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 3h4e_1_E DATA FIRST_RESID 1 DATA SEQUENCE PIVQNLQGQM VHQCISPRTL NAWVKVVEEK AFSPEVIPMF SALSCGATPQ DATA SEQUENCE DLNTMLNTVG GHQAAMQMLK ETINEEAAEW DRLHXXXXXX XXXXXXREPR DATA SEQUENCE GSDIAGTTST LQEQIGWMTH NPPIPVGEIY KRWIILGLNK IVRMYSPTSI DATA SEQUENCE LDIRQGPKEP FRDYVDRFYK TLRAEQASQE VKNAATETLL VQNANPDCKT DATA SEQUENCE ILKALGPGAT LEEMMTACQ 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 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.189 177.300 -0.185 0.000 1.155 1 P CA 0.000 63.002 63.100 -0.164 0.000 0.800 1 P CB 0.000 31.614 31.700 -0.143 0.000 0.726 2 I N 1.065 121.588 120.570 -0.078 0.000 2.362 2 I HA 0.560 4.730 4.170 -0.001 0.000 0.289 2 I C 0.194 176.281 176.117 -0.049 0.000 0.994 2 I CA -0.844 60.432 61.300 -0.040 0.000 1.158 2 I CB 1.540 39.552 38.000 0.019 0.000 1.315 2 I HN 0.310 nan 8.210 nan 0.000 0.451 3 V N 2.983 122.866 119.914 -0.052 0.000 3.158 3 V HA 0.556 4.676 4.120 -0.001 0.000 0.311 3 V C -0.645 175.432 176.094 -0.029 0.000 1.181 3 V CA -0.924 61.348 62.300 -0.046 0.000 1.054 3 V CB 1.771 33.559 31.823 -0.060 0.000 1.085 3 V HN 0.807 nan 8.190 nan 0.000 0.446 4 Q N 2.208 121.992 119.800 -0.026 0.000 2.274 4 Q HA 0.401 4.740 4.340 -0.001 0.000 0.256 4 Q C -0.058 175.931 176.000 -0.018 0.000 0.927 4 Q CA -0.554 55.237 55.803 -0.019 0.000 0.939 4 Q CB 1.233 29.961 28.738 -0.017 0.000 1.201 4 Q HN 0.997 nan 8.270 nan 0.000 0.426 5 N N 3.660 122.351 118.700 -0.014 0.000 2.381 5 N HA 0.055 4.794 4.740 -0.001 0.000 0.289 5 N C 0.477 175.980 175.510 -0.011 0.000 1.288 5 N CA -0.192 52.850 53.050 -0.012 0.000 0.960 5 N CB 0.108 38.589 38.487 -0.009 0.000 1.116 5 N HN 0.736 nan 8.380 nan 0.000 0.557 6 L N -1.773 119.445 121.223 -0.010 0.000 2.209 6 L HA -0.011 4.329 4.340 -0.001 0.000 0.207 6 L C 2.640 179.505 176.870 -0.008 0.000 1.094 6 L CA 1.284 56.119 54.840 -0.009 0.000 0.790 6 L CB -0.948 41.106 42.059 -0.008 0.000 0.932 6 L HN 0.767 nan 8.230 nan 0.000 0.447 7 Q N 0.259 120.054 119.800 -0.007 0.000 2.482 7 Q HA 0.187 4.526 4.340 -0.001 0.000 0.209 7 Q C 1.632 177.627 176.000 -0.008 0.000 0.961 7 Q CA 0.862 56.661 55.803 -0.007 0.000 0.945 7 Q CB -0.612 28.122 28.738 -0.006 0.000 1.012 7 Q HN 0.626 nan 8.270 nan 0.000 0.515 8 G N -3.293 105.502 108.800 -0.008 0.000 2.159 8 G HA2 0.030 3.989 3.960 -0.001 0.000 0.256 8 G HA3 0.030 3.989 3.960 -0.001 0.000 0.256 8 G C 0.471 175.365 174.900 -0.009 0.000 0.977 8 G CA 1.051 46.145 45.100 -0.009 0.000 0.652 8 G HN 1.641 nan 8.290 nan 0.000 0.531 9 Q N 0.730 120.525 119.800 -0.008 0.000 2.260 9 Q HA 0.824 5.163 4.340 -0.001 0.000 0.242 9 Q C 0.481 176.479 176.000 -0.004 0.000 0.932 9 Q CA -0.362 55.438 55.803 -0.006 0.000 0.891 9 Q CB 0.497 29.232 28.738 -0.005 0.000 1.222 9 Q HN 0.436 nan 8.270 nan 0.000 0.453 10 M N 2.822 122.422 119.600 -0.000 0.000 2.105 10 M HA 0.458 4.937 4.480 -0.001 0.000 0.350 10 M C -0.202 176.106 176.300 0.013 0.000 1.308 10 M CA -0.740 54.562 55.300 0.004 0.000 1.108 10 M CB -0.107 32.498 32.600 0.009 0.000 1.622 10 M HN 0.773 nan 8.290 nan 0.000 0.468 11 V N 0.834 120.755 119.914 0.012 0.000 3.001 11 V HA 0.563 4.682 4.120 -0.001 0.000 0.314 11 V C -0.257 175.863 176.094 0.045 0.000 1.099 11 V CA -0.944 61.375 62.300 0.031 0.000 0.989 11 V CB 2.183 34.018 31.823 0.019 0.000 1.040 11 V HN 0.852 nan 8.190 nan 0.000 0.434 12 H N 2.731 121.792 119.070 -0.014 0.000 2.652 12 H HA 0.484 5.039 4.556 -0.001 0.000 0.349 12 H C -0.733 174.586 175.328 -0.015 0.000 1.099 12 H CA 0.260 56.299 56.048 -0.015 0.000 1.417 12 H CB 1.514 31.267 29.762 -0.015 0.000 1.457 12 H HN 0.947 nan 8.280 nan 0.000 0.568 13 Q N 4.327 123.752 119.800 -0.626 0.000 2.345 13 Q HA 0.296 4.636 4.340 -0.001 0.000 0.275 13 Q C -1.217 174.492 176.000 -0.486 0.000 1.063 13 Q CA -0.809 54.774 55.803 -0.366 0.000 0.819 13 Q CB 1.730 30.351 28.738 -0.196 0.000 1.356 13 Q HN 0.669 nan 8.270 nan 0.000 0.418 14 C N 3.471 122.656 119.300 -0.193 0.000 2.642 14 C HA 0.186 4.645 4.460 -0.001 0.000 0.420 14 C C 1.078 176.011 174.990 -0.096 0.000 1.349 14 C CA -0.321 58.646 59.018 -0.085 0.000 1.821 14 C CB -0.904 26.838 27.740 0.003 0.000 2.637 14 C HN 0.833 nan 8.230 nan 0.000 0.605 15 I N 4.137 124.669 120.570 -0.064 0.000 2.775 15 I HA 0.060 4.230 4.170 -0.001 0.000 0.290 15 I C 0.875 176.977 176.117 -0.025 0.000 1.203 15 I CA 0.548 61.819 61.300 -0.049 0.000 1.433 15 I CB 0.667 38.653 38.000 -0.024 0.000 1.354 15 I HN 0.888 nan 8.210 nan 0.000 0.579 16 S N 7.155 122.838 115.700 -0.027 0.000 2.586 16 S HA 0.410 4.880 4.470 -0.001 0.000 0.274 16 S C -1.730 172.873 174.600 0.005 0.000 1.281 16 S CA -1.138 57.054 58.200 -0.013 0.000 1.035 16 S CB 1.441 64.629 63.200 -0.019 0.000 0.962 16 S HN 0.502 nan 8.310 nan 0.000 0.512 17 P HA -0.140 nan 4.420 nan 0.000 0.216 17 P C 1.516 178.830 177.300 0.023 0.000 1.154 17 P CA 1.329 64.440 63.100 0.019 0.000 0.865 17 P CB 0.041 31.749 31.700 0.014 0.000 0.789 18 R N -1.197 119.312 120.500 0.015 0.000 2.083 18 R HA -0.103 4.237 4.340 -0.001 0.000 0.237 18 R C 2.327 178.645 176.300 0.031 0.000 1.137 18 R CA 2.079 58.190 56.100 0.018 0.000 0.951 18 R CB -1.147 29.158 30.300 0.008 0.000 0.851 18 R HN 0.187 nan 8.270 nan 0.000 0.434 19 T N 1.253 115.821 114.554 0.023 0.000 2.708 19 T HA -0.082 4.267 4.350 -0.001 0.000 0.266 19 T C 1.819 176.571 174.700 0.085 0.000 1.037 19 T CA 1.062 63.181 62.100 0.031 0.000 1.146 19 T CB -0.142 68.719 68.868 -0.012 0.000 0.865 19 T HN 0.107 nan 8.240 nan 0.000 0.435 20 L N 1.103 122.373 121.223 0.078 0.000 1.990 20 L HA -0.195 4.144 4.340 -0.001 0.000 0.213 20 L C 2.569 179.521 176.870 0.137 0.000 1.072 20 L CA 1.626 56.539 54.840 0.121 0.000 0.755 20 L CB -0.570 41.538 42.059 0.083 0.000 0.889 20 L HN 0.285 nan 8.230 nan 0.000 0.432 21 N N -0.315 118.436 118.700 0.085 0.000 2.142 21 N HA -0.146 4.594 4.740 -0.001 0.000 0.186 21 N C 1.771 177.319 175.510 0.063 0.000 1.023 21 N CA 1.302 54.387 53.050 0.059 0.000 0.852 21 N CB -0.050 38.457 38.487 0.034 0.000 0.998 21 N HN 0.298 nan 8.380 nan 0.000 0.424 22 A N 0.561 123.433 122.820 0.087 0.000 1.883 22 A HA -0.199 4.120 4.320 -0.001 0.000 0.217 22 A C 2.161 179.831 177.584 0.144 0.000 1.186 22 A CA 1.476 53.569 52.037 0.093 0.000 0.624 22 A CB -1.506 17.552 19.000 0.096 0.000 0.822 22 A HN 0.725 nan 8.150 nan 0.000 0.444 23 W N 0.601 121.904 121.300 0.004 0.000 2.354 23 W HA -0.182 4.478 4.660 -0.000 0.000 0.315 23 W C 1.824 178.351 176.519 0.014 0.000 1.206 23 W CA 2.003 59.361 57.345 0.023 0.000 1.290 23 W CB -0.293 29.196 29.460 0.049 0.000 1.152 23 W HN 0.192 nan 8.180 nan 0.000 0.489 24 V N 1.953 121.777 119.914 -0.150 0.000 2.332 24 V HA -0.334 3.785 4.120 -0.001 0.000 0.248 24 V C 2.572 178.512 176.094 -0.257 0.000 1.055 24 V CA 2.084 64.225 62.300 -0.265 0.000 1.038 24 V CB -0.797 30.987 31.823 -0.064 0.000 0.651 24 V HN 0.062 nan 8.190 nan 0.000 0.450 25 K N -0.402 119.908 120.400 -0.150 0.000 2.057 25 K HA -0.039 4.281 4.320 -0.001 0.000 0.206 25 K C 2.122 178.617 176.600 -0.176 0.000 1.050 25 K CA 0.938 57.150 56.287 -0.125 0.000 0.935 25 K CB -0.864 