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 2bem_1_C DATA FIRST_RESID 28 DATA SEQUENCE HGYVESPASR AYQcKLQLNT QcGSVQYEPQ SVEGLKGFPQ AGPADGHIAS DATA SEQUENCE ADKSTFFELD QQTPTRWNKL NLKTGPNSFT WKLTARHSTT SWRYFITKPN DATA SEQUENCE WDASQPLTRA SFDLTPFcQF NDGGAIPAAQ VTHQcNIPAD RSGSHVILAV DATA SEQUENCE WDIADTANAF YQAIDVNLSK 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 28 H HA 0.000 nan 4.556 nan 0.000 0.296 28 H C 0.000 175.329 175.328 0.002 0.000 0.993 28 H CA 0.000 55.843 56.048 -0.341 0.000 1.023 28 H CB 0.000 29.835 29.762 0.122 0.000 1.292 29 G N 0.614 109.511 108.800 0.161 0.000 2.338 29 G HA2 0.479 4.439 3.960 -0.001 0.000 0.295 29 G HA3 0.479 4.439 3.960 -0.001 0.000 0.295 29 G C -2.238 172.963 174.900 0.503 0.000 1.461 29 G CA -0.614 44.672 45.100 0.311 0.000 0.817 29 G HN 0.674 nan 8.290 nan 0.000 0.556 30 Y N -2.168 118.282 120.300 0.249 0.000 2.625 30 Y HA 0.758 5.307 4.550 -0.001 0.000 0.338 30 Y C -0.755 174.930 175.900 -0.358 0.000 1.123 30 Y CA -1.676 56.399 58.100 -0.041 0.000 1.046 30 Y CB 1.341 39.741 38.460 -0.099 0.000 1.299 30 Y HN 0.481 nan 8.280 nan 0.000 0.464 31 V N 2.507 122.112 119.914 -0.516 0.000 2.408 31 V HA 0.111 4.231 4.120 -0.001 0.000 0.267 31 V C 0.862 176.864 176.094 -0.154 0.000 1.047 31 V CA 0.076 62.020 62.300 -0.593 0.000 0.937 31 V CB 0.941 32.414 31.823 -0.583 0.000 0.999 31 V HN 1.045 nan 8.190 nan 0.000 0.472 32 E N 3.574 123.640 120.200 -0.224 0.000 2.170 32 E HA 0.001 4.350 4.350 -0.001 0.000 0.191 32 E C 0.748 177.415 176.600 0.111 0.000 0.981 32 E CA 0.609 56.986 56.400 -0.039 0.000 0.830 32 E CB 0.435 30.034 29.700 -0.168 0.000 0.775 32 E HN 0.608 nan 8.360 nan 0.000 0.470 33 S N 0.890 116.587 115.700 -0.006 0.000 2.649 33 S HA 0.339 4.808 4.470 -0.001 0.000 0.274 33 S C -2.875 171.676 174.600 -0.081 0.000 1.176 33 S CA -1.587 56.606 58.200 -0.012 0.000 0.988 33 S CB 1.661 64.839 63.200 -0.036 0.000 1.071 33 S HN -0.052 nan 8.310 nan 0.000 0.478 34 P HA 0.248 nan 4.420 nan 0.000 0.271 34 P C -0.376 176.968 177.300 0.072 0.000 1.220 34 P CA -0.143 62.949 63.100 -0.012 0.000 0.768 34 P CB 0.405 32.092 31.700 -0.022 0.000 0.848 35 A N 3.880 126.765 122.820 0.109 0.000 2.561 35 A HA 0.252 4.572 4.320 -0.001 0.000 0.251 35 A C 1.085 178.760 177.584 0.150 0.000 1.062 35 A CA 0.118 52.278 52.037 0.206 0.000 0.761 35 A CB -0.743 18.355 19.000 0.164 0.000 0.986 35 A HN 0.655 nan 8.150 nan 0.000 0.510 36 S N 2.666 118.468 115.700 0.170 0.000 2.596 36 S HA 0.155 4.624 4.470 -0.001 0.000 0.260 36 S C 1.324 175.947 174.600 0.039 0.000 1.336 36 S CA 0.283 58.532 58.200 0.081 0.000 0.993 36 S CB 0.597 63.824 63.200 0.045 0.000 0.923 36 S HN 0.844 nan 8.310 nan 0.000 0.567 37 R N 0.604 121.071 120.500 -0.055 0.000 2.073 37 R HA -0.122 4.217 4.340 -0.001 0.000 0.234 37 R C 2.414 178.630 176.300 -0.139 0.000 1.134 37 R CA 1.587 57.586 56.100 -0.167 0.000 0.952 37 R CB -1.179 28.865 30.300 -0.428 0.000 0.850 37 R HN 0.849 nan 8.270 nan 0.000 0.433 38 A N 0.047 122.798 122.820 -0.116 0.000 1.902 38 A HA -0.220 4.100 4.320 -0.001 0.000 0.217 38 A C 2.028 179.589 177.584 -0.039 0.000 1.181 38 A CA 1.328 53.302 52.037 -0.105 0.000 0.623 38 A CB -0.864 18.079 19.000 -0.096 0.000 0.818 38 A HN 0.617 nan 8.150 nan 0.000 0.443 39 Y N 0.634 120.850 120.300 -0.141 0.000 2.200 39 Y HA -0.168 4.381 4.550 -0.001 0.000 0.290 39 Y C 2.411 178.237 175.900 -0.124 0.000 1.137 39 Y CA 1.866 59.854 58.100 -0.187 0.000 1.163 39 Y CB -0.634 37.754 38.460 -0.120 0.000 0.988 39 Y HN 0.464 nan 8.280 nan 0.000 0.518 40 Q N -1.389 118.333 119.800 -0.129 0.000 2.170 40 Q HA -0.223 4.116 4.340 -0.001 0.000 0.203 40 Q C 2.428 178.348 176.000 -0.133 0.000 0.976 40 Q CA 1.583 57.281 55.803 -0.175 0.000 0.858 40 Q CB -0.408 28.298 28.738 -0.053 0.000 0.907 40 Q HN 0.498 nan 8.270 nan 0.000 0.433 41 c N 0.633 119.179 118.600 -0.091 0.000 2.429 41 c HA -0.139 4.431 4.570 -0.001 0.000 0.277 41 c C 2.607 176.603 174.090 -0.158 0.000 1.262 41 c CA 0.832 57.111 56.329 -0.084 0.000 1.733 41 c CB -0.709 41.751 42.510 -0.083 0.000 2.010 41 c HN 0.510 nan 8.230 nan 0.000 0.483 42 K N 0.752 121.040 120.400 -0.187 0.000 2.057 42 K HA -0.097 4.223 4.320 -0.001 0.000 0.207 42 K C 1.683 178.166 176.600 -0.196 0.000 1.049 42 K CA 1.378 57.551 56.287 -0.189 0.000 0.931 42 K CB -0.250 32.179 32.500 -0.118 0.000 0.714 42 K HN 0.461 nan 8.250 nan 0.000 0.440 43 L N 0.648 121.697 121.223 -0.290 0.000 2.551 43 L HA -0.036 4.303 4.340 -0.001 0.000 0.228 43 L C 0.623 177.406 176.870 -0.146 0.000 1.153 43 L CA 0.710 55.395 54.840 -0.257 0.000 0.851 43 L CB -0.296 41.537 42.059 -0.376 0.000 0.959 43 L HN 0.370 nan 8.230 nan 0.000 0.451 44 Q N -1.934 117.794 119.800 -0.119 0.000 2.424 44 Q HA -0.242 4.097 4.340 -0.001 0.000 0.234 