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_B 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 PHWLSNPH 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 0.000 174.081 174.090 -0.015 0.000 1.270 11 c CA 0.000 56.322 56.329 -0.012 0.000 1.963 11 c CB 0.000 42.509 42.510 -0.002 0.000 2.134 12 P HA 0.340 nan 4.420 nan 0.000 0.275 12 P C -0.215 177.069 177.300 -0.027 0.000 1.228 12 P CA 0.115 63.191 63.100 -0.040 0.000 0.786 12 P CB 0.494 32.150 31.700 -0.073 0.000 0.927 13 T N 3.057 117.593 114.554 -0.030 0.000 2.863 13 T HA 0.275 4.627 4.350 0.003 0.000 0.299 13 T C 0.689 175.372 174.700 -0.029 0.000 0.973 13 T CA -0.251 61.841 62.100 -0.013 0.000 0.994 13 T CB -0.759 68.103 68.868 -0.010 0.000 0.961 13 T HN 0.233 nan 8.240 nan 0.000 0.552 14 I N 3.548 124.121 120.570 0.006 0.000 2.668 14 I HA 0.021 4.193 4.170 0.003 0.000 0.285 14 I C 1.093 177.238 176.117 0.047 0.000 1.168 14 I CA 0.029 61.345 61.300 0.027 0.000 1.424 14 I CB 0.374 38.450 38.000 0.128 0.000 1.377 14 I HN 0.152 nan 8.210 nan 0.000 0.560 15 K N 6.834 127.236 120.400 0.002 0.000 2.278 15 K HA 0.211 4.532 4.320 0.003 0.000 0.289 15 K C -0.358 176.426 176.600 0.305 0.000 1.080 15 K CA -0.614 55.742 56.287 0.115 0.000 0.934 15 K CB 0.317 32.846 32.500 0.048 0.000 1.093 15 K HN 0.322 nan 8.250 nan 0.000 0.459 16 L N 2.696 124.040 121.223 0.202 0.000 2.492 16 L HA -0.091 4.250 4.340 0.003 0.000 0.280 16 L C 1.936 178.830 176.870 0.040 0.000 1.240 16 L CA 0.610 55.541 54.840 0.151 0.000 0.831 16 L CB 0.033 42.134 42.059 0.070 0.000 1.100 16 L HN 0.480 nan 8.230 nan 0.000 0.505 17 K N 1.594 121.939 120.400 -0.090 0.000 2.030 17 K HA -0.239 4.083 4.320 0.003 0.000 0.222 17 K C 1.925 178.036 176.600 -0.816 0.000 1.056 17 K CA 2.264 58.209 56.287 -0.570 0.000 0.957 17 K CB -0.127 32.182 32.500 -0.318 0.000 0.727 17 K HN 0.498 nan 8.250 nan 0.000 0.452 18 R N -0.030 120.244 120.500 -0.377 0.000 2.148 18 R HA -0.082 4.260 4.340 0.003 0.000 0.227 18 R C 2.456 178.649 176.300 -0.177 0.000 1.103 18 R CA 1.604 57.541 56.100 -0.271 0.000 0.983 18 R CB -0.148 30.067 30.300 -0.142 0.000 0.874 18 R HN 0.467 nan 8.270 nan 0.000 0.451 19 Q N -0.302 119.439 119.800 -0.098 0.000 2.291 19 Q HA -0.136 4.206 4.340 0.003 0.000 0.205 19 Q C 1.217 177.314 176.000 0.162 0.000 0.970 19 Q CA 1.058 56.888 55.803 0.045 0.000 0.876 19 Q CB 0.071 28.872 28.738 0.105 0.000 0.935 19 Q HN 0.655 nan 8.270 nan 0.000 0.455 20 W N -1.331 120.029 121.300 0.100 0.000 3.132 20 W HA 0.483 5.145 4.660 0.003 0.000 0.364 20 W C 0.294 176.839 176.519 0.044 0.000 1.129 20 W CA 0.072 57.473 57.345 0.093 0.000 1.815 20 W CB 0.112 29.651 29.460 0.132 0.000 1.099 20 W HN 0.148 nan 8.180 nan 0.000 0.605 21 G N 1.470 110.216 108.800 -0.089 0.000 2.137 21 G HA2 -0.208 3.754 3.960 0.003 0.000 0.237 21 G HA3 -0.208 3.754 3.960 0.003 0.000 0.237 21 G C 0.502 175.254 174.900 -0.246 0.000 1.002 21 G CA -0.214 44.832 45.100 -0.091 0.000 0.702 21 G HN 0.660 nan 8.290 nan 0.000 0.515 22 G N -0.234 108.073 108.800 -0.821 0.000 2.527 22 G HA2 0.480 4.441 3.960 0.003 0.000 0.248 22 G HA3 0.480 4.441 3.960 0.003 0.000 0.248 22 G C 0.350 174.997 174.900 -0.421 0.000 1.231 22 G CA -0.278 44.250 45.100 -0.953 0.000 0.838 22 G HN 0.323 nan 8.290 nan 0.000 0.570 23 K N 1.627 121.901 120.400 -0.210 0.000 2.126 23 K HA 0.280 4.602 4.320 0.003 0.000 0.257 23 K C -2.136 174.402 176.600 -0.103 0.000 1.007 23 K CA -1.416 54.805 56.287 -0.110 0.000 0.928 23 K CB 1.379 33.858 32.500 -0.035 0.000 1.013 23 K HN 0.318 nan 8.250 nan 0.000 0.473 24 P HA -0.021 nan 4.420 nan 0.000 0.272 24 P C -0.069 177.218 177.300 -0.023 0.000 1.230 24 P CA -0.183 62.886 63.100 -0.052 0.000 0.788 24 P CB 0.583 32.258 31.700 -0.040 0.000 0.949 25 S N 0.567 116.257 115.700 -0.017 0.000 2.568 25 S HA 0.084 4.556 4.470 0.003 0.000 0.282 25 S C 1.258 175.853 174.600 -0.009 0.000 1.338 25 S CA -0.419 57.779 58.200 -0.003 0.000 1.045 25 S CB -0.471 62.720 63.200 -0.015 0.000 0.873 25 S HN 0.315 nan 8.310 nan 0.000 0.516 26 L N 3.682 124.907 121.223 0.004 0.000 2.592 26 L HA 0.385 4.727 4.340 0.003 0.000 0.227 26 L C 1.056 177.914 176.870 -0.019 0.000 1.127 26 L CA 0.061 54.900 54.840 -0.002 0.000 0.884 26 L CB -0.165 41.903 42.059 0.015 0.000 1.065 26 L HN 0.784 nan 8.230 nan 0.000 0.457 27 G N 0.569 109.345 108.800 -0.040 0.000 2.405 27 G HA2 0.406 4.368 3.960 0.003 0.000 0.312 27 G HA3 0.406 4.368 3.960 0.003 0.000 0.312 27 G C -1.456 173.349 174.900 -0.158 0.000 1.579 27 G CA -0.665 44.375 45.100 -0.100 0.000 0.933 27 G HN -0.097 nan 8.290 nan 0.000 0.628 28 L N 1.916 122.951 121.223 -0.312 0.000 2.307 28 L HA 0.611 4.953 4.340 0.003 0.000 0.284 28 L C -0.491 175.957 176.870 -0.702 0.000 1.023 28 L CA -0.909 53.677 54.840 -0.423 0.000 0.810 28 L CB 1.923 43.712 42.059 -0.450 0.000 1.231 28 L HN 0.615 nan 8.230 nan 0.000 0.423 29 H N 1.756 120.572 119.070 -0.424 0.000 2.823 29 H HA 0.377 4.935 4.556 0.004 0.000 0.332 29 H C -1.192 173.942 175.328 -0.323 0.000 0.980 29 H CA -0.423 55.417 56.048 -0.347 0.000 1.286 29 H CB 1.210 30.877 29.762 -0.158 0.000 1.541 29 H HN 0.334 nan 8.280 nan 0.000 0.521 30 Y N 1.441 121.804 120.300 0.105 0.000 2.346 30 Y HA 0.142 4.694 4.550 0.003 0.000 0.330 30 Y C 0.801 176.751 175.900 0.084 0.000 1.178 30 Y CA -0.414 57.733 58.100 0.080 0.000 1.331 30 Y CB 0.703 39.195 38.460 0.053 0.000 1.253 30 Y HN 0.459 nan 8.280 nan 0.000 0.529 31 Q N 1.329 121.272 119.800 0.239 0.000 2.227 31 Q HA 0.405 4.747 4.340 0.003 0.000 0.245 31 Q C -0.805 175.286 176.000 0.152 0.000 0.926 31 Q CA -0.919 54.987 55.803 0.171 0.000 0.895 31 Q CB 1.885 30.727 28.738 0.173 0.000 1.230 31 Q HN 0.434 nan 8.270 nan 0.000 0.450 32 V N 2.510 122.492 119.914 0.114 0.000 2.583 32 V HA 0.130 4.252 4.120 0.003 0.000 0.287 32 V C 0.622 176.764 176.094 