31.600 32.500 -0.060 0.000 0.715 25 K HN 0.377 nan 8.250 nan 0.000 0.439 26 V N 1.247 121.036 119.914 -0.207 0.000 2.332 26 V HA -0.221 3.899 4.120 -0.001 0.000 0.248 26 V C 2.448 178.318 176.094 -0.373 0.000 1.055 26 V CA 1.491 63.655 62.300 -0.226 0.000 1.038 26 V CB -0.282 31.455 31.823 -0.143 0.000 0.651 26 V HN -0.021 nan 8.190 nan 0.000 0.450 27 V N -0.568 118.983 119.914 -0.606 0.000 2.358 27 V HA -0.236 3.883 4.120 -0.001 0.000 0.246 27 V C 2.336 178.207 176.094 -0.371 0.000 1.047 27 V CA 1.978 63.876 62.300 -0.670 0.000 1.035 27 V CB -0.624 30.692 31.823 -0.845 0.000 0.658 27 V HN 0.609 nan 8.190 nan 0.000 0.452 28 E N -0.007 120.047 120.200 -0.244 0.000 2.085 28 E HA -0.270 4.080 4.350 -0.001 0.000 0.194 28 E C 2.234 178.779 176.600 -0.092 0.000 0.994 28 E CA 1.772 58.106 56.400 -0.110 0.000 0.801 28 E CB -0.091 29.552 29.700 -0.095 0.000 0.743 28 E HN 0.687 nan 8.360 nan 0.000 0.453 29 E N -0.215 119.912 120.200 -0.122 0.000 2.122 29 E HA -0.037 4.313 4.350 -0.001 0.000 0.190 29 E C 1.466 178.013 176.600 -0.087 0.000 0.977 29 E CA 0.615 56.964 56.400 -0.085 0.000 0.820 29 E CB 0.356 30.012 29.700 -0.073 0.000 0.770 29 E HN -0.052 nan 8.360 nan 0.000 0.462 30 K N -0.487 119.828 120.400 -0.142 0.000 2.402 30 K HA 0.324 4.643 4.320 -0.001 0.000 0.204 30 K C 0.775 177.265 176.600 -0.184 0.000 1.056 30 K CA 0.516 56.727 56.287 -0.127 0.000 1.069 30 K CB 1.207 33.638 32.500 -0.116 0.000 0.888 30 K HN 0.090 nan 8.250 nan 0.000 0.546 31 A N 1.676 124.318 122.820 -0.297 0.000 5.318 31 A HA -0.300 4.019 4.320 -0.001 0.000 0.329 31 A C 0.409 177.521 177.584 -0.786 0.000 1.789 31 A CA 1.884 53.611 52.037 -0.517 0.000 0.711 31 A CB -1.625 17.326 19.000 -0.083 0.000 1.398 31 A HN 0.260 nan 8.150 nan 0.000 0.392 32 F N 0.914 120.798 119.950 -0.110 0.000 2.855 32 F HA 0.490 5.017 4.527 -0.001 0.000 0.317 32 F C 1.198 176.976 175.800 -0.037 0.000 1.169 32 F CA 0.423 58.353 58.000 -0.117 0.000 1.299 32 F CB 0.615 39.478 39.000 -0.228 0.000 0.962 32 F HN 0.446 nan 8.300 nan 0.000 0.506 33 S N 1.785 117.522 115.700 0.063 0.000 2.558 33 S HA 0.023 4.492 4.470 -0.001 0.000 0.288 33 S C -1.166 173.469 174.600 0.058 0.000 1.318 33 S CA -0.858 57.375 58.200 0.055 0.000 1.056 33 S CB 0.895 64.105 63.200 0.017 0.000 0.853 33 S HN 0.042 nan 8.310 nan 0.000 0.505 34 P HA -0.149 nan 4.420 nan 0.000 0.216 34 P C 1.319 178.653 177.300 0.056 0.000 1.150 34 P CA 0.996 64.129 63.100 0.055 0.000 0.843 34 P CB -0.039 31.686 31.700 0.042 0.000 0.787 35 E N -0.078 120.149 120.200 0.046 0.000 2.472 35 E HA -0.072 4.277 4.350 -0.001 0.000 0.200 35 E C 1.564 178.206 176.600 0.071 0.000 1.046 35 E CA 0.752 57.181 56.400 0.049 0.000 0.871 35 E CB -1.087 28.633 29.700 0.033 0.000 0.806 35 E HN 0.097 nan 8.360 nan 0.000 0.533 36 V N 1.467 121.425 119.914 0.073 0.000 2.626 36 V HA -0.206 3.914 4.120 -0.001 0.000 0.252 36 V C 2.389 178.618 176.094 0.225 0.000 1.067 36 V CA 1.273 63.644 62.300 0.117 0.000 1.081 36 V CB -0.445 31.390 31.823 0.021 0.000 0.686 36 V HN 0.255 nan 8.190 nan 0.000 0.468 37 I N 0.105 120.775 120.570 0.166 0.000 2.233 37 I HA -0.104 4.065 4.170 -0.001 0.000 0.243 37 I C -0.163 176.058 176.117 0.172 0.000 1.093 37 I CA 1.369 62.775 61.300 0.175 0.000 1.380 37 I CB -1.397 36.667 38.000 0.107 0.000 1.067 37 I HN 0.357 nan 8.210 nan 0.000 0.413 38 P HA -0.176 nan 4.420 nan 0.000 0.219 38 P C 1.654 179.003 177.300 0.082 0.000 1.146 38 P CA 1.334 64.481 63.100 0.078 0.000 0.808 38 P CB 0.002 31.734 31.700 0.054 0.000 0.779 39 M N -1.702 117.978 119.600 0.132 0.000 2.200 39 M HA -0.024 4.455 4.480 -0.001 0.000 0.265 39 M C 1.828 178.224 176.300 0.159 0.000 1.066 39 M CA 1.544 56.932 55.300 0.146 0.000 1.127 39 M CB -1.187 31.526 32.600 0.188 0.000 1.379 39 M HN -0.178 nan 8.290 nan 0.000 0.420 40 F N -0.357 119.626 119.950 0.054 0.000 2.102 40 F HA -0.136 4.391 4.527 -0.001 0.000 0.298 40 F C 2.515 178.173 175.800 -0.237 0.000 1.105 40 F CA 1.928 59.785 58.000 -0.239 0.000 1.239 40 F CB -1.010 37.794 39.000 -0.327 0.000 0.991 40 F HN 0.256 nan 8.300 nan 0.000 0.474 41 S N 0.062 115.701 115.700 -0.100 0.000 2.370 41 S HA -0.226 4.244 4.470 -0.001 0.000 0.226 41 S C 2.262 176.708 174.600 -0.257 0.000 1.033 41 S CA 1.459 59.539 58.200 -0.200 0.000 1.011 41 S CB -0.862 62.322 63.200 -0.027 0.000 0.852 41 S HN 0.556 nan 8.310 nan 0.000 0.457 42 A N 1.058 123.781 122.820 -0.161 0.000 1.897 42 A HA 0.178 4.497 4.320 -0.001 0.000 0.215 42 A C 2.136 179.611 177.584 -0.182 0.000 1.181 42 A CA 1.092 53.049 52.037 -0.134 0.000 0.620 42 A CB -0.679 18.284 19.000 -0.062 0.000 0.821 42 A HN 0.566 nan 8.150 nan 0.000 0.443 43 L N 0.627 121.718 121.223 -0.219 0.000 2.362 43 L HA -0.085 4.254 4.340 -0.001 0.000 0.219 43 L C 1.886 178.547 176.870 -0.347 0.000 1.134 43 L CA 1.255 55.962 54.840 -0.222 0.000 0.807 43 L CB -0.190 41.779 42.059 -0.151 0.000 0.927 43 L HN 0.561 nan 8.230 nan 0.000 0.447 44 S N -2.235 113.159 115.700 -0.510 0.000 2.601 44 S HA 0.051 4.521 4.470 -0.001 0.000 0.244 44 S C 0.471 174.866 174.600 -0.342 0.000 1.001 44 S CA -0.791 57.093 58.200 -0.527 0.000 0.984 44 S CB -0.626 62.030 63.200 -0.907 0.000 0.842 44 S HN 0.328 nan 8.310 nan 0.000 0.474 45 C N 2.450 121.599 119.300 -0.251 0.000 2.590 45 C HA 0.498 4.957 4.460 -0.001 0.000 0.411 45 C C 1.952 176.855 174.990 -0.145 0.000 1.420 45 C CA 1.308 60.222 59.018 -0.173 0.000 1.643 45 C CB -1.518 26.144 27.740 -0.130 0.000 2.528 45 C HN 1.420 nan 8.230 nan 0.000 0.606 46 G N 4.399 113.127 108.800 -0.121 0.000 2.155 46 G HA2 0.008 3.967 3.960 -0.001 0.000 0.257 46 G HA3 0.008 3.967 3.960 -0.001 0.000 0.257 46 G C 0.294 175.137 174.900 -0.094 0.000 0.983 46 G CA 0.379 45.423 45.100 -0.094 0.000 0.676 46 G HN 1.943 nan 8.290 nan 0.000 0.528 47 A N 0.535 123.280 122.820 -0.125 0.000 2.440 47 A HA 0.676 4.995 4.320 -0.001 0.000 0.251 47 A C 1.078 178.633 177.584 -0.048 0.000 1.089 47 A CA 1.053 53.025 52.037 -0.109 0.000 0.779 47 A CB 0.213 19.105 19.000 -0.179 0.000 1.022 47 A HN 1.770 nan 8.150 nan 0.000 0.492 48 T N 0.681 115.238 114.554 0.005 0.000 2.882 48 T HA 0.395 4.745 4.350 -0.001 0.000 0.287 48 T C -1.928 172.812 174.700 0.067 0.000 1.014 48 T CA -1.381 60.749 62.100 0.050 0.000 1.049 48 T CB 0.748 69.677 68.868 0.101 0.000 1.001 48 T HN 0.320 nan 8.240 nan 0.000 0.525 49 P HA -0.169 nan 4.420 nan 0.000 0.216 49 P C 1.764 179.170 177.300 0.177 0.000 1.150 49 P CA 1.159 64.381 63.100 0.204 0.000 0.843 49 P CB 0.025 31.747 31.700 0.037 0.000 0.787 50 Q N -0.157 119.705 119.800 0.103 0.000 2.030 50 Q HA -0.232 4.108 4.340 -0.001 0.000 0.204 50 Q C 1.582 177.635 176.000 0.089 0.000 0.986 50 Q CA 1.967 57.824 55.803 0.090 0.000 0.843 50 Q CB -0.526 28.253 28.738 0.068 0.000 0.904 50 Q HN 0.174 nan 8.270 nan 0.000 0.420 51 D N 0.450 120.891 120.400 0.070 0.000 2.123 51 D HA -0.174 4.466 4.640 -0.001 0.000 0.196 51 D C 2.078 178.378 176.300 -0.001 0.000 0.992 51 D CA 1.083 55.098 54.000 0.026 0.000 0.833 51 D CB -0.284 40.507 40.800 -0.015 0.000 0.954 51 D HN 0.325 nan 8.370 nan 0.000 0.455 52 L N 0.856 122.080 121.223 0.002 0.000 2.012 52 L HA -0.178 4.161 