44 Q C 1.203 177.175 176.000 -0.046 0.000 0.748 44 Q CA 0.505 56.268 55.803 -0.068 0.000 1.286 44 Q CB -1.906 26.803 28.738 -0.048 0.000 1.494 44 Q HN 0.494 nan 8.270 nan 0.000 0.683 45 L N -0.289 120.899 121.223 -0.058 0.000 2.240 45 L HA 0.023 4.363 4.340 -0.001 0.000 0.211 45 L C 0.835 177.721 176.870 0.027 0.000 1.106 45 L CA 0.712 55.539 54.840 -0.023 0.000 0.793 45 L CB -0.005 42.030 42.059 -0.040 0.000 0.927 45 L HN 0.201 nan 8.230 nan 0.000 0.446 46 N N -0.515 118.212 118.700 0.046 0.000 2.384 46 N HA 0.429 5.168 4.740 -0.001 0.000 0.301 46 N C -0.318 175.238 175.510 0.076 0.000 1.133 46 N CA -0.039 53.090 53.050 0.130 0.000 0.853 46 N CB 1.985 40.649 38.487 0.295 0.000 1.241 46 N HN -0.056 nan 8.380 nan 0.000 0.502 47 T N -2.160 112.435 114.554 0.069 0.000 2.864 47 T HA 0.372 4.722 4.350 -0.001 0.000 0.289 47 T C -0.380 174.338 174.700 0.031 0.000 1.082 47 T CA -0.532 61.585 62.100 0.028 0.000 1.009 47 T CB 1.484 70.352 68.868 0.001 0.000 1.234 47 T HN 0.289 nan 8.240 nan 0.000 0.526 48 Q N -1.140 118.672 119.800 0.021 0.000 2.457 48 Q HA -0.162 4.178 4.340 -0.001 0.000 0.283 48 Q C 0.853 176.902 176.000 0.082 0.000 1.234 48 Q CA 0.817 56.638 55.803 0.030 0.000 0.877 48 Q CB -2.750 25.983 28.738 -0.009 0.000 1.250 48 Q HN 0.776 nan 8.270 nan 0.000 0.481 49 c N -1.660 116.996 118.600 0.093 0.000 2.634 49 c HA 0.520 5.090 4.570 -0.001 0.000 0.268 49 c C 1.725 175.873 174.090 0.098 0.000 1.322 49 c CA 0.246 56.657 56.329 0.137 0.000 1.737 49 c CB -1.033 41.524 42.510 0.078 0.000 1.976 49 c HN 1.024 nan 8.230 nan 0.000 0.547 50 G N 1.080 109.924 108.800 0.073 0.000 2.593 50 G HA2 -0.265 3.694 3.960 -0.001 0.000 0.237 50 G HA3 -0.265 3.694 3.960 -0.001 0.000 0.237 50 G C 0.837 175.795 174.900 0.096 0.000 1.312 50 G CA 0.095 45.263 45.100 0.112 0.000 0.896 50 G HN 0.292 nan 8.290 nan 0.000 0.574 51 S N -0.876 114.953 115.700 0.215 0.000 2.419 51 S HA -0.104 4.366 4.470 -0.001 0.000 0.235 51 S C 2.414 177.124 174.600 0.182 0.000 1.019 51 S CA 1.702 60.097 58.200 0.324 0.000 0.982 51 S CB -0.248 63.199 63.200 0.411 0.000 0.789 51 S HN 1.452 nan 8.310 nan 0.000 0.490 52 V N 2.994 122.850 119.914 -0.098 0.000 2.720 52 V HA -0.215 3.904 4.120 -0.001 0.000 0.256 52 V C 2.469 178.361 176.094 -0.336 0.000 1.082 52 V CA 1.980 63.924 62.300 -0.593 0.000 1.101 52 V CB -0.712 30.532 31.823 -0.965 0.000 0.693 52 V HN 0.726 nan 8.190 nan 0.000 0.479 53 Q N -1.473 118.125 119.800 -0.337 0.000 2.364 53 Q HA -0.216 4.123 4.340 -0.001 0.000 0.209 53 Q C 1.546 177.269 176.000 -0.462 0.000 0.977 53 Q CA 2.013 57.559 55.803 -0.428 0.000 0.885 53 Q CB -0.466 27.942 28.738 -0.551 0.000 0.941 53 Q HN 0.720 nan 8.270 nan 0.000 0.464 54 Y N 1.643 121.947 120.300 0.008 0.000 2.482 54 Y HA 0.173 4.723 4.550 -0.000 0.000 0.270 54 Y C 0.204 176.137 175.900 0.056 0.000 1.152 54 Y CA 0.196 58.319 58.100 0.038 0.000 1.292 54 Y CB 0.592 39.092 38.460 0.065 0.000 1.070 54 Y HN 0.361 nan 8.280 nan 0.000 0.528 55 E N -0.384 119.897 120.200 0.135 0.000 3.711 55 E HA 0.196 4.545 4.350 -0.001 0.000 0.267 55 E C -2.648 174.002 176.600 0.084 0.000 1.198 55 E CA -1.476 55.029 56.400 0.174 0.000 1.150 55 E CB 0.802 30.694 29.700 0.319 0.000 1.297 55 E HN 0.018 nan 8.360 nan 0.000 0.399 56 P HA -0.238 nan 4.420 nan 0.000 0.225 56 P C 1.203 178.587 177.300 0.139 0.000 1.148 56 P CA 1.030 64.102 63.100 -0.046 0.000 0.779 56 P CB 0.237 31.858 31.700 -0.132 0.000 0.780 57 Q N 0.615 120.566 119.800 0.251 0.000 2.444 57 Q HA 0.015 4.355 4.340 -0.001 0.000 0.206 57 Q C 0.845 177.153 176.000 0.512 0.000 0.948 57 Q CA 0.914 56.990 55.803 0.455 0.000 0.946 57 Q CB -0.678 28.351 28.738 0.485 0.000 1.027 57 Q HN 0.275 nan 8.270 nan 0.000 0.513 58 S N -0.663 115.349 115.700 0.520 0.000 2.651 58 S HA 0.322 4.792 4.470 -0.001 0.000 0.246 58 S C 0.133 175.098 174.600 0.609 0.000 1.039 58 S CA -0.617 57.942 58.200 0.599 0.000 1.013 58 S CB 0.377 63.962 63.200 0.642 0.000 0.861 58 S HN 0.081 nan 8.310 nan 0.000 0.485 59 V N 2.501 122.759 119.914 0.572 0.000 2.153 59 V HA 0.299 4.419 4.120 -0.001 0.000 0.250 59 V C 0.292 176.539 176.094 0.255 0.000 1.334 59 V CA -0.002 62.592 62.300 0.490 0.000 1.249 59 V CB -0.418 31.631 31.823 0.376 0.000 1.371 59 V HN 0.593 nan 8.190 nan 0.000 0.498 60 E N 2.522 122.722 120.200 0.001 0.000 2.158 60 E HA 0.682 5.031 4.350 -0.001 0.000 0.271 60 E C 0.174 176.635 176.600 -0.232 0.000 0.911 60 E CA -0.264 55.853 56.400 -0.473 0.000 0.767 60 E CB 1.880 31.173 29.700 -0.679 0.000 1.120 60 E HN 0.619 nan 8.360 nan 0.000 0.405 61 G N 3.074 111.777 108.800 -0.162 0.000 2.975 61 G HA2 0.393 4.352 3.960 -0.001 0.000 0.291 61 G HA3 0.393 4.352 3.960 -0.001 0.000 0.291 61 G C -0.931 173.934 174.900 -0.058 0.000 1.334 61 G CA -0.870 44.173 45.100 -0.094 0.000 0.843 61 G HN 0.485 nan 8.290 nan 0.000 0.548 62 L N 0.841 122.042 121.223 -0.037 0.000 2.452 62 L HA 0.300 4.639 4.340 -0.001 0.000 0.267 62 L C 1.153 178.063 176.870 0.066 0.000 1.188 62 L CA -0.479 54.347 54.840 -0.024 0.000 0.821 62 L CB 0.907 42.951 42.059 -0.025 0.000 1.102 62 L HN 0.717 nan 8.230 nan 0.000 0.470 63 K N 0.480 120.882 120.400 0.003 0.000 2.399 63 K HA 0.605 4.924 4.320 -0.001 0.000 0.247 63 K C 0.690 177.328 176.600 0.064 0.000 1.036 63 K CA -0.065 56.234 56.287 0.021 0.000 0.977 63 K CB 0.746 33.193 32.500 -0.089 0.000 1.272 63 K HN 0.673 nan 8.250 nan 0.000 0.501 64 G N -0.325 108.515 108.800 0.067 0.000 2.157 64 G HA2 -0.270 3.690 3.960 -0.001 0.000 0.239 64 G HA3 -0.270 3.690 3.960 -0.001 0.000 0.239 64 G C -0.286 174.680 174.900 0.111 0.000 0.982 64 G CA 0.030 45.168 45.100 0.063 0.000 0.650 64 G HN 0.601 nan 8.290 nan 0.000 0.527 65 F N 2.533 122.505 119.950 0.037 0.000 2.553 65 F HA 0.451 4.978 4.527 -0.001 0.000 0.356 65 F C -0.163 175.634 175.800 -0.005 0.000 1.142 65 F CA -0.668 57.336 58.000 0.007 0.000 1.322 65 F CB 1.025 40.069 39.000 0.072 0.000 1.126 65 F HN -0.031 nan 8.300 nan 0.000 0.599 66 P HA -0.028 nan 4.420 nan 0.000 0.245 66 P C 0.472 177.472 177.300 -0.501 0.000 1.203 66 P CA 0.720 63.065 63.100 -1.260 0.000 0.792 66 P CB 0.333 31.274 31.700 -1.266 0.000 0.997 67 Q N 0.329 119.980 119.800 -0.248 0.000 2.167 67 Q HA 0.084 4.423 4.340 -0.001 0.000 0.202 67 Q C 1.376 177.320 176.000 -0.095 0.000 0.970 67 Q CA 1.326 57.045 55.803 -0.139 0.000 0.855 67 Q CB -0.419 28.271 28.738 -0.080 0.000 0.911 67 Q HN 0.288 nan 8.270 nan 0.000 0.438 68 A N -1.667 121.116 122.820 -0.062 0.000 2.686 68 A HA 0.868 5.188 4.320 -0.001 0.000 0.263 68 A C 0.201 177.809 177.584 0.040 0.000 1.264 68 A CA -0.161 51.867 52.037 -0.016 0.000 0.799 68 A CB 0.559 19.557 19.000 -0.003 0.000 1.363 68 A HN 0.357 nan 8.150 nan 0.000 0.507 69 G N -1.527 107.307 108.800 0.057 0.000 2.466 69 G HA2 0.171 4.130 3.960 -0.001 0.000 0.316 69 G HA3 0.171 4.130 3.960 -0.001 0.000 0.316 69 G C -3.047 171.853 174.900 -0.001 0.000 1.270 69 G CA -0.280 44.877 45.100 0.096 0.000 0.982 69 G HN 0.992 nan 8.290 nan 0.000 0.506 70 P HA 0.493 nan 4.420 nan 0.000 0.271 70 P C 0.410 177.696 177.300 -0.024 0.000 1.218 70 P CA 0.732 63.751 63.100 -0.136 0.000 0.780 70 P CB 0.727 32.217 31.700 -0.350 0.000 0.901 71 A N 2.950 125.783 122.820 0.023 0.000 2.520 71 A HA 0.041 4.360 4.320 -0.001 0.000 0.235 71 A C 0.371 177.982 177.584 0.045 0.000 1.065 71 A CA -0.074 51.993 52.037 0.050 0.000 0.764 71 A CB -0.484 18.571 19.000 0.093 0.000 1.002 71 A HN 0.522 nan 8.150 nan 0.000 0.502 72 D N 0.479 120.896 120.400 0.028 0.000 2.506 72 D HA 0.325 4.964 4.640 -0.001 0.000 0.234 72 D C 1.442 177.696 176.300 -0.076 0.000 1.143 72 D CA 2.105 56.112 54.000 0.012 0.000 0.871 72 D CB 0.531 41.337 40.800 0.011 0.000 1.190 72 D HN 1.142 nan 8.370 nan 0.000 0.459 73 G N 2.336 111.070 108.800 -0.110 0.000 2.205 73 G HA2 -0.264 3.696 3.960 -0.001 0.000 0.261 73 G HA3 -0.264 3.696 3.960 -0.001 0.000 0.261 73 G C 0.519 175.072 174.900 -0.578 0.000 0.980 73 G CA 0.105 45.018 45.100 -0.312 0.000 0.632 73 G HN 0.664 nan 8.290 nan 0.000 0.533 74 H N -0.671 118.339 119.070 -0.100 0.000 2.790 74 H HA 0.395 4.951 4.556 -0.001 0.000 0.232 74 H C 1.749 177.027 175.328 -0.084 0.000 1.313 74 H CA -0.159 55.809 56.048 -0.133 0.000 1.011 74 H CB -0.053 29.580 29.762 -0.216 0.000 2.105 74 H HN 0.389 nan 8.280 nan 0.000 0.580 75 I N 0.095 120.667 120.570 0.004 0.000 2.339 75 I HA -0.071 4.098 4.170 -0.001 0.000 0.245 75 I C 2.515 178.571 176.117 -0.103 0.000 1.096 75 I CA 0.985 62.213 61.300 -0.119 0.000 1.408 75 I CB 0.085 38.058 38.000 -0.045 0.000 1.092 75 I HN 0.219 nan 8.210 nan 0.000 0.423 76 A N 0.625 123.458 122.820 0.021 0.000 2.019 76 A HA -0.175 4.144 4.320 -0.001 0.000 0.219 76 A C 2.324 179.964 177.584 0.094 0.000 1.164 76 A CA 1.953 54.014 52.037 0.041 0.000 0.644 76 A CB -0.628 18.379 19.000 0.013 0.000 0.805 76 A HN 0.515 nan 8.150 nan 0.000 0.449 77 S N -2.055 113.745 115.700 0.166 0.000 2.575 77 S HA 0.446 4.916 4.470 -0.001 0.000 0.215 77 S C 1.101 175.842 174.600 0.235 0.000 0.966 77 S CA 1.032 59.410 58.200 0.297 0.000 0.911 77 S CB -0.155 63.343 63.200 0.496 0.000 0.780 77 S HN 1.954 nan 8.310 nan 0.000 0.514 78 A N 1.208 124.049 122.820 0.035 0.000 2.847 78 A HA -0.213 4.107 4.320 -0.001 0.000 0.263 78 A C 0.779 178.322 177.584 -0.069 0.000 1.391 78 A CA 1.015 52.957 52.037 -0.158 0.000 0.866 78 A CB -2.506 16.520 19.000 0.043 0.000 1.057 78 A HN 0.704 nan 8.150 nan 0.000 0.673 79 D N -2.079 118.371 120.400 0.083 0.000 2.981 79 D HA -0.150 4.490 4.640 -0.001 0.000 0.223 79 D C -0.054 176.312 176.300 0.109 0.000 1.151 79 D CA 2.006 