 0.000 2.149 443 M HA -0.165 4.315 4.480 0.001 0.000 0.261 443 M C 2.589 179.031 176.300 0.237 0.000 1.064 443 M CA 1.428 56.856 55.300 0.214 0.000 1.102 443 M CB -0.670 32.020 32.600 0.150 0.000 1.369 443 M HN 0.377 nan 8.290 nan 0.000 0.408 444 A N 0.972 123.870 122.820 0.130 0.000 1.835 444 A HA -0.050 4.270 4.320 0.001 0.000 0.215 444 A C 2.524 180.112 177.584 0.007 0.000 1.199 444 A CA 2.379 54.468 52.037 0.086 0.000 0.615 444 A CB -1.242 17.788 19.000 0.048 0.000 0.838 444 A HN 0.477 nan 8.150 nan 0.000 0.444 445 A N -0.449 122.361 122.820 -0.016 0.000 1.881 445 A HA -0.294 4.027 4.320 0.001 0.000 0.219 445 A C 2.264 179.801 177.584 -0.078 0.000 1.215 445 A CA 2.163 54.154 52.037 -0.077 0.000 0.648 445 A CB -0.757 18.204 19.000 -0.064 0.000 0.832 445 A HN 0.554 nan 8.150 nan 0.000 0.455 446 R N -1.061 119.445 120.500 0.011 0.000 2.115 446 R HA -0.224 4.116 4.340 0.001 0.000 0.239 446 R C 2.411 178.673 176.300 -0.062 0.000 1.133 446 R CA 1.694 57.813 56.100 0.032 0.000 0.935 446 R CB -0.631 29.758 30.300 0.149 0.000 0.853 446 R HN 0.556 nan 8.270 nan 0.000 0.433 447 A N -0.329 122.407 122.820 -0.139 0.000 2.178 447 A HA 0.008 4.328 4.320 0.001 0.000 0.218 447 A C 1.520 178.756 177.584 -0.580 0.000 1.157 447 A CA 1.330 53.083 52.037 -0.473 0.000 0.689 447 A CB -0.480 18.064 19.000 -0.760 0.000 0.787 447 A HN 0.633 nan 8.150 nan 0.000 0.465 448 G N -1.570 107.006 108.800 -0.372 0.000 2.153 448 G HA2 -0.261 3.700 3.960 0.001 0.000 0.252 448 G HA3 -0.261 3.700 3.960 0.001 0.000 0.252 448 G C 0.032 174.757 174.900 -0.293 0.000 0.994 448 G CA 0.344 45.226 45.100 -0.364 0.000 0.698 448 G HN 0.703 nan 8.290 nan 0.000 0.521 449 H N 1.878 120.875 119.070 -0.121 0.000 3.356 449 H HA 0.227 4.783 4.556 0.001 0.000 0.260 449 H C 2.114 177.393 175.328 -0.082 0.000 1.570 449 H CA 0.818 56.814 56.048 -0.087 0.000 1.547 449 H CB -0.277 29.429 29.762 -0.093 0.000 1.774 449 H HN 0.479 nan 8.280 nan 0.000 0.542 450 T N 0.658 115.230 114.554 0.030 0.000 2.580 450 T HA -0.236 4.114 4.350 0.001 0.000 0.265 450 T C 1.756 176.485 174.700 0.049 0.000 1.063 450 T CA 1.306 63.412 62.100 0.011 0.000 1.170 450 T CB 0.144 69.041 68.868 0.048 0.000 0.863 450 T HN 0.319 nan 8.240 nan 0.000 0.418 451 E N 0.717 120.950 120.200 0.055 0.000 2.118 451 E HA -0.045 4.306 4.350 0.001 0.000 0.195 451 E C 2.319 178.951 176.600 0.053 0.000 0.992 451 E CA 0.540 56.980 56.400 0.067 0.000 0.804 451 E CB -0.842 28.862 29.700 0.006 0.000 0.741 451 E HN 0.353 nan 8.360 nan 0.000 0.458 452 V N 0.476 120.387 119.914 -0.005 0.000 2.332 452 V HA -0.305 3.815 4.120 0.001 0.000 0.248 452 V C 2.114 178.260 176.094 0.085 0.000 1.055 452 V CA 1.970 64.263 62.300 -0.011 0.000 1.038 452 V CB -0.696 31.123 31.823 -0.007 0.000 0.651 452 V HN 0.380 nan 8.190 nan 0.000 0.450 453 A N -0.390 122.475 122.820 0.075 0.000 1.975 453 A HA -0.106 4.215 4.320 0.001 0.000 0.215 453 A C 2.125 179.763 177.584 0.090 0.000 1.170 453 A CA 1.433 53.508 52.037 0.064 0.000 0.656 453 A CB -0.370 18.639 19.000 0.014 0.000 0.821 453 A HN 0.414 nan 8.150 nan 0.000 0.449 454 K N -1.483 118.989 120.400 0.121 0.000 2.442 454 K HA -0.074 4.246 4.320 0.001 0.000 0.198 454 K C 1.072 177.772 176.600 0.168 0.000 1.042 454 K CA 1.160 57.523 56.287 0.127 0.000 0.958 454 K CB -0.522 32.065 32.500 0.145 0.000 0.766 454 K HN 0.545 nan 8.250 nan 0.000 0.474 455 Y N -0.470 119.831 120.300 0.002 0.000 2.265 455 Y HA 0.170 4.720 4.550 0.001 0.000 0.290 455 Y C 1.670 177.571 175.900 0.002 0.000 1.137 455 Y CA 0.707 58.809 58.100 0.003 0.000 1.147 455 Y CB -0.287 38.176 38.460 0.005 0.000 1.104 455 Y HN -0.162 nan 8.280 nan 0.000 0.514 456 L N -0.241 121.090 121.223 0.180 0.000 2.137 456 L HA -0.303 4.038 4.340 0.001 0.000 0.213 456 L C 2.149 179.045 176.870 0.044 0.000 1.085 456 L CA 1.365 56.259 54.840 0.090 0.000 0.760 456 L CB -0.669 41.429 42.059 0.065 0.000 0.893 456 L HN 0.286 nan 8.230 nan 0.000 0.434 457 L N -1.287 119.958 121.223 0.036 0.000 2.156 457 L HA -0.162 4.178 4.340 0.001 0.000 0.208 457 L C 2.792 179.654 176.870 -0.014 0.000 1.095 457 L CA 0.675 55.520 54.840 0.009 0.000 0.770 457 L CB -0.329 41.734 42.059 0.008 0.000 0.914 457 L HN 0.305 nan 8.230 nan 0.000 0.439 458 Q N 0.064 119.840 119.800 -0.040 0.000 2.030 458 Q HA -0.203 4.137 4.340 0.001 0.000 0.204 458 Q C 1.886 177.851 176.000 -0.059 0.000 0.986 458 Q CA 1.754 57.506 55.803 -0.085 0.000 0.843 458 Q CB -0.591 28.027 28.738 -0.199 0.000 0.904 458 Q HN 0.656 nan 8.270 nan 0.000 0.420 459 N N 0.914 119.590 118.700 -0.041 0.000 2.025 459 N HA -0.181 4.559 4.740 0.001 0.000 0.194 459 N C 0.924 176.430 175.510 -0.005 0.000 1.044 459 N CA 1.668 54.709 53.050 -0.016 0.000 0.851 459 N CB 0.003 38.497 38.487 0.012 0.000 1.036 459 N HN 0.300 nan 8.380 nan 0.000 0.422 460 K N -2.051 118.351 120.400 0.003 0.000 1.941 460 K HA 0.157 4.477 4.320 0.001 0.000 0.101 460 K C -0.924 175.684 176.600 0.013 0.000 1.926 460 K CA -0.105 56.186 56.287 0.006 0.000 0.903 460 K CB -0.974 31.531 32.500 0.008 0.000 2.373 460 K HN 0.091 nan 8.250 nan 0.000 0.405 461 A N 2.469 125.299 122.820 0.016 0.000 2.565 461 A HA 0.152 4.472 4.320 0.001 0.000 0.237 461 A C -0.181 177.415 177.584 0.020 0.000 1.053 461 A CA 0.372 52.421 52.037 0.021 0.000 0.755 461 A CB 0.125 19.139 19.000 0.022 0.000 0.980 461 A HN 0.332 nan 8.150 nan 0.000 0.506 462 K N 1.986 122.403 120.400 0.029 0.000 2.276 462 K HA 0.279 4.599 4.320 0.001 0.000 0.283 462 K C 0.986 177.601 176.600 0.024 0.000 1.044 462 K CA -0.152 56.153 56.287 0.030 0.000 0.944 462 K CB 1.228 33.754 32.500 0.043 0.000 1.012 462 K HN 0.547 nan 8.250 nan 0.000 0.472 463 V N -0.452 119.466 119.914 0.008 0.000 3.052 463 V HA -0.059 4.062 4.120 0.001 0.000 0.254 463 V C 0.707 176.790 176.094 -0.018 0.000 1.100 463 V CA 0.654 62.945 62.300 -0.015 0.000 1.112 463 V CB -0.271 31.543 31.823 -0.014 0.000 0.738 463 V HN 0.650 nan 8.190 nan 0.000 0.469 464 N N 1.426 120.134 118.700 0.013 0.000 2.273 464 N HA 0.401 5.141 4.740 0.001 0.000 0.231 464 N C 0.591 176.137 175.510 0.060 0.000 1.134 464 N CA 0.529 53.597 53.050 0.031 0.000 0.856 464 N CB 0.905 39.412 38.487 0.033 0.000 1.068 464 N HN 0.551 nan 8.380 nan 0.000 0.510 465 A N 1.271 124.140 122.820 0.081 0.000 2.520 465 A HA 0.140 4.460 4.320 0.001 0.000 0.245 465 A C 0.429 178.156 177.584 0.238 0.000 1.072 465 A CA 0.200 52.327 52.037 0.151 0.000 0.761 465 A CB 0.384 19.503 19.000 0.199 0.000 1.004 465 A HN 0.103 nan 8.150 nan 0.000 0.499 466 K N 1.722 122.220 120.400 0.163 0.000 2.138 466 K HA 0.594 4.914 4.320 0.001 0.000 0.263 466 K C 0.296 176.945 176.600 0.081 0.000 0.965 466 K CA -0.264 56.114 56.287 0.152 0.000 0.868 466 K CB 1.933 34.476 32.500 0.071 0.000 1.083 466 K HN 0.766 nan 8.250 nan 0.000 0.443 467 A N 2.136 125.000 122.820 0.073 0.000 2.450 467 A HA 0.172 4.492 4.320 0.001 0.000 0.281 467 A C 1.251 178.805 177.584 -0.049 0.000 1.372 467 A CA -0.332 51.653 52.037 -0.086 0.000 0.886 467 A CB 0.234 19.162 19.000 -0.120 0.000 1.462 467 A HN 0.854 nan 8.150 nan 0.000 0.514 468 K N 0.483 120.845 120.400 -0.064 0.000 1.988 468 K HA -0.240 4.080 4.320 0.001 0.000 0.221 468 K C 0.805 177.382 176.600 -0.038 0.000 1.053 468 K CA 2.141 58.400 56.287 -0.047 0.000 0.959 468 K CB -1.219 31.251 32.500 -0.050 0.000 0.728 468 K HN 0.711 nan 8.250 nan 0.000 0.447 469 D N 0.883 121.259 120.400 -0.041 0.000 2.403 469 D HA -0.145 4.495 4.640 0.001 0.000 0.227 469 D C -0.017 176.251 176.300 -0.054 0.000 0.995 469 D CA 0.768 54.742 54.000 -0.044 0.000 0.928 469 D CB -0.450 40.321 40.800 -0.050 0.000 0.887 469 D HN 0.420 nan 8.370 nan 0.000 0.529 470 D N -0.693 119.682 120.400 -0.042 0.000 3.006 470 D HA -0.177 4.464 4.640 0.001 0.000 0.205 470 D C -0.169 176.076 176.300 -0.092 0.000 1.075 470 D CA 0.838 54.815 54.000 -0.038 0.000 1.000 470 D CB -1.129 39.651 40.800 -0.034 0.000 1.097 470 D HN 0.726 nan 8.370 nan 0.000 0.426 471 Q N 1.080 120.802 119.800 -0.129 0.000 2.314 471 Q HA 0.386 4.726 4.340 0.001 0.000 0.258 471 Q C 0.328 176.327 176.000 -0.002 0.000 0.954 471 Q CA -0.074 55.550 55.803 -0.297 0.000 0.890 471 Q CB 1.289 29.887 28.738 -0.233 0.000 1.210 471 Q HN 0.154 nan 8.270 nan 0.000 0.410 472 T N -0.128 114.462 114.554 0.060 0.000 2.902 472 T HA 0.364 4.715 4.350 0.001 0.000 0.280 472 T C -1.883 172.720 174.700 -0.162 0.000 0.992 472 T CA -1.986 60.147 62.100 0.054 0.000 1.015 472 T CB 1.031 69.987 68.868 0.147 0.000 1.044 472 T HN 0.450 nan 8.240 nan 0.000 0.520 473 P HA -0.102 nan 4.420 nan 0.000 0.216 473 P C 1.708 178.921 177.300 -0.145 0.000 1.153 473 P CA 0.525 63.348 63.100 -0.461 0.000 0.858 473 P CB -0.092 31.372 31.700 -0.394 0.000 0.789 474 L N -0.995 120.177 121.223 -0.085 0.000 2.079 474 L HA -0.207 4.134 4.340 0.001 0.000 0.210 474 L C 2.060 178.914 176.870 -0.026 0.000 1.081 474 L CA 2.045 56.852 54.840 -0.055 0.000 0.752 474 L CB -1.543 40.476 42.059 -0.066 0.000 0.896 474 L HN 0.038 nan 8.230 nan 0.000 0.433 475 H N -1.838 117.214 119.070 -0.030 0.000 2.421 475 H HA -0.133 4.423 4.556 0.001 0.000 0.298 475 H C 2.278 177.613 175.328 0.012 0.000 1.087 475 H CA 1.976 58.032 56.048 0.012 0.000 1.330 475 H CB -0.281 29.498 29.762 0.028 0.000 1.388 475 H HN 0.475 nan 8.280 nan 0.000 0.526 476 C N -0.117 119.252 119.300 0.115 0.000 2.518 476 C HA 0.074 4.534 4.460 0.001 0.000 0.279 476 C C 3.044 178.056 174.990 0.036 0.000 1.279 476 C CA 0.506 59.568 59.018 0.072 0.000 1.703 476 C CB -1.048 26.726 27.740 0.057 0.000 2.072 476 C HN 0.681 nan 8.230 nan 0.000 0.487 477 A N 1.370 124.189 122.820 -0.003 0.000 1.915 477 A HA -0.142 4.179 4.320 0.001 0.000 0.220 477 A C 2.365 179.954 177.584 0.009 0.000 1.198 477 A CA 2.849 54.869 52.037 -0.028 0.000 0.647 477 A CB -1.179 17.789 19.000 -0.054 0.000 0.825 477 A HN 0.648 nan 8.150 nan 0.000 0.456 478 A N -0.299 122.535 122.820 0.024 0.000 1.841 478 A HA -0.180 4.140 4.320 0.001 0.000 0.216 478 A C 2.150 179.804 177.584 0.118 0.000 1.199 478 A CA 2.543 54.613 52.037 0.055 0.000 0.621 478 A CB -0.629 18.395 19.000 0.040 0.000 0.835 478 A HN 0.539 nan 8.150 nan 0.000 0.445 479 R N -0.120 120.449 120.500 0.116 0.000 2.134 479 R HA -0.181 4.159 4.340 0.001 0.000 0.248 479 R C 1.682 178.091 176.300 0.181 0.000 1.143 479 R CA 2.132 58.314 56.100 0.136 0.000 0.957 479 R CB -0.841 29.509 30.300 0.082 0.000 0.867 479 R HN 0.432 nan 8.270 nan 0.000 0.441 480 I N -0.282 120.340 120.570 0.087 0.000 2.286 480 I HA -0.006 4.164 4.170 0.001 0.000 0.248 480 I C 1.274 177.296 176.117 -0.158 0.000 1.115 480 I CA 1.986 63.306 61.300 0.034 0.000 1.392 480 I CB -1.330 36.681 38.000 0.018 0.000 1.065 480 I HN 0.614 nan 8.210 nan 0.000 0.418 481 G N 0.815 109.423 108.800 -0.321 0.000 2.255 481 G HA2 -0.251 3.710 3.960 0.001 0.000 0.239 481 G HA3 -0.251 3.710 3.960 0.001 0.000 0.239 481 G C 0.316 174.992 174.900 -0.374 0.000 1.083 481 G CA 0.084 44.640 45.100 -0.906 0.000 0.826 481 G HN 0.541 nan 8.290 nan 0.000 0.493 482 H N 0.906 119.838 119.070 -0.229 0.000 2.556 482 H HA 0.413 4.969 4.556 0.001 0.000 0.240 482 H C 1.727 176.996 175.328 -0.098 0.000 1.543 482 H CA 0.484 56.446 56.048 -0.142 0.000 1.287 482 H CB 0.065 29.762 29.762 -0.108 0.000 1.529 482 H HN 0.142 nan 8.280 nan 0.000 0.553 483 T N 2.596 117.152 114.554 0.004 0.000 2.718 483 T HA -0.255 4.095 4.350 0.001 0.000 0.266 483 T C 1.527 176.283 174.700 0.094 0.000 1.033 483 T CA 2.336 64.452 62.100 0.027 0.000 1.151 483 T CB 0.185 69.039 68.868 -0.023 0.000 0.853 483 T HN 0.621 nan 8.240 nan 0.000 0.466 484 N N 0.305 119.115 118.700 0.183 0.000 2.207 484 N HA 0.075 4.816 4.740 0.001 0.000 0.182 484 N C 1.666 177.272 175.510 0.159 0.000 1.020 484 N CA 0.664 53.822 53.050 0.180 0.000 0.858 484 N CB -0.309 38.285 38.487 0.178 0.000 0.991 484 N HN 0.210 nan 8.380 nan 0.000 0.427 485 M N 0.491 120.198 119.600 0.178 0.000 2.267 485 M HA -0.037 4.444 4.480 0.001 0.000 0.263 485 M C 1.166 177.433 176.300 -0.054 0.000 1.063 485 M CA 1.222 56.416 55.300 -0.176 0.000 1.090 485 M CB -0.066 32.192 32.600 -0.569 0.000 1.392 485 M HN -0.023 nan 8.290 nan 0.000 0.422 486 V N -0.499 119.424 119.914 0.015 0.000 2.331 486 V HA -0.169 3.951 4.120 0.001 0.000 0.242 486 V C 2.168 178.266 176.094 0.005 0.000 1.034 486 V CA 1.579 63.880 62.300 0.002 0.000 1.027 486 V CB -0.694 31.137 31.823 0.013 0.000 0.667 486 V HN 0.397 nan 8.190 nan 0.000 0.457 487 K N -0.239 120.174 120.400 0.022 0.000 2.281 487 K HA -0.136 4.184 4.320 0.001 0.000 0.203 487 K C 2.012 178.618 176.600 0.010 0.000 1.046 487 K CA 1.154 57.450 56.287 0.015 0.000 0.938 487 K CB -0.128 32.385 32.500 0.022 0.000 0.737 487 K HN 0.365 nan 8.250 nan 0.000 0.458 488 L N 0.493 121.722 121.223 0.009 0.000 2.071 488 L HA -0.087 4.254 4.340 0.001 0.000 0.201 488 L C 2.023 178.888 176.870 -0.008 0.000 1.076 488 L CA 0.832 55.674 54.840 0.003 0.000 0.755 488 L CB -0.126 41.934 42.059 0.001 0.000 0.915 488 L HN 0.164 nan 8.230 nan 0.000 0.445 489 L N -0.133 121.078 121.223 -0.020 0.000 2.081 489 L HA -0.301 4.040 4.340 0.001 0.000 0.212 489 L C 2.517 179.376 176.870 -0.018 0.000 1.080 489 L CA 1.327 56.151 54.840 -0.026 0.000 0.754 489 L CB -0.472 41.562 42.059 -0.041 0.000 0.893 489 L HN 0.344 nan 8.230 nan 0.000 0.433 490 L N -0.844 120.371 121.223 -0.014 0.000 2.007 490 L HA -0.187 4.154 4.340 0.001 0.000 0.205 490 L C 2.631 179.498 176.870 -0.006 0.000 1.073 490 L CA 0.868 55.702 54.840 -0.010 0.000 0.744 490 L CB -0.453 41.601 42.059 -0.008 0.000 0.898 490 L HN 0.152 nan 8.230 nan 0.000 0.435 491 E N 0.527 120.725 120.200 -0.003 0.000 2.169 491 E HA -0.245 4.105 4.350 0.001 0.000 0.202 491 E C 1.811 178.410 176.600 -0.002 0.000 1.016 491 E CA 1.571 57.970 56.400 -0.001 0.000 0.817 491 E CB -0.120 29.582 29.700 0.002 0.000 0.736 491 E HN 0.389 nan 8.360 nan 0.000 0.462 492 N N -0.734 117.963 118.700 -0.004 0.000 2.131 492 N HA -0.035 4.706 4.740 0.001 0.000 0.190 492 N C 0.752 176.260 175.510 -0.004 0.000 1.055 492 N CA 1.152 54.200 53.050 -0.005 0.000 0.853 492 N CB 0.115 38.598 38.487 -0.006 0.000 1.035 492 N HN 0.116 nan 8.380 nan 0.000 0.440 493 N N -0.820 117.877 118.700 -0.005 0.000 2.695 493 N HA 0.022 4.762 4.740 0.001 0.000 0.195 493 N C -1.460 174.048 175.510 -0.003 0.000 1.317 493 N CA -0.016 53.032 53.050 -0.003 0.000 1.879 493 N CB 0.219 38.706 38.487 0.000 0.000 1.174 493 N HN 0.101 nan 8.380 nan 0.000 0.682 494 A N 1.280 124.095 122.820 -0.009 0.000 2.520 494 A HA 0.196 4.516 4.320 0.001 0.000 0.245 494 A C 0.535 178.115 177.584 -0.006 0.000 1.072 494 A CA 0.137 52.167 52.037 -0.011 0.000 0.761 494 A CB 0.086 19.071 19.000 -0.025 0.000 1.004 494 A HN 0.329 nan 8.150 nan 0.000 0.499 495 N N 3.004 121.706 118.700 0.004 0.000 2.430 495 N HA 0.268 5.008 4.740 0.001 0.000 0.265 495 N C -2.147 173.363 175.510 -0.001 0.000 1.100 495 N CA -2.063 50.992 53.050 0.010 0.000 0.961 495 N CB 1.288 39.790 38.487 0.025 0.000 1.075 495 N HN 0.233 nan 8.380 nan 0.000 0.478 496 P HA 0.158 nan 4.420 nan 0.000 0.249 496 P C -0.135 177.152 177.300 -0.022 0.000 1.229 496 P CA 0.481 63.558 63.100 -0.040 0.000 0.788 496 P CB 0.391 32.074 31.700 -0.030 0.000 1.072 497 N N -0.666 118.045 118.700 0.017 0.000 2.204 497 N HA 0.129 4.870 4.740 0.001 0.000 0.219 497 N C 0.101 175.662 175.510 0.086 0.000 1.151 497 N CA -0.048 53.031 53.050 0.048 0.000 0.867 497 N CB 0.521 39.033 38.487 0.042 0.000 1.043 497 N HN 0.224 nan 8.380 nan 0.000 0.516 498 L N 1.455 122.742 121.223 0.108 0.000 2.410 498 L HA 0.288 4.628 4.340 0.001 0.000 0.273 498 L C 0.724 177.754 176.870 0.266 0.000 1.144 498 L CA -0.338 54.599 54.840 0.161 0.000 0.863 498 L CB 0.634 42.797 42.059 0.174 0.000 1.140 498 L HN 0.019 nan 8.230 nan 0.000 0.463 499 A N 3.532 126.455 122.820 0.172 0.000 2.264 499 A HA 0.666 4.987 4.320 0.001 0.000 0.304 499 A C 0.143 177.763 177.584 0.060 0.000 1.100 499 A CA -0.381 51.751 52.037 0.158 0.000 0.839 499 A CB 0.908 19.955 19.000 0.079 0.000 1.121 499 A HN 0.652 nan 8.150 nan 0.000 0.496 500 T N 0.001 114.568 114.554 0.023 0.000 2.862 500 T HA 0.308 4.659 4.350 0.001 0.000 0.276 500 T C 1.485 176.176 174.700 -0.016 0.000 0.974 500 T CA 0.298 62.364 62.100 -0.057 0.000 0.966 500 T CB 0.923 69.777 68.868 -0.025 0.000 1.072 500 T HN 0.640 nan 8.240 nan 0.000 0.538 501 T N 1.565 116.106 114.554 -0.021 0.000 2.996 501 T HA -0.036 4.314 4.350 0.001 0.000 0.271 501 T C 1.767 176.456 174.700 -0.019 0.000 1.126 501 T CA 0.998 63.087 62.100 -0.018 0.000 1.103 501 T CB -0.195 68.662 68.868 -0.020 0.000 0.870 501 T HN 0.617 nan 8.240 nan 0.000 0.528 502 A N 0.011 122.832 122.820 0.001 0.000 2.169 502 A HA 0.596 4.917 4.320 0.001 0.000 0.210 502 A C 1.959 179.438 177.584 -0.175 0.000 1.168 502 A CA 0.754 52.771 52.037 -0.032 0.000 0.813 502 A CB -0.090 18.980 19.000 0.115 0.000 0.861 502 A HN 0.629 nan 8.150 nan 0.000 0.481 503 G N -1.284 107.434 108.800 -0.136 0.000 2.179 503 G HA2 -0.167 3.793 3.960 0.001 0.000 0.220 503 G HA3 -0.167 3.793 3.960 0.001 0.000 0.220 503 G C 0.009 174.760 174.900 -0.249 0.000 0.990 503 G CA 0.047 45.039 45.100 -0.179 0.000 0.646 503 G HN 0.620 nan 8.290 nan 0.000 0.517 504 H N 1.519 120.542 119.070 -0.078 0.000 2.764 504 H HA 0.442 4.999 4.556 0.001 0.000 0.341 504 H C 0.913 176.407 175.328 0.277 0.000 1.072 504 H CA 1.296 57.316 56.048 -0.048 0.000 1.444 504 H CB 1.216 30.976 29.762 -0.003 0.000 1.458 504 H HN 0.469 nan 8.280 nan 0.000 0.572 505 T N -0.002 114.845 114.554 0.489 0.000 2.950 505 T HA 0.203 4.553 4.350 0.001 0.000 0.288 505 T C -1.923 172.829 174.700 0.086 0.000 1.035 505 T CA -2.356 59.929 62.100 0.308 0.000 1.028 505 T CB 2.085 71.097 68.868 0.240 0.000 1.109 505 T HN 0.124 nan 8.240 nan 0.000 0.514 506 P HA -0.115 nan 4.420 nan 0.000 0.217 506 P C 1.605 178.902 177.300 -0.005 0.000 1.151 506 P CA 0.491 63.453 63.100 -0.231 0.000 0.849 506 P CB -0.020 31.517 31.700 -0.272 0.000 0.787 507 L N -1.197 120.032 121.223 0.011 0.000 2.042 507 L HA -0.200 4.141 4.340 0.001 0.000 0.210 507 L C 2.153 179.060 176.870 0.062 0.000 1.076 507 L CA 2.062 56.909 54.840 0.013 0.000 0.749 507 L CB -1.518 40.511 42.059 -0.049 0.000 0.893 507 L HN 0.063 nan 8.230 nan 0.000 0.432 508 H N -1.231 117.911 119.070 0.121 0.000 2.321 508 H HA -0.114 4.442 4.556 0.001 0.000 0.300 508 H C 2.119 177.537 175.328 0.150 0.000 1.087 508 H CA 1.877 58.035 56.048 0.183 0.000 1.319 508 H CB -0.092 29.844 29.762 0.291 0.000 1.379 508 H HN 0.197 nan 8.280 nan 0.000 0.501 509 I N 0.838 121.568 120.570 0.266 0.000 2.099 509 I HA -0.270 3.900 4.170 0.001 0.000 0.239 509 I C 2.682 178.855 176.117 0.093 0.000 1.066 509 I CA 1.456 62.837 61.300 0.135 0.000 1.324 509 I CB -1.694 36.380 38.000 0.124 0.000 1.037 509 I HN 0.294 nan 8.210 nan 0.000 0.401 510 A N 1.178 124.066 122.820 0.113 0.000 1.917 510 A HA -0.203 4.117 4.320 0.001 0.000 0.219 510 A C 2.618 180.235 177.584 0.054 0.000 1.182 510 A CA 2.747 54.856 52.037 0.121 0.000 0.633 510 A CB -1.018 18.049 19.000 0.111 0.000 0.819 510 A HN 0.487 nan 8.150 nan 0.000 0.448 511 A N -0.387 122.480 122.820 0.078 0.000 1.873 511 A HA -0.248 4.072 4.320 0.001 0.000 0.218 511 A C 2.275 179.905 177.584 0.076 0.000 1.193 511 A CA 2.114 54.203 52.037 0.087 0.000 0.629 511 A CB -0.609 18.471 19.000 0.134 0.000 0.826 511 A HN 0.593 nan 8.150 nan 0.000 0.447 512 R N -0.561 119.980 120.500 0.068 0.000 2.083 512 R HA -0.166 4.174 4.340 0.001 0.000 0.237 512 R C 1.759 177.940 176.300 -0.198 0.000 1.137 512 R CA 1.774 57.836 56.100 -0.063 0.000 0.951 512 R CB -0.233 29.924 30.300 -0.239 0.000 0.851 512 R HN 0.477 nan 8.270 nan 0.000 0.434 513 E N -0.774 119.264 120.200 -0.269 0.000 2.347 513 E HA -0.020 4.330 4.350 0.001 0.000 0.196 513 E C 1.132 177.464 176.600 -0.447 0.000 1.008 513 E CA 0.996 57.120 56.400 -0.461 0.000 0.852 513 E CB 0.002 29.187 29.700 -0.859 0.000 0.783 513 E HN 0.658 nan 8.360 nan 0.000 0.505 514 G N 1.899 110.543 108.800 -0.259 0.000 2.137 514 G HA2 -0.236 3.724 3.960 0.001 0.000 0.237 514 G HA3 -0.236 3.724 3.960 0.001 0.000 0.237 514 G C -0.195 174.664 174.900 -0.069 0.000 1.002 514 G CA -0.089 44.943 45.100 -0.113 0.000 0.702 514 G HN 0.291 nan 8.290 nan 0.000 0.515 515 H N 0.712 119.794 119.070 0.019 0.000 3.356 515 H HA 0.308 4.864 4.556 0.001 0.000 0.260 515 H C 2.019 177.354 175.328 0.012 0.000 1.570 515 H CA 0.366 56.421 56.048 0.011 0.000 1.547 515 H CB 0.188 29.957 29.762 0.011 0.000 1.774 515 H HN 0.144 nan 8.280 nan 0.000 0.542 516 V N 2.229 122.212 119.914 0.115 0.000 2.220 516 V HA -0.335 3.786 4.120 0.001 0.000 0.250 516 V C 2.541 178.668 176.094 0.056 0.000 1.056 516 V CA 2.330 64.670 62.300 0.066 0.000 1.016 516 V CB -0.136 31.715 31.823 0.045 0.000 0.639 516 V HN 0.529 nan 8.190 nan 0.000 0.446 517 E N 0.357 120.585 120.200 0.047 0.000 2.070 517 E HA -0.227 4.123 4.350 0.001 0.000 0.197 517 E C 2.204 178.819 176.600 0.025 0.000 1.004 517 E CA 2.402 58.817 56.400 0.024 0.000 0.805 517 E CB -0.814 28.889 29.700 0.005 0.000 0.744 517 E HN 0.627 nan 8.360 nan 0.000 0.451 518 T N 0.019 114.595 114.554 0.038 0.000 2.720 518 T HA -0.146 4.205 4.350 0.001 0.000 0.268 518 T C 1.904 176.628 174.700 0.040 0.000 1.037 518 T CA 1.572 63.694 62.100 0.036 0.000 1.144 518 T CB -0.387 68.513 68.868 0.054 0.000 0.864 518 T HN 0.034 nan 8.240 nan 0.000 0.444 519 V N 1.565 121.511 119.914 0.053 0.000 2.261 519 V HA -0.134 3.986 4.120 0.001 0.000 0.246 519 V C 2.403 178.508 176.094 0.019 0.000 1.047 519 V CA 1.491 63.812 62.300 0.035 0.000 1.015 519 V CB -0.843 31.002 31.823 0.037 0.000 0.642 519 V HN 0.330 nan 8.190 nan 0.000 0.446 520 L N 1.222 122.456 121.223 0.019 0.000 1.990 520 L HA -0.198 4.142 4.340 0.001 0.000 0.213 520 L C 2.470 179.344 176.870 0.007 0.000 1.072 520 L CA 2.605 57.451 54.840 0.011 0.000 0.755 520 L CB -1.093 40.973 42.059 0.010 0.000 0.889 520 L HN 0.241 nan 8.230 nan 0.000 0.432 521 A N -0.849 121.977 122.820 0.009 0.000 1.940 521 A HA -0.189 4.131 4.320 0.001 0.000 0.219 521 A C 2.311 179.897 177.584 0.003 0.000 1.176 521 A CA 2.102 54.143 52.037 0.006 0.000 0.631 521 A CB -0.876 18.129 19.000 0.008 0.000 0.814 521 A HN 0.549 nan 8.150 nan 0.000 0.446 522 L N -1.041 120.183 121.223 0.003 0.000 2.109 522 L HA -0.099 4.241 4.340 0.001 0.000 0.207 522 L C 2.527 179.394 176.870 -0.006 0.000 1.086 522 L CA 0.720 55.557 54.840 -0.005 0.000 0.760 522 L CB -0.385 41.670 42.059 -0.007 0.000 0.910 522 L HN 0.381 nan 8.230 nan 0.000 0.437 523 L N -0.759 120.462 121.223 -0.003 0.000 2.005 523 L HA -0.186 4.154 4.340 0.001 0.000 0.207 523 L C 2.651 179.520 176.870 -0.002 0.000 1.072 523 L CA 0.973 55.811 54.840 -0.004 0.000 0.744 523 L CB -0.624 41.433 42.059 -0.003 0.000 0.895 523 L HN 0.204 nan 8.230 nan 0.000 0.433 524 E N 0.790 120.989 120.200 -0.001 0.000 2.208 524 E HA -0.219 4.132 4.350 0.001 0.000 0.202 524 E C 0.881 177.481 176.600 -0.001 0.000 1.014 524 E CA 1.344 57.744 56.400 -0.000 0.000 0.819 524 E CB -0.257 29.444 29.700 0.001 0.000 0.735 524 E HN 0.461 nan 8.360 nan 0.000 0.469 525 K N 0.967 121.366 120.400 -0.002 0.000 3.129 525 K HA 0.162 4.482 4.320 0.001 0.000 0.224 525 K C -0.339 176.260 176.600 -0.002 0.000 1.249 525 K CA -0.228 56.058 56.287 -0.002 0.000 1.177 525 K CB 0.784 33.282 32.500 -0.003 0.000 1.393 525 K HN -0.075 nan 8.250 nan 0.000 0.459 526 E N -0.427 119.772 120.200 -0.000 0.000 3.680 526 E HA -0.231 4.119 4.350 0.001 0.000 0.309 526 E C -0.206 176.394 176.600 0.001 0.000 0.793 526 E CA 1.068 57.469 56.400 0.002 0.000 1.083 526 E CB -1.231 28.471 29.700 0.004 0.000 1.548 526 E HN 0.655 nan 8.360 nan 0.000 0.456 527 A N 1.062 123.880 122.820 -0.004 0.000 2.526 527 A HA 0.264 4.584 4.320 0.001 0.000 0.267 527 A C 0.564 178.145 177.584 -0.005 0.000 1.095 527 A CA 0.928 52.960 52.037 -0.008 0.000 0.775 527 A CB 0.335 19.326 19.000 -0.015 0.000 1.036 527 A HN 0.232 nan 8.150 nan 0.000 0.510 528 S N 1.788 117.490 115.700 0.002 0.000 2.531 528 S HA 0.120 4.590 4.470 0.001 0.000 0.279 528 S C 0.855 175.451 174.600 -0.007 0.000 1.305 528 S CA -0.173 58.031 58.200 0.007 0.000 1.058 528 S CB 0.704 63.916 63.200 0.021 0.000 0.899 528 S HN 0.791 nan 8.310 nan 0.000 0.493 529 Q N 3.559 123.355 119.800 -0.008 0.000 2.360 529 Q HA 0.283 4.624 4.340 0.001 0.000 0.202 529 Q C 1.366 177.368 176.000 0.002 0.000 0.915 529 Q CA 0.439 56.227 55.803 -0.025 0.000 0.943 529 Q CB -0.077 28.652 28.738 -0.015 0.000 1.064 529 Q HN 0.903 nan 8.270 nan 0.000 0.511 530 A N -0.519 122.318 122.820 0.029 0.000 2.195 530 A HA 0.097 4.417 4.320 0.001 0.000 0.210 530 A C 0.699 178.323 177.584 0.068 0.000 1.165 530 A CA -0.270 51.799 52.037 0.053 0.000 0.806 530 A CB -0.084 18.950 19.000 0.057 0.000 0.847 530 A HN 0.430 nan 8.150 nan 0.000 0.482 531 C N 1.674 121.018 119.300 0.073 0.000 2.419 531 C HA 0.203 4.664 4.460 0.001 0.000 0.398 531 C C 0.624 175.760 174.990 0.244 0.000 1.498 531 C CA 0.430 59.533 59.018 0.142 0.000 1.494 531 C CB -1.796 26.046 27.740 0.169 0.000 2.485 531 C HN 0.550 nan 8.230 nan 0.000 0.608 532 M N 2.805 122.506 119.600 0.168 0.000 2.508 532 M HA 0.291 4.771 4.480 0.001 0.000 0.327 532 M C 0.462 176.752 176.300 -0.016 0.000 1.160 532 M CA -0.139 55.241 55.300 0.133 0.000 0.980 532 M CB 1.962 34.597 32.600 0.058 0.000 1.693 532 M HN 0.653 nan 8.290 nan 0.000 0.452 533 T N 1.058 115.536 114.554 -0.127 0.000 2.732 533 T HA 0.197 4.548 4.350 0.001 0.000 0.287 533 T C 1.169 175.761 174.700 -0.180 0.000 0.993 533 T CA -0.598 61.295 62.100 -0.345 0.000 0.966 533 T CB 0.683 69.277 68.868 -0.458 0.000 1.047 533 T HN 0.479 nan 8.240 nan 0.000 0.527 534 K N 0.672 120.956 120.400 -0.194 0.000 2.361 534 K HA 0.009 4.330 4.320 0.001 0.000 0.196 534 K C 1.925 178.466 176.600 -0.098 0.000 1.039 534 K CA 0.594 56.813 56.287 -0.114 0.000 1.001 534 K CB -0.037 32.404 32.500 -0.099 0.000 0.795 534 K HN 0.625 nan 8.250 nan 0.000 0.495 535 K N -0.238 120.083 120.400 -0.131 0.000 2.486 535 K HA 0.054 4.374 4.320 0.001 0.000 0.194 535 K C 0.696 177.315 176.600 0.032 0.000 1.033 535 K CA 0.820 57.042 56.287 -0.109 0.000 1.004 535 K CB -0.009 32.328 32.500 -0.271 0.000 0.798 535 K HN 0.026 nan 8.250 nan 0.000 0.495 536 G N 0.997 109.819 108.800 0.036 0.000 2.203 536 G HA2 -0.209 3.751 3.960 0.001 0.000 0.231 536 G HA3 -0.209 3.751 3.960 0.001 0.000 0.231 536 G C -0.533 174.393 174.900 0.044 0.000 1.058 536 G CA -0.409 44.715 45.100 0.041 0.000 0.781 536 G HN 0.207 nan 8.290 nan 0.000 0.496 537 F N 0.423 120.227 119.950 -0.244 0.000 2.541 537 F HA 0.864 5.392 4.527 0.001 0.000 0.331 537 F C 0.895 176.755 175.800 0.101 0.000 1.057 537 F CA -0.330 57.530 58.000 -0.234 0.000 0.975 537 F CB 2.148 41.128 39.000 -0.034 0.000 1.246 537 F HN 0.352 nan 8.300 nan 0.000 0.484 538 T N -1.742 113.068 114.554 0.426 0.000 2.896 538 T HA 0.417 4.767 4.350 0.001 0.000 0.297 538 T C -2.541 172.293 174.700 0.223 0.000 1.108 538 T CA -2.168 60.145 62.100 0.355 0.000 1.004 538 T CB 2.119 71.149 68.868 0.270 0.000 1.159 538 T HN 0.139 nan 8.240 nan 0.000 0.499 539 P HA -0.124 nan 4.420 nan 0.000 0.218 539 P C 1.591 178.919 177.300 0.046 0.000 1.152 539 P CA 0.575 63.615 63.100 -0.101 0.000 0.857 539 P CB 0.022 31.606 31.700 -0.193 0.000 0.787 540 L N -1.577 119.648 121.223 0.004 0.000 2.056 540 L HA -0.171 4.170 4.340 0.001 0.000 0.207 540 L C 2.137 178.950 176.870 -0.096 0.000 1.078 540 L CA 2.004 56.807 54.840 -0.062 0.000 0.749 540 L CB -1.366 40.612 42.059 -0.135 0.000 0.901 540 L HN 0.032 nan 8.230 nan 0.000 0.433 541 H N -1.684 117.322 119.070 -0.107 0.000 2.290 541 H HA -0.160 4.397 4.556 0.001 0.000 0.298 541 H C 2.225 177.533 175.328 -0.034 0.000 1.087 541 H CA 2.222 58.090 56.048 -0.301 0.000 1.291 541 H CB -0.477 28.783 29.762 -0.836 0.000 1.369 541 H HN 0.177 nan 8.280 nan 0.000 0.492 542 V N 0.854 121.024 119.914 0.426 0.000 2.252 542 V HA -0.343 3.778 4.120 0.001 0.000 0.249 542 V C 2.638 178.907 176.094 0.292 0.000 1.056 542 V CA 1.802 64.402 62.300 0.499 0.000 1.022 542 V CB -1.220 30.931 31.823 0.547 0.000 0.641 542 V HN 0.630 nan 8.190 nan 0.000 0.445 543 A N 0.171 123.101 122.820 0.183 0.000 1.884 543 A HA -0.284 4.036 4.320 0.001 0.000 0.219 543 A C 2.448 180.064 177.584 0.053 0.000 1.197 543 A CA 2.948 55.051 52.037 0.109 0.000 0.637 543 A CB -1.076 17.949 19.000 0.041 0.000 0.827 543 A HN 0.661 nan 8.150 nan 0.000 0.450 544 A N -0.499 122.305 122.820 -0.027 0.000 1.902 544 A HA -0.180 4.140 4.320 0.001 0.000 0.217 544 A C 2.127 179.621 177.584 -0.151 0.000 1.181 544 A CA 2.222 54.201 52.037 -0.096 0.000 0.623 544 A CB -0.523 18.376 19.000 -0.168 0.000 0.818 544 A HN 0.634 nan 8.150 nan 0.000 0.443 545 K N -1.218 119.045 120.400 -0.230 0.000 2.001 545 K HA -0.192 4.128 4.320 0.001 0.000 0.214 545 K C 0.744 177.173 176.600 -0.284 0.000 1.050 545 K CA 1.909 57.937 56.287 -0.432 0.000 0.934 545 K CB -0.370 31.823 32.500 -0.511 0.000 0.718 545 K HN 0.509 nan 8.250 nan 0.000 0.443 546 Y N 0.753 121.145 120.300 0.153 0.000 2.676 546 Y HA 0.273 4.824 4.550 0.001 0.000 0.331 546 Y C 0.941 176.886 175.900 0.076 0.000 1.128 546 Y CA -0.115 58.055 58.100 0.117 0.000 1.360 546 Y CB -0.124 38.385 38.460 0.082 0.000 1.176 546 Y HN 0.326 nan 8.280 nan 0.000 0.518 547 G N 1.032 109.894 108.800 0.104 0.000 2.467 547 G HA2 -0.336 3.625 3.960 0.001 0.000 0.302 547 G HA3 -0.336 3.625 3.960 0.001 0.000 0.302 547 G C 0.268 175.212 174.900 0.074 0.000 0.930 547 G CA 0.087 45.230 45.100 0.073 0.000 1.008 547 G HN 0.151 nan 8.290 nan 0.000 0.512 548 K N 0.621 121.073 120.400 0.087 0.000 2.127 548 K HA 0.308 4.629 4.320 0.001 0.000 0.261 548 K C 1.716 178.338 176.600 0.036 0.000 1.129 548 K CA -0.354 55.972 56.287 0.064 0.000 0.993 548 K CB 0.768 33.313 32.500 0.075 0.000 1.410 548 K HN 0.146 nan 8.250 nan 0.000 0.380 549 V N 2.400 122.329 119.914 0.025 0.000 2.252 549 V HA -0.308 3.812 4.120 0.001 0.000 0.249 549 V C 2.280 178.377 176.094 0.006 0.000 1.056 549 V CA 1.980 64.286 62.300 0.010 0.000 1.022 549 V CB -0.356 31.471 31.823 0.007 0.000 0.641 549 V HN 0.647 nan 8.190 nan 0.000 0.445 550 R N 0.400 120.907 120.500 0.011 0.000 2.307 550 R HA 0.036 4.376 4.340 0.001 0.000 0.199 550 R C 1.792 178.099 176.300 0.011 0.000 1.000 550 R CA 0.908 57.013 56.100 0.009 0.000 1.023 550 R CB -1.647 28.660 30.300 0.011 0.000 0.908 550 R HN 0.417 nan 8.270 nan 0.000 0.473 551 V N 1.698 121.622 119.914 0.016 0.000 2.323 551 V HA -0.097 4.024 4.120 0.001 0.000 0.244 551 V C 2.676 178.774 176.094 0.006 0.000 1.041 551 V CA 1.731 64.042 62.300 0.018 0.000 1.025 551 V CB -0.819 31.023 31.823 0.031 0.000 0.656 551 V HN 0.433 nan 8.190 nan 0.000 0.451 552 A N -0.090 122.731 122.820 0.001 0.000 1.873 552 A HA -0.297 4.023 4.320 0.001 0.000 0.218 552 A C 2.103 179.675 177.584 -0.021 0.000 1.193 552 A CA 2.271 54.298 52.037 -0.017 0.000 0.629 552 A CB -0.553 18.432 19.000 -0.026 0.000 0.826 552 A HN 0.649 nan 8.150 nan 0.000 0.447 553 E N -0.862 119.328 120.200 -0.015 0.000 2.000 553 E HA -0.227 4.123 4.350 0.001 0.000 0.199 553 E C 1.994 178.587 176.600 -0.013 0.000 1.011 553 E CA 1.290 57.680 56.400 -0.016 0.000 0.836 553 E CB -0.483 29.211 29.700 -0.010 0.000 0.778 553 E HN 0.449 nan 8.360 nan 0.000 0.462 554 L N 1.524 122.744 121.223 -0.006 0.000 2.054 554 L HA -0.255 4.085 4.340 0.001 0.000 0.220 554 L C 2.166 179.032 176.870 -0.008 0.000 1.081 554 L CA 1.714 56.552 54.840 -0.004 0.000 0.780 554 L CB -0.680 41.381 42.059 0.002 0.000 0.893 554 L HN 0.194 nan 8.230 nan 0.000 0.438 555 L N -1.635 119.582 121.223 -0.010 0.000 2.046 555 L HA -0.247 4.093 4.340 0.001 0.000 0.208 555 L C 2.496 179.355 176.870 -0.019 0.000 1.077 555 L CA 1.410 56.242 54.840 -0.015 0.000 0.747 555 L CB -0.370 41.678 42.059 -0.018 0.000 0.896 555 L HN 0.344 nan 8.230 nan 0.000 0.432 556 L N -0.847 120.362 121.223 -0.024 0.000 2.131 556 L HA -0.144 4.196 4.340 0.001 0.000 0.206 556 L C 2.312 179.168 176.870 -0.023 0.000 1.087 556 L CA 1.003 55.826 54.840 -0.028 0.000 0.767 556 L CB -0.421 41.616 42.059 -0.037 0.000 0.917 556 L HN 0.185 nan 8.230 nan 0.000 0.441 557 E N 0.611 120.800 120.200 -0.018 0.000 2.396 557 E HA -0.152 4.199 4.350 0.001 0.000 0.200 557 E C 0.299 176.891 176.600 -0.013 0.000 1.023 557 E CA 0.601 56.992 56.400 -0.014 0.000 0.857 557 E CB -0.013 29.681 29.700 -0.011 0.000 0.775 557 E HN 0.467 nan 8.360 nan 0.000 0.525 558 R N 1.090 121.583 120.500 -0.013 0.000 2.748 558 R HA 0.108 4.448 4.340 0.001 0.000 0.283 558 R C -0.841 175.453 176.300 -0.010 0.000 1.507 558 R CA -0.329 55.765 56.100 -0.010 0.000 1.666 558 R CB 0.404 30.700 30.300 -0.007 0.000 1.237 558 R HN -0.106 nan 8.270 nan 0.000 0.633 559 D N 1.126 121.518 120.400 -0.014 0.000 2.860 559 D HA -0.193 4.447 4.640 0.001 0.000 0.229 559 D C -0.004 176.292 176.300 -0.005 0.000 1.169 559 D CA 1.365 55.357 54.000 -0.015 0.000 0.737 559 D CB -0.520 40.274 40.800 -0.011 0.000 1.080 559 D HN 0.661 nan 8.370 nan 0.000 0.424 560 A N 0.270 123.087 122.820 -0.005 0.000 2.466 560 A HA 0.149 4.469 4.320 0.001 0.000 0.238 560 A C 0.525 178.133 177.584 0.039 0.000 1.074 560 A CA 0.117 52.162 52.037 0.014 0.000 0.774 560 A CB 0.317 19.313 19.000 -0.008 0.000 1.015 560 A HN 0.349 nan 8.150 nan 0.000 0.498 561 H N 3.146 122.196 119.070 -0.033 0.000 2.969 561 H HA 0.252 4.809 4.556 0.001 0.000 0.269 561 H C -1.867 173.426 175.328 -0.059 0.000 1.223 561 H CA -2.133 53.898 56.048 -0.029 0.000 1.400 561 H CB 0.581 30.341 29.762 -0.004 0.000 1.500 561 H HN 0.297 nan 8.280 nan 0.000 0.486 562 P HA -0.202 nan 4.420 nan 0.000 0.222 562 P C -0.316 177.032 177.300 0.080 0.000 1.154 562 P CA 1.843 64.969 63.100 0.043 0.000 0.874 562 P CB 0.193 31.879 31.700 -0.023 0.000 0.787 563 N N -3.407 115.495 118.700 0.338 0.000 2.666 563 N HA 0.404 5.144 4.740 0.001 0.000 0.253 563 N C -0.858 174.591 175.510 -0.101 0.000 1.621 563 N CA -0.471 52.635 53.050 0.092 0.000 0.785 563 N CB 0.861 39.371 38.487 0.039 0.000 1.332 563 N HN -0.096 nan 8.380 nan 0.000 0.514 564 A N 0.886 123.430 122.820 -0.460 0.000 2.371 564 A HA 0.813 5.134 4.320 0.001 0.000 0.257 564 A C 0.119 177.648 177.584 -0.092 0.000 1.089 564 A CA -0.147 51.483 52.037 -0.679 0.000 0.794 564 A CB 0.855 19.525 19.000 -0.551 0.000 1.029 564 A HN 0.664 nan 8.150 nan 0.000 0.488 565 A N 1.128 123.900 122.820 -0.081 0.000 2.572 565 A HA 0.766 5.086 4.320 0.001 0.000 0.295 565 A C 0.458 178.021 177.584 -0.034 0.000 1.072 565 A CA -0.084 51.950 52.037 -0.005 0.000 0.691 565 A CB 0.727 19.765 19.000 0.063 0.000 1.291 565 A HN 1.780 nan 8.150 nan 0.000 0.404 566 G N 0.175 108.945 108.800 -0.051 0.000 2.608 566 G HA2 0.369 4.330 3.960 0.001 0.000 0.212 566 G HA3 0.369 4.330 3.960 0.001 0.000 0.212 566 G C 0.330 175.236 174.900 0.010 0.000 1.572 566 G CA 0.323 45.408 45.100 -0.024 0.000 1.064 566 G HN 0.643 nan 8.290 nan 0.000 0.556 567 K N 0.334 120.741 120.400 0.011 0.000 2.356 567 K HA 0.155 4.475 4.320 0.001 0.000 0.195 567 K C 1.831 178.462 176.600 0.052 0.000 1.037 567 K CA 0.294 56.594 56.287 0.022 0.000 1.014 567 K CB 0.152 32.650 32.500 -0.003 0.000 0.815 567 K HN 0.202 nan 8.250 nan 0.000 0.507 568 N N 0.289 119.025 118.700 0.060 0.000 2.415 568 N HA 0.018 4.759 4.740 0.001 0.000 0.176 568 N C 1.034 176.680 175.510 0.225 0.000 1.042 568 N CA 1.127 54.256 53.050 0.132 0.000 0.902 568 N CB 0.591 39.130 38.487 0.086 0.000 0.986 568 N HN 0.347 nan 8.380 nan 0.000 0.447 569 G N 0.640 109.533 108.800 0.154 0.000 2.176 569 G HA2 -0.267 3.693 3.960 0.001 0.000 0.253 569 G HA3 -0.267 3.693 3.960 0.001 0.000 0.253 569 G C -0.200 174.845 174.900 0.242 0.000 0.979 569 G CA -0.120 45.085 45.100 0.175 0.000 0.641 569 G HN 0.243 nan 8.290 nan 0.000 0.530 570 L N 2.447 123.795 121.223 0.208 0.000 2.418 570 L HA 0.486 4.827 4.340 0.001 0.000 0.274 570 L C 1.387 178.442 176.870 0.310 0.000 1.135 570 L CA 0.678 55.680 54.840 0.270 0.000 0.870 570 L CB 0.763 42.908 42.059 0.144 0.000 1.154 570 L HN 0.399 nan 8.230 nan 0.000 0.462 571 T N 0.098 114.878 114.554 0.378 0.000 2.934 571 T HA 0.405 4.755 4.350 0.001 0.000 0.283 571 T C -1.865 172.816 174.700 -0.032 0.000 1.005 571 T CA -2.107 60.090 62.100 0.161 0.000 1.041 571 T CB 1.689 70.541 68.868 -0.027 0.000 1.042 571 T HN 0.261 nan 8.240 nan 0.000 0.505 572 P HA -0.104 nan 4.420 nan 0.000 0.217 572 P C 1.569 178.721 177.300 -0.247 0.000 1.151 572 P CA 0.474 63.235 63.100 -0.565 0.000 0.849 572 P CB -0.026 31.318 31.700 -0.594 0.000 0.787 573 L N -1.664 119.446 121.223 -0.189 0.000 2.141 573 L HA -0.158 4.182 4.340 0.001 0.000 0.209 573 L C 2.225 179.065 176.870 -0.050 0.000 1.094 573 L CA 1.901 56.654 54.840 -0.145 0.000 0.763 573 L CB -1.264 40.683 42.059 -0.187 0.000 0.908 573 L HN 0.062 nan 8.230 nan 0.000 0.437 574 H N -2.209 116.841 119.070 -0.034 0.000 2.321 574 H HA -0.134 4.423 4.556 0.001 0.000 0.300 574 H C 2.177 177.536 175.328 0.052 0.000 1.087 574 H CA 1.470 57.542 56.048 0.041 0.000 1.319 574 H CB 0.149 29.958 29.762 0.078 0.000 1.379 574 H HN 0.200 nan 8.280 nan 0.000 0.501 575 V N 0.794 120.768 119.914 0.101 0.000 2.237 575 V HA -0.317 3.803 4.120 0.001 0.000 0.245 575 V C 2.676 178.684 176.094 -0.144 0.000 1.046 575 V CA 1.728 63.970 62.300 -0.096 0.000 1.007 575 V CB -1.040 30.639 31.823 -0.240 0.000 0.638 575 V HN 0.590 nan 8.190 nan 0.000 0.445 576 A N -0.285 122.460 122.820 -0.124 0.000 1.915 576 A HA -0.246 4.075 4.320 0.001 0.000 0.220 576 A C 2.381 179.974 177.584 0.015 0.000 1.198 576 A CA 2.649 54.636 52.037 -0.083 0.000 0.647 576 A CB -0.923 18.025 19.000 -0.087 0.000 0.825 576 A HN 0.364 nan 8.150 nan 0.000 0.456 577 V N -0.624 119.326 119.914 0.058 0.000 2.358 577 V HA -0.237 3.884 4.120 0.001 0.000 0.246 577 V C 2.522 178.722 176.094 0.175 0.000 1.047 577 V CA 2.106 64.461 62.300 0.092 0.000 1.035 577 V CB -0.982 30.892 31.823 0.087 0.000 0.658 577 V HN 0.791 nan 8.190 nan 0.000 0.452 578 H N 1.085 120.234 119.070 0.131 0.000 2.319 578 H HA -0.176 4.380 4.556 0.001 0.000 0.297 578 H C 1.512 177.024 175.328 0.307 0.000 1.097 578 H CA 2.005 58.190 56.048 0.227 0.000 1.285 578 H CB -0.329 29.609 29.762 0.294 0.000 1.368 578 H HN 0.610 nan 8.280 nan 0.000 0.495 579 H N 0.511 119.732 119.070 0.252 0.000 2.655 579 H HA 0.061 4.617 4.556 0.001 0.000 