0.079 0.000 1.051 32 V CA 0.019 62.369 62.300 0.084 0.000 1.010 32 V CB 1.030 32.892 31.823 0.065 0.000 0.988 32 V HN 0.650 nan 8.190 nan 0.000 0.478 33 R N 4.550 125.083 120.500 0.055 0.000 2.738 33 R HA 0.275 4.617 4.340 0.003 0.000 0.275 33 R C -2.002 174.315 176.300 0.028 0.000 1.121 33 R CA -1.148 54.973 56.100 0.035 0.000 1.207 33 R CB 0.041 30.346 30.300 0.008 0.000 1.141 33 R HN 0.561 nan 8.270 nan 0.000 0.571 34 P HA -0.248 nan 4.420 nan 0.000 0.260 34 P C -0.815 176.519 177.300 0.056 0.000 1.092 34 P CA 0.996 64.104 63.100 0.014 0.000 0.750 34 P CB -0.001 31.709 31.700 0.016 0.000 0.670 35 I N 4.016 124.632 120.570 0.076 0.000 2.441 35 I HA 0.084 4.255 4.170 0.003 0.000 0.287 35 I C 1.898 178.093 176.117 0.130 0.000 1.049 35 I CA 0.060 61.445 61.300 0.142 0.000 1.381 35 I CB 0.806 38.936 38.000 0.217 0.000 1.409 35 I HN 0.383 nan 8.210 nan 0.000 0.523 36 R N 4.585 125.165 120.500 0.134 0.000 2.334 36 R HA 0.172 4.514 4.340 0.003 0.000 0.212 36 R C -0.763 175.456 176.300 -0.135 0.000 0.897 36 R CA 0.218 56.313 56.100 -0.009 0.000 1.056 36 R CB 0.374 30.592 30.300 -0.137 0.000 1.046 36 R HN 0.445 nan 8.270 nan 0.000 0.513 37 Y N -0.227 120.223 120.300 0.250 0.000 2.442 37 Y HA 0.397 4.948 4.550 0.003 0.000 0.344 37 Y C -0.384 175.672 175.900 0.260 0.000 0.976 37 Y CA -1.086 57.183 58.100 0.282 0.000 1.040 37 Y CB 2.345 41.007 38.460 0.337 0.000 1.228 37 Y HN -0.356 nan 8.280 nan 0.000 0.451 38 V N 4.293 124.454 119.914 0.410 0.000 2.487 38 V HA 0.510 4.632 4.120 0.003 0.000 0.298 38 V C -0.749 175.498 176.094 0.255 0.000 1.028 38 V CA -0.920 61.550 62.300 0.283 0.000 0.860 38 V CB 1.731 33.662 31.823 0.181 0.000 0.991 38 V HN 0.518 nan 8.190 nan 0.000 0.427 39 V N 5.642 125.674 119.914 0.196 0.000 2.398 39 V HA 0.497 4.618 4.120 0.003 0.000 0.286 39 V C -0.227 175.912 176.094 0.075 0.000 1.026 39 V CA -0.603 61.773 62.300 0.126 0.000 0.868 39 V CB 1.737 33.683 31.823 0.205 0.000 0.982 39 V HN 0.568 nan 8.190 nan 0.000 0.443 40 I N 4.870 125.438 120.570 -0.004 0.000 2.336 40 I HA 0.507 4.678 4.170 0.003 0.000 0.292 40 I C 0.124 176.161 176.117 -0.133 0.000 0.991 40 I CA -0.077 61.235 61.300 0.020 0.000 1.227 40 I CB 0.821 38.868 38.000 0.079 0.000 1.366 40 I HN 0.618 nan 8.210 nan 0.000 0.466 41 H N 4.693 123.840 119.070 0.129 0.000 2.855 41 H HA 0.504 5.062 4.556 0.002 0.000 0.363 41 H C -0.595 174.894 175.328 0.268 0.000 1.185 41 H CA -0.460 55.699 56.048 0.184 0.000 1.174 41 H CB 2.408 32.297 29.762 0.211 0.000 1.857 41 H HN 0.575 nan 8.280 nan 0.000 0.565 42 H N -1.489 117.754 119.070 0.288 0.000 2.670 42 H HA 0.188 4.745 4.556 0.003 0.000 0.361 42 H C 0.563 175.974 175.328 0.139 0.000 1.169 42 H CA -0.578 55.623 56.048 0.254 0.000 1.198 42 H CB 0.579 30.530 29.762 0.317 0.000 1.700 42 H HN 0.610 nan 8.280 nan 0.000 0.542 43 T N -2.507 112.030 114.554 -0.029 0.000 3.067 43 T HA 0.051 4.403 4.350 0.003 0.000 0.261 43 T C 0.788 175.379 174.700 -0.181 0.000 1.110 43 T CA 0.451 62.520 62.100 -0.052 0.000 1.113 43 T CB -0.702 68.142 68.868 -0.039 0.000 0.917 43 T HN 0.587 nan 8.240 nan 0.000 0.499 44 V N 1.381 121.000 119.914 -0.492 0.000 4.112 44 V HA -0.236 3.886 4.120 0.003 0.000 0.233 44 V C 0.757 176.713 176.094 -0.231 0.000 0.458 44 V CA 1.121 63.170 62.300 -0.419 0.000 0.909 44 V CB -3.456 28.186 31.823 -0.302 0.000 0.963 44 V HN 1.015 nan 8.190 nan 0.000 1.260 45 T N -2.411 112.017 114.554 -0.209 0.000 2.844 45 T HA 0.764 5.116 4.350 0.003 0.000 0.274 45 T C 0.724 175.325 174.700 -0.164 0.000 0.991 45 T CA -0.082 61.922 62.100 -0.159 0.000 0.983 45 T CB 1.700 70.491 68.868 -0.129 0.000 1.310 45 T HN 1.234 nan 8.240 nan 0.000 0.596 46 G N -0.424 108.300 108.800 -0.127 0.000 2.699 46 G HA2 0.420 4.381 3.960 0.003 0.000 0.246 46 G HA3 0.420 4.381 3.960 0.003 0.000 0.246 46 G C -0.369 174.472 174.900 -0.098 0.000 1.219 46 G CA -0.513 44.522 45.100 -0.109 0.000 0.866 46 G HN 0.819 nan 8.290 nan 0.000 0.572 47 E N -1.654 118.508 120.200 -0.065 0.000 2.312 47 E HA 0.495 4.847 4.350 0.003 0.000 0.259 47 E C -0.174 176.423 176.600 -0.006 0.000 1.122 47 E CA -0.303 56.093 56.400 -0.007 0.000 0.922 47 E CB 1.337 31.065 29.700 0.046 0.000 1.109 47 E HN 0.715 nan 8.360 nan 0.000 0.442 48 c N -0.732 117.881 118.600 0.021 0.000 2.891 48 c HA 0.573 5.145 4.570 0.003 0.000 0.342 48 c C 0.098 174.216 174.090 0.047 0.000 1.126 48 c CA -0.720 55.611 56.329 0.003 0.000 1.322 48 c CB 0.609 43.084 42.510 -0.059 0.000 1.763 48 c HN 0.667 nan 8.230 nan 0.000 0.491 49 S N 0.909 116.638 115.700 0.049 0.000 2.941 49 S HA 0.691 5.163 4.470 0.003 0.000 0.251 49 S C 0.200 174.844 174.600 0.074 0.000 1.029 49 S CA 0.251 58.494 58.200 0.072 0.000 1.062 49 S CB 0.286 63.523 63.200 0.061 0.000 0.977 49 S HN 2.062 nan 8.310 nan 0.000 0.552 50 G N 0.265 109.112 108.800 0.078 0.000 2.646 50 G HA2 0.490 4.451 3.960 0.003 0.000 0.291 50 G HA3 0.490 4.451 3.960 0.003 0.000 0.291 50 G C 0.043 175.008 174.900 0.110 0.000 1.445 50 G CA -0.663 44.490 45.100 0.089 0.000 0.814 50 G HN 0.119 nan 8.290 nan 0.000 0.495 51 L N 0.230 121.536 121.223 0.138 0.000 1.971 51 L HA -0.083 4.259 4.340 0.003 0.000 0.215 51 L C 2.585 179.509 176.870 0.091 0.000 1.072 51 L CA 1.759 56.702 54.840 0.171 0.000 0.758 51 L CB -0.494 41.665 42.059 0.166 0.000 0.889 51 L HN 0.475 nan 8.230 nan 0.000 0.433 52 L N 0.344 121.607 121.223 0.066 0.000 2.043 52 L HA -0.229 4.113 4.340 0.003 0.000 0.212 52 L C 2.791 179.665 176.870 0.006 0.000 1.075 52 L CA 1.654 56.518 54.840 0.041 0.000 0.752 52 L CB -1.405 40.675 42.059 0.036 0.000 0.891 52 L HN 0.322 nan 8.230 nan 0.000 0.432 53 K N -1.129 119.269 120.400 -0.004 0.000 2.031 53 K HA -0.058 4.264 4.320 0.003 0.000 0.205 53 K C 2.297 178.839 176.600 -0.097 0.000 1.049 53 K CA 1.402 57.668 56.287 -0.035 0.000 0.939 53 K CB -1.016 31.473 