56.111 54.000 0.175 0.000 0.827 79 D CB -1.142 39.683 40.800 0.043 0.000 1.101 79 D HN 0.918 nan 8.370 nan 0.000 0.426 80 K N -0.059 120.371 120.400 0.049 0.000 2.253 80 K HA 0.307 4.626 4.320 -0.001 0.000 0.277 80 K C 1.579 177.865 176.600 -0.524 0.000 1.053 80 K CA 0.223 56.364 56.287 -0.243 0.000 0.892 80 K CB 1.055 33.334 32.500 -0.369 0.000 1.102 80 K HN 0.106 nan 8.250 nan 0.000 0.469 81 S N 1.057 116.219 115.700 -0.897 0.000 2.400 81 S HA -0.185 4.285 4.470 -0.001 0.000 0.232 81 S C 1.832 175.924 174.600 -0.847 0.000 1.025 81 S CA 1.847 59.060 58.200 -1.644 0.000 0.993 81 S CB -0.579 61.998 63.200 -1.038 0.000 0.808 81 S HN 0.723 nan 8.310 nan 0.000 0.478 82 T N -2.031 112.235 114.554 -0.482 0.000 3.051 82 T HA 0.130 4.479 4.350 -0.001 0.000 0.269 82 T C 0.749 175.562 174.700 0.187 0.000 1.127 82 T CA 0.365 62.357 62.100 -0.180 0.000 1.107 82 T CB -0.527 68.219 68.868 -0.204 0.000 0.898 82 T HN 0.374 nan 8.240 nan 0.000 0.517 83 F N -0.221 119.696 119.950 -0.056 0.000 2.654 83 F HA 0.482 5.009 4.527 -0.000 0.000 0.303 83 F C 0.831 176.790 175.800 0.264 0.000 1.099 83 F CA -2.535 55.525 58.000 0.100 0.000 1.270 83 F CB -0.623 38.439 39.000 0.103 0.000 1.024 83 F HN 0.068 nan 8.300 nan 0.000 0.548 84 F N 1.068 121.165 119.950 0.246 0.000 2.408 84 F HA -0.118 4.408 4.527 -0.001 0.000 0.300 84 F C 1.847 177.796 175.800 0.248 0.000 1.090 84 F CA 0.639 58.777 58.000 0.229 0.000 1.427 84 F CB -1.009 38.091 39.000 0.167 0.000 1.070 84 F HN 0.087 nan 8.300 nan 0.000 0.549 85 E N 0.174 120.622 120.200 0.414 0.000 2.209 85 E HA -0.175 4.175 4.350 -0.001 0.000 0.196 85 E C 2.269 179.139 176.600 0.450 0.000 0.993 85 E CA 0.641 57.253 56.400 0.353 0.000 0.819 85 E CB -0.449 29.424 29.700 0.288 0.000 0.745 85 E HN 0.357 nan 8.360 nan 0.000 0.477 86 L N 0.885 122.329 121.223 0.368 0.000 2.362 86 L HA -0.143 4.197 4.340 -0.001 0.000 0.219 86 L C 0.978 178.023 176.870 0.292 0.000 1.134 86 L CA 0.700 55.679 54.840 0.232 0.000 0.807 86 L CB -0.185 41.905 42.059 0.052 0.000 0.927 86 L HN 0.106 nan 8.230 nan 0.000 0.447 87 D N -0.522 120.071 120.400 0.322 0.000 2.355 87 D HA -0.015 4.624 4.640 -0.001 0.000 0.218 87 D C 0.742 177.193 176.300 0.253 0.000 1.004 87 D CA 0.271 54.405 54.000 0.224 0.000 0.880 87 D CB 0.080 40.941 40.800 0.102 0.000 0.911 87 D HN 0.422 nan 8.370 nan 0.000 0.528 88 Q N 0.585 120.603 119.800 0.364 0.000 2.395 88 Q HA 0.202 4.541 4.340 -0.001 0.000 0.271 88 Q C -0.115 176.100 176.000 0.358 0.000 1.026 88 Q CA 0.555 56.509 55.803 0.253 0.000 0.900 88 Q CB 0.612 29.432 28.738 0.136 0.000 1.266 88 Q HN -0.115 nan 8.270 nan 0.000 0.430 89 Q N 0.996 120.902 119.800 0.176 0.000 2.313 89 Q HA 0.337 4.676 4.340 -0.001 0.000 0.255 89 Q C -1.733 174.295 176.000 0.046 0.000 0.944 89 Q CA -0.262 55.671 55.803 0.216 0.000 0.881 89 Q CB 1.810 30.710 28.738 0.270 0.000 1.375 89 Q HN 0.743 nan 8.270 nan 0.000 0.422 90 T N 0.289 114.834 114.554 -0.016 0.000 2.816 90 T HA 0.617 4.967 4.350 -0.001 0.000 0.299 90 T C -2.277 172.386 174.700 -0.062 0.000 1.230 90 T CA -1.713 60.346 62.100 -0.069 0.000 1.007 90 T CB 1.461 70.265 68.868 -0.106 0.000 1.289 90 T HN 0.270 nan 8.240 nan 0.000 0.508 91 P HA -0.001 nan 4.420 nan 0.000 0.219 91 P C 1.252 178.531 177.300 -0.036 0.000 1.146 91 P CA 1.348 64.394 63.100 -0.091 0.000 0.808 91 P CB -0.025 31.601 31.700 -0.122 0.000 0.779 92 T N -5.388 109.129 114.554 -0.062 0.000 3.044 92 T HA 0.223 4.572 4.350 -0.001 0.000 0.260 92 T C 1.662 176.294 174.700 -0.114 0.000 1.019 92 T CA -0.323 61.741 62.100 -0.059 0.000 0.921 92 T CB -0.136 68.693 68.868 -0.065 0.000 1.053 92 T HN -0.160 nan 8.240 nan 0.000 0.533 93 R N 0.873 121.244 120.500 -0.216 0.000 2.091 93 R HA 0.081 4.421 4.340 -0.001 0.000 0.238 93 R C -0.296 175.663 176.300 -0.568 0.000 1.136 93 R CA 1.009 56.800 56.100 -0.516 0.000 0.959 93 R CB -0.319 29.487 30.300 -0.824 0.000 0.856 93 R HN 0.623 nan 8.270 nan 0.000 0.437 94 W N -0.235 121.095 121.300 0.051 0.000 2.639 94 W HA 0.369 5.028 4.660 -0.001 0.000 0.347 94 W C -0.390 176.158 176.519 0.049 0.000 1.067 94 W CA -1.509 55.868 57.345 0.054 0.000 1.218 94 W CB 0.661 30.170 29.460 0.081 0.000 1.393 94 W HN -0.091 nan 8.180 nan 0.000 0.557 95 N N 2.353 121.245 118.700 0.320 0.000 2.442 95 N HA 0.120 4.860 4.740 -0.001 0.000 0.265 95 N C -0.937 174.678 175.510 0.176 0.000 1.138 95 N CA 0.116 53.276 53.050 0.182 0.000 0.956 95 N CB 0.426 38.990 38.487 0.129 0.000 1.067 95 N HN 0.277 nan 8.380 nan 0.000 0.474 96 K N 3.184 123.670 120.400 0.144 0.000 2.185 96 K HA 0.366 4.686 4.320 -0.001 0.000 0.269 96 K C -0.441 176.218 176.600 0.098 0.000 0.987 96 K CA -0.605 55.764 56.287 0.137 0.000 0.865 96 K CB 1.442 34.029 32.500 0.145 0.000 1.090 96 K HN 0.402 nan 8.250 nan 0.000 0.450 97 