0.309 579 H C 0.012 175.391 175.328 0.084 0.000 1.180 579 H CA -0.298 55.836 56.048 0.144 0.000 1.087 579 H CB -0.846 28.937 29.762 0.034 0.000 1.494 579 H HN 0.410 nan 8.280 nan 0.000 0.515 580 N N 2.535 121.351 118.700 0.194 0.000 2.816 580 N HA -0.231 4.509 4.740 0.001 0.000 0.308 580 N C -0.779 174.778 175.510 0.078 0.000 1.147 580 N CA -0.037 53.073 53.050 0.100 0.000 0.763 580 N CB -0.050 38.476 38.487 0.066 0.000 1.008 580 N HN 0.486 nan 8.380 nan 0.000 0.582 581 N N 3.327 122.059 118.700 0.053 0.000 2.733 581 N HA 0.073 4.814 4.740 0.001 0.000 0.271 581 N C 0.850 176.363 175.510 0.004 0.000 1.720 581 N CA -0.349 52.719 53.050 0.030 0.000 0.803 581 N CB 0.682 39.183 38.487 0.023 0.000 1.208 581 N HN 0.481 nan 8.380 nan 0.000 0.498 582 L N 1.383 122.607 121.223 0.002 0.000 2.051 582 L HA -0.268 4.072 4.340 0.001 0.000 0.214 582 L C 1.837 178.695 176.870 -0.020 0.000 1.076 582 L CA 2.134 56.966 54.840 -0.012 0.000 0.758 582 L CB -0.067 41.986 42.059 -0.009 0.000 0.890 582 L HN 0.384 nan 8.230 nan 0.000 0.433 583 D N -0.104 120.290 120.400 -0.011 0.000 2.154 583 D HA -0.300 4.341 4.640 0.001 0.000 0.190 583 D C 2.102 178.384 176.300 -0.029 0.000 1.003 583 D CA 2.091 56.083 54.000 -0.014 0.000 0.849 583 D CB -0.625 40.174 40.800 -0.003 0.000 0.942 583 D HN 0.374 nan 8.370 nan 0.000 0.446 584 I N 1.006 121.556 120.570 -0.033 0.000 2.286 584 I HA -0.149 4.022 4.170 0.001 0.000 0.245 584 I C 2.874 178.944 176.117 -0.079 0.000 1.104 584 I CA 0.320 61.588 61.300 -0.053 0.000 1.397 584 I CB -1.132 36.835 38.000 -0.055 0.000 1.072 584 I HN -0.041 nan 8.210 nan 0.000 0.417 585 V N 1.075 120.943 119.914 -0.076 0.000 2.233 585 V HA -0.302 3.818 4.120 0.001 0.000 0.247 585 V C 2.505 178.516 176.094 -0.137 0.000 1.050 585 V CA 1.920 64.157 62.300 -0.105 0.000 1.010 585 V CB -0.714 31.059 31.823 -0.083 0.000 0.637 585 V HN 0.338 nan 8.190 nan 0.000 0.444 586 K N -0.875 119.463 120.400 -0.103 0.000 2.360 586 K HA -0.165 4.156 4.320 0.001 0.000 0.201 586 K C 1.827 178.359 176.600 -0.113 0.000 1.046 586 K CA 0.972 57.197 56.287 -0.105 0.000 0.940 586 K CB -0.104 32.368 32.500 -0.047 0.000 0.748 586 K HN 0.280 nan 8.250 nan 0.000 0.465 587 L N 0.182 121.344 121.223 -0.101 0.000 2.253 587 L HA 0.051 4.392 4.340 0.001 0.000 0.205 587 L C 1.515 178.315 176.870 -0.116 0.000 1.078 587 L CA 1.143 55.930 54.840 -0.087 0.000 0.805 587 L CB -0.030 41.992 42.059 -0.063 0.000 0.963 587 L HN 0.106 nan 8.230 nan 0.000 0.459 588 L N -1.330 119.808 121.223 -0.143 0.000 2.023 588 L HA -0.186 4.154 4.340 0.001 0.000 0.205 588 L C 2.449 179.197 176.870 -0.204 0.000 1.073 588 L CA 1.226 55.972 54.840 -0.156 0.000 0.745 588 L CB -0.527 41.437 42.059 -0.158 0.000 0.900 588 L HN 0.230 nan 8.230 nan 0.000 0.435 589 L N -0.184 120.847 121.223 -0.321 0.000 2.011 589 L HA -0.266 4.074 4.340 0.001 0.000 0.225 589 L C -0.159 176.499 176.870 -0.352 0.000 1.084 589 L CA 1.960 56.497 54.840 -0.505 0.000 0.791 589 L CB -2.301 39.075 42.059 -1.140 0.000 0.898 589 L HN 0.231 nan 8.230 nan 0.000 0.440 590 P HA -0.175 nan 4.420 nan 0.000 0.216 590 P C 1.192 178.470 177.300 -0.037 0.000 1.150 590 P CA 1.293 64.363 63.100 -0.049 0.000 0.843 590 P CB -0.089 31.601 31.700 -0.016 0.000 0.787 591 R N -1.432 119.025 120.500 -0.072 0.000 2.323 591 R HA 0.151 4.491 4.340 0.001 0.000 0.198 591 R C 1.351 177.617 176.300 -0.057 0.000 0.988 591 R CA 0.979 57.046 56.100 -0.055 0.000 1.041 591 R CB -1.122 29.141 30.300 -0.062 0.000 0.926 591 R HN 0.300 nan 8.270 nan 0.000 0.476 592 G N -0.476 108.288 108.800 -0.061 0.000 2.163 592 G HA2 -0.213 3.747 3.960 0.001 0.000 0.213 592 G HA3 -0.213 3.747 3.960 0.001 0.000 0.213 592 G C 0.497 175.361 174.900 -0.059 0.000 0.991 592 G CA -0.212 44.861 45.100 -0.045 0.000 0.653 592 G HN 0.528 nan 8.290 nan 0.000 0.518 593 G N 0.504 109.243 108.800 -0.101 0.000 2.254 593 G HA2 0.444 4.405 3.960 0.001 0.000 0.253 593 G HA3 0.444 4.405 3.960 0.001 0.000 0.253 593 G C 0.408 175.239 174.900 -0.114 0.000 1.246 593 G CA 1.130 46.164 45.100 -0.111 0.000 0.946 593 G HN 1.047 nan 8.290 nan 0.000 0.474 594 S N 2.570 118.220 115.700 -0.083 0.000 2.545 594 S HA 0.413 4.883 4.470 0.001 0.000 0.275 594 S C -1.222 173.261 174.600 -0.196 0.000 1.299 594 S CA -1.335 56.815 58.200 -0.084 0.000 1.048 594 S CB 1.460 64.674 63.200 0.024 0.000 0.938 594 S HN 0.354 nan 8.310 nan 0.000 0.496 595 P HA 0.150 nan 4.420 nan 0.000 0.245 595 P C -0.191 176.846 177.300 -0.437 0.000 1.206 595 P CA 0.662 63.516 63.100 -0.411 0.000 0.781 595 P CB 0.139 31.563 31.700 -0.459 0.000 0.994 596 H N -2.970 116.085 119.070 -0.024 0.000 2.595 596 H HA 0.222 4.778 4.556 0.001 0.000 0.265 596 H C 0.551 175.885 175.328 0.010 0.000 0.953 596 H CA -0.047 56.003 56.048 0.003 0.000 1.197 596 H CB -0.296 29.475 29.762 0.015 0.000 1.438 596 H HN -0.130 nan 8.280 nan 0.000 0.531 597 S N 4.479 120.205 115.700 0.045 0.000 3.225 597 S HA -0.035 4.435 4.470 0.001 0.000 0.378 597 S C -2.244 172.427 174.600 0.118 0.000 1.190 597 S CA -0.494 57.726 58.200 0.033 0.000 1.104 597 S CB 0.066 63.215 63.200 -0.084 0.000 0.795 597 S HN 0.292 nan 8.310 nan 0.000 0.517 598 P HA 0.358 nan 4.420 nan 0.000 0.285 598 P C -0.253 177.194 177.300 0.246 0.000 1.259 598 P CA -0.482 62.742 63.100 0.207 0.000 0.794 598 P CB 1.132 32.909 31.700 0.129 0.000 0.940 599 A N 4.616 127.557 122.820 0.202 0.000 2.445 599 A HA 0.241 4.562 4.320 0.001 0.000 0.270 599 A C 1.354 178.942 177.584 0.006 0.000 1.495 599 A CA -0.632 51.439 52.037 0.057 0.000 0.840 599 A CB -0.582 18.263 19.000 -0.259 0.000 1.472 599 A HN 0.785 nan 8.150 nan 0.000 0.541 600 W N -0.030 121.253 121.300 -0.028 0.000 2.519 600 W HA -0.097 4.563 4.660 0.001 0.000 0.266 600 W C 0.703 177.191 176.519 -0.052 0.000 1.253 600 W CA 1.086 58.411 57.345 -0.033 0.000 1.274 600 W CB -0.833 28.597 29.460 -0.049 0.000 1.114 600 W HN 0.846 nan 8.180 nan 0.000 0.596 601 N N -0.304 117.799 118.700 -0.995 0.000 2.205 601 N HA 0.336 5.076 4.740 0.001 0.000 0.201 601 N C 1.432 176.684 175.510 -0.430 0.000 1.128 601 N CA 0.274 52.753 53.050 -0.952 0.000 0.867 601 N CB 0.223 37.691 38.487 -1.699 0.000 0.996 601 N HN 0.039 nan 8.380 nan 0.000 0.503 602 G N -0.017 108.636 108.800 -0.244 0.000 2.141 602 G HA2 -0.295 3.666 3.960 0.001 0.000 0.242 602 G HA3 -0.295 3.666 3.960 0.001 0.000 0.242 602 G C -0.637 174.266 174.900 0.004 0.000 0.982 602 G CA -0.255 44.810 45.100 -0.058 0.000 0.662 602 G HN 0.317 nan 8.290 nan 0.000 0.527 603 Y N 2.144 122.240 120.300 -0.339 0.000 2.465 603 Y HA 0.473 5.024 4.550 0.001 0.000 0.331 603 Y C 1.393 177.385 175.900 0.153 0.000 1.102 603 Y CA -0.063 57.844 58.100 -0.322 0.000 1.358 603 Y CB 0.910 39.159 38.460 -0.352 0.000 1.213 603 Y HN 0.340 nan 8.280 nan 0.000 0.525 604 T N 2.474 117.330 114.554 0.503 0.000 2.859 604 T HA 0.337 4.687 4.350 0.001 0.000 0.281 604 T C -1.978 172.926 174.700 0.341 0.000 1.005 604 T CA -2.463 59.893 62.100 0.425 0.000 1.025 604 T CB 2.054 71.074 68.868 0.253 0.000 0.977 604 T HN 0.248 nan 8.240 nan 0.000 0.458 605 P HA -0.212 nan 4.420 nan 0.000 0.222 605 P C 1.494 178.836 177.300 0.070 0.000 1.155 605 P CA 0.765 63.955 63.100 0.149 0.000 0.890 605 P CB -0.005 31.664 31.700 -0.053 0.000 0.790 606 L N -1.954 119.263 121.223 -0.010 0.000 2.131 606 L HA -0.169 4.171 4.340 0.001 0.000 0.210 606 L C 2.105 178.901 176.870 -0.123 0.000 1.092 606 L CA 1.902 56.692 54.840 -0.083 0.000 0.759 606 L CB -1.235 40.741 42.059 -0.138 0.000 0.903 606 L HN 0.046 nan 8.230 nan 0.000 0.435 607 H N -0.727 118.270 119.070 -0.121 0.000 2.290 607 H HA -0.160 4.396 4.556 0.001 0.000 0.298 607 H C 2.169 177.391 175.328 -0.177 0.000 1.087 607 H CA 2.526 58.412 56.048 -0.270 0.000 1.291 607 H CB -0.159 29.211 29.762 -0.653 0.000 1.369 607 H HN 0.313 nan 8.280 nan 0.000 0.492 608 I N 0.182 120.794 120.570 0.071 0.000 2.039 608 I HA -0.358 3.813 4.170 0.001 0.000 0.233 608 I C 2.746 178.874 176.117 0.018 0.000 1.040 608 I CA 1.196 62.539 61.300 0.071 0.000 1.308 608 I CB -0.649 37.426 38.000 0.124 0.000 1.035 608 I HN 0.345 nan 8.210 nan 0.000 0.392 609 A N 0.682 123.508 122.820 0.010 0.000 1.971 609 A HA -0.314 4.007 4.320 0.001 0.000 0.222 609 A C 2.476 180.032 177.584 -0.047 0.000 1.182 609 A CA 2.539 54.563 52.037 -0.022 0.000 0.649 609 A CB -1.083 17.901 19.000 -0.027 0.000 0.818 609 A HN 0.573 nan 8.150 nan 0.000 0.458 610 A N -0.378 122.414 122.820 -0.047 0.000 1.858 610 A HA -0.189 4.131 4.320 0.001 0.000 0.216 610 A C 2.145 179.739 177.584 0.017 0.000 1.190 610 A CA 2.177 54.188 52.037 -0.043 0.000 0.617 610 A CB -0.541 18.414 19.000 -0.075 0.000 0.827 610 A HN 0.614 nan 8.150 nan 0.000 0.443 611 K N -0.154 120.269 120.400 0.039 0.000 2.009 611 K HA -0.193 4.127 4.320 0.001 0.000 0.210 611 K C 1.662 178.349 176.600 0.146 0.000 1.049 611 K CA 1.770 58.124 56.287 0.111 0.000 0.929 611 K CB -0.276 32.276 32.500 0.086 0.000 0.714 611 K HN 0.615 nan 8.250 nan 0.000 0.440 612 Q N 0.987 120.807 119.800 0.033 0.000 2.408 612 Q HA -0.050 4.290 4.340 0.001 0.000 0.214 612 Q C -0.395 175.483 176.000 -0.204 0.000 0.957 612 Q CA 0.137 55.931 55.803 -0.014 0.000 0.965 612 Q CB -0.532 28.190 28.738 -0.027 0.000 0.991 612 Q HN 0.387 nan 8.270 nan 0.000 0.505 613 N N 2.332 120.781 118.700 -0.418 0.000 2.669 613 N HA -0.219 4.521 4.740 0.001 0.000 0.266 613 N C -1.137 174.186 175.510 -0.311 0.000 1.024 613 N CA 0.590 53.240 53.050 -0.667 0.000 0.766 613 N CB -0.482 37.085 38.487 -1.534 0.000 0.898 613 N HN 0.368 nan 8.380 nan 0.000 0.548 614 Q N 0.562 120.260 119.800 -0.171 0.000 2.788 614 Q HA 0.207 4.547 4.340 0.001 0.000 0.278 614 Q C 1.274 177.226 176.000 -0.079 0.000 1.126 614 Q CA -0.524 55.218 55.803 -0.102 0.000 1.017 614 Q CB 0.860 29.562 28.738 -0.059 0.000 1.219 614 Q HN 0.238 nan 8.270 nan 0.000 0.503 615 V N 0.701 120.564 119.914 -0.084 0.000 2.278 615 V HA -0.356 3.764 4.120 0.001 0.000 0.251 615 V C 2.243 178.313 176.094 -0.039 0.000 1.062 615 V CA 2.506 64.771 62.300 -0.058 0.000 1.038 615 V CB -0.299 31.493 31.823 -0.052 0.000 0.646 615 V HN 0.634 nan 8.190 nan 0.000 0.447 616 E N 0.308 120.488 120.200 -0.035 0.000 2.033 616 E HA -0.222 4.129 4.350 0.001 0.000 0.199 616 E C 2.076 178.664 176.600 -0.019 0.000 1.011 616 E CA 2.192 58.579 56.400 -0.022 0.000 0.815 616 E CB -0.608 29.081 29.700 -0.019 0.000 0.755 616 E HN 0.314 nan 8.360 nan 0.000 0.451 617 V N 0.659 120.559 119.914 -0.024 0.000 2.343 617 V HA -0.260 3.860 4.120 0.001 0.000 0.247 617 V C 2.343 178.422 176.094 -0.026 0.000 1.051 617 V CA 1.808 64.093 62.300 -0.024 0.000 1.036 617 V CB -0.937 30.872 31.823 -0.022 0.000 0.654 617 V HN 0.499 nan 8.190 nan 0.000 0.451 618 A N -0.197 122.603 122.820 -0.033 0.000 1.892 618 A HA -0.298 4.022 4.320 0.001 0.000 0.218 618 A C 2.332 179.902 177.584 -0.023 0.000 1.188 618 A CA 2.237 54.252 52.037 -0.037 0.000 0.631 618 A CB -0.600 18.371 19.000 -0.047 0.000 0.822 618 A HN 0.501 nan 8.150 nan 0.000 0.447 619 R N -0.606 119.884 120.500 -0.016 0.000 2.094 619 R HA -0.136 4.204 4.340 0.001 0.000 0.239 619 R C 2.694 179.006 176.300 0.020 0.000 1.137 619 R CA 1.786 57.884 56.100 -0.003 0.000 0.943 619 R CB -0.486 29.812 30.300 -0.003 0.000 0.850 619 R HN 0.539 nan 8.270 nan 0.000 0.433 620 S N 0.763 116.480 115.700 0.030 0.000 2.351 620 S HA -0.122 4.348 4.470 0.001 0.000 0.220 620 S C 1.943 176.606 174.600 0.106 0.000 1.035 620 S CA 1.169 59.418 58.200 0.081 0.000 1.031 620 S CB -0.284 62.937 63.200 0.035 0.000 0.928 620 S HN 0.210 nan 8.310 nan 0.000 0.433 621 L N 1.063 122.299 121.223 0.023 0.000 1.997 621 L HA -0.232 4.109 4.340 0.001 0.000 0.216 621 L C 2.372 179.256 176.870 0.023 0.000 1.074 621 L CA 1.448 56.286 54.840 -0.004 0.000 0.763 621 L CB -0.840 41.189 42.059 -0.050 0.000 0.890 621 L HN 0.332 nan 8.230 nan 0.000 0.434 622 L N -0.890 120.337 121.223 0.008 0.000 1.970 622 L HA -0.286 4.054 4.340 0.001 0.000 0.212 622 L C 2.691 179.573 176.870 0.020 0.000 1.071 622 L CA 1.443 56.285 54.840 0.002 0.000 0.751 622 L CB -0.663 41.389 42.059 -0.011 0.000 0.889 622 L HN 0.290 nan 8.230 nan 0.000 0.432 623 Q N 0.062 119.878 119.800 0.027 0.000 2.165 623 Q HA -0.290 4.050 4.340 0.001 0.000 0.215 623 Q C 1.630 177.568 176.000 -0.102 0.000 1.010 623 Q CA 2.161 57.952 55.803 -0.021 0.000 0.896 623 Q CB -0.593 28.156 28.738 0.018 0.000 0.956 623 Q HN 0.543 nan 8.270 nan 0.000 0.413 624 Y N -1.173 119.103 120.300 -0.040 0.000 2.477 624 Y HA 0.280 4.830 4.550 0.001 0.000 0.303 624 Y C 1.492 177.375 175.900 -0.028 0.000 1.202 624 Y CA 0.691 58.768 58.100 -0.039 0.000 1.282 624 Y CB 0.322 38.746 38.460 -0.060 0.000 1.071 624 Y HN 0.362 nan 8.280 nan 0.000 0.510 625 G N -1.125 107.709 108.800 0.057 0.000 2.213 625 