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 1s2j_1_A DATA FIRST_RESID 11 DATA SEQUENCE cPTIKLKRQW GGKPSLGLHY QVRPIRYVVI HHTVTGEcSG LLKcAEILQN DATA SEQUENCE MQAYHQNELD FNDISYNFLI GNDGIVYEGT GWGLRGAHTY GYNAIGTGIA DATA SEQUENCE FIGNFVDKLP SDAALQAAKD LLAcGVQQGE LSEDYALIAG SQVISTQSPG DATA SEQUENCE LTLYNEIQEW PHWLSNPHH 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 11 c HA 0.000 nan 4.570 nan 0.000 0.325 11 c C 0.000 174.076 174.090 -0.023 0.000 1.270 11 c CA 0.000 56.318 56.329 -0.018 0.000 1.963 11 c CB 0.000 42.505 42.510 -0.008 0.000 2.134 12 P HA 0.322 nan 4.420 nan 0.000 0.276 12 P C -0.371 176.903 177.300 -0.044 0.000 1.230 12 P CA 0.241 63.310 63.100 -0.052 0.000 0.776 12 P CB 0.584 32.234 31.700 -0.084 0.000 0.888 13 T N 3.637 118.166 114.554 -0.042 0.000 2.737 13 T HA 0.300 4.977 4.350 0.546 0.000 0.296 13 T C 0.798 175.467 174.700 -0.053 0.000 0.922 13 T CA -0.183 61.901 62.100 -0.028 0.000 1.079 13 T CB -0.040 68.817 68.868 -0.019 0.000 0.892 13 T HN 0.254 nan 8.240 nan 0.000 0.514 14 I N 3.081 123.638 120.570 -0.022 0.000 2.441 14 I HA 0.188 4.685 4.170 0.546 0.000 0.287 14 I C 0.717 176.838 176.117 0.007 0.000 1.049 14 I CA -0.674 60.613 61.300 -0.022 0.000 1.381 14 I CB 0.818 38.846 38.000 0.046 0.000 1.409 14 I HN 0.307 nan 8.210 nan 0.000 0.523 15 K N 7.512 127.889 120.400 -0.038 0.000 2.237 15 K HA 0.267 4.914 4.320 0.546 0.000 0.283 15 K C -0.614 176.138 176.600 0.253 0.000 1.080 15 K CA 0.094 56.423 56.287 0.070 0.000 0.965 15 K CB -0.316 32.150 32.500 -0.056 0.000 1.098 15 K HN 0.422 nan 8.250 nan 0.000 0.434 16 L N 3.430 124.753 121.223 0.166 0.000 2.482 16 L HA 0.023 4.691 4.340 0.546 0.000 0.273 16 L C 1.727 178.593 176.870 -0.006 0.000 1.228 16 L CA -0.349 54.562 54.840 0.118 0.000 0.827 16 L CB 0.218 42.309 42.059 0.053 0.000 1.099 16 L HN 0.604 nan 8.230 nan 0.000 0.494 17 K N 1.589 121.901 120.400 -0.148 0.000 2.034 17 K HA -0.239 4.409 4.320 0.546 0.000 0.214 17 K C 1.987 178.123 176.600 -0.773 0.000 1.051 17 K CA 2.163 58.077 56.287 -0.622 0.000 0.931 17 K CB -0.056 32.233 32.500 -0.352 0.000 0.715 17 K HN 0.467 nan 8.250 nan 0.000 0.446 18 R N 0.038 120.322 120.500 -0.361 0.000 2.105 18 R HA -0.120 4.548 4.340 0.546 0.000 0.239 18 R C 2.563 178.756 176.300 -0.178 0.000 1.135 18 R CA 1.815 57.767 56.100 -0.248 0.000 0.967 18 R CB -0.372 29.855 30.300 -0.122 0.000 0.861 18 R HN 0.380 nan 8.270 nan 0.000 0.442 19 Q N -0.104 119.634 119.800 -0.103 0.000 2.291 19 Q HA -0.115 4.553 4.340 0.546 0.000 0.206 19 Q C 1.036 177.134 176.000 0.163 0.000 0.976 19 Q CA 1.190 57.017 55.803 0.039 0.000 0.875 19 Q CB 0.069 28.861 28.738 0.091 0.000 0.927 19 Q HN 0.671 nan 8.270 nan 0.000 0.450 20 W N -1.941 119.419 121.300 0.100 0.000 3.102 20 W HA 0.487 5.440 4.660 0.488 0.000 0.401 20 W C 0.230 176.782 176.519 0.055 0.000 1.070 20 W CA 0.047 57.453 57.345 0.101 0.000 1.921 20 W CB 0.008 29.562 29.460 0.157 0.000 1.118 20 W HN 0.142 nan 8.180 nan 0.000 0.647 21 G N 1.467 110.231 108.800 -0.061 0.000 2.143 21 G HA2 -0.229 4.058 3.960 0.546 0.000 0.248 21 G HA3 -0.229 4.058 3.960 0.546 0.000 0.248 21 G C 0.497 175.281 174.900 -0.192 0.000 0.991 21 G CA -0.116 44.947 45.100 -0.061 0.000 0.689 21 G HN 0.687 nan 8.290 nan 0.000 0.522 22 G N -0.398 107.977 108.800 -0.708 0.000 2.503 22 G HA2 0.519 4.806 3.960 0.546 0.000 0.257 22 G HA3 0.519 4.806 3.960 0.546 0.000 0.257 22 G C 0.197 174.864 174.900 -0.388 0.000 1.214 22 G CA -0.324 44.298 45.100 -0.796 0.000 0.839 22 G HN 0.438 nan 8.290 nan 0.000 0.559 23 K N 1.683 121.972 120.400 -0.184 0.000 2.154 23 K HA 0.266 4.914 4.320 0.546 0.000 0.264 23 K C -2.231 174.312 176.600 -0.095 0.000 1.008 23 K CA -1.278 54.950 56.287 -0.099 0.000 0.937 23 K CB 1.147 33.632 32.500 -0.026 0.000 1.002 23 K HN 0.245 nan 8.250 nan 0.000 0.469 24 P HA -0.055 nan 4.420 nan 0.000 0.270 24 P C -0.510 176.775 177.300 -0.026 0.000 1.223 24 P CA -0.170 62.897 63.100 -0.054 0.000 0.785 24 P CB 0.691 32.365 31.700 -0.043 0.000 0.923 25 S N 1.112 116.800 115.700 -0.020 0.000 2.572 25 S HA 0.114 4.912 4.470 0.546 0.000 0.279 25 S C 1.113 175.705 174.600 -0.013 0.000 1.341 25 S CA -0.363 57.834 58.200 -0.005 0.000 1.043 25 S CB -0.380 62.811 63.200 -0.015 0.000 0.887 25 S HN 0.310 nan 8.310 nan 0.000 0.516 26 L N 3.526 124.750 121.223 0.000 0.000 2.558 26 L HA 0.338 5.006 4.340 0.546 0.000 0.225 26 L C 1.154 178.006 176.870 -0.030 0.000 1.128 26 L CA 0.180 55.016 54.840 -0.007 0.000 0.868 26 L CB -0.224 41.842 42.059 0.012 0.000 1.006 26 L HN 0.823 nan 8.230 nan 0.000 0.454 27 G N 0.472 109.240 108.800 -0.054 0.000 2.596 27 G HA2 0.418 4.706 3.960 0.546 0.000 0.300 27 G HA3 0.418 4.706 3.960 0.546 0.000 0.300 27 G C -1.320 173.458 174.900 -0.204 0.000 1.370 27 G CA -0.629 44.396 45.100 -0.125 0.000 1.170 27 G HN -0.107 nan 8.290 nan 0.000 0.594 28 L N 3.281 124.300 121.223 -0.340 0.000 2.289 28 L HA 0.538 5.205 4.340 0.546 0.000 0.285 28 L C -0.347 176.084 176.870 -0.731 0.000 1.049 28 L CA -0.866 53.705 54.840 -0.450 0.000 0.804 28 L CB 1.329 43.101 42.059 -0.478 0.000 1.195 28 L HN 0.465 nan 8.230 nan 0.000 0.428 29 H N 3.455 122.313 119.070 -0.353 0.000 2.800 29 H HA 0.267 5.144 4.556 0.535 0.000 0.322 29 H C -0.937 174.250 175.328 -0.234 0.000 0.979 29 H CA -0.556 55.322 56.048 -0.284 0.000 1.277 29 H CB 1.037 30.718 29.762 -0.135 0.000 1.484 29 H HN 0.435 nan 8.280 nan 0.000 0.512 30 Y N 1.615 121.977 120.300 0.103 0.000 2.411 30 Y HA 0.050 4.933 4.550 0.555 0.000 0.333 30 Y C 1.231 177.184 175.900 0.089 0.000 1.186 30 Y CA -0.010 58.139 58.100 0.080 0.000 1.381 30 Y CB 0.970 39.463 38.460 0.054 0.000 1.273 30 Y HN 0.411 nan 8.280 nan 0.000 0.546 31 Q N 1.704 121.657 119.800 0.254 0.000 2.205 31 Q HA 0.447 5.114 4.340 0.546 0.000 0.249 31 Q C -0.571 175.520 176.000 0.151 0.000 0.948 31 Q CA -1.196 54.713 55.803 0.177 0.000 0.895 31 Q CB 1.992 30.837 