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 2zey_1_A DATA FIRST_RESID 2 DATA SEQUENCE HMVNMVSNPG FEDGLDSWQD WQQDMSAVPE AAHNGALGLK IGGGKAAGGG DATA SEQUENCE QDIPLKPNTT YILGAWAKFD SKPAGTFDVV VQYHLKDANN TYVQHILNFN DATA SEQUENCE ETDWTYKQLL FTTPDVFGST PQLALWKGDT SKANLYVDDV YLVEV 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 2 H HA 0.000 nan 4.556 nan 0.000 0.296 2 H C 0.000 175.344 175.328 0.026 0.000 0.993 2 H CA 0.000 56.059 56.048 0.018 0.000 1.023 2 H CB 0.000 29.762 29.762 -0.001 0.000 1.292 3 M N 1.535 121.179 119.600 0.074 0.000 3.160 3 M HA 0.284 4.765 4.480 0.002 0.000 0.222 3 M C -0.675 175.662 176.300 0.061 0.000 1.703 3 M CA 0.582 55.919 55.300 0.061 0.000 1.354 3 M CB 1.186 33.804 32.600 0.030 0.000 1.115 3 M HN 0.118 nan 8.290 nan 0.000 0.594 4 V N 2.448 122.387 119.914 0.042 0.000 2.459 4 V HA 0.353 4.474 4.120 0.002 0.000 0.295 4 V C -0.686 175.445 176.094 0.061 0.000 1.029 4 V CA -0.981 61.348 62.300 0.049 0.000 0.874 4 V CB 1.238 33.081 31.823 0.035 0.000 0.985 4 V HN 0.401 nan 8.190 nan 0.000 0.438 5 N N 4.767 123.511 118.700 0.073 0.000 2.422 5 N HA 0.230 4.971 4.740 0.002 0.000 0.264 5 N C 0.755 176.290 175.510 0.041 0.000 1.063 5 N CA -0.396 52.702 53.050 0.080 0.000 0.959 5 N CB 1.303 39.837 38.487 0.079 0.000 1.087 5 N HN 0.525 nan 8.380 nan 0.000 0.483 6 M N 1.911 121.541 119.600 0.050 0.000 2.476 6 M HA 0.041 4.521 4.480 0.002 0.000 0.262 6 M C 0.129 176.405 176.300 -0.040 0.000 1.079 6 M CA 0.422 55.730 55.300 0.013 0.000 1.104 6 M CB -0.310 32.302 32.600 0.020 0.000 1.409 6 M HN 0.177 nan 8.290 nan 0.000 0.467 7 V N 1.576 121.469 119.914 -0.035 0.000 2.488 7 V HA 0.084 4.205 4.120 0.002 0.000 0.277 7 V C 0.603 176.603 176.094 -0.156 0.000 1.046 7 V CA -0.403 61.836 62.300 -0.102 0.000 0.986 7 V CB 0.760 32.579 31.823 -0.007 0.000 0.989 7 V HN 0.218 nan 8.190 nan 0.000 0.475 8 S N 4.375 119.914 115.700 -0.269 0.000 2.565 8 S HA 0.185 4.655 4.470 0.002 0.000 0.276 8 S C 0.884 175.313 174.600 -0.285 0.000 1.326 8 S CA -0.273 57.774 58.200 -0.256 0.000 1.045 8 S CB 0.099 63.130 63.200 -0.281 0.000 0.918 8 S HN 0.970 nan 8.310 nan 0.000 0.505 9 N N 1.782 120.394 118.700 -0.147 0.000 2.705 9 N HA -0.111 4.630 4.740 0.002 0.000 0.255 9 N C -1.762 173.717 175.510 -0.052 0.000 1.008 9 N CA 0.517 53.530 53.050 -0.061 0.000 0.742 9 N CB -0.360 38.136 38.487 0.015 0.000 0.906 9 N HN 0.377 nan 8.380 nan 0.000 0.541 10 P HA 0.065 nan 4.420 nan 0.000 0.229 10 P C 1.056 178.194 177.300 -0.270 0.000 1.160 10 P CA 1.408 64.436 63.100 -0.120 0.000 0.777 10 P CB -0.029 31.588 31.700 -0.138 0.000 0.814 11 G N -1.722 106.948 108.800 -0.217 0.000 3.324 11 G HA2 0.164 4.125 3.960 0.002 0.000 0.251 11 G HA3 0.164 4.125 3.960 0.002 0.000 0.251 11 G C 0.023 174.954 174.900 0.053 0.000 1.072 11 G CA -0.420 44.636 45.100 -0.073 0.000 0.787 11 G HN -0.066 nan 8.290 nan 0.000 0.537 12 F N 0.150 120.133 119.950 0.055 0.000 3.084 12 F HA -0.202 4.327 4.527 0.004 0.000 0.286 12 F C 1.475 177.281 175.800 0.011 0.000 0.855 12 F CA 0.735 58.748 58.000 0.023 0.000 1.091 12 F CB -1.507 37.431 39.000 -0.102 0.000 1.177 12 F HN 0.207 nan 8.300 nan 0.000 0.542 13 E N 0.011 120.263 120.200 0.086 0.000 2.347 13 E HA -0.074 4.277 4.350 0.002 0.000 0.196 13 E C 0.994 177.626 176.600 0.052 0.000 1.008 13 E CA 0.945 57.375 56.400 0.051 0.000 0.852 13 E CB -0.066 29.641 29.700 0.012 0.000 0.783 13 E HN 0.480 nan 8.360 nan 0.000 0.505 14 D N 0.367 120.810 120.400 0.071 0.000 2.738 14 D HA 0.222 4.863 4.640 0.002 0.000 0.246 14 D C 1.035 177.399 176.300 0.107 0.000 1.270 14 D CA 0.405 54.446 54.000 0.068 0.000 0.833 14 D CB 0.351 41.180 40.800 0.049 0.000 1.040 14 D HN 0.100 nan 8.370 nan 0.000 0.487 15 G N 1.095 109.969 108.800 0.125 0.000 2.583 15 G HA2 -0.330 3.631 3.960 0.002 0.000 0.292 15 G HA3 -0.330 3.631 3.960 0.002 0.000 0.292 15 G C 0.704 175.743 174.900 0.232 0.000 1.203 15 G CA 0.002 45.182 45.100 0.134 0.000 0.987 15 G HN 0.370 nan 8.290 nan 0.000 0.554 16 L N 1.641 122.982 121.223 0.197 0.000 2.611 16 L HA 0.220 4.561 4.340 0.002 0.000 0.229 16 L C 0.269 177.328 176.870 0.314 0.000 1.137 16 L CA -0.277 54.732 54.840 0.282 0.000 0.901 16 L CB -0.403 41.756 42.059 0.167 0.000 1.098 16 L HN 0.327 nan 8.230 nan 0.000 0.456 17 D N 0.579 121.108 120.400 0.214 0.000 2.583 17 D HA -0.026 4.615 4.640 0.002 0.000 0.232 17 D C 1.103 177.446 176.300 0.072 0.000 1.128 17 D CA 0.653 54.725 54.000 0.121 0.000 0.859 17 D CB 0.680 41.519 40.800 0.066 0.000 1.169 17 D HN 0.053 nan 8.370 nan 0.000 0.481 18 S N -0.738 114.942 115.700 -0.033 0.000 2.857 18 S HA -0.236 4.235 4.470 0.002 0.000 0.268 18 S C -0.122 174.266 174.600 -0.355 0.000 1.297 18 S CA 0.817 58.880 58.200 -0.228 0.000 1.280 18 S CB -1.540 61.435 63.200 -0.376 0.000 1.562 18 S HN 0.549 nan 8.310 nan 0.000 0.661 19 W N 2.534 123.843 121.300 0.016 0.000 2.429 19 W HA 0.594 5.255 4.660 0.001 0.000 0.314 19 W C 0.379 176.885 176.519 -0.022 0.000 1.062 19 W CA -0.712 56.640 57.345 0.011 0.000 1.211 19 W