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 2jfd_1_D DATA FIRST_RESID 419 DATA SEQUENCE QSMRLLRASG RTPEAVQKLL EQGLRHSQDL AFLSMLNDIA AVPATAMPFR DATA SEQUENCE GYAVLGGEXX GPEVQQVPAG ERPLWFICSG MGTQWRGMGL SLMRLDRFRD DATA SEQUENCE SILRSDEAVK PFGLKVSQLL LSTDESTFDD IVHSFVSLTA IQIGLIDLLS DATA SEQUENCE CMGLRPDGIV GHSLGEVACG YADGCLSQEE AVLAAYWRGQ CIKEAHLPPG DATA SEQUENCE AMAAVGLSWE ECKQRCPPGV VPACHNSKDT VTISGPQAPV FEFVEQLRKE DATA SEQUENCE GVFAKEVRTG GMAFHSYFME AIAPPLLQEL KKVIREPKPR SARWLSTSIP DATA SEQUENCE EAQWHSSLAR TSSAEYNVNN LVSPVLFQEA LWHVPEHAVV LEIAPHALLQ DATA SEQUENCE AVLKRGLKPS CTIIPLMKKD HRDNLEFFLA GIGRLHLSGI DANPNALFPP DATA SEQUENCE V 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 419 Q HA 0.000 nan 4.340 nan 0.000 0.214 419 Q C 0.000 176.023 176.000 0.039 0.000 1.003 419 Q CA 0.000 55.838 55.803 0.058 0.000 1.022 419 Q CB 0.000 28.766 28.738 0.047 0.000 1.108 420 S N 1.050 116.754 115.700 0.007 0.000 2.574 420 S HA 0.353 4.823 4.470 0.000 0.000 0.242 420 S C 0.623 175.181 174.600 -0.069 0.000 0.982 420 S CA -0.338 57.839 58.200 -0.039 0.000 0.977 420 S CB -0.070 63.114 63.200 -0.027 0.000 0.814 420 S HN 0.401 nan 8.310 nan 0.000 0.464 421 M N 3.142 122.720 119.600 -0.037 0.000 2.248 421 M HA 0.180 4.660 4.480 0.000 0.000 0.345 421 M C -0.509 175.693 176.300 -0.163 0.000 1.243 421 M CA 0.562 55.841 55.300 -0.036 0.000 1.090 421 M CB 0.293 32.922 32.600 0.048 0.000 1.683 421 M HN 0.077 nan 8.290 nan 0.000 0.450 422 R N 4.013 124.420 120.500 -0.155 0.000 2.740 422 R HA 0.508 4.848 4.340 0.000 0.000 0.273 422 R C -1.676 174.596 176.300 -0.045 0.000 0.998 422 R CA -0.954 54.988 56.100 -0.263 0.000 0.900 422 R CB 1.574 31.668 30.300 -0.342 0.000 1.223 422 R HN 0.754 nan 8.270 nan 0.000 0.466 423 L N 2.554 123.795 121.223 0.030 0.000 2.276 423 L HA 0.448 4.788 4.340 0.000 0.000 0.286 423 L C -1.115 175.783 176.870 0.046 0.000 1.061 423 L CA -0.510 54.374 54.840 0.073 0.000 0.807 423 L CB 0.822 42.926 42.059 0.075 0.000 1.177 423 L HN 0.419 nan 8.230 nan 0.000 0.429 424 L N 6.337 127.598 121.223 0.063 0.000 2.313 424 L HA 0.644 4.984 4.340 0.000 0.000 0.283 424 L C -0.460 176.440 176.870 0.051 0.000 1.013 424 L CA -0.340 54.527 54.840 0.044 0.000 0.816 424 L CB 1.185 43.278 42.059 0.057 0.000 1.236 424 L HN 0.871 nan 8.230 nan 0.000 0.419 425 R N 4.392 124.863 120.500 -0.049 0.000 2.664 425 R HA 1.002 5.342 4.340 0.000 0.000 0.286 425 R C -1.133 175.107 176.300 -0.100 0.000 0.967 425 R CA -0.768 55.234 56.100 -0.164 0.000 0.933 425 R CB 1.658 31.583 30.300 -0.625 0.000 1.146 425 R HN 0.687 nan 8.270 nan 0.000 0.468 426 A N 1.346 124.204 122.820 0.063 0.000 2.566 426 A HA 0.773 5.093 4.320 0.000 0.000 0.292 426 A C -1.103 176.666 177.584 0.308 0.000 1.112 426 A CA -0.772 51.351 52.037 0.143 0.000 0.707 426 A CB 2.408 21.472 19.000 0.106 0.000 1.302 426 A HN 0.661 nan 8.150 nan 0.000 0.409 427 S N -1.575 114.252 115.700 0.210 0.000 2.607 427 S HA 0.952 5.422 4.470 0.000 0.000 0.273 427 S C -0.129 174.551 174.600 0.133 0.000 1.148 427 S CA 0.071 58.384 58.200 0.187 0.000 0.833 427 S CB 2.130 65.433 63.200 0.171 0.000 1.130 427 S HN 2.237 nan 8.310 nan 0.000 0.470 428 G N 0.428 109.313 108.800 0.143 0.000 2.321 428 G HA2 0.297 4.257 3.960 0.000 0.000 0.296 428 G HA3 0.297 4.257 3.960 0.000 0.000 0.296 428 G C -0.814 174.205 174.900 0.198 0.000 1.287 428 G CA -0.751 44.429 45.100 0.133 0.000 0.846 428 G HN 0.497 nan 8.290 nan 0.000 0.508 429 R N -0.699 119.906 120.500 0.174 0.000 2.290 429 R HA 0.206 4.546 4.340 0.000 0.000 0.197 429 R C 0.491 176.984 176.300 0.322 0.000 0.913 429 R CA 1.223 57.458 56.100 0.224 0.000 1.040 429 R CB 0.476 30.847 30.300 0.118 0.000 0.992 429 R HN 0.711 nan 8.270 nan 0.000 0.500 430 T N -2.647 111.979 114.554 0.120 0.000 2.956 430 T HA 0.255 4.605 4.350 0.000 0.000 0.312 430 T C -2.461 171.985 174.700 -0.423 0.000 1.151 430 T CA -1.806 60.130 62.100 -0.275 0.000 1.024 430 T CB 2.939 71.711 68.868 -0.159 0.000 1.140 430 T HN -0.285 nan 8.240 nan 0.000 0.473 431 P HA -0.102 nan 4.420 nan 0.000 0.216 431 P C 1.064 178.241 177.300 -0.205 0.000 1.150 431 P CA 1.232 64.067 63.100 -0.442 0.000 0.837 431 P CB 0.243 31.648 31.700 -0.490 0.000 0.786 432 E N 0.656 120.733 120.200 -0.206 0.000 2.065 432 E HA -0.214 4.136 4.350 0.000 0.000 0.201 432 E C 2.329 178.891 176.600 -0.064 0.000 1.016 432 E CA 2.147 58.480 56.400 -0.111 0.000 0.818 432 E CB -1.270 28.369 29.700 -0.101 0.000 0.749 432 E HN 0.223 nan 8.360 nan 0.000 0.453 433 A N 0.432 123.218 122.820 -0.057 0.000 1.865 433 A HA -0.192 4.128 4.320 0.000 0.000 0.217 433 A C 2.547 180.140 177.584 0.013 0.000 1.191 433 A CA 1.704 53.735 52.037 -0.009 0.000 0.623 433 A CB -0.925 18.081 19.000 0.010 0.000 0.826 433 A HN 0.149 nan 8.150 nan 0.000 0.444 434 V N 0.020 119.947 119.914 0.021 0.000 2.252 434 V HA -0.306 3.814 4.120 0.000 0.000 0.249 434 V C 2.808 178.921 176.094 0.031 0.000 1.056 434 V CA 2.296 64.627 62.300 0.053 0.000 1.022 434 V CB -0.743 31.132 31.823 0.086 0.000 0.641 434 V HN 0.617 nan 8.190 nan 0.000 0.445 435 Q N -0.138 119.662 119.800 0.000 0.000 2.124 435 Q HA -0.225 4.115 4.340 0.000 0.000 0.202 435 Q C 2.308 178.313 176.000 0.008 0.000 0.977 435 Q CA 1.748 57.547 55.803 -0.006 0.000 0.850 435 Q CB -0.116 28.604 28.738 -0.030 0.000 0.901 435 Q HN 0.613 nan 8.270 nan 0.000 0.429 436 K N -0.158 120.248 120.400 0.010 0.000 2.103 436 K HA -0.022 4.299 4.320 0.000 0.000 0.204 436 K C 2.244 178.873 176.600 0.048 0.000 1.052 436 K CA 0.590 56.891 56.287 0.023 0.000 0.945 436 K CB -0.036 32.474 32.500 0.017 0.000 0.722 436 K HN 0.137 nan 8.250 nan 0.000 0.443 437 L N 0.744 121.997 121.223 0.050 0.000 2.012 437 L HA -0.244 4.096 4.340 0.000 0.000 0.210 437 L C 2.202 179.124 176.870 0.087 0.000 1.073 437 L CA 1.374 56.255 54.840 0.069 0.000 0.748 437 L CB -0.476 41.617 42.059 0.057 0.000 0.891 437 L HN 0.208 nan 8.230 nan 0.000 0.431 438 L N -0.913 120.348 121.223 0.064 0.000 2.005 438 L HA -0.209 4.131 4.340 0.000 0.000 0.207 438 L C 2.479 179.385 176.870 0.061 0.000 1.072 438 L CA 1.205 56.081 54.840 0.060 0.000 0.744 438 L CB -0.719 41.358 42.059 0.031 0.000 0.895 438 L HN 0.245 nan 8.230 nan 0.000 0.433 439 E N -0.105 120.120 120.200 0.041 0.000 2.164 439 E HA -0.313 4.037 4.350 0.000 0.000 0.206 439 E C 2.342 178.976 176.600 0.056 0.000 1.032 439 E CA 1.620 58.038 56.400 0.031 0.000 0.832 439 E CB -0.039 29.674 29.700 0.021 0.000 0.742 439 E HN 0.456 nan 8.360 nan 0.000 0.460 440 Q N -0.963 118.900 119.800 0.105 0.000 2.079 440 Q HA -0.105 4.235 4.340 0.000 0.000 0.200 440 Q C 2.287 178.429 176.000 0.236 0.000 0.974 440 Q CA 1.384 57.299 55.803 0.187 0.000 0.840 440 Q CB -0.376 28.520 28.738 0.264 0.000 0.898 440 Q HN 0.369 nan 8.270 nan 0.000 0.430 441 G N 1.190 110.126 108.800 0.227 0.000 2.418 441 G HA2 -0.244 3.716 3.960 0.000 0.000 0.217 441 G HA3 -0.244 3.716 3.960 0.000 0.000 0.217 441 G C 1.485 176.443 174.900 0.096 0.000 1.158 441 G CA 0.770 45.997 45.100 0.213 0.000 0.771 441 G HN 0.306 nan 8.290 nan 0.000 0.545 442 L N 1.822 123.078 121.223 0.055 0.000 2.012 442 L HA -0.047 4.293 4.340 0.000 0.000 0.210 442 L C 2.699 179.549 176.870 -0.034 0.000 1.073 442 L CA 2.171 57.016 54.840 0.009 0.000 0.748 442 L CB -0.455 41.604 42.059 0.001 0.000 0.891 442 L HN 0.382 nan 8.230 nan 0.000 0.431 443 R N -1.643 118.821 120.500 -0.061 0.000 2.328 443 R HA -0.043 4.297 4.340 0.000 0.000 0.200 443 R C 0.055 176.138 176.300 -0.361 0.000 0.983 443 R CA 0.764 56.760 56.100 -0.175 0.000 1.062 443 R CB -0.812 29.379 30.300 -0.181 0.000 0.956 443 R HN 0.539 nan 8.270 nan 0.000 0.479 444 H N 0.252 119.195 119.070 -0.212 0.000 2.637 444 H HA 0.126 4.682 4.556 0.000 0.000 0.245 444 H C 1.167 176.377 175.328 -0.197 0.000 1.190 444 H CA 0.198 56.044 56.048 -0.336 0.000 0.934 444 H CB 1.146 30.411 29.762 -0.827 0.000 1.950 444 H HN 0.300 nan 8.280 nan 0.000 0.614 445 S N -0.566 115.114 115.700 -0.034 0.000 2.392 445 S HA -0.335 4.135 4.470 0.000 0.000 0.232 445 S C 2.097 176.688 174.600 -0.015 0.000 1.041 445 S CA 1.722 59.913 58.200 -0.014 0.000 1.026 445 S CB -0.328 62.858 63.200 -0.024 0.000 0.845 445 S HN 0.630 nan 8.310 nan 0.000 0.465 446 Q N 0.576 120.361 119.800 -0.024 0.000 2.360 446 Q HA 0.236 4.576 4.340 0.000 0.000 0.202 446 Q C 0.656 176.654 176.000 -0.003 0.000 0.915 446 Q CA 0.816 56.608 55.803 -0.018 0.000 0.943 446 Q CB -0.400 28.324 28.738 -0.023 0.000 1.064 446 Q HN 0.616 nan 8.270 nan 0.000 0.511 447 D N 0.016 120.421 120.400 0.009 0.000 2.456 447 D HA 0.321 4.961 4.640 0.000 0.000 0.219 447 D C 0.584 176.930 176.300 0.077 0.000 1.126 447 D CA -0.489 53.533 54.000 0.036 0.000 0.890 447 D CB 0.801 41.608 40.800 0.013 0.000 1.025 447 D HN 0.245 nan 8.370 nan 0.000 0.511 448 L N 3.247 124.498 121.223 0.046 0.000 2.109 448 L HA -0.001 4.339 4.340 0.000 0.000 0.207 448 L C 2.581 179.486 176.870 0.058 0.000 1.086 448 L CA 1.231 56.090 54.840 0.032 0.000 0.760 448 L CB -0.592 41.465 42.059 -0.003 0.000 0.910 448 L HN 0.422 nan 8.230 nan 0.000 0.437 449 A N -0.396 122.465 122.820 0.068 0.000 1.908 449 A HA -0.280 4.040 4.320 0.000 0.000 0.218 449 A C 2.303 179.929 177.584 0.069 0.000 1.181 449 A CA 1.909 53.982 52.037 0.059 0.000 0.627 449 A CB -0.983 18.051 19.000 0.057 0.000 0.818 449 A HN 0.407 nan 8.150 nan 0.000 0.445 450 F N 0.338 120.253 119.950 -0.058 0.000 2.084 450 F HA -0.120 4.407 4.527 0.000 0.000 0.296 450 F C 1.971 177.729 175.800 -0.071 0.000 1.111 450 F CA 1.844 59.787 58.000 -0.095 0.000 1.224 450 F CB -0.201 38.700 39.000 -0.165 0.000 0.991 450 F HN 0.146 nan 8.300 nan 0.000 0.471 451 L N -0.335 121.033 121.223 0.241 0.000 2.046 451 L HA -0.243 4.097 4.340 0.000 0.000 0.208 451 L C 2.786 179.667 176.870 0.018 0.000 1.077 451 L CA 1.497 56.417 54.840 0.133 0.000 0.747 451 L CB -1.152 40.964 42.059 0.096 0.000 0.896 451 L HN 0.304 nan 8.230 nan 0.000 0.432 452 S N 0.061 115.768 115.700 0.012 0.000 2.365 452 S HA -0.313 4.157 4.470 0.000 0.000 0.225 452 S C 2.113 176.690 174.600 -0.039 0.000 1.039 452 S CA 1.818 60.017 58.200 -0.001 0.000 1.033 452 S CB -0.310 62.898 63.200 0.013 0.000 0.887 452 S HN 0.408 nan 8.310 nan 0.000 0.447 453 M N 0.792 120.339 119.600 -0.088 0.000 2.067 453 M HA -0.060 4.420 4.480 0.000 0.000 0.260 453 M C 2.145 178.357 176.300 -0.147 0.000 1.069 453 M CA 1.727 56.943 55.300 -0.139 0.000 1.117 453 M CB -0.664 31.796 32.600 -0.233 0.000 1.334 453 M HN 0.460 nan 8.290 nan 0.000 0.407 454 L N 0.592 121.703 121.223 -0.186 0.000 2.043 454 L HA -0.304 4.036 4.340 0.000 0.000 0.212 454 L C 2.115 178.941 176.870 -0.074 0.000 1.075 454 L CA 1.444 56.203 54.840 -0.135 0.000 0.752 454 L CB -1.188 40.817 42.059 -0.090 0.000 0.891 454 L HN 0.404 nan 8.230 nan 0.000 0.432 455 N N -0.224 118.442 118.700 -0.056 0.000 2.244 455 N HA -0.158 4.582 4.740 0.000 0.000 0.183 455 N C 1.455 176.937 175.510 -0.046 0.000 1.016 455 N CA 1.064 54.081 53.050 -0.054 0.000 0.866 455 N CB -0.288 38.182 38.487 -0.029 0.000 0.980 455 N HN 0.307 nan 8.380 nan 0.000 0.430 456 D N 0.617 120.994 120.400 -0.038 0.000 2.117 456 D HA -0.074 4.566 4.640 0.000 0.000 0.197 456 D C 2.001 178.288 176.300 -0.022 0.000 0.987 456 D CA 0.619 54.603 54.000 -0.026 0.000 0.829 456 D CB -0.180 40.602 40.800 -0.030 0.000 0.961 456 D HN 0.273 nan 8.370 nan 0.000 0.460 457 I N 1.354 121.903 120.570 -0.035 0.000 2.335 457 I HA -0.242 3.928 4.170 0.000 0.000 0.251 457 I C 2.350 178.471 176.117 0.008 0.000 1.129 457 I CA 0.912 62.198 61.300 -0.023 0.000 1.402 457 I CB -0.078 37.895 38.000 -0.046 0.000 1.069 457 I HN -0.087 nan 8.210 nan 0.000 0.424 458 A N 0.616 123.441 122.820 0.009 0.000 2.168 458 A HA 0.185 4.505 4.320 0.000 0.000 0.215 458 A C 1.727 179.394 177.584 0.138 0.000 1.152 458 A CA 0.748 52.825 52.037 0.067 0.000 0.716 458 A CB -0.611 18.377 19.000 -0.020 0.000 0.794 458 A HN 0.321 nan 8.150 nan 0.000 0.465 459 A N 0.622 123.491 122.820 0.081 0.000 2.993 459 A HA 0.475 4.795 4.320 0.000 0.000 0.281 459 A C -0.324 177.297 177.584 0.062 0.000 1.847 459 A CA 0.209 52.297 52.037 0.085 0.000 1.470 459 A CB -0.892 18.136 19.000 0.047 0.000 1.028 459 A HN 0.377 nan 8.150 nan 0.000 0.604 460 V N 4.074 124.030 119.914 0.070 0.000 2.569 460 V HA 0.284 4.404 4.120 0.000 0.000 0.301 460 V C -2.439 173.665 176.094 0.017 0.000 1.044 460 V CA -1.620 60.703 62.300 0.038 0.000 0.874 460 V CB 2.010 33.857 31.823 0.040 0.000 1.002 460 V HN 0.596 nan 8.190 nan 0.000 0.424 461 P HA -0.000 nan 4.420 nan 0.000 0.263 461 P C 0.840 178.121 177.300 -0.033 0.000 1.168 461 P CA 0.505 63.595 63.100 -0.017 0.000 0.759 461 P CB 0.689 32.380 31.700 -0.015 0.000 0.782 462 A N 3.418 126.203 122.820 -0.058 0.000 1.940 462 A HA -0.201 4.119 4.320 0.000 0.000 0.219 462 A C 2.078 179.615 177.584 -0.079 0.000 1.176 462 A CA 2.352 54.336 52.037 -0.088 0.000 0.631 462 A CB -1.680 17.253 19.000 -0.111 0.000 0.814 462 A HN 0.562 nan 8.150 nan 0.000 0.446 463 T N 0.309 114.829 114.554 -0.058 0.000 2.649 463 T HA -0.209 4.141 4.350 0.000 0.000 0.268 463 T C 2.126 176.806 174.700 -0.034 0.000 1.036 463 T CA 2.227 64.299 62.100 -0.045 0.000 1.157 463 T CB -0.476 68.373 68.868 -0.033 0.000 0.861 463 T HN 0.672 nan 8.240 nan 0.000 0.445 464 A N 0.633 123.439 122.820 -0.023 0.000 1.861 464 A HA 0.328 4.648 4.320 0.000 0.000 0.212 464 A C 1.333 178.918 177.584 0.001 0.000 1.199 464 A CA 0.624 52.657 52.037 -0.007 0.000 0.613 464 A CB -0.038 18.962 19.000 0.001 0.000 0.846 464 A HN 0.466 nan 8.150 nan 0.000 0.446 465 M N 0.483 120.081 119.600 -0.003 0.000 2.016 465 M HA 0.265 4.745 4.480 0.000 0.000 0.315 465 M C -2.340 173.940 176.300 -0.034 0.000 0.930 465 M CA -1.626 53.686 55.300 0.020 0.000 0.899 465 M CB 2.173 34.802 32.600 0.048 0.000 1.401 465 M HN 0.064 nan 8.290 nan 0.000 0.386 466 P HA 0.057 nan 4.420 nan 0.000 0.245 466 P C -0.490 176.465 177.300 -0.575 0.000 1.212 466 P CA 0.719 63.617 63.100 -0.337 0.000 0.774 466 P CB -0.047 31.395 31.700 -0.430 0.000 0.999 467 F N 0.351 120.294 119.950 -0.011 0.000 2.444 467 F HA 0.482 5.009 4.527 -0.000 0.000 0.342 467 F C 1.034 176.833 175.800 -0.001 0.000 1.121 467 F CA -0.675 57.322 58.000 -0.006 0.000 0.997 467 F CB 1.656 40.659 39.000 0.005 0.000 1.130 467 F HN -0.407 nan 8.300 nan 0.000 0.454 468 R N 0.958 121.537 120.500 0.132 0.000 2.803 468 R HA 0.883 5.223 4.340 0.000 0.000 0.276 468 R C -0.355 176.051 176.300 0.176 0.000 0.978 468 R CA -1.056 55.099 56.100 0.092 0.000 0.939 468 R CB 2.353 32.526 30.300 -0.211 0.000 1.179 468 R HN 0.861 nan 8.270 nan 0.000 0.472 469 G N 0.494 109.453 108.800 0.266 0.000 2.682 469 G HA2 0.558 4.518 3.960 0.000 0.000 0.290 469 G HA3 0.558 4.518 3.960 0.000 0.000 0.290 469 G C -2.051 173.041 174.900 0.319 0.000 1.425 469 G CA -0.573 44.659 45.100 0.220 0.000 0.807 469 G HN 0.565 nan 8.290 nan 0.000 0.482 470 Y N -2.197 118.159 120.300 0.093 0.000 2.656 470 Y HA 0.849 5.399 4.550 -0.000 0.000 0.334 470 Y C -0.723 175.192 175.900 0.025 0.000 1.179 470 Y CA -1.272 56.857 58.100 0.050 0.000 1.050 470 Y CB 1.462 39.945 38.460 0.039 0.000 1.308 470 Y HN 1.398 nan 8.280 nan 0.000 0.456 471 A N 1.479 124.374 122.820 0.125 0.000 2.488 471 A HA 0.626 4.946 4.320 0.000 0.000 0.295 471 A C -2.118 175.554 177.584 0.148 0.000 1.045 471 A CA -0.744 51.311 52.037 0.030 0.000 0.703 471 A CB 1.460 20.449 19.000 -0.019 0.000 1.271 471 A HN 0.857 nan 8.150 nan 0.000 0.400 472 V N 2.886 122.887 119.914 0.144 0.000 2.339 472 V HA 0.462 4.582 4.120 0.000 0.000 0.261 472 V C 0.756 176.890 176.094 0.066 0.000 1.058 472 V CA 0.163 62.534 62.300 0.118 0.000 0.897 472 V CB 0.517 32.419 31.823 0.132 0.000 1.052 472 V HN 1.114 nan 8.190 nan 0.000 0.480 473 L N 4.049 125.297 121.223 0.042 0.000 2.331 473 L HA 0.916 5.256 4.340 0.000 0.000 0.278 473 L C 0.904 177.783 176.870 0.015 0.000 1.106 473 L CA 0.259 55.111 54.840 0.021 0.000 0.824 473 L CB 0.068 42.133 42.059 0.010 0.000 1.142 473 L HN 1.302 nan 8.230 nan 0.000 0.443 474 G N 1.830 110.641 108.800 0.018 0.000 2.907 474 G HA2 0.589 4.549 3.960 0.000 0.000 0.686 474 G HA3 0.589 4.549 3.960 0.000 0.000 0.686 474 G C 0.747 175.674 174.900 0.046 0.000 1.115 474 G CA 0.105 45.220 45.100 0.025 0.000 0.760 474 G HN 3.372 nan 8.290 nan 0.000 0.620 475 G N 0.661 109.489 108.800 0.047 0.000 2.804 475 G HA2 0.318 4.278 3.960 0.000 0.000 0.230 475 G HA3 0.318 4.278 3.960 0.000 0.000 0.230 475 G C -0.163 174.772 174.900 0.058 0.000 1.386 475 G CA 0.910 46.048 45.100 0.062 0.000 0.875 475 G HN 1.551 nan 8.290 nan 0.000 0.557 480 P HA 0.625 nan 4.420 nan 0.000 0.281 480 P C -1.122 176.024 177.300 -0.256 0.000 1.249 480 P CA -0.365 62.614 63.100 -0.202 0.000 0.810 480 P CB 1.908 33.538 31.700 -0.117 0.000 1.008 481 E N 0.656 120.599 120.200 -0.427 0.000 2.210 481 E HA 0.510 4.860 4.350 0.000 0.000 0.266 481 E C -0.971 175.528 176.600 -0.169 0.000 0.883 481 E CA -0.804 55.399 56.400 -0.328 0.000 0.761 481 E CB 2.434 31.830 29.700 -0.507 0.000 1.156 481 E HN 0.147 nan 8.360 nan 0.000 0.412 482 V N 3.272 123.159 119.914 -0.045 0.000 2.760 482 V HA 0.476 4.596 4.120 0.000 0.000 0.309 482 V C -0.321 175.824 176.094 0.085 0.000 1.077 482 V CA -0.743 61.580 62.300 0.039 0.000 0.910 482 V CB 2.052 33.890 31.823 0.025 0.000 1.008 482 V HN 0.707 nan 8.190 nan 0.000 0.424 483 Q N 2.572 122.457 119.800 0.141 0.000 2.630 483 Q HA 0.536 4.876 4.340 0.000 0.000 0.295 483 Q C -1.334 174.772 176.000 0.176 0.000 0.944 483 Q CA -1.006 54.892 55.803 0.158 0.000 0.766 483 Q CB 2.440 31.232 28.738 0.090 0.000 1.471 483 Q HN 0.648 nan 8.270 nan 0.000 0.416 484 Q N 1.108 120.970 119.800 0.104 0.000 2.286 484 Q HA 0.449 4.789 4.340 0.000 0.000 0.257 484 Q C -1.200 174.707 176.000 -0.156 0.000 0.941 484 Q CA -0.474 55.219 55.803 -0.184 0.000 0.912 484 Q CB 1.331 29.925 28.738 -0.239 0.000 1.192 484 Q HN 0.481 nan 8.270 nan 0.000 0.410 485 V N 6.188 125.970 119.914 -0.221 0.000 2.407 485 V HA 0.410 4.530 4.120 0.000 0.000 0.278 485 V C -2.095 173.902 176.094 -0.162 0.000 1.037 485 V CA -1.826 60.380 62.300 -0.156 0.000 0.900 485 V CB 0.855 32.582 31.823 -0.161 0.000 0.983 485 V HN 0.861 nan 8.190 nan 0.000 0.459 486 P HA 0.388 nan 4.420 nan 0.000 0.279 486 P C -0.297 176.937 177.300 -0.109 0.000 1.239 486 P CA -0.201 62.831 63.100 -0.113 0.000 0.789 486 P CB 0.763 32.405 31.700 -0.097 0.000 0.933 487 A N 2.087 124.845 122.820 -0.104 0.000 2.445 487 A HA 0.598 4.918 4.320 0.000 0.000 0.242 487 A C 0.726 178.258 177.584 -0.086 0.000 1.075 487 A CA 0.838 52.823 52.037 -0.087 0.000 0.777 487 A CB -0.800 18.155 19.000 -0.074 0.000 1.013 487 A HN 0.864 nan 8.150 nan 0.000 0.493 488 G N 0.423 109.182 108.800 -0.068 0.000 2.326 488 G HA2 0.318 4.278 3.960 0.000 0.000 0.413 488 G HA3 0.318 4.278 3.960 0.000 0.000 0.413 488 G C -1.293 173.583 174.900 -0.039 0.000 1.444 488 G CA -0.887 44.176 45.100 -0.062 0.000 1.002 488 G HN 0.679 nan 8.290 nan 0.000 0.649 489 E N 1.086 121.273 120.200 -0.023 0.000 2.035 489 E HA 0.290 4.640 4.350 0.000 0.000 0.271 489 E C 0.336 176.950 176.600 0.023 0.000 0.953 489 E CA -0.383 56.017 56.400 0.000 0.000 0.777 489 E CB 1.208 30.910 29.700 0.004 0.000 1.104 489 E HN 0.437 nan 8.360 nan 0.000 0.408 490 R N 3.290 123.812 120.500 0.037 0.000 2.308 490 R HA 0.301 4.641 4.340 0.000 0.000 0.305 490 R C -2.004 174.363 176.300 0.113 0.000 1.053 490 R CA -1.616 54.534 56.100 0.083 0.000 0.957 490 R CB 0.587 30.936 30.300 0.083 0.000 1.022 490 R HN 0.251 nan 8.270 nan 0.000 0.461 491 P HA 0.061 nan 4.420 nan 0.000 0.275 491 P C -1.014 176.466 177.300 0.300 0.000 1.227 491 P CA -0.501 62.727 63.100 0.214 0.000 0.781 491 P CB 0.829 32.727 31.700 0.330 0.000 0.906 492 L N 4.434 125.769 121.223 0.187 0.000 2.295 492 L HA 0.559 4.899 4.340 0.000 0.000 0.285 492 L C -1.407 175.565 176.870 0.169 0.000 1.035 492 L CA -0.289 54.683 54.840 0.221 0.000 0.806 492 L CB 0.478 42.615 42.059 0.131 0.000 1.214 492 L HN 0.301 nan 8.230 nan 0.000 0.426 493 W N 4.689 126.090 121.300 0.168 0.000 2.702 493 W HA 0.536 5.196 4.660 0.000 0.000 0.331 493 W C -1.108 175.667 176.519 0.427 0.000 1.049 493 W CA -0.298 57.164 57.345 0.194 0.000 1.230 493 W CB 1.598 31.135 29.460 0.129 0.000 1.408 493 W HN 0.178 nan 8.180 nan 0.000 0.492 494 F N 4.900 124.964 119.950 0.191 0.000 2.411 494 F HA 0.476 5.003 4.527 0.000 0.000 0.352 494 F C -0.036 175.886 175.800 0.203 0.000 1.123 494 F CA -1.774 56.312 58.000 0.143 0.000 1.044 494 F CB 0.746 39.766 39.000 0.034 0.000 1.135 494 F HN -0.088 nan 8.300 nan 0.000 0.461 495 I N 3.446 124.221 120.570 0.341 0.000 2.378 495 I HA 0.233 4.403 4.170 0.000 0.000 0.291 495 I C -0.530 175.742 176.117 0.258 0.000 0.992 495 I CA -0.694 60.805 61.300 0.332 0.000 1.154 495 I CB 1.227 39.428 38.000 0.336 0.000 1.315 495 I HN 0.433 nan 8.210 nan 0.000 0.448 496 C N 5.759 125.227 119.300 0.280 0.000 2.251 496 C HA 0.663 5.123 4.460 0.000 0.000 0.323 496 C C 1.182 176.308 174.990 0.228 0.000 1.241 496 C CA -0.374 58.770 59.018 0.210 0.000 1.601 496 C CB -0.061 27.784 27.740 0.176 0.000 2.251 496 C HN 0.985 nan 8.230 nan 0.000 0.488 497 S N 1.678 117.479 115.700 0.168 0.000 2.614 497 S HA 0.672 5.142 4.470 0.000 0.000 0.265 497 S C 1.078 175.774 174.600 0.159 0.000 1.303 497 S CA 0.315 58.601 58.200 0.143 0.000 1.000 497 S CB 0.449 63.702 63.200 0.088 0.000 0.935 497 S HN 0.983 nan 8.310 nan 0.000 0.551 498 G N -0.794 108.126 108.800 0.200 0.000 2.570 498 G HA2 0.453 4.413 3.960 0.000 0.000 0.213 498 G HA3 0.453 4.413 3.960 0.000 0.000 0.213 498 G C 0.771 175.745 174.900 0.125 0.000 1.391 498 G CA 0.863 46.035 45.100 0.120 0.000 0.533 498 G HN 1.507 nan 8.290 nan 0.000 1.072 499 M N 2.078 121.790 119.600 0.186 0.000 2.889 499 M HA 0.461 4.941 4.480 0.000 0.000 0.365 499 M C 1.517 177.881 176.300 0.107 0.000 1.815 499 M CA 0.653 56.026 55.300 0.122 0.000 1.289 499 M CB -1.997 30.698 32.600 0.160 0.000 2.087 499 M HN 1.927 nan 8.290 nan 0.000 0.468 500 G N 3.683 112.554 108.800 0.118 0.000 2.396 500 G HA2 -0.129 3.831 3.960 0.000 0.000 0.288 500 G HA3 -0.129 3.831 3.960 0.000 0.000 0.288 500 G C 0.544 175.522 174.900 0.129 0.000 0.926 500 G CA 0.861 46.032 45.100 0.117 0.000 1.211 500 G HN 2.324 nan 8.290 nan 0.000 0.496 501 T N -4.015 110.636 114.554 0.162 0.000 3.393 501 T HA 0.598 4.948 4.350 0.000 0.000 0.248 501 T C 0.790 175.646 174.700 0.260 0.000 0.992 501 T CA 1.004 63.238 62.100 0.223 0.000 0.929 501 T CB 0.371 69.379 68.868 0.233 0.000 1.065 501 T HN 1.367 nan 8.240 nan 0.000 0.597 502 Q N 1.478 121.395 119.800 0.194 0.000 2.260 502 Q HA 0.701 5.041 4.340 0.000 0.000 0.242 502 Q C -0.398 175.747 176.000 0.242 0.000 0.932 502 Q CA -1.061 54.819 55.803 0.130 0.000 0.891 502 Q CB 0.966 29.761 28.738 0.096 0.000 1.222 502 Q HN 0.843 nan 8.270 nan 0.000 0.453 503 W N -2.634 118.672 121.300 0.011 0.000 3.275 503 W HA 0.662 5.322 4.660 -0.000 0.000 0.306 503 W C -0.385 176.133 176.519 -0.001 0.000 1.259 503 W CA -0.914 56.423 57.345 -0.012 0.000 1.194 503 W CB 0.399 29.832 29.460 -0.045 0.000 1.375 503 W HN 1.048 nan 8.180 nan 0.000 0.564 504 R N 1.264 121.909 120.500 0.241 0.000 2.413 504 R HA 0.508 4.848 4.340 0.000 0.000 0.333 504 R C 0.974 177.340 176.300 0.110 0.000 1.074 504 R CA 0.889 57.049 56.100 0.100 0.000 0.982 504 R CB -0.901 29.462 30.300 0.105 0.000 0.981 504 R HN 2.082 nan 8.270 nan 0.000 0.452 505 G N 1.921 110.646 108.800 -0.126 0.000 2.159 505 G HA2 -0.175 3.785 3.960 0.000 0.000 0.170 505 G HA3 -0.175 3.785 3.960 0.000 0.000 0.170 505 G C 0.414 175.015 174.900 -0.498 0.000 1.007 505 G CA -0.077 44.938 45.100 -0.142 0.000 0.672 505 G HN 1.175 nan 8.290 nan 0.000 0.507 506 M N -0.284 118.670 119.600 -1.077 0.000 2.261 506 M HA 0.418 4.898 4.480 0.000 0.000 0.350 506 M C 1.560 177.594 176.300 -0.442 0.000 1.343 506 M CA 1.422 55.974 55.300 -1.245 0.000 1.003 506 M CB 0.383 32.251 32.600 -1.220 0.000 1.848 506 M HN 1.571 nan 8.290 nan 0.000 0.456 507 G N 0.891 109.548 108.800 -0.238 0.000 2.234 507 G HA2 -0.343 3.617 3.960 0.000 0.000 0.260 507 G HA3 -0.343 3.617 3.960 0.000 0.000 0.260 507 G C 0.890 175.795 174.900 0.008 0.000 0.987 507 G CA 0.938 46.008 45.100 -0.049 0.000 0.625 507 G HN 1.253 nan 8.290 nan 0.000 0.532 508 L N 1.166 122.379 121.223 -0.016 0.000 2.012 508 L HA 0.124 4.464 4.340 0.000 0.000 0.210 508 L C 3.279 180.166 176.870 0.028 0.000 1.073 508 L CA 3.627 58.480 54.840 0.021 0.000 0.748 508 L CB -1.957 40.114 42.059 0.019 0.000 0.891 508 L HN 1.528 nan 8.230 nan 0.000 0.431 509 S N 0.202 115.923 115.700 0.036 0.000 2.412 509 S HA -0.351 4.119 4.470 0.000 0.000 0.246 509 S C 1.940 176.514 174.600 -0.044 0.000 1.073 509 S CA 2.068 60.289 58.200 0.035 0.000 1.186 509 S CB -1.162 62.087 63.200 0.081 0.000 1.084 509 S HN 0.690 nan 8.310 nan 0.000 0.434 510 L N -0.214 120.888 121.223 -0.202 0.000 2.599 510 L HA 0.241 4.582 4.340 0.000 0.000 0.230 510 L C 2.346 179.057 176.870 -0.266 0.000 1.141 510 L CA 0.246 54.810 54.840 -0.461 0.000 0.877 510 L CB -0.404 40.924 42.059 -1.217 0.000 1.009 510 L HN 0.275 nan 8.230 nan 0.000 0.447 511 M N -0.268 119.342 119.600 0.016 0.000 2.460 511 M HA -0.102 4.378 4.480 0.000 0.000 0.263 511 M C 2.108 178.488 176.300 0.134 0.000 1.071 511 M CA 1.513 56.939 55.300 0.211 0.000 1.096 511 M CB -0.287 32.401 32.600 0.148 0.000 1.408 511 M HN 0.048 nan 8.290 nan 0.000 0.463 512 R N -0.698 119.846 120.500 0.075 0.000 2.189 512 R HA 0.047 4.387 4.340 0.000 0.000 0.223 512 R C 0.081 176.437 176.300 0.093 0.000 1.092 512 R CA 0.408 56.559 56.100 0.085 0.000 0.989 512 R CB -0.493 29.860 30.300 0.089 0.000 0.876 512 R HN 0.290 nan 8.270 nan 0.000 0.457 513 L N 2.259 123.521 121.223 0.064 0.000 2.456 513 L HA -0.022 4.318 4.340 0.000 0.000 0.277 513 L C 0.633 177.551 176.870 0.081 0.000 1.124 513 L CA -0.409 54.450 54.840 0.031 0.000 0.880 513 L CB 0.793 42.818 42.059 -0.056 0.000 1.192 513 L HN 0.047 nan 8.230 nan 0.000 0.463 514 D N 2.247 122.679 120.400 0.053 0.000 2.116 514 D HA -0.191 4.449 4.640 0.000 0.000 0.193 514 D C 2.014 178.334 176.300 0.034 0.000 0.998 514 D CA 1.562 55.589 54.000 0.046 0.000 0.836 514 D CB 0.097 40.920 40.800 0.039 0.000 0.951 514 D HN 0.481 nan 8.370 nan 0.000 0.449 515 R N -0.356 120.158 120.500 0.024 0.000 2.091 515 R HA -0.150 4.190 4.340 0.000 0.000 0.238 515 R C 2.368 178.685 176.300 0.029 0.000 1.136 515 R CA 0.833 56.944 56.100 0.017 0.000 0.959 515 R CB -0.693 29.612 30.300 0.009 0.000 0.856 515 R HN 0.248 nan 8.270 nan 0.000 0.437 516 F N 2.175 122.073 119.950 -0.086 0.000 2.060 516 F HA -0.133 4.394 4.527 -0.000 0.000 0.295 516 F C 2.844 178.597 175.800 -0.079 0.000 1.120 516 F CA 1.464 59.405 58.000 -0.099 0.000 1.205 516 F CB -0.299 38.621 39.000 -0.132 0.000 0.986 516 F HN -0.182 nan 8.300 nan 0.000 0.470 517 R N 0.459 120.998 120.500 0.065 0.000 2.112 517 R HA -0.255 4.085 4.340 0.000 0.000 0.242 517 R C 1.732 177.958 176.300 -0.122 0.000 1.137 517 R CA 2.673 58.754 56.100 -0.031 0.000 0.944 517 R CB -0.951 29.375 30.300 0.043 0.000 0.857 517 R HN 0.295 nan 8.270 nan 0.000 0.435 518 D N -0.336 120.013 120.400 -0.085 0.000 2.178 518 D HA -0.117 4.523 4.640 0.000 0.000 0.202 518 D C 1.894 178.113 176.300 -0.135 0.000 0.974 518 D CA 1.410 55.357 54.000 -0.087 0.000 0.841 518 D CB -0.085 40.687 40.800 -0.047 0.000 0.953 518 D HN 0.235 nan 8.370 nan 0.000 0.478 519 S N -0.404 115.180 115.700 -0.193 0.000 2.368 519 S HA -0.094 4.376 4.470 0.000 0.000 0.225 519 S C 1.942 176.368 174.600 -0.291 0.000 1.030 519 S CA 0.676 58.732 58.200 -0.239 0.000 0.999 519 S CB -0.247 62.782 63.200 -0.285 0.000 0.844 519 S HN 0.199 nan 8.310 nan 0.000 0.459 520 I N 1.108 121.449 120.570 -0.383 0.000 2.315 520 I HA -0.149 4.021 4.170 0.000 0.000 