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 2f9p_1_D DATA FIRST_RESID 16 DATA SEQUENCE IVGGQEAPRS KWPWQVSLRV RYWMHFcGGS LIHPQWVLTA AHcVDLATLR DATA SEQUENCE VQLREQHLYY XXXQDQLLPV SRIIVHPQFY IIQTGADIAL LELEEPVNIS DATA SEQUENCE SRVHTVMLPP ASETFPPGMP cWVTGWGDVD NDXEPLPFPL KQVKVPIMEN DATA SEQUENCE HIcDAKYVRI IRDDMLcAGN SQRDScKGDS GGPLVcKVNG TWLQAGVVSW DATA SEQUENCE GEXGcQPNRP GIYTRVTYYL DWIHHYVP 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.129 176.117 0.020 0.000 1.063 16 I CA 0.000 61.305 61.300 0.008 0.000 1.566 16 I CB 0.000 37.981 38.000 -0.031 0.000 1.214 17 V N 4.065 123.989 119.914 0.016 0.000 2.427 17 V HA 0.687 4.807 4.120 0.001 0.000 0.286 17 V C 1.102 177.202 176.094 0.011 0.000 1.034 17 V CA 0.470 62.781 62.300 0.018 0.000 0.893 17 V CB 1.267 33.099 31.823 0.016 0.000 0.982 17 V HN 1.144 nan 8.190 nan 0.000 0.452 18 G N 3.438 112.248 108.800 0.016 0.000 2.153 18 G HA2 -0.146 3.814 3.960 0.001 0.000 0.252 18 G HA3 -0.146 3.814 3.960 0.001 0.000 0.252 18 G C 0.456 175.369 174.900 0.023 0.000 0.994 18 G CA 0.296 45.404 45.100 0.014 0.000 0.698 18 G HN 1.309 nan 8.290 nan 0.000 0.521 19 G N -1.170 107.649 108.800 0.032 0.000 2.857 19 G HA2 0.803 4.764 3.960 0.001 0.000 0.217 19 G HA3 0.803 4.764 3.960 0.001 0.000 0.217 19 G C -0.137 174.801 174.900 0.064 0.000 1.357 19 G CA 0.468 45.603 45.100 0.058 0.000 1.033 19 G HN 1.015 nan 8.290 nan 0.000 0.571 20 Q N -0.735 119.114 119.800 0.082 0.000 2.615 20 Q HA 0.407 4.747 4.340 0.001 0.000 0.298 20 Q C -1.158 174.870 176.000 0.046 0.000 1.023 20 Q CA -0.762 55.080 55.803 0.065 0.000 0.768 20 Q CB 1.501 30.287 28.738 0.080 0.000 1.500 20 Q HN 0.560 nan 8.270 nan 0.000 0.441 21 E N 0.273 120.490 120.200 0.027 0.000 2.384 21 E HA 0.388 4.738 4.350 0.001 0.000 0.266 21 E C -0.758 175.840 176.600 -0.003 0.000 1.012 21 E CA 0.006 56.405 56.400 -0.003 0.000 0.901 21 E CB 0.824 30.523 29.700 -0.001 0.000 0.967 21 E HN 0.592 nan 8.360 nan 0.000 0.435 22 A N 5.441 128.248 122.820 -0.023 0.000 2.340 22 A HA 0.403 4.723 4.320 0.001 0.000 0.268 22 A C -2.311 175.219 177.584 -0.090 0.000 1.100 22 A CA -1.363 50.677 52.037 0.005 0.000 0.803 22 A CB 0.377 19.452 19.000 0.126 0.000 1.043 22 A HN 0.497 nan 8.150 nan 0.000 0.488 23 P HA 0.207 nan 4.420 nan 0.000 0.272 23 P C 0.536 177.710 177.300 -0.211 0.000 1.223 23 P CA -0.327 62.670 63.100 -0.171 0.000 0.784 23 P CB 0.536 32.111 31.700 -0.208 0.000 0.923 24 R N 0.766 121.170 120.500 -0.160 0.000 2.159 24 R HA -0.105 4.235 4.340 0.001 0.000 0.237 24 R C 1.736 177.911 176.300 -0.208 0.000 1.131 24 R CA 1.899 57.908 56.100 -0.152 0.000 0.982 24 R CB -0.514 29.730 30.300 -0.093 0.000 0.868 24 R HN 0.580 nan 8.270 nan 0.000 0.453 25 S N -0.134 115.418 115.700 -0.246 0.000 2.593 25 S HA 0.101 4.571 4.470 0.001 0.000 0.217 25 S C 0.434 174.750 174.600 -0.473 0.000 0.966 25 S CA -0.028 58.002 58.200 -0.282 0.000 0.914 25 S CB 0.255 63.327 63.200 -0.214 0.000 0.776 25 S HN -0.049 nan 8.310 nan 0.000 0.523 26 K N 0.939 120.930 120.400 -0.682 0.000 2.095 26 K HA 0.238 4.558 4.320 0.001 0.000 0.252 26 K C -0.481 175.360 176.600 -1.265 0.000 0.977 26 K CA -0.752 54.765 56.287 -1.283 0.000 0.900 26 K CB 0.316 31.675 32.500 -1.902 0.000 1.060 26 K HN 0.540 nan 8.250 nan 0.000 0.449 27 W N 0.678 121.356 121.300 -1.038 0.000 6.111 27 W HA -0.123 4.537 4.660 0.000 0.000 0.409 27 W C -1.447 174.302 176.519 -1.284 0.000 1.586 27 W CA -0.472 55.986 57.345 -1.479 0.000 1.027 27 W CB -1.838 27.095 29.460 -0.878 0.000 2.784 27 W HN 0.526 nan 8.180 nan 0.000 1.485 28 P HA -0.169 nan 4.420 nan 0.000 0.231 28 P C 0.997 178.064 177.300 -0.387 0.000 1.158 28 P CA 2.073 64.796 63.100 -0.629 0.000 0.763 28 P CB -0.225 31.076 31.700 -0.665 0.000 0.805 29 W N -0.876 120.337 121.300 -0.146 0.000 3.220 29 W HA 0.445 5.105 4.660 0.000 0.000 0.328 29 W C 0.506 177.024 176.519 -0.001 0.000 1.205 29 W CA -0.779 56.526 57.345 -0.067 0.000 1.773 29 W CB -1.378 28.049 29.460 -0.055 0.000 1.086 29 W HN -0.179 nan 8.180 nan 0.000 0.622 30 Q N 3.123 122.966 119.800 0.072 0.000 2.311 30 Q HA 0.346 4.686 4.340 0.001 0.000 0.272 30 Q C -0.181 175.936 176.000 0.195 0.000 1.012 30 Q CA -0.070 55.809 55.803 0.127 0.000 0.891 30 Q CB 1.126 29.821 28.738 -0.072 0.000 1.201 30 Q HN 0.268 nan 8.270 nan 0.000 0.391 31 V N 0.622 120.678 119.914 0.237 0.000 3.074 31 V HA 0.877 4.997 4.120 0.001 0.000 0.314 31 V C -0.747 175.523 176.094 0.295 0.000 1.117 31 V CA -0.646 61.789 62.300 0.225 0.000 1.014 31 V CB 2.012 33.907 31.823 0.119 0.000 1.057 31 V HN 0.742 nan 8.190 nan 0.000 0.438 32 S N 2.346 118.124 115.700 0.131 0.000 2.482 32 S HA 0.756 5.227 4.470 0.001 0.000 0.303 32 S C -0.807 173.721 174.600 -0.120 0.000 1.091 32 S CA -0.755 57.464 58.200 0.033 0.000 1.057 32 S CB 0.938 63.915 63.200 -0.373 0.000 1.031 32 S HN 0.819 nan 8.310 nan 0.000 0.485 33 L N 4.930 125.955 121.223 -0.330 0.000 2.309 33 L HA 0.670 5.011 4.340 0.001 0.000 0.282 33 L C 0.176 176.769 176.870 -0.462 0.000 1.036 33 L CA -0.986 53.570 54.840 -0.474 0.000 0.806 33 L CB 1.053 42.588 42.059 -0.872 0.000 1.220 33 L HN 0.543 nan 8.230 nan 0.000 0.429 34 R N 2.332 122.854 120.500 0.037 0.000 2.670 34 R HA 0.669 5.009 4.340 0.001 0.000 0.289 34 R C -0.984 175.704 176.300 0.648 0.000 0.965 34 R CA -0.811 55.502 56.100 0.356 0.000 0.899 34 R CB 2.593 33.119 30.300 0.376 0.000 1.173 34 R HN 0.381 nan 8.270 nan 0.000 0.456 35 V N 1.803 122.018 119.914 0.503 0.000 2.769 35 V HA 0.470 4.590 4.120 0.001 0.000 0.312 35 V C -0.154 175.872 176.094 -0.115 0.000 1.061 35 V CA -1.129 61.281 62.300 0.183 0.000 0.931 35 V CB 2.140 33.848 31.823 -0.192 0.000 1.010 35 V HN 0.705 nan 8.190 nan 0.000 0.433 36 R N 4.683 124.950 120.500 -0.389 0.000 2.401 36 R HA 0.285 4.625 4.340 0.001 0.000 0.299 36 R C -0.358 175.628 176.300 -0.524 0.000 1.064 36 R CA -0.177 55.416 56.100 -0.846 0.000 1.000 36 R CB 0.237 29.990 30.300 -0.911 0.000 0.973 36 R HN 0.859 nan 8.270 nan 0.000 0.438 37 Y N 2.027 122.159 120.300 -0.280 0.000 3.214 37 Y HA -0.245 4.305 4.550 0.001 0.000 0.353 37 Y C -0.722 174.985 175.900 -0.322 0.000 1.261 37 Y CA -0.428 57.506 58.100 -0.277 0.000 1.469 37 Y CB -0.057 38.270 38.460 -0.223 0.000 1.250 37 Y HN 0.532 nan 8.280 nan 0.000 0.652 38 W N 4.276 125.605 121.300 0.050 0.000 2.598 38 W HA 0.250 4.910 4.660 0.001 0.000 0.396 38 W C 0.298 176.855 176.519 0.064 0.000 1.142 38 W CA -0.437 56.918 57.345 0.017 0.000 1.568 38 W CB 0.116 29.630 29.460 0.090 0.000 1.637 38 W HN 0.474 nan 8.180 nan 0.000 0.417 39 M N 3.666 123.198 119.600 -0.114 0.000 2.180 39 M HA 0.188 4.669 4.480 0.001 0.000 0.358 39 M C 0.238 176.689 176.300 0.252 0.000 1.233 39 M CA -0.668 54.597 55.300 -0.058 0.000 1.114 39 M CB 0.534 32.776 32.600 -0.596 0.000 1.594 39 M HN 0.398 nan 8.290 nan 0.000 0.467 40 H N 4.868 124.076 119.070 0.229 0.000 2.928 40 H HA 0.132 4.688 4.556 0.001 0.000 0.338 40 H C -0.397 175.014 175.328 0.139 0.000 1.047 40 H CA 1.083 57.150 56.048 0.032 0.000 1.435 40 H CB 0.386 30.048 29.762 -0.167 0.000 1.428 40 H HN 0.654 nan 8.280 nan 0.000 0.590 41 F N 0.467 120.071 119.950 -0.576 0.000 2.883 41 F HA 0.418 4.946 4.527 0.001 0.000 0.351 41 F C -0.500 175.032 175.800 -0.446 0.000 0.970 41 F CA -0.618 57.171 58.000 -0.352 0.000 1.130 41 F CB 0.110 39.014 39.000 -0.161 0.000 1.015 41 F HN 0.492 nan 8.300 nan 0.000 0.585 42 c N 0.473 118.306 118.600 -1.279 0.000 3.320 42 c HA 0.808 5.378 4.570 0.001 0.000 0.335 