4.340 -0.001 0.000 0.210 52 L C 2.123 179.022 176.870 0.049 0.000 1.073 52 L CA 0.946 55.767 54.840 -0.033 0.000 0.748 52 L CB -0.470 41.516 42.059 -0.122 0.000 0.891 52 L HN -0.009 nan 8.230 nan 0.000 0.431 53 N N -0.671 118.112 118.700 0.139 0.000 2.223 53 N HA -0.142 4.597 4.740 -0.001 0.000 0.185 53 N C 1.837 177.419 175.510 0.120 0.000 1.016 53 N CA 1.689 54.833 53.050 0.156 0.000 0.863 53 N CB -0.444 38.149 38.487 0.176 0.000 0.983 53 N HN 0.294 nan 8.380 nan 0.000 0.429 54 T N 1.621 116.233 114.554 0.097 0.000 2.708 54 T HA -0.036 4.313 4.350 -0.001 0.000 0.266 54 T C 2.089 176.866 174.700 0.128 0.000 1.037 54 T CA 1.048 63.206 62.100 0.096 0.000 1.146 54 T CB -0.093 68.819 68.868 0.074 0.000 0.865 54 T HN 0.209 nan 8.240 nan 0.000 0.435 55 M N 0.403 120.062 119.600 0.100 0.000 2.117 55 M HA -0.010 4.470 4.480 -0.001 0.000 0.262 55 M C 2.206 178.720 176.300 0.357 0.000 1.065 55 M CA 1.515 56.902 55.300 0.145 0.000 1.114 55 M CB -0.549 31.938 32.600 -0.189 0.000 1.361 55 M HN 0.192 nan 8.290 nan 0.000 0.408 56 L N -0.056 121.314 121.223 0.246 0.000 2.027 56 L HA -0.197 4.143 4.340 -0.001 0.000 0.206 56 L C 1.970 178.980 176.870 0.233 0.000 1.074 56 L CA 0.990 55.989 54.840 0.265 0.000 0.745 56 L CB -0.896 41.249 42.059 0.143 0.000 0.898 56 L HN 0.350 nan 8.230 nan 0.000 0.433 57 N N -0.391 118.416 118.700 0.178 0.000 2.459 57 N HA -0.108 4.632 4.740 -0.001 0.000 0.181 57 N C 1.754 177.346 175.510 0.137 0.000 1.046 57 N CA 1.564 54.699 53.050 0.141 0.000 0.904 57 N CB -0.388 38.167 38.487 0.114 0.000 0.964 57 N HN 0.442 nan 8.380 nan 0.000 0.444 58 T N -2.397 112.259 114.554 0.170 0.000 3.085 58 T HA 0.101 4.450 4.350 -0.001 0.000 0.263 58 T C 0.888 175.657 174.700 0.114 0.000 1.127 58 T CA -0.083 62.102 62.100 0.141 0.000 1.103 58 T CB -0.249 68.718 68.868 0.166 0.000 0.921 58 T HN -0.206 nan 8.240 nan 0.000 0.510 59 V N 2.162 122.158 119.914 0.136 0.000 2.521 59 V HA 0.459 4.578 4.120 -0.001 0.000 0.286 59 V C 1.703 177.844 176.094 0.079 0.000 1.034 59 V CA 0.299 62.647 62.300 0.080 0.000 1.045 59 V CB 0.817 32.708 31.823 0.114 0.000 0.974 59 V HN 0.539 nan 8.190 nan 0.000 0.480 60 G N 3.581 112.410 108.800 0.048 0.000 2.490 60 G HA2 0.267 4.227 3.960 -0.001 0.000 0.211 60 G HA3 0.267 4.227 3.960 -0.001 0.000 0.211 60 G C 0.777 175.694 174.900 0.029 0.000 1.159 60 G CA 0.621 45.742 45.100 0.035 0.000 0.819 60 G HN 0.874 nan 8.290 nan 0.000 0.539 61 G N -1.657 107.151 108.800 0.014 0.000 2.574 61 G HA2 0.397 4.356 3.960 -0.001 0.000 0.248 61 G HA3 0.397 4.356 3.960 -0.001 0.000 0.248 61 G C 0.241 175.176 174.900 0.058 0.000 1.422 61 G CA -0.131 44.929 45.100 -0.066 0.000 1.051 61 G HN 0.407 nan 8.290 nan 0.000 0.560 62 H N -0.866 118.274 119.070 0.117 0.000 2.741 62 H HA -0.124 4.432 4.556 -0.000 0.000 0.305 62 H C 1.583 177.007 175.328 0.159 0.000 1.169 62 H CA 0.917 57.090 56.048 0.208 0.000 1.144 62 H CB -0.899 29.073 29.762 0.350 0.000 1.397 62 H HN 0.400 nan 8.280 nan 0.000 0.409 63 Q N -0.237 119.660 119.800 0.161 0.000 2.291 63 Q HA 0.045 4.385 4.340 -0.001 0.000 0.205 63 Q C 2.449 178.513 176.000 0.107 0.000 0.970 63 Q CA 1.172 57.047 55.803 0.120 0.000 0.876 63 Q CB -0.040 28.742 28.738 0.074 0.000 0.935 63 Q HN 0.692 nan 8.270 nan 0.000 0.455 64 A N 1.020 123.916 122.820 0.126 0.000 1.858 64 A HA -0.088 4.231 4.320 -0.001 0.000 0.216 64 A C 2.336 179.969 177.584 0.082 0.000 1.190 64 A CA 1.906 54.008 52.037 0.109 0.000 0.617 64 A CB -0.772 18.310 19.000 0.138 0.000 0.827 64 A HN 0.358 nan 8.150 nan 0.000 0.443 65 A N -0.786 122.090 122.820 0.093 0.000 1.865 65 A HA -0.182 4.138 4.320 -0.001 0.000 0.217 65 A C 2.163 179.698 177.584 -0.081 0.000 1.191 65 A CA 2.261 54.213 52.037 -0.141 0.000 0.623 65 A CB -0.564 18.167 19.000 -0.448 0.000 0.826 65 A HN 0.417 nan 8.150 nan 0.000 0.444 66 M N -1.030 118.597 119.600 0.045 0.000 2.144 66 M HA -0.185 4.294 4.480 -0.001 0.000 0.260 66 M C 2.190 178.511 176.300 0.034 0.000 1.067 66 M CA 1.948 57.284 55.300 0.060 0.000 1.095 66 M CB -1.352 31.316 32.600 0.113 0.000 1.365 66 M HN 0.579 nan 8.290 nan 0.000 0.406 67 Q N -0.030 119.790 119.800 0.034 0.000 2.079 67 Q HA 0.008 4.347 4.340 -0.001 0.000 0.200 67 Q C 2.040 178.043 176.000 0.005 0.000 0.974 67 Q CA 1.541 57.360 55.803 0.026 0.000 0.840 67 Q CB -0.199 28.558 28.738 0.032 0.000 0.898 67 Q HN 0.491 nan 8.270 nan 0.000 0.430 68 M N -0.778 118.812 119.600 -0.017 0.000 2.117 68 M HA -0.174 4.305 4.480 -0.001 0.000 0.262 68 M C 1.840 178.113 176.300 -0.045 0.000 1.065 68 M CA 1.095 56.372 55.300 -0.038 0.000 1.114 68 M CB -0.301 32.255 32.600 -0.073 0.000 1.361 68 M HN 0.306 nan 8.290 nan 0.000 0.408 69 L N 0.651 121.840 121.223 -0.057 0.000 2.042 69 L HA -0.211 4.129 4.340 -0.001 0.000 0.210 69 L C 2.301 179.176 176.870 0.009 0.000 1.076 69 L CA 1.925 56.739 54.840 -0.044 0.000 0.749 69 L CB -0.665 41.362 42.059 -0.054 0.000 0.893 69 L HN 0.193 nan 8.230 nan 0.000 0.432 70 K N -0.559 119.857 120.400 0.026 0.000 2.057 70 K HA -0.216 4.103 4.320 -0.001 0.000 0.207 70 K C 1.954 178.574 176.600 0.033 0.000 1.049 70 K CA 1.834 58.151 56.287 0.050 0.000 0.931 70 K CB -0.102 32.428 32.500 0.050 0.000 0.714 70 K HN 0.481 nan 8.250 nan 0.000 0.440 71 E N -0.396 119.810 120.200 0.010 0.000 2.058 71 E HA -0.169 4.180 4.350 -0.001 0.000 0.194 71 E C 1.958 178.548 176.600 -0.018 0.000 0.997 71 E CA 1.918 58.315 56.400 -0.005 0.000 0.801 71 E CB -0.128 29.566 29.700 -0.011 0.000 0.746 71 E HN 0.345 nan 8.360 nan 0.000 0.450 72 T N 1.391 115.933 114.554 -0.019 0.000 2.699 72 T HA -0.177 4.173 4.350 -0.001 0.000 0.268 72 T C 1.956 176.639 174.700 -0.029 0.000 1.036 72 T CA 1.092 63.175 62.100 -0.030 0.000 1.147 72 T CB -0.232 68.622 68.868 -0.024 0.000 0.862 72 T HN 0.121 nan 8.240 nan 0.000 0.446 73 I N 1.329 121.923 120.570 0.039 0.000 2.226 73 I HA -0.190 3.979 4.170 -0.001 0.000 0.245 73 I C 2.411 178.513 176.117 -0.024 0.000 1.100 73 I CA 0.929 62.296 61.300 0.112 0.000 1.374 73 I CB -0.362 37.798 38.000 0.266 0.000 1.057 73 I HN 0.169 nan 8.210 nan 0.000 0.413 74 N N 0.926 119.614 118.700 -0.021 0.000 2.069 74 N HA -0.198 4.542 4.740 -0.001 0.000 0.191 74 N C 1.708 177.145 175.510 -0.123 0.000 1.031 74 N CA 1.383 54.399 53.050 -0.057 0.000 0.852 74 N CB -0.386 38.087 38.487 -0.023 0.000 1.018 74 N HN 0.416 nan 8.380 nan 0.000 0.423 75 E N 0.715 120.843 120.200 -0.121 0.000 2.049 75 E HA -0.179 4.171 4.350 -0.001 0.000 0.198 75 E C 1.644 178.093 176.600 -0.252 0.000 1.007 75 E CA 1.021 57.336 56.400 -0.142 0.000 0.809 75 E CB -0.028 29.606 29.700 -0.110 0.000 0.749 75 E HN 0.327 nan 8.360 nan 0.000 0.450 76 E N 0.143 120.091 120.200 -0.419 0.000 2.153 76 E HA -0.156 4.193 4.350 -0.001 0.000 0.194 76 E C 1.943 177.943 176.600 -1.000 0.000 0.988 76 E CA 1.009 56.914 56.400 -0.824 0.000 0.811 76 E CB -0.171 28.704 29.700 -1.375 0.000 0.746 76 E HN 0.279 nan 8.360 nan 0.000 0.466 77 A N 1.232 123.600 122.820 -0.753 0.000 1.929 77 A HA 0.069 4.388 4.320 -0.001 0.000 0.216 77 A C 2.398 179.926 177.584 -0.095 0.000 1.176 77 A CA 1.518 53.303 52.037 -0.420 0.000 0.628 77 A CB -0.391 18.516 19.000 -0.155 0.000 0.816 77 A HN 0.249 nan 8.150 nan 0.000 0.444 78 A N 0.005 122.761 122.820 -0.106 0.000 1.902 78 A HA -0.151 4.168 4.320 -0.001 0.000 0.217 78 A C 1.963 179.541 177.584 -0.011 0.000 1.181 78 A CA 2.136 54.154 52.037 -0.033 0.000 0.623 78 A CB -0.477 18.495 19.000 -0.048 0.000 0.818 78 A HN 0.517 nan 8.150 nan 0.000 0.443 79 E N -0.564 119.601 120.200 -0.058 0.000 2.110 79 E HA -0.204 4.145 4.350 -0.001 0.000 0.193 79 E C 1.807 178.453 176.600 0.077 0.000 0.988 79 E CA 1.432 57.819 56.400 -0.022 0.000 0.804 79 E CB -0.431 29.229 29.700 -0.066 0.000 0.745 79 E HN 0.737 nan 8.360 nan 0.000 0.458 80 W N 1.200 122.460 121.300 -0.067 0.000 2.381 80 W HA -0.148 4.511 4.660 -0.001 0.000 0.301 80 W C 0.903 177.518 176.519 0.161 0.000 1.205 80 W CA 1.726 59.129 57.345 0.096 0.000 1.285 80 W CB -0.295 29.232 29.460 0.111 0.000 1.133 80 W HN 0.081 nan 8.180 nan 0.000 0.521 81 D N 0.101 120.642 120.400 0.236 0.000 2.117 81 D HA -0.201 4.438 4.640 -0.001 0.000 0.197 81 D C 2.220 178.530 176.300 0.018 0.000 0.987 81 D CA 1.510 55.585 54.000 0.124 0.000 0.829 81 D CB -0.479 40.396 40.800 0.124 0.000 0.961 81 D HN 0.201 nan 8.370 nan 0.000 0.460 82 R N 0.386 120.888 120.500 0.003 0.000 2.083 82 R HA -0.072 4.268 4.340 -0.001 0.000 0.237 82 R C 2.055 178.294 176.300 -0.103 0.000 1.137 82 R CA 0.889 56.965 56.100 -0.040 0.000 0.951 82 R CB -0.254 30.025 30.300 -0.035 0.000 0.851 82 R HN 0.196 nan 8.270 nan 0.000 0.434 83 L N -0.123 121.012 121.223 -0.147 0.000 2.610 83 L HA 0.053 4.393 4.340 -0.001 0.000 0.232 83 L C 0.003 176.442 176.870 -0.718 0.000 1.149 83 L CA 0.212 54.836 54.840 -0.360 0.000 0.872 83 L CB -0.246 41.592 42.059 -0.368 0.000 0.992 83 L HN 0.273 nan 8.230 nan 0.000 0.447 98 E N 3.404 123.796 120.200 0.319 0.000 2.214 98 E HA 0.577 4.927 4.350 -0.001 0.000 0.274 98 E C -2.604 174.079 176.600 0.138 0.000 0.977 98 E CA -1.886 54.665 56.400 0.252 0.000 0.827 98 E CB 1.195 30.972 29.700 0.129 0.000 1.130 98 E HN 0.454 nan 8.360 nan 0.000 0.394 99 P HA 0.545 nan 4.420 nan 0.000 0.293 99 P C 0.017 177.298 177.300 -0.031 0.000 1.313 99 P CA -0.352 62.531 63.100 -0.362 0.000 0.787 99 P CB 1.040 32.087 31.700 -1.089 0.000 0.910 100 R N 1.706 122.230 120.500 0.039 0.000 2.747 100 R HA 0.445 4.785 4.340 -0.001 0.000 0.278 100 R C 1.825 178.156 176.300 0.052 0.000 1.153 100 R CA 0.387 56.574 56.100 0.145 0.000 1.206 100 R CB -1.532 28.832 30.300 0.107 0.000 1.161 100 R HN 0.598 nan 8.270 nan 0.000 0.589 101 G N -0.261 108.642 108.800 0.172 0.000 2.421 101 G HA2 -0.266 3.694 3.960 -0.001 0.000 0.216 101 G HA3 -0.266 3.694 3.960 -0.001 0.000 0.216 101 G C 1.825 176.723 174.900 -0.003 0.000 1.171 101 G CA 1.789 46.941 45.100 0.087 0.000 0.775 101 G HN 1.132 nan 8.290 nan 0.000 0.543 102 S N 0.313 116.011 115.700 -0.004 0.000 2.481 102 S HA -0.031 4.438 4.470 -0.001 0.000 0.231 102 S C 1.617 176.165 174.600 -0.087 0.000 0.996 102 S CA 1.379 59.556 58.200 -0.038 0.000 0.942 102 S CB -0.051 63.146 63.200 -0.005 0.000 0.768 102 S HN 0.276 nan 8.310 nan 0.000 0.520 103 D N 1.878 122.219 120.400 -0.098 0.000 2.123 103 D HA 0.121 4.760 4.640 -0.001 0.000 0.200 103 D C 1.812 177.967 176.300 -0.241 0.000 0.976 103 D CA 0.865 54.804 54.000 -0.101 0.000 0.831 103 D CB -0.252 40.505 40.800 -0.072 0.000 0.974 103 D HN 0.444 nan 8.370 nan 0.000 0.469 104 I N 1.064 121.384 120.570 -0.417 0.000 2.394 104 I HA -0.168 4.001 4.170 -0.001 0.000 0.251 104 I C 2.092 177.749 176.117 -0.767 0.000 1.136 104 I CA 0.713 61.643 61.300 -0.617 0.000 1.425 104 I CB -0.019 37.429 38.000 -0.919 0.000 1.079 104 I HN -0.106 nan 8.210 nan 0.000 0.425 105 A N 0.207 122.594 122.820 -0.723 0.000 2.251 105 A HA 0.338 4.658 4.320 -0.001 0.000 0.209 105 A C 1.839 179.055 177.584 -0.613 0.000 1.187 105 A CA 0.646 51.966 52.037 -1.196 0.000 0.823 105 A CB -0.646 18.033 19.000 -0.536 0.000 0.846 105 A HN 0.535 nan 8.150 nan 0.000 0.486 106 G N -1.646 106.955 108.800 -0.331 0.000 2.155 106 G HA2 -0.303 3.656 3.960 -0.001 0.000 0.257 106 G HA3 -0.303 3.656 3.960 -0.001 0.000 0.257 106 G C 0.888 175.758 174.900 -0.050 0.000 0.983 106 G CA 1.065 46.095 45.100 -0.116 0.000 0.676 106 G HN 0.427 nan 8.290 nan 0.000 0.528 107 T N -0.028 114.488 114.554 -0.064 0.000 2.937 107 T HA 0.121 4.471 4.350 -0.001 0.000 0.260 107 T C 2.293 176.992 174.700 -0.001 0.000 1.051 107 T CA 2.342 64.432 62.100 -0.018 0.000 1.141 107 T CB -0.071 68.787 68.868 -0.017 0.000 0.879 107 T HN 1.036 nan 8.240 nan 0.000 0.459 108 T N -0.423 114.130 114.554 -0.001 0.000 3.170 108 T HA 0.359 4.709 4.350 -0.001 0.000 0.288 108 T C 0.402 175.126 174.700 0.040 0.000 0.992 108 T CA -0.450 61.662 62.100 0.019 0.000 0.909 108 T CB 0.095 68.978 68.868 0.024 0.000 1.133 108 T HN 0.271 nan 8.240 nan 0.000 0.530 109 S N 1.210 116.936 115.700 0.043 0.000 2.607 109 S HA 0.757 5.226 4.470 -0.001 0.000 0.303 109 S C 0.000 174.619 174.600 0.031 0.000 1.086 109 S CA -0.533 57.713 58.200 0.077 0.000 0.995 109 S CB 1.691 65.002 63.200 0.185 0.000 1.084 109 S HN 0.497 nan 8.310 nan 0.000 0.507 110 T N -0.379 114.176 114.554 0.001 0.000 2.927 110 T HA 0.463 4.812 4.350 -0.001 0.000 0.281 110 T C 1.042 175.715 174.700 -0.045 0.000 0.998 110 T CA -0.785 61.297 62.100 -0.031 0.000 1.019 110 T CB 0.876 69.710 68.868 -0.057 0.000 1.061 110 T HN 0.565 nan 8.240 nan 0.000 0.518 111 L N 1.636 122.820 121.223 -0.065 0.000 2.042 111 L HA -0.003 4.337 4.340 -0.001 0.000 0.210 111 L C 3.156 179.950 176.870 -0.128 0.000 1.076 111 L CA 2.826 57.607 54.840 -0.099 0.000 0.749 111 L CB -1.688 40.275 42.059 -0.162 0.000 0.893 111 L HN 0.981 nan 8.230 nan 0.000 0.432 112 Q N -0.357 119.361 119.800 -0.137 0.000 2.061 112 Q HA -0.284 4.055 4.340 -0.001 0.000 0.204 112 Q C 2.115 177.988 176.000 -0.211 0.000 0.984 112 Q CA 2.159 57.869 55.803 -0.154 0.000 0.846 112 Q CB -1.126 27.531 28.738 -0.135 0.000 0.902 112 Q HN 0.766 nan 8.270 nan 0.000 0.421 113 E N 0.114 120.162 120.200 -0.253 0.000 2.051 113 E HA -0.222 4.128 4.350 -0.001 0.000 0.192 113 E C 2.408 178.728 176.600 -0.468 0.000 0.991 113 E CA 1.259 57.352 56.400 -0.511 0.000 0.799 113 E CB -0.114 29.296 29.700 -0.484 0.000 0.748 113 E HN 0.774 nan 8.360 nan 0.000 0.449 114 Q N 0.405 120.160 119.800 -0.074 0.000 2.112 114 Q HA -0.193 4.146 4.340 -0.001 0.000 0.206 114 Q C 2.274 178.326 176.000 0.087 0.000 0.987 114 Q CA 1.337 57.235 55.803 0.158 0.000 0.858 114 Q CB -0.198 28.606 28.738 0.111 0.000 0.905 114 Q HN 0.365 nan 8.270 nan 0.000 0.420 115 I N 0.145 120.702 120.570 -0.022 0.000 2.252 115 I HA -0.192 3.977 4.170 -0.001 0.000 0.245 115 I C 2.353 178.458 176.117 -0.021 0.000 1.102 115 I CA 0.978 62.275 61.300 -0.005 0.000 1.385 115 I CB -0.744 37.234 38.000 -0.037 0.000 1.064 115 I HN 0.297 nan 8.210 nan 0.000 0.414 116 G N 0.858 109.574 108.800 -0.140 0.000 2.514 116 G HA2 -0.257 3.703 3.960 -0.001 0.000 0.217 116 G HA3 -0.257 3.703 3.960 -0.001 0.000 0.217 116 G C 1.357 176.237 174.900 -0.033 0.000 1.198 116 G CA 0.565 45.565 45.100 -0.166 0.000 0.780 116 G HN 0.304 nan 8.290 nan 0.000 0.565 117 W N 0.652 121.947 121.300 -0.009 0.000 2.335 117 W HA 