L N 2.905 124.184 121.223 0.094 0.000 2.326 97 L HA 0.205 4.544 4.340 -0.001 0.000 0.278 97 L C 0.061 176.969 176.870 0.063 0.000 1.092 97 L CA -0.779 54.101 54.840 0.066 0.000 0.810 97 L CB 0.520 42.614 42.059 0.057 0.000 1.153 97 L HN 0.531 nan 8.230 nan 0.000 0.439 98 N N 5.039 123.765 118.700 0.043 0.000 2.411 98 N HA 0.470 5.209 4.740 -0.001 0.000 0.259 98 N C -0.728 174.796 175.510 0.023 0.000 1.103 98 N CA 0.031 53.104 53.050 0.038 0.000 0.954 98 N CB 1.222 39.725 38.487 0.028 0.000 1.085 98 N HN 0.405 nan 8.380 nan 0.000 0.485 99 L N 1.201 122.440 121.223 0.028 0.000 2.350 99 L HA 0.491 4.831 4.340 -0.001 0.000 0.260 99 L C 0.305 177.179 176.870 0.006 0.000 1.015 99 L CA -0.949 53.893 54.840 0.004 0.000 0.821 99 L CB 2.209 44.271 42.059 0.005 0.000 1.370 99 L HN 0.180 nan 8.230 nan 0.000 0.416 100 K N 0.197 120.590 120.400 -0.012 0.000 2.098 100 K HA 0.445 4.765 4.320 -0.001 0.000 0.261 100 K C -0.067 176.521 176.600 -0.020 0.000 0.987 100 K CA -0.619 55.661 56.287 -0.011 0.000 0.916 100 K CB 1.549 34.038 32.500 -0.017 0.000 1.039 100 K HN 0.692 nan 8.250 nan 0.000 0.455 101 T N -1.289 113.251 114.554 -0.023 0.000 2.698 101 T HA 0.505 4.854 4.350 -0.001 0.000 0.295 101 T C 0.837 175.515 174.700 -0.037 0.000 1.007 101 T CA -0.040 62.033 62.100 -0.046 0.000 0.980 101 T CB 0.752 69.590 68.868 -0.050 0.000 1.036 101 T HN 0.866 nan 8.240 nan 0.000 0.526 102 G N 0.760 109.534 108.800 -0.043 0.000 2.615 102 G HA2 -0.063 3.897 3.960 -0.001 0.000 0.218 102 G HA3 -0.063 3.897 3.960 -0.001 0.000 0.218 102 G C -2.987 171.913 174.900 0.001 0.000 1.339 102 G CA -0.740 44.349 45.100 -0.018 0.000 0.884 102 G HN 0.869 nan 8.290 nan 0.000 0.559 103 P HA 0.176 nan 4.420 nan 0.000 0.260 103 P C -0.215 177.079 177.300 -0.010 0.000 1.185 103 P CA 0.488 63.600 63.100 0.020 0.000 0.763 103 P CB 0.232 31.938 31.700 0.009 0.000 0.776 104 N N 1.193 119.895 118.700 0.004 0.000 2.357 104 N HA 0.368 5.107 4.740 -0.001 0.000 0.284 104 N C -1.074 174.320 175.510 -0.194 0.000 1.236 104 N CA -0.560 52.403 53.050 -0.144 0.000 0.774 104 N CB 1.970 40.314 38.487 -0.240 0.000 1.534 104 N HN 0.146 nan 8.380 nan 0.000 0.478 105 S N 0.815 116.297 115.700 -0.364 0.000 2.472 105 S HA 0.619 5.088 4.470 -0.001 0.000 0.303 105 S C -1.078 173.189 174.600 -0.555 0.000 1.099 105 S CA -0.502 57.525 58.200 -0.288 0.000 1.077 105 S CB 0.604 63.690 63.200 -0.190 0.000 1.031 105 S HN 0.307 nan 8.310 nan 0.000 0.487 106 F N 1.291 121.164 119.950 -0.128 0.000 2.477 106 F HA 0.415 4.942 4.527 -0.000 0.000 0.335 106 F C 0.538 176.281 175.800 -0.095 0.000 1.130 106 F CA -0.552 57.389 58.000 -0.098 0.000 0.948 106 F CB 1.885 40.799 39.000 -0.142 0.000 1.154 106 F HN 0.304 nan 8.300 nan 0.000 0.439 107 T N 2.602 117.143 114.554 -0.021 0.000 2.786 107 T HA 0.293 4.643 4.350 -0.001 0.000 0.283 107 T C -1.036 173.580 174.700 -0.139 0.000 0.992 107 T CA -0.538 61.504 62.100 -0.097 0.000 0.954 107 T CB 0.434 69.219 68.868 -0.139 0.000 0.934 107 T HN 0.331 nan 8.240 nan 0.000 0.440 108 W N 2.815 123.922 121.300 -0.323 0.000 2.438 108 W HA 0.542 5.201 4.660 -0.001 0.000 0.324 108 W C 0.331 176.553 176.519 -0.495 0.000 1.119 108 W CA -0.864 56.245 57.345 -0.394 0.000 1.221 108 W CB 0.845 30.041 29.460 -0.440 0.000 1.253 108 W HN 0.103 nan 8.180 nan 0.000 0.555 109 K N 4.044 124.188 120.400 -0.428 0.000 2.307 109 K HA 0.488 4.808 4.320 -0.001 0.000 0.263 109 K C -0.900 175.484 176.600 -0.359 0.000 0.973 109 K CA -0.715 55.291 56.287 -0.469 0.000 0.846 109 K CB 1.174 33.260 32.500 -0.690 0.000 1.100 109 K HN 0.445 nan 8.250 nan 0.000 0.438 110 L N 2.370 123.475 121.223 -0.197 0.000 2.296 110 L HA 0.346 4.686 4.340 -0.001 0.000 0.286 110 L C 1.460 178.323 176.870 -0.013 0.000 1.023 110 L CA -0.527 54.259 54.840 -0.090 0.000 0.812 110 L CB 1.523 43.499 42.059 -0.139 0.000 1.223 110 L HN 0.695 nan 8.230 nan 0.000 0.421 111 T N -1.488 113.115 114.554 0.082 0.000 3.065 111 T HA 0.326 4.676 4.350 -0.001 0.000 0.252 111 T C 0.522 175.251 174.700 0.049 0.000 1.099 111 T CA 0.250 62.403 62.100 0.088 0.000 1.063 111 T CB 0.383 69.345 68.868 0.157 0.000 0.948 111 T HN 0.572 nan 8.240 nan 0.000 0.506 112 A N 1.354 124.201 122.820 0.044 0.000 2.442 112 A HA 0.668 4.988 4.320 -0.001 0.000 0.284 112 A C -0.443 176.979 177.584 -0.270 0.000 1.058 112 A CA -1.050 50.916 52.037 -0.118 0.000 0.738 112 A CB 0.962 19.945 19.000 -0.029 0.000 1.242 112 A HN 0.310 nan 8.150 nan 0.000 0.421 113 R N 3.197 123.558 120.500 -0.231 0.000 3.266 113 R HA 0.225 4.564 4.340 -0.001 0.000 0.224 113 R C -0.519 175.726 176.300 -0.092 0.000 1.525 113 R CA -0.333 55.715 56.100 -0.088 0.000 1.364 113 R CB -0.213 30.066 30.300 -0.035 0.000 1.276 113 R HN 0.684 nan 8.270 nan 0.000 0.660 114 H N 0.308 119.535 119.070 