42 c C 0.522 174.325 174.090 -0.478 0.000 1.430 42 c CA -0.454 55.470 56.329 -0.674 0.000 1.271 42 c CB 1.213 43.415 42.510 -0.513 0.000 1.609 42 c HN 0.704 nan 8.230 nan 0.000 0.457 43 G N -0.478 108.268 108.800 -0.091 0.000 2.667 43 G HA2 0.853 4.814 3.960 0.001 0.000 0.310 43 G HA3 0.853 4.814 3.960 0.001 0.000 0.310 43 G C -0.424 174.476 174.900 -0.001 0.000 1.259 43 G CA 0.137 45.294 45.100 0.094 0.000 1.019 43 G HN 1.423 nan 8.290 nan 0.000 0.496 44 G N -1.485 107.354 108.800 0.066 0.000 2.548 44 G HA2 0.680 4.641 3.960 0.001 0.000 0.301 44 G HA3 0.680 4.641 3.960 0.001 0.000 0.301 44 G C -0.954 174.014 174.900 0.113 0.000 1.349 44 G CA 0.366 45.498 45.100 0.054 0.000 0.792 44 G HN 1.572 nan 8.290 nan 0.000 0.481 45 S N -1.309 114.463 115.700 0.120 0.000 2.546 45 S HA 0.652 5.123 4.470 0.001 0.000 0.274 45 S C -1.300 173.401 174.600 0.169 0.000 1.121 45 S CA -0.693 57.610 58.200 0.172 0.000 0.887 45 S CB 1.964 65.232 63.200 0.113 0.000 1.094 45 S HN 1.240 nan 8.310 nan 0.000 0.474 46 L N 3.190 124.545 121.223 0.220 0.000 2.283 46 L HA 0.511 4.851 4.340 0.001 0.000 0.287 46 L C 0.524 177.512 176.870 0.196 0.000 1.073 46 L CA -0.337 54.628 54.840 0.209 0.000 0.822 46 L CB 0.083 42.267 42.059 0.210 0.000 1.186 46 L HN 0.834 nan 8.230 nan 0.000 0.436 47 I N 1.471 122.165 120.570 0.205 0.000 3.956 47 I HA 0.339 4.510 4.170 0.001 0.000 0.333 47 I C 0.117 176.394 176.117 0.267 0.000 1.302 47 I CA -0.097 61.310 61.300 0.178 0.000 1.122 47 I CB -0.119 37.960 38.000 0.132 0.000 1.013 47 I HN 0.582 nan 8.210 nan 0.000 0.405 48 H N 0.822 120.012 119.070 0.201 0.000 3.094 48 H HA 0.239 4.795 4.556 0.001 0.000 0.335 48 H C -2.760 172.704 175.328 0.227 0.000 1.254 48 H CA -0.845 55.337 56.048 0.222 0.000 1.240 48 H CB 2.140 32.068 29.762 0.276 0.000 1.936 48 H HN -0.312 nan 8.280 nan 0.000 0.536 49 P HA -0.144 nan 4.420 nan 0.000 0.217 49 P C 0.868 178.252 177.300 0.139 0.000 1.148 49 P CA 1.579 64.658 63.100 -0.035 0.000 0.834 49 P CB 0.278 31.875 31.700 -0.172 0.000 0.783 50 Q N -3.309 116.743 119.800 0.419 0.000 2.194 50 Q HA 0.089 4.429 4.340 0.001 0.000 0.214 50 Q C -0.709 175.253 176.000 -0.063 0.000 0.838 50 Q CA -0.176 55.725 55.803 0.163 0.000 0.972 50 Q CB 0.371 29.166 28.738 0.096 0.000 1.131 50 Q HN 0.183 nan 8.270 nan 0.000 0.498 51 W N -0.323 121.114 121.300 0.227 0.000 2.819 51 W HA 0.544 5.204 4.660 0.001 0.000 0.337 51 W C -0.922 175.655 176.519 0.096 0.000 1.077 51 W CA -0.646 56.763 57.345 0.107 0.000 1.226 51 W CB 1.429 30.917 29.460 0.046 0.000 1.419 51 W HN -0.366 nan 8.180 nan 0.000 0.502 52 V N 4.104 124.198 119.914 0.299 0.000 2.540 52 V HA 0.443 4.563 4.120 0.001 0.000 0.302 52 V C -0.836 175.374 176.094 0.194 0.000 1.035 52 V CA -1.077 61.341 62.300 0.198 0.000 0.873 52 V CB 1.485 33.373 31.823 0.107 0.000 0.992 52 V HN 0.381 nan 8.190 nan 0.000 0.428 53 L N 4.377 125.691 121.223 0.152 0.000 2.309 53 L HA 0.887 5.228 4.340 0.001 0.000 0.282 53 L C 0.009 176.926 176.870 0.078 0.000 1.036 53 L CA 1.070 55.986 54.840 0.126 0.000 0.806 53 L CB 1.770 43.893 42.059 0.108 0.000 1.220 53 L HN 0.881 nan 8.230 nan 0.000 0.429 54 T N 2.718 117.303 114.554 0.051 0.000 2.626 54 T HA 0.810 5.160 4.350 0.001 0.000 0.299 54 T C -1.510 173.151 174.700 -0.066 0.000 1.181 54 T CA -0.022 62.070 62.100 -0.013 0.000 1.053 54 T CB 0.914 69.759 68.868 -0.038 0.000 1.566 54 T HN 0.903 nan 8.240 nan 0.000 0.486 55 A N 0.381 123.104 122.820 -0.161 0.000 2.306 55 A HA 0.773 5.094 4.320 0.001 0.000 0.314 55 A C 1.382 178.749 177.584 -0.362 0.000 1.164 55 A CA 0.213 52.093 52.037 -0.261 0.000 0.822 55 A CB 0.631 19.414 19.000 -0.363 0.000 1.130 55 A HN 1.204 nan 8.150 nan 0.000 0.496 56 A N 1.053 123.601 122.820 -0.453 0.000 1.933 56 A HA -0.156 4.164 4.320 0.001 0.000 0.218 56 A C 1.759 178.932 177.584 -0.685 0.000 1.175 56 A CA 1.807 53.462 52.037 -0.636 0.000 0.628 56 A CB -1.014 17.354 19.000 -1.053 0.000 0.814 56 A HN 1.084 nan 8.150 nan 0.000 0.444 57 H N -2.035 116.681 119.070 -0.590 0.000 2.546 57 H HA -0.042 4.515 4.556 0.001 0.000 0.277 57 H C 1.799 177.100 175.328 -0.045 0.000 1.004 57 H CA 1.240 57.155 56.048 -0.221 0.000 1.231 57 H CB -0.644 29.108 29.762 -0.016 0.000 1.382 57 H HN 0.428 nan 8.280 nan 0.000 0.580 58 c N 1.411 119.762 118.600 -0.414 0.000 2.475 58 c HA 0.103 4.674 4.570 0.001 0.000 0.279 58 c C 1.536 175.687 174.090 0.102 0.000 1.322 58 c CA 0.392 56.676 56.329 -0.074 0.000 1.734 58 c CB -0.335 42.115 42.510 -0.099 0.000 2.005 58 c HN 0.532 nan 8.230 nan 0.000 0.495 59 V N -1.181 118.733 119.914 0.001 0.000 3.019 59 V HA 0.505 4.625 4.120 0.001 0.000 0.317 59 V C -0.485 175.612 176.094 0.004 0.000 1.094 59 V CA -0.914 61.401 62.300 0.024 0.000 1.000 59 V CB 0.908 32.761 31.823 0.049 0.000 1.060 59 V HN 0.175 nan 8.190 nan 0.000 0.443 60 D N 1.333 121.733 120.400 -0.000 0.000 2.982 60 D HA -0.110 4.530 4.640 0.001 0.000 0.222 60 D C 0.855 177.168 176.300 0.023 0.000 1.124 60 D CA 0.297 54.302 54.000 0.009 0.000 0.810 60 D CB 0.597 41.399 40.800 0.003 0.000 1.152 60 D HN 0.514 nan 8.370 nan 0.000 0.538 61 L N 4.467 125.705 121.223 0.025 0.000 2.187 61 L HA -0.111 4.229 4.340 0.001 0.000 0.213 61 L C 2.491 179.396 176.870 0.059 0.000 1.100 61 L CA 1.857 56.717 54.840 0.033 0.000 0.765 61 L CB -1.151 40.916 42.059 0.014 0.000 0.904 61 L HN 0.661 nan 8.230 nan 0.000 0.437 62 A N -1.211 121.647 122.820 0.064 0.000 2.121 62 A HA -0.129 4.191 4.320 0.001 0.000 0.218 62 A C 2.099 179.800 177.584 0.195 0.000 1.154 62 A CA 1.610 53.709 52.037 0.104 0.000 0.679 62 A CB -0.831 18.213 19.000 0.074 0.000 0.795 62 A HN 0.509 nan 8.150 nan 0.000 0.458 63 T N -3.044 111.601 114.554 0.151 0.000 3.122 63 T HA 0.460 4.810 4.350 0.001 0.000 0.250 63 T C 0.014 174.903 174.700 0.315 0.000 1.067 63 T CA -0.064 62.136 62.100 0.166 0.000 0.966 63 T CB -0.312 68.564 68.868 0.014 0.000 1.002 63 T HN 0.254 nan 8.240 nan 0.000 0.542 64 L N 0.885 122.293 121.223 0.308 0.000 2.381 64 L HA 0.808 5.149 4.340 0.001 0.000 0.268 64 L C -1.202 175.737 176.870 0.114 0.000 0.997 64 L CA -0.861 54.152 54.840 0.287 0.000 0.818 64 L CB 1.938 44.099 42.059 0.170 0.000 1.310 64 L HN -0.087 nan 8.230 nan 0.000 0.416 65 R N 2.881 123.410 120.500 0.050 0.000 2.774 65 R HA 0.770 5.110 4.340 0.001 0.000 0.272 65 R C -1.684 174.554 176.300 -0.102 0.000 1.000 65 R CA -0.826 55.150 56.100 -0.208 0.000 0.906 65 R CB 2.228 32.125 30.300 -0.673 0.000 1.227 65 R HN 0.502 nan 8.270 nan 0.000 0.468 66 V N 1.713 121.546 119.914 -0.135 0.000 2.604 66 V HA 0.336 4.456 4.120 0.001 0.000 0.305 66 V C -0.616 175.417 176.094 -0.102 0.000 1.043 66 V CA -0.733 61.511 62.300 -0.092 0.000 0.888 66 V CB 1.985 33.772 31.823 -0.061 0.000 0.995 66 V HN 0.602 nan 8.190 nan 0.000 0.429 67 Q N 3.836 123.587 119.800 -0.082 0.000 2.325 67 Q HA 0.609 4.950 4.340 0.001 0.000 0.270 67 Q C -1.208 174.781 176.000 -0.019 0.000 1.020 67 Q CA -0.278 55.478 55.803 -0.078 0.000 0.785 67 Q CB 1.575 30.233 28.738 -0.133 0.000 1.259 67 Q HN 0.683 nan 8.270 nan 0.000 0.452 68 L N 2.136 123.361 121.223 0.002 0.000 2.479 68 L HA 0.421 4.761 4.340 0.001 0.000 0.248 68 L C 0.811 177.727 176.870 0.077 0.000 1.205 68 L CA -0.832 54.035 54.840 0.046 0.000 0.817 68 L CB 0.316 42.395 42.059 0.034 0.000 1.162 68 L HN 0.660 nan 8.230 nan 0.000 0.486 69 R N 1.503 122.061 120.500 0.097 0.000 2.486 69 R HA -0.070 4.271 4.340 0.001 0.000 0.304 69 R C -0.771 175.599 176.300 0.116 0.000 0.913 69 