0.248 520 I C 2.134 178.125 176.117 -0.209 0.000 1.117 520 I CA 0.995 62.095 61.300 -0.334 0.000 1.404 520 I CB -0.251 37.517 38.000 -0.387 0.000 1.071 520 I HN 0.336 nan 8.210 nan 0.000 0.419 521 L N -0.072 121.049 121.223 -0.171 0.000 2.056 521 L HA -0.183 4.157 4.340 0.000 0.000 0.207 521 L C 2.704 179.501 176.870 -0.121 0.000 1.078 521 L CA 1.203 55.969 54.840 -0.124 0.000 0.749 521 L CB -0.656 41.346 42.059 -0.094 0.000 0.901 521 L HN 0.160 nan 8.230 nan 0.000 0.433 522 R N -0.214 120.209 120.500 -0.128 0.000 2.105 522 R HA -0.138 4.202 4.340 0.000 0.000 0.239 522 R C 2.449 178.669 176.300 -0.133 0.000 1.135 522 R CA 1.704 57.733 56.100 -0.118 0.000 0.967 522 R CB -0.366 29.866 30.300 -0.115 0.000 0.861 522 R HN 0.368 nan 8.270 nan 0.000 0.442 523 S N 0.912 116.517 115.700 -0.159 0.000 2.371 523 S HA -0.099 4.371 4.470 0.000 0.000 0.224 523 S C 1.285 175.801 174.600 -0.139 0.000 1.029 523 S CA 1.113 59.219 58.200 -0.157 0.000 0.978 523 S CB -0.190 62.904 63.200 -0.177 0.000 0.833 523 S HN 0.291 nan 8.310 nan 0.000 0.466 524 D N 1.799 122.118 120.400 -0.134 0.000 2.133 524 D HA -0.110 4.530 4.640 0.000 0.000 0.195 524 D C 2.359 178.574 176.300 -0.141 0.000 0.997 524 D CA 1.667 55.591 54.000 -0.127 0.000 0.840 524 D CB -0.622 40.112 40.800 -0.110 0.000 0.947 524 D HN 0.648 nan 8.370 nan 0.000 0.452 525 E N 1.135 121.257 120.200 -0.130 0.000 2.097 525 E HA -0.139 4.211 4.350 0.000 0.000 0.196 525 E C 2.136 178.638 176.600 -0.164 0.000 1.000 525 E CA 1.796 58.117 56.400 -0.131 0.000 0.804 525 E CB -0.926 28.711 29.700 -0.105 0.000 0.740 525 E HN 0.374 nan 8.360 nan 0.000 0.454 526 A N -0.184 122.539 122.820 -0.161 0.000 2.019 526 A HA 0.145 4.465 4.320 0.000 0.000 0.219 526 A C 2.234 179.632 177.584 -0.310 0.000 1.164 526 A CA 1.624 53.550 52.037 -0.184 0.000 0.644 526 A CB 0.110 19.034 19.000 -0.126 0.000 0.805 526 A HN 0.608 nan 8.150 nan 0.000 0.449 527 V N -0.593 119.139 119.914 -0.303 0.000 3.121 527 V HA 0.151 4.271 4.120 0.000 0.000 0.344 527 V C 2.317 178.186 176.094 -0.375 0.000 1.390 527 V CA 0.798 62.846 62.300 -0.420 0.000 1.177 527 V CB -0.258 31.425 31.823 -0.233 0.000 1.163 527 V HN 0.662 nan 8.190 nan 0.000 0.484 528 K N 1.704 121.913 120.400 -0.318 0.000 2.009 528 K HA -0.039 4.281 4.320 0.000 0.000 0.210 528 K C -0.508 175.925 176.600 -0.278 0.000 1.049 528 K CA 1.606 57.751 56.287 -0.237 0.000 0.929 528 K CB -2.105 30.285 32.500 -0.184 0.000 0.714 528 K HN 0.610 nan 8.250 nan 0.000 0.440 529 P HA 0.115 nan 4.420 nan 0.000 0.271 529 P C -0.156 176.774 177.300 -0.615 0.000 1.244 529 P CA -0.007 62.821 63.100 -0.454 0.000 0.793 529 P CB 0.151 31.513 31.700 -0.564 0.000 0.984 530 F N -2.762 117.071 119.950 -0.195 0.000 2.871 530 F HA -0.169 4.358 4.527 0.000 0.000 0.326 530 F C 1.257 176.976 175.800 -0.136 0.000 0.675 530 F CA 0.792 58.653 58.000 -0.232 0.000 1.188 530 F CB -3.214 35.430 39.000 -0.593 0.000 1.567 530 F HN 0.652 nan 8.300 nan 0.000 0.325 531 G N 0.696 109.497 108.800 0.003 0.000 2.306 531 G HA2 0.289 4.249 3.960 0.000 0.000 0.274 531 G HA3 0.289 4.249 3.960 0.000 0.000 0.274 531 G C -0.325 174.582 174.900 0.012 0.000 0.890 531 G CA 0.780 45.876 45.100 -0.007 0.000 1.298 531 G HN 1.848 nan 8.290 nan 0.000 0.445 532 L N -1.082 120.127 121.223 -0.024 0.000 2.438 532 L HA 1.076 5.416 4.340 0.000 0.000 0.270 532 L C 0.136 176.980 176.870 -0.043 0.000 0.972 532 L CA -0.388 54.455 54.840 0.005 0.000 0.831 532 L CB 1.096 43.193 42.059 0.063 0.000 1.273 532 L HN 1.389 nan 8.230 nan 0.000 0.405 533 K N 2.302 122.678 120.400 -0.041 0.000 2.347 533 K HA 0.609 4.929 4.320 0.000 0.000 0.262 533 K C 0.836 177.395 176.600 -0.068 0.000 1.052 533 K CA 0.228 56.478 56.287 -0.062 0.000 0.946 533 K CB 0.656 33.121 32.500 -0.059 0.000 1.220 533 K HN 1.343 nan 8.250 nan 0.000 0.450 534 V N 1.219 121.090 119.914 -0.071 0.000 2.380 534 V HA -0.321 3.799 4.120 0.000 0.000 0.251 534 V C 2.839 178.880 176.094 -0.087 0.000 1.063 534 V CA 2.885 65.140 62.300 -0.075 0.000 1.055 534 V CB -0.597 31.177 31.823 -0.082 0.000 0.657 534 V HN 0.966 nan 8.190 nan 0.000 0.455 535 S N 0.570 116.218 115.700 -0.086 0.000 2.348 535 S HA -0.304 4.166 4.470 0.000 0.000 0.221 535 S C 2.236 176.795 174.600 -0.068 0.000 1.033 535 S CA 1.881 60.036 58.200 -0.074 0.000 1.010 535 S CB -0.944 62.216 63.200 -0.067 0.000 0.891 535 S HN 0.684 nan 8.310 nan 0.000 0.442 536 Q N 1.571 121.330 119.800 -0.068 0.000 2.096 536 Q HA 0.064 4.404 4.340 0.000 0.000 0.204 536 Q C 2.296 178.240 176.000 -0.094 0.000 0.982 536 Q CA 1.803 57.565 55.803 -0.068 0.000 0.850 536 Q CB -1.318 27.383 28.738 -0.061 0.000 0.901 536 Q HN 0.717 nan 8.270 nan 0.000 0.422 537 L N -0.459 120.693 121.223 -0.119 0.000 1.989 537 L HA -0.189 4.151 4.340 0.000 0.000 0.211 537 L C 2.772 179.559 176.870 -0.139 0.000 1.071 537 L CA 1.590 56.328 54.840 -0.171 0.000 0.749 537 L CB -0.326 41.631 42.059 -0.171 0.000 0.890 537 L HN 0.437 nan 8.230 nan 0.000 0.431 538 L N -0.664 120.492 121.223 -0.111 0.000 2.056 538 L HA -0.202 4.138 4.340 0.000 0.000 0.207 538 L C 2.859 179.680 176.870 -0.081 0.000 1.078 538 L CA 1.119 55.895 54.840 -0.107 0.000 0.749 538 L CB -0.826 41.180 42.059 -0.088 0.000 0.901 538 L HN 0.311 nan 8.230 nan 0.000 0.433 539 L N -0.470 120.716 121.223 -0.062 0.000 2.362 539 L HA -0.014 4.326 4.340 0.000 0.000 0.219 539 L C 1.861 178.705 176.870 -0.042 0.000 1.134 539 L CA 1.374 56.190 54.840 -0.041 0.000 0.807 539 L CB -1.502 40.538 42.059 -0.032 0.000 0.927 539 L HN 0.449 nan 8.230 nan 0.000 0.447 540 S N -0.155 115.508 115.700 -0.062 0.000 2.572 540 S HA 0.245 4.715 4.470 0.000 0.000 0.267 540 S C 0.927 175.504 174.600 -0.039 0.000 1.361 540 S CA 0.595 58.761 58.200 -0.058 0.000 1.009 540 S CB 0.467 63.613 63.200 -0.089 0.000 0.888 540 S HN 1.364 nan 8.310 nan 0.000 0.553 541 T N -1.914 112.625 114.554 -0.025 0.000 3.399 541 T HA 0.258 4.608 4.350 0.000 0.000 0.305 541 T C -0.718 173.981 174.700 -0.003 0.000 0.983 541 T CA -0.486 61.609 62.100 -0.008 0.000 0.967 541 T CB -0.179 68.689 68.868 0.000 0.000 1.186 541 T HN 0.567 nan 8.240 nan 0.000 0.504 542 D N 1.332 121.726 120.400 -0.010 0.000 2.232 542 D HA 0.505 5.145 4.640 0.000 0.000 0.242 542 D C 1.310 177.615 176.300 0.008 0.000 1.093 542 D CA 0.106 54.106 54.000 -0.000 0.000 0.845 542 D CB 1.688 42.487 40.800 -0.002 0.000 1.124 542 D HN 0.342 nan 8.370 nan 0.000 0.467 543 E N 1.678 121.888 120.200 0.017 0.000 2.333 543 E HA -0.139 4.211 4.350 0.000 0.000 0.198 543 E C 1.579 178.196 176.600 0.029 0.000 1.007 543 E CA 1.448 57.863 56.400 0.026 0.000 0.845 543 E CB -0.535 29.180 29.700 0.025 0.000 0.766 543 E HN 0.459 nan 8.360 nan 0.000 0.507 544 S N -1.538 114.179 115.700 0.028 0.000 2.556 544 S HA 0.000 4.470 4.470 0.000 0.000 0.216 544 S C 2.051 176.685 174.600 0.057 0.000 0.970 544 S CA 1.095 59.317 58.200 0.037 0.000 0.912 544 S CB 0.009 63.229 63.200 0.033 0.000 0.790 544 S HN 0.437 nan 8.310 nan 0.000 0.504 545 T N 0.629 115.207 114.554 0.039 0.000 2.699 545 T HA -0.156 4.194 4.350 0.000 0.000 0.268 545 T C 1.288 176.052 174.700 0.106 0.000 1.036 545 T CA 2.131 64.249 62.100 0.030 0.000 1.147 545 T CB -0.786 68.044 68.868 -0.063 0.000 0.862 545 T HN 0.742 nan 8.240 nan 0.000 0.446 546 F N 0.352 120.344 119.950 0.071 0.000 2.692 546 F HA 0.354 4.881 4.527 0.000 0.000 0.303 546 F C 1.749 177.602 175.800 0.089 0.000 1.114 546 F CA 0.347 58.403 58.000 0.093 0.000 1.361 546 F CB -0.778 38.251 39.000 0.048 0.000 1.063 546 F HN 0.266 nan 8.300 nan 0.000 0.550 547 D N -0.225 120.223 120.400 0.079 0.000 2.277 547 D HA 0.061 4.701 4.640 0.000 0.000 0.208 547 D C 0.583 176.892 176.300 0.015 0.000 0.962 547 D CA 0.967 54.992 54.000 0.042 0.000 0.865 547 D CB -0.251 40.567 40.800 0.031 0.000 0.939 547 D HN 0.654 nan 8.370 nan 0.000 0.510 548 D N -0.792 119.626 120.400 0.029 0.000 2.390 548 D HA 0.158 4.798 4.640 0.000 0.000 0.249 548 D C 1.491 177.722 176.300 -0.114 0.000 1.144 548 D CA 0.021 53.959 54.000 -0.104 0.000 0.880 548 D CB 0.892 41.486 40.800 -0.345 0.000 1.182 548 D HN 0.047 nan 8.370 nan 0.000 0.451 549 I N 3.220 123.671 120.570 -0.198 0.000 2.252 549 I HA -0.173 3.997 4.170 0.000 0.000 0.245 549 I C 2.168 178.066 176.117 -0.365 0.000 1.102 549 I CA 1.634 62.743 61.300 -0.320 0.000 1.385 549 I CB -1.188 36.559 38.000 -0.422 0.000 1.064 549 I HN 0.577 nan 8.210 nan 0.000 0.414 550 V N 0.188 119.923 119.914 -0.298 0.000 2.358 550 V HA -0.280 3.840 4.120 0.000 0.000 0.246 550 V C 2.427 178.549 176.094 0.047 0.000 1.047 550 V CA 2.345 64.541 62.300 -0.174 0.000 1.035 550 V CB -1.624 30.069 31.823 -0.217 0.000 0.658 550 V HN 0.800 nan 8.190 nan 0.000 0.452 551 H N 0.169 119.239 119.070 0.001 0.000 2.251 551 H HA -0.193 4.363 4.556 0.000 0.000 0.294 551 H C 2.684 178.047 175.328 0.059 0.000 1.078 551 H CA 1.708 57.773 56.048 0.028 0.000 1.246 551 H CB -0.130 29.636 29.762 0.005 0.000 1.358 551 H HN 0.339 nan 8.280 nan 0.000 0.488 552 S N 0.315 116.142 115.700 0.212 0.000 2.365 552 S HA -0.180 4.290 4.470 0.000 0.000 0.221 552 S C 1.871 176.657 174.600 0.311 0.000 1.037 552 S CA 1.282 59.607 58.200 0.209 0.000 1.060 552 S CB -0.406 62.918 63.200 0.205 0.000 0.974 552 S HN 0.200 nan 8.310 nan 0.000 0.427 553 F N 1.457 121.454 119.950 0.078 0.000 2.045 553 F HA -0.172 4.355 4.527 0.000 0.000 0.297 553 F C 2.519 178.357 175.800 0.063 0.000 1.114 553 F CA 0.578 58.623 58.000 0.075 0.000 1.207 553 F CB -1.396 37.639 39.000 0.058 0.000 0.964 553 F HN 0.008 nan 8.300 nan 0.000 0.486 554 V N -0.768 119.312 119.914 0.277 0.000 2.295 554 V HA -0.294 3.826 4.120 0.000 0.000 0.246 554 V C 2.367 178.512 176.094 0.085 0.000 1.049 554 V CA 2.114 64.511 62.300 0.161 0.000 1.024 554 V CB -0.840 31.084 31.823 0.168 0.000 0.648 554 V HN 0.317 nan 8.190 nan 0.000 0.447 555 S N -0.172 115.579 115.700 0.085 0.000 2.359 555 S HA -0.219 4.251 4.470 0.000 0.000 0.224 555 S C 1.881 176.487 174.600 0.010 0.000 1.035 555 S CA 1.873 60.084 58.200 0.019 0.000 1.018 555 S CB -0.480 62.721 63.200 0.002 0.000 0.876 555 S HN 0.486 nan 8.310 nan 0.000 0.448 556 L N 1.239 122.492 121.223 0.049 0.000 1.971 556 L HA -0.216 4.124 4.340 0.000 0.000 0.215 556 L C 2.479 179.361 176.870 0.021 0.000 1.072 556 L CA 1.798 56.664 54.840 0.044 0.000 0.758 556 L CB -0.881 41.222 42.059 0.073 0.000 0.889 556 L HN 0.297 nan 8.230 nan 0.000 0.433 557 T N -0.300 114.262 114.554 0.013 0.000 2.788 557 T HA -0.142 4.208 4.350 0.000 0.000 0.268 557 T C 1.867 176.537 174.700 -0.050 0.000 1.044 557 T CA 1.057 63.150 62.100 -0.012 0.000 1.139 557 T CB -0.456 68.406 68.868 -0.010 0.000 0.867 557 T HN 0.546 nan 8.240 nan 0.000 0.454 558 A N 1.572 124.356 122.820 -0.060 0.000 1.892 558 A HA -0.089 4.231 4.320 0.000 0.000 0.218 558 A C 2.320 179.822 177.584 -0.136 0.000 1.188 558 A CA 1.385 53.349 52.037 -0.122 0.000 0.631 558 A CB -0.847 18.083 19.000 -0.116 0.000 0.822 558 A HN 0.501 nan 8.150 nan 0.000 0.447 559 I N -0.767 119.767 120.570 -0.059 0.000 2.252 559 I HA -0.267 3.903 4.170 0.000 0.000 0.245 559 I C 2.982 179.132 176.117 0.056 0.000 1.102 559 I CA 1.573 62.891 61.300 0.029 0.000 1.385 559 I CB -0.766 37.282 38.000 0.079 0.000 1.064 559 I HN 0.382 nan 8.210 nan 0.000 0.414 560 Q N 0.472 120.290 119.800 0.029 0.000 2.096 560 Q HA -0.205 4.135 4.340 0.000 0.000 0.204 560 Q C 2.146 178.173 176.000 0.045 0.000 0.982 560 Q CA 1.567 57.398 55.803 0.046 0.000 0.850 560 Q CB -0.645 28.122 28.738 0.049 0.000 0.901 560 Q HN 0.614 nan 8.270 nan 0.000 0.422 561 I N 0.232 120.780 120.570 -0.036 0.000 2.226 561 I HA -0.177 3.993 4.170 0.000 0.000 0.245 561 I C 2.580 178.676 176.117 -0.034 0.000 1.100 561 I CA 1.343 62.582 61.300 -0.100 0.000 1.374 561 I CB -0.770 36.970 38.000 -0.434 0.000 1.057 561 I HN 0.454 nan 8.210 nan 0.000 0.413 562 G N 1.105 109.834 108.800 -0.119 0.000 2.491 562 G HA2 -0.243 3.717 3.960 0.000 0.000 0.218 562 G HA3 -0.243 3.717 3.960 0.000 0.000 0.218 562 G C 1.675 176.666 174.900 0.151 0.000 1.180 562 G CA 0.740 45.764 45.100 -0.126 0.000 0.774 562 G HN 0.276 nan 8.290 nan 0.000 0.562 563 L N 0.059 121.381 121.223 0.166 0.000 2.012 563 L HA -0.102 4.238 4.340 0.000 0.000 0.210 563 L C 2.922 179.826 176.870 0.057 0.000 1.073 563 L CA 0.917 55.775 54.840 0.030 0.000 0.748 563 L CB -0.437 41.612 42.059 -0.016 0.000 0.891 563 L HN 0.218 nan 8.230 nan 0.000 0.431 564 I N -0.231 120.406 120.570 0.111 0.000 2.208 564 I HA -0.310 3.860 4.170 0.000 0.000 0.245 564 I C 2.148 178.379 176.117 0.189 0.000 1.097 564 I CA 1.253 62.662 61.300 0.182 0.000 1.363 564 I CB -0.406 37.773 38.000 0.297 0.000 1.051 564 I HN 0.286 nan 8.210 nan 0.000 0.413 565 D N 0.572 121.082 120.400 0.184 0.000 2.117 565 D HA -0.138 4.502 4.640 0.000 0.000 0.197 565 D C 2.160 178.524 176.300 0.106 0.000 0.987 565 D CA 1.139 55.224 54.000 0.142 0.000 0.829 565 D CB -0.267 40.593 40.800 0.101 0.000 0.961 565 D HN 0.117 nan 8.370 nan 0.000 0.460 566 L N 0.818 122.103 121.223 0.102 0.000 2.013 566 L HA -0.162 4.178 4.340 0.000 0.000 0.212 566 L C 2.558 179.516 176.870 0.147 0.000 1.073 566 L CA 1.265 56.164 54.840 0.100 0.000 0.753 566 L CB -1.015 41.066 42.059 0.038 0.000 0.890 566 L HN 0.099 nan 8.230 nan 0.000 0.432 567 L N -1.045 120.282 121.223 0.175 0.000 2.017 567 L HA -0.209 4.131 4.340 0.000 0.000 0.208 567 L C 2.546 179.512 176.870 0.161 0.000 1.073 567 L CA 1.618 56.572 54.840 0.189 0.000 0.745 567 L CB -0.939 41.238 42.059 0.196 0.000 0.894 567 L HN 0.421 nan 8.230 nan 0.000 0.432 568 S N -0.277 115.509 115.700 0.144 0.000 2.423 568 S HA -0.203 4.267 4.470 0.000 0.000 0.231 568 S C 2.171 176.807 174.600 0.059 0.000 1.014 568 S CA 0.953 59.206 58.200 0.088 0.000 0.965 568 S CB -1.242 61.987 63.200 0.049 0.000 0.785 568 S HN 0.663 nan 8.310 nan 0.000 0.495 569 C N 1.397 120.734 119.300 0.063 0.000 2.432 569 C HA 0.228 4.688 4.460 