0.261 0.000 2.629 114 H HA -0.006 4.550 4.556 -0.001 0.000 0.357 114 H C 0.577 175.988 175.328 0.137 0.000 1.121 114 H CA -0.209 55.914 56.048 0.125 0.000 1.406 114 H CB 1.224 30.959 29.762 -0.045 0.000 1.456 114 H HN 0.307 nan 8.280 nan 0.000 0.579 115 S N 2.015 117.823 115.700 0.181 0.000 2.626 115 S HA -0.010 4.459 4.470 -0.001 0.000 0.303 115 S C -0.139 174.506 174.600 0.076 0.000 1.256 115 S CA -0.065 58.200 58.200 0.108 0.000 1.069 115 S CB -0.182 63.054 63.200 0.060 0.000 0.807 115 S HN 0.604 nan 8.310 nan 0.000 0.500 116 T N 5.491 120.098 114.554 0.089 0.000 2.807 116 T HA 0.337 4.686 4.350 -0.001 0.000 0.279 116 T C 1.214 175.888 174.700 -0.044 0.000 0.993 116 T CA -0.659 61.455 62.100 0.024 0.000 0.970 116 T CB 1.707 70.648 68.868 0.122 0.000 0.950 116 T HN 0.681 nan 8.240 nan 0.000 0.441 117 T N 2.310 116.789 114.554 -0.126 0.000 2.814 117 T HA 0.135 4.484 4.350 -0.001 0.000 0.254 117 T C 0.903 175.542 174.700 -0.101 0.000 1.037 117 T CA 0.684 62.726 62.100 -0.096 0.000 1.143 117 T CB 0.068 68.871 68.868 -0.109 0.000 0.866 117 T HN 0.799 nan 8.240 nan 0.000 0.431 118 S N -1.234 114.338 115.700 -0.215 0.000 2.615 118 S HA 0.571 5.040 4.470 -0.001 0.000 0.268 118 S C -2.512 171.853 174.600 -0.391 0.000 1.146 118 S CA -1.306 56.789 58.200 -0.175 0.000 0.818 118 S CB 0.766 63.926 63.200 -0.067 0.000 1.111 118 S HN 0.391 nan 8.310 nan 0.000 0.465 119 W N 0.492 121.767 121.300 -0.042 0.000 2.683 119 W HA 0.767 5.427 4.660 0.000 0.000 0.329 119 W C 0.192 176.570 176.519 -0.234 0.000 1.037 119 W CA -0.563 56.661 57.345 -0.202 0.000 1.232 119 W CB 1.866 31.106 29.460 -0.367 0.000 1.390 119 W HN 0.650 nan 8.180 nan 0.000 0.465 120 R N 1.606 121.984 120.500 -0.204 0.000 2.771 120 R HA 0.612 4.951 4.340 -0.001 0.000 0.274 120 R C -1.801 174.052 176.300 -0.746 0.000 0.987 120 R CA -1.355 54.512 56.100 -0.388 0.000 0.908 120 R CB 2.503 32.595 30.300 -0.346 0.000 1.213 120 R HN 0.420 nan 8.270 nan 0.000 0.468 121 Y N 1.259 121.154 120.300 -0.675 0.000 2.329 121 Y HA 0.421 4.971 4.550 0.001 0.000 0.328 121 Y C -0.745 174.574 175.900 -0.969 0.000 0.992 121 Y CA -0.612 57.008 58.100 -0.799 0.000 1.151 121 Y CB 1.191 38.873 38.460 -1.296 0.000 1.150 121 Y HN 0.378 nan 8.280 nan 0.000 0.450 122 F N 3.751 123.598 119.950 -0.170 0.000 2.470 122 F HA 0.693 5.220 4.527 -0.000 0.000 0.329 122 F C -0.152 175.881 175.800 0.387 0.000 1.072 122 F CA -1.053 56.996 58.000 0.082 0.000 0.989 122 F CB 1.730 40.701 39.000 -0.048 0.000 1.193 122 F HN 0.303 nan 8.300 nan 0.000 0.481 123 I N 0.556 121.547 120.570 0.703 0.000 2.828 123 I HA 0.382 4.552 4.170 -0.001 0.000 0.302 123 I C -0.356 175.997 176.117 0.394 0.000 1.101 123 I CA -0.640 60.970 61.300 0.516 0.000 1.031 123 I CB 2.196 40.345 38.000 0.250 0.000 1.231 123 I HN 0.747 nan 8.210 nan 0.000 0.427 124 T N 2.829 117.404 114.554 0.036 0.000 2.855 124 T HA 0.126 4.475 4.350 -0.001 0.000 0.322 124 T C 0.118 174.806 174.700 -0.020 0.000 1.088 124 T CA -0.425 61.470 62.100 -0.342 0.000 1.104 124 T CB 0.210 68.356 68.868 -1.203 0.000 0.996 124 T HN 0.499 nan 8.240 nan 0.000 0.549 125 K N 2.644 123.083 120.400 0.064 0.000 2.319 125 K HA 0.118 4.438 4.320 -0.001 0.000 0.265 125 K C -1.572 175.229 176.600 0.334 0.000 1.000 125 K CA -1.634 54.764 56.287 0.184 0.000 0.943 125 K CB 0.148 32.758 32.500 0.183 0.000 0.950 125 K HN 0.336 nan 8.250 nan 0.000 0.485 126 P HA -0.186 nan 4.420 nan 0.000 0.216 126 P C -0.011 177.497 177.300 0.348 0.000 1.154 126 P CA 1.441 64.733 63.100 0.319 0.000 0.865 126 P CB 0.232 32.034 31.700 0.170 0.000 0.789 127 N N -1.068 117.787 118.700 0.258 0.000 2.610 127 N HA 0.041 4.780 4.740 -0.001 0.000 0.309 127 N C -0.115 175.484 175.510 0.148 0.000 1.536 127 N CA -0.397 52.751 53.050 0.163 0.000 0.954 127 N CB 0.078 38.615 38.487 0.085 0.000 1.310 127 N HN 0.260 nan 8.380 nan 0.000 0.502 128 W N 0.682 121.989 121.300 0.012 0.000 2.123 128 W HA 0.244 4.903 4.660 -0.002 0.000 0.351 128 W C -0.197 176.291 176.519 -0.051 0.000 1.292 128 W CA -0.082 57.245 57.345 -0.029 0.000 1.263 128 W CB 0.134 29.560 29.460 -0.057 0.000 1.165 128 W HN 0.011 nan 8.180 nan 0.000 0.590 129 D N 2.009 122.322 120.400 -0.144 0.000 2.428 129 D HA 0.374 5.014 4.640 -0.001 0.000 0.221 129 D C 0.905 176.869 176.300 -0.561 0.000 1.123 129 D CA -0.255 53.538 54.000 -0.345 0.000 0.869 129 D CB 0.987 41.711 40.800 -0.127 0.000 1.032 129 D HN 0.435 nan 8.370 nan 0.000 0.506 130 A N 2.655 124.836 122.820 -1.065 0.000 2.239 130 A HA -0.012 4.308 4.320 -0.001 0.000 0.209 130 A C 1.743 179.121 177.584 -0.343 0.000 1.171 130 A CA 0.412 51.844 52.037 -1.008 0.000 0.768 130 A CB 0.119 18.492 19.000 -1.045 0.000 0.790 130 A HN 0.409 nan 8.150 nan 0.000 0.478 131 S N -0.393 115.155 115.700 -0.253 0.000 