R CA 0.749 56.924 56.100 0.125 0.000 1.124 69 R CB 0.003 30.312 30.300 0.016 0.000 0.891 69 R HN 0.569 nan 8.270 nan 0.000 0.410 70 E N 2.653 122.979 120.200 0.209 0.000 2.317 70 E HA 0.018 4.368 4.350 0.001 0.000 0.270 70 E C -0.182 176.557 176.600 0.233 0.000 0.885 70 E CA -0.698 55.801 56.400 0.166 0.000 0.760 70 E CB 1.988 31.757 29.700 0.115 0.000 1.227 70 E HN 0.486 nan 8.360 nan 0.000 0.434 71 Q N 0.602 120.475 119.800 0.120 0.000 2.096 71 Q HA -0.021 4.319 4.340 0.001 0.000 0.197 71 Q C -0.329 175.614 176.000 -0.095 0.000 0.964 71 Q CA 1.597 57.381 55.803 -0.032 0.000 0.838 71 Q CB 0.249 28.911 28.738 -0.128 0.000 0.906 71 Q HN 0.454 nan 8.270 nan 0.000 0.444 72 H N -0.870 118.362 119.070 0.270 0.000 2.489 72 H HA 0.370 4.926 4.556 0.001 0.000 0.343 72 H C -1.384 174.092 175.328 0.246 0.000 1.086 72 H CA -1.014 55.238 56.048 0.339 0.000 1.198 72 H CB 1.315 31.245 29.762 0.281 0.000 1.490 72 H HN 0.084 nan 8.280 nan 0.000 0.504 73 L N 3.690 124.995 121.223 0.137 0.000 2.453 73 L HA -0.053 4.287 4.340 0.001 0.000 0.272 73 L C -0.134 176.510 176.870 -0.377 0.000 1.182 73 L CA 0.826 55.316 54.840 -0.584 0.000 0.858 73 L CB -0.559 40.761 42.059 -1.231 0.000 1.120 73 L HN 0.823 nan 8.230 nan 0.000 0.474 74 Y N 0.823 121.037 120.300 -0.143 0.000 3.297 74 Y HA -0.386 4.165 4.550 0.001 0.000 0.442 74 Y C 0.507 176.267 175.900 -0.234 0.000 1.265 74 Y CA 1.140 59.117 58.100 -0.205 0.000 2.337 74 Y CB -2.502 35.756 38.460 -0.337 0.000 0.876 74 Y HN 0.501 nan 8.280 nan 0.000 0.487 80 D N 1.857 122.292 120.400 0.059 0.000 2.449 80 D HA 0.020 4.661 4.640 0.001 0.000 0.236 80 D C 0.193 176.493 176.300 0.000 0.000 1.149 80 D CA 0.903 54.914 54.000 0.018 0.000 0.878 80 D CB 0.648 41.468 40.800 0.034 0.000 1.198 80 D HN 0.164 nan 8.370 nan 0.000 0.446 81 Q N 1.221 121.002 119.800 -0.032 0.000 3.662 81 Q HA 0.243 4.583 4.340 0.001 0.000 0.237 81 Q C -0.719 175.227 176.000 -0.090 0.000 0.895 81 Q CA -0.289 55.487 55.803 -0.045 0.000 0.767 81 Q CB 0.750 29.474 28.738 -0.024 0.000 1.469 81 Q HN 0.306 nan 8.270 nan 0.000 0.424 82 L N 1.916 123.049 121.223 -0.149 0.000 2.490 82 L HA 0.210 4.550 4.340 0.001 0.000 0.274 82 L C -0.206 176.534 176.870 -0.216 0.000 1.201 82 L CA 0.337 55.031 54.840 -0.243 0.000 0.869 82 L CB 0.229 42.010 42.059 -0.462 0.000 1.123 82 L HN 0.340 nan 8.230 nan 0.000 0.484 83 L N 4.688 125.792 121.223 -0.199 0.000 2.333 83 L HA 0.477 4.817 4.340 0.001 0.000 0.280 83 L C -2.283 174.484 176.870 -0.173 0.000 1.004 83 L CA -2.022 52.726 54.840 -0.153 0.000 0.820 83 L CB 1.935 43.934 42.059 -0.100 0.000 1.247 83 L HN 0.337 nan 8.230 nan 0.000 0.416 84 P HA 0.174 nan 4.420 nan 0.000 0.274 84 P C -0.799 176.439 177.300 -0.104 0.000 1.246 84 P CA -0.358 62.662 63.100 -0.134 0.000 0.795 84 P CB 1.037 32.675 31.700 -0.103 0.000 1.006 85 V N 1.015 120.880 119.914 -0.083 0.000 2.547 85 V HA 0.219 4.339 4.120 0.001 0.000 0.299 85 V C 1.363 177.406 176.094 -0.085 0.000 1.040 85 V CA 0.295 62.544 62.300 -0.085 0.000 0.913 85 V CB 1.364 33.154 31.823 -0.055 0.000 0.992 85 V HN 0.655 nan 8.190 nan 0.000 0.449 86 S N 4.000 119.626 115.700 -0.123 0.000 2.441 86 S HA 0.238 4.709 4.470 0.001 0.000 0.224 86 S C 0.749 175.288 174.600 -0.102 0.000 1.043 86 S CA 0.364 58.495 58.200 -0.116 0.000 0.948 86 S CB 0.101 63.207 63.200 -0.157 0.000 0.810 86 S HN 0.728 nan 8.310 nan 0.000 0.504 87 R N -0.343 120.077 120.500 -0.133 0.000 2.629 87 R HA 0.540 4.881 4.340 0.001 0.000 0.266 87 R C -2.173 174.084 176.300 -0.072 0.000 1.051 87 R CA -0.543 55.504 56.100 -0.089 0.000 0.895 87 R CB 1.147 31.393 30.300 -0.090 0.000 1.246 87 R HN 0.292 nan 8.270 nan 0.000 0.459 88 I N 5.200 125.758 120.570 -0.021 0.000 2.406 88 I HA 0.416 4.587 4.170 0.001 0.000 0.290 88 I C -0.526 175.601 176.117 0.018 0.000 0.999 88 I CA -0.769 60.536 61.300 0.008 0.000 1.124 88 I CB 1.943 39.957 38.000 0.022 0.000 1.289 88 I HN 0.451 nan 8.210 nan 0.000 0.441 89 I N 7.026 127.611 120.570 0.026 0.000 2.411 89 I HA 0.377 4.548 4.170 0.001 0.000 0.284 89 I C -0.633 175.588 176.117 0.174 0.000 1.012 89 I CA -0.781 60.521 61.300 0.004 0.000 1.119 89 I CB 1.825 39.632 38.000 -0.321 0.000 1.261 89 I HN 0.154 nan 8.210 nan 0.000 0.448 90 V N 4.847 124.873 119.914 0.186 0.000 2.435 90 V HA 0.250 4.370 4.120 0.001 0.000 0.290 90 V C 0.385 176.593 176.094 0.190 0.000 1.030 90 V CA -0.782 61.618 62.300 0.167 0.000 0.881 90 V CB 1.488 33.369 31.823 0.097 0.000 0.983 90 V HN 0.616 nan 8.190 nan 0.000 0.445 91 H N 8.144 127.111 119.070 -0.172 0.000 3.125 91 H HA 0.026 4.582 4.556 0.001 0.000 0.310 91 H C -1.486 173.803 175.328 -0.065 0.000 0.980 91 H CA -1.038 54.722 56.048 -0.480 0.000 1.422 91 H CB 1.599 30.795 29.762 -0.942 0.000 1.432 91 H HN 0.411 nan 8.280 nan 0.000 0.577 92 P HA -0.122 nan 4.420 nan 0.000 0.228 92 P C 0.938 178.405 177.300 0.278 0.000 1.151 92 P CA 0.800 64.005 63.100 0.175 0.000 0.770 92 P CB 0.450 32.226 31.700 0.127 0.000 0.786 93 Q N -1.270 118.821 119.800 0.484 0.000 2.432 93 Q HA 0.049 4.390 4.340 0.001 0.000 0.205 93 Q C 0.567 176.726 176.000 0.266 0.000 0.945 93 Q CA -0.047 55.940 55.803 0.306 0.000 0.924 93 Q CB -0.399 28.464 28.738 0.209 0.000 1.016 93 Q HN 0.315 nan 8.270 nan 0.000 0.503 94 F N 2.159 122.178 119.950 0.116 0.000 2.495 94 F HA 0.175 4.702 4.527 0.001 0.000 0.365 94 F C -0.352 175.548 175.800 0.166 0.000 1.090 94 F CA -0.696 57.330 58.000 0.044 0.000 1.235 94 F CB 0.168 39.149 39.000 -0.031 0.000 1.119 94 F HN -0.027 nan 8.300 nan 0.000 0.562 95 Y N 4.127 123.758 120.300 -1.115 0.000 2.625 95 Y HA 0.480 5.030 4.550 0.001 0.000 0.338 95 Y C -0.841 174.559 175.900 -0.834 0.000 1.123 95 Y CA -1.965 55.684 58.100 -0.752 0.000 1.046 95 Y CB 0.290 38.554 38.460 -0.326 0.000 1.299 95 Y HN 0.569 nan 8.280 nan 0.000 0.464 96 I N 4.588 124.986 120.570 -0.286 0.000 2.821 96 I HA -0.009 4.162 4.170 0.001 0.000 0.294 96 I C -0.103 175.862 176.117 -0.253 0.000 1.210 96 I CA 0.479 61.658 61.300 -0.201 0.000 1.430 96 I CB -0.014 37.964 38.000 -0.036 0.000 1.356 96 I HN 0.698 nan 8.210 nan 0.000 0.563 97 I N 5.594 126.014 120.570 -0.251 0.000 7.141 97 I HA -0.282 3.888 4.170 0.001 0.000 0.126 97 I C -0.517 175.361 176.117 -0.398 0.000 1.833 97 I CA 0.356 61.504 61.300 -0.253 0.000 2.047 97 I CB -2.092 35.813 38.000 -0.157 0.000 3.597 97 I HN 0.833 nan 8.210 nan 0.000 0.172 98 Q N 1.609 121.111 119.800 -0.496 0.000 2.837 98 Q HA 0.454 4.794 4.340 0.001 0.000 0.239 98 Q C -0.478 175.229 176.000 -0.488 0.000 1.001 98 Q CA -0.315 55.137 55.803 -0.585 0.000 0.960 98 Q CB 0.752 28.931 28.738 -0.932 0.000 1.923 98 Q HN 0.394 nan 8.270 nan 0.000 0.471 99 T N -0.009 114.281 114.554 -0.439 0.000 3.375 99 T HA 0.791 5.142 4.350 0.001 0.000 0.363 99 T C 0.148 174.774 174.700 -0.123 0.000 1.837 99 T CA 0.041 61.966 62.100 -0.291 0.000 1.445 99 T CB 0.165 68.642 68.868 -0.651 0.000 1.089 99 T HN 1.059 nan 8.240 nan 0.000 0.722 100 G N 0.047 108.796 108.800 -0.086 0.000 2.612 100 G HA2 0.654 4.614 3.960 0.001 0.000 0.298 100 G HA3 0.654 4.614 3.960 0.001 0.000 0.298 100 G C 0.298 175.193 174.900 -0.009 0.000 1.336 100 G CA -0.500 44.571 45.100 -0.049 0.000 0.953 100 G HN 1.309 nan 8.290 nan 0.000 0.482 101 A N 0.553 123.335 122.820 -0.064 0.000 2.745 101 A HA -0.171 4.150 4.320 0.001 0.000 0.296 101 A C 0.533 177.953 177.584 -0.275 0.000 1.500 101 A CA 1.082 52.896 52.037 -0.371 0.000 0.766 101 A CB -1.503 17.244 19.000 -0.423 0.000 1.030 101 A HN 0.820 