32.500 -0.019 0.000 0.717 53 K HN 0.319 nan 8.250 nan 0.000 0.438 54 c N 1.116 119.629 118.600 -0.146 0.000 2.446 54 c HA -0.017 4.554 4.570 0.003 0.000 0.277 54 c C 2.932 176.765 174.090 -0.427 0.000 1.275 54 c CA 0.694 56.808 56.329 -0.359 0.000 1.727 54 c CB -0.978 41.174 42.510 -0.596 0.000 2.010 54 c HN 0.532 nan 8.230 nan 0.000 0.486 55 A N 0.797 123.464 122.820 -0.255 0.000 1.884 55 A HA -0.317 4.005 4.320 0.003 0.000 0.219 55 A C 2.081 179.630 177.584 -0.059 0.000 1.197 55 A CA 2.364 54.349 52.037 -0.087 0.000 0.637 55 A CB -0.889 18.170 19.000 0.099 0.000 0.827 55 A HN 0.748 nan 8.150 nan 0.000 0.450 56 E N -0.180 119.989 120.200 -0.053 0.000 2.058 56 E HA -0.210 4.142 4.350 0.003 0.000 0.194 56 E C 1.899 178.451 176.600 -0.080 0.000 0.997 56 E CA 1.643 58.021 56.400 -0.036 0.000 0.801 56 E CB -0.320 29.361 29.700 -0.033 0.000 0.746 56 E HN 0.668 nan 8.360 nan 0.000 0.450 57 I N 0.722 121.206 120.570 -0.143 0.000 2.179 57 I HA -0.298 3.873 4.170 0.003 0.000 0.242 57 I C 2.532 178.518 176.117 -0.217 0.000 1.088 57 I CA 1.010 62.207 61.300 -0.172 0.000 1.357 57 I CB -0.321 37.564 38.000 -0.193 0.000 1.051 57 I HN 0.228 nan 8.210 nan 0.000 0.409 58 L N 0.029 121.037 121.223 -0.359 0.000 2.017 58 L HA -0.254 4.088 4.340 0.003 0.000 0.208 58 L C 2.707 179.466 176.870 -0.184 0.000 1.073 58 L CA 1.532 56.045 54.840 -0.545 0.000 0.745 58 L CB -0.686 40.566 42.059 -1.345 0.000 0.894 58 L HN 0.291 nan 8.230 nan 0.000 0.432 59 Q N -0.148 119.688 119.800 0.060 0.000 2.061 59 Q HA -0.204 4.138 4.340 0.003 0.000 0.204 59 Q C 2.078 178.134 176.000 0.093 0.000 0.984 59 Q CA 1.720 57.662 55.803 0.230 0.000 0.846 59 Q CB -0.164 28.691 28.738 0.196 0.000 0.902 59 Q HN 0.514 nan 8.270 nan 0.000 0.421 60 N N 0.229 118.938 118.700 0.014 0.000 2.188 60 N HA -0.132 4.610 4.740 0.003 0.000 0.184 60 N C 1.642 177.141 175.510 -0.017 0.000 1.018 60 N CA 0.985 54.034 53.050 -0.002 0.000 0.858 60 N CB -0.212 38.255 38.487 -0.033 0.000 0.989 60 N HN 0.287 nan 8.380 nan 0.000 0.426 61 M N 0.997 120.542 119.600 -0.090 0.000 2.077 61 M HA -0.196 4.286 4.480 0.003 0.000 0.261 61 M C 2.266 178.420 176.300 -0.245 0.000 1.070 61 M CA 1.512 56.692 55.300 -0.199 0.000 1.125 61 M CB -0.115 32.319 32.600 -0.278 0.000 1.339 61 M HN 0.071 nan 8.290 nan 0.000 0.409 62 Q N -0.015 119.725 119.800 -0.100 0.000 2.112 62 Q HA -0.233 4.109 4.340 0.003 0.000 0.206 62 Q C 1.853 177.901 176.000 0.080 0.000 0.987 62 Q CA 2.238 58.070 55.803 0.047 0.000 0.858 62 Q CB -0.251 28.627 28.738 0.233 0.000 0.905 62 Q HN 0.692 nan 8.270 nan 0.000 0.420 63 A N -0.114 122.752 122.820 0.078 0.000 1.902 63 A HA -0.227 4.095 4.320 0.003 0.000 0.217 63 A C 1.883 179.520 177.584 0.087 0.000 1.181 63 A CA 1.521 53.603 52.037 0.075 0.000 0.623 63 A CB -1.069 17.971 19.000 0.068 0.000 0.818 63 A HN 0.694 nan 8.150 nan 0.000 0.443 64 Y N 0.111 120.394 120.300 -0.029 0.000 2.200 64 Y HA -0.232 4.319 4.550 0.003 0.000 0.290 64 Y C 2.366 178.277 175.900 0.017 0.000 1.137 64 Y CA 2.146 60.236 58.100 -0.016 0.000 1.163 64 Y CB -0.591 37.860 38.460 -0.016 0.000 0.988 64 Y HN 0.561 nan 8.280 nan 0.000 0.518 65 H N -0.834 118.189 119.070 -0.079 0.000 2.353 65 H HA -0.175 4.384 4.556 0.004 0.000 0.300 65 H C 2.092 177.249 175.328 -0.285 0.000 1.090 65 H CA 1.378 57.276 56.048 -0.250 0.000 1.327 65 H CB 0.116 29.933 29.762 0.092 0.000 1.383 65 H HN 0.496 nan 8.280 nan 0.000 0.508 66 Q N 0.112 119.931 119.800 0.031 0.000 2.096 66 Q HA -0.071 4.271 4.340 0.003 0.000 0.197 66 Q C 1.841 177.793 176.000 -0.079 0.000 0.964 66 Q CA 0.815 56.620 55.803 0.003 0.000 0.838 66 Q CB 0.255 29.022 28.738 0.049 0.000 0.906 66 Q HN 0.502 nan 8.270 nan 0.000 0.444 67 N N 0.029 118.671 118.700 -0.096 0.000 2.368 67 N HA -0.085 4.657 4.740 0.003 0.000 0.176 67 N C 1.397 176.799 175.510 -0.181 0.000 1.021 67 N CA 0.849 53.838 53.050 -0.102 0.000 0.888 67 N CB 0.234 38.691 38.487 -0.051 0.000 0.995 67 N HN 0.133 nan 8.380 nan 0.000 0.437 68 E N 0.881 120.886 120.200 -0.324 0.000 2.132 68 E HA 0.230 4.581 4.350 0.003 0.000 0.193 68 E C 1.725 178.007 176.600 -0.529 0.000 0.951 68 E CA 0.311 56.441 56.400 -0.449 0.000 0.843 68 E CB -0.002 29.246 29.700 -0.752 0.000 0.807 68 E HN 0.123 nan 8.360 nan 0.000 0.467 69 L N 0.904 121.678 121.223 -0.748 0.000 2.599 69 L HA 0.059 4.400 4.340 0.003 0.000 0.230 69 L C -0.213 176.239 176.870 -0.696 0.000 1.141 69 L CA 0.379 54.675 54.840 -0.907 0.000 0.877 69 L CB -0.197 40.909 42.059 -1.589 0.000 1.009 69 L HN 0.122 nan 8.230 nan 0.000 0.447 70 D N -0.308 119.851 120.400 -0.401 0.000 2.837 70 D HA -0.224 4.418 4.640 0.003 0.000 0.230 70 D C 0.061 176.390 176.300 0.048 0.000 1.152 70 D CA 0.913 54.826 54.000 -0.145 0.000 0.736 70 D CB -1.610 39.144 40.800 -0.076 0.000 1.084 70 D HN 0.285 nan 8.370 nan 0.000 0.429 71 F N 0.190 120.091 119.950 -0.081 0.000 2.406 71 F HA 0.124 4.653 4.527 0.003 0.000 0.327 71 F C 2.185 177.972 175.800 -0.021 0.000 1.153 71 F CA -0.828 57.135 58.000 -0.061 0.000 1.218 71 F CB 0.358 39.306 39.000 -0.085 0.000 1.215 71 F HN -0.250 nan 8.300 nan 0.000 0.570 72 N N -0.158 118.654 118.700 0.188 0.000 2.270 72 N HA -0.112 4.629 4.740 0.003 0.000 0.181 72 N C -0.323 175.252 175.510 0.107 0.000 1.016 72 N CA 0.716 53.830 53.050 0.106 0.000 0.870 72 N CB 0.139 38.668 38.487 0.070 0.000 0.979 72 N HN 0.460 nan 8.380 nan 0.000 0.431 73 D N -1.096 119.394 120.400 0.149 0.000 2.643 73 D HA 0.233 4.875 4.640 0.003 0.000 0.283 73 D C -1.008 175.448 176.300 0.260 0.000 1.242 73 D CA -0.795 53.299 54.000 0.157 0.000 0.863 73 D CB 1.675 42.533 40.800 0.096 0.000 1.382 73 D HN -0.164 nan 8.370 nan 0.000 0.444 74 I N 1.508 122.246 120.570 0.279 0.000 2.989 74 I HA -0.185 3.987 4.170 0.003 0.000 0.311 74 I C 1.731 178.023 176.117 0.292 0.000 1.221 74 I CA 0.665 62.191 61.300 