28.738 0.178 0.000 1.249 31 Q HN 0.628 nan 8.270 nan 0.000 0.458 32 V N -0.473 119.510 119.914 0.115 0.000 2.999 32 V HA 0.234 4.682 4.120 0.546 0.000 0.307 32 V C -0.131 176.015 176.094 0.086 0.000 1.084 32 V CA -0.222 62.131 62.300 0.087 0.000 1.155 32 V CB 0.454 32.321 31.823 0.074 0.000 0.975 32 V HN 0.747 nan 8.190 nan 0.000 0.490 33 R N 3.537 124.071 120.500 0.057 0.000 2.628 33 R HA 0.664 5.331 4.340 0.546 0.000 0.288 33 R C -2.587 173.726 176.300 0.022 0.000 0.980 33 R CA -1.630 54.492 56.100 0.038 0.000 0.891 33 R CB 1.955 32.266 30.300 0.018 0.000 1.188 33 R HN 0.885 nan 8.270 nan 0.000 0.450 34 P HA 0.229 nan 4.420 nan 0.000 0.276 34 P C -0.561 176.774 177.300 0.059 0.000 1.261 34 P CA -0.514 62.595 63.100 0.016 0.000 0.800 34 P CB 0.688 32.389 31.700 0.000 0.000 1.066 35 I N 1.430 122.049 120.570 0.082 0.000 2.440 35 I HA 0.192 4.690 4.170 0.546 0.000 0.294 35 I C 1.735 177.932 176.117 0.133 0.000 0.995 35 I CA -0.278 61.108 61.300 0.143 0.000 1.306 35 I CB 1.601 39.729 38.000 0.213 0.000 1.407 35 I HN 0.617 nan 8.210 nan 0.000 0.501 36 R N 4.663 125.249 120.500 0.144 0.000 2.254 36 R HA 0.122 4.790 4.340 0.546 0.000 0.193 36 R C -0.720 175.552 176.300 -0.047 0.000 0.929 36 R CA 0.415 56.529 56.100 0.024 0.000 1.038 36 R CB 0.233 30.485 30.300 -0.080 0.000 1.009 36 R HN 0.437 nan 8.270 nan 0.000 0.512 37 Y N 0.232 120.682 120.300 0.250 0.000 2.393 37 Y HA 0.519 5.396 4.550 0.545 0.000 0.341 37 Y C -0.738 175.301 175.900 0.231 0.000 0.988 37 Y CA -1.150 57.104 58.100 0.257 0.000 1.078 37 Y CB 2.530 41.161 38.460 0.285 0.000 1.203 37 Y HN -0.298 nan 8.280 nan 0.000 0.453 38 V N 4.644 124.783 119.914 0.376 0.000 2.384 38 V HA 0.446 4.894 4.120 0.546 0.000 0.287 38 V C -0.681 175.536 176.094 0.205 0.000 1.020 38 V CA -0.869 61.582 62.300 0.252 0.000 0.850 38 V CB 1.459 33.392 31.823 0.183 0.000 0.987 38 V HN 0.515 nan 8.190 nan 0.000 0.436 39 V N 5.960 125.954 119.914 0.134 0.000 2.417 39 V HA 0.497 4.944 4.120 0.546 0.000 0.291 39 V C -0.165 175.923 176.094 -0.009 0.000 1.024 39 V CA -0.596 61.728 62.300 0.041 0.000 0.861 39 V CB 1.767 33.645 31.823 0.091 0.000 0.985 39 V HN 0.568 nan 8.190 nan 0.000 0.436 40 I N 4.829 125.347 120.570 -0.086 0.000 2.353 40 I HA 0.530 5.027 4.170 0.546 0.000 0.293 40 I C 0.076 176.074 176.117 -0.198 0.000 0.992 40 I CA -0.084 61.191 61.300 -0.041 0.000 1.268 40 I CB 1.022 39.046 38.000 0.039 0.000 1.387 40 I HN 0.614 nan 8.210 nan 0.000 0.478 41 H N 4.333 123.487 119.070 0.140 0.000 2.907 41 H HA 0.500 5.394 4.556 0.564 0.000 0.361 41 H C -0.610 174.890 175.328 0.286 0.000 1.194 41 H CA -0.441 55.726 56.048 0.198 0.000 1.152 41 H CB 2.363 32.270 29.762 0.242 0.000 1.867 41 H HN 0.587 nan 8.280 nan 0.000 0.561 42 H N -1.518 117.737 119.070 0.309 0.000 2.710 42 H HA 0.219 5.103 4.556 0.546 0.000 0.361 42 H C 0.534 175.940 175.328 0.130 0.000 1.175 42 H CA -0.533 55.675 56.048 0.267 0.000 1.206 42 H CB 0.544 30.501 29.762 0.325 0.000 1.750 42 H HN 0.600 nan 8.280 nan 0.000 0.553 43 T N -2.888 111.650 114.554 -0.027 0.000 3.081 43 T HA 0.108 4.785 4.350 0.546 0.000 0.255 43 T C 0.628 175.195 174.700 -0.221 0.000 1.113 43 T CA 0.351 62.396 62.100 -0.092 0.000 1.082 43 T CB -0.722 68.103 68.868 -0.072 0.000 0.939 43 T HN 0.566 nan 8.240 nan 0.000 0.506 44 V N 0.278 119.889 119.914 -0.505 0.000 4.654 44 V HA -0.206 4.242 4.120 0.546 0.000 0.261 44 V C 0.467 176.420 176.094 -0.234 0.000 0.471 44 V CA 1.143 63.190 62.300 -0.422 0.000 0.802 44 V CB -3.288 28.344 31.823 -0.318 0.000 0.768 44 V HN 0.758 nan 8.190 nan 0.000 1.286 45 T N -0.514 113.911 114.554 -0.215 0.000 2.905 45 T HA 0.723 5.400 4.350 0.546 0.000 0.283 45 T C 0.803 175.403 174.700 -0.166 0.000 1.031 45 T CA 0.297 62.301 62.100 -0.161 0.000 1.002 45 T CB 1.845 70.634 68.868 -0.132 0.000 1.200 45 T HN 0.901 nan 8.240 nan 0.000 0.560 46 G N 0.461 109.183 108.800 -0.130 0.000 2.684 46 G HA2 0.372 4.659 3.960 0.546 0.000 0.255 46 G HA3 0.372 4.659 3.960 0.546 0.000 0.255 46 G C -0.317 174.524 174.900 -0.099 0.000 1.219 46 G CA -0.317 44.715 45.100 -0.113 0.000 0.901 46 G HN 0.733 nan 8.290 nan 0.000 0.548 47 E N -1.659 118.502 120.200 -0.065 0.000 2.322 47 E HA 0.488 5.165 4.350 0.546 0.000 0.257 47 E C -0.111 176.481 176.600 -0.013 0.000 1.155 47 E CA -0.447 55.951 56.400 -0.003 0.000 0.936 47 E CB 1.311 31.045 29.700 0.056 0.000 1.130 47 E HN 0.705 nan 8.360 nan 0.000 0.465 48 c N -1.310 117.295 118.600 0.008 0.000 3.170 48 c HA 0.785 5.682 4.570 0.546 0.000 0.319 48 c C -0.673 173.430 174.090 0.021 0.000 1.260 48 c CA -0.813 55.505 56.329 -0.020 0.000 1.374 48 c CB 1.158 43.612 42.510 -0.094 0.000 1.739 48 c HN 0.609 nan 8.230 nan 0.000 0.479 49 S N 1.180 116.894 115.700 0.024 0.000 2.548 49 S HA 0.841 5.638 4.470 0.546 0.000 0.276 49 S C -0.171 174.467 174.600 0.063 0.000 1.129 49 S CA 1.244 59.480 58.200 0.060 0.000 0.931 49 S CB 1.066 64.301 63.200 0.059 0.000 1.068 49 S HN 3.165 nan 8.310 nan 0.000 0.480 50 G N 3.145 112.011 108.800 0.110 0.000 2.755 50 G HA2 -0.148 4.139 3.960 0.546 0.000 0.686 50 G HA3 -0.148 4.139 3.960 0.546 0.000 0.686 50 G C 0.413 175.391 174.900 0.130 0.000 1.427 50 G CA -0.213 44.956 45.100 0.116 0.000 0.873 50 G HN 1.057 nan 8.290 nan 0.000 0.580 51 L N 0.617 121.937 121.223 0.162 0.000 2.042 51 L HA -0.080 4.588 4.340 0.546 0.000 0.210 51 L C 3.001 179.921 176.870 0.084 0.000 1.076 51 L CA 1.744 56.695 54.840 0.184 0.000 0.749 51 L CB -0.302 41.873 42.059 0.193 0.000 0.893 51 L HN 0.693 nan 8.230 nan 0.000 0.432 52 L N -0.065 121.196 121.223 0.062 0.000 1.989 52 L HA -0.259 4.408 4.340 0.546 0.000 0.211 52 L C 2.646 179.517 176.870 0.001 0.000 1.071 52 L CA 1.887 56.749 54.840 0.038 0.000 0.749 52 L CB -0.684 41.395 42.059 0.033 0.000 0.890 52 L HN 0.328 nan 8.230 nan 0.000 0.431 53 K N -1.011 119.378 120.400 -0.019 0.000 2.167 53 K HA -0.078 4.569 4.320 0.546 