0.000 0.000 0.282 569 C C 2.264 177.277 174.990 0.038 0.000 1.388 569 C CA 0.020 59.063 59.018 0.042 0.000 1.777 569 C CB -1.393 26.367 27.740 0.034 0.000 1.882 569 C HN 0.569 nan 8.230 nan 0.000 0.520 570 M N 0.965 120.596 119.600 0.052 0.000 2.563 570 M HA 0.200 4.680 4.480 0.000 0.000 0.231 570 M C 1.542 177.867 176.300 0.040 0.000 1.136 570 M CA 0.969 56.295 55.300 0.044 0.000 1.026 570 M CB -0.387 32.243 32.600 0.050 0.000 1.597 570 M HN 0.677 nan 8.290 nan 0.000 0.495 571 G N 2.129 110.950 108.800 0.037 0.000 2.198 571 G HA2 -0.241 3.719 3.960 0.000 0.000 0.257 571 G HA3 -0.241 3.719 3.960 0.000 0.000 0.257 571 G C -0.269 174.646 174.900 0.024 0.000 1.042 571 G CA -0.212 44.901 45.100 0.021 0.000 0.791 571 G HN 0.446 nan 8.290 nan 0.000 0.502 572 L N 0.407 121.662 121.223 0.055 0.000 2.255 572 L HA 0.686 5.026 4.340 0.000 0.000 0.289 572 L C 1.048 177.917 176.870 -0.000 0.000 1.046 572 L CA -0.219 54.663 54.840 0.071 0.000 0.816 572 L CB 0.893 43.058 42.059 0.177 0.000 1.197 572 L HN 0.391 nan 8.230 nan 0.000 0.427 573 R N 5.231 125.677 120.500 -0.089 0.000 2.229 573 R HA 0.606 4.946 4.340 0.000 0.000 0.332 573 R C -2.703 173.395 176.300 -0.336 0.000 0.989 573 R CA -1.671 54.303 56.100 -0.209 0.000 0.842 573 R CB -0.305 29.901 30.300 -0.158 0.000 1.119 573 R HN 0.372 nan 8.270 nan 0.000 0.456 574 P HA 0.193 nan 4.420 nan 0.000 0.275 574 P C -0.705 176.277 177.300 -0.530 0.000 1.227 574 P CA -0.301 62.344 63.100 -0.759 0.000 0.781 574 P CB 1.235 32.115 31.700 -1.366 0.000 0.906 575 D N 0.717 120.821 120.400 -0.493 0.000 2.289 575 D HA 0.084 4.724 4.640 0.000 0.000 0.207 575 D C 0.973 176.794 176.300 -0.799 0.000 0.966 575 D CA 0.917 54.632 54.000 -0.475 0.000 0.868 575 D CB 0.497 41.123 40.800 -0.289 0.000 0.943 575 D HN 0.555 nan 8.370 nan 0.000 0.514 576 G N 0.406 108.449 108.800 -1.261 0.000 2.733 576 G HA2 0.586 4.546 3.960 0.000 0.000 0.297 576 G HA3 0.586 4.546 3.960 0.000 0.000 0.297 576 G C -1.363 173.043 174.900 -0.824 0.000 1.422 576 G CA -0.547 43.561 45.100 -1.654 0.000 0.942 576 G HN -0.024 nan 8.290 nan 0.000 0.510 577 I N 0.943 121.302 120.570 -0.352 0.000 2.533 577 I HA 0.564 4.734 4.170 0.000 0.000 0.290 577 I C -0.774 175.502 176.117 0.265 0.000 1.056 577 I CA -1.085 60.200 61.300 -0.024 0.000 1.057 577 I CB 2.497 40.371 38.000 -0.210 0.000 1.240 577 I HN 0.207 nan 8.210 nan 0.000 0.423 578 V N 4.154 124.282 119.914 0.357 0.000 2.808 578 V HA 0.796 4.916 4.120 0.000 0.000 0.308 578 V C 0.036 176.405 176.094 0.459 0.000 1.099 578 V CA -0.458 62.104 62.300 0.436 0.000 0.920 578 V CB 2.037 34.084 31.823 0.374 0.000 1.014 578 V HN 0.901 nan 8.190 nan 0.000 0.425 579 G N 0.995 110.117 108.800 0.537 0.000 2.630 579 G HA2 0.656 4.616 3.960 0.000 0.000 0.296 579 G HA3 0.656 4.616 3.960 0.000 0.000 0.296 579 G C -1.896 173.373 174.900 0.616 0.000 1.285 579 G CA -0.626 44.783 45.100 0.514 0.000 0.958 579 G HN 0.827 nan 8.290 nan 0.000 0.479 580 H N -0.256 118.992 119.070 0.297 0.000 2.727 580 H HA 0.489 5.045 4.556 0.000 0.000 0.330 580 H C 1.004 176.415 175.328 0.140 0.000 0.986 580 H CA 0.387 56.505 56.048 0.117 0.000 1.251 580 H CB 1.117 30.721 29.762 -0.264 0.000 1.493 580 H HN 1.087 nan 8.280 nan 0.000 0.515 581 S N 3.279 118.893 115.700 -0.144 0.000 4.137 581 S HA -0.414 4.056 4.470 0.000 0.000 0.541 581 S C 1.512 176.154 174.600 0.069 0.000 1.855 581 S CA 1.369 59.615 58.200 0.077 0.000 4.197 581 S CB -1.272 61.932 63.200 0.007 0.000 0.627 581 S HN 0.642 nan 8.310 nan 0.000 0.490 582 L N 3.560 124.782 121.223 -0.002 0.000 2.081 582 L HA 0.110 4.450 4.340 0.000 0.000 0.212 582 L C 2.796 179.671 176.870 0.009 0.000 1.080 582 L CA 2.877 57.665 54.840 -0.086 0.000 0.754 582 L CB -1.850 40.037 42.059 -0.287 0.000 0.893 582 L HN 0.921 nan 8.230 nan 0.000 0.433 583 G N -0.953 107.889 108.800 0.070 0.000 2.545 583 G HA2 -0.353 3.607 3.960 0.000 0.000 0.222 583 G HA3 -0.353 3.607 3.960 0.000 0.000 0.222 583 G C 1.455 176.451 174.900 0.160 0.000 1.126 583 G CA 0.962 46.141 45.100 0.130 0.000 0.754 583 G HN 0.585 nan 8.290 nan 0.000 0.583 584 E N -0.423 119.907 120.200 0.217 0.000 2.331 584 E HA -0.064 4.286 4.350 0.000 0.000 0.199 584 E C 2.553 179.317 176.600 0.273 0.000 1.008 584 E CA 0.414 57.017 56.400 0.338 0.000 0.843 584 E CB -0.029 29.892 29.700 0.369 0.000 0.761 584 E HN 0.374 nan 8.360 nan 0.000 0.507 585 V N 0.886 120.889 119.914 0.149 0.000 2.255 585 V HA -0.257 3.863 4.120 0.000 0.000 0.243 585 V C 2.290 178.419 176.094 0.058 0.000 1.038 585 V CA 1.845 64.210 62.300 0.109 0.000 1.008 585 V CB -0.565 31.298 31.823 0.066 0.000 0.645 585 V HN 0.340 nan 8.190 nan 0.000 0.449 586 A N -0.877 121.972 122.820 0.048 0.000 1.927 586 A HA -0.323 3.997 4.320 0.000 0.000 0.220 586 A C 2.341 179.907 177.584 -0.030 0.000 1.185 586 A CA 2.507 54.580 52.037 0.059 0.000 0.639 586 A CB -1.299 17.744 19.000 0.072 0.000 0.820 586 A HN 0.644 nan 8.150 nan 0.000 0.451 587 C N -1.107 118.095 119.300 -0.163 0.000 2.413 587 C HA -0.037 4.423 4.460 0.000 0.000 0.276 587 C C 3.000 177.333 174.990 -1.094 0.000 1.248 587 C CA 0.553 59.215 59.018 -0.594 0.000 1.742 587 C CB -1.811 25.557 27.740 -0.620 0.000 2.017 587 C HN 0.727 nan 8.230 nan 0.000 0.481 588 G N -0.869 107.401 108.800 -0.884 0.000 2.476 588 G HA2 -0.327 3.633 3.960 0.000 0.000 0.218 588 G HA3 -0.327 3.633 3.960 0.000 0.000 0.218 588 G C 1.392 176.140 174.900 -0.254 0.000 1.164 588 G CA 1.296 46.056 45.100 -0.567 0.000 0.768 588 G HN 0.569 nan 8.290 nan 0.000 0.560 589 Y N 2.148 122.321 120.300 -0.212 0.000 2.128 589 Y HA -0.061 4.489 4.550 0.000 0.000 0.284 589 Y C 2.920 178.733 175.900 -0.146 0.000 1.154 589 Y CA 1.449 59.474 58.100 -0.126 0.000 1.149 589 Y CB -0.681 37.734 38.460 -0.076 0.000 0.976 589 Y HN 0.254 nan 8.280 nan 0.000 0.505 590 A N -0.408 122.196 122.820 -0.360 0.000 1.933 590 A HA -0.217 4.103 4.320 0.000 0.000 0.218 590 A C 1.909 179.250 177.584 -0.405 0.000 1.175 590 A CA 1.992 53.802 52.037 -0.378 0.000 0.628 590 A CB -0.951 17.951 19.000 -0.164 0.000 0.814 590 A HN 0.543 nan 8.150 nan 0.000 0.444 591 D N -1.338 118.800 120.400 -0.436 0.000 2.363 591 D HA 0.189 4.829 4.640 0.000 0.000 0.220 591 D C 1.212 177.393 176.300 -0.198 0.000 0.994 591 D CA 1.165 54.984 54.000 -0.301 0.000 0.890 591 D CB -0.249 40.409 40.800 -0.237 0.000 0.906 591 D HN 0.580 nan 8.370 nan 0.000 0.530 592 G N -0.604 108.051 108.800 -0.241 0.000 2.246 592 G HA2 -0.321 3.639 3.960 0.000 0.000 0.273 592 G HA3 -0.321 3.639 3.960 0.000 0.000 0.273 592 G C 1.127 175.998 174.900 -0.047 0.000 1.055 592 G CA 0.415 45.420 45.100 -0.159 0.000 0.851 592 G HN 0.414 nan 8.290 nan 0.000 0.500 593 C N -1.018 118.279 119.300 -0.005 0.000 2.520 593 C HA 0.489 4.949 4.460 0.000 0.000 0.291 593 C C 1.525 176.571 174.990 0.093 0.000 1.364 593 C CA 0.409 59.479 59.018 0.087 0.000 1.781 593 C CB -0.600 27.277 27.740 0.228 0.000 2.171 593 C HN 0.538 nan 8.230 nan 0.000 0.516 594 L N 1.734 123.020 121.223 0.104 0.000 2.343 594 L HA 0.376 4.716 4.340 0.000 0.000 0.275 594 L C 0.669 177.647 176.870 0.181 0.000 1.056 594 L CA 0.077 54.997 54.840 0.133 0.000 0.804 594 L CB 1.225 43.371 42.059 0.145 0.000 1.203 594 L HN 0.310 nan 8.230 nan 0.000 0.440 595 S N 0.802 116.590 115.700 0.146 0.000 2.655 595 S HA 0.120 4.590 4.470 0.000 0.000 0.265 595 S C 0.709 175.371 174.600 0.104 0.000 1.240 595 S CA -0.320 57.976 58.200 0.159 0.000 0.986 595 S CB 1.192 64.442 63.200 0.083 0.000 0.985 595 S HN 0.737 nan 8.310 nan 0.000 0.562 596 Q N 0.468 120.270 119.800 0.003 0.000 2.020 596 Q HA -0.112 4.228 4.340 0.000 0.000 0.202 596 Q C 2.465 178.394 176.000 -0.118 0.000 0.982 596 Q CA 2.208 57.876 55.803 -0.224 0.000 0.838 596 Q CB -1.046 27.545 28.738 -0.245 0.000 0.899 596 Q HN 0.952 nan 8.270 nan 0.000 0.423 597 E N 1.191 121.359 120.200 -0.053 0.000 2.023 597 E HA -0.292 4.058 4.350 0.000 0.000 0.196 597 E C 1.628 178.237 176.600 0.014 0.000 1.003 597 E CA 1.662 58.044 56.400 -0.029 0.000 0.809 597 E CB -0.979 28.712 29.700 -0.014 0.000 0.755 597 E HN 0.709 nan 8.360 nan 0.000 0.449 598 E N -0.198 120.027 120.200 0.042 0.000 2.033 598 E HA -0.151 4.199 4.350 0.000 0.000 0.199 598 E C 2.522 179.174 176.600 0.087 0.000 1.011 598 E CA 1.178 57.627 56.400 0.082 0.000 0.815 598 E CB -0.310 29.442 29.700 0.088 0.000 0.755 598 E HN 0.549 nan 8.360 nan 0.000 0.451 599 A N 0.802 123.653 122.820 0.053 0.000 1.908 599 A HA -0.160 4.160 4.320 0.000 0.000 0.218 599 A C 2.498 180.102 177.584 0.033 0.000 1.181 599 A CA 1.364 53.427 52.037 0.043 0.000 0.627 599 A CB -0.640 18.359 19.000 -0.002 0.000 0.818 599 A HN 0.138 nan 8.150 nan 0.000 0.445 600 V N -0.308 119.603 119.914 -0.004 0.000 2.427 600 V HA -0.232 3.888 4.120 0.000 0.000 0.248 600 V C 3.048 179.195 176.094 0.089 0.000 1.051 600 V CA 2.001 64.304 62.300 0.005 0.000 1.048 600 V CB -1.006 30.783 31.823 -0.056 0.000 0.666 600 V HN 0.651 nan 8.190 nan 0.000 0.456 601 L N -0.446 120.854 121.223 0.127 0.000 2.156 601 L HA 0.174 4.514 4.340 0.000 0.000 0.208 601 L C 2.695 179.762 176.870 0.328 0.000 1.095 601 L CA 2.352 57.336 54.840 0.241 0.000 0.770 601 L CB -1.862 40.377 42.059 0.300 0.000 0.914 601 L HN 0.405 nan 8.230 nan 0.000 0.439 602 A N -0.176 122.799 122.820 0.258 0.000 1.917 602 A HA -0.026 4.294 4.320 0.000 0.000 0.219 602 A C 2.829 180.539 177.584 0.211 0.000 1.182 602 A CA 2.660 54.839 52.037 0.237 0.000 0.633 602 A CB -1.026 18.070 19.000 0.160 0.000 0.819 602 A HN 1.346 nan 8.150 nan 0.000 0.448 603 A N -1.536 121.384 122.820 0.167 0.000 1.902 603 A HA -0.098 4.222 4.320 0.000 0.000 0.217 603 A C 2.148 179.884 177.584 0.254 0.000 1.181 603 A CA 1.758 53.898 52.037 0.173 0.000 0.623 603 A CB -0.860 18.216 19.000 0.127 0.000 0.818 603 A HN 0.777 nan 8.150 nan 0.000 0.443 604 Y N -1.052 119.287 120.300 0.066 0.000 2.070 604 Y HA -0.271 4.279 4.550 0.000 0.000 0.280 604 Y C 2.216 178.045 175.900 -0.118 0.000 1.148 604 Y CA 1.963 60.010 58.100 -0.088 0.000 1.125 604 Y CB -0.732 37.576 38.460 -0.253 0.000 0.975 604 Y HN 0.443 nan 8.280 nan 0.000 0.492 605 W N -0.157 121.139 121.300 -0.006 0.000 2.355 605 W HA -0.163 4.497 4.660 -0.000 0.000 0.309 605 W C 2.884 179.319 176.519 -0.140 0.000 1.206 605 W CA 2.117 59.358 57.345 -0.174 0.000 1.284 605 W CB -0.840 28.631 29.460 0.020 0.000 1.145 605 W HN 0.016 nan 8.180 nan 0.000 0.502 606 R N 0.869 121.512 120.500 0.237 0.000 2.133 606 R HA -0.188 4.152 4.340 0.000 0.000 0.245 606 R C 2.038 178.425 176.300 0.146 0.000 1.137 606 R CA 2.283 58.517 56.100 0.223 0.000 0.947 606 R CB -2.202 28.281 30.300 0.305 0.000 0.865 606 R HN 0.421 nan 8.270 nan 0.000 0.437 607 G N -0.520 108.335 108.800 0.091 0.000 2.404 607 G HA2 -0.254 3.706 3.960 0.000 0.000 0.215 607 G HA3 -0.254 3.706 3.960 0.000 0.000 0.215 607 G C 1.733 176.424 174.900 -0.348 0.000 1.174 607 G CA 1.061 45.982 45.100 -0.298 0.000 0.780 607 G HN 0.582 nan 8.290 nan 0.000 0.537 608 Q N 0.018 119.548 119.800 -0.450 0.000 2.046 608 Q HA -0.059 4.281 4.340 0.000 0.000 0.200 608 Q C 2.650 178.544 176.000 -0.177 0.000 0.975 608 Q CA 1.524 57.055 55.803 -0.455 0.000 0.836 608 Q CB -0.968 27.268 28.738 -0.838 0.000 0.896 608 Q HN 0.440 nan 8.270 nan 0.000 0.428 609 C N -0.093 119.174 119.300 -0.055 0.000 2.401 609 C HA -0.163 4.297 4.460 0.000 0.000 0.276 609 C C 2.524 177.475 174.990 -0.064 0.000 1.233 609 C CA 0.746 59.751 59.018 -0.021 0.000 1.753 609 C CB -1.244 26.502 27.740 0.010 0.000 2.029 609 C HN 0.531 nan 8.230 nan 0.000 0.478 610 I N 0.548 121.058 120.570 -0.100 0.000 2.113 610 I HA -0.248 3.922 4.170 0.000 0.000 0.238 610 I C 2.679 178.732 176.117 -0.107 0.000 1.070 610 I CA 1.715 62.948 61.300 -0.112 0.000 1.332 610 I CB -0.569 37.328 38.000 -0.171 0.000 1.044 610 I HN 0.327 nan 8.210 nan 0.000 0.402 611 K N 0.720 121.030 120.400 -0.150 0.000 2.052 611 K HA -0.319 4.001 4.320 0.000 0.000 0.215 611 K C 2.309 178.855 176.600 -0.089 0.000 1.053 611 K CA 2.651 58.858 56.287 -0.133 0.000 0.934 611 K CB -0.283 32.111 32.500 -0.178 0.000 0.717 611 K HN 0.428 nan 8.250 nan 0.000 0.450 612 E N 0.203 120.354 120.200 -0.081 0.000 2.110 612 E HA -0.161 4.189 4.350 0.000 0.000 0.193 612 E C 1.842 178.419 176.600 -0.039 0.000 0.988 612 E CA 1.490 57.859 56.400 -0.051 0.000 0.804 612 E CB -0.850 28.829 29.700 -0.035 0.000 0.745 612 E HN 0.577 nan 8.360 nan 0.000 0.458 613 A N -0.684 122.111 122.820 -0.041 0.000 1.908 613 A HA 0.070 4.390 4.320 0.000 0.000 0.218 613 A C 2.054 179.625 177.584 -0.022 0.000 1.181 613 A CA 3.099 55.119 52.037 -0.030 0.000 0.627 613 A CB -1.382 17.600 19.000 -0.030 0.000 0.818 613 A HN 2.206 nan 8.150 nan 0.000 0.445 614 H N -3.114 115.941 119.070 -0.025 0.000 2.702 614 H HA 0.204 4.760 4.556 0.000 0.000 0.328 614 H C 0.318 175.641 175.328 -0.007 0.000 1.111 614 H CA 0.720 56.758 56.048 -0.017 0.000 1.109 614 H CB -2.799 26.953 29.762 -0.016 0.000 1.606 614 H HN 1.988 nan 8.280 nan 0.000 0.399 615 L N 1.028 122.251 121.223 -0.001 0.000 2.468 615 L HA 0.874 5.214 4.340 0.000 0.000 0.254 615 L C -0.100 176.777 176.870 0.012 0.000 1.171 615 L CA -1.018 53.826 54.840 0.008 0.000 0.809 615 L CB -0.517 41.553 42.059 0.017 0.000 1.155 615 L HN 0.758 nan 8.230 nan 0.000 0.473 616 P HA 0.323 nan 4.420 nan 0.000 0.272 616 P C -2.551 174.762 177.300 0.022 0.000 1.248 616 P CA -0.839 62.271 63.100 0.016 0.000 0.799 616 P CB -0.550 31.160 31.700 0.016 0.000 0.997 617 P HA 0.223 nan 4.420 nan 0.000 0.281 617 P C -0.104 177.213 177.300 0.027 0.000 1.286 617 P CA 0.108 63.220 63.100 0.021 0.000 0.772 617 P CB 0.836 32.545 31.700 0.015 0.000 0.862 618 G N 1.892 110.713 108.800 0.035 0.000 2.753 618 G HA2 0.789 4.749 3.960 0.000 0.000 0.285 618 G HA3 0.789 4.749 3.960 0.000 0.000 0.285 618 G C -1.314 173.601 174.900 0.026 0.000 1.344 618 G CA -0.672 44.453 45.100 0.042 0.000 1.050 618 G HN 0.727 nan 