0.377 0.000 1.449 74 I CB 0.677 38.830 38.000 0.254 0.000 1.325 74 I HN 0.432 nan 8.210 nan 0.000 0.557 75 S N 6.324 122.200 115.700 0.293 0.000 2.382 75 S HA -0.161 4.311 4.470 0.003 0.000 0.228 75 S C 0.478 175.005 174.600 -0.122 0.000 1.027 75 S CA 0.599 58.675 58.200 -0.206 0.000 0.991 75 S CB -0.407 62.429 63.200 -0.607 0.000 0.823 75 S HN 0.605 nan 8.310 nan 0.000 0.469 76 Y N 2.384 122.764 120.300 0.134 0.000 2.304 76 Y HA 0.390 4.942 4.550 0.003 0.000 0.327 76 Y C 1.746 177.597 175.900 -0.082 0.000 1.209 76 Y CA -0.885 57.221 58.100 0.010 0.000 1.299 76 Y CB 0.366 38.822 38.460 -0.006 0.000 1.249 76 Y HN -0.003 nan 8.280 nan 0.000 0.519 77 N N 1.550 120.222 118.700 -0.047 0.000 2.142 77 N HA -0.086 4.656 4.740 0.003 0.000 0.186 77 N C -0.693 174.370 175.510 -0.745 0.000 1.023 77 N CA 1.352 54.177 53.050 -0.376 0.000 0.852 77 N CB 0.100 38.373 38.487 -0.356 0.000 0.998 77 N HN 0.406 nan 8.380 nan 0.000 0.424 78 F N -0.307 119.580 119.950 -0.106 0.000 2.601 78 F HA 0.472 5.000 4.527 0.003 0.000 0.309 78 F C -0.864 174.853 175.800 -0.139 0.000 1.089 78 F CA -0.998 56.915 58.000 -0.144 0.000 0.940 78 F CB 1.608 40.436 39.000 -0.288 0.000 1.273 78 F HN -0.314 nan 8.300 nan 0.000 0.450 79 L N 3.336 124.612 121.223 0.087 0.000 2.381 79 L HA 0.650 4.992 4.340 0.003 0.000 0.268 79 L C -0.975 175.911 176.870 0.026 0.000 0.997 79 L CA -0.357 54.459 54.840 -0.040 0.000 0.818 79 L CB 2.240 44.256 42.059 -0.072 0.000 1.310 79 L HN 0.431 nan 8.230 nan 0.000 0.416 80 I N 1.512 122.044 120.570 -0.063 0.000 2.410 80 I HA 0.540 4.712 4.170 0.003 0.000 0.286 80 I C 0.628 176.837 176.117 0.155 0.000 1.009 80 I CA -0.396 60.910 61.300 0.009 0.000 1.111 80 I CB 1.780 39.659 38.000 -0.200 0.000 1.262 80 I HN 0.701 nan 8.210 nan 0.000 0.443 81 G N 3.143 112.096 108.800 0.255 0.000 2.580 81 G HA2 0.083 4.045 3.960 0.003 0.000 0.278 81 G HA3 0.083 4.045 3.960 0.003 0.000 0.278 81 G C 0.555 175.578 174.900 0.204 0.000 1.212 81 G CA -0.334 44.910 45.100 0.240 0.000 0.939 81 G HN 0.595 nan 8.290 nan 0.000 0.513 82 N N 0.344 119.150 118.700 0.177 0.000 2.289 82 N HA -0.107 4.635 4.740 0.003 0.000 0.184 82 N C 1.761 177.338 175.510 0.112 0.000 1.016 82 N CA 1.343 54.482 53.050 0.148 0.000 0.872 82 N CB -0.014 38.551 38.487 0.130 0.000 0.973 82 N HN 0.655 nan 8.380 nan 0.000 0.433 83 D N -1.009 119.459 120.400 0.113 0.000 2.378 83 D HA 0.023 4.664 4.640 0.003 0.000 0.222 83 D C 1.227 177.563 176.300 0.060 0.000 0.980 83 D CA 0.883 54.933 54.000 0.083 0.000 0.907 83 D CB -0.644 40.211 40.800 0.092 0.000 0.899 83 D HN 0.204 nan 8.370 nan 0.000 0.527 84 G N -0.029 108.815 108.800 0.073 0.000 2.143 84 G HA2 -0.240 3.722 3.960 0.003 0.000 0.249 84 G HA3 -0.240 3.722 3.960 0.003 0.000 0.249 84 G C 0.027 174.915 174.900 -0.020 0.000 0.981 84 G CA 0.112 45.237 45.100 0.041 0.000 0.665 84 G HN 0.351 nan 8.290 nan 0.000 0.528 85 I N 1.254 121.790 120.570 -0.057 0.000 2.441 85 I HA 0.279 4.451 4.170 0.003 0.000 0.287 85 I C 1.006 176.946 176.117 -0.295 0.000 1.049 85 I CA -0.651 60.502 61.300 -0.244 0.000 1.381 85 I CB 1.315 39.053 38.000 -0.438 0.000 1.409 85 I HN -0.111 nan 8.210 nan 0.000 0.523 86 V N 8.276 128.030 119.914 -0.268 0.000 2.408 86 V HA 0.144 4.266 4.120 0.003 0.000 0.267 86 V C -0.393 175.578 176.094 -0.204 0.000 1.047 86 V CA -0.457 61.737 62.300 -0.177 0.000 0.937 86 V CB 0.057 31.775 31.823 -0.175 0.000 0.999 86 V HN 0.383 nan 8.190 nan 0.000 0.472 87 Y N 2.430 122.757 120.300 0.045 0.000 2.330 87 Y HA 0.338 4.889 4.550 0.003 0.000 0.336 87 Y C 0.687 176.697 175.900 0.184 0.000 1.036 87 Y CA -0.552 57.587 58.100 0.065 0.000 1.125 87 Y CB 1.040 39.376 38.460 -0.206 0.000 1.194 87 Y HN 0.631 nan 8.280 nan 0.000 0.469 88 E N 2.182 122.653 120.200 0.452 0.000 2.366 88 E HA 0.242 4.594 4.350 0.003 0.000 0.266 88 E C 0.223 177.034 176.600 0.352 0.000 1.015 88 E CA 0.136 56.716 56.400 0.300 0.000 0.906 88 E CB 0.611 30.465 29.700 0.258 0.000 0.979 88 E HN 0.958 nan 8.360 nan 0.000 0.443 89 G N 2.433 111.262 108.800 0.049 0.000 2.992 89 G HA2 -0.075 3.887 3.960 0.003 0.000 0.201 89 G HA3 -0.075 3.887 3.960 0.003 0.000 0.201 89 G C 0.975 175.896 174.900 0.035 0.000 2.057 89 G CA 0.356 45.546 45.100 0.150 0.000 0.800 89 G HN 0.551 nan 8.290 nan 0.000 0.700 90 T N 0.328 114.848 114.554 -0.055 0.000 2.788 90 T HA 0.327 4.679 4.350 0.003 0.000 0.268 90 T C 1.118 175.720 174.700 -0.164 0.000 1.044 90 T CA 2.028 64.086 62.100 -0.069 0.000 1.139 90 T CB -0.662 68.182 68.868 -0.039 0.000 0.867 90 T HN 1.638 nan 8.240 nan 0.000 0.454 91 G N -0.405 108.127 108.800 -0.446 0.000 2.663 91 G HA2 -0.134 3.827 3.960 0.003 0.000 0.686 91 G HA3 -0.134 3.827 3.960 0.003 0.000 0.686 91 G C -0.809 173.898 174.900 -0.322 0.000 1.288 91 G CA -0.757 44.011 45.100 -0.554 0.000 0.836 91 G HN 0.429 nan 8.290 nan 0.000 0.584 92 W N 0.345 121.636 121.300 -0.015 0.000 2.257 92 W HA 0.360 5.022 4.660 0.002 0.000 0.337 92 W C 1.546 178.128 176.519 0.105 0.000 1.321 92 W CA 1.571 59.017 57.345 0.168 0.000 1.267 92 W CB 0.687 30.296 29.460 0.248 0.000 1.187 92 W HN 2.130 nan 8.180 nan 0.000 0.565 93 G N 2.085 111.139 108.800 0.423 0.000 2.176 93 G HA2 -0.299 3.662 3.960 0.003 0.000 0.253 93 G HA3 -0.299 3.662 3.960 0.003 0.000 0.253 93 G C -0.474 174.566 174.900 0.234 0.000 0.979 93 G CA -0.268 45.005 45.100 0.288 0.000 0.641 93 G HN 0.423 nan 8.290 nan 0.000 0.530 94 L N -0.006 121.321 121.223 0.174 0.000 2.386 94 L HA 0.579 4.920 4.340 0.003 0.000 0.271 94 L C 0.698 177.611 176.870 0.072 0.000 0.993 94 L CA -1.309 53.589 54.840 0.096 0.000 0.819 94 L CB 1.945 44.032 42.059 0.046 0.000 1.294 94 L HN 0.265 nan 8.230 nan 0.000 0.414 95 R N 1.697 122.225 120.500 0.047 0.000 2.421 95 R HA 0.394 4.736 4.340 0.003 0.000 0.305 95 R C 0.230 176.521 176.300 -0.015 0.000 1.039 95 R CA 0.190 