CB 0.570 30.081 29.460 0.086 0.000 1.305 19 W HN 0.103 nan 8.180 nan 0.000 0.476 20 Q N 1.936 121.822 119.800 0.144 0.000 2.352 20 Q HA 0.071 4.412 4.340 0.002 0.000 0.260 20 Q C -0.534 175.363 176.000 -0.172 0.000 0.976 20 Q CA 0.036 55.868 55.803 0.048 0.000 0.881 20 Q CB 0.885 29.742 28.738 0.198 0.000 1.235 20 Q HN 0.227 nan 8.270 nan 0.000 0.419 21 D N 1.662 122.028 120.400 -0.055 0.000 2.464 21 D HA 0.102 4.743 4.640 0.002 0.000 0.243 21 D C -0.375 175.991 176.300 0.110 0.000 1.104 21 D CA -0.406 53.563 54.000 -0.053 0.000 0.883 21 D CB 0.389 41.210 40.800 0.035 0.000 1.050 21 D HN 0.571 nan 8.370 nan 0.000 0.524 22 W N 1.992 123.393 121.300 0.168 0.000 2.518 22 W HA 0.042 4.703 4.660 0.001 0.000 0.273 22 W C 0.912 177.519 176.519 0.145 0.000 1.247 22 W CA 0.157 57.599 57.345 0.161 0.000 1.288 22 W CB -0.267 29.313 29.460 0.201 0.000 1.107 22 W HN 0.472 nan 8.180 nan 0.000 0.586 23 Q N -0.379 119.616 119.800 0.324 0.000 2.135 23 Q HA 0.098 4.439 4.340 0.002 0.000 0.222 23 Q C -0.172 175.905 176.000 0.128 0.000 0.808 23 Q CA 0.015 55.952 55.803 0.222 0.000 1.049 23 Q CB 0.108 28.982 28.738 0.227 0.000 1.168 23 Q HN -0.042 nan 8.270 nan 0.000 0.483 24 Q N 0.457 120.323 119.800 0.111 0.000 2.439 24 Q HA -0.228 4.113 4.340 0.002 0.000 0.325 24 Q C -0.522 175.499 176.000 0.034 0.000 1.372 24 Q CA 1.248 57.090 55.803 0.065 0.000 0.909 24 Q CB -1.433 27.343 28.738 0.064 0.000 1.167 24 Q HN 0.296 nan 8.270 nan 0.000 0.418 25 D N -1.023 119.386 120.400 0.016 0.000 2.636 25 D HA 0.285 4.926 4.640 0.002 0.000 0.270 25 D C -0.533 175.731 176.300 -0.060 0.000 1.430 25 D CA 0.005 53.995 54.000 -0.017 0.000 0.796 25 D CB 0.471 41.264 40.800 -0.012 0.000 1.117 25 D HN 0.320 nan 8.370 nan 0.000 0.480 26 M N 0.478 120.040 119.600 -0.063 0.000 2.465 26 M HA 0.471 4.952 4.480 0.002 0.000 0.316 26 M C -0.923 175.317 176.300 -0.100 0.000 1.121 26 M CA -0.584 54.647 55.300 -0.115 0.000 0.934 26 M CB 2.378 34.905 32.600 -0.121 0.000 1.692 26 M HN 0.029 nan 8.290 nan 0.000 0.444 27 S N 1.278 116.892 115.700 -0.144 0.000 2.537 27 S HA 0.866 5.337 4.470 0.002 0.000 0.270 27 S C -1.203 173.291 174.600 -0.176 0.000 1.142 27 S CA -1.053 57.077 58.200 -0.117 0.000 0.870 27 S CB 1.851 65.000 63.200 -0.085 0.000 1.112 27 S HN 0.810 nan 8.310 nan 0.000 0.466 28 A N 1.721 124.466 122.820 -0.124 0.000 2.249 28 A HA 0.787 5.107 4.320 0.002 0.000 0.314 28 A C -0.029 177.495 177.584 -0.100 0.000 1.290 28 A CA -0.627 51.331 52.037 -0.131 0.000 0.893 28 A CB -0.150 18.840 19.000 -0.016 0.000 1.165 28 A HN 1.915 nan 8.150 nan 0.000 0.530 29 V N 0.647 120.477 119.914 -0.140 0.000 3.049 29 V HA 0.586 4.707 4.120 0.002 0.000 0.309 29 V C -2.699 173.307 176.094 -0.147 0.000 1.148 29 V CA -1.917 60.307 62.300 -0.125 0.000 0.990 29 V CB 1.632 33.375 31.823 -0.132 0.000 1.039 29 V HN 0.434 nan 8.190 nan 0.000 0.430 30 P HA -0.148 nan 4.420 nan 0.000 0.216 30 P C 1.465 178.670 177.300 -0.158 0.000 1.150 30 P CA 1.935 64.967 63.100 -0.113 0.000 0.837 30 P CB 0.151 31.804 31.700 -0.079 0.000 0.786 31 E N -0.021 120.063 120.200 -0.194 0.000 2.265 31 E HA -0.127 4.224 4.350 0.002 0.000 0.196 31 E C 1.445 177.696 176.600 -0.581 0.000 0.996 31 E CA 1.220 57.465 56.400 -0.257 0.000 0.832 31 E CB -0.693 28.897 29.700 -0.182 0.000 0.756 31 E HN 0.148 nan 8.360 nan 0.000 0.491 32 A N 0.909 123.340 122.820 -0.649 0.000 2.308 32 A HA 0.524 4.845 4.320 0.002 0.000 0.217 32 A C 1.076 178.562 177.584 -0.163 0.000 1.216 32 A CA 0.174 51.676 52.037 -0.892 0.000 0.864 32 A CB 0.096 18.688 19.000 -0.681 0.000 0.902 32 A HN 0.332 nan 8.150 nan 0.000 0.499 33 A N -0.516 122.239 122.820 -0.109 0.000 2.450 33 A HA 0.413 4.734 4.320 0.002 0.000 0.255 33 A C 0.709 178.220 177.584 -0.122 0.000 1.096 33 A CA 0.410 52.400 52.037 -0.079 0.000 0.778 33 A CB -0.025 18.904 19.000 -0.119 0.000 1.031 33 A HN 0.643 nan 8.150 nan 0.000 0.494 34 H N 2.439 121.163 119.070 -0.576 0.000 2.355 34 H HA 0.206 4.762 4.556 0.001 0.000 0.312 34 H C 0.502 175.408 175.328 -0.703 0.000 1.051 34 H CA 1.557 56.899 56.048 -1.177 0.000 1.389 34 H CB 0.207 28.835 29.762 -1.890 0.000 1.455 34 H HN 0.764 nan 8.280 nan 0.000 0.575 35 N N -0.572 117.778 118.700 -0.584 0.000 2.381 35 N HA 0.439 5.180 4.740 0.002 0.000 0.294 35 N C -0.424 174.947 175.510 -0.232 0.000 1.216 35 N CA -0.323 52.464 53.050 -0.438 0.000 0.803 35 N CB 2.349 40.625 38.487 -0.353 0.000 1.372 35 N HN 0.632 nan 8.380 nan 0.000 0.500 36 G N 0.065 108.757 108.800 -0.180 0.000 2.601 36 G HA2 -0.237 3.724 3.960 0.002 0.000 0.252 36 G HA3 -0.237 3.724 3.960 0.002 0.000 0.252 36 G C 0.515 175.353 174.900 -0.103 0.000 1.294 36 G CA 0.113 45.147 45.100 -0.111 0.000 0.912 36 G HN 0.729 nan 8.290 nan 0.000 0.574 37 A N -1.085 121.695 122.820 -0.068 0.000 2.081 37 A HA 0.643 4.964 4.320 0.002 0.000 0.214 37 A C 1.136 178.683 177.584 -0.060 0.000 1.158 37 A CA 1.605 53.605 52.037 -0.060 0.000 0.724 37 A CB -0.051 18.924 19.000 -0.041 0.000 0.826 37 A HN 1.025 nan 8.150 nan 0.000 0.463 38 L