0.000 0.203 53 K C 2.135 178.662 176.600 -0.122 0.000 1.052 53 K CA 1.065 57.320 56.287 -0.053 0.000 0.956 53 K CB -0.438 32.038 32.500 -0.039 0.000 0.735 53 K HN 0.435 nan 8.250 nan 0.000 0.451 54 c N 0.938 119.433 118.600 -0.176 0.000 2.446 54 c HA -0.046 4.851 4.570 0.546 0.000 0.277 54 c C 2.892 176.719 174.090 -0.438 0.000 1.275 54 c CA 0.897 56.978 56.329 -0.414 0.000 1.727 54 c CB -0.837 41.233 42.510 -0.733 0.000 2.010 54 c HN 0.507 nan 8.230 nan 0.000 0.486 55 A N 0.238 122.923 122.820 -0.225 0.000 1.933 55 A HA -0.239 4.408 4.320 0.546 0.000 0.218 55 A C 2.113 179.676 177.584 -0.034 0.000 1.175 55 A CA 1.972 53.974 52.037 -0.059 0.000 0.628 55 A CB -0.681 18.409 19.000 0.150 0.000 0.814 55 A HN 0.734 nan 8.150 nan 0.000 0.444 56 E N -0.034 120.137 120.200 -0.048 0.000 2.038 56 E HA -0.195 4.482 4.350 0.546 0.000 0.195 56 E C 1.914 178.467 176.600 -0.078 0.000 1.000 56 E CA 1.492 57.871 56.400 -0.034 0.000 0.803 56 E CB -0.258 29.421 29.700 -0.035 0.000 0.750 56 E HN 0.651 nan 8.360 nan 0.000 0.448 57 I N 0.786 121.269 120.570 -0.144 0.000 2.163 57 I HA -0.313 4.184 4.170 0.546 0.000 0.243 57 I C 2.523 178.514 176.117 -0.211 0.000 1.085 57 I CA 1.026 62.223 61.300 -0.171 0.000 1.347 57 I CB -0.267 37.614 38.000 -0.199 0.000 1.044 57 I HN 0.232 nan 8.210 nan 0.000 0.408 58 L N -0.051 120.965 121.223 -0.346 0.000 2.093 58 L HA -0.231 4.436 4.340 0.546 0.000 0.208 58 L C 2.674 179.445 176.870 -0.165 0.000 1.085 58 L CA 1.404 55.938 54.840 -0.511 0.000 0.755 58 L CB -0.554 40.732 42.059 -1.288 0.000 0.904 58 L HN 0.288 nan 8.230 nan 0.000 0.435 59 Q N -0.338 119.491 119.800 0.049 0.000 2.050 59 Q HA -0.170 4.497 4.340 0.546 0.000 0.202 59 Q C 2.036 178.093 176.000 0.097 0.000 0.980 59 Q CA 1.387 57.322 55.803 0.220 0.000 0.840 59 Q CB -0.147 28.710 28.738 0.199 0.000 0.898 59 Q HN 0.516 nan 8.270 nan 0.000 0.424 60 N N 0.639 119.353 118.700 0.022 0.000 2.166 60 N HA -0.157 4.910 4.740 0.546 0.000 0.186 60 N C 1.688 177.200 175.510 0.003 0.000 1.019 60 N CA 1.114 54.169 53.050 0.009 0.000 0.856 60 N CB -0.229 38.243 38.487 -0.026 0.000 0.993 60 N HN 0.278 nan 8.380 nan 0.000 0.426 61 M N 0.913 120.473 119.600 -0.066 0.000 2.132 61 M HA -0.189 4.618 4.480 0.546 0.000 0.263 61 M C 2.243 178.414 176.300 -0.216 0.000 1.065 61 M CA 1.492 56.697 55.300 -0.158 0.000 1.122 61 M CB -0.025 32.439 32.600 -0.227 0.000 1.365 61 M HN 0.090 nan 8.290 nan 0.000 0.411 62 Q N -0.038 119.725 119.800 -0.061 0.000 2.050 62 Q HA -0.184 4.483 4.340 0.546 0.000 0.202 62 Q C 1.949 178.006 176.000 0.095 0.000 0.980 62 Q CA 1.909 57.748 55.803 0.060 0.000 0.840 62 Q CB -0.220 28.657 28.738 0.233 0.000 0.898 62 Q HN 0.677 nan 8.270 nan 0.000 0.424 63 A N 0.210 123.086 122.820 0.093 0.000 1.892 63 A HA -0.256 4.391 4.320 0.546 0.000 0.218 63 A C 1.928 179.568 177.584 0.093 0.000 1.188 63 A CA 1.690 53.777 52.037 0.084 0.000 0.631 63 A CB -1.268 17.778 19.000 0.077 0.000 0.822 63 A HN 0.683 nan 8.150 nan 0.000 0.447 64 Y N 0.250 120.547 120.300 -0.006 0.000 2.165 64 Y HA -0.284 4.583 4.550 0.529 0.000 0.286 64 Y C 2.401 178.333 175.900 0.053 0.000 1.155 64 Y CA 2.259 60.364 58.100 0.009 0.000 1.164 64 Y CB -0.589 37.878 38.460 0.011 0.000 0.978 64 Y HN 0.586 nan 8.280 nan 0.000 0.513 65 H N -1.166 117.864 119.070 -0.067 0.000 2.357 65 H HA -0.149 4.527 4.556 0.201 0.000 0.301 65 H C 2.138 177.319 175.328 -0.245 0.000 1.082 65 H CA 1.204 57.122 56.048 -0.216 0.000 1.342 65 H CB 0.112 29.940 29.762 0.110 0.000 1.389 65 H HN 0.478 nan 8.280 nan 0.000 0.511 66 Q N 0.455 120.286 119.800 0.051 0.000 2.083 66 Q HA -0.097 4.570 4.340 0.546 0.000 0.198 66 Q C 1.691 177.649 176.000 -0.069 0.000 0.969 66 Q CA 1.312 57.126 55.803 0.018 0.000 0.838 66 Q CB 0.056 28.827 28.738 0.056 0.000 0.900 66 Q HN 0.546 nan 8.270 nan 0.000 0.436 67 N N -0.165 118.481 118.700 -0.089 0.000 2.197 67 N HA -0.101 4.967 4.740 0.546 0.000 0.184 67 N C 1.560 176.955 175.510 -0.193 0.000 1.030 67 N CA 0.860 53.847 53.050 -0.104 0.000 0.851 67 N CB 0.236 38.692 38.487 -0.051 0.000 1.003 67 N HN 0.111 nan 8.380 nan 0.000 0.430 68 E N 0.658 120.655 120.200 -0.339 0.000 2.190 68 E HA 0.059 4.737 4.350 0.546 0.000 0.191 68 E C 1.595 177.880 176.600 -0.523 0.000 0.978 68 E CA 0.548 56.681 56.400 -0.444 0.000 0.839 68 E CB 0.146 29.449 29.700 -0.662 0.000 0.787 68 E HN 0.404 nan 8.360 nan 0.000 0.473 69 L N 0.637 121.440 121.223 -0.700 0.000 2.607 69 L HA 0.078 4.745 4.340 0.546 0.000 0.228 69 L C -0.250 176.202 176.870 -0.697 0.000 1.123 69 L CA -0.008 54.310 54.840 -0.870 0.000 0.890 69 L CB -0.048 41.130 42.059 -1.468 0.000 1.103 69 L HN -0.065 nan 8.230 nan 0.000 0.468 70 D N -0.465 119.699 120.400 -0.393 0.000 2.945 70 D HA -0.210 4.758 4.640 0.546 0.000 0.225 70 D C -0.002 176.326 176.300 0.048 0.000 1.158 70 D CA 0.941 54.855 54.000 -0.142 0.000 0.805 70 D CB -1.393 39.358 40.800 -0.081 0.000 1.098 70 D HN 0.205 nan 8.370 nan 0.000 0.426 71 F N -0.332 119.574 119.950 -0.073 0.000 2.406 71 F HA 0.197 4.924 4.527 0.333 0.000 0.327 71 F C 2.089 177.881 175.800 -0.014 0.000 1.153 71 F CA -0.857 57.110 58.000 -0.054 0.000 1.218 71 F CB 0.428 39.382 39.000 -0.076 0.000 1.215 71 F HN -0.218 nan 8.300 nan 0.000 0.570 72 N N -0.134 118.683 118.700 0.195 0.000 2.309 72 N HA -0.118 4.949 4.740 0.546 0.000 0.182 72 N C -0.348 175.228 175.510 0.110 0.000 1.018 72 N CA 0.724 53.840 53.050 0.109 0.000 0.876 72 N CB 0.147 38.675 38.487 0.067 0.000 0.972 72 N HN 0.472 nan 8.380 nan 0.000 0.434 73 D N -1.393 119.102 120.400 0.159 0.000 2.692 73 D HA 0.194 5.162 4.640 0.546 0.000 0.303 73 D C -1.226 175.235 176.300 0.269 0.000 1.278 73 D CA -0.782 53.316 54.000 0.164 0.000 0.852 73 D CB 1.130 41.992 40.800 0.103 0.000 1.375 73 D HN -0.168 nan 8.370 nan 0.000 0.453 74 I N 1.449 122.185 120.570 0.277 0.000 2.821 74 I HA -0.100 4.398 4.170 0.546 0.000 0.294 74 I C 1.751 