2.540 131 S HA 0.144 4.614 4.470 -0.001 0.000 0.218 131 S C 0.400 174.960 174.600 -0.067 0.000 0.977 131 S CA -0.067 58.054 58.200 -0.131 0.000 0.918 131 S CB 0.103 63.226 63.200 -0.128 0.000 0.806 131 S HN 0.583 nan 8.310 nan 0.000 0.496 132 Q N 1.056 120.831 119.800 -0.042 0.000 2.399 132 Q HA 0.478 4.817 4.340 -0.001 0.000 0.276 132 Q C -2.915 173.116 176.000 0.053 0.000 1.098 132 Q CA -2.630 53.172 55.803 -0.001 0.000 0.827 132 Q CB 0.460 29.195 28.738 -0.005 0.000 1.386 132 Q HN -0.014 nan 8.270 nan 0.000 0.443 133 P HA 0.026 nan 4.420 nan 0.000 0.268 133 P C -0.412 176.934 177.300 0.076 0.000 1.208 133 P CA 0.074 63.200 63.100 0.043 0.000 0.777 133 P CB 0.442 32.110 31.700 -0.052 0.000 0.875 134 L N 2.056 123.346 121.223 0.111 0.000 2.410 134 L HA 0.283 4.623 4.340 -0.001 0.000 0.273 134 L C 1.141 178.091 176.870 0.133 0.000 1.152 134 L CA 0.374 55.296 54.840 0.137 0.000 0.855 134 L CB 0.031 42.211 42.059 0.202 0.000 1.129 134 L HN 0.517 nan 8.230 nan 0.000 0.463 135 T N -0.939 113.706 114.554 0.152 0.000 2.831 135 T HA 0.395 4.744 4.350 -0.001 0.000 0.287 135 T C 0.874 175.732 174.700 0.264 0.000 1.070 135 T CA -0.952 61.242 62.100 0.155 0.000 1.010 135 T CB 1.470 70.386 68.868 0.081 0.000 1.264 135 T HN 0.446 nan 8.240 nan 0.000 0.532 136 R N -0.049 120.572 120.500 0.202 0.000 2.152 136 R HA 0.067 4.406 4.340 -0.001 0.000 0.232 136 R C 2.537 178.948 176.300 0.185 0.000 1.117 136 R CA 1.332 57.549 56.100 0.195 0.000 0.981 136 R CB -0.753 29.542 30.300 -0.009 0.000 0.870 136 R HN 0.770 nan 8.270 nan 0.000 0.451 137 A N 0.202 123.096 122.820 0.123 0.000 2.121 137 A HA -0.087 4.232 4.320 -0.001 0.000 0.218 137 A C 1.932 179.581 177.584 0.108 0.000 1.154 137 A CA 1.328 53.426 52.037 0.102 0.000 0.679 137 A CB -0.174 18.867 19.000 0.069 0.000 0.795 137 A HN 0.211 nan 8.150 nan 0.000 0.458 138 S N -1.018 114.733 115.700 0.085 0.000 2.453 138 S HA 0.159 4.628 4.470 -0.001 0.000 0.231 138 S C 0.105 174.581 174.600 -0.207 0.000 1.005 138 S CA 0.379 58.554 58.200 -0.043 0.000 0.949 138 S CB -0.227 62.837 63.200 -0.226 0.000 0.774 138 S HN 0.458 nan 8.310 nan 0.000 0.510 139 F N 1.663 121.675 119.950 0.103 0.000 2.470 139 F HA 0.396 4.922 4.527 -0.002 0.000 0.329 139 F C 0.303 176.185 175.800 0.138 0.000 1.072 139 F CA -1.778 56.288 58.000 0.109 0.000 0.989 139 F CB 0.627 39.700 39.000 0.122 0.000 1.193 139 F HN -0.148 nan 8.300 nan 0.000 0.481 140 D N 2.376 123.015 120.400 0.400 0.000 2.325 140 D HA 0.127 4.767 4.640 -0.001 0.000 0.251 140 D C 0.632 177.179 176.300 0.411 0.000 1.196 140 D CA 0.195 54.381 54.000 0.310 0.000 0.866 140 D CB 0.872 41.830 40.800 0.263 0.000 1.101 140 D HN 0.516 nan 8.370 nan 0.000 0.476 141 L N 2.758 124.162 121.223 0.301 0.000 2.610 141 L HA 0.031 4.371 4.340 -0.001 0.000 0.232 141 L C 0.876 177.975 176.870 0.382 0.000 1.149 141 L CA 0.453 55.478 54.840 0.309 0.000 0.872 141 L CB -0.123 41.989 42.059 0.089 0.000 0.992 141 L HN 0.270 nan 8.230 nan 0.000 0.447 142 T N 2.662 117.378 114.554 0.270 0.000 2.733 142 T HA 0.277 4.626 4.350 -0.001 0.000 0.294 142 T C -2.216 172.525 174.700 0.069 0.000 0.956 142 T CA -1.179 61.005 62.100 0.140 0.000 0.987 142 T CB 1.314 70.235 68.868 0.090 0.000 0.920 142 T HN -0.037 nan 8.240 nan 0.000 0.470 143 P HA 0.121 nan 4.420 nan 0.000 0.272 143 P C 0.698 177.853 177.300 -0.243 0.000 1.223 143 P CA -0.534 62.202 63.100 -0.607 0.000 0.784 143 P CB 0.544 31.528 31.700 -1.192 0.000 0.923 144 F N 0.336 120.191 119.950 -0.157 0.000 2.407 144 F HA 0.102 4.629 4.527 0.000 0.000 0.299 144 F C 0.877 176.610 175.800 -0.112 0.000 1.097 144 F CA -0.581 57.367 58.000 -0.086 0.000 1.422 144 F CB -0.833 38.148 39.000 -0.031 0.000 1.067 144 F HN 0.327 nan 8.300 nan 0.000 0.539 145 c N -0.301 118.051 118.600 -0.413 0.000 3.170 145 c HA 0.765 5.335 4.570 -0.001 0.000 0.319 145 c C -1.055 172.782 174.090 -0.422 0.000 1.260 145 c CA -0.939 55.182 56.329 -0.348 0.000 1.374 145 c CB 1.025 43.406 42.510 -0.216 0.000 1.739 145 c HN 0.649 nan 8.230 nan 0.000 0.479 146 Q N 0.942 120.400 119.800 -0.571 0.000 2.309 146 Q HA 0.752 5.092 4.340 -0.001 0.000 0.273 146 Q C -2.202 173.412 176.000 -0.644 0.000 1.040 146 Q CA -0.342 55.201 55.803 -0.434 0.000 0.834 146 Q CB 1.767 30.324 28.738 -0.301 0.000 1.345 146 Q HN 0.754 nan 8.270 nan 0.000 0.414 147 F N 2.218 122.145 119.950 -0.038 0.000 2.518 147 F HA 0.514 5.040 4.527 -0.002 0.000 0.323 147 F C -0.192 175.662 175.800 0.089 0.000 1.129 147 F CA -0.886 57.142 58.000 0.046 0.000 0.920 147 F CB 1.836 40.882 39.000 0.076 0.000 1.160 147 F HN 0.403 nan 8.300 nan 0.000 0.440 148 N N 2.804 121.620 118.700 0.193 0.000 2.476 148 N HA 0.196 4.936 4.740 -0.001 0.000 0.257 148 N C -0.526 175.073 175.510 0.148 0.000 0.970 148 N CA -0.368 52.753 