8.290 nan 0.000 0.532 619 A N -1.135 121.700 122.820 0.024 0.000 2.583 619 A HA 0.694 5.014 4.320 0.000 0.000 0.292 619 A C -0.955 176.631 177.584 0.003 0.000 1.045 619 A CA -0.570 51.470 52.037 0.004 0.000 0.672 619 A CB 0.955 19.963 19.000 0.013 0.000 1.283 619 A HN 0.695 nan 8.150 nan 0.000 0.419 620 M N -0.011 119.578 119.600 -0.019 0.000 2.593 620 M HA 0.785 5.265 4.480 0.000 0.000 0.290 620 M C -0.485 175.813 176.300 -0.003 0.000 1.244 620 M CA -0.611 54.682 55.300 -0.012 0.000 0.857 620 M CB 2.516 35.084 32.600 -0.052 0.000 1.738 620 M HN 1.569 nan 8.290 nan 0.000 0.461 621 A N 1.141 123.971 122.820 0.016 0.000 2.540 621 A HA 0.835 5.155 4.320 0.000 0.000 0.297 621 A C -1.177 176.426 177.584 0.032 0.000 1.056 621 A CA -0.662 51.389 52.037 0.023 0.000 0.700 621 A CB 1.319 20.343 19.000 0.040 0.000 1.280 621 A HN 0.963 nan 8.150 nan 0.000 0.398 622 A N 1.219 124.053 122.820 0.022 0.000 2.401 622 A HA 0.651 4.971 4.320 0.000 0.000 0.259 622 A C -0.263 177.341 177.584 0.032 0.000 1.103 622 A CA -0.136 51.917 52.037 0.027 0.000 0.789 622 A CB 0.216 19.226 19.000 0.016 0.000 1.035 622 A HN 1.571 nan 8.150 nan 0.000 0.491 623 V N 1.579 121.518 119.914 0.041 0.000 2.808 623 V HA 0.526 4.646 4.120 0.000 0.000 0.308 623 V C 0.941 177.059 176.094 0.040 0.000 1.099 623 V CA -0.015 62.311 62.300 0.043 0.000 0.920 623 V CB 2.196 34.060 31.823 0.069 0.000 1.014 623 V HN 1.153 nan 8.190 nan 0.000 0.425 624 G N 2.335 111.153 108.800 0.030 0.000 3.474 624 G HA2 0.501 4.461 3.960 0.000 0.000 0.269 624 G HA3 0.501 4.461 3.960 0.000 0.000 0.269 624 G C -0.039 174.879 174.900 0.031 0.000 1.339 624 G CA 0.802 45.918 45.100 0.026 0.000 1.258 624 G HN 0.968 nan 8.290 nan 0.000 0.560 625 L N 0.055 121.304 121.223 0.043 0.000 2.358 625 L HA 0.904 5.244 4.340 0.000 0.000 0.268 625 L C 0.983 177.880 176.870 0.045 0.000 1.032 625 L CA -0.533 54.335 54.840 0.046 0.000 0.805 625 L CB 0.887 42.984 42.059 0.065 0.000 1.253 625 L HN 0.439 nan 8.230 nan 0.000 0.452 626 S N -1.253 114.471 115.700 0.040 0.000 2.600 626 S HA 0.388 4.858 4.470 0.000 0.000 0.265 626 S C 1.280 175.906 174.600 0.042 0.000 1.325 626 S CA 0.561 58.783 58.200 0.036 0.000 1.002 626 S CB 0.118 63.334 63.200 0.027 0.000 0.921 626 S HN 2.176 nan 8.310 nan 0.000 0.554 627 W N 0.198 121.523 121.300 0.042 0.000 2.338 627 W HA 0.063 4.723 4.660 0.000 0.000 0.304 627 W C 2.806 179.346 176.519 0.036 0.000 1.212 627 W CA 1.969 59.340 57.345 0.045 0.000 1.264 627 W CB -1.667 27.820 29.460 0.046 0.000 1.142 627 W HN 1.170 nan 8.180 nan 0.000 0.512 628 E N 0.170 120.387 120.200 0.028 0.000 2.028 628 E HA -0.164 4.186 4.350 0.000 0.000 0.191 628 E C 1.635 178.251 176.600 0.027 0.000 0.988 628 E CA 2.111 58.524 56.400 0.023 0.000 0.799 628 E CB -1.343 28.367 29.700 0.017 0.000 0.755 628 E HN 0.586 nan 8.360 nan 0.000 0.447 629 E N -0.903 119.317 120.200 0.032 0.000 2.118 629 E HA -0.160 4.190 4.350 0.000 0.000 0.195 629 E C 2.366 178.997 176.600 0.052 0.000 0.992 629 E CA 1.159 57.583 56.400 0.041 0.000 0.804 629 E CB -1.338 28.388 29.700 0.043 0.000 0.741 629 E HN 0.954 nan 8.360 nan 0.000 0.458 630 C N 2.072 121.404 119.300 0.053 0.000 2.436 630 C HA -0.010 4.450 4.460 0.000 0.000 0.277 630 C C 3.006 178.014 174.990 0.031 0.000 1.241 630 C CA 2.908 61.961 59.018 0.058 0.000 1.721 630 C CB -1.533 26.243 27.740 0.061 0.000 2.043 630 C HN 0.558 nan 8.230 nan 0.000 0.472 631 K N -0.380 120.035 120.400 0.024 0.000 2.034 631 K HA -0.084 4.236 4.320 0.000 0.000 0.214 631 K C 2.297 178.896 176.600 -0.002 0.000 1.051 631 K CA 3.904 60.197 56.287 0.009 0.000 0.931 631 K CB -1.701 30.807 32.500 0.013 0.000 0.715 631 K HN 1.077 nan 8.250 nan 0.000 0.446 632 Q N -0.824 118.981 119.800 0.008 0.000 2.016 632 Q HA -0.006 4.334 4.340 0.000 0.000 0.200 632 Q C 2.543 178.543 176.000 0.001 0.000 0.978 632 Q CA 2.669 58.476 55.803 0.006 0.000 0.833 632 Q CB -1.130 27.619 28.738 0.018 0.000 0.895 632 Q HN 0.936 nan 8.270 nan 0.000 0.427 633 R N -0.782 119.734 120.500 0.027 0.000 2.323 633 R HA 0.317 4.657 4.340 0.000 0.000 0.198 633 R C 1.084 177.328 176.300 -0.094 0.000 0.988 633 R CA 0.446 56.581 56.100 0.058 0.000 1.041 633 R CB -1.680 28.727 30.300 0.178 0.000 0.926 633 R HN 0.661 nan 8.270 nan 0.000 0.476 634 C N 2.597 121.799 119.300 -0.164 0.000 2.629 634 C HA 0.333 4.793 4.460 0.000 0.000 0.410 634 C C -1.614 173.132 174.990 -0.407 0.000 1.339 634 C CA -1.500 57.318 59.018 -0.333 0.000 1.810 634 C CB 1.024 28.666 27.740 -0.162 0.000 2.549 634 C HN 0.593 nan 8.230 nan 0.000 0.589 635 P HA 0.236 nan 4.420 nan 0.000 0.272 635 P C -2.710 174.464 177.300 -0.210 0.000 1.240 635 P CA -1.091 61.773 63.100 -0.395 0.000 0.791 635 P CB -0.330 31.106 31.700 -0.441 0.000 0.978 636 P HA 0.154 nan 4.420 nan 0.000 0.271 636 P C 0.979 178.246 177.300 -0.056 0.000 1.216 636 P CA 0.815 63.871 63.100 -0.073 0.000 0.771 636 P CB 0.098 31.770 31.700 -0.046 0.000 0.864 637 G N 1.355 110.131 108.800 -0.040 0.000 2.225 637 G HA2 -0.198 3.762 3.960 0.000 0.000 0.254 637 G HA3 -0.198 3.762 3.960 0.000 0.000 0.254 637 G C -0.131 174.759 174.900 -0.018 0.000 0.988 637 G CA 0.053 45.141 45.100 -0.020 0.000 0.625 637 G HN 0.549 nan 8.290 nan 0.000 0.527 638 V N 0.707 120.594 119.914 -0.045 0.000 2.384 638 V HA 0.872 4.992 4.120 0.000 0.000 0.287 638 V C 0.693 176.764 176.094 -0.038 0.000 1.020 638 V CA -0.279 61.998 62.300 -0.037 0.000 0.850 638 V CB 1.031 32.816 31.823 -0.063 0.000 0.987 638 V HN 1.233 nan 8.190 nan 0.000 0.436 639 V N 5.346 125.261 119.914 0.002 0.000 2.960 639 V HA 0.883 5.003 4.120 0.000 0.000 0.315 639 V C -2.763 173.354 176.094 0.038 0.000 1.087 639 V CA -3.043 59.266 62.300 0.014 0.000 0.982 639 V CB 2.374 34.215 31.823 0.030 0.000 1.039 639 V HN 0.665 nan 8.190 nan 0.000 0.437 640 P HA 0.488 nan 4.420 nan 0.000 0.271 640 P C 0.306 177.658 177.300 0.086 0.000 1.220 640 P CA 0.837 63.975 63.100 0.063 0.000 0.768 640 P CB 1.585 33.320 31.700 0.059 0.000 0.848 641 A N 1.862 124.744 122.820 0.103 0.000 1.988 641 A HA 0.442 4.762 4.320 0.000 0.000 0.198 641 A C 0.981 178.667 177.584 0.170 0.000 1.507 641 A CA 1.121 53.242 52.037 0.139 0.000 0.901 641 A CB -0.400 18.673 19.000 0.121 0.000 1.007 641 A HN 0.627 nan 8.150 nan 0.000 0.502 642 C N 0.690 120.080 119.300 0.151 0.000 2.364 642 C HA 0.762 5.222 4.460 0.000 0.000 0.324 642 C C 0.384 175.480 174.990 0.176 0.000 1.234 642 C CA 0.238 59.375 59.018 0.199 0.000 1.417 642 C CB -0.859 27.018 27.740 0.230 0.000 2.101 642 C HN 0.846 nan 8.230 nan 0.000 0.466 643 H N 3.640 122.831 119.070 0.202 0.000 2.882 643 H HA 0.361 4.917 4.556 0.000 0.000 0.258 643 H C 0.825 176.289 175.328 0.227 0.000 1.579 643 H CA 0.245 56.399 56.048 0.176 0.000 1.340 643 H CB -0.131 29.723 29.762 0.152 0.000 1.645 643 H HN 0.856 nan 8.280 nan 0.000 0.541 644 N N 0.658 119.467 118.700 0.181 0.000 2.092 644 N HA -0.079 4.661 4.740 0.000 0.000 0.189 644 N C 1.118 176.748 175.510 0.200 0.000 1.040 644 N CA 1.603 54.766 53.050 0.189 0.000 0.845 644 N CB 0.101 38.628 38.487 0.066 0.000 1.017 644 N HN 0.696 nan 8.380 nan 0.000 0.426 645 S N -1.620 114.152 115.700 0.119 0.000 2.851 645 S HA 0.650 5.120 4.470 0.000 0.000 0.313 645 S C 0.964 175.599 174.600 0.058 0.000 1.163 645 S CA -0.114 58.136 58.200 0.082 0.000 0.850 645 S CB 1.545 64.781 63.200 0.060 0.000 1.245 645 S HN 0.246 nan 8.310 nan 0.000 0.558 646 K N -0.957 119.463 120.400 0.034 0.000 2.148 646 K HA 0.183 4.503 4.320 0.000 0.000 0.204 646 K C 1.344 177.960 176.600 0.027 0.000 1.050 646 K CA 1.996 58.297 56.287 0.023 0.000 0.942 646 K CB -1.809 30.696 32.500 0.008 0.000 0.724 646 K HN 1.063 nan 8.250 nan 0.000 0.446 647 D N -0.903 119.514 120.400 0.028 0.000 2.720 647 D HA 0.511 5.151 4.640 0.000 0.000 0.285 647 D C 0.353 176.673 176.300 0.033 0.000 1.359 647 D CA 0.521 54.538 54.000 0.028 0.000 0.818 647 D CB -0.015 40.797 40.800 0.020 0.000 1.108 647 D HN 0.804 nan 8.370 nan 0.000 0.474 648 T N -0.428 114.151 114.554 0.042 0.000 3.011 648 T HA 0.619 4.969 4.350 0.000 0.000 0.303 648 T C -0.939 173.796 174.700 0.059 0.000 0.997 648 T CA -0.601 61.526 62.100 0.045 0.000 1.007 648 T CB 1.624 70.516 68.868 0.039 0.000 1.017 648 T HN 0.365 nan 8.240 nan 0.000 0.443 649 V N 2.242 122.192 119.914 0.060 0.000 2.760 649 V HA 0.898 5.018 4.120 0.000 0.000 0.309 649 V C 0.660 176.795 176.094 0.067 0.000 1.077 649 V CA -0.618 61.725 62.300 0.072 0.000 0.910 649 V CB 1.619 33.485 31.823 0.073 0.000 1.008 649 V HN 1.262 nan 8.190 nan 0.000 0.424 650 T N 2.703 117.301 114.554 0.074 0.000 2.743 650 T HA 0.786 5.136 4.350 0.000 0.000 0.293 650 T C -0.072 174.669 174.700 0.068 0.000 0.945 650 T CA 0.183 62.320 62.100 0.062 0.000 1.030 650 T CB 0.361 69.263 68.868 0.057 0.000 0.912 650 T HN 1.091 nan 8.240 nan 0.000 0.483 651 I N 1.423 122.032 120.570 0.064 0.000 2.797 651 I HA 0.896 5.066 4.170 0.000 0.000 0.310 651 I C 0.710 176.860 176.117 0.056 0.000 0.990 651 I CA -0.744 60.596 61.300 0.066 0.000 1.228 651 I CB 1.225 39.272 38.000 0.079 0.000 1.406 651 I HN 0.922 nan 8.210 nan 0.000 0.534 652 S N 1.735 117.469 115.700 0.057 0.000 2.592 652 S HA 0.869 5.339 4.470 0.000 0.000 0.275 652 S C -0.548 174.085 174.600 0.056 0.000 1.169 652 S CA 0.354 58.590 58.200 0.059 0.000 0.958 652 S CB 0.759 64.010 63.200 0.084 0.000 1.095 652 S HN 2.755 nan 8.310 nan 0.000 0.471 653 G N 3.474 112.304 108.800 0.051 0.000 2.427 653 G HA2 0.583 4.543 3.960 0.000 0.000 0.306 653 G HA3 0.583 4.543 3.960 0.000 0.000 0.306 653 G C -3.525 171.399 174.900 0.041 0.000 1.280 653 G CA -0.666 44.459 45.100 0.043 0.000 0.837 653 G HN 0.577 nan 8.290 nan 0.000 0.482 654 P HA 0.151 nan 4.420 nan 0.000 0.272 654 P C 0.154 177.472 177.300 0.031 0.000 1.240 654 P CA 0.081 63.199 63.100 0.030 0.000 0.791 654 P CB 1.427 33.141 31.700 0.023 0.000 0.978 655 Q N 0.681 120.498 119.800 0.028 0.000 2.172 655 Q HA -0.101 4.239 4.340 0.000 0.000 0.200 655 Q C 2.060 178.079 176.000 0.032 0.000 0.964 655 Q CA 1.655 57.475 55.803 0.027 0.000 0.855 655 Q CB -0.340 28.410 28.738 0.020 0.000 0.918 655 Q HN 0.577 nan 8.270 nan 0.000 0.444 656 A N 1.226 124.064 122.820 0.030 0.000 1.840 656 A HA -0.064 4.256 4.320 0.000 0.000 0.214 656 A C -0.575 177.038 177.584 0.047 0.000 1.198 656 A CA 0.891 52.947 52.037 0.033 0.000 0.608 656 A CB -1.548 17.468 19.000 0.026 0.000 0.839 656 A HN 0.261 nan 8.150 nan 0.000 0.443 657 P HA -0.113 nan 4.420 nan 0.000 0.217 657 P C 1.655 179.013 177.300 0.098 0.000 1.148 657 P CA 1.178 64.312 63.100 0.057 0.000 0.828 657 P CB -0.140 31.571 31.700 0.018 0.000 0.783 658 V N -0.766 119.195 119.914 0.077 0.000 2.215 658 V HA -0.332 3.788 4.120 0.000 0.000 0.246 658 V C 2.719 178.872 176.094 0.098 0.000 1.047 658 V CA 2.934 65.290 62.300 0.093 0.000 0.999 658 V CB -1.767 30.091 31.823 0.058 0.000 0.635 658 V HN 0.082 nan 8.190 nan 0.000 0.450 659 F N 0.201 120.189 119.950 0.064 0.000 2.120 659 F HA -0.240 4.287 4.527 0.000 0.000 0.300 659 F C 2.562 178.396 175.800 0.057 0.000 1.095 659 F CA 3.187 61.216 58.000 0.048 0.000 1.249 659 F CB -1.504 37.515 39.000 0.032 0.000 0.995 659 F HN 0.469 nan 8.300 nan 0.000 0.480 660 E N -1.119 119.129 120.200 0.081 0.000 2.106 660 E HA -0.108 4.242 4.350 0.000 0.000 0.192 660 E C 2.001 178.681 176.600 0.133 0.000 0.984 660 E CA 1.318 57.773 56.400 0.091 0.000 0.806 660 E CB -1.089 28.668 29.700 0.095 0.000 0.750 660 E HN 0.844 nan 8.360 nan 0.000 0.458 661 F N -0.296 119.658 119.950 0.006 0.000 2.530 661 F HA 0.099 4.626 4.527 0.000 0.000 0.292 661 F C 2.267 178.071 175.800 0.006 0.000 1.109 661 F CA 0.475 58.479 58.000 0.007 0.000 1.450 661 F CB 0.616 39.622 39.000 0.009 0.000 1.114 661 F HN 0.081 nan 8.300 nan 0.000 0.560 662 V N 0.065 120.003 119.914 0.041 0.000 2.407 662 V HA -0.252 3.868 4.120 0.000 0.000 0.248 662 V C 2.001 178.037 176.094 -0.096 0.000 1.055 662 V CA 2.261 64.540 62.300 -0.036 0.000 1.049 662 V CB -0.695 31.138 31.823 0.017 0.000 0.662 662 V HN 0.260 nan 8.190 nan 0.000 0.455 663 E N -1.363 118.796 120.200 -0.069 0.000 2.385 663 E HA -0.025 4.325 4.350 0.000 0.000 0.194 663 E C 2.313 178.847 176.600 -0.109 0.000 1.013 663 E CA 0.866 57.224 56.400 -0.070 0.000 0.866 663 E CB -0.047 29.635 29.700 -0.030 0.000 0.832 663 E HN 0.932 nan 8.360 nan 0.000 0.500 664 Q N -0.001 119.695 119.800 -0.174 0.000 2.212 664 Q HA 0.260 4.600 4.340 0.000 0.000 0.199 664 Q C 2.411 178.195 176.000 -0.360 0.000 0.950 664 Q CA 1.238 56.908 55.803 -0.222 0.000 0.863 664 Q CB -1.123 27.515 28.738 -0.166 0.000 0.944 664 Q HN 0.590 nan 8.270 nan 0.000 0.465 665 L N 0.244 121.136 121.223 -0.552 0.000 2.095 665 L HA 0.265 4.605 4.340 0.000 0.000 0.204 665 L C 2.930 179.667 176.870 -0.222 0.000 1.080 665 L CA 2.369 56.933 54.840 -0.459 0.000 0.759 665 L CB -2.062 39.673 42.059 -0.539 0.000 0.914 665 L HN 0.750 nan 8.230 nan 0.000 0.439 666 R N 0.423 120.818 120.500 -0.174 0.000 2.081 666 R HA -0.113 4.227 4.340 0.000 0.000 0.235 666 R C 2.653 178.903 176.300 -0.084 0.000 1.131 666 R CA 2.936 58.975 56.100 -0.102 0.000 0.960 666 R CB -1.703 28.550 30.300 -0.077 0.000 0.856 666 R HN 0.863 nan 8.270 nan 0.000 0.436 667 K N 0.928 121.273 120.400 -0.091 0.000 2.148 667 K HA -0.117 4.203 4.320 0.000 0.000 0.204 667 K C 2.070 178.633 176.600 -0.062 0.000 1.050 667 K CA 1.873 58.120 56.287 -0.066 0.000 0.942 667 K CB -0.674 31.790 32.500 -0.060 0.000 0.724 667 K HN 0.848 nan 8.250 nan 0.000 0.446 668 E N -1.398 118.752 120.200 -0.083 0.000 2.481 668 E HA 0.282 4.632 4.350 0.000 0.000 0.195 668 E C 1.014 177.582 176.600 -0.053 0.000 1.047 668 E CA 0.422 56.783 56.400 -0.064 0.000 0.867 668 E CB -0.901 28.754 29.700 -0.075 0.000 0.858 668 E HN 1.637 nan 8.360 nan 0.000 0.513 669 G N -0.471 108.294 108.800 -0.058 0.000 2.956 669 G HA2 -0.079 3.881 3.960 0.000 0.000 0.263 669 G HA3 -0.079 3.881 3.960 0.000 0.000 