N -1.980 119.217 121.223 -0.044 0.000 2.371 38 L HA 0.729 5.070 4.340 0.002 0.000 0.262 38 L C 0.132 176.990 176.870 -0.020 0.000 1.006 38 L CA -0.719 54.100 54.840 -0.035 0.000 0.818 38 L CB 2.300 44.362 42.059 0.005 0.000 1.354 38 L HN 0.184 nan 8.230 nan 0.000 0.415 39 G N 0.598 109.349 108.800 -0.082 0.000 2.680 39 G HA2 0.609 4.570 3.960 0.002 0.000 0.290 39 G HA3 0.609 4.570 3.960 0.002 0.000 0.290 39 G C -2.132 172.551 174.900 -0.362 0.000 1.355 39 G CA -0.669 44.363 45.100 -0.114 0.000 0.903 39 G HN 0.336 nan 8.290 nan 0.000 0.474 40 L N 0.348 121.130 121.223 -0.735 0.000 2.276 40 L HA 0.631 4.972 4.340 0.002 0.000 0.286 40 L C 0.274 176.835 176.870 -0.515 0.000 1.061 40 L CA -0.598 53.673 54.840 -0.949 0.000 0.807 40 L CB 1.049 42.032 42.059 -1.794 0.000 1.177 40 L HN 0.472 nan 8.230 nan 0.000 0.429 41 K N 6.183 126.365 120.400 -0.364 0.000 2.265 41 K HA 0.531 4.852 4.320 0.002 0.000 0.267 41 K C -1.276 175.184 176.600 -0.233 0.000 0.994 41 K CA -0.453 55.721 56.287 -0.188 0.000 0.860 41 K CB 0.724 33.175 32.500 -0.081 0.000 1.099 41 K HN 0.698 nan 8.250 nan 0.000 0.448 42 I N 3.958 124.365 120.570 -0.272 0.000 2.330 42 I HA 0.250 4.421 4.170 0.002 0.000 0.289 42 I C 0.779 176.788 176.117 -0.179 0.000 1.001 42 I CA -0.962 60.195 61.300 -0.239 0.000 1.193 42 I CB 1.639 39.464 38.000 -0.292 0.000 1.345 42 I HN 0.736 nan 8.210 nan 0.000 0.461 43 G N 4.380 113.110 108.800 -0.117 0.000 2.398 43 G HA2 0.381 4.342 3.960 0.002 0.000 0.246 43 G HA3 0.381 4.342 3.960 0.002 0.000 0.246 43 G C 0.489 175.345 174.900 -0.073 0.000 1.289 43 G CA -0.230 44.821 45.100 -0.081 0.000 0.869 43 G HN 0.766 nan 8.290 nan 0.000 0.543 44 G N -0.529 108.237 108.800 -0.057 0.000 2.653 44 G HA2 0.532 4.493 3.960 0.002 0.000 0.265 44 G HA3 0.532 4.493 3.960 0.002 0.000 0.265 44 G C 1.145 176.024 174.900 -0.034 0.000 1.237 44 G CA 0.258 45.335 45.100 -0.037 0.000 0.946 44 G HN 1.940 nan 8.290 nan 0.000 0.522 45 G N -1.350 107.432 108.800 -0.030 0.000 2.238 45 G HA2 -0.137 3.824 3.960 0.002 0.000 0.217 45 G HA3 -0.137 3.824 3.960 0.002 0.000 0.217 45 G C 0.269 175.158 174.900 -0.018 0.000 0.996 45 G CA 0.939 46.025 45.100 -0.023 0.000 0.632 45 G HN 1.427 nan 8.290 nan 0.000 0.503 46 K N -0.867 119.517 120.400 -0.026 0.000 2.575 46 K HA 0.801 5.122 4.320 0.002 0.000 0.279 46 K C -0.258 176.305 176.600 -0.063 0.000 0.969 46 K CA -0.394 55.881 56.287 -0.019 0.000 0.868 46 K CB 1.275 33.777 32.500 0.004 0.000 1.457 46 K HN 1.252 nan 8.250 nan 0.000 0.426 47 A N 0.995 123.777 122.820 -0.063 0.000 2.488 47 A HA 0.611 4.932 4.320 0.002 0.000 0.249 47 A C -0.256 177.153 177.584 -0.292 0.000 1.083 47 A CA 0.443 52.346 52.037 -0.224 0.000 0.768 47 A CB -0.256 18.712 19.000 -0.054 0.000 1.017 47 A HN 1.030 nan 8.150 nan 0.000 0.496 48 A N 1.449 123.900 122.820 -0.616 0.000 2.608 48 A HA 0.918 5.239 4.320 0.002 0.000 0.292 48 A C -0.109 177.312 177.584 -0.273 0.000 1.066 48 A CA 0.089 51.962 52.037 -0.272 0.000 0.676 48 A CB 0.941 19.894 19.000 -0.077 0.000 1.277 48 A HN 2.514 nan 8.150 nan 0.000 0.413 49 G N -1.357 107.571 108.800 0.213 0.000 2.427 49 G HA2 0.865 4.826 3.960 0.002 0.000 0.306 49 G HA3 0.865 4.826 3.960 0.002 0.000 0.306 49 G C -0.325 174.567 174.900 -0.014 0.000 1.280 49 G CA 0.375 45.630 45.100 0.258 0.000 0.837 49 G HN 2.230 nan 8.290 nan 0.000 0.482 50 G N -2.392 106.141 108.800 -0.446 0.000 2.550 50 G HA2 0.953 4.914 3.960 0.002 0.000 0.293 50 G HA3 0.953 4.914 3.960 0.002 0.000 0.293 50 G C -0.361 173.954 174.900 -0.975 0.000 1.402 50 G CA 0.526 44.894 45.100 -1.219 0.000 0.784 50 G HN 2.074 nan 8.290 nan 0.000 0.482 51 G N -1.727 106.737 108.800 -0.561 0.000 2.490 51 G HA2 0.608 4.569 3.960 0.002 0.000 0.308 51 G HA3 0.608 4.569 3.960 0.002 0.000 0.308 51 G C -1.894 173.139 174.900 0.223 0.000 1.286 51 G CA -0.302 44.885 45.100 0.146 0.000 0.825 51 G HN 0.674 nan 8.290 nan 0.000 0.479 52 Q N -0.196 119.701 119.800 0.163 0.000 2.295 52 Q HA 0.324 4.665 4.340 0.002 0.000 0.268 52 Q C -1.825 174.188 176.000 0.022 0.000 1.010 52 Q CA -0.751 55.015 55.803 -0.062 0.000 0.856 52 Q CB 2.339 30.819 28.738 -0.430 0.000 1.349 52 Q HN 0.507 nan 8.270 nan 0.000 0.412 53 D N 3.820 124.229 120.400 0.014 0.000 2.348 53 D HA 0.316 4.957 4.640 0.002 0.000 0.253 53 D C -0.396 175.871 176.300 -0.056 0.000 1.161 53 D CA 0.459 54.465 54.000 0.009 0.000 0.876 53 D CB 0.740 41.551 40.800 0.018 0.000 1.160 53 D HN 0.398 nan 8.370 nan 0.000 0.459 54 I N 3.869 124.400 120.570 -0.066 0.000 2.493 54 I HA 0.180 4.351 4.170 0.002 0.000 0.279 54 I C -2.456 173.563 176.117 -0.162 0.000 1.045 54 I CA -2.109 59.127 61.300 -0.107 0.000 1.106 54 I CB 2.061 40.003 38.000 -0.098 0.000 1.216 54 I HN -0.095 nan 8.210 nan 0.000 0.459 55 P HA 0.203 nan 4.420 nan 0.000 0.267 55 P C -0.760 176.394 177.300 -0.242 0.000 1.205 55 P CA 0.285 63.239 63.100 -0.243 0.000 0.765 55 P CB 0.577 32.182 31.700 -0.157 0.000 0.828 56 L N 2.894 123.888 121.223 -0.382 0.000 2.319 56 L HA 0.478 4.818 4.340 0.002 0.000 