0.016 4.675 4.660 -0.001 0.000 0.311 117 W C 2.853 179.388 176.519 0.027 0.000 1.213 117 W CA 1.093 58.428 57.345 -0.017 0.000 1.274 117 W CB -0.841 28.587 29.460 -0.054 0.000 1.148 117 W HN 0.253 nan 8.180 nan 0.000 0.498 118 M N -0.393 119.357 119.600 0.249 0.000 2.319 118 M HA -0.099 4.380 4.480 -0.001 0.000 0.265 118 M C 1.671 178.043 176.300 0.120 0.000 1.068 118 M CA 2.085 57.474 55.300 0.148 0.000 1.118 118 M CB -0.657 32.004 32.600 0.101 0.000 1.395 118 M HN -0.095 nan 8.290 nan 0.000 0.435 119 T N -3.941 110.685 114.554 0.119 0.000 3.092 119 T HA 0.107 4.457 4.350 -0.001 0.000 0.258 119 T C 0.536 175.296 174.700 0.100 0.000 1.031 119 T CA -0.390 61.761 62.100 0.084 0.000 0.925 119 T CB -0.338 68.561 68.868 0.052 0.000 1.036 119 T HN 0.312 nan 8.240 nan 0.000 0.544 120 H N 2.004 121.105 119.070 0.052 0.000 2.822 120 H HA 0.359 4.914 4.556 -0.001 0.000 0.373 120 H C 0.092 175.448 175.328 0.047 0.000 1.223 120 H CA 1.173 57.253 56.048 0.052 0.000 1.436 120 H CB 0.495 30.312 29.762 0.092 0.000 1.439 120 H HN 0.528 nan 8.280 nan 0.000 0.618 121 N N 3.935 122.354 118.700 -0.468 0.000 2.573 121 N HA 0.301 5.041 4.740 -0.001 0.000 0.262 121 N C -2.740 172.662 175.510 -0.181 0.000 1.029 121 N CA -1.311 51.607 53.050 -0.220 0.000 0.882 121 N CB 0.951 39.331 38.487 -0.178 0.000 1.204 121 N HN 0.401 nan 8.380 nan 0.000 0.519 122 P HA 0.519 nan 4.420 nan 0.000 0.276 122 P C -2.823 174.609 177.300 0.219 0.000 1.244 122 P CA -1.521 61.642 63.100 0.105 0.000 0.801 122 P CB 0.602 32.363 31.700 0.103 0.000 1.006 123 P HA 0.239 nan 4.420 nan 0.000 0.275 123 P C -0.493 176.897 177.300 0.150 0.000 1.228 123 P CA 0.123 63.327 63.100 0.173 0.000 0.786 123 P CB 0.440 32.200 31.700 0.100 0.000 0.927 124 I N 3.902 124.565 120.570 0.155 0.000 2.330 124 I HA 0.223 4.393 4.170 -0.001 0.000 0.286 124 I C -2.101 174.017 176.117 0.003 0.000 1.025 124 I CA -2.389 58.942 61.300 0.051 0.000 1.197 124 I CB 1.631 39.611 38.000 -0.034 0.000 1.358 124 I HN 0.087 nan 8.210 nan 0.000 0.467 125 P HA 0.033 nan 4.420 nan 0.000 0.231 125 P C 1.253 178.463 177.300 -0.149 0.000 1.811 125 P CA -0.193 62.875 63.100 -0.053 0.000 1.051 125 P CB 0.085 31.758 31.700 -0.045 0.000 1.951 126 V N 0.244 120.054 119.914 -0.173 0.000 2.594 126 V HA -0.123 3.997 4.120 -0.001 0.000 0.253 126 V C 2.127 178.082 176.094 -0.232 0.000 1.069 126 V CA 2.171 64.288 62.300 -0.305 0.000 1.082 126 V CB -1.866 29.777 31.823 -0.300 0.000 0.680 126 V HN 0.330 nan 8.190 nan 0.000 0.469 127 G N 0.216 108.948 108.800 -0.115 0.000 2.453 127 G HA2 -0.185 3.775 3.960 -0.001 0.000 0.215 127 G HA3 -0.185 3.775 3.960 -0.001 0.000 0.215 127 G C 1.479 176.299 174.900 -0.134 0.000 1.201 127 G CA 0.850 45.901 45.100 -0.082 0.000 0.784 127 G HN 0.516 nan 8.290 nan 0.000 0.545 128 E N 0.461 120.579 120.200 -0.138 0.000 2.153 128 E HA -0.056 4.293 4.350 -0.001 0.000 0.194 128 E C 2.562 179.039 176.600 -0.205 0.000 0.988 128 E CA 0.452 56.767 56.400 -0.142 0.000 0.811 128 E CB -0.167 29.475 29.700 -0.096 0.000 0.746 128 E HN 0.541 nan 8.360 nan 0.000 0.466 129 I N 0.159 120.546 120.570 -0.306 0.000 2.202 129 I HA -0.273 3.896 4.170 -0.001 0.000 0.242 129 I C 2.452 178.077 176.117 -0.819 0.000 1.091 129 I CA 0.931 61.925 61.300 -0.509 0.000 1.368 129 I CB -0.305 37.300 38.000 -0.658 0.000 1.058 129 I HN 0.040 nan 8.210 nan 0.000 0.410 130 Y N 2.099 121.868 120.300 -0.886 0.000 2.181 130 Y HA -0.282 4.268 4.550 -0.001 0.000 0.288 130 Y C 2.523 178.193 175.900 -0.383 0.000 1.146 130 Y CA 1.609 59.228 58.100 -0.801 0.000 1.164 130 Y CB -0.515 37.655 38.460 -0.483 0.000 0.982 130 Y HN 0.069 nan 8.280 nan 0.000 0.515 131 K N 0.350 120.599 120.400 -0.253 0.000 2.103 131 K HA -0.245 4.075 4.320 -0.001 0.000 0.207 131 K C 2.461 179.011 176.600 -0.083 0.000 1.048 131 K CA 1.714 57.895 56.287 -0.178 0.000 0.930 131 K CB -0.268 32.146 32.500 -0.144 0.000 0.716 131 K HN 0.300 nan 8.250 nan 0.000 0.444 132 R N -0.488 119.951 120.500 -0.101 0.000 2.075 132 R HA -0.141 4.198 4.340 -0.001 0.000 0.232 132 R C 1.686 178.094 176.300 0.180 0.000 1.126 132 R CA 1.710 57.824 56.100 0.024 0.000 0.963 132 R CB -0.261 30.059 30.300 0.034 0.000 0.858 132 R HN 0.289 nan 8.270 nan 0.000 0.435 133 W N 0.933 122.247 121.300 0.023 0.000 2.355 133 W HA -0.062 4.598 4.660 -0.001 0.000 0.309 133 W C 2.043 178.547 176.519 -0.025 0.000 1.206 133 W CA 0.326 57.690 57.345 0.031 0.000 1.284 133 W CB -1.021 28.501 29.460 0.104 0.000 1.145 133 W HN 0.105 nan 8.180 nan 0.000 0.502 134 I N 0.098 120.740 120.570 0.121 0.000 2.163 134 I HA -0.336 3.834 4.170 -0.001 0.000 0.243 134 I C 2.295 178.370 176.117 -0.071 0.000 1.085 134 I CA 1.510 62.773 61.300 -0.061 0.000 1.347 134 I CB -0.669 37.187 38.000 -0.240 0.000 1.044 134 I HN -0.156 nan 8.210 nan 0.000 0.408 135 I N 0.226 120.789 120.570 -0.010 0.000 2.493 135 I HA -0.265 3.905 4.170 -0.001 0.000 0.254 135 I C 2.436 178.557 176.117 0.006 0.000 1.160 135 I CA 1.105 62.403 61.300 -0.004 0.000 1.445 135 I CB -0.188 37.844 38.000 0.054 0.000 1.086 135 I HN 0.253 nan 8.210 nan 0.000 0.433 136 L N 0.442 121.692 121.223 0.045 0.000 1.994 136 L HA -0.166 4.174 4.340 -0.001 0.000 0.208 136 L C 2.703 179.567 176.870 -0.010 0.000 1.071 136 L CA 1.802 56.663 54.840 0.036 0.000 0.745 136 L CB -1.091 41.012 42.059 0.075 0.000 0.892 136 L HN 0.298 nan 8.230 nan 0.000 0.431 137 G N -0.107 108.682 108.800 -0.018 0.000 2.446 137 G HA2 -0.244 3.715 3.960 -0.001 0.000 0.217 137 G HA3 -0.244 3.715 3.960 -0.001 0.000 0.217 137 G C 1.601 176.426 174.900 -0.125 0.000 1.168 137 G CA 0.701 45.762 45.100 -0.065 0.000 0.771 137 G HN 0.242 nan 8.290 nan 0.000 0.551 138 L N 0.407 121.552 121.223 -0.131 0.000 2.046 138 L HA -0.097 4.242 4.340 -0.001 0.000 0.208 138 L C 2.766 179.562 176.870 -0.123 0.000 1.077 138 L CA 0.872 55.619 54.840 -0.154 0.000 0.747 138 L CB -0.469 41.512 42.059 -0.130 0.000 0.896 138 L HN 0.139 nan 8.230 nan 0.000 0.432 139 N N 0.475 119.133 118.700 -0.070 0.000 2.104 139 N HA -0.183 4.556 4.740 -0.001 0.000 0.190 139 N C 1.750 177.217 175.510 -0.073 0.000 1.024 139 N CA 1.290 54.312 53.050 -0.046 0.000 0.853 139 N CB -0.158 38.319 38.487 -0.016 0.000 1.008 139 N HN 0.357 nan 8.380 nan 0.000 0.424 140 K N 0.670 121.016 120.400 -0.089 0.000 2.009 140 K HA -0.038 4.281 4.320 -0.001 0.000 0.210 140 K C 2.154 178.664 176.600 -0.150 0.000 1.049 140 K CA 0.961 57.191 56.287 -0.094 0.000 0.929 140 K CB -0.224 32.224 32.500 -0.088 0.000 0.714 140 K HN 0.165 nan 8.250 nan 0.000 0.440 141 I N 0.819 121.222 120.570 -0.278 0.000 2.208 141 I HA -0.292 3.878 4.170 -0.001 0.000 0.245 141 I C 2.286 178.140 176.117 -0.440 0.000 1.097 141 I CA 1.068 62.051 61.300 -0.529 0.000 1.363 141 I CB -0.380 37.065 38.000 -0.926 0.000 1.051 141 I HN -0.041 nan 8.210 nan 0.000 0.413 142 V N 0.827 120.592 119.914 -0.248 0.000 2.332 142 V HA -0.302 3.818 4.120 -0.001 0.000 0.248 142 V C 2.612 178.707 176.094 0.002 0.000 1.055 142 V CA 1.936 64.199 62.300 -0.062 0.000 1.038 142 V CB -0.716 31.108 31.823 0.002 0.000 0.651 142 V HN 0.376 nan 8.190 nan 0.000 0.450 143 R N -1.034 119.455 120.500 -0.018 