0.263 669 G C -0.272 174.603 174.900 -0.042 0.000 1.090 669 G CA -0.199 44.875 45.100 -0.043 0.000 1.185 669 G HN 0.817 nan 8.290 nan 0.000 0.566 670 V N -0.005 119.877 119.914 -0.053 0.000 3.078 670 V HA 0.858 4.978 4.120 0.000 0.000 0.311 670 V C 0.965 177.037 176.094 -0.037 0.000 1.138 670 V CA -0.592 61.681 62.300 -0.044 0.000 1.007 670 V CB 1.756 33.539 31.823 -0.065 0.000 1.045 670 V HN 1.506 nan 8.190 nan 0.000 0.432 671 F N 0.422 120.360 119.950 -0.019 0.000 2.538 671 F HA 0.728 5.255 4.527 0.000 0.000 0.371 671 F C 0.713 176.506 175.800 -0.013 0.000 1.087 671 F CA 0.028 58.021 58.000 -0.012 0.000 1.250 671 F CB 0.064 39.064 39.000 -0.000 0.000 1.110 671 F HN 1.122 nan 8.300 nan 0.000 0.570 672 A N 2.896 125.707 122.820 -0.015 0.000 3.208 672 A HA 0.631 4.951 4.320 0.000 0.000 0.252 672 A C -0.100 177.479 177.584 -0.008 0.000 1.225 672 A CA 0.103 52.133 52.037 -0.012 0.000 0.980 672 A CB -0.623 18.352 19.000 -0.041 0.000 1.414 672 A HN 2.092 nan 8.150 nan 0.000 0.721 673 K N 0.438 120.837 120.400 -0.001 0.000 2.258 673 K HA 0.716 5.036 4.320 0.000 0.000 0.284 673 K C 0.155 176.756 176.600 0.002 0.000 1.051 673 K CA 0.350 56.635 56.287 -0.003 0.000 0.923 673 K CB 0.095 32.593 32.500 -0.003 0.000 1.046 673 K HN 1.665 nan 8.250 nan 0.000 0.474 674 E N 0.873 121.072 120.200 -0.000 0.000 2.376 674 E HA 0.435 4.785 4.350 0.000 0.000 0.266 674 E C 0.358 176.952 176.600 -0.009 0.000 1.009 674 E CA 0.075 56.475 56.400 -0.000 0.000 0.902 674 E CB 0.401 30.101 29.700 -0.001 0.000 0.972 674 E HN 1.659 nan 8.360 nan 0.000 0.439 675 V N -0.842 119.063 119.914 -0.016 0.000 2.439 675 V HA 0.873 4.993 4.120 0.000 0.000 0.282 675 V C 0.596 176.665 176.094 -0.042 0.000 1.039 675 V CA -0.413 61.870 62.300 -0.028 0.000 0.913 675 V CB 0.832 32.634 31.823 -0.035 0.000 0.983 675 V HN 1.137 nan 8.190 nan 0.000 0.460 676 R N 2.322 122.798 120.500 -0.039 0.000 2.399 676 R HA 0.483 4.823 4.340 0.000 0.000 0.324 676 R C 0.870 177.125 176.300 -0.075 0.000 1.030 676 R CA 0.302 56.376 56.100 -0.043 0.000 0.984 676 R CB -0.873 29.411 30.300 -0.027 0.000 0.961 676 R HN 1.311 nan 8.270 nan 0.000 0.433 677 T N -1.153 113.338 114.554 -0.104 0.000 3.132 677 T HA 0.372 4.722 4.350 0.000 0.000 0.274 677 T C 1.326 175.927 174.700 -0.164 0.000 1.011 677 T CA 0.402 62.381 62.100 -0.201 0.000 0.899 677 T CB 0.254 68.954 68.868 -0.280 0.000 1.089 677 T HN 1.936 nan 8.240 nan 0.000 0.543 678 G N 1.360 110.113 108.800 -0.078 0.000 2.295 678 G HA2 0.136 4.096 3.960 0.000 0.000 0.287 678 G HA3 0.136 4.096 3.960 0.000 0.000 0.287 678 G C 1.005 175.891 174.900 -0.024 0.000 1.055 678 G CA 0.037 45.113 45.100 -0.040 0.000 0.922 678 G HN 1.737 nan 8.290 nan 0.000 0.503 679 G N -1.613 107.170 108.800 -0.028 0.000 2.323 679 G HA2 -0.129 3.831 3.960 0.000 0.000 0.292 679 G HA3 -0.129 3.831 3.960 0.000 0.000 0.292 679 G C 0.252 175.161 174.900 0.015 0.000 1.040 679 G CA 1.152 46.248 45.100 -0.007 0.000 0.942 679 G HN 0.997 nan 8.290 nan 0.000 0.506 680 M N -0.372 119.227 119.600 -0.001 0.000 2.465 680 M HA 0.645 5.125 4.480 0.000 0.000 0.316 680 M C 0.133 176.482 176.300 0.082 0.000 1.121 680 M CA -0.851 54.503 55.300 0.091 0.000 0.934 680 M CB 2.228 34.957 32.600 0.215 0.000 1.692 680 M HN 0.610 nan 8.290 nan 0.000 0.444 681 A N 3.796 126.730 122.820 0.190 0.000 2.690 681 A HA 0.620 4.940 4.320 0.000 0.000 0.342 681 A C -0.744 177.053 177.584 0.354 0.000 1.410 681 A CA -0.422 51.724 52.037 0.183 0.000 0.958 681 A CB -0.284 18.788 19.000 0.119 0.000 1.153 681 A HN 0.567 nan 8.150 nan 0.000 0.497 682 F N 0.823 120.793 119.950 0.034 0.000 2.403 682 F HA 0.333 4.860 4.527 0.000 0.000 0.320 682 F C 1.281 177.171 175.800 0.149 0.000 1.176 682 F CA 0.107 58.151 58.000 0.072 0.000 1.206 682 F CB 0.086 39.031 39.000 -0.091 0.000 1.235 682 F HN 0.720 nan 8.300 nan 0.000 0.565 683 H N -1.385 117.796 119.070 0.185 0.000 2.692 683 H HA -0.138 4.418 4.556 0.000 0.000 0.316 683 H C -0.137 175.245 175.328 0.090 0.000 1.176 683 H CA 0.056 56.167 56.048 0.106 0.000 1.142 683 H CB -1.929 27.899 29.762 0.110 0.000 1.475 683 H HN 0.500 nan 8.280 nan 0.000 0.423 684 S N -4.348 111.466 115.700 0.191 0.000 2.671 684 S HA 0.672 5.142 4.470 0.000 0.000 0.277 684 S C 1.465 176.112 174.600 0.078 0.000 1.165 684 S CA -0.559 57.712 58.200 0.119 0.000 0.822 684 S CB 0.515 63.786 63.200 0.118 0.000 1.150 684 S HN 0.324 nan 8.310 nan 0.000 0.479 685 Y N -1.226 119.106 120.300 0.053 0.000 2.241 685 Y HA 0.044 4.594 4.550 0.000 0.000 0.286 685 Y C 3.074 178.994 175.900 0.033 0.000 1.166 685 Y CA 2.472 60.592 58.100 0.034 0.000 1.203 685 Y CB -1.945 36.530 38.460 0.024 0.000 0.977 685 Y HN 1.027 nan 8.280 nan 0.000 0.529 686 F N -0.186 119.791 119.950 0.046 0.000 2.115 686 F HA -0.293 4.234 4.527 0.000 0.000 0.300 686 F C 2.325 178.144 175.800 0.031 0.000 1.092 686 F CA 2.599 60.626 58.000 0.045 0.000 1.245 686 F CB -1.077 37.964 39.000 0.069 0.000 0.995 686 F HN 0.367 nan 8.300 nan 0.000 0.481 687 M N -0.790 118.830 119.600 0.033 0.000 2.394 687 M HA -0.059 4.421 4.480 0.000 0.000 0.264 687 M C 1.768 178.063 176.300 -0.009 0.000 1.073 687 M CA 1.243 56.543 55.300 0.001 0.000 1.111 687 M CB -1.341 31.256 32.600 -0.005 0.000 1.401 687 M HN 0.573 nan 8.290 nan 0.000 0.448 688 E N 0.954 121.155 120.200 0.000 0.000 2.171 688 E HA -0.140 4.210 4.350 0.000 0.000 0.197 688 E C 1.991 178.585 176.600 -0.011 0.000 0.997 688 E CA 1.734 58.131 56.400 -0.006 0.000 0.810 688 E CB -0.114 29.585 29.700 -0.001 0.000 0.738 688 E HN 0.468 nan 8.360 nan 0.000 0.467 689 A N 0.120 122.935 122.820 -0.009 0.000 1.978 689 A HA -0.148 4.172 4.320 0.000 0.000 0.220 689 A C 2.063 179.635 177.584 -0.020 0.000 1.170 689 A CA 1.405 53.434 52.037 -0.012 0.000 0.636 689 A CB -0.502 18.493 19.000 -0.008 0.000 0.810 689 A HN 0.353 nan 8.150 nan 0.000 0.448 690 I N -0.919 119.637 120.570 -0.024 0.000 3.728 690 I HA -0.001 4.169 4.170 0.000 0.000 0.307 690 I C 2.594 178.691 176.117 -0.032 0.000 1.276 690 I CA 0.475 61.757 61.300 -0.031 0.000 1.285 690 I CB -0.271 37.706 38.000 -0.039 0.000 1.038 690 I HN 0.312 nan 8.210 nan 0.000 0.445 691 A N 2.532 125.335 122.820 -0.029 0.000 1.851 691 A HA -0.098 4.222 4.320 0.000 0.000 0.216 691 A C 0.061 177.623 177.584 -0.036 0.000 1.195 691 A CA 1.741 53.760 52.037 -0.030 0.000 0.622 691 A CB -1.899 17.085 19.000 -0.026 0.000 0.831 691 A HN 0.241 nan 8.150 nan 0.000 0.444 692 P HA -0.122 nan 4.420 nan 0.000 0.215 692 P C -1.300 175.965 177.300 -0.059 0.000 1.157 692 P CA 2.060 65.134 63.100 -0.042 0.000 0.868 692 P CB -1.004 30.674 31.700 -0.036 0.000 0.788 693 P HA -0.132 nan 4.420 nan 0.000 0.215 693 P C 2.085 179.317 177.300 -0.114 0.000 1.157 693 P CA 1.535 64.583 63.100 -0.086 0.000 0.863 693 P CB -0.952 30.708 31.700 -0.068 0.000 0.787 694 L N 0.312 121.490 121.223 -0.074 0.000 2.012 694 L HA -0.084 4.256 4.340 0.000 0.000 0.210 694 L C 3.235 180.056 176.870 -0.082 0.000 1.073 694 L CA 3.344 58.147 54.840 -0.062 0.000 0.748 694 L CB -2.442 39.611 42.059 -0.010 0.000 0.891 694 L HN 0.096 nan 8.230 nan 0.000 0.431 695 L N -1.126 120.058 121.223 -0.065 0.000 2.043 695 L HA -0.109 4.231 4.340 0.000 0.000 0.212 695 L C 2.894 179.713 176.870 -0.086 0.000 1.075 695 L CA 4.139 58.944 54.840 -0.059 0.000 0.752 695 L CB -2.157 39.874 42.059 -0.046 0.000 0.891 695 L HN 0.910 nan 8.230 nan 0.000 0.432 696 Q N -0.694 119.038 119.800 -0.113 0.000 1.975 696 Q HA -0.289 4.051 4.340 0.000 0.000 0.205 696 Q C 2.151 178.026 176.000 -0.208 0.000 0.990 696 Q CA 1.720 57.440 55.803 -0.140 0.000 0.845 696 Q CB -1.024 27.627 28.738 -0.145 0.000 0.913 696 Q HN 0.835 nan 8.270 nan 0.000 0.420 697 E N 0.196 120.192 120.200 -0.340 0.000 2.065 697 E HA -0.191 4.160 4.350 0.000 0.000 0.201 697 E C 2.362 178.759 176.600 -0.339 0.000 1.016 697 E CA 2.063 58.113 56.400 -0.583 0.000 0.818 697 E CB -1.089 27.952 29.700 -1.097 0.000 0.749 697 E HN 0.744 nan 8.360 nan 0.000 0.453 698 L N 1.375 122.493 121.223 -0.175 0.000 2.141 698 L HA -0.046 4.294 4.340 0.000 0.000 0.209 698 L C 2.627 179.487 176.870 -0.016 0.000 1.094 698 L CA 2.347 57.171 54.840 -0.027 0.000 0.763 698 L CB -1.648 40.428 42.059 0.029 0.000 0.908 698 L HN 0.073 nan 8.230 nan 0.000 0.437 699 K N -0.062 120.310 120.400 -0.046 0.000 2.160 699 K HA -0.180 4.140 4.320 0.000 0.000 0.206 699 K C 2.827 179.415 176.600 -0.021 0.000 1.047 699 K CA 1.999 58.269 56.287 -0.029 0.000 0.930 699 K CB -0.845 31.631 32.500 -0.041 0.000 0.720 699 K HN 0.941 nan 8.250 nan 0.000 0.450 700 K N 0.237 120.612 120.400 -0.042 0.000 2.057 700 K HA -0.052 4.268 4.320 0.000 0.000 0.206 700 K C 2.306 178.925 176.600 0.031 0.000 1.050 700 K CA 1.848 58.125 56.287 -0.016 0.000 0.935 700 K CB -1.061 31.413 32.500 -0.043 0.000 0.715 700 K HN 0.261 nan 8.250 nan 0.000 0.439 701 V N 0.902 120.850 119.914 0.056 0.000 2.323 701 V HA 0.047 4.167 4.120 0.000 0.000 0.244 701 V C 1.602 177.746 176.094 0.084 0.000 1.041 701 V CA 0.953 63.319 62.300 0.111 0.000 1.025 701 V CB -0.344 31.591 31.823 0.186 0.000 0.656 701 V HN 0.515 nan 8.190 nan 0.000 0.451 702 I N 1.479 122.089 120.570 0.067 0.000 2.325 702 I HA 0.347 4.517 4.170 0.000 0.000 0.285 702 I C 0.714 176.854 176.117 0.039 0.000 1.128 702 I CA -0.222 61.114 61.300 0.059 0.000 1.261 702 I CB -0.168 37.870 38.000 0.065 0.000 1.529 702 I HN 0.240 nan 8.210 nan 0.000 0.557 703 R N 3.300 123.821 120.500 0.035 0.000 2.490 703 R HA 0.545 4.885 4.340 0.000 0.000 0.280 703 R C 0.923 177.238 176.300 0.024 0.000 1.077 703 R CA 0.336 56.450 56.100 0.024 0.000 1.065 703 R CB -0.408 29.905 30.300 0.021 0.000 1.003 703 R HN 0.762 nan 8.270 nan 0.000 0.470 704 E N 0.779 120.989 120.200 0.017 0.000 2.273 704 E HA -0.092 4.258 4.350 0.000 0.000 0.177 704 E C -1.895 174.718 176.600 0.022 0.000 1.511 704 E CA 0.714 57.123 56.400 0.016 0.000 0.675 704 E CB -2.442 27.267 29.700 0.014 0.000 1.094 704 E HN 0.806 nan 8.360 nan 0.000 0.348 705 P HA 0.356 nan 4.420 nan 0.000 0.268 705 P C -0.080 177.237 177.300 0.029 0.000 1.205 705 P CA -0.386 62.733 63.100 0.031 0.000 0.771 705 P CB 1.174 32.890 31.700 0.026 0.000 0.858 706 K N 3.294 123.720 120.400 0.043 0.000 2.098 706 K HA 0.460 4.780 4.320 0.000 0.000 0.261 706 K C -2.217 174.406 176.600 0.038 0.000 0.987 706 K CA -1.610 54.700 56.287 0.038 0.000 0.916 706 K CB 0.317 32.845 32.500 0.046 0.000 1.039 706 K HN 0.518 nan 8.250 nan 0.000 0.455 707 P HA 0.270 nan 4.420 nan 0.000 0.279 707 P C -0.796 176.518 177.300 0.023 0.000 1.239 707 P CA -0.440 62.661 63.100 0.002 0.000 0.789 707 P CB 0.640 32.333 31.700 -0.011 0.000 0.933 708 R N 1.040 121.533 120.500 -0.011 0.000 2.531 708 R HA 0.415 4.755 4.340 0.000 0.000 0.273 708 R C 0.947 177.238 176.300 -0.016 0.000 1.070 708 R CA -0.449 55.669 56.100 0.030 0.000 1.112 708 R CB 0.471 30.652 30.300 -0.199 0.000 1.049 708 R HN 0.571 nan 8.270 nan 0.000 0.508 709 S N 0.573 116.299 115.700 0.043 0.000 2.713 709 S HA 0.341 4.811 4.470 0.000 0.000 0.283 709 S C 1.083 175.639 174.600 -0.073 0.000 1.161 709 S CA -0.347 57.838 58.200 -0.024 0.000 0.999 709 S CB 1.771 64.956 63.200 -0.025 0.000 1.039 709 S HN 0.672 nan 8.310 nan 0.000 0.548 710 A N 1.156 123.919 122.820 -0.095 0.000 2.125 710 A HA -0.024 4.296 4.320 0.000 0.000 0.219 710 A C 2.214 179.725 177.584 -0.123 0.000 1.156 710 A CA 1.126 53.091 52.037 -0.121 0.000 0.671 710 A CB -0.688 18.263 19.000 -0.082 0.000 0.794 710 A HN 0.909 nan 8.150 nan 0.000 0.459 711 R N -2.258 118.172 120.500 -0.117 0.000 2.092 711 R HA -0.130 4.210 4.340 0.000 0.000 0.231 711 R C 0.603 176.849 176.300 -0.091 0.000 1.119 711 R CA 0.997 56.985 56.100 -0.186 0.000 0.970 711 R CB -0.131 30.029 30.300 -0.233 0.000 0.864 711 R HN 0.646 nan 8.270 nan 0.000 0.440 712 W N 2.142 123.299 121.300 -0.238 0.000 2.226 712 W HA 0.382 5.042 4.660 -0.000 0.000 0.379 712 W C -0.795 175.588 176.519 -0.226 0.000 0.923 712 W CA -1.619 55.614 57.345 -0.187 0.000 1.524 712 W CB -0.637 28.730 29.460 -0.154 0.000 1.552 712 W HN -0.094 nan 8.180 nan 0.000 0.337 713 L N 4.126 125.418 121.223 0.115 0.000 2.462 713 L HA 0.404 4.744 4.340 0.000 0.000 0.272 713 L C 0.679 177.543 176.870 -0.010 0.000 1.166 713 L CA 0.087 54.895 54.840 -0.054 0.000 0.880 713 L CB 0.129 42.377 42.059 0.315 0.000 1.142 713 L HN 0.455 nan 8.230 nan 0.000 0.473 714 S N 0.958 116.504 115.700 -0.257 0.000 2.545 714 S HA 0.473 4.943 4.470 0.000 0.000 0.275 714 S C 1.417 176.174 174.600 0.261 0.000 1.299 714 S CA 0.185 58.327 58.200 -0.097 0.000 1.048 714 S CB 0.843 63.886 63.200 -0.262 0.000 0.938 714 S HN 1.199 nan 8.310 nan 0.000 0.496 715 T N 0.448 115.153 114.554 0.252 0.000 3.001 715 T HA 0.064 4.414 4.350 0.000 0.000 0.251 715 T C 1.695 176.526 174.700 0.218 0.000 1.040 715 T CA 0.531 62.812 62.100 0.301 0.000 0.985 715 T CB -0.210 68.906 68.868 0.413 0.000 1.011 715 T HN 0.563 nan 8.240 nan 0.000 0.509 716 S N 1.371 117.157 115.700 0.143 0.000 2.388 716 S HA 0.300 4.770 4.470 0.000 0.000 0.223 716 S C 0.747 175.395 174.600 0.081 0.000 1.034 716 S CA -0.241 58.000 58.200 0.068 0.000 0.963 716 S CB -0.544 62.661 63.200 0.008 0.000 0.827 716 S HN 0.534 nan 8.310 nan 0.000 0.481 717 I N 3.982 124.627 120.570 0.126 0.000 2.392 717 I HA 0.392 4.562 4.170 0.000 0.000 0.295 717 I C -2.407 173.862 176.117 0.254 0.000 0.985 717 I CA -2.790 58.612 61.300 0.170 0.000 1.221 717 I CB 1.781 39.900 38.000 0.198 0.000 1.366 717 I HN 0.116 nan 8.210 nan 0.000 0.467 718 P HA 0.176 nan 4.420 nan 0.000 0.277 718 P C 0.508 177.610 177.300 -0.329 0.000 1.240 718 P CA -0.126 62.960 63.100 -0.025 0.000 0.798 718 P CB 0.728 32.400 31.700 -0.047 0.000 0.979 719 E N 2.197 121.971 120.200 -0.710 0.000 2.114 719 E HA -0.289 4.061 4.350 0.000 0.000 0.199 719 E C 2.041 178.100 176.600 -0.902 0.000 1.008 719 E CA 2.620 58.070 56.400 -1.583 0.000 0.810 719 E CB -1.467 27.615 