0.267 56 L C 0.660 177.550 176.870 0.034 0.000 1.011 56 L CA -1.218 53.504 54.840 -0.198 0.000 0.818 56 L CB 1.521 43.394 42.059 -0.310 0.000 1.316 56 L HN 0.191 nan 8.230 nan 0.000 0.432 57 K N 2.012 122.577 120.400 0.275 0.000 2.270 57 K HA 0.279 4.600 4.320 0.002 0.000 0.276 57 K C -2.370 174.476 176.600 0.410 0.000 1.023 57 K CA -1.527 54.932 56.287 0.286 0.000 0.955 57 K CB 0.265 32.880 32.500 0.192 0.000 0.975 57 K HN 0.256 nan 8.250 nan 0.000 0.471 58 P HA -0.000 nan 4.420 nan 0.000 0.272 58 P C -0.901 176.432 177.300 0.055 0.000 1.240 58 P CA -0.135 63.035 63.100 0.118 0.000 0.791 58 P CB 0.177 31.893 31.700 0.028 0.000 0.978 59 N N -2.532 116.156 118.700 -0.019 0.000 2.721 59 N HA -0.128 4.613 4.740 0.002 0.000 0.249 59 N C -0.855 174.648 175.510 -0.012 0.000 1.072 59 N CA 0.903 53.945 53.050 -0.014 0.000 0.710 59 N CB -1.590 36.886 38.487 -0.019 0.000 0.993 59 N HN 0.442 nan 8.380 nan 0.000 0.547 60 T N -0.249 114.313 114.554 0.012 0.000 2.861 60 T HA 0.380 4.731 4.350 0.002 0.000 0.287 60 T C 0.070 174.647 174.700 -0.205 0.000 1.003 60 T CA -0.547 61.487 62.100 -0.110 0.000 0.977 60 T CB 1.869 70.666 68.868 -0.118 0.000 0.996 60 T HN -0.083 nan 8.240 nan 0.000 0.448 61 T N 3.524 117.873 114.554 -0.341 0.000 2.771 61 T HA 0.486 4.837 4.350 0.002 0.000 0.291 61 T C -0.949 173.383 174.700 -0.613 0.000 0.954 61 T CA -0.136 61.750 62.100 -0.356 0.000 1.045 61 T CB -0.021 68.719 68.868 -0.213 0.000 0.917 61 T HN 0.389 nan 8.240 nan 0.000 0.484 62 Y N 1.822 121.778 120.300 -0.573 0.000 2.485 62 Y HA 0.530 5.082 4.550 0.003 0.000 0.345 62 Y C 0.196 175.850 175.900 -0.409 0.000 0.998 62 Y CA -1.444 56.330 58.100 -0.543 0.000 1.059 62 Y CB 1.252 39.249 38.460 -0.771 0.000 1.234 62 Y HN 0.368 nan 8.280 nan 0.000 0.461 63 I N 3.987 124.555 120.570 -0.004 0.000 2.331 63 I HA 0.189 4.360 4.170 0.002 0.000 0.292 63 I C -0.756 175.486 176.117 0.208 0.000 0.998 63 I CA -0.614 60.748 61.300 0.103 0.000 1.267 63 I CB 1.288 39.374 38.000 0.143 0.000 1.386 63 I HN 0.406 nan 8.210 nan 0.000 0.476 64 L N 7.000 128.399 121.223 0.292 0.000 2.282 64 L HA 0.827 5.168 4.340 0.002 0.000 0.288 64 L C -0.075 176.941 176.870 0.244 0.000 1.033 64 L CA 0.254 55.283 54.840 0.316 0.000 0.807 64 L CB 1.471 43.743 42.059 0.354 0.000 1.209 64 L HN 0.642 nan 8.230 nan 0.000 0.423 65 G N 3.214 112.201 108.800 0.311 0.000 2.660 65 G HA2 0.893 4.854 3.960 0.002 0.000 0.294 65 G HA3 0.893 4.854 3.960 0.002 0.000 0.294 65 G C -1.961 173.171 174.900 0.388 0.000 1.369 65 G CA -0.149 45.095 45.100 0.240 0.000 0.912 65 G HN 1.049 nan 8.290 nan 0.000 0.479 66 A N -0.293 122.656 122.820 0.215 0.000 2.597 66 A HA 0.720 5.041 4.320 0.002 0.000 0.292 66 A C -2.341 175.404 177.584 0.269 0.000 1.057 66 A CA -0.797 51.466 52.037 0.377 0.000 0.674 66 A CB 0.806 20.007 19.000 0.336 0.000 1.278 66 A HN 0.716 nan 8.150 nan 0.000 0.416 67 W N 0.507 121.987 121.300 0.300 0.000 2.478 67 W HA 0.683 5.343 4.660 -0.001 0.000 0.318 67 W C 0.273 176.869 176.519 0.127 0.000 1.062 67 W CA 0.580 58.050 57.345 0.208 0.000 1.210 67 W CB 2.232 31.632 29.460 -0.100 0.000 1.325 67 W HN 1.180 nan 8.180 nan 0.000 0.496 68 A N 3.290 126.247 122.820 0.228 0.000 2.594 68 A HA 0.933 5.254 4.320 0.002 0.000 0.291 68 A C -1.288 176.177 177.584 -0.200 0.000 1.105 68 A CA -1.069 50.873 52.037 -0.158 0.000 0.694 68 A CB 2.100 20.599 19.000 -0.836 0.000 1.291 68 A HN 0.600 nan 8.150 nan 0.000 0.410 69 K N 0.305 120.350 120.400 -0.591 0.000 2.572 69 K HA 0.613 4.934 4.320 0.002 0.000 0.263 69 K C -1.968 174.220 176.600 -0.687 0.000 0.932 69 K CA -0.621 55.339 56.287 -0.545 0.000 0.838 69 K CB 0.961 32.986 32.500 -0.792 0.000 1.366 69 K HN 0.332 nan 8.250 nan 0.000 0.425 70 F N 2.212 121.912 119.950 -0.417 0.000 2.375 70 F HA 0.132 4.660 4.527 0.002 0.000 0.333 70 F C 1.360 176.860 175.800 -0.501 0.000 1.104 70 F CA -0.088 57.641 58.000 -0.452 0.000 1.149 70 F CB 1.192 40.035 39.000 -0.262 0.000 1.190 70 F HN 0.823 nan 8.300 nan 0.000 0.533 71 D N -0.588 119.583 120.400 -0.381 0.000 2.340 71 D HA 0.046 4.687 4.640 0.002 0.000 0.220 71 D C 0.140 176.346 176.300 -0.156 0.000 1.039 71 D CA 0.394 54.182 54.000 -0.353 0.000 0.866 71 D CB 0.451 40.981 40.800 -0.450 0.000 0.913 71 D HN 0.233 nan 8.370 nan 0.000 0.523 72 S N -1.008 114.635 115.700 -0.096 0.000 2.567 72 S HA 0.242 4.713 4.470 0.002 0.000 0.270 72 S C -1.427 173.103 174.600 -0.116 0.000 1.152 72 S CA -1.013 57.134 58.200 -0.087 0.000 0.835 72 S CB 1.350 64.499 63.200 -0.087 0.000 1.115 72 S HN 0.085 nan 8.310 nan 0.000 0.459 73 K N 2.945 123.270 120.400 -0.125 0.000 2.419 73 K HA 0.197 4.518 4.320 0.002 0.000 0.282 73 K C -2.128 174.307 176.600 -0.275 0.000 1.056 73 K CA -0.946 55.239 56.287 -0.170 0.000 1.035 73 K CB 0.205 32.636 32.500 -0.114 0.000 0.921 73 K HN 0.354 nan 8.250 nan 0.000 0.472 74 P HA 0.116 nan 4.420 nan 0.000 0.278 74 P C -0.523 176.574 177.300 -0.338 0.000 1.258 74 P CA -0.313 62.423 63.100 -0.607 0.000 0.811 74 P CB 1.525 32.432 31.700 -1.321 0.000 