178.061 176.117 0.322 0.000 1.210 74 I CA 0.689 62.204 61.300 0.358 0.000 1.430 74 I CB 0.695 38.851 38.000 0.260 0.000 1.356 74 I HN 0.458 nan 8.210 nan 0.000 0.563 75 S N 6.416 122.367 115.700 0.419 0.000 2.400 75 S HA -0.183 4.614 4.470 0.546 0.000 0.232 75 S C 0.489 175.000 174.600 -0.148 0.000 1.025 75 S CA 0.686 58.803 58.200 -0.138 0.000 0.993 75 S CB -0.442 62.456 63.200 -0.502 0.000 0.808 75 S HN 0.614 nan 8.310 nan 0.000 0.478 76 Y N 2.119 122.520 120.300 0.167 0.000 2.301 76 Y HA 0.430 5.349 4.550 0.614 0.000 0.325 76 Y C 1.760 177.619 175.900 -0.067 0.000 1.203 76 Y CA -0.908 57.213 58.100 0.035 0.000 1.255 76 Y CB 0.409 38.878 38.460 0.014 0.000 1.232 76 Y HN -0.019 nan 8.280 nan 0.000 0.501 77 N N 1.219 119.888 118.700 -0.051 0.000 2.142 77 N HA -0.073 4.995 4.740 0.546 0.000 0.186 77 N C -0.674 174.375 175.510 -0.769 0.000 1.023 77 N CA 1.349 54.162 53.050 -0.396 0.000 0.852 77 N CB 0.104 38.344 38.487 -0.410 0.000 0.998 77 N HN 0.405 nan 8.380 nan 0.000 0.424 78 F N -0.420 119.482 119.950 -0.081 0.000 2.626 78 F HA 0.497 5.368 4.527 0.574 0.000 0.311 78 F C -0.874 174.857 175.800 -0.113 0.000 1.088 78 F CA -1.036 56.890 58.000 -0.124 0.000 0.949 78 F CB 1.623 40.460 39.000 -0.271 0.000 1.322 78 F HN -0.315 nan 8.300 nan 0.000 0.461 79 L N 2.893 124.183 121.223 0.112 0.000 2.422 79 L HA 0.634 5.301 4.340 0.546 0.000 0.264 79 L C -1.056 175.834 176.870 0.033 0.000 0.984 79 L CA -0.304 54.518 54.840 -0.031 0.000 0.819 79 L CB 2.329 44.340 42.059 -0.080 0.000 1.330 79 L HN 0.416 nan 8.230 nan 0.000 0.410 80 I N 1.258 121.792 120.570 -0.059 0.000 2.436 80 I HA 0.626 5.124 4.170 0.546 0.000 0.289 80 I C 0.433 176.640 176.117 0.149 0.000 1.010 80 I CA -0.476 60.834 61.300 0.016 0.000 1.098 80 I CB 1.960 39.832 38.000 -0.213 0.000 1.266 80 I HN 0.692 nan 8.210 nan 0.000 0.434 81 G N 3.068 112.019 108.800 0.251 0.000 2.488 81 G HA2 0.093 4.381 3.960 0.546 0.000 0.318 81 G HA3 0.093 4.381 3.960 0.546 0.000 0.318 81 G C 0.652 175.670 174.900 0.197 0.000 1.188 81 G CA -0.559 44.671 45.100 0.217 0.000 0.944 81 G HN 0.814 nan 8.290 nan 0.000 0.495 82 N N -0.209 118.592 118.700 0.168 0.000 2.192 82 N HA -0.203 4.865 4.740 0.546 0.000 0.188 82 N C 1.334 176.911 175.510 0.111 0.000 1.013 82 N CA 1.834 54.967 53.050 0.138 0.000 0.863 82 N CB -0.123 38.437 38.487 0.121 0.000 0.990 82 N HN 0.526 nan 8.380 nan 0.000 0.430 83 D N -0.533 119.939 120.400 0.120 0.000 2.351 83 D HA -0.009 4.959 4.640 0.546 0.000 0.216 83 D C 1.409 177.753 176.300 0.073 0.000 0.968 83 D CA 1.064 55.122 54.000 0.097 0.000 0.899 83 D CB -0.854 40.017 40.800 0.118 0.000 0.907 83 D HN 0.408 nan 8.370 nan 0.000 0.514 84 G N 0.315 109.167 108.800 0.085 0.000 2.143 84 G HA2 -0.293 3.994 3.960 0.546 0.000 0.248 84 G HA3 -0.293 3.994 3.960 0.546 0.000 0.248 84 G C 0.149 175.047 174.900 -0.003 0.000 0.991 84 G CA 0.279 45.409 45.100 0.051 0.000 0.689 84 G HN 0.705 nan 8.290 nan 0.000 0.522 85 I N -0.594 119.964 120.570 -0.021 0.000 2.428 85 I HA 0.736 5.233 4.170 0.546 0.000 0.296 85 I C 0.182 176.136 176.117 -0.272 0.000 0.985 85 I CA -1.161 60.022 61.300 -0.195 0.000 1.260 85 I CB 1.940 39.741 38.000 -0.331 0.000 1.389 85 I HN -0.029 nan 8.210 nan 0.000 0.484 86 V N 7.780 127.512 119.914 -0.303 0.000 2.385 86 V HA 0.274 4.721 4.120 0.546 0.000 0.269 86 V C -0.696 175.244 176.094 -0.256 0.000 1.043 86 V CA -0.171 62.003 62.300 -0.209 0.000 0.906 86 V CB 0.186 31.871 31.823 -0.229 0.000 0.995 86 V HN 0.587 nan 8.190 nan 0.000 0.467 87 Y N 2.494 122.813 120.300 0.031 0.000 2.326 87 Y HA 0.324 5.199 4.550 0.542 0.000 0.337 87 Y C 0.718 176.746 175.900 0.214 0.000 1.023 87 Y CA -0.518 57.621 58.100 0.065 0.000 1.143 87 Y CB 0.984 39.314 38.460 -0.216 0.000 1.183 87 Y HN 0.607 nan 8.280 nan 0.000 0.485 88 E N 2.273 122.770 120.200 0.496 0.000 2.366 88 E HA 0.174 4.852 4.350 0.546 0.000 0.266 88 E C 0.311 177.164 176.600 0.421 0.000 1.015 88 E CA 0.135 56.769 56.400 0.391 0.000 0.906 88 E CB 0.642 30.527 29.700 0.307 0.000 0.979 88 E HN 0.983 nan 8.360 nan 0.000 0.443 89 G N 2.449 111.314 108.800 0.108 0.000 2.992 89 G HA2 -0.088 4.200 3.960 0.546 0.000 0.195 89 G HA3 -0.088 4.200 3.960 0.546 0.000 0.195 89 G C 0.906 175.835 174.900 0.048 0.000 2.032 89 G CA 0.331 45.532 45.100 0.168 0.000 0.831 89 G HN 0.547 nan 8.290 nan 0.000 0.647 90 T N 0.707 115.219 114.554 -0.071 0.000 2.995 90 T HA 0.361 5.038 4.350 0.546 0.000 0.269 90 T C 1.237 175.821 174.700 -0.194 0.000 1.091 90 T CA 1.350 63.399 62.100 -0.085 0.000 1.128 90 T CB -0.578 68.261 68.868 -0.047 0.000 0.891 90 T HN 1.499 nan 8.240 nan 0.000 0.492 91 G N 0.461 108.949 108.800 -0.519 0.000 2.828 91 G HA2 -0.181 4.106 3.960 0.546 0.000 0.463 91 G HA3 -0.181 4.106 3.960 0.546 0.000 0.463 91 G C -0.622 174.012 174.900 -0.443 0.000 1.394 91 G CA -0.763 43.940 45.100 -0.662 0.000 0.862 91 G HN 0.465 nan 8.290 nan 0.000 0.540 92 W N 0.158 121.471 121.300 0.021 0.000 2.193 92 W HA 0.395 5.392 4.660 0.562 0.000 0.338 92 W C 1.503 178.083 176.519 0.102 0.000 1.310 92 W CA 1.265 58.708 57.345 0.164 0.000 1.243 92 W CB 0.721 30.328 29.460 0.244 0.000 1.165 92 W HN 2.064 nan 8.180 nan 0.000 0.566 93 G N 1.693 110.738 108.800 0.409 0.000 2.179 93 G HA2 -0.299 3.988 3.960 0.546 0.000 0.260 93 G HA3 -0.299 3.988 3.960 0.546 0.000 0.260 93 G C -0.488 174.559 174.900 0.246 0.000 0.977 93 G CA -0.229 45.045 45.100 0.290 0.000 0.641 93 G HN 0.416 nan 8.290 nan 0.000 0.533 94 L N -0.000 121.329 121.223 0.178 0.000 2.386 94 L HA 0.542 5.209 4.340 0.546 0.000 0.271 94 L C 0.800 177.717 176.870 0.079 0.000 0.993 94 L CA -1.144 53.761 54.840 0.108 0.000 0.819 94 L CB 1.890 43.981 42.059 0.053 0.000 1.294 94 L HN 0.129 nan 8.230 nan 0.000 0.414 95 R N 1.419 121.959 120.500 0.067 0.000 2.421 95 R HA 0.277 4.945 4.340 0.546 0.000 0.305 95 R C 0.111 176.411 176.300 0.000 0.000 1.039 95 R CA 0.187 56.311 