29.700 -1.031 0.000 0.739 719 E HN 0.605 nan 8.360 nan 0.000 0.456 720 A N 0.040 122.611 122.820 -0.415 0.000 1.859 720 A HA 0.007 4.328 4.320 0.000 0.000 0.218 720 A C 2.564 180.091 177.584 -0.095 0.000 1.209 720 A CA 3.264 55.184 52.037 -0.196 0.000 0.639 720 A CB -1.109 17.821 19.000 -0.118 0.000 0.835 720 A HN 1.174 nan 8.150 nan 0.000 0.450 721 Q N -1.778 117.998 119.800 -0.040 0.000 2.642 721 Q HA 0.269 4.609 4.340 0.000 0.000 0.319 721 Q C 0.805 176.939 176.000 0.223 0.000 1.030 721 Q CA 0.038 55.880 55.803 0.065 0.000 0.943 721 Q CB -1.031 27.738 28.738 0.052 0.000 1.323 721 Q HN 0.777 nan 8.270 nan 0.000 0.419 722 W N -0.854 120.429 121.300 -0.028 0.000 2.580 722 W HA 0.130 4.790 4.660 -0.000 0.000 0.287 722 W C 1.746 178.238 176.519 -0.045 0.000 1.175 722 W CA 0.975 58.292 57.345 -0.045 0.000 1.409 722 W CB -0.375 29.060 29.460 -0.040 0.000 1.101 722 W HN 0.793 nan 8.180 nan 0.000 0.558 723 H N 0.556 119.752 119.070 0.210 0.000 3.981 723 H HA 0.487 5.043 4.556 0.000 0.000 0.208 723 H C 0.346 175.712 175.328 0.063 0.000 1.611 723 H CA 0.609 56.717 56.048 0.100 0.000 1.470 723 H CB -1.104 28.704 29.762 0.077 0.000 1.777 723 H HN -0.002 nan 8.280 nan 0.000 0.727 724 S N -1.474 114.256 115.700 0.050 0.000 2.643 724 S HA 0.661 5.131 4.470 0.000 0.000 0.270 724 S C 1.514 176.116 174.600 0.003 0.000 1.166 724 S CA -0.053 58.164 58.200 0.029 0.000 0.815 724 S CB 0.980 64.206 63.200 0.043 0.000 1.139 724 S HN 0.941 nan 8.310 nan 0.000 0.472 725 S N 0.289 115.988 115.700 -0.002 0.000 2.362 725 S HA 0.306 4.776 4.470 0.000 0.000 0.221 725 S C 2.430 177.016 174.600 -0.025 0.000 1.032 725 S CA 1.728 59.920 58.200 -0.013 0.000 0.973 725 S CB -1.455 61.740 63.200 -0.009 0.000 0.849 725 S HN 1.659 nan 8.310 nan 0.000 0.465 726 L N 0.840 122.051 121.223 -0.020 0.000 2.042 726 L HA 0.357 4.697 4.340 0.000 0.000 0.210 726 L C 3.018 179.850 176.870 -0.063 0.000 1.076 726 L CA 2.480 57.301 54.840 -0.032 0.000 0.749 726 L CB -2.036 40.011 42.059 -0.019 0.000 0.893 726 L HN 0.687 nan 8.230 nan 0.000 0.432 727 A N -0.469 122.315 122.820 -0.060 0.000 1.858 727 A HA -0.083 4.237 4.320 0.000 0.000 0.216 727 A C 2.787 180.273 177.584 -0.163 0.000 1.190 727 A CA 3.452 55.413 52.037 -0.128 0.000 0.617 727 A CB -1.106 17.851 19.000 -0.072 0.000 0.827 727 A HN 1.104 nan 8.150 nan 0.000 0.443 728 R N -0.139 120.301 120.500 -0.100 0.000 2.190 728 R HA -0.149 4.191 4.340 0.000 0.000 0.255 728 R C 1.556 177.798 176.300 -0.098 0.000 1.143 728 R CA 2.713 58.759 56.100 -0.090 0.000 0.965 728 R CB -2.251 28.019 30.300 -0.049 0.000 0.889 728 R HN 1.151 nan 8.270 nan 0.000 0.448 729 T N -4.280 110.222 114.554 -0.087 0.000 2.887 729 T HA 0.497 4.847 4.350 0.000 0.000 0.292 729 T C 0.021 174.682 174.700 -0.065 0.000 1.087 729 T CA 0.027 62.094 62.100 -0.055 0.000 1.009 729 T CB 1.944 70.801 68.868 -0.019 0.000 1.203 729 T HN 0.658 nan 8.240 nan 0.000 0.518 730 S N 1.060 116.765 115.700 0.007 0.000 3.489 730 S HA 0.489 4.959 4.470 0.000 0.000 0.227 730 S C 0.106 174.743 174.600 0.062 0.000 1.360 730 S CA -0.726 57.508 58.200 0.057 0.000 0.934 730 S CB -0.970 62.377 63.200 0.245 0.000 1.410 730 S HN 0.687 nan 8.310 nan 0.000 0.483 731 S N 1.755 117.469 115.700 0.024 0.000 2.686 731 S HA 0.669 5.139 4.470 0.000 0.000 0.270 731 S C 1.642 176.261 174.600 0.032 0.000 1.194 731 S CA -0.436 57.779 58.200 0.025 0.000 0.990 731 S CB 0.606 63.808 63.200 0.004 0.000 1.029 731 S HN 0.806 nan 8.310 nan 0.000 0.560 732 A N 0.776 123.611 122.820 0.025 0.000 1.933 732 A HA 0.008 4.328 4.320 0.000 0.000 0.218 732 A C 2.212 179.800 177.584 0.006 0.000 1.175 732 A CA 1.901 53.951 52.037 0.021 0.000 0.628 732 A CB -1.694 17.309 19.000 0.006 0.000 0.814 732 A HN 0.950 nan 8.150 nan 0.000 0.444 733 E N -1.580 118.618 120.200 -0.003 0.000 2.118 733 E HA -0.217 4.133 4.350 0.000 0.000 0.195 733 E C 2.260 178.852 176.600 -0.015 0.000 0.992 733 E CA 2.227 58.620 56.400 -0.012 0.000 0.804 733 E CB -1.697 27.995 29.700 -0.014 0.000 0.741 733 E HN 1.281 nan 8.360 nan 0.000 0.458 734 Y N 1.148 121.440 120.300 -0.014 0.000 2.200 734 Y HA -0.136 4.414 4.550 0.000 0.000 0.290 734 Y C 2.488 178.382 175.900 -0.010 0.000 1.137 734 Y CA 1.912 59.995 58.100 -0.027 0.000 1.163 734 Y CB -0.841 37.591 38.460 -0.047 0.000 0.988 734 Y HN 0.444 nan 8.280 nan 0.000 0.518 735 N N -0.240 118.471 118.700 0.017 0.000 2.216 735 N HA -0.092 4.648 4.740 0.000 0.000 0.183 735 N C 1.742 177.255 175.510 0.005 0.000 1.017 735 N CA 1.452 54.522 53.050 0.033 0.000 0.861 735 N CB -0.383 38.143 38.487 0.065 0.000 0.986 735 N HN 0.391 nan 8.380 nan 0.000 0.428 736 V N 1.226 121.138 119.914 -0.003 0.000 2.307 736 V HA -0.212 3.908 4.120 0.000 0.000 0.245 736 V C 2.102 178.171 176.094 -0.041 0.000 1.045 736 V CA 1.611 63.900 62.300 -0.019 0.000 1.024 736 V CB -0.727 31.085 31.823 -0.018 0.000 0.651 736 V HN 0.379 nan 8.190 nan 0.000 0.449 737 N N 1.220 119.897 118.700 -0.039 0.000 2.094 737 N HA -0.263 4.477 4.740 0.000 0.000 0.191 737 N C 1.843 177.299 175.510 -0.090 0.000 1.023 737 N CA 1.932 54.952 53.050 -0.051 0.000 0.857 737 N CB -0.462 38.004 38.487 -0.036 0.000 1.013 737 N HN 0.576 nan 8.380 nan 0.000 0.426 738 N N 0.555 119.202 118.700 -0.089 0.000 2.021 738 N HA -0.254 4.486 4.740 0.000 0.000 0.198 738 N C 2.001 177.311 175.510 -0.334 0.000 1.041 738 N CA 2.696 55.655 53.050 -0.150 0.000 0.862 738 N CB -0.899 37.554 38.487 -0.058 0.000 1.048 738 N HN 0.322 nan 8.380 nan 0.000 0.427 739 L N 0.793 121.890 121.223 -0.210 0.000 2.079 739 L HA -0.048 4.292 4.340 0.000 0.000 0.210 739 L C 3.041 179.786 176.870 -0.208 0.000 1.081 739 L CA 2.209 56.931 54.840 -0.197 0.000 0.752 739 L CB -1.438 40.571 42.059 -0.084 0.000 0.896 739 L HN 0.237 nan 8.230 nan 0.000 0.433 740 V N -0.800 119.023 119.914 -0.152 0.000 2.379 740 V HA -0.050 4.070 4.120 0.000 0.000 0.243 740 V C 1.728 177.772 176.094 -0.085 0.000 1.035 740 V CA 1.045 63.299 62.300 -0.077 0.000 1.035 740 V CB -0.006 31.790 31.823 -0.046 0.000 0.673 740 V HN 0.662 nan 8.190 nan 0.000 0.457 741 S N 1.690 117.312 115.700 -0.129 0.000 2.585 741 S HA 0.256 4.726 4.470 0.000 0.000 0.273 741 S C -2.253 172.294 174.600 -0.089 0.000 1.339 741 S CA -0.689 57.466 58.200 -0.075 0.000 1.028 741 S CB 0.693 63.862 63.200 -0.051 0.000 0.906 741 S HN 0.316 nan 8.310 nan 0.000 0.528 742 P HA 0.244 nan 4.420 nan 0.000 0.274 742 P C -0.846 176.550 177.300 0.160 0.000 1.237 742 P CA -0.372 62.814 63.100 0.143 0.000 0.793 742 P CB 0.230 32.009 31.700 0.132 0.000 0.977 743 V N 1.562 121.637 119.914 0.269 0.000 2.372 743 V HA 0.410 4.530 4.120 0.000 0.000 0.261 743 V C 0.919 177.192 176.094 0.298 0.000 1.055 743 V CA -0.430 62.040 62.300 0.283 0.000 0.930 743 V CB -0.109 31.879 31.823 0.275 0.000 1.031 743 V HN 0.545 nan 8.190 nan 0.000 0.479 744 L N 4.395 125.782 121.223 0.272 0.000 2.423 744 L HA 0.563 4.903 4.340 0.000 0.000 0.249 744 L C 0.843 177.903 176.870 0.318 0.000 1.276 744 L CA 0.043 55.029 54.840 0.244 0.000 1.199 744 L CB -1.139 41.025 42.059 0.175 0.000 1.407 744 L HN 0.866 nan 8.230 nan 0.000 0.410 745 F N -0.267 119.798 119.950 0.191 0.000 2.123 745 F HA -0.038 4.489 4.527 0.000 0.000 0.289 745 F C 2.499 178.378 175.800 0.132 0.000 1.099 745 F CA 2.140 60.260 58.000 0.201 0.000 1.234 745 F CB 0.050 39.188 39.000 0.230 0.000 1.034 745 F HN 0.602 nan 8.300 nan 0.000 0.479 746 Q N 0.766 120.682 119.800 0.194 0.000 2.152 746 Q HA -0.264 4.076 4.340 0.000 0.000 0.206 746 Q C 1.799 177.775 176.000 -0.040 0.000 0.985 746 Q CA 2.244 58.071 55.803 0.039 0.000 0.863 746 Q CB -0.213 28.572 28.738 0.078 0.000 0.904 746 Q HN 0.456 nan 8.270 nan 0.000 0.422 747 E N 0.293 120.496 120.200 0.005 0.000 2.110 747 E HA -0.115 4.235 4.350 0.000 0.000 0.193 747 E C 1.772 178.329 176.600 -0.071 0.000 0.988 747 E CA 1.332 57.706 56.400 -0.044 0.000 0.804 747 E CB -0.406 29.294 29.700 0.000 0.000 0.745 747 E HN 0.476 nan 8.360 nan 0.000 0.458 748 A N 0.925 123.755 122.820 0.017 0.000 1.897 748 A HA -0.038 4.282 4.320 0.000 0.000 0.215 748 A C 2.668 180.232 177.584 -0.034 0.000 1.181 748 A CA 1.803 53.908 52.037 0.114 0.000 0.620 748 A CB -1.248 17.846 19.000 0.157 0.000 0.821 748 A HN 0.301 nan 8.150 nan 0.000 0.443 749 L N -2.179 118.925 121.223 -0.198 0.000 2.129 749 L HA -0.066 4.274 4.340 0.000 0.000 0.212 749 L C 3.033 179.767 176.870 -0.227 0.000 1.087 749 L CA 3.080 57.767 54.840 -0.256 0.000 0.757 749 L CB -2.736 39.158 42.059 -0.275 0.000 0.896 749 L HN 0.985 nan 8.230 nan 0.000 0.434 750 W N -0.840 120.324 121.300 -0.227 0.000 2.341 750 W HA -0.248 4.412 4.660 0.000 0.000 0.283 750 W C 2.238 178.606 176.519 -0.251 0.000 1.215 750 W CA 1.601 58.789 57.345 -0.263 0.000 1.211 750 W CB -1.134 28.124 29.460 -0.336 0.000 1.131 750 W HN 0.774 nan 8.180 nan 0.000 0.552 751 H N -1.636 117.398 119.070 -0.060 0.000 2.544 751 H HA 0.206 4.762 4.556 0.000 0.000 0.269 751 H C 0.894 176.137 175.328 -0.141 0.000 0.970 751 H CA 0.638 56.682 56.048 -0.006 0.000 1.219 751 H CB 0.032 29.894 29.762 0.167 0.000 1.421 751 H HN 0.119 nan 8.280 nan 0.000 0.555 752 V N 5.006 124.704 119.914 -0.360 0.000 2.485 752 V HA 0.004 4.124 4.120 0.000 0.000 0.287 752 V C -1.490 174.366 176.094 -0.397 0.000 1.022 752 V CA -1.197 60.593 62.300 -0.850 0.000 1.067 752 V CB 0.572 31.740 31.823 -1.092 0.000 0.967 752 V HN 0.223 nan 8.190 nan 0.000 0.479 753 P HA 0.270 nan 4.420 nan 0.000 0.286 753 P C 0.871 178.097 177.300 -0.123 0.000 1.293 753 P CA 0.293 63.348 63.100 -0.075 0.000 0.770 753 P CB 0.727 32.469 31.700 0.070 0.000 1.206 754 E N -0.697 119.446 120.200 -0.095 0.000 2.051 754 E HA -0.187 4.163 4.350 0.000 0.000 0.192 754 E C 1.257 177.627 176.600 -0.384 0.000 0.991 754 E CA 1.446 57.693 56.400 -0.255 0.000 0.799 754 E CB -1.213 28.308 29.700 -0.297 0.000 0.748 754 E HN 0.607 nan 8.360 nan 0.000 0.449 755 H N -0.632 118.433 119.070 -0.009 0.000 2.507 755 H HA 0.632 5.188 4.556 0.000 0.000 0.281 755 H C 0.041 175.381 175.328 0.020 0.000 1.160 755 H CA 0.035 56.085 56.048 0.002 0.000 0.981 755 H CB -0.142 29.627 29.762 0.010 0.000 1.665 755 H HN 0.492 nan 8.280 nan 0.000 0.554 756 A N 1.299 124.144 122.820 0.041 0.000 2.425 756 A HA 0.317 4.637 4.320 0.000 0.000 0.249 756 A C 0.498 178.137 177.584 0.091 0.000 1.084 756 A CA -0.265 51.814 52.037 0.069 0.000 0.781 756 A CB 0.506 19.415 19.000 -0.151 0.000 1.019 756 A HN 0.187 nan 8.150 nan 0.000 0.490 757 V N 3.133 123.145 119.914 0.164 0.000 2.439 757 V HA 0.421 4.541 4.120 0.000 0.000 0.282 757 V C -0.166 176.052 176.094 0.207 0.000 1.039 757 V CA -0.265 62.122 62.300 0.145 0.000 0.913 757 V CB 1.268 33.171 31.823 0.134 0.000 0.983 757 V HN 0.610 nan 8.190 nan 0.000 0.460 758 V N 6.507 126.514 119.914 0.155 0.000 2.531 758 V HA 0.490 4.610 4.120 0.000 0.000 0.301 758 V C -0.465 175.715 176.094 0.143 0.000 1.034 758 V CA -0.517 61.900 62.300 0.195 0.000 0.865 758 V CB 1.821 33.718 31.823 0.123 0.000 0.995 758 V HN 0.645 nan 8.190 nan 0.000 0.424 759 L N 3.639 124.956 121.223 0.157 0.000 2.298 759 L HA 0.627 4.967 4.340 0.000 0.000 0.284 759 L C 0.706 177.603 176.870 0.044 0.000 1.013 759 L CA -0.289 54.577 54.840 0.044 0.000 0.824 759 L CB 1.548 43.550 42.059 -0.096 0.000 1.221 759 L HN 0.871 nan 8.230 nan 0.000 0.418 760 E N 5.084 125.322 120.200 0.063 0.000 2.104 760 E HA 0.365 4.715 4.350 0.000 0.000 0.278 760 E C -0.352 176.281 176.600 0.054 0.000 1.127 760 E CA -0.327 56.121 56.400 0.080 0.000 0.897 760 E CB 0.207 29.954 29.700 0.077 0.000 1.043 760 E HN 0.545 nan 8.360 nan 0.000 0.410 761 I N 2.212 122.806 120.570 0.041 0.000 2.269 761 I HA 0.566 4.736 4.170 0.000 0.000 0.293 761 I C 0.412 176.570 176.117 0.067 0.000 1.106 761 I CA 0.337 61.647 61.300 0.018 0.000 1.248 761 I CB 0.795 38.777 38.000 -0.030 0.000 1.444 761 I HN 0.731 nan 8.210 nan 0.000 0.497 762 A N 7.236 130.102 122.820 0.078 0.000 2.590 762 A HA 0.579 4.899 4.320 0.000 0.000 0.294 762 A C -2.418 175.245 177.584 0.132 0.000 1.046 762 A CA -0.893 51.205 52.037 0.102 0.000 0.684 762 A CB 0.908 19.972 19.000 0.107 0.000 1.279 762 A HN 0.321 nan 8.150 nan 0.000 0.415 763 P HA -0.051 nan 4.420 nan 0.000 0.222 763 P C 0.229 177.816 177.300 0.478 0.000 1.147 763 P CA 1.734 64.969 63.100 0.225 0.000 0.790 763 P CB -0.027 31.734 31.700 0.102 0.000 0.780 764 H N -1.150 118.086 119.070 0.276 0.000 2.930 764 H HA 0.625 5.181 4.556 0.000 0.000 0.371 764 H C -0.944 174.449 175.328 0.109 0.000 1.169 764 H CA -0.819 55.346 56.048 0.194 0.000 1.157 764 H CB 1.398 31.274 29.762 0.190 0.000 1.789 764 H HN -0.185 nan 8.280 nan 0.000 0.547 765 A N 4.473 126.871 122.820 -0.704 0.000 3.118 765 A HA 0.457 4.777 4.320 0.000 0.000 0.256 765 A C 1.836 179.163 177.584 -0.429 0.000 1.667 765 A CA 0.398 52.197 52.037 -0.398 0.000 1.338 765 A CB -1.632 17.242 19.000 -0.211 0.000 1.127 765 A HN 0.848 nan 8.150 nan 0.000 0.634 766 L N 0.079 121.181 121.223 -0.203 0.000 2.012 766 L HA -0.014 4.326 4.340 0.000 0.000 0.210 766 L C 2.685 179.538 176.870 -0.028 0.000 1.073 766 L CA 2.785 57.636 54.840 0.018 0.000 0.748 766 L CB -1.830 40.301 42.059 0.121 0.000 0.891 766 L HN 1.068 nan 8.230 nan 0.000 0.431 767 L N -1.685 119.511 121.223 -0.045 0.000 2.650 767 L HA 0.047 4.387 4.340 0.000 0.000 0.235 767 L C 2.423 179.305 176.870 0.021 0.000 1.149 767 L CA 1.301 56.122 54.840 -0.033 0.000 0.887 767 L CB -1.281 40.751 42.059 -0.046 0.000 1.021 767 L HN 0.684 nan 8.230 nan 0.000 0.441 768 Q N 0.331 120.133 119.800 0.003 0.000 2.050 768 Q HA -0.168 4.172 4.340 0.000 0.000 0.202 768 Q C 2.648 178.666 176.000 0.030 0.000 0.980 768 Q CA 1.801 57.618 55.803 0.023 0.000 0.840 768 Q CB -0.622 28.124 28.738 0.014 0.000 0.898 768 Q HN 0.800 nan 8.270 nan 0.000 0.424 769 A N 0.544 123.378 122.820 0.022 0.000 1.849 769 A HA -0.186 4.134 4.320 0.000 0.000 0.217 769 A C 2.452 180.055 177.584 0.032 