G HA2 -0.230 3.731 3.960 0.001 0.000 0.226 625 G HA3 -0.230 3.731 3.960 0.001 0.000 0.226 625 G C 0.844 175.818 174.900 0.124 0.000 0.992 625 G CA -0.302 44.856 45.100 0.096 0.000 0.632 625 G HN 0.717 nan 8.290 nan 0.000 0.511 626 G N 0.524 109.314 108.800 -0.017 0.000 2.391 626 G HA2 0.441 4.401 3.960 0.001 0.000 0.234 626 G HA3 0.441 4.401 3.960 0.001 0.000 0.234 626 G C 0.409 175.328 174.900 0.031 0.000 1.284 626 G CA 1.301 46.359 45.100 -0.070 0.000 0.873 626 G HN 1.315 nan 8.290 nan 0.000 0.549 627 S N 0.731 116.479 115.700 0.079 0.000 2.554 627 S HA 0.508 4.978 4.470 0.001 0.000 0.278 627 S C 1.145 175.719 174.600 -0.044 0.000 1.242 627 S CA 0.004 58.225 58.200 0.035 0.000 1.051 627 S CB 1.344 64.581 63.200 0.061 0.000 0.986 627 S HN 1.163 nan 8.310 nan 0.000 0.502 628 A N 4.046 126.830 122.820 -0.060 0.000 2.307 628 A HA 0.278 4.598 4.320 0.001 0.000 0.218 628 A C 0.843 178.358 177.584 -0.115 0.000 1.228 628 A CA -0.083 51.888 52.037 -0.112 0.000 0.857 628 A CB -0.265 18.683 19.000 -0.087 0.000 0.897 628 A HN 0.800 nan 8.150 nan 0.000 0.495 629 N N 0.186 118.845 118.700 -0.067 0.000 2.238 629 N HA 0.229 4.970 4.740 0.001 0.000 0.235 629 N C 0.133 175.649 175.510 0.009 0.000 1.209 629 N CA 0.329 53.357 53.050 -0.037 0.000 0.879 629 N CB 0.732 39.208 38.487 -0.018 0.000 1.136 629 N HN 0.367 nan 8.380 nan 0.000 0.517 630 A N 1.042 123.863 122.820 0.002 0.000 2.488 630 A HA 0.144 4.465 4.320 0.001 0.000 0.249 630 A C 0.356 178.065 177.584 0.208 0.000 1.083 630 A CA 0.231 52.328 52.037 0.100 0.000 0.768 630 A CB 0.398 19.471 19.000 0.121 0.000 1.017 630 A HN 0.156 nan 8.150 nan 0.000 0.496 631 E N 1.843 122.151 120.200 0.180 0.000 2.175 631 E HA 0.371 4.721 4.350 0.001 0.000 0.278 631 E C 0.217 176.875 176.600 0.096 0.000 0.969 631 E CA -0.386 56.112 56.400 0.164 0.000 0.796 631 E CB 1.470 31.232 29.700 0.104 0.000 1.104 631 E HN 0.802 nan 8.360 nan 0.000 0.395 632 S N 0.870 116.587 115.700 0.029 0.000 2.626 632 S HA 0.051 4.522 4.470 0.001 0.000 0.257 632 S C 1.342 175.931 174.600 -0.018 0.000 1.288 632 S CA -0.774 57.403 58.200 -0.039 0.000 0.980 632 S CB 0.773 63.988 63.200 0.024 0.000 0.975 632 S HN 0.318 nan 8.310 nan 0.000 0.577 633 V N 0.969 120.845 119.914 -0.062 0.000 2.867 633 V HA -0.115 4.006 4.120 0.001 0.000 0.260 633 V C 2.500 178.579 176.094 -0.024 0.000 1.099 633 V CA 1.506 63.782 62.300 -0.040 0.000 1.122 633 V CB -1.153 30.636 31.823 -0.057 0.000 0.708 633 V HN 0.740 nan 8.190 nan 0.000 0.490 634 Q N 0.133 119.915 119.800 -0.031 0.000 2.389 634 Q HA 0.113 4.453 4.340 0.001 0.000 0.204 634 Q C 1.811 177.802 176.000 -0.016 0.000 0.944 634 Q CA 0.950 56.737 55.803 -0.028 0.000 0.908 634 Q CB 0.333 29.048 28.738 -0.038 0.000 1.002 634 Q HN 0.802 nan 8.270 nan 0.000 0.493 635 G N 0.612 109.419 108.800 0.011 0.000 2.142 635 G HA2 -0.209 3.752 3.960 0.001 0.000 0.225 635 G HA3 -0.209 3.752 3.960 0.001 0.000 0.225 635 G C -0.103 174.838 174.900 0.068 0.000 1.015 635 G CA 0.153 45.279 45.100 0.043 0.000 0.716 635 G HN 0.168 nan 8.290 nan 0.000 0.508 636 V N 1.880 121.837 119.914 0.071 0.000 2.407 636 V HA 0.681 4.802 4.120 0.001 0.000 0.278 636 V C 1.093 177.403 176.094 0.360 0.000 1.037 636 V CA 0.152 62.532 62.300 0.133 0.000 0.900 636 V CB 1.259 33.102 31.823 0.032 0.000 0.983 636 V HN 0.706 nan 8.190 nan 0.000 0.459 637 T N 3.031 117.911 114.554 0.543 0.000 2.881 637 T HA 0.389 4.739 4.350 0.001 0.000 0.278 637 T C -1.983 172.739 174.700 0.037 0.000 0.982 637 T CA -2.014 60.215 62.100 0.215 0.000 0.989 637 T CB 1.723 70.582 68.868 -0.016 0.000 1.058 637 T HN 0.358 nan 8.240 nan 0.000 0.529 638 P HA 0.002 nan 4.420 nan 0.000 0.220 638 P C 1.618 178.840 177.300 -0.129 0.000 1.148 638 P CA 0.139 63.056 63.100 -0.306 0.000 0.803 638 P CB -0.023 31.413 31.700 -0.439 0.000 0.782 639 L N -0.885 120.247 121.223 -0.153 0.000 2.017 639 L HA -0.203 4.137 4.340 0.001 0.000 0.208 639 L C 2.139 178.950 176.870 -0.100 0.000 1.073 639 L CA 2.066 56.818 54.840 -0.148 0.000 0.745 639 L CB -1.477 40.448 42.059 -0.222 0.000 0.894 639 L HN 0.046 nan 8.230 nan 0.000 0.432 640 H N -0.930 118.126 119.070 -0.023 0.000 2.265 640 H HA -0.226 4.330 4.556 0.001 0.000 0.293 640 H C 2.193 177.525 175.328 0.007 0.000 1.089 640 H CA 2.341 58.390 56.048 0.002 0.000 1.244 640 H CB -0.294 29.481 29.762 0.022 0.000 1.355 640 H HN 0.279 nan 8.280 nan 0.000 0.485 641 L N -0.005 121.310 121.223 0.153 0.000 1.944 641 L HA -0.287 4.053 4.340 0.001 0.000 0.218 641 L C 2.926 179.837 176.870 0.067 0.000 1.075 641 L CA 1.187 56.084 54.840 0.094 0.000 0.767 641 L CB -0.979 41.118 42.059 0.065 0.000 0.890 641 L HN 0.397 nan 8.230 nan 0.000 0.434 642 A N 0.019 122.872 122.820 0.056 0.000 1.940 642 A HA -0.292 4.028 4.320 0.001 0.000 0.221 642 A C 2.497 180.092 177.584 0.020 0.000 1.190 642 A CA 2.491 54.575 52.037 0.079 0.000 0.647 642 A CB -0.856 18.170 19.000 0.044 0.000 0.821 642 A HN 0.526 nan 8.150 nan 0.000 0.457 643 A N -0.836 121.991 122.820 0.012 0.000 1.873 643 A HA -0.207 4.113 4.320 0.001 0.000 0.215 643 A C 2.228 179.831 177.584 0.033 0.000 1.186 643 A CA 1.850 53.893 52.037 0.010 0.000 0.616 643 A CB -0.696 18.317 19.000 0.020 0.000 0.823 643 A HN 0.719 nan 8.150 nan 0.000 0.442 644 Q N -0.401 119.433 119.800 0.056 0.000 2.197 644 Q HA -0.205 4.135 4.340 0.001 0.000 0.207 644 Q C 0.724 176.758 176.000 0.056 0.000 0.984 644 Q CA 1.707 57.557 55.803 0.079 0.000 0.869 644 Q CB -0.127 28.649 28.738 0.064 0.000 0.906 644 Q HN 0.598 nan 8.270 nan 0.000 0.426 645 E N -0.668 119.452 120.200 -0.134 0.000 2.437 645 E HA 0.093 4.444 4.350 0.001 0.000 0.189 645 E C 0.813 176.919 176.600 -0.823 0.000 1.054 645 E CA 0.559 56.731 56.400 -0.381 0.000 0.874 645 E CB 0.506 29.916 29.700 -0.484 0.000 1.011 645 E HN 0.590 nan 8.360 nan 0.000 0.474 646 G N 2.344 110.646 108.800 -0.830 0.000 2.187 646 G HA2 -0.272 3.689 3.960 0.001 0.000 0.261 646 G HA3 -0.272 3.689 3.960 0.001 0.000 0.261 646 G C 0.079 174.680 174.900 -0.497 0.000 1.000 646 G CA 0.142 44.589 45.100 -1.089 0.000 0.718 646 G HN 0.385 nan 8.290 nan 0.000 0.519 647 H N 0.280 119.222 119.070 -0.213 0.000 3.224 647 H HA 0.490 5.046 4.556 0.001 0.000 0.265 647 H C 1.654 176.927 175.328 -0.093 0.000 1.461 647 H CA 0.342 56.313 56.048 -0.128 0.000 1.509 647 H CB 0.213 29.921 29.762 -0.089 0.000 1.686 647 H HN 0.400 nan 8.280 nan 0.000 0.514 648 A N 2.807 125.636 122.820 0.016 0.000 1.865 648 A HA -0.205 4.115 4.320 0.001 0.000 0.217 648 A C 2.299 179.889 177.584 0.010 0.000 1.191 648 A CA 1.538 53.576 52.037 0.001 0.000 0.623 648 A CB -0.249 18.742 19.000 -0.014 0.000 0.826 648 A HN 0.673 nan 8.150 nan 0.000 0.444 649 E N -0.975 119.230 120.200 0.008 0.000 2.130 649 E HA -0.278 4.072 4.350 0.001 0.000 0.196 649 E C 1.987 178.584 176.600 -0.006 0.000 0.998 649 E CA 1.764 58.162 56.400 -0.002 0.000 0.806 649 E CB -0.184 29.509 29.700 -0.012 0.000 0.738 649 E HN 0.653 nan 8.360 nan 0.000 0.459 650 M N -0.016 119.581 119.600 -0.005 0.000 2.077 650 M HA -0.144 4.336 4.480 0.001 0.000 0.261 650 M C 2.097 178.392 176.300 -0.008 0.000 1.070 650 M CA 1.251 56.542 55.300 -0.015 0.000 1.125 650 M CB -0.015 32.573 32.600 -0.020 0.000 1.339 650 M HN -0.010 nan 8.290 nan 0.000 0.409 651 V N 1.028 120.943 119.914 0.003 0.000 2.660 651 V HA -0.289 3.831 4.120 0.001 0.000 0.257 651 V C 2.532 178.626 176.094 -0.001 0.000 1.088 651 V CA 1.757 64.051 62.300 -0.010 0.000 1.106 651 V CB -1.873 29.943 31.823 -0.011 0.000 0.686 651 V HN 0.673 nan 8.190 nan 0.000 0.481 652 A N -0.067 122.759 122.820 0.009 0.000 1.855 652 A HA -0.078 4.243 4.320 0.001 0.000 0.213 652 A C 2.097 179.692 177.584 0.018 0.000 1.195 652 A CA 1.548 53.600 52.037 0.024 0.000 0.610 652 A CB -0.576 18.434 19.000 0.016 0.000 0.837 652 A HN 0.413 nan 8.150 nan 0.000 0.444 653 L N 0.384 121.607 121.223 0.001 0.000 1.978 653 L HA -0.214 4.126 4.340 0.001 0.000 0.218 653 L C 2.313 179.178 176.870 -0.007 0.000 1.075 653 L CA 2.032 56.867 54.840 -0.007 0.000 0.767 653 L CB -0.829 41.219 42.059 -0.018 0.000 0.890 653 L HN 0.430 nan 8.230 nan 0.000 0.434 654 L N -1.235 119.977 121.223 -0.018 0.000 1.971 654 L HA -0.301 4.040 4.340 0.001 0.000 0.215 654 L C 2.668 179.534 176.870 -0.006 0.000 1.072 654 L CA 1.883 56.705 54.840 -0.029 0.000 0.758 654 L CB -0.779 41.247 42.059 -0.056 0.000 0.889 654 L HN 0.361 nan 8.230 nan 0.000 0.433 655 L N -0.027 121.208 121.223 0.020 0.000 2.043 655 L HA -0.244 4.097 4.340 0.001 0.000 0.212 655 L C 2.677 179.625 176.870 0.131 0.000 1.075 655 L CA 1.763 56.666 54.840 0.105 0.000 0.752 655 L CB -0.694 41.499 42.059 0.223 0.000 0.891 655 L HN 0.439 nan 8.230 nan 0.000 0.432 656 S N -1.028 114.711 115.700 0.065 0.000 2.653 656 S HA -0.057 4.413 4.470 0.001 0.000 0.233 656 S C 0.970 175.576 174.600 0.008 0.000 0.970 656 S CA 0.488 58.700 58.200 0.020 0.000 0.947 656 S CB -0.098 63.103 63.200 0.002 0.000 0.771 656 S HN 0.269 nan 8.310 nan 0.000 0.538 657 K N 1.017 121.425 120.400 0.013 0.000 3.239 657 K HA 0.261 4.581 4.320 0.001 0.000 0.204 657 K C -0.082 176.519 176.600 0.002 0.000 1.126 657 K CA -0.180 56.107 56.287 -0.000 0.000 0.948 657 K CB 0.161 32.654 32.500 -0.011 0.000 0.818 657 K HN 0.408 nan 8.250 nan 0.000 0.480 658 Q N -1.222 118.588 119.800 0.016 0.000 2.406 658 Q HA -0.207 4.134 4.340 0.001 0.000 0.236 658 Q C 0.007 176.009 176.000 0.004 0.000 0.799 658 Q CA 1.116 56.928 55.803 0.016 0.000 1.286 658 Q CB -1.595 27.146 28.738 0.004 0.000 1.615 658 Q HN 0.522 nan 8.270 nan 0.000 0.621 659 A N 1.740 124.556 122.820 -0.006 0.000 2.520 659 A HA 0.168 4.489 4.320 0.001 0.000 0.245 659 A C 0.453 178.002 177.584 -0.057 0.000 1.072 659 A CA 0.155 52.164 52.037 -0.048 0.000 0.761 659 A CB 0.189 19.149 19.000 -0.067 0.000 1.004 659 A HN 0.269 nan 8.150 nan 0.000 0.499 660 N N 2.692 121.346 118.700 -0.077 0.000 2.448 660 N HA 0.157 4.897 4.740 0.001 0.000 0.250 660 N C 1.361 176.785 175.510 -0.143 0.000 1.136 660 N CA 0.552 53.554 53.050 -0.080 0.000 0.953 660 N CB 0.652 39.109 38.487 -0.050 0.000 1.251 660 N HN 0.641 nan 8.380 nan 0.000 0.502 661 G N 2.901 111.578 108.800 -0.205 0.000 2.499 661 G HA2 -0.254 3.706 3.960 0.001 0.000 0.221 661 G HA3 -0.254 3.706 3.960 0.001 0.000 0.221 661 G C 1.069 175.869 174.900 -0.167 0.000 1.109 661 G CA 0.502 45.445 45.100 -0.262 0.000 0.749 661 G HN 0.579 nan 8.290 nan 0.000 0.568 662 N N -0.494 118.143 118.700 -0.104 0.000 2.205 662 N HA 0.086 4.826 4.740 0.001 0.000 0.201 662 N C 0.342 175.846 175.510 -0.011 0.000 1.128 662 N CA -0.367 52.651 53.050 -0.052 0.000 0.867 662 N CB 0.555 39.024 38.487 -0.030 0.000 0.996 662 N HN 0.268 nan 8.380 nan 0.000 0.503 663 L N 2.007 123.214 121.223 -0.028 0.000 2.562 663 L HA 0.300 4.640 4.340 0.001 0.000 0.271 663 L C 0.588 177.533 176.870 0.126 0.000 1.167 663 L CA -0.045 54.810 54.840 0.025 0.000 0.917 663 L CB -0.048 42.010 42.059 -0.002 0.000 1.187 663 L HN 0.010 nan 8.230 nan 0.000 0.482 664 G N 4.367 113.266 108.800 0.164 0.000 2.434 664 G HA2 0.334 4.294 3.960 0.001 0.000 0.330 664 G HA3 0.334 4.294 3.960 0.001 0.000 0.330 664 G C -0.288 174.710 174.900 0.162 0.000 1.155 664 G CA -0.455 44.783 45.100 0.230 0.000 0.917 664 G HN 0.985 nan 8.290 nan 0.000 0.493 665 N N -0.516 118.205 118.700 0.036 0.000 2.332 665 N HA 0.110 4.850 4.740 0.001 0.000 0.282 665 N C 1.271 176.777 175.510 -0.007 0.000 1.288 665 N CA -0.571 52.456 53.050 -0.038 0.000 0.949 665 N CB 0.514 38.883 38.487 -0.197 0.000 1.108 665 N HN 0.226 nan 8.380 nan 0.000 0.542 666 K N -0.480 119.907 120.400 -0.021 0.000 2.173 666 K HA -0.150 4.171 4.320 0.001 0.000 0.207 666 K C 1.853 178.448 176.600 -0.008 0.000 1.046 666 K CA 2.079 58.361 56.287 -0.009 0.000 0.929 666 K CB -0.341 32.150 32.500 -0.015 0.000 0.720 666 K HN 0.640 nan 8.250 nan 0.000 0.453 667 S N -3.416 112.270 115.700 -0.024 0.000 2.502 667 S HA 0.286 4.756 4.470 0.001 0.000 0.215 667 S C 1.274 175.869 174.600 -0.008 0.000 1.009 667 S CA 0.218 58.404 58.200 -0.023 0.000 0.908 667 S CB 1.040 64.210 63.200 -0.049 0.000 0.801 667 S HN 0.345 nan 8.310 nan 0.000 0.505 668 G N 0.903 109.707 108.800 0.006 0.000 2.273 668 G HA2 -0.087 3.874 3.960 0.001 0.000 0.162 668 G HA3 -0.087 3.874 3.960 0.001 0.000 0.162 668 G C -0.181 174.776 174.900 0.095 0.000 1.006 668 G CA -0.464 44.666 45.100 0.052 0.000 0.704 668 G HN 0.399 nan 8.290 nan 0.000 0.487 669 L N 3.017 124.264 121.223 0.040 0.000 2.418 669 L HA 0.434 4.774 4.340 0.001 0.000 0.274 669 L C 1.245 178.287 176.870 0.286 0.000 1.135 669 L CA 0.504 55.417 54.840 0.123 0.000 0.870 669 L CB 0.761 42.798 42.059 -0.036 0.000 1.154 669 L HN 0.383 nan 8.230 nan 0.000 0.462 670 T N 0.030 114.856 114.554 0.452 0.000 2.907 670 T HA 0.322 4.672 