0.000 2.075 143 R HA -0.088 4.252 4.340 -0.001 0.000 0.232 143 R C 2.376 178.701 176.300 0.042 0.000 1.126 143 R CA 1.577 57.682 56.100 0.009 0.000 0.963 143 R CB -0.309 29.988 30.300 -0.006 0.000 0.858 143 R HN 0.437 nan 8.270 nan 0.000 0.435 144 M N -0.729 118.902 119.600 0.052 0.000 2.117 144 M HA -0.187 4.293 4.480 -0.001 0.000 0.262 144 M C 1.265 177.712 176.300 0.245 0.000 1.065 144 M CA 1.564 56.944 55.300 0.132 0.000 1.114 144 M CB -0.092 32.605 32.600 0.162 0.000 1.361 144 M HN 0.134 nan 8.290 nan 0.000 0.408 145 Y N -0.198 120.083 120.300 -0.033 0.000 2.529 145 Y HA 0.164 4.713 4.550 -0.000 0.000 0.290 145 Y C 1.460 177.371 175.900 0.018 0.000 1.177 145 Y CA -0.474 57.629 58.100 0.004 0.000 1.305 145 Y CB -0.677 37.805 38.460 0.037 0.000 1.047 145 Y HN 0.031 nan 8.280 nan 0.000 0.522 146 S N 1.586 117.373 115.700 0.144 0.000 2.537 146 S HA 0.064 4.534 4.470 -0.001 0.000 0.286 146 S C -1.271 173.351 174.600 0.037 0.000 1.299 146 S CA -1.050 57.194 58.200 0.073 0.000 1.067 146 S CB 0.814 64.038 63.200 0.040 0.000 0.864 146 S HN 0.128 nan 8.310 nan 0.000 0.494 147 P HA 0.229 nan 4.420 nan 0.000 0.232 147 P C -0.387 176.910 177.300 -0.005 0.000 1.170 147 P CA 0.337 63.439 63.100 0.004 0.000 0.824 147 P CB 0.310 32.014 31.700 0.007 0.000 0.896 148 T N -0.889 113.658 114.554 -0.011 0.000 2.971 148 T HA 0.337 4.686 4.350 -0.001 0.000 0.304 148 T C -0.642 174.036 174.700 -0.036 0.000 1.038 148 T CA -0.467 61.621 62.100 -0.020 0.000 1.007 148 T CB 1.877 70.734 68.868 -0.020 0.000 1.055 148 T HN -0.192 nan 8.240 nan 0.000 0.451 149 S N 1.318 116.999 115.700 -0.032 0.000 2.576 149 S HA 0.180 4.650 4.470 -0.001 0.000 0.276 149 S C 1.439 175.996 174.600 -0.072 0.000 1.339 149 S CA -0.607 57.566 58.200 -0.045 0.000 1.039 149 S CB 0.075 63.259 63.200 -0.026 0.000 0.902 149 S HN 0.631 nan 8.310 nan 0.000 0.516 150 I N 5.105 125.606 120.570 -0.115 0.000 2.567 150 I HA -0.057 4.112 4.170 -0.001 0.000 0.257 150 I C 1.539 177.600 176.117 -0.092 0.000 1.184 150 I CA 1.350 62.531 61.300 -0.199 0.000 1.451 150 I CB -0.328 37.490 38.000 -0.304 0.000 1.089 150 I HN 0.780 nan 8.210 nan 0.000 0.441 151 L N -0.133 121.071 121.223 -0.032 0.000 2.291 151 L HA -0.093 4.247 4.340 -0.001 0.000 0.214 151 L C 1.093 177.986 176.870 0.040 0.000 1.120 151 L CA 0.693 55.545 54.840 0.020 0.000 0.799 151 L CB -0.671 41.396 42.059 0.014 0.000 0.925 151 L HN 0.165 nan 8.230 nan 0.000 0.446 152 D N -0.038 120.375 120.400 0.023 0.000 2.325 152 D HA 0.142 4.782 4.640 -0.001 0.000 0.225 152 D C 0.466 176.805 176.300 0.065 0.000 1.096 152 D CA 0.343 54.365 54.000 0.036 0.000 0.844 152 D CB 0.485 41.295 40.800 0.017 0.000 0.925 152 D HN 0.109 nan 8.370 nan 0.000 0.513 153 I N 1.810 122.439 120.570 0.099 0.000 2.291 153 I HA 0.262 4.431 4.170 -0.001 0.000 0.290 153 I C 0.156 176.472 176.117 0.333 0.000 1.050 153 I CA -0.280 61.132 61.300 0.187 0.000 1.245 153 I CB 0.251 38.340 38.000 0.149 0.000 1.405 153 I HN -0.342 nan 8.210 nan 0.000 0.478 154 R N 3.984 124.631 120.500 0.246 0.000 2.628 154 R HA 0.349 4.688 4.340 -0.001 0.000 0.288 154 R C -0.341 175.927 176.300 -0.052 0.000 0.980 154 R CA -0.810 55.361 56.100 0.117 0.000 0.891 154 R CB 2.263 32.588 30.300 0.041 0.000 1.188 154 R HN 0.493 nan 8.270 nan 0.000 0.450 155 Q N 1.493 120.982 119.800 -0.518 0.000 2.274 155 Q HA 0.124 4.464 4.340 -0.001 0.000 0.280 155 Q C 0.143 176.032 176.000 -0.186 0.000 1.047 155 Q CA 0.040 55.517 55.803 -0.543 0.000 0.907 155 Q CB 0.769 28.986 28.738 -0.869 0.000 1.171 155 Q HN 0.842 nan 8.270 nan 0.000 0.381 156 G N 4.429 113.190 108.800 -0.066 0.000 2.690 156 G HA2 0.088 4.048 3.960 -0.001 0.000 0.239 156 G HA3 0.088 4.048 3.960 -0.001 0.000 0.239 156 G C -1.928 172.952 174.900 -0.034 0.000 1.233 156 G CA -1.037 44.047 45.100 -0.026 0.000 0.847 156 G HN 0.653 nan 8.290 nan 0.000 0.588 157 P HA 0.115 nan 4.420 nan 0.000 0.220 157 P C 1.454 178.750 177.300 -0.007 0.000 1.152 157 P CA 2.129 65.217 63.100 -0.019 0.000 0.812 157 P CB 0.258 31.950 31.700 -0.013 0.000 0.792 158 K N -0.135 120.267 120.400 0.003 0.000 2.387 158 K HA 0.126 4.445 4.320 -0.001 0.000 0.203 158 K C 0.567 177.183 176.600 0.027 0.000 1.030 158 K CA -0.066 56.229 56.287 0.013 0.000 1.099 158 K CB -0.639 31.868 32.500 0.012 0.000 0.863 158 K HN 0.216 nan 8.250 nan 0.000 0.529 159 E N 2.219 122.437 120.200 0.030 0.000 2.229 159 E HA 0.197 4.546 4.350 -0.001 0.000 0.283 159 E C -2.571 174.081 176.600 0.086 0.000 1.030 159 E CA -2.297 54.136 56.400 0.055 0.000 0.836 159 E CB 0.900 30.636 29.700 0.060 0.000 1.068 159 E HN 0.124 nan 8.360 nan 0.000 0.401 160 P HA -0.051 nan 4.420 nan 0.000 0.269 160 P C -0.044 177.382 177.300 0.210 0.000 1.209 160 P CA -0.041 63.139 63.100 0.135 0.000 0.776 160 P CB 0.339 32.100 31.700 0.102 0.000 0.876 161 F N 3.482 123.484 119.950 0.087 0.000 2.126 161 F HA -0.187 4.340 4.527 -0.001 0.000 0.299 161 F C 2.385 178.282 175.800 0.162 0.000 1.096 161 F CA 1.616 59.703 58.000 0.145 0.000 1.255 161 F CB -0.305 38.756 39.000 0.102 0.000 0.997 161 F HN 0.262 nan 8.300 nan 0.000 0.479 162 R N 0.311 120.863 120.500 0.087 0.000 2.091 162 R HA -0.193 4.147 4.340 -0.001 0.000 0.238 162 R C 1.831 178.109 176.300 -0.036 0.000 1.136 162 R CA 2.199 58.287 56.100 -0.021 0.000 0.959 162 R CB -0.649 29.681 30.300 0.049 0.000 0.856 162 R HN 0.228 nan 8.270 nan 0.000 0.437 163 D N -0.523 119.897 120.400 0.033 0.000 2.144 163 D HA -0.189 4.450 4.640 -0.001 0.000 0.199 163 D C 1.565 177.896 176.300 0.053 0.000 0.984 163 D CA 1.120 55.147 54.000 0.045 0.000 0.834 163 D CB -0.417 40.424 40.800 0.069 0.000 0.955 163 D HN 0.356 nan 8.370 nan 0.000 0.465 164 Y N 1.516 121.771 120.300 -0.075 0.000 2.163 164 Y HA -0.160 4.389 4.550 -0.001 0.000 0.288 164 Y C 2.078 177.905 175.900 -0.122 0.000 1.136 164 Y CA 0.971 59.021 58.100 -0.084 0.000 1.147 164 Y CB -0.482 37.929 38.460 -0.082 0.000 0.987 164 Y HN -0.190 nan 8.280 nan 0.000 0.509 165 V N 0.944 120.512 119.914 -0.576 0.000 2.407 165 V HA -0.285 3.835 4.120 -0.001 0.000 0.248 165 V C 2.112 178.134 176.094 -0.119 0.000 1.055 165 V CA 2.102 64.091 62.300 -0.519 0.000 1.049 165 V CB -0.756 30.795 31.823 -0.453 0.000 0.662 165 V HN 0.364 nan 8.190 nan 0.000 0.455 166 D N 0.205 120.562 120.400 -0.071 0.000 2.106 166 D HA -0.167 4.472 4.640 -0.001 0.000 0.191 166 D C 2.453 178.763 176.300 0.016 0.000 0.997 166 D CA 1.461 55.468 54.000 0.011 0.000 0.834 166 D CB -0.251 40.553 40.800 0.006 0.000 0.956 166 D HN 0.402 nan 8.370 nan 0.000 0.448 167 R N -0.614 119.877 120.500 -0.016 0.000 2.096 167 R HA -0.100 4.239 4.340 -0.001 0.000 0.235 167 R C 2.346 178.615 176.300 -0.052 0.000 1.127 167 R CA 0.552 56.646 56.100 -0.009 0.000 0.968 167 R CB -0.492 29.827 30.300 0.032 0.000 0.861 167 R HN 0.196 nan 8.270 nan 0.000 0.440 168 F N 0.559 120.321 119.950 -0.312 0.000 2.046 168 F HA -0.275 4.252 4.527 -0.001 0.000 0.297 168 F C 1.819 177.412 175.800 -0.345 0.000 1.123 168 F CA 1.639 59.382 58.000 -0.429 0.000 1.199 168 F CB -0.326 38.213 39.000 -0.769 0.000 0.972 168 F HN -0.084 nan 8.300 nan 0.000 0.474 169 Y N 0.363 120.676 120.300 0.021 