nan 8.150 nan 0.000 0.489 102 D N 0.079 120.385 120.400 -0.156 0.000 2.608 102 D HA 0.522 5.163 4.640 0.001 0.000 0.224 102 D C -0.212 175.921 176.300 -0.278 0.000 1.123 102 D CA 0.487 54.386 54.000 -0.169 0.000 1.030 102 D CB -0.323 40.510 40.800 0.054 0.000 1.093 102 D HN 0.638 nan 8.370 nan 0.000 0.497 103 I N 0.830 121.155 120.570 -0.409 0.000 2.692 103 I HA 0.657 4.827 4.170 0.001 0.000 0.293 103 I C -1.677 174.318 176.117 -0.203 0.000 1.200 103 I CA -0.547 60.567 61.300 -0.311 0.000 1.036 103 I CB 1.650 39.376 38.000 -0.458 0.000 1.258 103 I HN 0.229 nan 8.210 nan 0.000 0.421 104 A N 7.040 129.869 122.820 0.014 0.000 2.593 104 A HA 0.881 5.202 4.320 0.001 0.000 0.290 104 A C -2.132 175.597 177.584 0.242 0.000 1.126 104 A CA -0.602 51.537 52.037 0.169 0.000 0.695 104 A CB 1.916 20.923 19.000 0.012 0.000 1.290 104 A HN 0.614 nan 8.150 nan 0.000 0.414 105 L N 0.567 121.930 121.223 0.233 0.000 2.408 105 L HA 0.576 4.916 4.340 0.001 0.000 0.268 105 L C -1.261 175.721 176.870 0.187 0.000 0.986 105 L CA -0.428 54.542 54.840 0.217 0.000 0.820 105 L CB 1.917 44.060 42.059 0.140 0.000 1.303 105 L HN 0.592 nan 8.230 nan 0.000 0.411 106 L N 2.724 124.052 121.223 0.176 0.000 2.325 106 L HA 0.481 4.821 4.340 0.001 0.000 0.281 106 L C -0.261 176.522 176.870 -0.144 0.000 1.004 106 L CA -0.406 54.447 54.840 0.023 0.000 0.823 106 L CB 2.088 44.155 42.059 0.014 0.000 1.236 106 L HN 0.605 nan 8.230 nan 0.000 0.415 107 E N 4.017 123.961 120.200 -0.427 0.000 2.146 107 E HA 0.431 4.781 4.350 0.001 0.000 0.282 107 E C -0.899 175.412 176.600 -0.482 0.000 0.989 107 E CA -0.633 55.221 56.400 -0.910 0.000 0.799 107 E CB 1.135 30.151 29.700 -1.140 0.000 1.088 107 E HN 0.483 nan 8.360 nan 0.000 0.397 108 L N 3.778 124.758 121.223 -0.406 0.000 2.453 108 L HA 0.139 4.479 4.340 0.001 0.000 0.261 108 L C 1.332 178.077 176.870 -0.209 0.000 1.179 108 L CA -0.074 54.633 54.840 -0.222 0.000 0.813 108 L CB 0.576 42.553 42.059 -0.138 0.000 1.110 108 L HN 0.708 nan 8.230 nan 0.000 0.466 109 E N 0.191 120.309 120.200 -0.138 0.000 2.409 109 E HA -0.090 4.260 4.350 0.001 0.000 0.198 109 E C 0.088 176.639 176.600 -0.082 0.000 1.024 109 E CA 0.601 56.937 56.400 -0.108 0.000 0.861 109 E CB 0.319 29.973 29.700 -0.078 0.000 0.788 109 E HN 0.494 nan 8.360 nan 0.000 0.521 110 E N -0.102 120.053 120.200 -0.075 0.000 2.388 110 E HA 0.218 4.568 4.350 0.001 0.000 0.280 110 E C -2.853 173.733 176.600 -0.025 0.000 1.019 110 E CA -2.294 54.082 56.400 -0.040 0.000 0.806 110 E CB 1.638 31.321 29.700 -0.028 0.000 1.246 110 E HN -0.263 nan 8.360 nan 0.000 0.443 111 P HA 0.016 nan 4.420 nan 0.000 0.267 111 P C -0.541 176.766 177.300 0.011 0.000 1.200 111 P CA -0.252 62.863 63.100 0.024 0.000 0.772 111 P CB 0.527 32.248 31.700 0.035 0.000 0.855 112 V N 0.239 120.164 119.914 0.018 0.000 2.997 112 V HA 0.455 4.575 4.120 0.001 0.000 0.311 112 V C 0.173 176.280 176.094 0.021 0.000 1.066 112 V CA -0.895 61.415 62.300 0.017 0.000 1.039 112 V CB 1.005 32.845 31.823 0.028 0.000 1.081 112 V HN 0.304 nan 8.190 nan 0.000 0.467 113 N N 2.323 121.035 118.700 0.021 0.000 2.520 113 N HA 0.352 5.093 4.740 0.001 0.000 0.273 113 N C -0.522 175.012 175.510 0.040 0.000 1.155 113 N CA -0.228 52.836 53.050 0.024 0.000 0.967 113 N CB 0.938 39.437 38.487 0.019 0.000 1.092 113 N HN 0.570 nan 8.380 nan 0.000 0.457 114 I N 1.255 121.850 120.570 0.041 0.000 2.353 114 I HA 0.248 4.419 4.170 0.001 0.000 0.293 114 I C 0.930 177.084 176.117 0.061 0.000 0.992 114 I CA -0.165 61.175 61.300 0.068 0.000 1.268 114 I CB 0.540 38.573 38.000 0.055 0.000 1.387 114 I HN 0.548 nan 8.210 nan 0.000 0.478 115 S N 2.984 118.740 115.700 0.094 0.000 2.790 115 S HA 0.303 4.774 4.470 0.001 0.000 0.292 115 S C 0.670 175.341 174.600 0.118 0.000 1.197 115 S CA -0.092 58.150 58.200 0.070 0.000 0.851 115 S CB 1.400 64.629 63.200 0.048 0.000 1.217 115 S HN 0.473 nan 8.310 nan 0.000 0.526 116 S N 0.474 116.219 115.700 0.075 0.000 2.402 116 S HA -0.119 4.351 4.470 0.001 0.000 0.229 116 S C 1.901 176.568 174.600 0.112 0.000 1.021 116 S CA 1.441 59.697 58.200 0.093 0.000 0.974 116 S CB -0.667 62.548 63.200 0.026 0.000 0.800 116 S HN 0.745 nan 8.310 nan 0.000 0.484 117 R N -0.107 120.422 120.500 0.049 0.000 2.173 117 R HA 0.230 4.570 4.340 0.001 0.000 0.208 117 R C -0.239 176.040 176.300 -0.034 0.000 1.035 117 R CA 0.476 56.566 56.100 -0.016 0.000 1.004 117 R CB -0.064 30.225 30.300 -0.019 0.000 0.917 117 R HN 0.313 nan 8.270 nan 0.000 0.462 118 V N 2.746 122.682 119.914 0.037 0.000 2.524 118 V HA 0.320 4.440 4.120 0.001 0.000 0.297 118 V C -1.294 174.889 176.094 0.149 0.000 1.035 118 V CA -0.915 61.403 62.300 0.029 0.000 0.867 118 V CB 1.208 33.055 31.823 0.040 0.000 1.004 118 V HN 0.665 nan 8.190 nan 0.000 0.426 119 H N 1.169 120.300 119.070 0.100 0.000 2.902 119 H HA 0.708 5.265 4.556 0.001 0.000 0.297 119 H C -0.238 175.244 175.328 0.258 0.000 1.406 119 H CA -0.297 55.837 56.048 0.144 0.000 1.134 119 H CB 1.154 30.990 29.762 0.123 0.000 1.833 119 H HN 0.524 nan 8.280 nan 0.000 0.527 120 T N -0.689 114.142 114.554 0.462 0.000 2.868 120 T HA 0.452 4.802 4.350 0.001 0.000 0.292 120 T C -0.115 174.814 174.700 0.382 0.000 1.028 120 T CA -0.414 61.900 62.100 0.357 0.000 1.059 120 T CB 1.279 70.291 68.868 0.239 0.000 0.991 120 T HN 0.625 nan 8.240 nan 0.000 0.531 121 V N 3.592 123.533 119.914 0.045 0.000 2.547 121 V HA 0.484 4.604 4.120 0.001 0.000 0.299 121 V C 0.096 176.082 176.094 -0.180 0.000 1.040 121 V CA -1.224 60.801 62.300 -0.459 0.000 0.913 121 V CB 1.366 32.326 31.823 -1.439 0.000 0.992 121 V HN 1.031 nan 8.190 nan 0.000 0.449 122 M N 6.036 125.573 119.600 -0.105 0.000 2.228 122 M HA 0.339 4.819 4.480 0.001 0.000 0.351 122 M C -0.488 175.816 176.300 0.007 0.000 1.233 122 M CA 0.112 55.418 55.300 0.009 0.000 1.129 122 M CB 0.771 33.409 32.600 0.065 0.000 1.604 122 M HN 0.503 nan 8.290 nan 0.000 0.457 123 L N 5.813 127.068 121.223 0.053 0.000 2.395 123 L HA 0.398 4.739 4.340 0.001 0.000 0.269 123 L C -1.833 175.105 176.870 0.113 0.000 1.133 123 L CA -1.868 53.017 54.840 0.075 0.000 0.812 123 L CB 0.324 42.434 42.059 0.086 0.000 1.125 123 L HN 0.440 nan 8.230 nan 0.000 0.452 124 P HA 0.232 nan 4.420 nan 0.000 0.277 124 P C -2.672 174.694 177.300 0.110 0.000 1.240 124 P CA -1.520 61.687 63.100 0.178 0.000 0.798 124 P CB 0.378 32.288 31.700 0.350 0.000 0.979 125 P HA 0.077 nan 4.420 nan 0.000 0.274 125 P C 0.701 178.015 177.300 0.023 0.000 1.231 125 P CA -0.173 62.949 63.100 0.036 0.000 0.790 125 P CB 0.606 32.306 31.700 0.001 0.000 0.951 126 A N 2.849 125.688 122.820 0.031 0.000 2.032 126 A HA -0.200 4.121 4.320 0.001 0.000 0.221 126 A C 2.067 179.648 177.584 -0.005 0.000 1.165 126 A CA 2.322 54.370 52.037 0.020 0.000 0.645 126 A CB -1.537 17.471 19.000 0.013 0.000 0.807 126 A HN 0.682 nan 8.150 nan 0.000 0.453 127 S N -0.821 114.862 115.700 -0.028 0.000 2.562 127 S HA 0.078 4.548 4.470 0.001 0.000 0.221 127 S C 0.585 175.125 174.600 -0.099 0.000 0.975 127 S CA 0.467 58.638 58.200 -0.049 0.000 0.918 127 S CB -0.125 63.047 63.200 -0.047 0.000 0.772 127 S HN 0.468 nan 8.310 nan 0.000 0.531 128 E N 3.001 123.107 120.200 -0.157 0.000 2.217 128 E HA 0.231 4.582 4.350 0.001 0.000 0.279 128 E C 0.969 177.372 176.600 -0.328 0.000 1.068 128 E CA 0.204 56.386 56.400 -0.364 0.000 0.882 128 E CB 1.021 30.343 29.700 -0.629 0.000 1.039 128 E HN 0.357 nan 8.360 nan 0.000 0.418 129 T N 1.821 116.225 114.554 -0.251 0.000 3.044 129 T HA 