1.063 75 A N 1.207 123.874 122.820 -0.256 0.000 1.956 75 A HA 0.331 4.652 4.320 0.002 0.000 0.212 75 A C 1.413 178.921 177.584 -0.126 0.000 1.188 75 A CA 1.519 53.466 52.037 -0.151 0.000 0.675 75 A CB -1.002 17.937 19.000 -0.103 0.000 0.845 75 A HN 0.635 nan 8.150 nan 0.000 0.455 76 G N -1.115 107.602 108.800 -0.138 0.000 3.019 76 G HA2 0.490 4.451 3.960 0.002 0.000 0.152 76 G HA3 0.490 4.451 3.960 0.002 0.000 0.152 76 G C 0.055 174.923 174.900 -0.053 0.000 1.320 76 G CA 0.570 45.634 45.100 -0.060 0.000 1.013 76 G HN 0.753 nan 8.290 nan 0.000 0.593 77 T N -3.091 111.512 114.554 0.083 0.000 2.887 77 T HA 0.633 4.984 4.350 0.002 0.000 0.292 77 T C -1.449 173.529 174.700 0.463 0.000 1.087 77 T CA -0.678 61.568 62.100 0.242 0.000 1.009 77 T CB 2.078 71.056 68.868 0.185 0.000 1.203 77 T HN 0.596 nan 8.240 nan 0.000 0.518 78 F N 1.247 121.464 119.950 0.445 0.000 2.458 78 F HA 0.654 5.182 4.527 0.001 0.000 0.336 78 F C -1.387 174.596 175.800 0.304 0.000 1.114 78 F CA -1.047 57.098 58.000 0.240 0.000 0.987 78 F CB 1.321 40.279 39.000 -0.070 0.000 1.130 78 F HN 0.530 nan 8.300 nan 0.000 0.458 79 D N 5.290 125.369 120.400 -0.535 0.000 2.375 79 D HA 0.372 5.013 4.640 0.002 0.000 0.247 79 D C -0.961 175.003 176.300 -0.561 0.000 1.061 79 D CA -0.220 53.586 54.000 -0.324 0.000 0.834 79 D CB 2.416 43.226 40.800 0.016 0.000 1.247 79 D HN 0.474 nan 8.370 nan 0.000 0.489 80 V N 1.069 120.832 119.914 -0.253 0.000 2.417 80 V HA 0.708 4.829 4.120 0.002 0.000 0.291 80 V C -1.053 175.060 176.094 0.030 0.000 1.024 80 V CA -0.251 62.006 62.300 -0.072 0.000 0.861 80 V CB 1.388 33.251 31.823 0.066 0.000 0.985 80 V HN 0.302 nan 8.190 nan 0.000 0.436 81 V N 5.856 125.806 119.914 0.059 0.000 2.760 81 V HA 0.529 4.650 4.120 0.002 0.000 0.309 81 V C -0.314 175.797 176.094 0.028 0.000 1.077 81 V CA -0.659 61.650 62.300 0.015 0.000 0.910 81 V CB 1.944 33.763 31.823 -0.008 0.000 1.008 81 V HN 0.775 nan 8.190 nan 0.000 0.424 82 V N 5.260 125.145 119.914 -0.048 0.000 2.394 82 V HA 0.555 4.676 4.120 0.002 0.000 0.282 82 V C -0.149 175.820 176.094 -0.208 0.000 1.031 82 V CA -0.314 61.948 62.300 -0.063 0.000 0.881 82 V CB 1.446 33.188 31.823 -0.135 0.000 0.982 82 V HN 1.046 nan 8.190 nan 0.000 0.451 83 Q N 5.393 125.098 119.800 -0.157 0.000 2.359 83 Q HA 0.810 5.151 4.340 0.002 0.000 0.274 83 Q C -1.663 174.230 176.000 -0.178 0.000 1.074 83 Q CA -0.913 54.615 55.803 -0.459 0.000 0.810 83 Q CB 2.904 31.347 28.738 -0.492 0.000 1.342 83 Q HN 0.753 nan 8.270 nan 0.000 0.427 84 Y N -2.788 117.312 120.300 -0.333 0.000 2.702 84 Y HA 0.434 4.985 4.550 0.003 0.000 0.336 84 Y C -1.288 174.603 175.900 -0.015 0.000 1.203 84 Y CA -1.292 56.809 58.100 0.003 0.000 1.072 84 Y CB 0.906 39.466 38.460 0.168 0.000 1.327 84 Y HN 0.643 nan 8.280 nan 0.000 0.456 85 H N 2.348 121.691 119.070 0.455 0.000 2.525 85 H HA 0.468 5.024 4.556 0.001 0.000 0.339 85 H C -0.185 175.364 175.328 0.367 0.000 1.109 85 H CA -0.418 55.844 56.048 0.356 0.000 1.352 85 H CB 1.683 31.605 29.762 0.268 0.000 1.461 85 H HN 0.545 nan 8.280 nan 0.000 0.533 86 L N 1.627 123.059 121.223 0.349 0.000 2.475 86 L HA 0.167 4.508 4.340 0.002 0.000 0.253 86 L C 0.708 177.697 176.870 0.199 0.000 1.198 86 L CA -0.360 54.629 54.840 0.248 0.000 0.814 86 L CB 0.346 42.494 42.059 0.149 0.000 1.134 86 L HN 0.369 nan 8.230 nan 0.000 0.478 87 K N 1.259 121.733 120.400 0.124 0.000 2.290 87 K HA 0.187 4.508 4.320 0.002 0.000 0.250 87 K C -1.192 175.445 176.600 0.060 0.000 1.092 87 K CA -0.252 56.087 56.287 0.087 0.000 1.006 87 K CB 0.040 32.578 32.500 0.064 0.000 1.549 87 K HN 0.609 nan 8.250 nan 0.000 0.436 88 D N 0.891 121.329 120.400 0.063 0.000 2.958 88 D HA 0.252 4.893 4.640 0.002 0.000 0.306 88 D C 0.731 177.054 176.300 0.038 0.000 1.226 88 D CA -0.460 53.567 54.000 0.045 0.000 1.032 88 D CB 0.009 40.836 40.800 0.044 0.000 1.400 88 D HN 0.055 nan 8.370 nan 0.000 0.587 89 A N -0.530 122.307 122.820 0.030 0.000 1.978 89 A HA -0.148 4.173 4.320 0.002 0.000 0.220 89 A C 1.326 178.924 177.584 0.024 0.000 1.170 89 A CA 2.392 54.442 52.037 0.022 0.000 0.636 89 A CB -1.279 17.731 19.000 0.017 0.000 0.810 89 A HN 0.730 nan 8.150 nan 0.000 0.448 90 N N -3.458 115.262 118.700 0.034 0.000 2.160 90 N HA 0.078 4.819 4.740 0.002 0.000 0.226 90 N C -0.319 175.229 175.510 0.064 0.000 1.256 90 N CA 0.059 53.132 53.050 0.037 0.000 0.890 90 N CB 0.105 38.612 38.487 0.033 0.000 1.116 90 N HN 0.077 nan 8.380 nan 0.000 0.517 91 N N 0.703 119.452 118.700 0.081 0.000 2.667 91 N HA -0.150 4.591 4.740 0.002 0.000 0.263 91 N C -1.046 174.601 175.510 0.228 0.000 1.038 91 N CA 1.215 54.352 53.050 0.146 0.000 0.749 91 N CB -1.883 36.671 38.487 0.111 0.000 0.892 91 N HN 0.426 nan 8.380 nan 0.000 0.546 92 T N 0.978 115.619 114.554 0.144 0.000 2.867 92 T HA -0.151 4.200 4.350 0.002 0.000 0.290 92 T C 0.434 175.208 174.700 0.124 0.000 1.025 92 T CA 0.300 62.464 62.100 0.106 0.000 1.146 92 T CB 0.264 69.157 68.868 0.043 0.000 1.024 92 T HN 0.179 nan 8.240 nan 0.000 0.519 93 Y N 4.414 124.635 