4.350 0.001 0.000 0.284 670 T C -1.918 172.927 174.700 0.242 0.000 1.004 670 T CA -2.103 60.164 62.100 0.279 0.000 1.063 670 T CB 1.864 70.765 68.868 0.055 0.000 0.992 670 T HN 0.255 nan 8.240 nan 0.000 0.483 671 P HA -0.154 nan 4.420 nan 0.000 0.218 671 P C 1.651 178.990 177.300 0.064 0.000 1.154 671 P CA 0.517 63.687 63.100 0.117 0.000 0.872 671 P CB -0.031 31.625 31.700 -0.074 0.000 0.790 672 L N -1.192 120.022 121.223 -0.014 0.000 2.043 672 L HA -0.235 4.106 4.340 0.001 0.000 0.212 672 L C 2.202 179.072 176.870 0.000 0.000 1.075 672 L CA 1.999 56.816 54.840 -0.039 0.000 0.752 672 L CB -1.485 40.505 42.059 -0.114 0.000 0.891 672 L HN 0.097 nan 8.230 nan 0.000 0.432 673 H N -1.166 117.927 119.070 0.038 0.000 2.289 673 H HA -0.207 4.350 4.556 0.001 0.000 0.296 673 H C 2.221 177.533 175.328 -0.027 0.000 1.091 673 H CA 2.041 58.102 56.048 0.021 0.000 1.274 673 H CB -0.182 29.600 29.762 0.032 0.000 1.364 673 H HN 0.303 nan 8.280 nan 0.000 0.490 674 L N -0.183 121.117 121.223 0.129 0.000 2.042 674 L HA -0.185 4.155 4.340 0.001 0.000 0.210 674 L C 2.488 179.354 176.870 -0.007 0.000 1.076 674 L CA 0.799 55.655 54.840 0.027 0.000 0.749 674 L CB -0.553 41.546 42.059 0.066 0.000 0.893 674 L HN 0.187 nan 8.230 nan 0.000 0.432 675 V N 0.483 120.419 119.914 0.036 0.000 2.392 675 V HA -0.318 3.802 4.120 0.001 0.000 0.249 675 V C 2.800 178.855 176.094 -0.064 0.000 1.059 675 V CA 1.899 64.214 62.300 0.023 0.000 1.051 675 V CB -0.851 31.003 31.823 0.052 0.000 0.658 675 V HN 0.504 nan 8.190 nan 0.000 0.455 676 A N -1.197 121.606 122.820 -0.029 0.000 1.969 676 A HA -0.277 4.043 4.320 0.001 0.000 0.218 676 A C 2.211 179.719 177.584 -0.128 0.000 1.169 676 A CA 1.956 53.974 52.037 -0.031 0.000 0.635 676 A CB -0.439 18.593 19.000 0.053 0.000 0.810 676 A HN 0.613 nan 8.150 nan 0.000 0.445 677 Q N -0.479 119.183 119.800 -0.231 0.000 1.967 677 Q HA -0.189 4.152 4.340 0.001 0.000 0.202 677 Q C 1.556 177.329 176.000 -0.379 0.000 0.985 677 Q CA 1.717 57.211 55.803 -0.514 0.000 0.839 677 Q CB -0.100 28.293 28.738 -0.574 0.000 0.906 677 Q HN 0.610 nan 8.270 nan 0.000 0.423 678 E N -0.572 119.431 120.200 -0.328 0.000 2.427 678 E HA 0.048 4.398 4.350 0.001 0.000 0.196 678 E C 0.477 176.730 176.600 -0.579 0.000 1.028 678 E CA 0.744 56.908 56.400 -0.394 0.000 0.864 678 E CB 0.050 29.518 29.700 -0.386 0.000 0.813 678 E HN 0.543 nan 8.360 nan 0.000 0.514 679 G N 3.114 111.648 108.800 -0.444 0.000 2.381 679 G HA2 -0.237 3.724 3.960 0.001 0.000 0.281 679 G HA3 -0.237 3.724 3.960 0.001 0.000 0.281 679 G C -0.499 174.176 174.900 -0.374 0.000 0.984 679 G CA 0.082 44.991 45.100 -0.319 0.000 1.339 679 G HN 0.317 nan 8.290 nan 0.000 0.485 680 H N 1.258 120.291 119.070 -0.062 0.000 2.632 680 H HA 0.305 4.862 4.556 0.001 0.000 0.258 680 H C 1.700 176.956 175.328 -0.120 0.000 1.278 680 H CA -0.239 55.760 56.048 -0.082 0.000 1.352 680 H CB 0.876 30.590 29.762 -0.081 0.000 1.418 680 H HN 0.140 nan 8.280 nan 0.000 0.513 681 V N 3.975 123.841 119.914 -0.080 0.000 2.278 681 V HA -0.246 3.875 4.120 0.001 0.000 0.251 681 V C -0.526 175.381 176.094 -0.311 0.000 1.062 681 V CA 1.885 64.019 62.300 -0.278 0.000 1.038 681 V CB -1.288 30.335 31.823 -0.333 0.000 0.646 681 V HN 0.461 nan 8.190 nan 0.000 0.447 682 P HA -0.154 nan 4.420 nan 0.000 0.214 682 P C 1.977 179.228 177.300 -0.082 0.000 1.169 682 P CA 1.643 64.672 63.100 -0.119 0.000 0.908 682 P CB -0.167 31.497 31.700 -0.062 0.000 0.791 683 V N -0.009 119.883 119.914 -0.037 0.000 2.332 683 V HA -0.289 3.832 4.120 0.001 0.000 0.248 683 V C 2.462 178.557 176.094 0.000 0.000 1.055 683 V CA 2.308 64.602 62.300 -0.010 0.000 1.038 683 V CB -1.830 29.999 31.823 0.010 0.000 0.651 683 V HN 0.118 nan 8.190 nan 0.000 0.450 684 A N -0.172 122.642 122.820 -0.010 0.000 1.978 684 A HA -0.329 3.991 4.320 0.001 0.000 0.220 684 A C 1.982 179.674 177.584 0.180 0.000 1.170 684 A CA 2.373 54.448 52.037 0.063 0.000 0.636 684 A CB -0.637 18.399 19.000 0.060 0.000 0.810 684 A HN 0.673 nan 8.150 nan 0.000 0.448 685 D N -0.734 119.675 120.400 0.015 0.000 2.084 685 D HA -0.107 4.533 4.640 0.001 0.000 0.199 685 D C 1.843 178.215 176.300 0.120 0.000 0.981 685 D CA 1.623 55.732 54.000 0.182 0.000 0.841 685 D CB -0.156 40.653 40.800 0.014 0.000 0.997 685 D HN 0.087 nan 8.370 nan 0.000 0.454 686 V N 0.752 120.699 119.914 0.055 0.000 2.277 686 V HA -0.321 3.799 4.120 0.001 0.000 0.255 686 V C 2.673 178.803 176.094 0.060 0.000 1.074 686 V CA 1.808 64.139 62.300 0.052 0.000 1.058 686 V CB -0.734 31.106 31.823 0.029 0.000 0.656 686 V HN 0.341 nan 8.190 nan 0.000 0.449 687 L N -1.003 120.236 121.223 0.027 0.000 2.027 687 L HA -0.141 4.200 4.340 0.001 0.000 0.206 687 L C 2.361 179.224 176.870 -0.012 0.000 1.074 687 L CA 1.694 56.521 54.840 -0.021 0.000 0.745 687 L CB -0.473 41.553 42.059 -0.055 0.000 0.898 687 L HN 0.273 nan 8.230 nan 0.000 0.433 688 I N -0.698 119.856 120.570 -0.027 0.000 2.226 688 I HA -0.248 3.922 4.170 0.001 0.000 0.245 688 I C 2.569 178.641 176.117 -0.075 0.000 1.100 688 I CA 0.920 62.149 61.300 -0.119 0.000 1.374 688 I CB -0.412 37.377 38.000 -0.352 0.000 1.057 688 I HN 0.174 nan 8.210 nan 0.000 0.413 689 K N 0.338 120.724 120.400 -0.023 0.000 2.063 689 K HA -0.262 4.058 4.320 0.001 0.000 0.208 689 K C 2.037 178.676 176.600 0.066 0.000 1.048 689 K CA 1.737 58.038 56.287 0.024 0.000 0.928 689 K CB -0.893 31.640 32.500 0.056 0.000 0.713 689 K HN 0.522 nan 8.250 nan 0.000 0.442 690 H N -0.945 118.108 119.070 -0.028 0.000 2.456 690 H HA -0.063 4.493 4.556 0.001 0.000 0.296 690 H C 0.574 175.883 175.328 -0.032 0.000 1.079 690 H CA 1.080 57.111 56.048 -0.027 0.000 1.322 690 H CB 0.180 29.926 29.762 -0.028 0.000 1.388 690 H HN 0.396 nan 8.280 nan 0.000 0.538 691 G N 0.044 108.940 108.800 0.160 0.000 2.181 691 G HA2 -0.210 3.751 3.960 0.001 0.000 0.152 691 G HA3 -0.210 3.751 3.960 0.001 0.000 0.152 691 G C -0.096 174.829 174.900 0.041 0.000 1.026 691 G CA 0.156 45.310 45.100 0.091 0.000 0.699 691 G HN 0.310 nan 8.290 nan 0.000 0.497 692 V N 0.852 120.751 119.914 -0.026 0.000 3.319 692 V HA 0.441 4.561 4.120 0.001 0.000 0.303 692 V C 1.489 177.547 176.094 -0.059 0.000 1.094 692 V CA -0.054 62.200 62.300 -0.077 0.000 1.106 692 V CB 1.484 33.236 31.823 -0.118 0.000 1.099 692 V HN 0.497 nan 8.190 nan 0.000 0.476 693 M N 1.553 121.115 119.600 -0.063 0.000 2.184 693 M HA 0.136 4.616 4.480 0.001 0.000 0.351 693 M C 0.730 176.983 176.300 -0.077 0.000 1.395 693 M CA -0.229 55.039 55.300 -0.054 0.000 1.117 693 M CB 1.173 33.747 32.600 -0.042 0.000 1.708 693 M HN 0.623 nan 8.290 nan 0.000 0.468 694 V N 1.930 121.804 119.914 -0.067 0.000 2.323 694 V HA -0.120 4.001 4.120 0.001 0.000 0.244 694 V C 0.827 176.875 176.094 -0.077 0.000 1.041 694 V CA 1.425 63.680 62.300 -0.075 0.000 1.025 694 V CB -0.457 31.331 31.823 -0.059 0.000 0.656 694 V HN 0.745 nan 8.190 nan 0.000 0.451 695 D N 1.330 121.697 120.400 -0.056 0.000 3.179 695 D HA 0.489 5.129 4.640 0.001 0.000 0.267 695 D C 0.454 176.741 176.300 -0.022 0.000 1.348 695 D CA 0.220 54.194 54.000 -0.043 0.000 0.897 695 D CB 0.575 41.353 40.800 -0.036 0.000 1.062 695 D HN 0.463 nan 8.370 nan 0.000 0.494 696 A N 0.922 123.703 122.820 -0.065 0.000 2.477 696 A HA 0.373 4.694 4.320 0.001 0.000 0.246 696 A C 0.909 178.561 177.584 0.114 0.000 1.078 696 A CA -0.081 51.943 52.037 -0.021 0.000 0.770 696 A CB 0.274 19.216 19.000 -0.097 0.000 1.011 696 A HN 0.256 nan 8.150 nan 0.000 0.494 697 T N 0.138 114.805 114.554 0.188 0.000 2.918 697 T HA 0.660 5.010 4.350 0.001 0.000 0.286 697 T C 0.359 175.223 174.700 0.274 0.000 1.026 697 T CA -0.255 62.011 62.100 0.276 0.000 1.031 697 T CB 1.066 70.036 68.868 0.170 0.000 1.046 697 T HN 0.604 nan 8.240 nan 0.000 0.479 698 T N 1.201 115.882 114.554 0.211 0.000 2.729 698 T HA 0.283 4.633 4.350 0.001 0.000 0.298 698 T C 1.456 176.220 174.700 0.106 0.000 1.013 698 T CA -0.800 61.354 62.100 0.089 0.000 0.957 698 T CB 0.596 69.465 68.868 0.001 0.000 1.130 698 T HN 0.761 nan 8.240 nan 0.000 0.526 699 R N -0.346 120.195 120.500 0.068 0.000 2.115 699 R HA 0.061 4.402 4.340 0.001 0.000 0.230 699 R C 2.218 178.571 176.300 0.089 0.000 1.111 699 R CA 1.186 57.326 56.100 0.066 0.000 0.976 699 R CB -0.169 30.155 30.300 0.040 0.000 0.870 699 R HN 0.587 nan 8.270 nan 0.000 0.445 700 M N -1.381 118.298 119.600 0.131 0.000 2.447 700 M HA 0.124 4.604 4.480 0.001 0.000 0.264 700 M C 0.772 177.180 176.300 0.178 0.000 1.095 700 M CA 1.211 56.622 55.300 0.185 0.000 1.125 700 M CB 0.872 33.648 32.600 0.293 0.000 1.389 700 M HN 0.498 nan 8.290 nan 0.000 0.459 701 G N 0.086 109.012 108.800 0.209 0.000 2.155 701 G HA2 -0.176 3.785 3.960 0.001 0.000 0.135 701 G HA3 -0.176 3.785 3.960 0.001 0.000 0.135 701 G C -0.713 174.275 174.900 0.147 0.000 1.023 701 G CA -0.767 44.411 45.100 0.131 0.000 0.688 701 G HN 0.305 nan 8.290 nan 0.000 0.499 702 Y N 1.604 121.982 120.300 0.129 0.000 2.308 702 Y HA 0.617 5.167 4.550 0.001 0.000 0.329 702 Y C 1.288 177.408 175.900 0.367 0.000 1.111 702 Y CA 0.097 58.369 58.100 0.287 0.000 1.179 702 Y CB 1.449 39.924 38.460 0.025 0.000 1.201 702 Y HN 0.309 nan 8.280 nan 0.000 0.483 703 T N -0.532 114.346 114.554 0.539 0.000 2.923 703 T HA 0.363 4.714 4.350 0.001 0.000 0.281 703 T C -2.224 172.727 174.700 0.419 0.000 0.995 703 T CA -2.482 59.837 62.100 0.366 0.000 0.985 703 T CB 1.812 70.670 68.868 -0.017 0.000 1.114 703 T HN 0.262 nan 8.240 nan 0.000 0.548 704 P HA 0.072 nan 4.420 nan 0.000 0.230 704 P C 1.256 178.656 177.300 0.167 0.000 1.158 704 P CA 0.092 63.317 63.100 0.208 0.000 0.769 704 P CB 0.036 31.715 31.700 -0.036 0.000 0.807 705 L N -1.413 119.872 121.223 0.105 0.000 2.034 705 L HA -0.067 4.274 4.340 0.001 0.000 0.203 705 L C 2.201 179.184 176.870 0.188 0.000 1.074 705 L CA 1.851 56.743 54.840 0.086 0.000 0.748 705 L CB -1.383 40.670 42.059 -0.011 0.000 0.905 705 L HN -0.000 nan 8.230 nan 0.000 0.439 706 H N -1.514 117.665 119.070 0.181 0.000 2.272 706 H HA -0.264 4.293 4.556 0.001 0.000 0.289 706 H C 2.153 177.660 175.328 0.297 0.000 1.100 706 H CA 2.052 58.233 56.048 0.222 0.000 1.209 706 H CB -0.344 29.550 29.762 0.220 0.000 1.348 706 H HN 0.242 nan 8.280 nan 0.000 0.481 707 V N 0.640 120.816 119.914 0.437 0.000 2.255 707 V HA -0.308 3.812 4.120 0.001 0.000 0.247 707 V C 2.639 178.936 176.094 0.337 0.000 1.051 707 V CA 1.759 64.274 62.300 0.358 0.000 1.018 707 V CB -0.971 30.984 31.823 0.219 0.000 0.641 707 V HN 0.606 nan 8.190 nan 0.000 0.445 708 A N -0.738 122.217 122.820 0.225 0.000 2.019 708 A HA -0.187 4.133 4.320 0.001 0.000 0.219 708 A C 2.446 180.131 177.584 0.168 0.000 1.164 708 A CA 2.181 54.310 52.037 0.154 0.000 0.644 708 A CB -0.500 18.564 19.000 0.107 0.000 0.805 708 A HN 0.521 nan 8.150 nan 0.000 0.449 709 S N -1.712 114.118 115.700 0.217 0.000 2.377 709 S HA -0.057 4.413 4.470 0.001 0.000 0.223 709 S C 1.835 176.567 174.600 0.221 0.000 1.030 709 S CA 1.089 59.398 58.200 0.182 0.000 0.970 709 S CB -0.481 62.845 63.200 0.209 0.000 0.830 709 S HN 0.849 nan 8.310 nan 0.000 0.473 710 H N 0.184 119.393 119.070 0.233 0.000 2.289 710 H HA -0.075 4.481 4.556 0.001 0.000 0.296 710 H C 0.328 175.743 175.328 0.145 0.000 1.091 710 H CA 1.841 58.016 56.048 0.211 0.000 1.274 710 H CB -0.106 29.809 29.762 0.255 0.000 1.364 710 H HN 0.306 nan 8.280 nan 0.000 0.490 711 Y N -0.957 119.475 120.300 0.220 0.000 2.314 711 Y HA 0.253 4.803 4.550 0.001 0.000 0.359 711 Y C 1.960 177.713 175.900 -0.244 0.000 1.360 711 Y CA -0.180 57.965 58.100 0.076 0.000 1.697 711 Y CB -0.412 38.104 38.460 0.093 0.000 1.630 711 Y HN 0.263 nan 8.280 nan 0.000 0.583 712 G N -0.211 108.575 108.800 -0.023 0.000 2.800 712 G HA2 -0.252 3.708 3.960 0.001 0.000 0.190 712 G HA3 -0.252 3.708 3.960 0.001 0.000 0.190 712 G C 0.106 174.907 174.900 -0.165 0.000 1.468 712 G CA 0.282 45.259 45.100 -0.204 0.000 0.840 712 G HN 0.649 nan 8.290 nan 0.000 0.588 713 N N 0.845 119.503 118.700 -0.070 0.000 1.417 713 N HA -0.143 4.597 4.740 0.001 0.000 0.375 713 N C 1.035 176.523 175.510 -0.036 0.000 1.210 713 N CA 0.332 53.353 53.050 -0.049 0.000 0.781 713 N CB 0.002 38.458 38.487 -0.052 0.000 0.996 713 N HN 0.382 nan 8.380 nan 0.000 0.535 714 I N 3.697 124.252 120.570 -0.025 0.000 3.035 714 I HA -0.105 4.065 4.170 0.001 0.000 0.271 714 I C 1.853 177.985 176.117 0.025 0.000 1.190 714 I CA 0.360 61.660 61.300 -0.000 0.000 1.472 714 I CB 0.152 38.154 38.000 0.003 0.000 1.116 714 I HN 0.482 nan 8.210 nan 0.000 0.443 715 K N 0.590 121.001 120.400 0.018 0.000 2.020 715 K HA -0.247 4.074 4.320 0.001 0.000 0.212 715 K C 2.023 178.661 176.600 0.064 0.000 1.050 715 K CA 1.763 58.068 56.287 0.031 0.000 0.929 715 K CB -0.288 32.214 32.500 0.004 0.000 0.714 715 K HN 0.279 nan 8.250 nan 0.000 