0.104 4.454 4.350 0.001 0.000 0.250 129 T C 0.189 174.937 174.700 0.078 0.000 1.081 129 T CA -0.238 61.837 62.100 -0.043 0.000 1.040 129 T CB -0.460 68.407 68.868 -0.001 0.000 0.962 129 T HN 0.448 nan 8.240 nan 0.000 0.506 130 F N 1.874 121.832 119.950 0.013 0.000 2.688 130 F HA -0.098 4.430 4.527 0.000 0.000 0.276 130 F C -2.011 173.789 175.800 0.001 0.000 1.034 130 F CA -0.513 57.491 58.000 0.006 0.000 0.991 130 F CB -1.930 37.070 39.000 -0.000 0.000 1.119 130 F HN 0.247 nan 8.300 nan 0.000 0.837 131 P HA 0.218 nan 4.420 nan 0.000 0.274 131 P C -2.427 174.912 177.300 0.064 0.000 1.256 131 P CA -1.343 61.797 63.100 0.065 0.000 0.795 131 P CB 0.512 32.226 31.700 0.023 0.000 1.038 132 P HA 0.091 nan 4.420 nan 0.000 0.266 132 P C 0.984 178.298 177.300 0.024 0.000 1.195 132 P CA 1.431 64.548 63.100 0.028 0.000 0.768 132 P CB -0.216 31.495 31.700 0.019 0.000 0.838 133 G N 1.487 110.297 108.800 0.017 0.000 2.259 133 G HA2 -0.249 3.711 3.960 0.001 0.000 0.217 133 G HA3 -0.249 3.711 3.960 0.001 0.000 0.217 133 G C 0.164 175.082 174.900 0.030 0.000 1.001 133 G CA -0.057 45.052 45.100 0.016 0.000 0.627 133 G HN 0.565 nan 8.290 nan 0.000 0.501 134 M N 3.743 123.375 119.600 0.053 0.000 2.239 134 M HA 0.482 4.962 4.480 0.001 0.000 0.348 134 M C -1.924 174.424 176.300 0.080 0.000 1.239 134 M CA -1.795 53.560 55.300 0.092 0.000 1.114 134 M CB 0.443 33.144 32.600 0.170 0.000 1.641 134 M HN 0.082 nan 8.290 nan 0.000 0.453 135 P HA 0.252 nan 4.420 nan 0.000 0.286 135 P C -1.430 176.012 177.300 0.236 0.000 1.321 135 P CA -0.347 62.833 63.100 0.133 0.000 0.790 135 P CB 0.098 31.921 31.700 0.205 0.000 0.897 136 c N 3.582 122.207 118.600 0.042 0.000 2.779 136 c HA 0.714 5.284 4.570 0.001 0.000 0.314 136 c C -0.737 173.238 174.090 -0.192 0.000 1.231 136 c CA -0.385 56.011 56.329 0.111 0.000 1.652 136 c CB 1.264 43.738 42.510 -0.060 0.000 2.198 136 c HN 0.567 nan 8.230 nan 0.000 0.483 137 W N 0.011 121.284 121.300 -0.044 0.000 3.033 137 W HA 0.709 5.370 4.660 0.001 0.000 0.336 137 W C -0.635 175.675 176.519 -0.349 0.000 1.173 137 W CA -0.717 56.507 57.345 -0.203 0.000 1.185 137 W CB 1.193 30.465 29.460 -0.312 0.000 1.425 137 W HN 0.492 nan 8.180 nan 0.000 0.536 138 V N 2.639 122.480 119.914 -0.122 0.000 2.604 138 V HA 0.861 4.982 4.120 0.001 0.000 0.305 138 V C -0.544 175.392 176.094 -0.263 0.000 1.043 138 V CA -0.476 61.732 62.300 -0.153 0.000 0.888 138 V CB 1.699 33.530 31.823 0.013 0.000 0.995 138 V HN 0.620 nan 8.190 nan 0.000 0.429 139 T N 2.657 117.000 114.554 -0.352 0.000 2.916 139 T HA 1.007 5.357 4.350 0.001 0.000 0.292 139 T C -0.076 174.418 174.700 -0.344 0.000 1.055 139 T CA -0.189 61.634 62.100 -0.463 0.000 1.009 139 T CB 1.732 70.108 68.868 -0.820 0.000 1.118 139 T HN 1.820 nan 8.240 nan 0.000 0.497 140 G N -0.384 108.154 108.800 -0.437 0.000 2.324 140 G HA2 0.339 4.299 3.960 0.001 0.000 0.293 140 G HA3 0.339 4.299 3.960 0.001 0.000 0.293 140 G C -1.279 173.366 174.900 -0.425 0.000 1.297 140 G CA -0.792 44.072 45.100 -0.393 0.000 0.853 140 G HN 0.660 nan 8.290 nan 0.000 0.535 141 W N 1.053 122.279 121.300 -0.122 0.000 2.991 141 W HA 0.388 5.049 4.660 0.001 0.000 0.391 141 W C 1.155 177.622 176.519 -0.086 0.000 1.054 141 W CA -0.050 57.182 57.345 -0.189 0.000 1.856 141 W CB 0.788 29.932 29.460 -0.527 0.000 1.132 141 W HN 0.833 nan 8.180 nan 0.000 0.601 142 G N 0.965 109.878 108.800 0.188 0.000 2.631 142 G HA2 0.023 3.983 3.960 0.001 0.000 0.271 142 G HA3 0.023 3.983 3.960 0.001 0.000 0.271 142 G C -0.180 174.812 174.900 0.154 0.000 1.302 142 G CA -0.306 44.908 45.100 0.191 0.000 1.002 142 G HN -0.172 nan 8.290 nan 0.000 0.519 143 D N -0.757 119.729 120.400 0.142 0.000 2.478 143 D HA 0.074 4.714 4.640 0.001 0.000 0.234 143 D C 1.620 177.976 176.300 0.094 0.000 1.154 143 D CA 0.133 54.206 54.000 0.122 0.000 0.874 143 D CB 1.506 42.371 40.800 0.108 0.000 1.198 143 D HN 0.203 nan 8.370 nan 0.000 0.455 144 V N -1.552 118.415 119.914 0.089 0.000 3.608 144 V HA 0.171 4.291 4.120 0.001 0.000 0.269 144 V C 0.451 176.576 176.094 0.052 0.000 1.245 144 V CA 0.415 62.755 62.300 0.067 0.000 1.138 144 V CB -0.108 31.757 31.823 0.069 0.000 0.841 144 V HN 0.417 nan 8.190 nan 0.000 0.451 145 D N -1.051 119.382 120.400 0.055 0.000 2.738 145 D HA 0.219 4.859 4.640 0.001 0.000 0.308 145 D C -1.232 175.096 176.300 0.048 0.000 1.311 145 D CA -0.679 53.347 54.000 0.044 0.000 0.799 145 D CB 0.874 41.697 40.800 0.038 0.000 1.332 145 D HN 0.049 nan 8.370 nan 0.000 0.441 146 N N 2.260 120.983 118.700 0.039 0.000 2.454 146 N HA 0.135 4.875 4.740 0.001 0.000 0.260 146 N C -0.313 175.225 175.510 0.046 0.000 1.218 146 N CA 0.604 53.678 53.050 0.041 0.000 0.904 146 N CB 0.221 38.727 38.487 0.032 0.000 1.065 146 N HN 0.396 nan 8.380 nan 0.000 0.462 150 P HA 0.096 nan 4.420 nan 0.000 0.274 150 P C -0.022 177.392 177.300 0.189 0.000 1.237 150 P CA -0.666 62.533 63.100 0.165 0.000 0.793 150 P CB 0.995 32.806 31.700 0.185 0.000 0.977 151 L N 4.045 125.413 121.223 0.241 0.000 2.440 151 L HA 0.142 4.483 4.340 0.001 0.000 0.184 151 L C -0.917 176.154 176.870 0.336 0.000 1.111 151 L CA -0.523 54.482 54.840 0.274 0.000 0.910 151 L CB -1.705 40.562 42.059 0.346 0.000 1.455 151 L HN 0.363 nan 8.230 nan 0.000 0.523 152 P HA -0.247 nan 4.420 nan 0.000 0.250 152 P C -0.496 176.924 177.300 0.201 0.000 1.217 152 P CA 0.565 63.574 63.100 -0.151 0.000 0.762 152 P CB -1.000 30.492 31.700 -0.346 0.000 0.953 153 F N -3.086 117.072 119.950 0.347 0.000 2.803 153 F HA -0.132 4.395 4.527 0.001 0.000 0.323 153 F C -1.690 174.350 175.800 0.401 0.000 1.033 153 F CA -0.775 57.424 58.000 0.332 0.000 1.066 153 F CB -2.781 36.361 39.000 0.238 0.000 1.283 153 F HN 0.205 nan 8.300 nan 0.000 0.816 154 P HA 0.304 nan 4.420 nan 0.000 0.277 154 P C -0.060 177.292 177.300 0.086 0.000 1.240 154 P CA -0.501 62.684 63.100 0.140 0.000 0.798 154 P CB 1.783 33.511 31.700 0.048 0.000 0.979 155 L N 3.176 124.328 121.223 -0.119 0.000 2.410 155 L HA 0.172 4.512 4.340 0.001 0.000 0.273 155 L C 0.257 176.914 176.870 -0.355 0.000 1.144 155 L CA 0.687 55.149 54.840 -0.631 0.000 0.863 155 L CB -0.309 41.331 42.059 -0.699 0.000 1.140 155 L HN 0.276 nan 8.230 nan 0.000 0.463 156 K N 4.597 124.786 120.400 -0.352 0.000 2.185 156 K HA 0.549 4.869 4.320 0.001 0.000 0.240 156 K C -1.033 175.454 176.600 -0.190 0.000 0.983 156 K CA -0.809 55.376 56.287 -0.170 0.000 0.873 156 K CB 1.735 34.184 32.500 -0.085 0.000 1.118 156 K HN 0.754 nan 8.250 nan 0.000 0.441 157 Q N -0.801 118.966 119.800 -0.056 0.000 2.456 157 Q HA 0.748 5.089 4.340 0.001 0.000 0.284 157 Q C -1.575 174.511 176.000 0.143 0.000 1.061 157 Q CA -1.095 54.694 55.803 -0.022 0.000 0.799 157 Q CB 2.400 31.207 28.738 0.114 0.000 1.445 157 Q HN 0.302 nan 8.270 nan 0.000 0.411 158 V N 0.560 120.585 119.914 0.185 0.000 2.950 158 V HA 0.405 4.525 4.120 0.001 0.000 0.295 158 V C -1.691 174.314 176.094 -0.148 0.000 1.297 158 V CA -0.696 61.662 62.300 0.096 0.000 0.962 158 V CB 2.314 34.136 31.823 -0.003 0.000 1.081 158 V HN 0.847 nan 8.190 nan 0.000 0.432 159 K N 4.628 124.647 120.400 -0.634 0.000 2.297 159 K HA 0.684 5.004 4.320 0.001 0.000 0.286 159 K C -0.767 175.516 176.600 -0.529 0.000 1.053 159 K CA -0.324 55.259 56.287 -1.174 0.000 0.940 159 K CB 1.242 32.838 32.500 -1.508 0.000 1.019 159 K HN 0.777 nan 8.250 nan 0.000 0.475 160 V N 2.518 122.179 119.914 -0.421 0.000 2.540 160 V HA 0.612 4.732 4.120 0.001 0.000 0.302 160 V C -2.500 173.470 176.094 -0.207 0.000 1.035 160 V CA -2.448 59.708 62.300 -0.241 0.000 0.873 160 V CB 1.232 32.955 31.823 -0.167 0.000 0.992 160 V HN 0.764 nan 8.190 nan 0.000 0.428 161 P HA 0.432 nan 4.420 nan 0.000 0.282 161 P C -0.632 176.620 177.300 -0.080 0.000 1.249 161 P CA -0.356 62.684 63.100 -0.101 0.000 0.806 161 P CB 1.454 33.111 31.700 -0.072 0.000 0.984 162 I N 3.117 123.651 120.570 -0.059 0.000 2.519 162 I HA 0.299 4.469 4.170 0.001 0.000 0.287 162 I C 0.787 176.898 176.117 -0.010 0.000 1.047 162 I CA -0.271 61.005 61.300 -0.040 0.000 1.381 162 I CB 0.604 38.600 38.000 -0.007 0.000 1.417 162 I HN 0.418 nan 8.210 nan 0.000 0.540 163 M N 5.192 124.794 119.600 0.003 0.000 2.197 163 M HA 0.231 4.712 4.480 0.001 0.000 0.301 163 M C -0.004 176.322 176.300 0.042 0.000 0.987 163 M CA -0.640 54.674 55.300 0.023 0.000 0.921 163 M CB 1.380 33.998 32.600 0.030 0.000 1.569 163 M HN 0.493 nan 8.290 nan 0.000 0.431 164 E N 3.003 123.236 120.200 0.055 0.000 2.608 164 E HA -0.114 4.237 4.350 0.001 0.000 0.259 164 E C 0.121 176.794 176.600 0.122 0.000 0.951 164 E CA 0.598 57.050 56.400 0.087 0.000 0.945 164 E CB 0.612 30.356 29.700 0.074 0.000 0.916 164 E HN 0.826 nan 8.360 nan 0.000 0.477 165 N N 3.047 121.835 118.700 0.147 0.000 2.069 165 N HA -0.226 4.514 4.740 0.001 0.000 0.196 165 N C 1.265 176.812 175.510 0.062 0.000 1.024 165 N CA 1.955 55.056 53.050 0.084 0.000 0.869 165 N CB -0.360 38.145 38.487 0.030 0.000 1.035 165 N HN 0.524 nan 8.380 nan 0.000 0.434 166 H N -0.322 118.761 119.070 0.022 0.000 2.353 166 H HA 0.078 4.635 4.556 0.001 0.000 0.300 166 H C 2.007 177.354 175.328 0.033 0.000 1.090 166 H CA 0.924 56.987 56.048 0.025 0.000 1.327 166 H CB -0.334 29.441 29.762 0.022 0.000 1.383 166 H HN 0.235 nan 8.280 nan 0.000 0.508 167 I N -0.555 120.118 120.570 0.171 0.000 2.394 167 I HA -0.283 3.887 4.170 0.001 0.000 0.251 167 I C 2.496 178.671 176.117 0.097 0.000 1.136 167 I CA 0.726 62.089 61.300 0.105 0.000 1.425 167 I CB -0.144 37.902 38.000 0.076 0.000 1.079 167 I HN 0.399 nan 8.210 nan 0.000 0.425 168 c N 0.887 119.544 118.600 0.095 0.000 2.462 168 c HA -0.206 4.365 4.570 0.001 0.000 0.278 168 c C 2.621 176.798 174.090 0.145 0.000 1.253 168 c CA 1.688 58.082 56.329 0.108 0.000 1.713 168 c CB -0.790 41.752 42.510 0.053 0.000 2.049 168 c HN 0.551 nan 8.230 nan 0.000 0.477 169 D N 0.298 120.743 120.400 0.076 0.000 2.133 169 D HA -0.104 4.537 4.640 0.001 0.000 0.195 169 D C 2.208 178.580 176.300 0.121 0.000 0.997 169 D CA 1.965 56.008 54.000 0.072 0.000 0.840 169 D CB -0.175 40.625 40.800 0.001 0.000 0.947 169 D HN 0.563 nan 8.370 nan 0.000 0.452 170 A N 0.275 123.156 122.820 0.102 0.000 1.930 170 A HA -0.157 4.163 4.320 0.001 0.000 0.217 170 A C 2.122 179.762 177.584 0.095 0.000 1.175 170 A CA 1.192 53.283 52.037 0.089 0.000 0.627 170 A CB -0.385 18.659 19.000 0.073 0.000 0.815 170 A HN 0.048 nan 8.150 nan 0.000 0.443 171 K N -1.039 119.425 120.400 0.108 0.000 2.063 171 K HA -0.157 4.163 4.320 0.001 0.000 0.208 171 K C 1.750 178.380 176.600 0.050 0.000 1.048 171 K CA 1.549 57.877 56.287 0.068 0.000 0.928 171 K CB -0.578 31.962 32.500 0.068 0.000 0.713 171 K HN 0.642 nan 8.250 nan 0.000 0.442 172 Y N 1.051 121.365 120.300 0.023 0.000 2.144 172 Y HA -0.121 4.429 4.550 0.001 0.000 0.272 172 Y C 0.835 176.759 175.900 0.041 0.000 1.092 172 Y CA 0.625 58.749 58.100 0.040 0.000 1.080 172 Y CB -0.371 38.129 38.460 0.067 0.000 1.003 172 Y HN -0.292 nan 8.280 nan 0.000 0.477 173 V N 1.985 121.908 119.914 0.015 0.000 3.825 173 V HA -0.326 3.794 4.120 0.001 0.000 0.521 173 V C -0.170 175.930 176.094 0.009 0.000 0.682 173 V CA 0.082 62.388 62.300 0.010 0.000 2.054 173 V CB -0.809 31.020 31.823 0.010 0.000 2.452 173 V HN 0.327 nan 8.190 nan 0.000 0.514 174 R N 4.762 125.261 120.500 -0.002 0.000 2.442 174 R HA 0.402 4.742 4.340 0.001 0.000 0.291 174 R C 0.975 177.269 176.300 -0.009 0.000 1.069 174 R CA -0.140 55.953 56.100 -0.012 0.000 1.022 174 R CB 0.688 30.969 30.300 -0.030 0.000 0.976 174 R HN 0.698 nan 8.270 nan 0.000 0.443 175 I N 2.017 122.588 120.570 0.002 0.000 2.947 175 I HA 0.036 4.207 4.170 0.001 0.000 0.263 175 I C 0.480 176.598 176.117 0.003 0.000 1.130 175 I CA 0.222 61.530 61.300 0.013 0.000 1.448 175 I CB 0.309 38.349 38.000 0.067 0.000 1.222 175 I HN 0.414 nan 8.210 nan 0.000 0.453 176 I N 2.702 123.251 120.570 -0.036 0.000 2.325 176 I HA 0.232 4.402 4.170 0.001 0.000 0.291 176 I C 0.405 176.480 176.117 -0.069 0.000 1.019 176 I CA 0.121 61.385 61.300 -0.059 0.000 1.302 176 I CB 0.479 38.408 38.000 -0.118 0.000 1.401 176 I HN 0.135 nan 8.210 nan 0.000 0.485 177 R N 3.652 124.118 120.500 -0.056 0.000 2.553 177 R HA 0.220 4.560 4.340 0.001 0.000 0.263 177 R C 0.533 176.759 176.300 -0.124 0.000 1.066 177 R CA -0.682 55.364 56.100 -0.091 0.000 1.135 177 R CB 0.826 31.070 30.300 -0.093 0.000 1.148 177 R HN 0.405 nan 8.270 nan 0.000 0.558 178 D N 0.573 120.889 120.400 -0.140 0.000 2.263 178 D HA -0.146 4.494 4.640 0.001 0.000 0.208 178 D C 0.865 177.000 176.300 -0.275 0.000 0.971 178 D CA 1.209 55.136 54.000 -0.123 0.000 0.867 178 D CB -0.018 40.781 40.800 -0.001 0.000 0.929 178 D HN 0.536 nan 8.370 nan 0.000 0.492 179 D N -0.734 119.328 120.400 -0.564 0.000 2.328 179 D HA -0.058 4.582 4.640 0.001 0.000 0.226 179 D C 0.518 176.691 176.300 -0.211 0.000 1.066 179 D CA 0.060 53.587 54.000 -0.789 0.000 0.861 179 D CB 0.019 40.133 40.800 -1.143 0.000 0.912 179 D HN 0.181 nan 8.370 nan 0.000 0.521 180 M N 0.201 119.730 119.600 -0.118 0.000 2.762 180 M HA 0.547 5.028 4.480 0.001 0.000 0.306 180 M C -0.782 175.515 176.300 -0.006 0.000 1.223 180 M CA -1.069 54.217 55.300 -0.023 0.000 0.896 180 M CB 2.966 35.554 32.600 -0.018 0.000 1.684 180 M HN -0.089 nan 8.290 nan 0.000 0.491 181 L N -0.091 121.141 121.223 0.015 0.000 2.466 181 L HA 0.643 4.983 4.340 0.001 0.000 0.258 181 L C -1.953 174.932 176.870 0.025 0.000 0.973 181 L CA -0.448 54.404 54.840 0.020 0.000 0.826 181 L CB 2.100 44.166 42.059 0.013 0.000 1.372 181 L HN 0.813 nan 8.230 nan 0.000 0.409 182 c N 3.602 122.202 118.600 0.000 0.000 2.408 182 c HA 0.994 5.565 4.570 0.001 0.000 0.321 182 c C 0.095 174.179 174.090 -0.010 0.000 1.245 182 c CA -0.418 55.918 56.329 0.011 0.000 1.523 182 c CB 0.555 43.063 42.510 -0.004 0.000 2.178 182 c HN 0.894 nan 8.230 nan 0.000 0.488 183 A N 2.425 125.265 122.820 0.032 0.000 2.594 183 A HA 1.002 5.322 4.320 0.001 0.000 0.295 183 A C -0.329 177.275 177.584 0.033 0.000 1.071 183 A CA 0.374 52.387 52.037 -0.041 0.000 0.685 183 A CB 1.239 20.088 19.000 -0.253 0.000 1.285 183 A HN 2.519 nan 8.150 nan 0.000 0.405 184 G N 0.744 109.531 108.800 -0.022 0.000 2.555 184 G HA2 0.455 4.415 3.960 0.001 0.000 0.686 184 G HA3 0.455 4.415 3.960 0.001 0.000 0.686 184 G C -1.027 173.862 174.900 -0.018 0.000 1.275 184 G CA 0.089 45.179 45.100 -0.016 0.000 0.871 184 G HN 2.418 nan 8.290 nan 0.000 0.603 185 N N -2.835 115.850 118.700 -0.024 0.000 3.316 185 N HA 0.657 5.397 4.740 0.001 0.000 0.300 185 N C 1.014 176.510 175.510 -0.023 0.000 1.567 185 N CA 0.316 53.352 53.050 -0.024 0.000 0.821 185 N CB 0.568 39.038 38.487 -0.029 0.000 1.748 185 N HN 1.330 nan 8.380 nan 0.000 0.603 186 S N -1.883 113.803 115.700 -0.024 0.000 2.653 186 S HA -0.042 4.428 4.470 0.001 0.000 0.233 186 S C 0.544 175.134 174.600 -0.016 0.000 0.970 186 S CA 0.659 58.846 58.200 -0.021 0.000 0.947 186 S CB -0.617 62.570 63.200 -0.022 0.000 0.771 186 S HN 0.595 nan 8.310 nan 0.000 0.538 187 Q N -0.413 