120.300 -0.132 0.000 2.336 93 Y HA 0.457 5.008 4.550 0.002 0.000 0.335 93 Y C 0.045 175.742 175.900 -0.338 0.000 1.046 93 Y CA -1.378 56.507 58.100 -0.358 0.000 1.198 93 Y CB 0.510 38.714 38.460 -0.428 0.000 1.182 93 Y HN 0.493 nan 8.280 nan 0.000 0.502 94 V N 4.002 123.441 119.914 -0.792 0.000 2.680 94 V HA 0.675 4.796 4.120 0.002 0.000 0.309 94 V C -1.195 174.225 176.094 -1.124 0.000 1.052 94 V CA -0.827 60.983 62.300 -0.817 0.000 0.908 94 V CB 1.957 33.358 31.823 -0.703 0.000 1.001 94 V HN 0.756 nan 8.190 nan 0.000 0.431 95 Q N 3.119 122.381 119.800 -0.896 0.000 2.292 95 Q HA 0.504 4.845 4.340 0.002 0.000 0.270 95 Q C -1.503 174.069 176.000 -0.713 0.000 1.024 95 Q CA -0.577 54.756 55.803 -0.785 0.000 0.768 95 Q CB 2.225 30.662 28.738 -0.500 0.000 1.250 95 Q HN 0.895 nan 8.270 nan 0.000 0.447 96 H N 3.413 122.251 119.070 -0.387 0.000 2.597 96 H HA 0.419 4.977 4.556 0.003 0.000 0.303 96 H C -0.463 174.753 175.328 -0.187 0.000 1.057 96 H CA -0.193 55.682 56.048 -0.288 0.000 1.261 96 H CB 0.572 30.064 29.762 -0.450 0.000 1.397 96 H HN 0.492 nan 8.280 nan 0.000 0.461 97 I N 4.684 125.229 120.570 -0.043 0.000 2.418 97 I HA 0.195 4.366 4.170 0.002 0.000 0.287 97 I C -0.165 175.928 176.117 -0.039 0.000 1.008 97 I CA -0.552 60.720 61.300 -0.047 0.000 1.104 97 I CB 2.003 39.965 38.000 -0.065 0.000 1.264 97 I HN 0.260 nan 8.210 nan 0.000 0.438 98 L N 6.679 127.881 121.223 -0.036 0.000 2.275 98 L HA 0.439 4.780 4.340 0.002 0.000 0.288 98 L C -0.243 176.549 176.870 -0.130 0.000 1.046 98 L CA -0.492 54.276 54.840 -0.120 0.000 0.805 98 L CB 0.639 42.651 42.059 -0.078 0.000 1.193 98 L HN 0.571 nan 8.230 nan 0.000 0.426 99 N N 3.654 122.228 118.700 -0.209 0.000 2.400 99 N HA 0.518 5.259 4.740 0.002 0.000 0.288 99 N C -1.159 174.228 175.510 -0.204 0.000 1.024 99 N CA -0.293 52.701 53.050 -0.092 0.000 0.894 99 N CB 2.073 40.539 38.487 -0.034 0.000 1.173 99 N HN 0.257 nan 8.380 nan 0.000 0.487 100 F N 1.110 121.131 119.950 0.119 0.000 2.520 100 F HA 0.296 4.823 4.527 0.001 0.000 0.322 100 F C 0.973 176.958 175.800 0.309 0.000 1.103 100 F CA -0.857 57.269 58.000 0.208 0.000 0.926 100 F CB 1.475 40.657 39.000 0.304 0.000 1.154 100 F HN 0.444 nan 8.300 nan 0.000 0.453 101 N N -0.277 118.656 118.700 0.389 0.000 2.167 101 N HA 0.114 4.855 4.740 0.002 0.000 0.234 101 N C -0.729 174.920 175.510 0.232 0.000 1.312 101 N CA -0.282 52.934 53.050 0.277 0.000 0.861 101 N CB -0.052 38.472 38.487 0.063 0.000 1.217 101 N HN 0.400 nan 8.380 nan 0.000 0.504 102 E N -0.102 120.284 120.200 0.309 0.000 2.349 102 E HA 0.294 4.645 4.350 0.002 0.000 0.265 102 E C 0.669 177.365 176.600 0.160 0.000 1.064 102 E CA -0.043 56.478 56.400 0.201 0.000 0.886 102 E CB 1.077 30.905 29.700 0.214 0.000 1.036 102 E HN 0.350 nan 8.360 nan 0.000 0.413 103 T N -2.318 112.278 114.554 0.071 0.000 3.134 103 T HA 0.223 4.574 4.350 0.002 0.000 0.260 103 T C -0.186 174.494 174.700 -0.033 0.000 1.027 103 T CA -0.481 61.617 62.100 -0.003 0.000 0.913 103 T CB 0.096 68.955 68.868 -0.015 0.000 1.046 103 T HN 0.142 nan 8.240 nan 0.000 0.553 104 D N 0.442 120.860 120.400 0.029 0.000 2.457 104 D HA 0.271 4.912 4.640 0.002 0.000 0.240 104 D C -0.797 175.596 176.300 0.155 0.000 1.041 104 D CA -0.750 53.296 54.000 0.076 0.000 0.861 104 D CB 1.137 42.029 40.800 0.155 0.000 1.394 104 D HN 0.331 nan 8.370 nan 0.000 0.473 105 W N 1.215 122.656 121.300 0.236 0.000 2.520 105 W HA 0.058 4.720 4.660 0.004 0.000 0.337 105 W C 0.406 177.209 176.519 0.473 0.000 1.406 105 W CA 0.444 57.987 57.345 0.330 0.000 1.318 105 W CB 0.245 29.888 29.460 0.305 0.000 1.338 105 W HN -0.053 nan 8.180 nan 0.000 0.570 106 T N 4.440 119.435 114.554 0.735 0.000 2.848 106 T HA 0.188 4.539 4.350 0.002 0.000 0.285 106 T C -1.493 173.389 174.700 0.302 0.000 0.995 106 T CA -0.589 61.801 62.100 0.485 0.000 0.970 106 T CB 0.975 70.093 68.868 0.416 0.000 0.976 106 T HN 0.156 nan 8.240 nan 0.000 0.441 107 Y N 3.305 123.351 120.300 -0.423 0.000 2.328 107 Y HA 0.598 5.149 4.550 0.002 0.000 0.337 107 Y C -0.182 175.581 175.900 -0.229 0.000 1.008 107 Y CA -0.570 57.070 58.100 -0.767 0.000 1.129 107 Y CB 0.639 38.168 38.460 -1.551 0.000 1.185 107 Y HN 0.456 nan 8.280 nan 0.000 0.476 108 K N 5.535 125.500 120.400 -0.724 0.000 2.443 108 K HA 0.466 4.787 4.320 0.002 0.000 0.251 108 K C -1.517 174.624 176.600 -0.765 0.000 0.972 108 K CA -1.170 54.734 56.287 -0.639 0.000 0.833 108 K CB 2.785 34.913 32.500 -0.619 0.000 1.317 108 K HN 0.777 nan 8.250 nan 0.000 0.441 109 Q N 0.955 120.496 119.800 -0.432 0.000 2.435 109 Q HA 0.624 4.965 4.340 0.002 0.000 0.282 109 Q C -1.494 174.473 176.000 -0.056 0.000 1.020 109 Q CA -1.152 54.526 55.803 -0.207 0.000 0.820 109 Q CB 1.537 30.221 28.738 -0.091 0.000 1.436 109 Q HN 0.452 nan 8.270 nan 0.000 0.395 110 L N -1.037 120.214 121.223 0.046 0.000 2.397 110 L HA 0.867 5.208 4.340 0.002 0.000 0.251 110 L C -1.772 175.189 176.870 0.151 0.000 1.064 110 L CA -1.140 53.751 54.840 0.085 0.000 0.859 110 L CB 1.417 43.530 42.059 0.091 0.000 