56.303 56.100 0.021 0.000 1.003 95 R CB 0.840 31.133 30.300 -0.012 0.000 0.959 95 R HN 0.738 nan 8.270 nan 0.000 0.427 96 G N 1.747 110.545 108.800 -0.004 0.000 2.574 96 G HA2 0.500 4.462 3.960 0.003 0.000 0.248 96 G HA3 0.500 4.462 3.960 0.003 0.000 0.248 96 G C -0.495 174.239 174.900 -0.276 0.000 1.422 96 G CA -0.270 44.806 45.100 -0.040 0.000 1.051 96 G HN 0.751 nan 8.290 nan 0.000 0.560 97 A N -1.489 121.075 122.820 -0.427 0.000 2.579 97 A HA 0.428 4.750 4.320 0.003 0.000 0.254 97 A C 0.676 177.832 177.584 -0.714 0.000 0.873 97 A CA 0.485 52.066 52.037 -0.761 0.000 1.106 97 A CB -0.618 17.541 19.000 -1.402 0.000 1.222 97 A HN 0.758 nan 8.150 nan 0.000 0.470 98 H N -2.166 116.684 119.070 -0.365 0.000 2.520 98 H HA 0.321 4.879 4.556 0.003 0.000 0.279 98 H C 0.013 175.248 175.328 -0.156 0.000 0.990 98 H CA 1.155 56.995 56.048 -0.347 0.000 1.288 98 H CB 0.235 29.897 29.762 -0.167 0.000 1.446 98 H HN 0.094 nan 8.280 nan 0.000 0.538 99 T N 0.837 115.215 114.554 -0.294 0.000 3.348 99 T HA 0.068 4.420 4.350 0.003 0.000 0.328 99 T C -1.422 173.269 174.700 -0.014 0.000 0.913 99 T CA -0.822 61.310 62.100 0.054 0.000 1.043 99 T CB 0.178 69.246 68.868 0.332 0.000 1.021 99 T HN 0.312 nan 8.240 nan 0.000 0.461 100 Y N 2.501 122.777 120.300 -0.039 0.000 2.904 100 Y HA 0.279 4.830 4.550 0.001 0.000 0.336 100 Y C 1.396 177.314 175.900 0.030 0.000 1.263 100 Y CA 1.965 60.038 58.100 -0.046 0.000 1.547 100 Y CB 0.059 38.504 38.460 -0.026 0.000 1.272 100 Y HN 1.000 nan 8.280 nan 0.000 0.596 101 G N 3.771 111.936 108.800 -1.059 0.000 2.267 101 G HA2 -0.372 3.590 3.960 0.003 0.000 0.257 101 G HA3 -0.372 3.590 3.960 0.003 0.000 0.257 101 G C 0.222 174.714 174.900 -0.680 0.000 0.998 101 G CA 0.642 45.241 45.100 -0.835 0.000 0.620 101 G HN 0.720 nan 8.290 nan 0.000 0.529 102 Y N 0.536 120.641 120.300 -0.326 0.000 2.707 102 Y HA 0.316 4.867 4.550 0.002 0.000 0.249 102 Y C 1.872 177.675 175.900 -0.162 0.000 1.166 102 Y CA -0.012 57.967 58.100 -0.200 0.000 1.184 102 Y CB 0.344 38.736 38.460 -0.113 0.000 1.240 102 Y HN 0.169 nan 8.280 nan 0.000 0.547 103 N N 0.610 119.179 118.700 -0.219 0.000 2.148 103 N HA -0.077 4.665 4.740 0.003 0.000 0.186 103 N C 2.069 177.524 175.510 -0.091 0.000 1.031 103 N CA 1.398 54.287 53.050 -0.268 0.000 0.848 103 N CB -0.280 37.987 38.487 -0.367 0.000 1.005 103 N HN 0.345 nan 8.380 nan 0.000 0.427 104 A N 1.459 124.204 122.820 -0.126 0.000 1.930 104 A HA -0.034 4.288 4.320 0.003 0.000 0.217 104 A C 2.015 179.607 177.584 0.014 0.000 1.175 104 A CA 1.019 53.020 52.037 -0.060 0.000 0.627 104 A CB -0.533 18.404 19.000 -0.105 0.000 0.815 104 A HN 0.459 nan 8.150 nan 0.000 0.443 105 I N -4.511 116.060 120.570 0.003 0.000 4.018 105 I HA 0.488 4.660 4.170 0.003 0.000 0.337 105 I C 0.755 177.029 176.117 0.261 0.000 1.327 105 I CA 0.125 61.486 61.300 0.101 0.000 1.100 105 I CB 0.293 38.309 38.000 0.026 0.000 1.025 105 I HN 0.119 nan 8.210 nan 0.000 0.396 106 G N 0.450 109.416 108.800 0.275 0.000 2.605 106 G HA2 0.605 4.566 3.960 0.003 0.000 0.296 106 G HA3 0.605 4.566 3.960 0.003 0.000 0.296 106 G C -1.187 173.939 174.900 0.378 0.000 1.304 106 G CA -0.463 44.875 45.100 0.397 0.000 0.941 106 G HN 0.008 nan 8.290 nan 0.000 0.475 107 T N 0.409 115.162 114.554 0.331 0.000 2.756 107 T HA 0.587 4.939 4.350 0.003 0.000 0.290 107 T C 0.465 175.198 174.700 0.055 0.000 0.985 107 T CA -0.144 62.092 62.100 0.227 0.000 0.955 107 T CB 1.371 70.401 68.868 0.271 0.000 0.930 107 T HN 0.769 nan 8.240 nan 0.000 0.451 108 G N 2.799 111.400 108.800 -0.332 0.000 2.332 108 G HA2 0.653 4.614 3.960 0.003 0.000 0.310 108 G HA3 0.653 4.614 3.960 0.003 0.000 0.310 108 G C -0.606 174.176 174.900 -0.197 0.000 1.123 108 G CA -0.568 44.129 45.100 -0.672 0.000 0.873 108 G HN 0.748 nan 8.290 nan 0.000 0.460 109 I N 1.850 122.382 120.570 -0.063 0.000 2.418 109 I HA 0.474 4.645 4.170 0.003 0.000 0.287 109 I C 0.287 176.291 176.117 -0.188 0.000 1.008 109 I CA -0.781 60.458 61.300 -0.102 0.000 1.104 109 I CB 2.110 40.030 38.000 -0.132 0.000 1.264 109 I HN 0.538 nan 8.210 nan 0.000 0.438 110 A N 6.496 129.097 122.820 -0.365 0.000 2.292 110 A HA 0.744 5.066 4.320 0.003 0.000 0.319 110 A C -0.910 176.483 177.584 -0.319 0.000 1.206 110 A CA -0.321 51.446 52.037 -0.450 0.000 0.835 110 A CB 0.362 18.655 19.000 -1.178 0.000 1.164 110 A HN 0.536 nan 8.150 nan 0.000 0.505 111 F N 2.061 122.025 119.950 0.023 0.000 2.420 111 F HA 0.318 4.847 4.527 0.002 0.000 0.352 111 F C 0.640 176.589 175.800 0.249 0.000 1.108 111 F CA -0.047 58.039 58.000 0.144 0.000 1.162 111 F CB 0.977 40.047 39.000 0.117 0.000 1.118 111 F HN 0.362 nan 8.300 nan 0.000 0.510 112 I N 4.163 124.922 120.570 0.314 0.000 2.494 112 I HA 0.416 4.588 4.170 0.003 0.000 0.289 112 I C 0.744 176.988 176.117 0.212 0.000 1.106 112 I CA 0.419 61.814 61.300 0.158 0.000 1.369 112 I CB -0.547 37.477 38.000 0.039 0.000 1.410 112 I HN 0.829 nan 8.210 nan 0.000 0.523 113 G N 5.483 114.260 108.800 -0.038 0.000 2.339 113 G HA2 -0.031 3.931 3.960 0.003 0.000 0.275 113 G HA3 -0.031 3.931 3.960 0.003 0.000 0.275 113 G C -1.744 172.719 174.900 -0.728 0.000 1.323 113 G CA -0.867 43.961 45.100 -0.453 0.000 0.927 113 G HN 0.584 nan 8.290 nan 0.000 0.486 114 N N -0.667 117.404 118.700 -1.049 0.000 2.461 114 N HA 0.678 5.419 4.740 0.003 0.000 0.284 114 N C -0.959 174.178 175.510 -0.621 0.000 1.049 114 N CA -0.692 52.024 53.050 -0.555 0.000 0.889 114 N CB 0.941 39.256 38.487 -0.286 0.000 1.365 114 N HN 0.351 nan 8.380 nan 0.000 0.499 115 F N 2.889 123.012 119.950 0.290 0.000 2.881 115 F HA 0.243 4.771 4.527 0.003 0.000 0.343 115 F C 1.170 176.956 175.800 -0.022 0.000 1.233 115 F CA -0.525 57.509 58.000 0.057 0.000 1.262 115 F CB 0.640 39.625 39.000 -0.024 0.000 0.980 115 F HN 0.305 nan 8.300 nan 0.000 0.506 116 V N 0.003 119.986 119.914 0.114 