0.443 716 L N 0.871 122.122 121.223 0.047 0.000 2.191 716 L HA -0.166 4.174 4.340 0.001 0.000 0.212 716 L C 1.870 178.829 176.870 0.149 0.000 1.103 716 L CA 0.854 55.752 54.840 0.096 0.000 0.769 716 L CB 0.048 42.131 42.059 0.041 0.000 0.908 716 L HN -0.019 nan 8.230 nan 0.000 0.438 717 V N -0.758 119.215 119.914 0.099 0.000 2.626 717 V HA -0.242 3.878 4.120 0.001 0.000 0.252 717 V C 2.383 178.537 176.094 0.101 0.000 1.067 717 V CA 1.577 63.934 62.300 0.094 0.000 1.081 717 V CB -0.696 31.167 31.823 0.067 0.000 0.686 717 V HN 0.428 nan 8.190 nan 0.000 0.468 718 K N -0.455 120.013 120.400 0.114 0.000 2.007 718 K HA -0.110 4.210 4.320 0.001 0.000 0.206 718 K C 2.135 178.825 176.600 0.149 0.000 1.047 718 K CA 1.565 57.915 56.287 0.105 0.000 0.937 718 K CB -0.395 32.165 32.500 0.101 0.000 0.718 718 K HN 0.342 nan 8.250 nan 0.000 0.438 719 F N 2.368 122.347 119.950 0.048 0.000 2.087 719 F HA -0.252 4.275 4.527 0.001 0.000 0.299 719 F C 1.911 177.804 175.800 0.155 0.000 1.100 719 F CA 1.510 59.576 58.000 0.109 0.000 1.226 719 F CB -0.367 38.707 39.000 0.124 0.000 0.983 719 F HN -0.058 nan 8.300 nan 0.000 0.479 720 L N -0.789 120.542 121.223 0.181 0.000 2.083 720 L HA -0.249 4.092 4.340 0.001 0.000 0.209 720 L C 2.492 179.363 176.870 0.003 0.000 1.083 720 L CA 1.043 55.921 54.840 0.064 0.000 0.752 720 L CB -0.679 41.431 42.059 0.086 0.000 0.899 720 L HN 0.234 nan 8.230 nan 0.000 0.433 721 L N -0.979 120.249 121.223 0.008 0.000 2.044 721 L HA -0.197 4.143 4.340 0.001 0.000 0.205 721 L C 2.708 179.535 176.870 -0.072 0.000 1.075 721 L CA 1.164 55.992 54.840 -0.020 0.000 0.747 721 L CB -0.448 41.611 42.059 -0.001 0.000 0.903 721 L HN 0.290 nan 8.230 nan 0.000 0.435 722 Q N -0.560 119.169 119.800 -0.119 0.000 2.077 722 Q HA -0.223 4.118 4.340 0.001 0.000 0.206 722 Q C 1.248 177.039 176.000 -0.347 0.000 0.989 722 Q CA 1.308 56.968 55.803 -0.238 0.000 0.853 722 Q CB -0.180 28.369 28.738 -0.316 0.000 0.907 722 Q HN 0.535 nan 8.270 nan 0.000 0.418 723 H N 1.162 120.069 119.070 -0.272 0.000 2.933 723 H HA 0.051 4.607 4.556 0.001 0.000 0.306 723 H C 0.050 175.281 175.328 -0.162 0.000 1.142 723 H CA 0.424 56.309 56.048 -0.272 0.000 1.193 723 H CB -0.321 29.176 29.762 -0.440 0.000 1.330 723 H HN 0.375 nan 8.280 nan 0.000 0.585 724 Q N -1.377 118.388 119.800 -0.059 0.000 2.457 724 Q HA -0.174 4.167 4.340 0.001 0.000 0.283 724 Q C 0.283 176.265 176.000 -0.029 0.000 1.234 724 Q CA 0.443 56.222 55.803 -0.040 0.000 0.877 724 Q CB -1.581 27.137 28.738 -0.032 0.000 1.250 724 Q HN 0.549 nan 8.270 nan 0.000 0.481 725 A N 1.008 123.811 122.820 -0.028 0.000 2.406 725 A HA 0.207 4.527 4.320 0.001 0.000 0.243 725 A C 0.222 177.786 177.584 -0.034 0.000 1.082 725 A CA 0.168 52.187 52.037 -0.030 0.000 0.786 725 A CB 0.461 19.447 19.000 -0.024 0.000 1.029 725 A HN 0.259 nan 8.150 nan 0.000 0.495 726 D N 1.387 121.760 120.400 -0.045 0.000 2.365 726 D HA 0.176 4.817 4.640 0.001 0.000 0.237 726 D C 0.627 176.896 176.300 -0.051 0.000 1.190 726 D CA -0.058 53.917 54.000 -0.043 0.000 0.867 726 D CB 1.075 41.848 40.800 -0.045 0.000 1.050 726 D HN 0.103 nan 8.370 nan 0.000 0.491 727 V N 4.159 124.057 119.914 -0.027 0.000 3.305 727 V HA -0.062 4.059 4.120 0.001 0.000 0.269 727 V C 0.596 176.691 176.094 0.001 0.000 1.157 727 V CA 1.041 63.333 62.300 -0.013 0.000 1.157 727 V CB -0.523 31.303 31.823 0.005 0.000 0.772 727 V HN 0.430 nan 8.190 nan 0.000 0.498 728 N N 0.725 119.422 118.700 -0.005 0.000 2.282 728 N HA 0.361 5.102 4.740 0.001 0.000 0.240 728 N C 0.130 175.644 175.510 0.007 0.000 1.182 728 N CA 0.449 53.511 53.050 0.019 0.000 0.874 728 N CB 0.676 39.174 38.487 0.018 0.000 1.126 728 N HN 0.377 nan 8.380 nan 0.000 0.516 729 A N 0.797 123.590 122.820 -0.045 0.000 2.515 729 A HA 0.100 4.420 4.320 0.001 0.000 0.263 729 A C 0.469 178.081 177.584 0.046 0.000 1.096 729 A CA 0.340 52.336 52.037 -0.069 0.000 0.769 729 A CB 0.084 18.957 19.000 -0.211 0.000 1.040 729 A HN 0.139 nan 8.150 nan 0.000 0.505 730 K N 1.835 122.274 120.400 0.065 0.000 2.098 730 K HA 0.421 4.742 4.320 0.001 0.000 0.258 730 K C 0.287 176.923 176.600 0.060 0.000 0.973 730 K CA -0.404 55.925 56.287 0.068 0.000 0.898 730 K CB 1.313 33.804 32.500 -0.014 0.000 1.057 730 K HN 0.699 nan 8.250 nan 0.000 0.447 731 T N 1.318 115.822 114.554 -0.085 0.000 2.788 731 T HA 0.078 4.428 4.350 0.001 0.000 0.280 731 T C 1.202 175.851 174.700 -0.086 0.000 0.984 731 T CA -0.296 61.682 62.100 -0.203 0.000 0.972 731 T CB 0.592 69.152 68.868 -0.512 0.000 1.039 731 T HN 0.428 nan 8.240 nan 0.000 0.530 732 K N 0.241 120.615 120.400 -0.045 0.000 2.442 732 K HA 0.120 4.440 4.320 0.001 0.000 0.198 732 K C 1.066 177.665 176.600 -0.001 0.000 1.042 732 K CA 0.800 57.085 56.287 -0.002 0.000 0.958 732 K CB -0.029 32.488 32.500 0.029 0.000 0.766 732 K HN 0.354 nan 8.250 nan 0.000 0.474 733 L N -0.553 120.672 121.223 0.004 0.000 2.965 733 L HA 0.209 4.550 4.340 0.001 0.000 0.254 733 L C 0.814 177.634 176.870 -0.083 0.000 1.220 733 L CA -0.093 54.769 54.840 0.037 0.000 1.023 733 L CB 0.742 42.911 42.059 0.183 0.000 1.355 733 L HN 0.343 nan 8.230 nan 0.000 0.545 734 G N -0.876 107.831 108.800 -0.155 0.000 2.205 734 G HA2 -0.348 3.612 3.960 0.001 0.000 0.261 734 G HA3 -0.348 3.612 3.960 0.001 0.000 0.261 734 G C 0.068 174.637 174.900 -0.552 0.000 0.980 734 G CA -0.168 44.755 45.100 -0.294 0.000 0.632 734 G HN 0.288 nan 8.290 nan 0.000 0.533 735 Y N 2.194 122.212 120.300 -0.471 0.000 2.442 735 Y HA 0.460 5.011 4.550 0.001 0.000 0.330 735 Y C 1.179 176.757 175.900 -0.537 0.000 1.129 735 Y CA 0.434 58.112 58.100 -0.703 0.000 1.365 735 Y CB 1.149 39.308 38.460 -0.502 0.000 1.233 735 Y HN 0.415 nan 8.280 nan 0.000 0.529 736 S N 2.837 118.376 115.700 -0.267 0.000 2.704 736 S HA 0.477 4.947 4.470 0.001 0.000 0.305 736 S C -2.283 172.549 174.600 0.386 0.000 1.107 736 S CA -1.754 56.576 58.200 0.216 0.000 0.993 736 S CB 2.078 65.420 63.200 0.236 0.000 1.110 736 S HN 0.318 nan 8.310 nan 0.000 0.534 737 P HA -0.031 nan 4.420 nan 0.000 0.223 737 P C 1.245 178.708 177.300 0.271 0.000 1.144 737 P CA 0.467 63.796 63.100 0.383 0.000 0.783 737 P CB 0.049 31.861 31.700 0.187 0.000 0.771 738 L N -1.230 120.148 121.223 0.259 0.000 2.034 738 L HA -0.092 4.248 4.340 0.001 0.000 0.203 738 L C 2.069 179.054 176.870 0.193 0.000 1.074 738 L CA 1.973 56.920 54.840 0.177 0.000 0.748 738 L CB -1.532 40.596 42.059 0.115 0.000 0.905 738 L HN -0.025 nan 8.230 nan 0.000 0.439 739 H N -0.571 118.566 119.070 0.112 0.000 2.407 739 H HA -0.226 4.331 4.556 0.001 0.000 0.293 739 H C 2.192 177.595 175.328 0.124 0.000 1.122 739 H CA 2.016 58.147 56.048 0.139 0.000 1.232 739 H CB -0.209 29.709 29.762 0.259 0.000 1.361 739 H HN 0.412 nan 8.280 nan 0.000 0.498 740 Q N -0.042 119.928 119.800 0.284 0.000 2.020 740 Q HA 0.016 4.357 4.340 0.001 0.000 0.198 740 Q C 2.777 178.832 176.000 0.092 0.000 0.974 740 Q CA 1.211 57.138 55.803 0.205 0.000 0.829 740 Q CB -0.820 28.124 28.738 0.343 0.000 0.894 740 Q HN 0.540 nan 8.270 nan 0.000 0.433 741 A N 1.517 124.416 122.820 0.132 0.000 1.948 741 A HA -0.165 4.155 4.320 0.001 0.000 0.220 741 A C 2.301 179.865 177.584 -0.033 0.000 1.177 741 A CA 2.227 54.325 52.037 0.101 0.000 0.636 741 A CB -0.749 18.314 19.000 0.105 0.000 0.815 741 A HN 0.382 nan 8.150 nan 0.000 0.449 742 A N -0.851 121.948 122.820 -0.034 0.000 1.821 742 A HA -0.215 4.106 4.320 0.001 0.000 0.215 742 A C 2.137 179.619 177.584 -0.169 0.000 1.214 742 A CA 1.822 53.802 52.037 -0.095 0.000 0.608 742 A CB -0.973 17.995 19.000 -0.053 0.000 0.862 742 A HN 0.615 nan 8.150 nan 0.000 0.448 743 Q N -1.246 118.501 119.800 -0.089 0.000 2.366 743 Q HA -0.273 4.068 4.340 0.001 0.000 0.214 743 Q C 1.184 177.045 176.000 -0.232 0.000 0.994 743 Q CA 1.982 57.722 55.803 -0.105 0.000 0.909 743 Q CB -0.074 28.611 28.738 -0.089 0.000 0.918 743 Q HN 0.672 nan 8.270 nan 0.000 0.436 744 Q N -1.384 118.175 119.800 -0.402 0.000 2.217 744 Q HA 0.168 4.509 4.340 0.001 0.000 0.217 744 Q C 0.465 175.738 176.000 -1.212 0.000 0.844 744 Q CA 0.622 56.048 55.803 -0.628 0.000 0.957 744 Q CB 1.164 29.600 28.738 -0.503 0.000 1.127 744 Q HN 0.481 nan 8.270 nan 0.000 0.503 745 G N 2.539 110.618 108.800 -1.203 0.000 2.372 745 G HA2 -0.240 3.721 3.960 0.001 0.000 0.297 745 G HA3 -0.240 3.721 3.960 0.001 0.000 0.297 745 G C -0.136 174.259 174.900 -0.842 0.000 1.005 745 G CA 0.183 44.446 45.100 -1.396 0.000 1.173 745 G HN 0.410 nan 8.290 nan 0.000 0.511 746 H N 0.845 119.737 119.070 -0.296 0.000 2.533 746 H HA 0.148 4.704 4.556 0.001 0.000 0.281 746 H C 2.247 177.525 175.328 -0.083 0.000 1.238 746 H CA 0.655 56.614 56.048 -0.148 0.000 1.024 746 H CB -0.304 29.399 29.762 -0.099 0.000 1.604 746 H HN 0.674 nan 8.280 nan 0.000 0.531 747 T N -1.092 113.454 114.554 -0.014 0.000 2.575 747 T HA -0.383 3.967 4.350 0.001 0.000 0.228 747 T C 1.496 176.214 174.700 0.031 0.000 1.332 747 T CA 2.265 64.369 62.100 0.008 0.000 1.074 747 T CB -0.368 68.509 68.868 0.015 0.000 0.806 747 T HN 0.239 nan 8.240 nan 0.000 0.475 748 D N 1.106 121.532 120.400 0.044 0.000 2.190 748 D HA 0.013 4.654 4.640 0.001 0.000 0.200 748 D C 2.009 178.333 176.300 0.040 0.000 0.992 748 D CA 1.100 55.124 54.000 0.039 0.000 0.854 748 D CB -0.415 40.408 40.800 0.040 0.000 0.936 748 D HN 0.608 nan 8.370 nan 0.000 0.462 749 I N -0.253 120.349 120.570 0.053 0.000 2.584 749 I HA -0.133 4.038 4.170 0.001 0.000 0.255 749 I C 1.844 177.991 176.117 0.050 0.000 1.145 749 I CA 0.327 61.658 61.300 0.052 0.000 1.462 749 I CB 0.232 38.269 38.000 0.062 0.000 1.102 749 I HN -0.090 nan 8.210 nan 0.000 0.433 750 V N 0.104 120.044 119.914 0.043 0.000 2.809 750 V HA -0.179 3.941 4.120 0.001 0.000 0.256 750 V C 2.328 178.437 176.094 0.025 0.000 1.080 750 V CA 1.794 64.112 62.300 0.030 0.000 1.102 750 V CB -1.042 30.788 31.823 0.011 0.000 0.705 750 V HN 0.416 nan 8.190 nan 0.000 0.475 751 T N 0.863 115.432 114.554 0.025 0.000 2.698 751 T HA -0.094 4.256 4.350 0.001 0.000 0.260 751 T C 1.938 176.651 174.700 0.023 0.000 1.044 751 T CA 1.494 63.606 62.100 0.021 0.000 1.149 751 T CB -0.348 68.533 68.868 0.021 0.000 0.864 751 T HN 0.273 nan 8.240 nan 0.000 0.419 752 L N 1.386 122.626 121.223 0.027 0.000 2.012 752 L HA 0.000 4.340 4.340 0.001 0.000 0.210 752 L C 2.204 179.091 176.870 0.028 0.000 1.073 752 L CA 1.575 56.431 54.840 0.027 0.000 0.748 752 L CB -1.281 40.797 42.059 0.031 0.000 0.891 752 L HN 0.282 nan 8.230 nan 0.000 0.431 753 L N -1.449 119.795 121.223 0.035 0.000 1.989 753 L HA -0.285 4.056 4.340 0.001 0.000 0.211 753 L C 2.630 179.518 176.870 0.029 0.000 1.071 753 L CA 1.504 56.366 54.840 0.038 0.000 0.749 753 L CB -0.604 41.487 42.059 0.053 0.000 0.890 753 L HN 0.300 nan 8.230 nan 0.000 0.431 754 L N -0.035 121.203 121.223 0.025 0.000 1.989 754 L HA -0.281 4.059 4.340 0.001 0.000 0.211 754 L C 2.763 179.642 176.870 0.015 0.000 1.071 754 L CA 1.616 56.467 54.840 0.019 0.000 0.749 754 L CB -0.473 41.595 42.059 0.014 0.000 0.890 754 L HN 0.267 nan 8.230 nan 0.000 0.431 755 K N 0.014 120.422 120.400 0.015 0.000 2.074 755 K HA -0.207 4.113 4.320 0.001 0.000 0.209 755 K C 1.408 178.014 176.600 0.009 0.000 1.048 755 K CA 1.546 57.839 56.287 0.011 0.000 0.926 755 K CB -0.074 32.433 32.500 0.012 0.000 0.713 755 K HN 0.284 nan 8.250 nan 0.000 0.444 756 N N -0.032 118.675 118.700 0.011 0.000 2.375 756 N HA 0.014 4.754 4.740 0.001 0.000 0.220 756 N C 0.145 175.659 175.510 0.006 0.000 1.170 756 N CA 0.886 53.940 53.050 0.007 0.000 0.833 756 N CB 0.772 39.264 38.487 0.008 0.000 1.069 756 N HN 0.551 nan 8.380 nan 0.000 0.479 757 G N 0.095 108.900 108.800 0.008 0.000 2.157 757 G HA2 -0.291 3.669 3.960 0.001 0.000 0.248 757 G HA3 -0.291 3.669 3.960 0.001 0.000 0.248 757 G C 0.294 175.202 174.900 0.014 0.000 0.979 757 G CA 0.119 45.224 45.100 0.008 0.000 0.650 757 G HN 0.552 nan 8.290 nan 0.000 0.529 758 A N 0.412 123.244 122.820 0.020 0.000 2.524 758 A HA 0.607 4.927 4.320 0.001 0.000 0.250 758 A C 0.987 178.589 177.584 0.029 0.000 1.078 758 A CA 1.208 53.263 52.037 0.031 0.000 0.761 758 A CB 0.418 19.444 19.000 0.044 0.000 1.012 758 A HN 1.796 nan 8.150 nan 0.000 0.500 759 S N 3.735 119.456 115.700 0.034 0.000 2.531 759 S HA 0.381 4.852 4.470 0.001 0.000 0.279 759 S C -1.218 173.400 174.600 0.031 0.000 1.305 759 S CA -0.782 57.435 58.200 0.029 0.000 1.058 759 S CB 0.593 63.811 63.200 0.030 0.000 0.899 759 S HN 0.600 nan 8.310 nan 0.000 0.493 760 P HA 0.241 nan 4.420 nan 0.000 0.267 760 P C -0.597 176.697 177.300 -0.011 0.000 1.289 760 P CA -0.044 63.052 63.100 -0.008 0.000 0.866 760 P CB 0.077 31.772 31.700 -0.009 0.000 1.309 761 N N 1.184 119.889 118.700 0.008 0.000 2.761 761 N HA 0.142 4.883 4.740 0.001 0.000 0.317 761 N C -0.358 175.168 175.510 