119.376 119.800 -0.018 0.000 2.288 187 Q HA 0.324 4.664 4.340 0.001 0.000 0.256 187 Q C -0.216 175.773 176.000 -0.018 0.000 0.835 187 Q CA 0.097 55.891 55.803 -0.015 0.000 0.958 187 Q CB 0.715 29.443 28.738 -0.018 0.000 1.125 187 Q HN 0.363 nan 8.270 nan 0.000 0.513 188 R N 0.605 121.089 120.500 -0.027 0.000 2.532 188 R HA 0.466 4.807 4.340 0.001 0.000 0.297 188 R C -1.550 174.736 176.300 -0.024 0.000 0.984 188 R CA -0.361 55.718 56.100 -0.034 0.000 0.884 188 R CB 1.711 31.970 30.300 -0.068 0.000 1.182 188 R HN -0.104 nan 8.270 nan 0.000 0.442 189 D N 0.025 120.420 120.400 -0.009 0.000 2.755 189 D HA 0.226 4.867 4.640 0.001 0.000 0.277 189 D C -0.872 175.439 176.300 0.018 0.000 1.261 189 D CA -0.280 53.727 54.000 0.011 0.000 0.759 189 D CB 1.557 42.361 40.800 0.005 0.000 1.279 189 D HN 0.384 nan 8.370 nan 0.000 0.420 190 S N -0.375 115.343 115.700 0.029 0.000 2.694 190 S HA 0.841 5.311 4.470 0.001 0.000 0.278 190 S C 0.047 174.647 174.600 0.000 0.000 1.152 190 S CA -0.424 57.783 58.200 0.013 0.000 1.010 190 S CB 1.599 64.803 63.200 0.006 0.000 1.104 190 S HN 0.804 nan 8.310 nan 0.000 0.547 191 c N -0.472 118.137 118.600 0.015 0.000 3.249 191 c HA 0.520 5.090 4.570 0.001 0.000 0.350 191 c C -1.010 173.120 174.090 0.067 0.000 1.431 191 c CA -0.851 55.499 56.329 0.034 0.000 1.209 191 c CB 0.612 43.150 42.510 0.045 0.000 1.546 191 c HN 1.225 nan 8.230 nan 0.000 0.450 192 K N 0.897 121.347 120.400 0.082 0.000 2.548 192 K HA 0.313 4.634 4.320 0.001 0.000 0.277 192 K C 1.112 177.802 176.600 0.149 0.000 1.001 192 K CA 2.052 58.407 56.287 0.112 0.000 1.102 192 K CB -0.296 32.267 32.500 0.105 0.000 0.848 192 K HN 1.896 nan 8.250 nan 0.000 0.487 193 G N 3.695 112.603 108.800 0.180 0.000 2.254 193 G HA2 -0.213 3.748 3.960 0.001 0.000 0.225 193 G HA3 -0.213 3.748 3.960 0.001 0.000 0.225 193 G C 0.494 175.580 174.900 0.309 0.000 1.003 193 G CA 0.276 45.539 45.100 0.272 0.000 0.622 193 G HN 0.758 nan 8.290 nan 0.000 0.507 194 D N 1.004 121.512 120.400 0.181 0.000 2.333 194 D HA 0.208 4.848 4.640 0.001 0.000 0.208 194 D C 1.372 177.720 176.300 0.081 0.000 0.984 194 D CA 0.680 54.756 54.000 0.127 0.000 0.873 194 D CB 0.120 40.956 40.800 0.059 0.000 0.935 194 D HN 0.341 nan 8.370 nan 0.000 0.521 195 S N -0.494 115.256 115.700 0.084 0.000 2.573 195 S HA 0.231 4.702 4.470 0.001 0.000 0.297 195 S C 1.540 176.120 174.600 -0.034 0.000 1.280 195 S CA 0.980 59.217 58.200 0.061 0.000 1.061 195 S CB 0.687 64.000 63.200 0.188 0.000 0.812 195 S HN 0.494 nan 8.310 nan 0.000 0.500 196 G N 2.330 111.094 108.800 -0.059 0.000 2.205 196 G HA2 -0.207 3.753 3.960 0.001 0.000 0.261 196 G HA3 -0.207 3.753 3.960 0.001 0.000 0.261 196 G C 0.433 175.327 174.900 -0.010 0.000 0.980 196 G CA 0.089 45.142 45.100 -0.078 0.000 0.632 196 G HN 1.129 nan 8.290 nan 0.000 0.533 197 G N 0.522 109.333 108.800 0.019 0.000 2.599 197 G HA2 0.635 4.595 3.960 0.001 0.000 0.264 197 G HA3 0.635 4.595 3.960 0.001 0.000 0.264 197 G C -2.080 172.852 174.900 0.053 0.000 1.200 197 G CA -0.362 44.764 45.100 0.043 0.000 0.896 197 G HN 0.346 nan 8.290 nan 0.000 0.536 198 P HA 0.321 nan 4.420 nan 0.000 0.288 198 P C -1.094 176.195 177.300 -0.018 0.000 1.267 198 P CA -0.601 62.513 63.100 0.023 0.000 0.815 198 P CB 2.047 33.769 31.700 0.037 0.000 0.989 199 L N 5.237 126.426 121.223 -0.058 0.000 2.298 199 L HA 0.461 4.801 4.340 0.001 0.000 0.284 199 L C -0.705 176.051 176.870 -0.190 0.000 1.013 199 L CA -0.771 53.950 54.840 -0.200 0.000 0.824 199 L CB 1.112 42.864 42.059 -0.512 0.000 1.221 199 L HN 0.232 nan 8.230 nan 0.000 0.418 200 V N 1.928 121.790 119.914 -0.086 0.000 2.715 200 V HA 0.781 4.901 4.120 0.001 0.000 0.310 200 V C -0.381 175.914 176.094 0.335 0.000 1.054 200 V CA -0.625 61.721 62.300 0.077 0.000 0.928 200 V CB 1.261 33.194 31.823 0.184 0.000 1.007 200 V HN 0.864 nan 8.190 nan 0.000 0.437 201 c N 3.360 122.193 118.600 0.388 0.000 2.507 201 c HA 0.644 5.214 4.570 0.001 0.000 0.319 201 c C -0.045 174.341 174.090 0.492 0.000 1.208 201 c CA -0.820 55.800 56.329 0.484 0.000 1.619 201 c CB 1.420 44.114 42.510 0.306 0.000 2.230 201 c HN 1.076 nan 8.230 nan 0.000 0.492 202 K N 1.662 122.174 120.400 0.186 0.000 2.248 202 K HA 0.614 4.935 4.320 0.001 0.000 0.281 202 K C -1.323 175.247 176.600 -0.051 0.000 1.054 202 K CA -0.134 55.982 56.287 -0.285 0.000 0.903 202 K CB 0.642 32.665 32.500 -0.796 0.000 1.077 202 K HN 0.582 nan 8.250 nan 0.000 0.474 203 V N 5.794 125.688 119.914 -0.033 0.000 2.380 203 V HA 0.152 4.272 4.120 0.001 0.000 0.286 203 V C -0.461 175.603 176.094 -0.050 0.000 1.015 203 V CA -0.970 61.324 62.300 -0.009 0.000 0.834 203 V CB 1.129 32.966 31.823 0.024 0.000 1.009 203 V HN 1.009 nan 8.190 nan 0.000 0.428 204 N N 4.363 123.029 118.700 -0.057 0.000 2.714 204 N HA -0.219 4.521 4.740 0.001 0.000 0.253 204 N C 1.272 176.738 175.510 -0.072 0.000 1.024 204 N CA 1.439 54.456 53.050 -0.055 0.000 0.726 204 N CB -0.795 37.668 38.487 -0.040 0.000 0.908 204 N HN 1.471 nan 8.380 nan 0.000 0.542 205 G N -2.119 106.609 108.800 -0.119 0.000 2.212 205 G HA2 -0.333 3.627 3.960 0.001 0.000 0.266 205 G HA3 -0.333 3.627 3.960 0.001 0.000 0.266 205 G C 0.248 175.043 174.900 -0.174 0.000 0.978 205 G CA 0.976 45.988 45.100 -0.147 0.000 0.632 205 G HN 0.557 nan 8.290 nan 0.000 0.537 206 T N 0.046 114.519 114.554 -0.135 0.000 2.855 206 T HA 0.505 4.856 4.350 0.001 0.000 0.281 206 T C -0.335 174.340 174.700 -0.041 0.000 1.007 206 T CA -0.391 61.675 62.100 -0.057 0.000 1.009 206 T CB 1.203 70.090 68.868 0.031 0.000 0.983 206 T HN 0.299 nan 8.240 nan 0.000 0.455 207 W N 2.909 124.307 121.300 0.163 0.000 2.287 207 W HA 0.581 5.241 4.660 0.000 0.000 0.313 207 W C -0.339 176.211 176.519 0.050 0.000 1.267 207 W CA -0.711 56.739 57.345 0.176 0.000 1.201 207 W CB 0.518 30.178 29.460 0.332 0.000 1.196 207 W HN 0.253 nan 8.180 nan 0.000 0.536 208 L N 2.618 124.056 121.223 0.358 0.000 2.408 208 L HA 0.307 4.647 4.340 0.001 0.000 0.268 208 L C -0.175 176.757 176.870 0.102 0.000 0.986 208 L CA -1.220 53.751 54.840 0.218 0.000 0.820 208 L CB 2.069 44.348 42.059 0.367 0.000 1.303 208 L HN 0.335 nan 8.230 nan 0.000 0.411 209 Q N 1.506 121.291 119.800 -0.026 0.000 2.344 209 Q HA 0.317 4.658 4.340 0.001 0.000 0.253 209 Q C 0.474 176.393 176.000 -0.135 0.000 1.050 209 Q CA -0.005 55.727 55.803 -0.119 0.000 0.912 209 Q CB 1.573 30.221 28.738 -0.151 0.000 1.258 209 Q HN 0.842 nan 8.270 nan 0.000 0.443 210 A N 3.485 126.052 122.820 -0.421 0.000 1.935 210 A HA 0.304 4.625 4.320 0.001 0.000 0.214 210 A C 0.806 178.199 177.584 -0.318 0.000 1.178 210 A CA 1.116 52.687 52.037 -0.777 0.000 0.640 210 A CB 0.191 18.179 19.000 -1.687 0.000 0.825 210 A HN 0.738 nan 8.150 nan 0.000 0.447 211 G N -2.281 106.382 108.800 -0.227 0.000 2.684 211 G HA2 0.500 4.461 3.960 0.001 0.000 0.290 211 G HA3 0.500 4.461 3.960 0.001 0.000 0.290 211 G C -1.647 173.312 174.900 0.097 0.000 1.425 211 G CA -0.276 44.808 45.100 -0.026 0.000 0.822 211 G HN 0.323 nan 8.290 nan 0.000 0.482 212 V N 0.593 120.613 119.914 0.176 0.000 2.417 212 V HA 0.371 4.491 4.120 0.001 0.000 0.291 212 V C 0.435 176.607 176.094 0.131 0.000 1.024 212 V CA -0.769 61.611 62.300 0.133 0.000 0.861 212 V CB 1.522 33.382 31.823 0.062 0.000 0.985 212 V HN 0.603 nan 8.190 nan 0.000 0.436 213 V N 4.182 124.133 119.914 0.062 0.000 2.509 213 V HA 0.051 4.171 4.120 0.001 0.000 0.297 213 V C 1.107 177.127 176.094 -0.123 0.000 1.014 213 V CA 1.336 63.498 62.300 -0.230 0.000 