0.000 2.314 169 Y HA -0.094 4.456 4.550 -0.001 0.000 0.293 169 Y C 2.467 178.325 175.900 -0.069 0.000 1.129 169 Y CA 1.389 59.474 58.100 -0.024 0.000 1.201 169 Y CB -0.753 37.727 38.460 0.034 0.000 0.999 169 Y HN 0.048 nan 8.280 nan 0.000 0.541 170 K N -0.165 120.281 120.400 0.077 0.000 2.044 170 K HA -0.201 4.119 4.320 -0.001 0.000 0.210 170 K C 1.827 178.412 176.600 -0.024 0.000 1.049 170 K CA 2.105 58.407 56.287 0.026 0.000 0.927 170 K CB -0.280 32.228 32.500 0.014 0.000 0.713 170 K HN 0.228 nan 8.250 nan 0.000 0.443 171 T N 1.863 116.362 114.554 -0.092 0.000 2.737 171 T HA -0.137 4.212 4.350 -0.001 0.000 0.265 171 T C 1.721 176.328 174.700 -0.155 0.000 1.038 171 T CA 1.097 63.119 62.100 -0.130 0.000 1.144 171 T CB -0.198 68.554 68.868 -0.192 0.000 0.866 171 T HN 0.116 nan 8.240 nan 0.000 0.434 172 L N 1.451 122.529 121.223 -0.242 0.000 2.042 172 L HA -0.021 4.318 4.340 -0.001 0.000 0.210 172 L C 2.526 179.359 176.870 -0.060 0.000 1.076 172 L CA 1.715 56.435 54.840 -0.200 0.000 0.749 172 L CB -0.574 41.333 42.059 -0.253 0.000 0.893 172 L HN 0.106 nan 8.230 nan 0.000 0.432 173 R N -0.941 119.554 120.500 -0.008 0.000 2.081 173 R HA -0.149 4.191 4.340 -0.001 0.000 0.235 173 R C 2.083 178.388 176.300 0.009 0.000 1.131 173 R CA 1.352 57.464 56.100 0.020 0.000 0.960 173 R CB -0.256 30.068 30.300 0.039 0.000 0.856 173 R HN 0.458 nan 8.270 nan 0.000 0.436 174 A N 1.045 123.865 122.820 -0.001 0.000 1.929 174 A HA -0.105 4.215 4.320 -0.001 0.000 0.216 174 A C 1.883 179.468 177.584 0.003 0.000 1.176 174 A CA 1.135 53.178 52.037 0.010 0.000 0.628 174 A CB -0.267 18.742 19.000 0.015 0.000 0.816 174 A HN 0.361 nan 8.150 nan 0.000 0.444 175 E N -0.008 120.181 120.200 -0.020 0.000 2.110 175 E HA -0.192 4.157 4.350 -0.001 0.000 0.193 175 E C 1.832 178.425 176.600 -0.013 0.000 0.988 175 E CA 1.353 57.740 56.400 -0.022 0.000 0.804 175 E CB -0.213 29.457 29.700 -0.050 0.000 0.745 175 E HN 0.786 nan 8.360 nan 0.000 0.458 176 Q N -0.769 119.025 119.800 -0.010 0.000 2.356 176 Q HA 0.276 4.616 4.340 -0.001 0.000 0.205 176 Q C 0.535 176.539 176.000 0.006 0.000 0.901 176 Q CA 0.387 56.190 55.803 -0.001 0.000 0.938 176 Q CB 0.747 29.487 28.738 0.004 0.000 1.081 176 Q HN 0.223 nan 8.270 nan 0.000 0.517 177 A N 1.341 124.167 122.820 0.009 0.000 2.745 177 A HA -0.182 4.137 4.320 -0.001 0.000 0.296 177 A C 0.222 177.818 177.584 0.020 0.000 1.500 177 A CA 1.018 53.065 52.037 0.016 0.000 0.766 177 A CB -1.728 17.277 19.000 0.009 0.000 1.030 177 A HN 0.293 nan 8.150 nan 0.000 0.489 178 S N -2.068 113.646 115.700 0.022 0.000 2.567 178 S HA 0.627 5.096 4.470 -0.001 0.000 0.270 178 S C 0.094 174.713 174.600 0.031 0.000 1.152 178 S CA 0.197 58.413 58.200 0.025 0.000 0.835 178 S CB 1.309 64.523 63.200 0.023 0.000 1.115 178 S HN 0.469 nan 8.310 nan 0.000 0.459 179 Q N 0.350 120.167 119.800 0.028 0.000 2.281 179 Q HA 0.243 4.582 4.340 -0.001 0.000 0.215 179 Q C -0.713 175.306 176.000 0.032 0.000 0.867 179 Q CA 0.085 55.905 55.803 0.029 0.000 0.940 179 Q CB 0.481 29.222 28.738 0.005 0.000 1.111 179 Q HN 0.530 nan 8.270 nan 0.000 0.513 180 E N 0.492 120.712 120.200 0.033 0.000 1.856 180 E HA 0.150 4.499 4.350 -0.001 0.000 0.263 180 E C 0.307 176.940 176.600 0.055 0.000 1.137 180 E CA -0.010 56.412 56.400 0.037 0.000 1.007 180 E CB 0.775 30.492 29.700 0.028 0.000 1.117 180 E HN 0.301 nan 8.360 nan 0.000 0.438 181 V N 0.591 120.557 119.914 0.088 0.000 3.408 181 V HA 0.182 4.302 4.120 -0.001 0.000 0.263 181 V C 1.324 177.507 176.094 0.148 0.000 1.503 181 V CA 0.389 62.753 62.300 0.107 0.000 1.046 181 V CB -0.474 31.420 31.823 0.119 0.000 0.851 181 V HN 0.273 nan 8.190 nan 0.000 0.435 182 K N 3.029 123.538 120.400 0.182 0.000 2.021 182 K HA 0.442 4.762 4.320 -0.001 0.000 0.238 182 K C 0.035 176.708 176.600 0.122 0.000 1.149 182 K CA 0.471 56.877 56.287 0.198 0.000 1.105 182 K CB -1.660 30.948 32.500 0.180 0.000 1.246 182 K HN 1.030 nan 8.250 nan 0.000 0.307 183 N N -0.515 118.251 118.700 0.110 0.000 2.741 183 N HA 0.624 5.363 4.740 -0.001 0.000 0.310 183 N C 1.262 176.820 175.510 0.080 0.000 1.295 183 N CA -0.277 52.821 53.050 0.079 0.000 0.893 183 N CB 1.069 39.593 38.487 0.062 0.000 1.247 183 N HN 0.105 nan 8.380 nan 0.000 0.596 184 A N -0.684 122.173 122.820 0.061 0.000 2.019 184 A HA 0.022 4.342 4.320 -0.001 0.000 0.219 184 A C 2.050 179.670 177.584 0.061 0.000 1.164 184 A CA 1.880 53.951 52.037 0.056 0.000 0.644 184 A CB -1.515 17.511 19.000 0.043 0.000 0.805 184 A HN 0.805 nan 8.150 nan 0.000 0.449 185 A N -0.165 122.693 122.820 0.062 0.000 1.855 185 A HA -0.100 4.220 4.320 -0.001 0.000 0.215 185 A C 2.497 180.136 177.584 0.091 0.000 1.191 185 A CA 2.523 54.599 52.037 0.065 0.000 0.613 185 A CB -1.431 17.602 19.000 0.054 0.000 0.829 185 A HN 0.801 nan 8.150 nan 0.000 0.442 186 T N -2.254 112.370 114.554 0.116 0.000 2.867 186 T HA -0.010 4.340 4.350 -0.001 0.000 0.268 186 T C 1.805 176.599 174.700 0.157 0.000 1.057 186 T CA 2.147 64.362 62.100 0.192 0.000 1.136 186 T CB -0.696 68.301 68.868 0.215 0.000 0.874 186 T HN 0.626 nan 8.240 nan 0.000 0.466 187 E N 1.473 121.737 120.200 0.107 0.000 2.077 187 E HA -0.032 4.318 4.350 -0.001 0.000 0.193 187 E C 2.416 179.039 176.600 0.039 0.000 0.989 187 E CA 2.261 58.700 56.400 0.064 0.000 0.800 187 E CB -1.926 27.815 29.700 0.068 0.000 0.746 187 E HN 0.912 nan 8.360 nan 0.000 0.452 188 T N -0.035 114.551 114.554 0.053 0.000 2.857 188 T HA 0.197 4.547 4.350 -0.001 0.000 0.266 188 T C 2.074 176.805 174.700 0.053 0.000 1.048 188 T CA 1.628 63.755 62.100 0.046 0.000 1.139 188 T CB -0.254 68.641 68.868 0.046 0.000 0.874 188 T HN 0.275 nan 8.240 nan 0.000 0.455 189 L N 0.286 121.560 121.223 0.085 0.000 2.217 189 L HA 0.182 4.521 4.340 -0.001 0.000 0.211 189 L C 2.232 179.158 176.870 0.094 0.000 1.107 189 L CA 1.122 56.039 54.840 0.128 0.000 0.783 189 L CB -0.573 41.609 42.059 0.205 0.000 0.919 189 L HN 0.389 nan 8.230 nan 0.000 0.442 190 L N -1.431 119.740 121.223 -0.087 0.000 2.027 190 L HA -0.095 4.244 4.340 -0.001 0.000 0.206 190 L C 2.309 179.151 176.870 -0.046 0.000 1.074 190 L CA 1.779 56.368 54.840 -0.419 0.000 0.745 190 L CB -0.640 40.979 42.059 -0.732 0.000 0.898 190 L HN 0.067 nan 8.230 nan 0.000 0.433 191 V N -0.104 119.812 119.914 0.004 0.000 2.358 191 V HA -0.309 3.811 4.120 -0.001 0.000 0.246 191 V C 2.578 178.700 176.094 0.046 0.000 1.047 191 V CA 1.920 64.251 62.300 0.052 0.000 1.035 191 V CB -0.805 31.036 31.823 0.029 0.000 0.658 191 V HN 0.694 nan 8.190 nan 0.000 0.452 192 Q N 0.465 120.292 119.800 0.044 0.000 2.135 192 Q HA -0.229 4.110 4.340 -0.001 0.000 0.204 192 Q C 1.634 177.660 176.000 0.042 0.000 0.981 192 Q CA 1.990 57.817 55.803 0.041 0.000 0.856 192 Q CB -0.107 28.660 28.738 0.049 0.000 0.902 192 Q HN 0.584 nan 8.270 nan 0.000 0.425 193 N N 0.048 118.796 118.700 0.080 0.000 2.322 193 N HA 0.182 4.921 4.740 -0.001 0.000 0.194 193 N C -0.713 174.755 175.510 -0.069 0.000 1.126 193 N CA 0.584 53.676 53.050 0.069 0.000 0.845 193 N CB 0.417 39.016 38.487 0.186 0.000 0.976 193 N HN 0.300 nan 8.380 nan 0.000 0.475 194 A N 1.341 124.122 122.820 -0.064 0.000 2.386 194 A HA 