0.000 2.295 116 V HA -0.244 3.878 4.120 0.003 0.000 0.246 116 V C 1.270 177.393 176.094 0.047 0.000 1.049 116 V CA 1.941 64.274 62.300 0.055 0.000 1.024 116 V CB -0.144 31.714 31.823 0.058 0.000 0.648 116 V HN 0.363 nan 8.190 nan 0.000 0.447 117 D N -0.810 119.624 120.400 0.057 0.000 2.440 117 D HA 0.269 4.911 4.640 0.003 0.000 0.216 117 D C 0.375 176.706 176.300 0.050 0.000 1.150 117 D CA 0.191 54.215 54.000 0.039 0.000 0.832 117 D CB 0.911 41.727 40.800 0.027 0.000 0.992 117 D HN 0.473 nan 8.370 nan 0.000 0.502 118 K N 0.073 120.528 120.400 0.092 0.000 2.658 118 K HA 0.323 4.644 4.320 0.003 0.000 0.293 118 K C -2.056 174.631 176.600 0.145 0.000 1.026 118 K CA -0.689 55.666 56.287 0.114 0.000 0.871 118 K CB 1.444 34.034 32.500 0.150 0.000 1.524 118 K HN -0.211 nan 8.250 nan 0.000 0.400 119 L N 2.261 123.506 121.223 0.036 0.000 2.334 119 L HA 0.617 4.959 4.340 0.003 0.000 0.272 119 L C -2.329 174.344 176.870 -0.328 0.000 1.020 119 L CA -2.116 52.610 54.840 -0.191 0.000 0.812 119 L CB 1.006 42.962 42.059 -0.172 0.000 1.264 119 L HN 0.608 nan 8.230 nan 0.000 0.439 120 P HA 0.121 nan 4.420 nan 0.000 0.270 120 P C -0.624 176.534 177.300 -0.236 0.000 1.227 120 P CA -0.291 62.366 63.100 -0.739 0.000 0.788 120 P CB 0.300 31.393 31.700 -1.011 0.000 0.926 121 S N 0.241 115.907 115.700 -0.057 0.000 2.580 121 S HA -0.039 4.433 4.470 0.003 0.000 0.261 121 S C 0.661 175.254 174.600 -0.012 0.000 1.366 121 S CA 0.301 58.500 58.200 -0.002 0.000 0.996 121 S CB -0.077 63.151 63.200 0.047 0.000 0.902 121 S HN 0.350 nan 8.310 nan 0.000 0.566 122 D N 1.354 121.756 120.400 0.003 0.000 2.117 122 D HA 0.040 4.681 4.640 0.003 0.000 0.198 122 D C 2.248 178.563 176.300 0.025 0.000 0.982 122 D CA 1.682 55.687 54.000 0.008 0.000 0.828 122 D CB -0.501 40.301 40.800 0.003 0.000 0.967 122 D HN 0.686 nan 8.370 nan 0.000 0.464 123 A N 0.923 123.762 122.820 0.032 0.000 1.883 123 A HA -0.105 4.217 4.320 0.003 0.000 0.217 123 A C 2.276 179.901 177.584 0.068 0.000 1.186 123 A CA 2.108 54.169 52.037 0.038 0.000 0.624 123 A CB -1.026 17.997 19.000 0.037 0.000 0.822 123 A HN 0.246 nan 8.150 nan 0.000 0.444 124 A N -0.367 122.515 122.820 0.104 0.000 1.883 124 A HA -0.077 4.245 4.320 0.003 0.000 0.217 124 A C 2.208 179.982 177.584 0.317 0.000 1.186 124 A CA 1.589 53.746 52.037 0.200 0.000 0.624 124 A CB -0.615 18.529 19.000 0.241 0.000 0.822 124 A HN 0.482 nan 8.150 nan 0.000 0.444 125 L N -1.310 120.042 121.223 0.216 0.000 2.056 125 L HA -0.207 4.135 4.340 0.003 0.000 0.207 125 L C 2.897 179.874 176.870 0.177 0.000 1.078 125 L CA 1.684 56.687 54.840 0.271 0.000 0.749 125 L CB -0.458 41.687 42.059 0.143 0.000 0.901 125 L HN 0.453 nan 8.230 nan 0.000 0.433 126 Q N 0.344 120.182 119.800 0.063 0.000 2.050 126 Q HA -0.156 4.186 4.340 0.003 0.000 0.202 126 Q C 2.200 178.195 176.000 -0.008 0.000 0.980 126 Q CA 2.095 57.889 55.803 -0.016 0.000 0.840 126 Q CB -0.345 28.382 28.738 -0.018 0.000 0.898 126 Q HN 0.413 nan 8.270 nan 0.000 0.424 127 A N 0.283 123.120 122.820 0.028 0.000 1.948 127 A HA -0.149 4.173 4.320 0.003 0.000 0.220 127 A C 2.264 179.840 177.584 -0.013 0.000 1.177 127 A CA 2.125 54.161 52.037 -0.002 0.000 0.636 127 A CB -1.150 17.848 19.000 -0.002 0.000 0.815 127 A HN 0.515 nan 8.150 nan 0.000 0.449 128 A N -0.196 122.670 122.820 0.077 0.000 1.873 128 A HA -0.139 4.183 4.320 0.003 0.000 0.215 128 A C 2.115 179.730 177.584 0.051 0.000 1.186 128 A CA 1.662 53.760 52.037 0.102 0.000 0.616 128 A CB -0.407 18.865 19.000 0.452 0.000 0.823 128 A HN 0.537 nan 8.150 nan 0.000 0.442 129 K N -0.356 120.011 120.400 -0.055 0.000 2.097 129 K HA -0.150 4.172 4.320 0.003 0.000 0.206 129 K C 1.459 178.004 176.600 -0.091 0.000 1.049 129 K CA 1.469 57.645 56.287 -0.185 0.000 0.933 129 K CB -0.311 31.970 32.500 -0.364 0.000 0.717 129 K HN 0.384 nan 8.250 nan 0.000 0.442 130 D N 1.218 121.574 120.400 -0.072 0.000 2.117 130 D HA -0.143 4.499 4.640 0.003 0.000 0.197 130 D C 1.855 178.129 176.300 -0.044 0.000 0.987 130 D CA 0.706 54.674 54.000 -0.054 0.000 0.829 130 D CB -0.250 40.520 40.800 -0.049 0.000 0.961 130 D HN 0.012 nan 8.370 nan 0.000 0.460 131 L N 0.406 121.591 121.223 -0.064 0.000 2.046 131 L HA -0.099 4.243 4.340 0.003 0.000 0.208 131 L C 2.048 178.919 176.870 0.002 0.000 1.077 131 L CA 1.372 56.165 54.840 -0.078 0.000 0.747 131 L CB -0.376 41.541 42.059 -0.237 0.000 0.896 131 L HN 0.006 nan 8.230 nan 0.000 0.432 132 L N -0.753 120.458 121.223 -0.019 0.000 2.093 132 L HA -0.118 4.224 4.340 0.003 0.000 0.208 132 L C 2.696 179.544 176.870 -0.038 0.000 1.085 132 L CA 1.032 55.843 54.840 -0.048 0.000 0.755 132 L CB -0.969 41.084 42.059 -0.010 0.000 0.904 132 L HN 0.358 nan 8.230 nan 0.000 0.435 133 A N -0.665 122.152 122.820 -0.006 0.000 1.877 133 A HA -0.233 4.089 4.320 0.003 0.000 0.216 133 A C 2.411 179.985 177.584 -0.016 0.000 1.186 133 A CA 1.948 53.987 52.037 0.004 0.000 0.620 133 A CB -1.220 17.776 19.000 -0.006 0.000 0.822 133 A HN 0.518 nan 8.150 nan 0.000 0.443 134 c N -0.986 117.603 118.600 -0.020 0.000 2.446 134 c HA 0.043 4.615 4.570 0.003 0.000 0.277 134 c C 3.017 177.052 174.090 -0.091 0.000 1.275 134 c CA 0.427 56.736 56.329 -0.033 0.000 1.727 134 c CB -1.676 40.831 42.510 -0.004 0.000 2.010 134 c HN 0.719 nan 8.230 nan 0.000 0.486 135 G N 1.362 110.111 108.800 -0.085 0.000 2.513 135 G HA2 -0.258 3.704 3.960 0.003 0.000 0.219 135 G HA3 -0.258 3.704 3.960 0.003 0.000 0.219 135 G C 1.649 176.366 174.900 -0.304 0.000 1.160 135 G CA 2.080 46.986 45.100 -0.324 0.000 0.767 135 G HN 0.505 nan 8.290 nan 0.000 0.571 136 V N -1.496 118.326 119.914 -0.154 0.000 2.307 136 V HA -0.180 3.942 4.120 0.003 0.000 0.245 136 V C 2.565 178.611 176.094 -0.079 0.000 1.045 136 V CA 2.319 64.572 62.300 -0.078 0.000 1.024 136 V CB -1.067 30.781 31.823 0.043 0.000 0.651 136 V HN 0.409 