1.468 110 L HN 0.707 nan 8.230 nan 0.000 0.411 111 L N 1.388 122.695 121.223 0.140 0.000 2.365 111 L HA 0.885 5.226 4.340 0.002 0.000 0.273 111 L C -1.231 175.740 176.870 0.169 0.000 1.000 111 L CA -0.202 54.702 54.840 0.107 0.000 0.819 111 L CB 1.736 43.825 42.059 0.049 0.000 1.284 111 L HN 0.775 nan 8.230 nan 0.000 0.418 112 F N 0.264 120.182 119.950 -0.054 0.000 2.645 112 F HA 0.796 5.326 4.527 0.005 0.000 0.310 112 F C -1.075 174.712 175.800 -0.021 0.000 1.102 112 F CA -0.652 57.257 58.000 -0.152 0.000 0.952 112 F CB 1.679 40.288 39.000 -0.652 0.000 1.326 112 F HN 0.293 nan 8.300 nan 0.000 0.456 113 T N 1.308 115.921 114.554 0.097 0.000 2.786 113 T HA 0.460 4.811 4.350 0.002 0.000 0.283 113 T C -0.207 174.638 174.700 0.243 0.000 0.992 113 T CA -0.619 61.522 62.100 0.068 0.000 0.954 113 T CB 1.243 70.130 68.868 0.032 0.000 0.934 113 T HN 0.914 nan 8.240 nan 0.000 0.440 114 T N 2.933 117.639 114.554 0.254 0.000 2.900 114 T HA 0.363 4.714 4.350 0.002 0.000 0.307 114 T C -2.181 172.508 174.700 -0.019 0.000 1.065 114 T CA -1.372 60.858 62.100 0.218 0.000 1.105 114 T CB 0.218 69.245 68.868 0.264 0.000 0.979 114 T HN 0.263 nan 8.240 nan 0.000 0.544 115 P HA 0.150 nan 4.420 nan 0.000 0.275 115 P C 0.452 177.568 177.300 -0.306 0.000 1.270 115 P CA -0.260 62.714 63.100 -0.210 0.000 0.791 115 P CB 0.592 32.168 31.700 -0.205 0.000 1.089 116 D N -1.217 119.072 120.400 -0.185 0.000 2.178 116 D HA -0.048 4.593 4.640 0.002 0.000 0.202 116 D C 0.387 176.581 176.300 -0.177 0.000 0.974 116 D CA 1.123 55.040 54.000 -0.139 0.000 0.841 116 D CB -0.457 40.304 40.800 -0.066 0.000 0.953 116 D HN 0.105 nan 8.370 nan 0.000 0.478 117 V N 0.107 119.883 119.914 -0.232 0.000 2.733 117 V HA 0.329 4.450 4.120 0.002 0.000 0.306 117 V C -0.991 174.964 176.094 -0.231 0.000 1.084 117 V CA -1.001 61.209 62.300 -0.149 0.000 0.905 117 V CB 1.931 33.736 31.823 -0.029 0.000 1.010 117 V HN -0.121 nan 8.190 nan 0.000 0.424 118 F N 1.752 121.716 119.950 0.023 0.000 2.394 118 F HA 0.587 5.114 4.527 0.000 0.000 0.340 118 F C 1.459 177.309 175.800 0.083 0.000 1.105 118 F CA 0.044 58.067 58.000 0.037 0.000 1.124 118 F CB 1.703 40.687 39.000 -0.026 0.000 1.145 118 F HN 0.616 nan 8.300 nan 0.000 0.505 119 G N 0.662 109.658 108.800 0.327 0.000 2.603 119 G HA2 0.200 4.161 3.960 0.002 0.000 0.214 119 G HA3 0.200 4.161 3.960 0.002 0.000 0.214 119 G C 0.072 175.103 174.900 0.218 0.000 1.140 119 G CA 0.679 45.921 45.100 0.237 0.000 0.800 119 G HN 0.632 nan 8.290 nan 0.000 0.533 120 S N -1.715 114.177 115.700 0.320 0.000 2.625 120 S HA 0.516 4.987 4.470 0.002 0.000 0.271 120 S C -0.838 173.871 174.600 0.182 0.000 1.161 120 S CA -0.598 57.748 58.200 0.243 0.000 0.820 120 S CB 1.413 64.825 63.200 0.353 0.000 1.137 120 S HN -0.075 nan 8.310 nan 0.000 0.470 121 T N 3.701 118.304 114.554 0.081 0.000 2.834 121 T HA 0.421 4.772 4.350 0.002 0.000 0.298 121 T C -2.513 172.195 174.700 0.014 0.000 0.966 121 T CA -0.320 61.755 62.100 -0.041 0.000 1.141 121 T CB 0.186 69.030 68.868 -0.041 0.000 0.905 121 T HN 0.446 nan 8.240 nan 0.000 0.535 122 P HA 0.117 nan 4.420 nan 0.000 0.266 122 P C -0.559 176.777 177.300 0.059 0.000 1.195 122 P CA -0.153 62.971 63.100 0.041 0.000 0.768 122 P CB 0.449 32.075 31.700 -0.124 0.000 0.838 123 Q N 2.162 122.040 119.800 0.130 0.000 2.337 123 Q HA 0.457 4.798 4.340 0.002 0.000 0.270 123 Q C -1.600 174.493 176.000 0.155 0.000 1.043 123 Q CA -0.915 54.975 55.803 0.145 0.000 0.794 123 Q CB 1.123 29.978 28.738 0.195 0.000 1.281 123 Q HN 0.234 nan 8.270 nan 0.000 0.446 124 L N 3.474 124.797 121.223 0.168 0.000 2.260 124 L HA 0.706 5.047 4.340 0.002 0.000 0.289 124 L C -1.211 175.848 176.870 0.315 0.000 1.057 124 L CA 0.172 55.138 54.840 0.210 0.000 0.811 124 L CB 0.466 42.646 42.059 0.202 0.000 1.184 124 L HN 0.772 nan 8.230 nan 0.000 0.429 125 A N 6.342 129.348 122.820 0.311 0.000 2.337 125 A HA 0.772 5.093 4.320 0.002 0.000 0.329 125 A C -1.029 176.740 177.584 0.309 0.000 1.146 125 A CA -0.598 51.681 52.037 0.404 0.000 0.800 125 A CB 1.082 20.380 19.000 0.498 0.000 1.220 125 A HN 0.698 nan 8.150 nan 0.000 0.472 126 L N 2.576 123.982 121.223 0.306 0.000 2.324 126 L HA 0.360 4.701 4.340 0.002 0.000 0.274 126 L C -0.963 176.174 176.870 0.445 0.000 1.012 126 L CA -0.112 54.907 54.840 0.299 0.000 0.859 126 L CB 0.971 43.217 42.059 0.312 0.000 1.224 126 L HN 0.821 nan 8.230 nan 0.000 0.429 127 W N 5.666 127.019 121.300 0.089 0.000 2.393 127 W HA 0.281 4.942 4.660 0.001 0.000 0.315 127 W C -0.709 175.971 176.519 0.268 0.000 1.009 127 W CA -0.834 56.631 57.345 0.200 0.000 1.313 127 W CB 1.585 31.151 29.460 0.176 0.000 1.269 127 W HN 0.462 nan 8.180 nan 0.000 0.420 128 K N 4.161 124.435 120.400 -0.210 0.000 2.180 128 K HA 0.210 4.531 4.320 0.002 0.000 0.250 128 K C 1.082 177.327 176.600 -0.591 0.000 1.135 128 K CA 0.035 56.252 56.287 -0.117 0.000 1.037 128 K CB 0.306 32.762 32.500 -0.073 0.000 1.624 128 K HN 0.755 nan 8.250 nan 0.000 0.382 129 G N 2.455 110.919 108.800 -0.559 0.000 2.534 129 G