0.230 4.549 4.320 -0.001 0.000 0.248 194 A C 0.749 178.237 177.584 -0.159 0.000 1.082 194 A CA -0.579 51.343 52.037 -0.192 0.000 0.789 194 A CB 0.157 19.171 19.000 0.024 0.000 1.025 194 A HN 0.406 nan 8.150 nan 0.000 0.490 195 N N 1.579 120.169 118.700 -0.183 0.000 2.371 195 N HA 0.166 4.905 4.740 -0.001 0.000 0.243 195 N C -2.301 173.163 175.510 -0.076 0.000 1.287 195 N CA -1.257 51.726 53.050 -0.112 0.000 0.911 195 N CB -0.322 38.106 38.487 -0.097 0.000 1.142 195 N HN 0.179 nan 8.380 nan 0.000 0.451 196 P HA -0.134 nan 4.420 nan 0.000 0.214 196 P C 0.507 177.777 177.300 -0.050 0.000 1.163 196 P CA 1.507 64.580 63.100 -0.045 0.000 0.889 196 P CB 0.102 31.782 31.700 -0.035 0.000 0.790 197 D N -0.773 119.596 120.400 -0.051 0.000 2.092 197 D HA -0.151 4.488 4.640 -0.001 0.000 0.193 197 D C 2.070 178.322 176.300 -0.081 0.000 0.994 197 D CA 1.235 55.202 54.000 -0.055 0.000 0.828 197 D CB -1.011 39.761 40.800 -0.046 0.000 0.963 197 D HN 0.173 nan 8.370 nan 0.000 0.450 198 C N 0.947 120.184 119.300 -0.104 0.000 2.446 198 C HA -0.071 4.388 4.460 -0.001 0.000 0.277 198 C C 2.597 177.494 174.990 -0.155 0.000 1.275 198 C CA 0.106 59.017 59.018 -0.178 0.000 1.727 198 C CB -0.698 26.902 27.740 -0.234 0.000 2.010 198 C HN 0.369 nan 8.230 nan 0.000 0.486 199 K N 1.050 121.392 120.400 -0.098 0.000 2.074 199 K HA -0.218 4.101 4.320 -0.001 0.000 0.209 199 K C 2.083 178.647 176.600 -0.061 0.000 1.048 199 K CA 2.273 58.521 56.287 -0.066 0.000 0.926 199 K CB -0.237 32.236 32.500 -0.045 0.000 0.713 199 K HN 0.718 nan 8.250 nan 0.000 0.444 200 T N -0.845 113.673 114.554 -0.060 0.000 2.770 200 T HA -0.073 4.276 4.350 -0.001 0.000 0.263 200 T C 1.992 176.658 174.700 -0.057 0.000 1.039 200 T CA 1.222 63.293 62.100 -0.049 0.000 1.142 200 T CB -0.439 68.404 68.868 -0.041 0.000 0.868 200 T HN 0.199 nan 8.240 nan 0.000 0.435 201 I N 1.164 121.688 120.570 -0.078 0.000 2.264 201 I HA -0.111 4.059 4.170 -0.001 0.000 0.248 201 I C 2.547 178.610 176.117 -0.090 0.000 1.111 201 I CA 1.270 62.519 61.300 -0.086 0.000 1.382 201 I CB -0.455 37.477 38.000 -0.114 0.000 1.060 201 I HN 0.236 nan 8.210 nan 0.000 0.418 202 L N 0.284 121.442 121.223 -0.108 0.000 2.072 202 L HA -0.159 4.181 4.340 -0.001 0.000 0.205 202 L C 2.492 179.334 176.870 -0.047 0.000 1.079 202 L CA 1.304 56.089 54.840 -0.092 0.000 0.752 202 L CB -0.554 41.443 42.059 -0.104 0.000 0.906 202 L HN 0.123 nan 8.230 nan 0.000 0.436 203 K N 0.220 120.597 120.400 -0.039 0.000 2.209 203 K HA -0.141 4.179 4.320 -0.001 0.000 0.204 203 K C 2.171 178.758 176.600 -0.021 0.000 1.048 203 K CA 1.198 57.472 56.287 -0.022 0.000 0.940 203 K CB -0.160 32.328 32.500 -0.019 0.000 0.729 203 K HN 0.296 nan 8.250 nan 0.000 0.451 204 A N 1.316 124.119 122.820 -0.029 0.000 1.930 204 A HA -0.073 4.246 4.320 -0.001 0.000 0.217 204 A C 2.572 180.144 177.584 -0.021 0.000 1.175 204 A CA 1.593 53.615 52.037 -0.025 0.000 0.627 204 A CB -1.055 17.927 19.000 -0.030 0.000 0.815 204 A HN 0.258 nan 8.150 nan 0.000 0.443 205 L N -1.220 119.988 121.223 -0.024 0.000 2.349 205 L HA 0.345 4.685 4.340 -0.001 0.000 0.220 205 L C 1.814 178.679 176.870 -0.008 0.000 1.130 205 L CA 1.686 56.515 54.840 -0.017 0.000 0.791 205 L CB -2.288 39.759 42.059 -0.019 0.000 0.918 205 L HN 1.802 nan 8.230 nan 0.000 0.444 206 G N -1.434 107.361 108.800 -0.007 0.000 2.796 206 G HA2 -0.095 3.864 3.960 -0.001 0.000 0.226 206 G HA3 -0.095 3.864 3.960 -0.001 0.000 0.226 206 G C -2.074 172.829 174.900 0.004 0.000 1.381 206 G CA -0.183 44.916 45.100 -0.001 0.000 0.867 206 G HN 0.758 nan 8.290 nan 0.000 0.552 207 P HA 0.491 nan 4.420 nan 0.000 0.276 207 P C 0.893 178.202 177.300 0.015 0.000 1.252 207 P CA 1.365 64.472 63.100 0.013 0.000 0.802 207 P CB 0.703 32.411 31.700 0.013 0.000 1.035 208 G N -0.603 108.209 108.800 0.020 0.000 2.147 208 G HA2 -0.067 3.892 3.960 -0.001 0.000 0.244 208 G HA3 -0.067 3.892 3.960 -0.001 0.000 0.244 208 G C 0.328 175.241 174.900 0.021 0.000 1.005 208 G CA -0.025 45.087 45.100 0.020 0.000 0.713 208 G HN 0.821 nan 8.290 nan 0.000 0.515 209 A N 0.457 123.291 122.820 0.024 0.000 2.363 209 A HA 0.780 5.099 4.320 -0.001 0.000 0.270 209 A C 0.974 178.579 177.584 0.035 0.000 1.121 209 A CA 0.829 52.882 52.037 0.025 0.000 0.800 209 A CB 0.387 19.401 19.000 0.022 0.000 1.052 209 A HN 1.782 nan 8.150 nan 0.000 0.493 210 T N 0.705 115.279 114.554 0.033 0.000 2.899 210 T HA 0.260 4.610 4.350 -0.001 0.000 0.295 210 T C 1.096 175.828 174.700 0.054 0.000 1.033 210 T CA -0.248 61.874 62.100 0.037 0.000 1.084 210 T CB 0.541 69.425 68.868 0.026 0.000 0.979 210 T HN 0.723 nan 8.240 nan 0.000 0.532 211 L N 1.034 122.292 121.223 0.059 0.000 2.079 211 L HA -0.034 4.305 4.340 -0.001 0.000 0.210 211 L C 2.567 179.492 176.870 0.091 0.000 1.081 211 L CA 2.099 56.991 54.840 0.086 0.000 0.752 211 L CB -1.187 40.904 42.059 0.052 0.000 0.896 211 L HN 1.007 nan 8.230 nan 0.000 0.433 212 E N -0.464 119.770 120.200 0.056 0.000 2.038 212 E HA -0.287 4.063 4.350 -0.001 0.000 0.195 212 E C 2.005 178.641 176.600 0.060 0.000 1.000 212 E CA 1.765 58.197 56.400 0.053 0.000 0.803 212 E CB -0.137 29.581 29.700 0.030 0.000 0.750 212 E HN 0.674 nan 8.360 nan 0.000 0.448 213 E N -0.008 120.221 120.200 0.048 0.000 2.058 213 E HA -0.219 4.131 4.350 -0.001 0.000 0.194 213 E C 2.230 178.853 176.600 0.038 0.000 0.997 213 E CA 1.759 58.179 56.400 0.035 0.000 0.801 213 E CB -0.114 29.600 29.700 0.023 0.000 0.746 213 E HN 0.384 nan 8.360 nan 0.000 0.450 214 M N -0.231 119.408 119.600 0.065 0.000 2.108 214 M HA -0.195 4.285 4.480 -0.001 0.000 0.261 214 M C 2.351 178.703 176.300 0.087 0.000 1.066 214 M CA 1.485 56.822 55.300 0.062 0.000 1.107 214 M CB -0.317 32.382 32.600 0.164 0.000 1.356 214 M HN 0.184 nan 8.290 nan 0.000 0.406 215 M N -0.895 118.841 119.600 0.227 0.000 2.254 215 M HA -0.093 4.386 4.480 -0.001 0.000 0.265 215 M C 2.028 178.417 176.300 0.149 0.000 1.066 215 M CA 1.315 56.804 55.300 0.314 0.000 1.123 215 M CB -0.609 32.150 32.600 0.265 0.000 1.388 215 M HN 0.264 nan 8.290 nan 0.000 0.425 216 T N 1.078 115.680 114.554 0.080 0.000 2.777 216 T HA -0.065 4.284 4.350 -0.001 0.000 0.266 216 T C 1.952 176.657 174.700 0.009 0.000 1.040 216 T CA 1.503 63.628 62.100 0.042 0.000 1.141 216 T CB -0.274 68.612 68.868 0.028 0.000 0.868 216 T HN 0.480 nan 8.240 nan 0.000 0.444 217 A N 0.469 123.275 122.820 -0.022 0.000 1.933 217 A HA -0.104 4.216 4.320 -0.001 0.000 0.218 217 A C 2.182 179.703 177.584 -0.105 0.000 1.175 217 A CA 1.268 53.266 52.037 -0.066 0.000 0.628 217 A CB -0.894 18.052 19.000 -0.090 0.000 0.814 217 A HN 0.624 nan 8.150 nan 0.000 0.444 218 C N -0.027 119.177 119.300 -0.160 0.000 2.589 218 C HA 0.326 4.785 4.460 -0.001 0.000 0.307 218 C C 1.033 176.008 174.990 -0.026 0.000 1.328 218 C CA -0.726 58.179 59.018 -0.189 0.000 1.742 218 C CB -2.070 25.349 27.740 -0.536 0.000 2.037 218 C HN 0.650 nan 8.230 nan 0.000 0.592 219 Q N 0.000 119.808 119.800 0.014 0.000 2.315 219 Q HA 0.000 4.340 4.340 -0.001 0.000 0.214 219 Q CA 0.000 55.834 55.803 0.052 0.000 1.022 219 Q CB 0.000 28.767 28.738 0.048 0.000 1.108 219 Q HN 0.000 nan 8.270 nan 0.000 0.481