0.000 1.202 769 A CA 2.200 54.252 52.037 0.025 0.000 0.629 769 A CB -0.999 18.014 19.000 0.022 0.000 0.834 769 A HN 0.223 nan 8.150 nan 0.000 0.447 770 V N 0.032 119.968 119.914 0.037 0.000 2.407 770 V HA -0.261 3.859 4.120 0.000 0.000 0.248 770 V C 3.075 179.218 176.094 0.082 0.000 1.055 770 V CA 2.164 64.500 62.300 0.060 0.000 1.049 770 V CB -1.434 30.428 31.823 0.065 0.000 0.662 770 V HN 0.676 nan 8.190 nan 0.000 0.455 771 L N 0.227 121.505 121.223 0.093 0.000 2.017 771 L HA -0.075 4.265 4.340 0.000 0.000 0.208 771 L C 2.832 179.722 176.870 0.032 0.000 1.073 771 L CA 3.093 57.984 54.840 0.084 0.000 0.745 771 L CB -2.009 40.110 42.059 0.100 0.000 0.894 771 L HN 0.511 nan 8.230 nan 0.000 0.432 772 K N -0.022 120.395 120.400 0.029 0.000 2.057 772 K HA -0.069 4.251 4.320 0.000 0.000 0.206 772 K C 2.614 179.216 176.600 0.005 0.000 1.050 772 K CA 2.670 58.965 56.287 0.012 0.000 0.935 772 K CB -1.468 31.042 32.500 0.017 0.000 0.715 772 K HN 0.886 nan 8.250 nan 0.000 0.439 773 R N 0.332 120.840 120.500 0.014 0.000 2.081 773 R HA 0.061 4.401 4.340 0.000 0.000 0.235 773 R C 2.608 178.908 176.300 0.001 0.000 1.131 773 R CA 1.877 57.983 56.100 0.010 0.000 0.960 773 R CB -1.421 28.891 30.300 0.020 0.000 0.856 773 R HN 0.725 nan 8.270 nan 0.000 0.436 774 G N -1.043 107.759 108.800 0.003 0.000 3.337 774 G HA2 0.431 4.391 3.960 0.000 0.000 0.246 774 G HA3 0.431 4.391 3.960 0.000 0.000 0.246 774 G C -0.176 174.691 174.900 -0.054 0.000 1.131 774 G CA 0.145 45.236 45.100 -0.016 0.000 0.773 774 G HN 0.324 nan 8.290 nan 0.000 0.544 775 L N -0.268 120.921 121.223 -0.056 0.000 2.313 775 L HA 0.570 4.910 4.340 0.000 0.000 0.268 775 L C -0.112 176.705 176.870 -0.089 0.000 1.010 775 L CA -1.391 53.393 54.840 -0.093 0.000 0.814 775 L CB 1.486 43.487 42.059 -0.096 0.000 1.304 775 L HN 0.114 nan 8.230 nan 0.000 0.441 776 K N 2.358 122.688 120.400 -0.117 0.000 2.383 776 K HA 0.215 4.535 4.320 0.000 0.000 0.286 776 K C -1.554 174.982 176.600 -0.106 0.000 1.051 776 K CA -1.381 54.838 56.287 -0.115 0.000 0.974 776 K CB 0.291 32.703 32.500 -0.146 0.000 0.968 776 K HN 0.333 nan 8.250 nan 0.000 0.475 777 P HA -0.219 nan 4.420 nan 0.000 0.222 777 P C 0.295 177.559 177.300 -0.061 0.000 1.142 777 P CA 1.123 64.190 63.100 -0.056 0.000 0.788 777 P CB 0.087 31.763 31.700 -0.039 0.000 0.767 778 S N -2.049 113.584 115.700 -0.110 0.000 2.474 778 S HA -0.075 4.395 4.470 0.000 0.000 0.235 778 S C 1.153 175.699 174.600 -0.090 0.000 0.997 778 S CA 0.196 58.314 58.200 -0.137 0.000 0.949 778 S CB -1.434 61.531 63.200 -0.393 0.000 0.766 778 S HN 0.118 nan 8.310 nan 0.000 0.517 779 C N 2.574 121.820 119.300 -0.090 0.000 2.605 779 C HA 0.563 5.023 4.460 0.000 0.000 0.404 779 C C 0.893 175.876 174.990 -0.011 0.000 1.284 779 C CA -0.485 58.501 59.018 -0.053 0.000 2.199 779 C CB 0.391 28.078 27.740 -0.087 0.000 2.647 779 C HN 0.428 nan 8.230 nan 0.000 0.604 780 T N 3.911 118.474 114.554 0.016 0.000 2.797 780 T HA 0.597 4.947 4.350 0.000 0.000 0.279 780 T C -0.457 174.261 174.700 0.030 0.000 0.991 780 T CA -0.101 62.014 62.100 0.025 0.000 0.979 780 T CB 0.586 69.474 68.868 0.034 0.000 0.943 780 T HN 0.429 nan 8.240 nan 0.000 0.444 781 I N 3.796 124.382 120.570 0.026 0.000 2.418 781 I HA 0.495 4.665 4.170 0.000 0.000 0.287 781 I C -0.663 175.471 176.117 0.029 0.000 1.008 781 I CA -0.795 60.526 61.300 0.036 0.000 1.104 781 I CB 1.577 39.598 38.000 0.035 0.000 1.264 781 I HN 0.447 nan 8.210 nan 0.000 0.438 782 I N 8.024 128.611 120.570 0.029 0.000 2.410 782 I HA 0.370 4.540 4.170 0.000 0.000 0.286 782 I C -2.428 173.707 176.117 0.030 0.000 1.009 782 I CA -1.935 59.364 61.300 -0.003 0.000 1.111 782 I CB 2.328 40.301 38.000 -0.045 0.000 1.262 782 I HN 0.254 nan 8.210 nan 0.000 0.443 783 P HA 0.277 nan 4.420 nan 0.000 0.282 783 P C 0.076 177.526 177.300 0.249 0.000 1.249 783 P CA -0.381 62.822 63.100 0.172 0.000 0.806 783 P CB 1.939 33.802 31.700 0.271 0.000 0.984 784 L N 0.829 122.228 121.223 0.293 0.000 2.470 784 L HA 0.306 4.646 4.340 0.000 0.000 0.219 784 L C 1.164 178.339 176.870 0.507 0.000 1.071 784 L CA 0.789 55.865 54.840 0.394 0.000 0.850 784 L CB -0.111 42.145 42.059 0.328 0.000 1.040 784 L HN 0.341 nan 8.230 nan 0.000 0.475 785 M N -0.173 119.625 119.600 0.329 0.000 2.484 785 M HA 0.472 4.952 4.480 0.000 0.000 0.289 785 M C -0.678 175.499 176.300 -0.204 0.000 1.206 785 M CA -0.321 55.033 55.300 0.090 0.000 0.892 785 M CB 2.317 35.011 32.600 0.156 0.000 1.712 785 M HN -0.211 nan 8.290 nan 0.000 0.462 786 K N 0.596 120.710 120.400 -0.477 0.000 2.345 786 K HA 0.778 5.098 4.320 0.000 0.000 0.255 786 K C -0.337 176.103 176.600 -0.267 0.000 0.934 786 K CA -0.710 55.361 56.287 -0.359 0.000 0.801 786 K CB 1.249 33.372 32.500 -0.629 0.000 1.137 786 K HN 0.786 nan 8.250 nan 0.000 0.424 787 K N 2.300 122.563 120.400 -0.228 0.000 2.453 787 K HA 0.212 4.532 4.320 0.000 0.000 0.280 787 K C 0.338 176.142 176.600 -1.326 0.000 1.045 787 K CA 0.820 56.221 56.287 -1.477 0.000 1.059 787 K CB -1.050 30.683 32.500 -1.278 0.000 0.901 787 K HN 0.981 nan 8.250 nan 0.000 0.475 788 D N -0.296 118.905 120.400 -1.999 0.000 3.076 788 D HA -0.159 4.481 4.640 0.000 0.000 0.218 788 D C 0.048 176.103 176.300 -0.409 0.000 1.156 788 D CA 0.883 54.370 54.000 -0.856 0.000 0.921 788 D CB -1.569 38.931 40.800 -0.499 0.000 1.113 788 D HN 0.931 nan 8.370 nan 0.000 0.418 789 H N 0.597 119.397 119.070 -0.450 0.000 2.897 789 H HA 0.196 4.752 4.556 0.000 0.000 0.347 789 H C 1.927 177.207 175.328 -0.080 0.000 1.068 789 H CA 1.809 57.720 56.048 -0.229 0.000 1.426 789 H CB 0.944 30.552 29.762 -0.257 0.000 1.410 789 H HN 0.333 nan 8.280 nan 0.000 0.597 790 R N 3.634 123.955 120.500 -0.298 0.000 2.133 790 R HA -0.192 4.148 4.340 0.000 0.000 0.245 790 R C 0.586 176.990 176.300 0.174 0.000 1.137 790 R CA 2.229 58.293 56.100 -0.059 0.000 0.947 790 R CB -0.607 29.615 30.300 -0.130 0.000 0.865 790 R HN 0.802 nan 8.270 nan 0.000 0.437 791 D N -1.917 118.758 120.400 0.458 0.000 2.319 791 D HA 0.177 4.817 4.640 0.000 0.000 0.237 791 D C -0.633 175.832 176.300 0.274 0.000 1.353 791 D CA -0.583 53.610 54.000 0.322 0.000 0.992 791 D CB 0.197 41.133 40.800 0.226 0.000 1.368 791 D HN 0.161 nan 8.370 nan 0.000 0.564 792 N N 2.356 121.159 118.700 0.171 0.000 2.453 792 N HA -0.098 4.642 4.740 0.000 0.000 0.183 792 N C 1.626 177.213 175.510 0.128 0.000 1.041 792 N CA 0.240 53.330 53.050 0.067 0.000 0.900 792 N CB 0.312 38.849 38.487 0.084 0.000 0.961 792 N HN 0.429 nan 8.380 nan 0.000 0.443 793 L N 1.885 123.178 121.223 0.116 0.000 2.017 793 L HA -0.110 4.230 4.340 0.000 0.000 0.208 793 L C 2.291 179.282 176.870 0.201 0.000 1.073 793 L CA 1.723 56.655 54.840 0.153 0.000 0.745 793 L CB -0.742 41.393 42.059 0.126 0.000 0.894 793 L HN 0.138 nan 8.230 nan 0.000 0.432 794 E N -1.308 118.997 120.200 0.175 0.000 2.070 794 E HA -0.325 4.025 4.350 0.000 0.000 0.197 794 E C 2.206 178.884 176.600 0.129 0.000 1.004 794 E CA 1.800 58.297 56.400 0.162 0.000 0.805 794 E CB -0.378 29.437 29.700 0.192 0.000 0.744 794 E HN 0.497 nan 8.360 nan 0.000 0.451 795 F N 0.148 120.052 119.950 -0.076 0.000 2.102 795 F HA -0.180 4.347 4.527 0.000 0.000 0.298 795 F C 1.987 177.762 175.800 -0.041 0.000 1.105 795 F CA 1.644 59.546 58.000 -0.164 0.000 1.239 795 F CB -0.461 38.242 39.000 -0.494 0.000 0.991 795 F HN 0.122 nan 8.300 nan 0.000 0.474 796 F N 0.842 120.825 119.950 0.055 0.000 2.069 796 F HA -0.229 4.298 4.527 0.000 0.000 0.298 796 F C 1.995 177.731 175.800 -0.105 0.000 1.113 796 F CA 1.827 59.809 58.000 -0.030 0.000 1.214 796 F CB -0.862 38.123 39.000 -0.025 0.000 0.978 796 F HN -0.047 nan 8.300 nan 0.000 0.474 797 L N 0.042 121.180 121.223 -0.142 0.000 2.012 797 L HA -0.272 4.068 4.340 0.000 0.000 0.210 797 L C 2.840 179.517 176.870 -0.323 0.000 1.073 797 L CA 1.381 56.088 54.840 -0.222 0.000 0.748 797 L CB -1.432 40.650 42.059 0.038 0.000 0.891 797 L HN 0.287 nan 8.230 nan 0.000 0.431 798 A N 0.464 123.142 122.820 -0.236 0.000 1.927 798 A HA -0.234 4.086 4.320 0.000 0.000 0.220 798 A C 2.389 179.650 177.584 -0.540 0.000 1.185 798 A CA 2.145 54.007 52.037 -0.291 0.000 0.639 798 A CB -1.407 17.485 19.000 -0.180 0.000 0.820 798 A HN 0.498 nan 8.150 nan 0.000 0.451 799 G N -0.256 108.220 108.800 -0.540 0.000 2.418 799 G HA2 -0.136 3.824 3.960 0.000 0.000 0.217 799 G HA3 -0.136 3.824 3.960 0.000 0.000 0.217 799 G C 1.327 175.934 174.900 -0.489 0.000 1.158 799 G CA 1.119 45.923 45.100 -0.493 0.000 0.771 799 G HN 0.387 nan 8.290 nan 0.000 0.545 800 I N 2.026 122.237 120.570 -0.599 0.000 2.315 800 I HA -0.041 4.129 4.170 0.000 0.000 0.248 800 I C 3.019 178.884 176.117 -0.419 0.000 1.117 800 I CA 0.919 61.933 61.300 -0.477 0.000 1.404 800 I CB -1.633 36.070 38.000 -0.495 0.000 1.071 800 I HN 0.205 nan 8.210 nan 0.000 0.419 801 G N 0.880 109.287 108.800 -0.656 0.000 2.440 801 G HA2 -0.266 3.694 3.960 0.000 0.000 0.218 801 G HA3 -0.266 3.694 3.960 0.000 0.000 0.218 801 G C 1.930 176.384 174.900 -0.742 0.000 1.154 801 G CA 0.488 44.971 45.100 -1.027 0.000 0.767 801 G HN 0.324 nan 8.290 nan 0.000 0.552 802 R N -0.419 119.715 120.500 -0.610 0.000 2.115 802 R HA 0.143 4.483 4.340 0.000 0.000 0.230 802 R C 2.608 178.839 176.300 -0.114 0.000 1.111 802 R CA 0.478 56.436 56.100 -0.237 0.000 0.976 802 R CB -0.362 29.834 30.300 -0.173 0.000 0.870 802 R HN 0.332 nan 8.270 nan 0.000 0.445 803 L N -0.565 120.579 121.223 -0.131 0.000 2.042 803 L HA -0.257 4.083 4.340 0.000 0.000 0.210 803 L C 2.486 179.362 176.870 0.009 0.000 1.076 803 L CA 1.567 56.380 54.840 -0.045 0.000 0.749 803 L CB -0.519 41.512 42.059 -0.046 0.000 0.893 803 L HN 0.250 nan 8.230 nan 0.000 0.432 804 H N 0.356 119.375 119.070 -0.085 0.000 2.290 804 H HA -0.166 4.390 4.556 -0.000 0.000 0.298 804 H C 2.081 177.414 175.328 0.008 0.000 1.087 804 H CA 1.742 57.773 56.048 -0.029 0.000 1.291 804 H CB -0.191 29.561 29.762 -0.018 0.000 1.369 804 H HN 0.143 nan 8.280 nan 0.000 0.492 805 L N 0.198 121.425 121.223 0.006 0.000 2.450 805 L HA -0.089 4.251 4.340 0.000 0.000 0.224 805 L C 1.315 178.158 176.870 -0.045 0.000 1.149 805 L CA 1.368 56.200 54.840 -0.014 0.000 0.816 805 L CB -0.395 41.733 42.059 0.114 0.000 0.932 805 L HN 0.370 nan 8.230 nan 0.000 0.449 806 S N -1.522 114.153 115.700 -0.040 0.000 2.575 806 S HA 0.382 4.852 4.470 0.000 0.000 0.237 806 S C 1.384 175.962 174.600 -0.036 0.000 0.975 806 S CA 0.172 58.357 58.200 -0.024 0.000 0.960 806 S CB 0.906 64.109 63.200 0.006 0.000 0.822 806 S HN 0.495 nan 8.310 nan 0.000 0.472 807 G N 1.617 110.368 108.800 -0.081 0.000 2.234 807 G HA2 -0.232 3.728 3.960 0.000 0.000 0.260 807 G HA3 -0.232 3.728 3.960 0.000 0.000 0.260 807 G C 0.062 174.946 174.900 -0.028 0.000 0.987 807 G CA 0.006 45.063 45.100 -0.072 0.000 0.625 807 G HN 0.503 nan 8.290 nan 0.000 0.532 808 I N 1.723 122.293 120.570 -0.000 0.000 2.496 808 I HA 0.235 4.405 4.170 0.000 0.000 0.285 808 I C 0.197 176.348 176.117 0.057 0.000 1.080 808 I CA -0.471 60.848 61.300 0.031 0.000 1.404 808 I CB 0.926 38.953 38.000 0.045 0.000 1.403 808 I HN 0.111 nan 8.210 nan 0.000 0.539 809 D N 5.812 126.247 120.400 0.058 0.000 2.339 809 D HA 0.510 5.150 4.640 0.000 0.000 0.241 809 D C -0.412 175.926 176.300 0.063 0.000 1.183 809 D CA 0.039 54.087 54.000 0.080 0.000 0.859 809 D CB 0.659 41.492 40.800 0.055 0.000 1.067 809 D HN 0.662 nan 8.370 nan 0.000 0.484 810 A N 3.987 126.846 122.820 0.065 0.000 2.569 810 A HA 0.270 4.590 4.320 0.000 0.000 0.282 810 A C -0.655 176.931 177.584 0.003 0.000 1.165 810 A CA -0.906 51.148 52.037 0.028 0.000 0.747 810 A CB 0.633 19.639 19.000 0.010 0.000 1.215 810 A HN 0.479 nan 8.150 nan 0.000 0.431 811 N N 3.701 122.407 118.700 0.010 0.000 2.401 811 N HA 0.261 5.001 4.740 0.000 0.000 0.255 811 N C -1.852 173.674 175.510 0.027 0.000 1.110 811 N CA -1.811 51.242 53.050 0.004 0.000 0.949 811 N CB 1.511 40.006 38.487 0.013 0.000 1.110 811 N HN 0.227 nan 8.380 nan 0.000 0.490 812 P HA -0.024 nan 4.420 nan 0.000 0.222 812 P C 0.758 178.183 177.300 0.207 0.000 1.147 812 P CA 0.685 63.852 63.100 0.112 0.000 0.790 812 P CB 0.415 32.210 31.700 0.159 0.000 0.780 813 N N 0.660 119.460 118.700 0.166 0.000 2.096 813 N HA -0.214 4.526 4.740 0.000 0.000 0.195 813 N C 1.758 177.373 175.510 0.175 0.000 1.017 813 N CA 1.892 55.057 53.050 0.192 0.000 0.870 813 N CB -1.209 37.337 38.487 0.098 0.000 1.024 813 N HN 0.105 nan 8.380 nan 0.000 0.434 814 A N 0.664 123.538 122.820 0.089 0.000 1.986 814 A HA -0.114 4.206 4.320 0.000 0.000 0.220 814 A C 2.201 179.776 177.584 -0.015 0.000 1.171 814 A CA 1.100 53.162 52.037 0.042 0.000 0.640 814 A CB -0.710 18.308 19.000 0.029 0.000 0.811 814 A HN 0.312 nan 8.150 nan 0.000 0.451 815 L N -2.237 118.918 121.223 -0.114 0.000 2.395 815 L HA 0.091 4.431 4.340 0.000 0.000 0.218 815 L C 0.167 176.683 176.870 -0.590 0.000 1.130 815 L CA 0.051 54.649 54.840 -0.404 0.000 0.826 815 L CB -0.233 41.429 42.059 -0.662 0.000 0.941 815 L HN 0.318 nan 8.230 nan 0.000 0.451 816 F N -1.198 118.787 119.950 0.057 0.000 2.575 816 F HA 0.489 5.016 4.527 -0.000 0.000 0.330 816 F C -1.952 173.872 175.800 0.041 0.000 1.056 816 F CA -2.869 55.161 58.000 0.050 0.000 0.964 816 F CB -0.068 38.961 39.000 0.047 0.000 1.258 816 F HN -0.382 nan 8.300 nan 0.000 0.484 817 P HA 0.083 nan 4.420 nan 0.000 0.266 817 P C -2.393 174.982 177.300 0.125 0.000 1.193 817 P CA -0.571 62.613 63.100 0.140 0.000 0.770 817 P CB -0.317 31.454 31.700 0.118 0.000 0.836 818 P HA 0.117 nan 4.420 nan 0.000 0.274 818 P C -1.054 176.280 177.300 0.056 0.000 1.246 818 P CA -0.379 62.762 63.100 0.068 0.000 0.795 818 P CB 0.342 32.072 31.700 0.050 0.000 1.006 819 V N 0.000 119.942 119.914 0.046 0.000 2.409 819 V HA 0.000 4.120 4.120 0.000 0.000 0.244 819 V CA 0.000 62.322 62.300 0.037 0.000 1.235 819 V CB 0.000 31.841 31.823 0.031 0.000 1.184 819 V HN 0.000 nan 8.190 nan 0.000 0.556