HA2 -0.195 3.766 3.960 0.002 0.000 0.217 129 G HA3 -0.195 3.766 3.960 0.002 0.000 0.217 129 G C 0.420 175.267 174.900 -0.089 0.000 1.128 129 G CA 0.000 44.889 45.100 -0.352 0.000 0.784 129 G HN 0.705 nan 8.290 nan 0.000 0.542 130 D N 0.232 120.623 120.400 -0.015 0.000 2.506 130 D HA 0.160 4.801 4.640 0.002 0.000 0.234 130 D C 1.429 177.706 176.300 -0.038 0.000 1.143 130 D CA 1.060 55.053 54.000 -0.012 0.000 0.871 130 D CB 0.812 41.603 40.800 -0.014 0.000 1.190 130 D HN 0.077 nan 8.370 nan 0.000 0.459 131 T N -0.504 114.026 114.554 -0.041 0.000 3.182 131 T HA 0.226 4.577 4.350 0.002 0.000 0.277 131 T C 0.691 175.366 174.700 -0.042 0.000 1.013 131 T CA -0.083 61.997 62.100 -0.033 0.000 0.900 131 T CB -0.398 68.463 68.868 -0.012 0.000 1.098 131 T HN 0.325 nan 8.240 nan 0.000 0.543 132 S N 1.201 116.861 115.700 -0.067 0.000 2.640 132 S HA 0.374 4.845 4.470 0.002 0.000 0.262 132 S C 1.087 175.653 174.600 -0.057 0.000 1.232 132 S CA -0.792 57.363 58.200 -0.075 0.000 0.988 132 S CB 0.930 64.058 63.200 -0.121 0.000 1.034 132 S HN 0.262 nan 8.310 nan 0.000 0.569 133 K N 0.295 120.660 120.400 -0.057 0.000 2.432 133 K HA 0.164 4.485 4.320 0.002 0.000 0.196 133 K C 0.760 177.333 176.600 -0.045 0.000 1.038 133 K CA 0.483 56.742 56.287 -0.045 0.000 0.986 133 K CB -0.482 31.992 32.500 -0.042 0.000 0.782 133 K HN 0.696 nan 8.250 nan 0.000 0.485 134 A N 2.110 124.899 122.820 -0.052 0.000 2.548 134 A HA 0.022 4.343 4.320 0.002 0.000 0.247 134 A C -0.494 177.117 177.584 0.043 0.000 1.067 134 A CA -0.029 51.999 52.037 -0.015 0.000 0.757 134 A CB -0.198 18.770 19.000 -0.054 0.000 0.996 134 A HN 0.317 nan 8.150 nan 0.000 0.504 135 N N 0.990 119.651 118.700 -0.065 0.000 2.524 135 N HA 0.438 5.179 4.740 0.002 0.000 0.283 135 N C -0.566 174.717 175.510 -0.378 0.000 1.142 135 N CA -0.541 52.404 53.050 -0.174 0.000 0.984 135 N CB 1.163 39.537 38.487 -0.188 0.000 1.155 135 N HN 0.594 nan 8.380 nan 0.000 0.467 136 L N 3.152 124.070 121.223 -0.509 0.000 2.313 136 L HA 0.461 4.802 4.340 0.002 0.000 0.283 136 L C -1.502 174.969 176.870 -0.665 0.000 1.013 136 L CA -0.526 53.757 54.840 -0.928 0.000 0.816 136 L CB 0.395 41.753 42.059 -1.168 0.000 1.236 136 L HN 0.566 nan 8.230 nan 0.000 0.419 137 Y N 4.112 123.970 120.300 -0.738 0.000 2.360 137 Y HA 0.621 5.172 4.550 0.002 0.000 0.337 137 Y C 0.205 175.772 175.900 -0.555 0.000 1.039 137 Y CA -1.180 56.583 58.100 -0.560 0.000 1.109 137 Y CB 1.808 39.990 38.460 -0.464 0.000 1.201 137 Y HN 0.350 nan 8.280 nan 0.000 0.458 138 V N 3.379 123.167 119.914 -0.211 0.000 2.971 138 V HA 0.759 4.880 4.120 0.002 0.000 0.309 138 V C -1.687 174.476 176.094 0.116 0.000 1.130 138 V CA -0.282 61.974 62.300 -0.074 0.000 0.964 138 V CB 2.334 33.959 31.823 -0.330 0.000 1.029 138 V HN 0.852 nan 8.190 nan 0.000 0.427 139 D N 2.369 122.963 120.400 0.323 0.000 2.622 139 D HA 0.343 4.984 4.640 0.002 0.000 0.255 139 D C -1.321 175.183 176.300 0.341 0.000 1.246 139 D CA 0.207 54.409 54.000 0.337 0.000 0.795 139 D CB 2.066 42.935 40.800 0.115 0.000 1.369 139 D HN 0.742 nan 8.370 nan 0.000 0.425 140 D N 0.490 121.028 120.400 0.230 0.000 2.812 140 D HA -0.107 4.534 4.640 0.002 0.000 0.237 140 D C -0.347 176.048 176.300 0.158 0.000 1.162 140 D CA 0.532 54.621 54.000 0.148 0.000 0.740 140 D CB -1.088 39.925 40.800 0.354 0.000 1.000 140 D HN 0.090 nan 8.370 nan 0.000 0.416 141 V N 0.917 120.868 119.914 0.062 0.000 2.546 141 V HA 0.341 4.462 4.120 0.002 0.000 0.284 141 V C 0.272 176.353 176.094 -0.022 0.000 1.050 141 V CA -0.151 62.251 62.300 0.171 0.000 0.981 141 V CB 0.904 32.894 31.823 0.279 0.000 0.990 141 V HN 0.133 nan 8.190 nan 0.000 0.474 142 Y N 4.358 124.826 120.300 0.279 0.000 2.425 142 Y HA 0.717 5.266 4.550 -0.001 0.000 0.344 142 Y C -0.434 175.575 175.900 0.182 0.000 0.969 142 Y CA -0.885 57.349 58.100 0.223 0.000 1.052 142 Y CB 1.993 40.622 38.460 0.281 0.000 1.215 142 Y HN 0.464 nan 8.280 nan 0.000 0.451 143 L N 5.009 126.389 121.223 0.262 0.000 2.504 143 L HA 0.739 5.080 4.340 0.002 0.000 0.265 143 L C -1.692 175.285 176.870 0.179 0.000 0.975 143 L CA -0.672 54.296 54.840 0.214 0.000 0.864 143 L CB 1.573 43.727 42.059 0.159 0.000 1.212 143 L HN 0.445 nan 8.230 nan 0.000 0.416 144 V N 3.841 123.844 119.914 0.149 0.000 2.686 144 V HA 0.585 4.706 4.120 0.002 0.000 0.306 144 V C -0.602 175.506 176.094 0.023 0.000 1.065 144 V CA -0.469 61.861 62.300 0.050 0.000 0.894 144 V CB 2.000 33.715 31.823 -0.181 0.000 1.004 144 V HN 0.871 nan 8.190 nan 0.000 0.424 145 E N 4.134 124.302 120.200 -0.053 0.000 2.316 145 E HA 0.522 4.873 4.350 0.002 0.000 0.275 145 E C -0.363 176.090 176.600 -0.245 0.000 1.029 145 E CA -0.276 55.880 56.400 -0.406 0.000 0.871 145 E CB 1.620 31.085 29.700 -0.393 0.000 1.022 145 E HN 0.968 nan 8.360 nan 0.000 0.418 146 V N 0.000 119.754 119.914 -0.266 0.000 2.409 146 V HA 0.000 4.121 4.120 0.002 0.000 0.244 146 V CA 0.000 62.220 62.300 -0.134 0.000 1.235 146 V CB 0.000 31.782 31.823 -0.068 0.000 1.184 146 V HN 0.000 nan 8.190 nan 0.000 0.556