nan 8.190 nan 0.000 0.449 137 Q N 0.301 120.059 119.800 -0.070 0.000 2.077 137 Q HA -0.281 4.060 4.340 0.003 0.000 0.206 137 Q C 2.322 178.269 176.000 -0.088 0.000 0.989 137 Q CA 2.397 58.164 55.803 -0.060 0.000 0.853 137 Q CB -0.172 28.538 28.738 -0.046 0.000 0.907 137 Q HN 0.781 nan 8.270 nan 0.000 0.418 138 Q N -1.372 118.345 119.800 -0.140 0.000 2.482 138 Q HA 0.086 4.428 4.340 0.003 0.000 0.209 138 Q C 0.760 176.649 176.000 -0.185 0.000 0.961 138 Q CA 0.429 56.134 55.803 -0.163 0.000 0.945 138 Q CB 0.478 29.089 28.738 -0.212 0.000 1.012 138 Q HN 0.594 nan 8.270 nan 0.000 0.515 139 G N 0.840 109.537 108.800 -0.171 0.000 2.153 139 G HA2 -0.296 3.666 3.960 0.003 0.000 0.252 139 G HA3 -0.296 3.666 3.960 0.003 0.000 0.252 139 G C 0.718 175.493 174.900 -0.207 0.000 0.994 139 G CA 0.469 45.481 45.100 -0.147 0.000 0.698 139 G HN 0.316 nan 8.290 nan 0.000 0.521 140 E N -0.673 119.299 120.200 -0.380 0.000 2.107 140 E HA 0.098 4.449 4.350 0.003 0.000 0.191 140 E C 1.459 177.888 176.600 -0.286 0.000 0.982 140 E CA 0.742 56.836 56.400 -0.510 0.000 0.809 140 E CB 0.166 29.049 29.700 -1.362 0.000 0.756 140 E HN 0.632 nan 8.360 nan 0.000 0.459 141 L N 1.176 122.247 121.223 -0.252 0.000 2.346 141 L HA 0.217 4.559 4.340 0.003 0.000 0.274 141 L C 0.332 177.196 176.870 -0.010 0.000 1.007 141 L CA -0.840 53.933 54.840 -0.111 0.000 0.818 141 L CB 1.942 43.854 42.059 -0.245 0.000 1.284 141 L HN -0.078 nan 8.230 nan 0.000 0.424 142 S N 0.178 115.923 115.700 0.075 0.000 2.579 142 S HA 0.089 4.561 4.470 0.003 0.000 0.275 142 S C 0.771 175.478 174.600 0.179 0.000 1.345 142 S CA -0.463 57.794 58.200 0.095 0.000 1.031 142 S CB 1.206 64.454 63.200 0.079 0.000 0.892 142 S HN 0.737 nan 8.310 nan 0.000 0.529 143 E N 0.913 121.188 120.200 0.125 0.000 2.118 143 E HA -0.174 4.178 4.350 0.003 0.000 0.195 143 E C 0.420 177.143 176.600 0.205 0.000 0.992 143 E CA 1.450 57.941 56.400 0.152 0.000 0.804 143 E CB -0.085 29.664 29.700 0.082 0.000 0.741 143 E HN 0.884 nan 8.360 nan 0.000 0.458 144 D N -0.055 120.420 120.400 0.125 0.000 2.894 144 D HA -0.051 4.590 4.640 0.003 0.000 0.248 144 D C -0.208 176.128 176.300 0.059 0.000 1.291 144 D CA -0.556 53.484 54.000 0.068 0.000 0.840 144 D CB -0.977 39.815 40.800 -0.014 0.000 1.044 144 D HN 0.147 nan 8.370 nan 0.000 0.484 145 Y N 0.310 120.689 120.300 0.132 0.000 2.683 145 Y HA 0.383 4.934 4.550 0.003 0.000 0.340 145 Y C 0.024 175.994 175.900 0.117 0.000 1.245 145 Y CA -1.561 56.557 58.100 0.029 0.000 1.485 145 Y CB 0.578 39.025 38.460 -0.023 0.000 1.328 145 Y HN 0.124 nan 8.280 nan 0.000 0.603 146 A N 5.371 128.234 122.820 0.072 0.000 2.301 146 A HA 0.554 4.876 4.320 0.003 0.000 0.298 146 A C -1.171 176.612 177.584 0.332 0.000 1.185 146 A CA -0.803 51.281 52.037 0.077 0.000 0.830 146 A CB 0.505 19.472 19.000 -0.055 0.000 1.112 146 A HN 0.899 nan 8.150 nan 0.000 0.508 147 L N 4.592 126.009 121.223 0.324 0.000 2.296 147 L HA 0.780 5.122 4.340 0.003 0.000 0.286 147 L C -0.436 176.634 176.870 0.333 0.000 1.023 147 L CA -0.301 54.794 54.840 0.425 0.000 0.812 147 L CB 0.898 43.287 42.059 0.550 0.000 1.223 147 L HN 0.669 nan 8.230 nan 0.000 0.421 148 I N 1.962 122.700 120.570 0.280 0.000 2.934 148 I HA 0.905 5.076 4.170 0.003 0.000 0.306 148 I C -0.480 175.735 176.117 0.162 0.000 1.110 148 I CA -1.111 60.318 61.300 0.215 0.000 1.019 148 I CB 2.055 40.064 38.000 0.016 0.000 1.227 148 I HN 0.664 nan 8.210 nan 0.000 0.434 149 A N 2.405 125.316 122.820 0.151 0.000 2.316 149 A HA 0.592 4.914 4.320 0.003 0.000 0.284 149 A C 1.233 178.681 177.584 -0.227 0.000 1.115 149 A CA 0.126 52.109 52.037 -0.090 0.000 0.812 149 A CB 0.686 19.509 19.000 -0.295 0.000 1.064 149 A HN 1.110 nan 8.150 nan 0.000 0.489 150 G N 0.903 109.473 108.800 -0.383 0.000 2.469 150 G HA2 -0.288 3.674 3.960 0.003 0.000 0.219 150 G HA3 -0.288 3.674 3.960 0.003 0.000 0.219 150 G C 1.770 176.575 174.900 -0.157 0.000 1.150 150 G CA 1.700 46.590 45.100 -0.348 0.000 0.763 150 G HN 1.337 nan 8.290 nan 0.000 0.561 151 S N 0.066 115.634 115.700 -0.219 0.000 2.440 151 S HA -0.177 4.295 4.470 0.003 0.000 0.238 151 S C 2.093 176.612 174.600 -0.134 0.000 1.010 151 S CA 1.623 59.714 58.200 -0.182 0.000 0.972 151 S CB -0.362 62.655 63.200 -0.305 0.000 0.774 151 S HN 0.587 nan 8.310 nan 0.000 0.501 152 Q N 0.365 120.072 119.800 -0.155 0.000 2.369 152 Q HA 0.047 4.388 4.340 0.003 0.000 0.206 152 Q C 1.883 177.908 176.000 0.042 0.000 0.963 152 Q CA 1.386 57.169 55.803 -0.033 0.000 0.894 152 Q CB -0.004 28.724 28.738 -0.017 0.000 0.965 152 Q HN 0.809 nan 8.270 nan 0.000 0.475 153 V N -3.482 116.419 119.914 -0.022 0.000 3.426 153 V HA 0.306 4.428 4.120 0.003 0.000 0.279 153 V C 0.500 176.666 176.094 0.120 0.000 1.544 153 V CA -0.383 61.926 62.300 0.015 0.000 1.017 153 V CB 0.008 31.635 31.823 -0.326 0.000 0.821 153 V HN 0.186 nan 8.190 nan 0.000 0.432 154 I N -2.345 118.282 120.570 0.094 0.000 3.174 154 I HA 0.752 4.924 4.170 0.003 0.000 0.313 154 I C -0.347 175.821 176.117 0.086 0.000 1.155 154 I CA -0.770 60.604 61.300 0.123 0.000 0.977 154 I CB 2.066 40.161 38.000 0.159 0.000 1.248 154 I HN -0.091 nan 8.210 nan 0.000 0.453 155 S N 1.689 117.436 115.700 0.079 0.000 2.400 155 S HA 0.544 5.016 4.470 0.003 0.000 0.295 155 S C -0.376 174.267 174.600 0.072 0.000 1.113 155 S CA 0.117 58.352 58.200 0.058 0.000 1.064 155 S CB -0.458 62.769 63.200 0.045 0.000 0.990 155 S HN 0.882 nan 8.310 nan 0.000 0.502 156 T N 3.395 117.989 114.554 0.066 0.000 2.831 156 T HA 0.250 4.602 4.350 0.003 0.000 0.333 156 T C -0.189 174.543 174.700 0.054 0.000 1.684 156 T CA -0.475 61.681 62.100 0.093 0.000 1.049 156 T CB 1.309 70.273 68.868 0.161 0.000 1.518 156 T HN 0.439 nan 8.240 nan 0.000 0.491 157 Q N 0.891 120.736 119.800 0.076 0.000 2.398 157 Q HA 0.198 4.540 4.340 0.003 0.000 0.204 157 Q C 1.012 