0.026 0.000 1.546 761 N CA 0.044 53.102 53.050 0.014 0.000 1.015 761 N CB 0.303 38.799 38.487 0.015 0.000 1.343 761 N HN 0.070 nan 8.380 nan 0.000 0.504 762 E N 0.588 120.814 120.200 0.043 0.000 2.114 762 E HA 0.267 4.618 4.350 0.001 0.000 0.266 762 E C -0.233 176.437 176.600 0.115 0.000 0.896 762 E CA -0.606 55.844 56.400 0.084 0.000 0.750 762 E CB 2.369 32.162 29.700 0.155 0.000 1.121 762 E HN -0.077 nan 8.360 nan 0.000 0.413 763 V N 2.805 122.749 119.914 0.049 0.000 2.530 763 V HA 0.129 4.249 4.120 0.001 0.000 0.282 763 V C 0.989 177.070 176.094 -0.022 0.000 1.048 763 V CA -0.176 62.151 62.300 0.045 0.000 0.997 763 V CB 1.314 33.117 31.823 -0.034 0.000 0.987 763 V HN 0.719 nan 8.190 nan 0.000 0.477 764 S N 3.728 119.390 115.700 -0.064 0.000 2.686 764 S HA 0.190 4.661 4.470 0.001 0.000 0.270 764 S C 1.229 175.719 174.600 -0.183 0.000 1.194 764 S CA 0.097 58.116 58.200 -0.301 0.000 0.990 764 S CB 1.289 64.046 63.200 -0.737 0.000 1.029 764 S HN 0.607 nan 8.310 nan 0.000 0.560 765 S N 0.748 116.333 115.700 -0.191 0.000 2.537 765 S HA -0.034 4.436 4.470 0.001 0.000 0.240 765 S C 0.739 175.338 174.600 -0.001 0.000 0.981 765 S CA 0.847 59.011 58.200 -0.060 0.000 0.948 765 S CB -0.534 62.658 63.200 -0.012 0.000 0.759 765 S HN 0.653 nan 8.310 nan 0.000 0.531 766 D N -0.021 120.377 120.400 -0.003 0.000 2.527 766 D HA 0.247 4.887 4.640 0.001 0.000 0.249 766 D C 1.649 178.007 176.300 0.096 0.000 1.029 766 D CA 1.105 55.150 54.000 0.074 0.000 0.951 766 D CB -0.032 40.852 40.800 0.140 0.000 1.093 766 D HN 0.462 nan 8.370 nan 0.000 0.464 767 G N 0.003 108.867 108.800 0.107 0.000 4.106 767 G HA2 -0.093 3.867 3.960 0.001 0.000 0.220 767 G HA3 -0.093 3.867 3.960 0.001 0.000 0.220 767 G C 0.061 175.103 174.900 0.236 0.000 0.853 767 G CA 0.009 45.255 45.100 0.243 0.000 0.920 767 G HN 0.206 nan 8.290 nan 0.000 0.715 768 T N 1.947 116.576 114.554 0.124 0.000 2.907 768 T HA 0.525 4.876 4.350 0.001 0.000 0.298 768 T C 0.497 175.247 174.700 0.083 0.000 1.017 768 T CA 0.672 62.833 62.100 0.101 0.000 1.118 768 T CB 1.762 70.706 68.868 0.126 0.000 0.948 768 T HN 0.780 nan 8.240 nan 0.000 0.531 769 T N -0.556 114.005 114.554 0.011 0.000 2.908 769 T HA 0.449 4.799 4.350 0.001 0.000 0.290 769 T C -2.279 172.262 174.700 -0.264 0.000 1.034 769 T CA -2.400 59.639 62.100 -0.100 0.000 1.010 769 T CB 1.741 70.600 68.868 -0.015 0.000 1.068 769 T HN 0.099 nan 8.240 nan 0.000 0.481 770 P HA -0.118 nan 4.420 nan 0.000 0.217 770 P C 1.515 178.724 177.300 -0.151 0.000 1.148 770 P CA 0.541 63.417 63.100 -0.373 0.000 0.834 770 P CB 0.040 31.535 31.700 -0.340 0.000 0.783 771 L N -0.484 120.675 121.223 -0.106 0.000 2.005 771 L HA -0.061 4.280 4.340 0.001 0.000 0.207 771 L C 2.268 179.113 176.870 -0.042 0.000 1.072 771 L CA 2.069 56.876 54.840 -0.055 0.000 0.744 771 L CB -1.591 40.446 42.059 -0.037 0.000 0.895 771 L HN -0.115 nan 8.230 nan 0.000 0.433 772 A N -0.174 122.621 122.820 -0.042 0.000 1.915 772 A HA -0.307 4.014 4.320 0.001 0.000 0.220 772 A C 2.318 179.892 177.584 -0.016 0.000 1.198 772 A CA 2.664 54.684 52.037 -0.028 0.000 0.647 772 A CB -1.117 17.873 19.000 -0.016 0.000 0.825 772 A HN 0.535 nan 8.150 nan 0.000 0.456 773 I N -0.730 119.835 120.570 -0.009 0.000 2.110 773 I HA -0.243 3.927 4.170 0.001 0.000 0.236 773 I C 2.976 179.101 176.117 0.013 0.000 1.068 773 I CA 1.253 62.561 61.300 0.013 0.000 1.333 773 I CB -0.379 37.646 38.000 0.042 0.000 1.054 773 I HN 0.360 nan 8.210 nan 0.000 0.402 774 A N 0.180 123.004 122.820 0.007 0.000 1.940 774 A HA -0.351 3.969 4.320 0.001 0.000 0.221 774 A C 2.290 179.903 177.584 0.047 0.000 1.190 774 A CA 2.292 54.353 52.037 0.041 0.000 0.647 774 A CB -0.735 18.273 19.000 0.012 0.000 0.821 774 A HN 0.387 nan 8.150 nan 0.000 0.457 775 K N -1.362 119.042 120.400 0.007 0.000 1.973 775 K HA -0.125 4.195 4.320 0.001 0.000 0.212 775 K C 2.394 178.977 176.600 -0.029 0.000 1.047 775 K CA 1.477 57.758 56.287 -0.011 0.000 0.937 775 K CB -0.241 32.245 32.500 -0.023 0.000 0.721 775 K HN 0.407 nan 8.250 nan 0.000 0.440 776 R N 0.543 121.015 120.500 -0.047 0.000 2.185 776 R HA -0.162 4.179 4.340 0.001 0.000 0.247 776 R C 1.657 177.901 176.300 -0.094 0.000 1.159 776 R CA 1.209 57.251 56.100 -0.098 0.000 0.988 776 R CB -0.094 30.112 30.300 -0.156 0.000 0.871 776 R HN 0.067 nan 8.270 nan 0.000 0.458 777 L N -0.638 120.562 121.223 -0.037 0.000 2.592 777 L HA 0.222 4.562 4.340 0.001 0.000 0.227 777 L C 1.233 178.012 176.870 -0.153 0.000 1.127 777 L CA 1.015 55.828 54.840 -0.045 0.000 0.884 777 L CB 0.402 42.545 42.059 0.141 0.000 1.065 777 L HN 0.402 nan 8.230 nan 0.000 0.457 778 G N -1.355 107.387 108.800 -0.097 0.000 2.203 778 G HA2 -0.380 3.580 3.960 0.001 0.000 0.263 778 G HA3 -0.380 3.580 3.960 0.001 0.000 0.263 778 G C 0.031 174.836 174.900 -0.158 0.000 1.012 778 G CA -0.084 44.942 45.100 -0.123 0.000 0.749 778 G HN 0.261 nan 8.290 nan 0.000 0.512 779 Y N -0.736 119.531 120.300 -0.055 0.000 2.531 779 Y HA 0.434 4.984 4.550 0.001 0.000 0.347 779 Y C 1.566 177.439 175.900 -0.044 0.000 1.024 779 Y CA -0.370 57.697 58.100 -0.056 0.000 1.306 779 Y CB 0.847 39.263 38.460 -0.074 0.000 1.149 779 Y HN 0.122 nan 8.280 nan 0.000 0.527 780 I N 1.121 121.739 120.570 0.079 0.000 2.429 780 I HA -0.170 4.001 4.170 0.001 0.000 0.247 780 I C 2.034 178.181 176.117 0.050 0.000 1.099 780 I CA 1.343 62.670 61.300 0.044 0.000 1.422 780 I CB -0.327 37.679 38.000 0.010 0.000 1.112 780 I HN 0.566 nan 8.210 nan 0.000 0.430 781 S N -0.061 115.675 115.700 0.059 0.000 2.392 781 S HA -0.218 4.253 4.470 0.001 0.000 0.232 781 S C 2.097 176.717 174.600 0.034 0.000 1.041 781 S CA 1.772 59.998 58.200 0.043 0.000 1.026 781 S CB -0.704 62.526 63.200 0.049 0.000 0.845 781 S HN 0.349 nan 8.310 nan 0.000 0.465 782 V N 1.678 121.618 119.914 0.042 0.000 2.283 782 V HA -0.151 3.970 4.120 0.001 0.000 0.243 782 V C 2.521 178.624 176.094 0.015 0.000 1.039 782 V CA 2.098 64.407 62.300 0.016 0.000 1.016 782 V CB -1.419 30.399 31.823 -0.007 0.000 0.650 782 V HN 0.520 nan 8.190 nan 0.000 0.449 783 T N -0.366 114.204 114.554 0.027 0.000 2.778 783 T HA -0.238 4.113 4.350 0.001 0.000 0.269 783 T C 1.557 176.261 174.700 0.006 0.000 1.050 783 T CA 1.712 63.819 62.100 0.013 0.000 1.137 783 T CB -0.372 68.504 68.868 0.014 0.000 0.860 783 T HN 0.464 nan 8.240 nan 0.000 0.468 784 D N 0.802 121.209 120.400 0.011 0.000 2.077 784 D HA -0.050 4.591 4.640 0.001 0.000 0.196 784 D C 2.409 178.712 176.300 0.005 0.000 0.986 784 D CA 0.841 54.845 54.000 0.007 0.000 0.829 784 D CB -0.566 40.240 40.800 0.010 0.000 0.983 784 D HN 0.213 nan 8.370 nan 0.000 0.453 785 V N 1.465 121.382 119.914 0.006 0.000 2.332 785 V HA -0.222 3.898 4.120 0.001 0.000 0.248 785 V C 2.635 178.729 176.094 0.000 0.000 1.055 785 V CA 1.217 63.519 62.300 0.005 0.000 1.038 785 V CB -0.487 31.340 31.823 0.006 0.000 0.651 785 V HN 0.216 nan 8.190 nan 0.000 0.450 786 L N -0.669 120.551 121.223 -0.004 0.000 2.156 786 L HA -0.109 4.232 4.340 0.001 0.000 0.208 786 L C 2.565 179.430 176.870 -0.009 0.000 1.095 786 L CA 1.097 55.930 54.840 -0.011 0.000 0.770 786 L CB -0.585 41.461 42.059 -0.022 0.000 0.914 786 L HN 0.278 nan 8.230 nan 0.000 0.439 787 K N 0.663 121.059 120.400 -0.006 0.000 2.052 787 K HA -0.205 4.115 4.320 0.001 0.000 0.215 787 K C 1.816 178.414 176.600 -0.003 0.000 1.053 787 K CA 1.955 58.239 56.287 -0.005 0.000 0.934 787 K CB -0.660 31.838 32.500 -0.003 0.000 0.717 787 K HN 0.062 nan 8.250 nan 0.000 0.450 788 V N 0.438 120.351 119.914 -0.001 0.000 2.214 788 V HA -0.284 3.836 4.120 0.001 0.000 0.244 788 V C 2.293 178.388 176.094 0.001 0.000 1.045 788 V CA 2.207 64.507 62.300 0.001 0.000 0.993 788 V CB -1.099 30.725 31.823 0.002 0.000 0.633 788 V HN 0.390 nan 8.190 nan 0.000 0.449 789 V N -1.779 118.135 119.914 0.001 0.000 2.759 789 V HA -0.087 4.033 4.120 0.001 0.000 0.256 789 V C 1.223 177.318 176.094 0.001 0.000 1.080 789 V CA 1.438 63.739 62.300 0.001 0.000 1.101 789 V CB -1.406 30.418 31.823 0.002 0.000 0.698 789 V HN 0.551 nan 8.190 nan 0.000 0.477 790 T N 1.729 116.282 114.554 -0.002 0.000 2.918 790 T HA 0.258 4.609 4.350 0.001 0.000 0.302 790 T C -0.089 174.614 174.700 0.006 0.000 1.045 790 T CA 0.076 62.175 62.100 -0.001 0.000 1.114 790 T CB 0.973 69.837 68.868 -0.008 0.000 0.965 790 T HN 0.511 nan 8.240 nan 0.000 0.540 791 D N 0.743 121.151 120.400 0.014 0.000 2.469 791 D HA 0.193 4.834 4.640 0.001 0.000 0.278 791 D C 0.562 176.880 176.300 0.029 0.000 1.231 791 D CA -0.533 53.478 54.000 0.020 0.000 1.075 791 D CB 0.327 41.140 40.800 0.022 0.000 1.121 791 D HN 0.645 nan 8.370 nan 0.000 0.571 792 E N -0.741 119.480 120.200 0.035 0.000 2.344 792 E HA 0.126 4.476 4.350 0.001 0.000 0.270 792 E C -0.434 176.214 176.600 0.081 0.000 1.021 792 E CA -0.316 56.111 56.400 0.044 0.000 0.887 792 E CB 0.108 29.831 29.700 0.038 0.000 0.997 792 E HN 0.311 nan 8.360 nan 0.000 0.429 793 T N 0.686 115.282 114.554 0.070 0.000 4.280 793 T HA 0.010 4.360 4.350 0.001 0.000 0.245 793 T C 1.069 175.885 174.700 0.194 0.000 1.100 793 T CA -0.133 62.032 62.100 0.109 0.000 1.137 793 T CB -0.446 68.397 68.868 -0.041 0.000 1.296 793 T HN 0.509 nan 8.240 nan 0.000 0.998 794 S N 2.049 117.906 115.700 0.261 0.000 2.672 794 S HA 0.109 4.579 4.470 0.001 0.000 0.250 794 S C 0.311 175.115 174.600 0.340 0.000 0.975 794 S CA -0.451 57.876 58.200 0.212 0.000 0.971 794 S CB -1.389 61.877 63.200 0.110 0.000 0.765 794 S HN 0.954 nan 8.310 nan 0.000 0.543 795 F N -3.228 116.722 119.950 -0.001 0.000 2.858 795 F HA 0.745 5.272 4.527 0.001 0.000 0.319 795 F C -1.673 174.128 175.800 0.003 0.000 1.166 795 F CA -1.700 56.300 58.000 0.001 0.000 0.899 795 F CB 1.054 40.054 39.000 0.000 0.000 1.332 795 F HN -0.161 nan 8.300 nan 0.000 0.461 796 V N 1.830 121.544 119.914 -0.332 0.000 3.114 796 V HA 0.531 4.652 4.120 0.001 0.000 0.308 796 V C -0.440 175.487 176.094 -0.278 0.000 1.168 796 V CA -0.884 61.164 62.300 -0.421 0.000 1.015 796 V CB 1.983 33.694 31.823 -0.187 0.000 1.050 796 V HN 0.838 nan 8.190 nan 0.000 0.433 803 R N 2.332 122.943 120.500 0.185 0.000 2.254 803 R HA 0.513 4.854 4.340 0.001 0.000 0.318 803 R C 0.505 176.878 176.300 0.120 0.000 1.031 803 R CA -0.284 55.901 56.100 0.141 0.000 0.905 803 R CB 1.583 31.960 30.300 0.128 0.000 1.050 803 R HN 0.323 nan 8.270 nan 0.000 0.456 804 M N 0.134 119.755 119.600 0.034 0.000 2.474 804 M HA 0.284 4.764 4.480 0.001 0.000 0.238 804 M C 0.138 176.176 176.300 -0.437 0.000 1.111 804 M CA -0.343 54.867 55.300 -0.150 0.000 1.025 804 M CB 1.504 34.006 32.600 -0.163 0.000 1.348 804 M HN 0.403 nan 8.290 nan 0.000 0.579 805 S N 0.249 115.466 115.700 -0.806 0.000 2.736 805 S HA 0.643 5.113 4.470 0.001 0.000 0.285 805 S C -1.764 172.304 174.600 -0.887 0.000 1.163 805 S CA -0.631 57.054 58.200 -0.858 0.000 1.025 805 S CB 0.354 62.764 63.200 -1.316 0.000 1.030 805 S HN 0.431 nan 8.310 nan 0.000 0.486 806 F N 4.261 124.118 119.950 -0.156 0.000 2.540 806 F HA 0.555 5.083 4.527 0.001 0.000 0.317 806 F C -2.229 173.177 175.800 -0.657 0.000 1.104 806 F CA -2.047 55.767 58.000 -0.309 0.000 0.913 806 F CB 2.091 40.977 39.000 -0.190 0.000 1.170 806 F HN 0.356 nan 8.300 nan 0.000 0.450 807 P HA 0.143 nan 4.420 nan 0.000 0.275 807 P C -0.882 176.097 177.300 -0.535 0.000 1.228 807 P CA -0.575 61.877 63.100 -1.081 0.000 0.786 807 P CB 0.548 31.940 31.700 -0.514 0.000 0.927 808 E N 0.214 120.100 120.200 -0.523 0.000 2.418 808 E HA 0.228 4.578 4.350 0.001 0.000 0.261 808 E C 0.117 176.605 176.600 -0.186 0.000 1.070 808 E CA 0.187 56.425 56.400 -0.271 0.000 0.931 808 E CB 0.215 29.779 29.700 -0.227 0.000 0.954 808 E HN 0.338 nan 8.360 nan 0.000 0.439 809 T N 0.252 114.735 114.554 -0.119 0.000 2.838 809 T HA 0.395 4.745 4.350 0.001 0.000 0.292 809 T C -0.815 173.840 174.700 -0.075 0.000 1.113 809 T CA -0.735 61.315 62.100 -0.083 0.000 1.008 809 T CB 1.425 70.272 68.868 -0.034 0.000 1.259 809 T HN 0.230 nan 8.240 nan 0.000 0.520 810 V N 3.173 123.049 119.914 -0.063 0.000 2.785 810 V HA 0.375 4.495 4.120 0.001 0.000 0.300 810 V C 0.546 176.619 176.094 -0.034 0.000 1.062 810 V CA -0.507 61.759 62.300 -0.057 0.000 1.029 810 V CB 1.348 33.138 31.823 -0.055 0.000 1.024 810 V HN 0.887 nan 8.190 nan 0.000 0.477 811 D N 1.086 121.468 120.400 -0.030 0.000 2.261 811 D HA 0.262 4.902 4.640 0.001 0.000 0.289 811 D C 0.107 176.404 176.300 -0.004 0.000 1.162 811 D CA -0.204 53.786 54.000 -0.017 0.000 1.089 811 D CB 0.464 41.255 40.800 -0.015 0.000 1.162 811 D HN 0.637 nan 8.370 nan 0.000 0.521 812 E N 0.000 120.204 120.200 0.006 0.000 2.725 812 E HA 0.000 4.350 4.350 0.001 0.000 0.291 812 E CA 0.000 56.415 56.400 0.025 0.000 0.976 812 E CB 0.000 29.720 29.700 0.033 0.000 0.812 812 E HN 0.000 nan 8.360 nan 0.000 0.440