1.127 213 V CB 0.825 32.572 31.823 -0.126 0.000 0.925 213 V HN 1.102 nan 8.190 nan 0.000 0.480 214 S N 4.960 120.538 115.700 -0.204 0.000 3.334 214 S HA 0.364 4.835 4.470 0.001 0.000 0.224 214 S C -0.045 174.662 174.600 0.179 0.000 0.959 214 S CA 0.095 58.361 58.200 0.111 0.000 0.815 214 S CB 0.503 63.812 63.200 0.181 0.000 0.861 214 S HN 0.879 nan 8.310 nan 0.000 0.596 215 W N -0.132 121.063 121.300 -0.176 0.000 2.874 215 W HA 0.635 5.296 4.660 0.001 0.000 0.403 215 W C -0.556 175.896 176.519 -0.112 0.000 1.144 215 W CA -0.444 56.813 57.345 -0.147 0.000 1.175 215 W CB 0.306 29.675 29.460 -0.151 0.000 1.483 215 W HN 0.619 nan 8.180 nan 0.000 0.591 216 G N 0.161 109.084 108.800 0.206 0.000 2.387 216 G HA2 0.330 4.290 3.960 0.001 0.000 0.294 216 G HA3 0.330 4.290 3.960 0.001 0.000 0.294 216 G C -2.102 172.996 174.900 0.330 0.000 1.509 216 G CA -0.855 44.284 45.100 0.065 0.000 0.806 216 G HN 0.742 nan 8.290 nan 0.000 0.546 220 c N 0.506 119.119 118.600 0.020 0.000 3.114 220 c HA 0.794 5.364 4.570 0.001 0.000 0.215 220 c C -0.080 174.013 174.090 0.005 0.000 1.759 220 c CA -0.217 56.120 56.329 0.014 0.000 1.455 220 c CB -1.136 41.388 42.510 0.024 0.000 2.528 220 c HN 0.776 nan 8.230 nan 0.000 0.511 221 Q N 0.784 120.567 119.800 -0.027 0.000 2.776 221 Q HA 0.174 4.514 4.340 0.001 0.000 0.248 221 Q C -3.062 172.900 176.000 -0.064 0.000 0.990 221 Q CA -0.742 55.036 55.803 -0.042 0.000 0.953 221 Q CB 1.484 30.193 28.738 -0.047 0.000 1.801 221 Q HN 0.053 nan 8.270 nan 0.000 0.448 222 P HA 0.045 nan 4.420 nan 0.000 0.262 222 P C -0.849 176.392 177.300 -0.099 0.000 1.182 222 P CA 0.610 63.673 63.100 -0.062 0.000 0.761 222 P CB 0.312 31.984 31.700 -0.046 0.000 0.795 223 N N 1.577 120.221 118.700 -0.093 0.000 2.714 223 N HA -0.197 4.543 4.740 0.001 0.000 0.250 223 N C -0.488 174.868 175.510 -0.257 0.000 1.117 223 N CA 0.917 53.893 53.050 -0.123 0.000 0.719 223 N CB -0.876 37.545 38.487 -0.110 0.000 1.081 223 N HN 0.503 nan 8.380 nan 0.000 0.557 224 R N -0.786 119.565 120.500 -0.248 0.000 2.653 224 R HA 0.297 4.637 4.340 0.001 0.000 0.269 224 R C -2.553 173.701 176.300 -0.075 0.000 1.603 224 R CA -1.239 54.611 56.100 -0.416 0.000 1.671 224 R CB 1.082 31.130 30.300 -0.420 0.000 1.300 224 R HN 0.065 nan 8.270 nan 0.000 0.668 225 P HA -0.035 nan 4.420 nan 0.000 0.269 225 P C 0.615 177.949 177.300 0.057 0.000 1.211 225 P CA 0.221 63.367 63.100 0.076 0.000 0.781 225 P CB 0.663 32.418 31.700 0.092 0.000 0.877 226 G N 1.525 110.333 108.800 0.014 0.000 2.483 226 G HA2 0.409 4.370 3.960 0.001 0.000 0.248 226 G HA3 0.409 4.370 3.960 0.001 0.000 0.248 226 G C -0.671 174.100 174.900 -0.216 0.000 1.248 226 G CA -0.253 44.776 45.100 -0.117 0.000 0.838 226 G HN 0.330 nan 8.290 nan 0.000 0.566 227 I N 1.376 121.567 120.570 -0.632 0.000 2.378 227 I HA 0.364 4.534 4.170 0.001 0.000 0.291 227 I C -0.827 174.907 176.117 -0.638 0.000 0.992 227 I CA -1.325 59.549 61.300 -0.711 0.000 1.154 227 I CB 0.882 37.939 38.000 -1.572 0.000 1.315 227 I HN 0.327 nan 8.210 nan 0.000 0.448 228 Y N 2.801 122.954 120.300 -0.246 0.000 2.549 228 Y HA 0.446 4.996 4.550 0.000 0.000 0.339 228 Y C 0.882 176.750 175.900 -0.054 0.000 1.053 228 Y CA -0.997 57.031 58.100 -0.120 0.000 1.105 228 Y CB 1.349 39.743 38.460 -0.110 0.000 1.258 228 Y HN 0.385 nan 8.280 nan 0.000 0.478 229 T N 2.811 117.450 114.554 0.142 0.000 2.794 229 T HA 0.210 4.560 4.350 0.001 0.000 0.296 229 T C 0.070 174.868 174.700 0.164 0.000 0.949 229 T CA -0.603 61.581 62.100 0.139 0.000 1.101 229 T CB 0.071 69.001 68.868 0.103 0.000 0.905 229 T HN 0.391 nan 8.240 nan 0.000 0.516 230 R N 3.623 124.216 120.500 0.156 0.000 2.296 230 R HA 0.193 4.533 4.340 0.001 0.000 0.323 230 R C 0.971 177.412 176.300 0.236 0.000 1.067 230 R CA -0.254 55.935 56.100 0.148 0.000 0.946 230 R CB 0.152 30.514 30.300 0.104 0.000 0.991 230 R HN 0.498 nan 8.270 nan 0.000 0.448 231 V N 3.439 123.475 119.914 0.203 0.000 2.358 231 V HA -0.258 3.863 4.120 0.001 0.000 0.246 231 V C 2.376 178.605 176.094 0.225 0.000 1.047 231 V CA 2.360 64.800 62.300 0.233 0.000 1.035 231 V CB -0.557 31.356 31.823 0.151 0.000 0.658 231 V HN 1.005 nan 8.190 nan 0.000 0.452 232 T N -1.890 112.783 114.554 0.199 0.000 2.778 232 T HA -0.350 4.000 4.350 0.001 0.000 0.269 232 T C 1.819 176.571 174.700 0.087 0.000 1.050 232 T CA 2.110 64.296 62.100 0.143 0.000 1.137 232 T CB -0.698 68.260 68.868 0.149 0.000 0.860 232 T HN 0.515 nan 8.240 nan 0.000 0.468 233 Y N 1.110 121.357 120.300 -0.088 0.000 2.421 233 Y HA 0.075 4.625 4.550 0.001 0.000 0.292 233 Y C 0.881 176.496 175.900 -0.476 0.000 1.136 233 Y CA 0.436 58.340 58.100 -0.326 0.000 1.255 233 Y CB -0.024 38.136 38.460 -0.499 0.000 0.991 233 Y HN 0.291 nan 8.280 nan 0.000 0.552 234 Y N -1.022 119.419 120.300 0.234 0.000 2.681 234 Y HA 0.202 4.753 4.550 0.001 0.000 0.267 234 Y C 1.317 177.304 175.900 0.145 0.000 1.166 234 Y CA -0.466 57.775 58.100 0.236 0.000 1.209 234 Y CB -0.229 38.401 38.460 0.283 0.000 1.161 234 Y HN 0.014 nan 8.280 nan 0.000 0.534 235 L N -0.460 120.807 121.223 0.074 0.000 2.093 235 L HA -0.193 4.147 4.340 0.001 0.000 0.208 235 L C 1.577 178.270 176.870 -0.295 0.000 1.085 235 L CA 1.308 56.038 54.840 -0.183 0.000 0.755 235 L CB -0.125 41.849 42.059 -0.141 0.000 0.904 235 L HN 0.206 nan 8.230 nan 0.000 0.435 236 D N -0.835 119.511 120.400 -0.090 0.000 2.117 236 D HA -0.228 4.412 4.640 0.001 0.000 0.197 236 D C 1.715 177.784 176.300 -0.385 0.000 0.987 236 D CA 1.057 54.963 54.000 -0.157 0.000 0.829 236 D CB -0.237 40.504 40.800 -0.098 0.000 0.961 236 D HN 0.405 nan 8.370 nan 0.000 0.460 237 W N 1.689 122.841 121.300 -0.247 0.000 2.355 237 W HA -0.081 4.580 4.660 0.001 0.000 0.309 237 W C 2.099 178.591 176.519 -0.044 0.000 1.206 237 W CA 1.069 58.353 57.345 -0.101 0.000 1.284 237 W CB -0.435 29.161 29.460 0.226 0.000 1.145 237 W HN -0.149 nan 8.180 nan 0.000 0.502 238 I N -0.040 120.527 120.570 -0.006 0.000 2.208 238 I HA -0.379 3.791 4.170 0.001 0.000 0.245 238 I C 2.202 178.117 176.117 -0.337 0.000 1.097 238 I CA 1.463 62.611 61.300 -0.254 0.000 1.363 238 I CB -0.870 37.038 38.000 -0.154 0.000 1.051 238 I HN 0.030 nan 8.210 nan 0.000 0.413 239 H N -0.329 118.592 119.070 -0.249 0.000 2.561 239 H HA -0.082 4.474 4.556 0.001 0.000 0.278 239 H C 1.884 177.039 175.328 -0.289 0.000 1.014 239 H CA 0.872 56.765 56.048 -0.257 0.000 1.211 239 H CB -0.387 29.263 29.762 -0.187 0.000 1.365 239 H HN 0.427 nan 8.280 nan 0.000 0.594 240 H N -1.036 117.850 119.070 -0.308 0.000 2.529 240 H HA -0.019 4.537 4.556 0.001 0.000 0.277 240 H C 0.972 175.809 175.328 -0.819 0.000 0.999 240 H CA 0.693 56.409 56.048 -0.553 0.000 1.256 240 H CB 0.265 29.569 29.762 -0.764 0.000 1.402 240 H HN 0.433 nan 8.280 nan 0.000 0.566 241 Y N -1.164 118.892 120.300 -0.407 0.000 2.701 241 Y HA 0.176 4.726 4.550 0.001 0.000 0.275 241 Y C 0.873 176.215 175.900 -0.931 0.000 1.133 241 Y CA -0.112 57.612 58.100 -0.626 0.000 1.241 241 Y CB 0.735 38.667 38.460 -0.879 0.000 1.389 241 Y HN -0.253 nan 8.280 nan 0.000 0.486 242 V N 3.705 123.128 119.914 -0.817 0.000 2.406 242 V HA 0.264 4.384 4.120 0.001 0.000 0.272 242 V C -1.949 173.896 176.094 -0.414 0.000 1.043 242 V CA -1.962 59.775 62.300 -0.939 0.000 0.915 242 V CB 0.629 31.986 31.823 -0.776 0.000 0.988 242 V HN 0.017 nan 8.190 nan 0.000 0.466 243 P HA 0.000 nan 4.420 nan 0.000 0.216 243 P CA 0.000 63.034 63.100 -0.110 0.000 0.800 243 P CB 0.000 31.697 31.700 -0.004 0.000 0.726