56.100 0.040 0.000 1.003 95 R CB 0.893 31.199 30.300 0.009 0.000 0.959 95 R HN 0.861 nan 8.270 nan 0.000 0.427 96 G N 1.792 110.599 108.800 0.012 0.000 2.630 96 G HA2 0.458 4.745 3.960 0.546 0.000 0.223 96 G HA3 0.458 4.745 3.960 0.546 0.000 0.223 96 G C -0.560 174.177 174.900 -0.271 0.000 1.434 96 G CA 0.198 45.276 45.100 -0.037 0.000 1.057 96 G HN 0.648 nan 8.290 nan 0.000 0.570 97 A N -1.466 121.089 122.820 -0.442 0.000 2.709 97 A HA 0.440 5.088 4.320 0.546 0.000 0.241 97 A C 0.662 177.811 177.584 -0.724 0.000 0.879 97 A CA 0.482 52.049 52.037 -0.784 0.000 1.120 97 A CB -0.608 17.503 19.000 -1.481 0.000 1.226 97 A HN 0.749 nan 8.150 nan 0.000 0.468 98 H N -2.014 116.834 119.070 -0.369 0.000 2.520 98 H HA 0.313 5.180 4.556 0.519 0.000 0.279 98 H C 0.063 175.310 175.328 -0.136 0.000 0.990 98 H CA 1.157 56.995 56.048 -0.351 0.000 1.288 98 H CB 0.186 29.837 29.762 -0.185 0.000 1.446 98 H HN 0.110 nan 8.280 nan 0.000 0.538 99 T N 0.685 115.066 114.554 -0.289 0.000 3.170 99 T HA 0.085 4.763 4.350 0.546 0.000 0.315 99 T C -1.470 173.235 174.700 0.008 0.000 0.967 99 T CA -0.833 61.304 62.100 0.062 0.000 1.024 99 T CB 0.656 69.735 68.868 0.352 0.000 1.018 99 T HN 0.268 nan 8.240 nan 0.000 0.449 100 Y N 2.692 122.978 120.300 -0.022 0.000 2.805 100 Y HA 0.291 5.164 4.550 0.538 0.000 0.331 100 Y C 1.386 177.289 175.900 0.005 0.000 1.241 100 Y CA 1.730 59.809 58.100 -0.035 0.000 1.546 100 Y CB -0.129 38.326 38.460 -0.008 0.000 1.248 100 Y HN 1.066 nan 8.280 nan 0.000 0.559 101 G N 4.216 112.571 108.800 -0.742 0.000 2.179 101 G HA2 -0.362 3.925 3.960 0.546 0.000 0.260 101 G HA3 -0.362 3.925 3.960 0.546 0.000 0.260 101 G C 0.075 174.590 174.900 -0.641 0.000 0.977 101 G CA 0.566 45.242 45.100 -0.707 0.000 0.641 101 G HN 0.736 nan 8.290 nan 0.000 0.533 102 Y N -0.106 120.050 120.300 -0.240 0.000 2.779 102 Y HA 0.286 5.160 4.550 0.540 0.000 0.251 102 Y C 1.719 177.555 175.900 -0.105 0.000 1.145 102 Y CA -0.120 57.901 58.100 -0.132 0.000 1.201 102 Y CB 0.381 38.799 38.460 -0.070 0.000 1.281 102 Y HN 0.160 nan 8.280 nan 0.000 0.563 103 N N 0.552 119.153 118.700 -0.164 0.000 2.220 103 N HA -0.042 5.025 4.740 0.546 0.000 0.182 103 N C 2.032 177.519 175.510 -0.038 0.000 1.023 103 N CA 1.277 54.190 53.050 -0.227 0.000 0.856 103 N CB -0.143 38.128 38.487 -0.360 0.000 0.997 103 N HN 0.358 nan 8.380 nan 0.000 0.429 104 A N 1.528 124.305 122.820 -0.073 0.000 1.930 104 A HA -0.023 4.625 4.320 0.546 0.000 0.217 104 A C 1.992 179.614 177.584 0.063 0.000 1.175 104 A CA 0.996 53.021 52.037 -0.020 0.000 0.627 104 A CB -0.505 18.451 19.000 -0.074 0.000 0.815 104 A HN 0.434 nan 8.150 nan 0.000 0.443 105 I N -4.274 116.343 120.570 0.079 0.000 4.018 105 I HA 0.497 4.994 4.170 0.546 0.000 0.337 105 I C 0.694 177.011 176.117 0.333 0.000 1.327 105 I CA 0.085 61.493 61.300 0.179 0.000 1.100 105 I CB 0.318 38.399 38.000 0.136 0.000 1.025 105 I HN 0.113 nan 8.210 nan 0.000 0.396 106 G N 0.386 109.386 108.800 0.333 0.000 2.533 106 G HA2 0.605 4.892 3.960 0.546 0.000 0.304 106 G HA3 0.605 4.892 3.960 0.546 0.000 0.304 106 G C -1.145 173.984 174.900 0.380 0.000 1.263 106 G CA -0.457 44.898 45.100 0.426 0.000 0.964 106 G HN 0.024 nan 8.290 nan 0.000 0.479 107 T N 0.599 115.344 114.554 0.318 0.000 2.770 107 T HA 0.566 5.243 4.350 0.546 0.000 0.297 107 T C 0.494 175.207 174.700 0.022 0.000 0.997 107 T CA -0.168 62.058 62.100 0.211 0.000 0.949 107 T CB 1.324 70.363 68.868 0.285 0.000 0.941 107 T HN 0.755 nan 8.240 nan 0.000 0.457 108 G N 3.145 111.735 108.800 -0.350 0.000 2.320 108 G HA2 0.621 4.908 3.960 0.546 0.000 0.300 108 G HA3 0.621 4.908 3.960 0.546 0.000 0.300 108 G C -0.488 174.323 174.900 -0.147 0.000 1.126 108 G CA -0.498 44.206 45.100 -0.659 0.000 0.896 108 G HN 0.750 nan 8.290 nan 0.000 0.436 109 I N 2.072 122.627 120.570 -0.025 0.000 2.410 109 I HA 0.468 4.965 4.170 0.546 0.000 0.286 109 I C 0.234 176.269 176.117 -0.136 0.000 1.009 109 I CA -0.774 60.489 61.300 -0.063 0.000 1.111 109 I CB 2.051 39.992 38.000 -0.097 0.000 1.262 109 I HN 0.526 nan 8.210 nan 0.000 0.443 110 A N 6.683 129.327 122.820 -0.293 0.000 2.318 110 A HA 0.738 5.386 4.320 0.546 0.000 0.324 110 A C -0.919 176.503 177.584 -0.270 0.000 1.170 110 A CA -0.346 51.472 52.037 -0.364 0.000 0.810 110 A CB 0.428 18.770 19.000 -1.097 0.000 1.198 110 A HN 0.536 nan 8.150 nan 0.000 0.484 111 F N 1.983 121.945 119.950 0.020 0.000 2.427 111 F HA 0.332 5.190 4.527 0.552 0.000 0.352 111 F C 0.628 176.567 175.800 0.231 0.000 1.100 111 F CA 0.047 58.111 58.000 0.107 0.000 1.191 111 F CB 0.982 40.006 39.000 0.040 0.000 1.128 111 F HN 0.365 nan 8.300 nan 0.000 0.533 112 I N 3.789 124.553 120.570 0.324 0.000 2.436 112 I HA 0.477 4.974 4.170 0.546 0.000 0.289 112 I C 0.697 176.973 176.117 0.264 0.000 1.083 112 I CA 0.338 61.742 61.300 0.173 0.000 1.372 112 I CB -0.269 37.745 38.000 0.024 0.000 1.408 112 I HN 0.817 nan 8.210 nan 0.000 0.516 113 G N 5.573 114.388 108.800 0.026 0.000 2.315 113 G HA2 -0.107 4.180 3.960 0.546 0.000 0.296 113 G HA3 -0.107 4.180 3.960 0.546 0.000 0.296 113 G C -1.650 172.863 174.900 -0.646 0.000 1.289 113 G CA -0.827 44.066 45.100 -0.345 0.000 0.996 113 G HN 0.557 nan 8.290 nan 0.000 0.487 114 N N -0.064 118.032 118.700 -1.006 0.000 2.491 114 N HA 0.606 5.674 4.740 0.546 0.000 0.274 114 N C -0.986 174.123 175.510 -0.669 0.000 1.023 114 N CA -0.678 52.029 53.050 -0.571 0.000 0.902 114 N CB 0.891 39.194 38.487 -0.306 0.000 1.267 114 N HN 0.366 nan 8.380 nan 0.000 0.503 115 F N 2.563 122.674 119.950 0.268 0.000 2.908 115 F HA 0.252 5.103 4.527 0.541 0.000 0.328 115 F C 1.640 177.436 175.800 -0.007 0.000 1.211 115 F CA -0.479 57.555 58.000 0.056 0.000 1.291 115 F CB 0.546 39.528 39.000 -0.031 0.000 0.962 115 F HN 0.215 nan 8.300 nan 0.000 0.505 116 V N 0.110 120.089 119.914 0.109 0.000 2.261 116 V HA -0.253 4.194 4.120 0.546 0.000 0.246 116 V C 1.532 177.658 