176.983 176.000 -0.049 0.000 0.932 157 Q CA 0.277 56.093 55.803 0.021 0.000 0.916 157 Q CB 0.097 28.868 28.738 0.055 0.000 1.024 157 Q HN 0.620 nan 8.270 nan 0.000 0.504 158 S N 2.768 118.505 115.700 0.062 0.000 2.558 158 S HA 0.021 4.493 4.470 0.003 0.000 0.293 158 S C -1.897 172.599 174.600 -0.173 0.000 1.292 158 S CA -0.832 57.366 58.200 -0.002 0.000 1.063 158 S CB 0.638 64.122 63.200 0.474 0.000 0.831 158 S HN 0.056 nan 8.310 nan 0.000 0.499 159 P HA 0.280 nan 4.420 nan 0.000 0.254 159 P C 0.256 177.182 177.300 -0.624 0.000 1.494 159 P CA 0.145 63.033 63.100 -0.354 0.000 0.961 159 P CB -0.624 31.027 31.700 -0.082 0.000 1.493 160 G N 0.654 109.145 108.800 -0.516 0.000 2.788 160 G HA2 -0.187 3.775 3.960 0.003 0.000 0.686 160 G HA3 -0.187 3.775 3.960 0.003 0.000 0.686 160 G C 0.005 174.856 174.900 -0.081 0.000 1.147 160 G CA -0.462 44.475 45.100 -0.273 0.000 0.755 160 G HN 0.178 nan 8.290 nan 0.000 0.634 161 L N 2.007 123.220 121.223 -0.015 0.000 1.997 161 L HA -0.056 4.285 4.340 0.003 0.000 0.216 161 L C 2.950 179.815 176.870 -0.007 0.000 1.074 161 L CA 3.624 58.484 54.840 0.033 0.000 0.763 161 L CB -1.217 40.857 42.059 0.024 0.000 0.890 161 L HN 0.907 nan 8.230 nan 0.000 0.434 162 T N -0.093 114.445 114.554 -0.025 0.000 2.684 162 T HA -0.225 4.127 4.350 0.003 0.000 0.267 162 T C 2.011 176.635 174.700 -0.127 0.000 1.036 162 T CA 1.788 63.851 62.100 -0.062 0.000 1.148 162 T CB -0.397 68.457 68.868 -0.023 0.000 0.863 162 T HN 0.332 nan 8.240 nan 0.000 0.436 163 L N -0.430 120.715 121.223 -0.129 0.000 2.027 163 L HA -0.058 4.283 4.340 0.003 0.000 0.206 163 L C 2.329 179.052 176.870 -0.245 0.000 1.074 163 L CA 1.450 56.138 54.840 -0.253 0.000 0.745 163 L CB -0.380 41.523 42.059 -0.261 0.000 0.898 163 L HN 0.379 nan 8.230 nan 0.000 0.433 164 Y N 0.657 120.783 120.300 -0.290 0.000 2.151 164 Y HA -0.368 4.184 4.550 0.003 0.000 0.284 164 Y C 2.418 178.086 175.900 -0.387 0.000 1.166 164 Y CA 1.747 59.664 58.100 -0.304 0.000 1.163 164 Y CB 0.078 38.416 38.460 -0.204 0.000 0.974 164 Y HN 0.358 nan 8.280 nan 0.000 0.511 165 N N 0.493 118.951 118.700 -0.403 0.000 2.188 165 N HA -0.177 4.565 4.740 0.003 0.000 0.184 165 N C 1.718 176.958 175.510 -0.451 0.000 1.018 165 N CA 1.510 54.269 53.050 -0.484 0.000 0.858 165 N CB -0.429 37.883 38.487 -0.291 0.000 0.989 165 N HN 0.492 nan 8.380 nan 0.000 0.426 166 E N 1.738 121.709 120.200 -0.381 0.000 2.051 166 E HA -0.121 4.231 4.350 0.003 0.000 0.192 166 E C 1.977 178.214 176.600 -0.605 0.000 0.991 166 E CA 1.069 57.252 56.400 -0.361 0.000 0.799 166 E CB -0.425 29.093 29.700 -0.304 0.000 0.748 166 E HN 0.560 nan 8.360 nan 0.000 0.449 167 I N -1.418 118.635 120.570 -0.861 0.000 2.676 167 I HA -0.124 4.048 4.170 0.003 0.000 0.259 167 I C 2.102 177.784 176.117 -0.725 0.000 1.194 167 I CA 1.003 61.605 61.300 -1.164 0.000 1.473 167 I CB -0.319 37.141 38.000 -0.899 0.000 1.096 167 I HN 0.061 nan 8.210 nan 0.000 0.443 168 Q N 1.064 120.309 119.800 -0.924 0.000 2.234 168 Q HA -0.146 4.195 4.340 0.003 0.000 0.206 168 Q C 1.440 177.163 176.000 -0.461 0.000 0.980 168 Q CA 1.306 56.364 55.803 -1.242 0.000 0.869 168 Q CB 0.051 27.943 28.738 -1.411 0.000 0.912 168 Q HN 0.593 nan 8.270 nan 0.000 0.436 169 E N -0.954 119.112 120.200 -0.223 0.000 2.502 169 E HA -0.060 4.291 4.350 0.003 0.000 0.194 169 E C -0.503 176.282 176.600 0.310 0.000 1.062 169 E CA 0.219 56.649 56.400 0.051 0.000 0.867 169 E CB 0.055 29.803 29.700 0.080 0.000 0.888 169 E HN 0.241 nan 8.360 nan 0.000 0.510 170 W N 1.293 122.596 121.300 0.004 0.000 2.313 170 W HA 0.244 4.906 4.660 0.003 0.000 0.328 170 W C -1.234 175.368 176.519 0.139 0.000 1.197 170 W CA -2.663 54.733 57.345 0.085 0.000 1.235 170 W CB -0.287 29.247 29.460 0.124 0.000 1.158 170 W HN -0.096 nan 8.180 nan 0.000 0.578 171 P HA -0.251 nan 4.420 nan 0.000 0.219 171 P C 0.965 178.324 177.300 0.099 0.000 1.158 171 P CA 2.144 65.342 63.100 0.162 0.000 0.895 171 P CB 0.120 31.929 31.700 0.180 0.000 0.792 172 H N -4.614 114.520 119.070 0.107 0.000 2.517 172 H HA 0.048 4.606 4.556 0.003 0.000 0.282 172 H C 0.199 175.590 175.328 0.105 0.000 1.023 172 H CA -0.686 55.334 56.048 -0.048 0.000 1.169 172 H CB -0.231 29.248 29.762 -0.473 0.000 1.454 172 H HN 0.196 nan 8.280 nan 0.000 0.556 173 W N 2.316 123.706 121.300 0.149 0.000 2.295 173 W HA 0.069 4.732 4.660 0.004 0.000 0.335 173 W C -0.542 176.021 176.519 0.074 0.000 1.351 173 W CA -0.188 57.229 57.345 0.120 0.000 1.273 173 W CB 0.162 29.674 29.460 0.087 0.000 1.214 173 W HN 0.007 nan 8.180 nan 0.000 0.563 174 L N 7.360 128.194 121.223 -0.648 0.000 2.276 174 L HA 0.237 4.578 4.340 0.003 0.000 0.286 174 L C 1.436 177.593 176.870 -1.189 0.000 1.024 174 L CA 0.191 54.639 54.840 -0.653 0.000 0.826 174 L CB 1.237 43.136 42.059 -0.267 0.000 1.211 174 L HN 0.618 nan 8.230 nan 0.000 0.422 175 S N 2.790 117.798 115.700 -1.153 0.000 2.383 175 S HA 0.013 4.485 4.470 0.003 0.000 0.227 175 S C 0.706 175.064 174.600 -0.403 0.000 1.026 175 S CA 0.626 58.156 58.200 -1.117 0.000 0.981 175 S CB -0.351 62.523 63.200 -0.544 0.000 0.818 175 S HN 0.739 nan 8.310 nan 0.000 0.472 176 N N 1.941 120.493 118.700 -0.247 0.000 2.664 176 N HA 0.289 5.031 4.740 0.003 0.000 0.257 176 N C -2.447 173.020 175.510 -0.071 0.000 1.108 176 N CA -1.322 51.687 53.050 -0.069 0.000 0.822 176 N CB 1.891 40.387 38.487 0.015 0.000 1.199 176 N HN 0.205 nan 8.380 nan 0.000 0.529 177 P HA -0.132 nan 4.420 nan 0.000 0.223 177 P C 0.006 177.201 177.300 -0.175 0.000 1.144 177 P CA 1.194 64.207 63.100 -0.146 0.000 0.783 177 P CB 0.243 31.774 31.700 -0.282 0.000 0.771 178 H N 0.000 119.099 119.070 0.048 0.000 2.539 178 H HA 0.000 4.558 4.556 0.004 0.000 0.296 178 H CA 0.000 56.079 56.048 0.052 0.000 1.023 178 H CB 0.000 29.787 29.762 0.041 0.000 1.292 178 H HN 0.000 nan 8.280 nan 0.000 0.496