176.094 0.052 0.000 1.047 116 V CA 2.072 64.409 62.300 0.061 0.000 1.015 116 V CB -0.121 31.739 31.823 0.062 0.000 0.642 116 V HN 0.374 nan 8.190 nan 0.000 0.446 117 D N -0.633 119.798 120.400 0.052 0.000 2.398 117 D HA 0.168 5.136 4.640 0.546 0.000 0.210 117 D C 0.540 176.872 176.300 0.055 0.000 1.094 117 D CA 0.225 54.248 54.000 0.039 0.000 0.839 117 D CB 0.536 41.349 40.800 0.022 0.000 0.963 117 D HN 0.619 nan 8.370 nan 0.000 0.506 118 K N -0.695 119.770 120.400 0.108 0.000 2.522 118 K HA 0.485 5.132 4.320 0.546 0.000 0.275 118 K C -1.127 175.600 176.600 0.211 0.000 1.006 118 K CA -0.908 55.462 56.287 0.138 0.000 0.890 118 K CB 1.703 34.291 32.500 0.147 0.000 1.475 118 K HN -0.289 nan 8.250 nan 0.000 0.441 119 L N 1.318 122.594 121.223 0.088 0.000 2.399 119 L HA 0.546 5.213 4.340 0.546 0.000 0.265 119 L C -2.311 174.411 176.870 -0.247 0.000 1.089 119 L CA -2.191 52.579 54.840 -0.117 0.000 0.802 119 L CB 0.251 42.228 42.059 -0.137 0.000 1.180 119 L HN 0.632 nan 8.230 nan 0.000 0.454 120 P HA 0.155 nan 4.420 nan 0.000 0.273 120 P C -0.793 176.362 177.300 -0.243 0.000 1.250 120 P CA -0.478 62.160 63.100 -0.769 0.000 0.793 120 P CB 0.301 31.359 31.700 -1.070 0.000 1.011 121 S N -0.067 115.592 115.700 -0.068 0.000 2.576 121 S HA 0.012 4.810 4.470 0.546 0.000 0.272 121 S C 0.776 175.366 174.600 -0.016 0.000 1.352 121 S CA -0.084 58.111 58.200 -0.008 0.000 1.021 121 S CB 0.011 63.235 63.200 0.041 0.000 0.887 121 S HN 0.315 nan 8.310 nan 0.000 0.542 122 D N 1.977 122.374 120.400 -0.006 0.000 2.133 122 D HA -0.109 4.859 4.640 0.546 0.000 0.195 122 D C 2.217 178.526 176.300 0.015 0.000 0.997 122 D CA 1.957 55.956 54.000 -0.002 0.000 0.840 122 D CB -0.895 39.902 40.800 -0.005 0.000 0.947 122 D HN 0.742 nan 8.370 nan 0.000 0.452 123 A N 0.862 123.697 122.820 0.025 0.000 1.908 123 A HA -0.087 4.560 4.320 0.546 0.000 0.218 123 A C 2.324 179.947 177.584 0.065 0.000 1.181 123 A CA 2.423 54.480 52.037 0.033 0.000 0.627 123 A CB -0.804 18.216 19.000 0.034 0.000 0.818 123 A HN 0.251 nan 8.150 nan 0.000 0.445 124 A N -0.203 122.678 122.820 0.101 0.000 1.877 124 A HA -0.064 4.583 4.320 0.546 0.000 0.216 124 A C 2.178 179.955 177.584 0.322 0.000 1.186 124 A CA 1.548 53.710 52.037 0.208 0.000 0.620 124 A CB -0.680 18.472 19.000 0.253 0.000 0.822 124 A HN 0.479 nan 8.150 nan 0.000 0.443 125 L N -1.141 120.209 121.223 0.212 0.000 2.079 125 L HA -0.242 4.426 4.340 0.546 0.000 0.210 125 L C 2.867 179.816 176.870 0.130 0.000 1.081 125 L CA 1.777 56.769 54.840 0.253 0.000 0.752 125 L CB -0.448 41.690 42.059 0.131 0.000 0.896 125 L HN 0.472 nan 8.230 nan 0.000 0.433 126 Q N 0.094 119.917 119.800 0.038 0.000 2.123 126 Q HA -0.096 4.572 4.340 0.546 0.000 0.199 126 Q C 2.209 178.195 176.000 -0.024 0.000 0.966 126 Q CA 1.717 57.496 55.803 -0.039 0.000 0.845 126 Q CB -0.190 28.524 28.738 -0.040 0.000 0.907 126 Q HN 0.410 nan 8.270 nan 0.000 0.439 127 A N 0.374 123.204 122.820 0.017 0.000 1.908 127 A HA -0.107 4.540 4.320 0.546 0.000 0.218 127 A C 2.275 179.847 177.584 -0.020 0.000 1.181 127 A CA 1.938 53.968 52.037 -0.012 0.000 0.627 127 A CB -1.184 17.809 19.000 -0.011 0.000 0.818 127 A HN 0.507 nan 8.150 nan 0.000 0.445 128 A N 0.068 122.924 122.820 0.061 0.000 1.877 128 A HA -0.183 4.465 4.320 0.546 0.000 0.216 128 A C 2.098 179.727 177.584 0.076 0.000 1.186 128 A CA 1.854 53.949 52.037 0.096 0.000 0.620 128 A CB -0.498 18.739 19.000 0.395 0.000 0.822 128 A HN 0.567 nan 8.150 nan 0.000 0.443 129 K N -0.295 120.088 120.400 -0.029 0.000 2.063 129 K HA -0.164 4.483 4.320 0.546 0.000 0.208 129 K C 1.534 178.091 176.600 -0.071 0.000 1.048 129 K CA 1.521 57.720 56.287 -0.145 0.000 0.928 129 K CB -0.311 31.973 32.500 -0.360 0.000 0.713 129 K HN 0.409 nan 8.250 nan 0.000 0.442 130 D N 1.089 121.449 120.400 -0.066 0.000 2.117 130 D HA -0.143 4.825 4.640 0.546 0.000 0.198 130 D C 1.869 178.145 176.300 -0.040 0.000 0.982 130 D CA 0.733 54.702 54.000 -0.051 0.000 0.828 130 D CB -0.299 40.470 40.800 -0.051 0.000 0.967 130 D HN 0.001 nan 8.370 nan 0.000 0.464 131 L N 0.702 121.890 121.223 -0.058 0.000 2.042 131 L HA -0.153 4.515 4.340 0.546 0.000 0.210 131 L C 2.163 179.041 176.870 0.013 0.000 1.076 131 L CA 1.418 56.217 54.840 -0.067 0.000 0.749 131 L CB -0.419 41.511 42.059 -0.215 0.000 0.893 131 L HN 0.023 nan 8.230 nan 0.000 0.432 132 L N -1.163 120.049 121.223 -0.018 0.000 2.056 132 L HA -0.118 4.549 4.340 0.546 0.000 0.207 132 L C 2.677 179.496 176.870 -0.084 0.000 1.078 132 L CA 1.064 55.848 54.840 -0.093 0.000 0.749 132 L CB -1.111 40.900 42.059 -0.080 0.000 0.901 132 L HN 0.319 nan 8.230 nan 0.000 0.433 133 A N -0.601 122.209 122.820 -0.016 0.000 1.902 133 A HA -0.207 4.441 4.320 0.546 0.000 0.217 133 A C 2.405 179.975 177.584 -0.023 0.000 1.181 133 A CA 1.817 53.855 52.037 0.002 0.000 0.623 133 A CB -1.129 17.874 19.000 0.006 0.000 0.818 133 A HN 0.530 nan 8.150 nan 0.000 0.443 134 c N -1.038 117.547 118.600 -0.026 0.000 2.440 134 c HA 0.046 4.943 4.570 0.546 0.000 0.278 134 c C 2.988 177.014 174.090 -0.106 0.000 1.295 134 c CA 0.472 56.778 56.329 -0.038 0.000 1.738 134 c CB -1.577 40.930 42.510 -0.005 0.000 1.987 134 c HN 0.707 nan 8.230 nan 0.000 0.492 135 G N 0.366 109.094 108.800 -0.121 0.000 2.442 135 G HA2 -0.164 4.123 3.960 0.546 0.000 0.219 135 G HA3 -0.164 4.123 3.960 0.546 0.000 0.219 135 G C 1.661 176.368 174.900 -0.322 0.000 1.141 135 G CA 1.364 46.221 45.100 -0.406 0.000 0.763 135 G HN 0.403 nan 8.290 nan 0.000 0.554 136 V N 0.290 120.102 119.914 -0.169 0.000 2.307 136 V HA -0.217 4.230 4.120 0.546 0.000 0.245 136 V C 2.788 178.835 176.094 -0.079 0.000 1.045 136 V CA 2.131 64.384 62.300 -0.078 0.000 1.024 136 V CB -0.475 31.369 31.823 0.035 0.000 0.651 136 V HN 0.411 nan 8.190 nan 0.000 0.449 137 Q N -0.207 119.549 119.800 -0.072 0.000 2.096 137 Q HA -0.271 4.396 4.340 0.546 0.000 0.204 137 Q C 2.170 178.117 176.000 -0.088 0.000 0.982 137 Q CA 1.919 57.686 55.803 -0.060 0.000 0.850 137 Q CB -0.050 28.660 28.738 -0.046 0.000 0.901 137 Q HN 0.700 nan 8.270 nan 0.000 0.422 138 Q N -1.635 118.078 119.800 -0.145 0.000 2.425 138 Q HA 0.084 4.751 4.340 0.546 0.000 0.204 138 Q C 0.800 176.688 176.000 -0.187 0.000 0.933 138 Q CA 0.443 56.144 55.803 -0.170 0.000 0.939 138 Q CB 0.572 29.166 28.738 -0.240 0.000 1.044 138 Q HN 0.613 nan 8.270 nan 0.000 0.513 139 G N 0.894 109.587 108.800 -0.178 0.000 2.143 139 G HA2 -0.265 4.023 3.960 0.546 0.000 0.249 139 G HA3 -0.265 4.023 3.960 0.546 0.000 0.249 139 G C 0.666 175.444 174.900 -0.202 0.000 0.981 139 G CA 0.404 45.416 45.100 -0.147 0.000 0.665 139 G HN 0.297 nan 8.290 nan 0.000 0.528 140 E N -0.602 119.376 120.200 -0.370 0.000 2.152 140 E HA 0.110 4.787 4.350 0.546 0.000 0.192 140 E C 1.371 177.813 176.600 -0.264 0.000 0.983 140 E CA 0.759 56.864 56.400 -0.491 0.000 0.818 140 E CB 0.228 29.137 29.700 -1.318 0.000 0.758 140 E HN 0.645 nan 8.360 nan 0.000 0.467 141 L N 0.638 121.732 121.223 -0.215 0.000 2.354 141 L HA 0.266 4.934 4.340 0.546 0.000 0.269 141 L C 0.063 176.941 176.870 0.013 0.000 1.005 141 L CA -0.767 54.029 54.840 -0.074 0.000 0.819 141 L CB 2.148 44.101 42.059 -0.176 0.000 1.311 141 L HN -0.235 nan 8.230 nan 0.000 0.423 142 S N 0.905 116.656 115.700 0.085 0.000 2.558 142 S HA -0.015 4.783 4.470 0.546 0.000 0.288 142 S C 1.079 175.783 174.600 0.173 0.000 1.318 142 S CA -0.406 57.854 58.200 0.100 0.000 1.056 142 S CB 0.625 63.877 63.200 0.086 0.000 0.853 142 S HN 0.603 nan 8.310 nan 0.000 0.505 143 E N 1.670 121.945 120.200 0.125 0.000 2.209 143 E HA -0.192 4.485 4.350 0.546 0.000 0.196 143 E C 0.506 177.245 176.600 0.232 0.000 0.993 143 E CA 1.108 57.605 56.400 0.162 0.000 0.819 143 E CB -0.172 29.584 29.700 0.092 0.000 0.745 143 E HN 0.740 nan 8.360 nan 0.000 0.477 144 D N 0.121 120.614 120.400 0.155 0.000 2.738 144 D HA -0.055 4.912 4.640 0.546 0.000 0.246 144 D C 0.105 176.456 176.300 0.085 0.000 1.270 144 D CA -0.738 53.322 54.000 0.101 0.000 0.833 144 D CB -1.064 39.735 40.800 -0.002 0.000 1.040 144 D HN 0.113 nan 8.370 nan 0.000 0.487 145 Y N 0.393 120.778 120.300 0.142 0.000 2.788 145 Y HA 0.330 5.209 4.550 0.549 0.000 0.341 145 Y C -0.039 175.935 175.900 0.123 0.000 1.258 145 Y CA -1.400 56.725 58.100 0.041 0.000 1.503 145 Y CB 0.514 38.967 38.460 -0.012 0.000 1.325 145 Y HN 0.138 nan 8.280 nan 0.000 0.614 146 A N 5.597 128.444 122.820 0.046 0.000 2.274 146 A HA 0.532 5.180 4.320 0.546 0.000 0.309 146 A C -1.125 176.648 177.584 0.315 0.000 1.226 146 A CA -0.819 51.252 52.037 0.058 0.000 0.853 146 A CB 0.496 19.448 19.000 -0.080 0.000 1.146 146 A HN 0.874 nan 8.150 nan 0.000 0.518 147 L N 5.028 126.449 121.223 0.329 0.000 2.264 147 L HA 0.719 5.387 4.340 0.546 0.000 0.289 147 L C -0.282 176.776 176.870 0.314 0.000 1.044 147 L CA -0.142 54.943 54.840 0.408 0.000 0.807 147 L CB 0.519 42.886 42.059 0.515 0.000 1.192 147 L HN 0.642 nan 8.230 nan 0.000 0.425 148 I N 2.041 122.750 120.570 0.232 0.000 2.934 148 I HA 0.902 5.400 4.170 0.546 0.000 0.306 148 I C -0.549 175.605 176.117 0.061 0.000 1.110 148 I CA -1.103 60.287 61.300 0.150 0.000 1.019 148 I CB 2.082 40.058 38.000 -0.041 0.000 1.227 148 I HN 0.660 nan 8.210 nan 0.000 0.434 149 A N 2.567 125.403 122.820 0.027 0.000 2.327 149 A HA 0.586 5.234 4.320 0.546 0.000 0.283 149 A C 1.233 178.633 177.584 -0.305 0.000 1.127 149 A CA 0.107 52.029 52.037 -0.190 0.000 0.810 149 A CB 0.735 19.493 19.000 -0.403 0.000 1.066 149 A HN 1.125 nan 8.150 nan 0.000 0.492 150 G N 0.934 109.471 108.800 -0.438 0.000 2.503 150 G HA2 -0.295 3.993 3.960 0.546 0.000 0.221 150 G HA3 -0.295 3.993 3.960 0.546 0.000 0.221 150 G C 1.701 176.498 174.900 -0.171 0.000 1.131 150 G CA 1.702 46.601 45.100 -0.334 0.000 0.756 150 G HN 1.291 nan 8.290 nan 0.000 0.572 151 S N 0.004 115.555 115.700 -0.248 0.000 2.447 151 S HA -0.091 4.706 4.470 0.546 0.000 0.233 151 S C 2.079 176.544 174.600 -0.225 0.000 1.006 151 S CA 1.354 59.423 58.200 -0.217 0.000 0.957 151 S CB -0.273 62.748 63.200 -0.298 0.000 0.773 151 S HN 0.593 nan 8.310 nan 0.000 0.507 152 Q N 0.605 120.233 119.800 -0.287 0.000 2.291 152 Q HA 0.014 4.682 4.340 0.546 0.000 0.205 152 Q C 2.015 177.751 176.000 -0.441 0.000 0.970 152 Q CA 1.535 57.190 55.803 -0.247 0.000 0.876 152 Q CB -0.170 28.468 28.738 -0.168 0.000 0.935 152 Q HN 0.789 nan 8.270 nan 0.000 0.455 153 V N -3.439 116.262 119.914 -0.355 0.000 3.426 153 V HA 0.309 4.756 4.120 0.546 0.000 0.279 153 V C 0.443 176.505 176.094 -0.054 0.000 1.544 153 V CA -0.411 61.675 62.300 -0.356 0.000 1.017 153 V CB 0.020 31.685 31.823 -0.264 0.000 0.821 153 V HN 0.208 nan 8.190 nan 0.000 0.432 154 I N -2.410 118.165 120.570 0.010 0.000 3.145 154 I HA 0.725 5.222 4.170 0.546 0.000 0.313 154 I C -0.083 176.080 176.117 0.078 0.000 1.122 154 I CA -0.813 60.547 61.300 0.100 0.000 0.987 154 I CB 2.047 40.139 38.000 0.152 0.000 1.236 154 I HN -0.128 nan 8.210 nan 0.000 0.453 155 S N 1.831 117.579 115.700 0.081 0.000 2.701 155 S HA 0.431 5.229 4.470 0.546 0.000 0.317 155 S C -0.308 174.335 174.600 0.071 0.000 1.149 155 S CA 0.050 58.289 58.200 0.066 0.000 1.052 155 S CB -0.894 62.336 63.200 0.050 0.000 1.257 155 S HN 0.823 nan 8.310 nan 0.000 0.532 156 T N 2.753 117.349 114.554 0.070 0.000 2.802 156 T HA 0.321 4.999 4.350 0.546 0.000 0.311 156 T C -0.136 174.601 174.700 0.062 0.000 1.405 156 T CA -0.456 61.701 62.100 0.095 0.000 1.016 156 T CB 1.446 70.410 68.868 0.160 0.000 1.352 156 T HN 0.317 nan 8.240 nan 0.000 0.498 157 Q N 0.758 120.610 119.800 0.088 0.000 2.396 157 Q HA 0.258 4.926 4.340 0.546 0.000 0.209 157 Q C 0.920 176.903 176.000 -0.028 0.000 0.906 157 Q CA 0.198 56.023 55.803 0.037 0.000 0.927 157 Q CB 0.211 28.990 28.738 0.068 0.000 1.069 157 Q HN 0.603 nan 8.270 nan 0.000 0.523 158 S N 2.871 118.625 115.700 0.090 0.000 2.558 158 S HA 0.024 4.821 4.470 0.546 0.000 0.293 158 S C -1.838 172.674 174.600 -0.146 0.000 1.292 158 S CA -0.817 57.395 58.200 0.021 0.000 1.063 158 S CB 0.634 64.165 63.200 0.552 0.000 0.831 158 S HN 0.054 nan 8.310 nan 0.000 0.499 159 P HA 0.267 nan 4.420 nan 0.000 0.258 159 P C 0.248 177.143 177.300 -0.676 0.000 1.416 159 P CA 0.208 63.095 63.100 -0.355 0.000 0.927 159 P CB -0.569 31.081 31.700 -0.082 0.000 1.444 160 G N 0.592 109.084 108.800 -0.514 0.000 3.067 160 G HA2 -0.178 4.109 3.960 0.546 0.000 0.686 160 G HA3 -0.178 4.109 3.960 0.546 0.000 0.686 160 G C 0.087 174.955 174.900 -0.054 0.000 1.119 160 G CA -0.488 44.457 45.100 -0.259 0.000 0.790 160 G HN 0.174 nan 8.290 nan 0.000 0.605 161 L N 1.415 122.645 121.223 0.012 0.000 2.013 161 L HA -0.155 4.512 4.340 0.546 0.000 0.212 161 L C 2.890 179.773 176.870 0.022 0.000 1.073 161 L CA 3.138 58.018 54.840 0.066 0.000 0.753 161 L CB -0.740 41.347 42.059 0.047 0.000 0.890 161 L HN 0.839 nan 8.230 nan 0.000 0.432 162 T N 0.300 114.854 114.554 0.001 0.000 2.708 162 T HA -0.240 4.438 4.350 0.546 0.000 0.266 162 T C 1.924 176.576 174.700 -0.081 0.000 1.037 162 T CA 1.394 63.475 62.100 -0.031 0.000 1.146 162 T CB -0.269 68.603 68.868 0.006 0.000 0.865 162 T HN 0.303 nan 8.240 nan 0.000 0.435 163 L N -0.288 120.893 121.223 -0.070 0.000 2.093 163 L HA -0.044 4.624 4.340 0.546 0.000 0.208 163 L C 2.307 179.073 176.870 -0.174 0.000 1.085 163 L CA 1.414 56.145 54.840 -0.181 0.000 0.755 163 L CB -0.342 41.601 42.059 -0.193 0.000 0.904 163 L HN 0.404 nan 8.230 nan 0.000 0.435 164 Y N 0.527 120.683 120.300 -0.238 0.000 2.224 164 Y HA -0.313 4.566 4.550 0.548 0.000 0.289 164 Y C 2.349 178.061 175.900 -0.314 0.000 1.146 164 Y CA 1.526 59.475 58.100 -0.252 0.000 1.182 164 Y CB 0.131 38.490 38.460 -0.169 0.000 0.983 164 Y HN 0.323 nan 8.280 nan 0.000 0.524 165 N N 0.629 119.118 118.700 -0.351 0.000 2.244 165 N HA -0.167 4.900 4.740 0.546 0.000 0.183 165 N C 1.655 176.927 175.510 -0.396 0.000 1.016 165 N CA 1.402 54.190 53.050 -0.437 0.000 0.866 165 N CB -0.340 37.990 38.487 -0.260 0.000 0.980 165 N HN 0.475 nan 8.380 nan 0.000 0.430 166 E N 1.506 121.511 120.200 -0.325 0.000 2.017 166 E HA -0.104 4.574 4.350 0.546 0.000 0.193 166 E C 1.924 178.220 176.600 -0.508 0.000 0.997 166 E CA 1.129 57.352 56.400 -0.295 0.000 0.804 166 E CB -0.378 29.180 29.700 -0.237 0.000 0.757 166 E HN 0.530 nan 8.360 nan 0.000 0.448 167 I N -0.196 119.933 120.570 -0.734 0.000 2.676 167 I HA -0.125 4.373 4.170 0.546 0.000 0.259 167 I C 2.067 177.715 176.117 -0.782 0.000 1.194 167 I CA 1.232 61.853 61.300 -1.132 0.000 1.473 167 I CB -0.759 36.669 38.000 -0.953 0.000 1.096 167 I HN 0.122 nan 8.210 nan 0.000 0.443 168 Q N 1.545 120.782 119.800 -0.938 0.000 2.508 168 Q HA -0.123 4.544 4.340 0.546 0.000 0.214 168 Q C 1.288 176.857 176.000 -0.718 0.000 0.979 168 Q CA 1.342 56.219 55.803 -1.543 0.000 0.911 168 Q CB -0.509 26.971 28.738 -2.096 0.000 0.969 168 Q HN 0.689 nan 8.270 nan 0.000 0.504 169 E N -0.424 119.575 120.200 -0.335 0.000 2.460 169 E HA 0.032 4.709 4.350 0.546 0.000 0.200 169 E C -0.518 176.238 176.600 0.259 0.000 1.011 169 E CA -0.478 55.907 56.400 -0.025 0.000 0.912 169 E CB 0.318 30.018 29.700 -0.001 0.000 0.953 169 E HN 0.291 nan 8.360 nan 0.000 0.494 170 W N 2.264 123.560 121.300 -0.006 0.000 2.150 170 W HA 0.209 5.196 4.660 0.544 0.000 0.341 170 W C -2.062 174.541 176.519 0.139 0.000 1.276 170 W CA -3.026 54.369 57.345 0.082 0.000 1.238 170 W CB -0.809 28.729 29.460 0.129 0.000 1.128 170 W HN -0.120 nan 8.180 nan 0.000 0.581 171 P HA -0.003 nan 4.420 nan 0.000 0.269 171 P C 0.157 177.636 177.300 0.299 0.000 1.215 171 P CA 0.845 64.069 63.100 0.206 0.000 0.780 171 P CB 0.438 32.218 31.700 0.134 0.000 0.898 172 H N -3.242 115.850 119.070 0.036 0.000 4.251 172 H HA -0.154 4.731 4.556 0.547 0.000 0.125 172 H C 0.139 175.506 175.328 0.065 0.000 0.689 172 H CA 0.715 56.693 56.048 -0.116 0.000 1.244 172 H CB -1.713 27.746 29.762 -0.506 0.000 0.672 172 H HN 0.494 nan 8.280 nan 0.000 0.576 173 W N 3.954 125.334 121.300 0.133 0.000 2.343 173 W HA 0.337 5.323 4.660 0.542 0.000 0.337 173 W C -0.102 176.459 176.519 0.071 0.000 1.320 173 W CA 0.535 57.944 57.345 0.106 0.000 1.290 173 W CB 0.140 29.646 29.460 0.077 0.000 1.206 173 W HN 0.170 nan 8.180 nan 0.000 0.565 174 L N 7.494 128.284 121.223 -0.721 0.000 2.333 174 L HA 0.189 4.856 4.340 0.546 0.000 0.280 174 L C 1.230 177.372 176.870 -1.213 0.000 1.004 174 L CA -0.034 54.398 54.840 -0.679 0.000 0.820 174 L CB 1.935 43.846 42.059 -0.246 0.000 1.247 174 L HN 0.781 nan 8.230 nan 0.000 0.416 175 S N 2.070 117.138 115.700 -1.054 0.000 2.478 175 S HA -0.012 4.786 4.470 0.546 0.000 0.222 175 S C 0.655 175.053 174.600 -0.337 0.000 1.008 175 S CA 0.318 57.924 58.200 -0.990 0.000 0.928 175 S CB -0.113 62.717 63.200 -0.617 0.000 0.781 175 S HN 0.815 nan 8.310 nan 0.000 0.518 176 N N 1.719 120.288 118.700 -0.217 0.000 2.644 176 N HA 0.364 5.432 4.740 0.546 0.000 0.313 176 N C -3.008 172.514 175.510 0.021 0.000 1.863 176 N CA -1.665 51.358 53.050 -0.046 0.000 0.918 176 N CB -0.061 38.424 38.487 -0.002 0.000 1.320 176 N HN 0.257 nan 8.380 nan 0.000 0.490 177 P HA 0.068 nan 4.420 nan 0.000 0.272 177 P C -0.404 176.971 177.300 0.125 0.000 1.223 177 P CA -0.024 63.117 63.100 0.069 0.000 0.784 177 P CB 0.865 32.517 31.700 -0.079 0.000 0.923 178 H N 1.848 121.008 119.070 0.149 0.000 2.803 178 H HA 0.105 4.988 4.556 0.544 0.000 0.330 178 H C 0.683 176.139 175.328 0.214 0.000 1.057 178 H CA 0.327 56.482 56.048 0.178 0.000 1.458 178 H CB 0.142 29.968 29.762 0.108 0.000 1.470 178 H HN 0.363 nan 8.280 nan 0.000 0.560 179 H N 0.000 118.862 119.070 -0.346 0.000 2.539 179 H HA 0.000 4.884 4.556 0.547 0.000 0.296 179 H CA 0.000 55.967 56.048 -0.135 0.000 1.023 179 H CB 0.000 29.677 29.762 -0.142 0.000 1.292 179 H HN 0.000 nan 8.280 nan 0.000 0.496