53.050 0.118 0.000 0.938 148 N CB 1.757 40.269 38.487 0.042 0.000 1.144 148 N HN 0.588 nan 8.380 nan 0.000 0.500 149 D N 0.555 121.044 120.400 0.148 0.000 2.360 149 D HA 0.119 4.759 4.640 -0.001 0.000 0.210 149 D C 1.215 177.569 176.300 0.090 0.000 1.047 149 D CA 0.210 54.302 54.000 0.154 0.000 0.854 149 D CB 0.105 41.034 40.800 0.215 0.000 0.936 149 D HN 0.805 nan 8.370 nan 0.000 0.514 150 G N 0.478 109.311 108.800 0.056 0.000 2.249 150 G HA2 -0.170 3.790 3.960 -0.001 0.000 0.273 150 G HA3 -0.170 3.790 3.960 -0.001 0.000 0.273 150 G C 1.168 176.087 174.900 0.031 0.000 1.036 150 G CA 0.588 45.709 45.100 0.035 0.000 0.824 150 G HN 0.815 nan 8.290 nan 0.000 0.504 151 G N -2.119 106.699 108.800 0.030 0.000 2.176 151 G HA2 0.185 4.144 3.960 -0.001 0.000 0.253 151 G HA3 0.185 4.144 3.960 -0.001 0.000 0.253 151 G C 0.926 175.857 174.900 0.052 0.000 0.979 151 G CA 1.093 46.210 45.100 0.028 0.000 0.641 151 G HN 2.306 nan 8.290 nan 0.000 0.530 152 A N 0.656 123.518 122.820 0.070 0.000 2.466 152 A HA 0.552 4.871 4.320 -0.001 0.000 0.238 152 A C 0.752 178.397 177.584 0.102 0.000 1.074 152 A CA 0.188 52.272 52.037 0.079 0.000 0.774 152 A CB 0.218 19.269 19.000 0.086 0.000 1.015 152 A HN 0.654 nan 8.150 nan 0.000 0.498 153 I N 3.579 124.200 120.570 0.084 0.000 2.396 153 I HA 0.227 4.397 4.170 -0.001 0.000 0.289 153 I C -1.558 174.613 176.117 0.089 0.000 1.056 153 I CA -1.807 59.547 61.300 0.090 0.000 1.365 153 I CB 0.367 38.400 38.000 0.055 0.000 1.407 153 I HN 0.523 nan 8.210 nan 0.000 0.509 154 P HA 0.351 nan 4.420 nan 0.000 0.276 154 P C -0.527 176.768 177.300 -0.007 0.000 1.252 154 P CA -0.467 62.681 63.100 0.081 0.000 0.802 154 P CB 1.233 33.041 31.700 0.180 0.000 1.035 155 A N 0.793 123.568 122.820 -0.074 0.000 2.280 155 A HA 0.462 4.782 4.320 -0.001 0.000 0.268 155 A C 1.592 179.103 177.584 -0.121 0.000 1.111 155 A CA 0.219 52.199 52.037 -0.094 0.000 0.814 155 A CB -0.580 18.348 19.000 -0.120 0.000 1.093 155 A HN 0.553 nan 8.150 nan 0.000 0.498 156 A N -1.192 121.562 122.820 -0.109 0.000 2.119 156 A HA 0.109 4.429 4.320 -0.001 0.000 0.217 156 A C 1.021 178.507 177.584 -0.163 0.000 1.153 156 A CA 1.625 53.593 52.037 -0.115 0.000 0.692 156 A CB -0.282 18.669 19.000 -0.082 0.000 0.799 156 A HN 0.783 nan 8.150 nan 0.000 0.458 157 Q N -0.284 119.402 119.800 -0.190 0.000 2.304 157 Q HA 0.571 4.910 4.340 -0.001 0.000 0.270 157 Q C -2.076 173.739 176.000 -0.309 0.000 1.035 157 Q CA -0.453 55.214 55.803 -0.227 0.000 0.781 157 Q CB 2.189 30.818 28.738 -0.180 0.000 1.261 157 Q HN 0.061 nan 8.270 nan 0.000 0.444 158 V N 3.082 122.746 119.914 -0.416 0.000 2.531 158 V HA 0.531 4.650 4.120 -0.001 0.000 0.301 158 V C -0.657 175.048 176.094 -0.648 0.000 1.034 158 V CA -0.530 61.376 62.300 -0.656 0.000 0.865 158 V CB 2.084 33.246 31.823 -1.102 0.000 0.995 158 V HN 0.861 nan 8.190 nan 0.000 0.424 159 T N 3.766 117.920 114.554 -0.666 0.000 2.824 159 T HA 0.601 4.951 4.350 -0.001 0.000 0.282 159 T C -0.842 173.417 174.700 -0.736 0.000 0.993 159 T CA -0.464 61.313 62.100 -0.537 0.000 0.967 159 T CB 0.869 69.555 68.868 -0.304 0.000 0.960 159 T HN 0.740 nan 8.240 nan 0.000 0.441 160 H N 1.271 120.182 119.070 -0.264 0.000 2.469 160 H HA 0.472 5.027 4.556 -0.001 0.000 0.342 160 H C -0.200 175.083 175.328 -0.076 0.000 1.115 160 H CA -0.823 55.007 56.048 -0.364 0.000 1.204 160 H CB 1.364 30.844 29.762 -0.470 0.000 1.492 160 H HN 0.374 nan 8.280 nan 0.000 0.499 161 Q N 2.390 122.262 119.800 0.119 0.000 2.333 161 Q HA 0.517 4.857 4.340 -0.001 0.000 0.265 161 Q C -1.077 175.088 176.000 0.277 0.000 0.989 161 Q CA -0.522 55.377 55.803 0.160 0.000 0.842 161 Q CB 1.635 30.422 28.738 0.082 0.000 1.262 161 Q HN 0.567 nan 8.270 nan 0.000 0.451 162 c N 1.443 120.231 118.600 0.314 0.000 3.236 162 c HA 0.462 5.032 4.570 -0.001 0.000 0.312 162 c C -0.571 173.701 174.090 0.303 0.000 1.374 162 c CA -1.089 55.435 56.329 0.325 0.000 1.455 162 c CB 2.037 44.767 42.510 0.366 0.000 1.834 162 c HN 0.758 nan 8.230 nan 0.000 0.460 163 N N 1.045 119.888 118.700 0.238 0.000 2.422 163 N HA 0.531 5.270 4.740 -0.001 0.000 0.266 163 N C -0.610 174.886 175.510 -0.023 0.000 1.007 163 N CA -0.173 52.944 53.050 0.111 0.000 0.941 163 N CB 0.491 39.014 38.487 0.060 0.000 1.115 163 N HN 0.506 nan 8.380 nan 0.000 0.492 164 I N 3.408 123.891 120.570 -0.145 0.000 2.556 164 I HA 0.103 4.272 4.170 -0.001 0.000 0.284 164 I C -1.778 174.131 176.117 -0.346 0.000 1.114 164 I CA -1.553 59.446 61.300 -0.503 0.000 1.418 164 I CB 0.584 38.425 38.000 -0.264 0.000 1.394 164 I HN 0.250 nan 8.210 nan 0.000 0.552 165 P HA -0.093 nan 4.420 nan 0.000 0.261 165 P C 0.196 177.410 177.300 -0.142 0.000 1.173 165 P CA 0.237 63.214 63.100 -0.205 0.000 0.760 165 P CB 0.731 32.319 31.700 -0.186 0.000 0.783 166 A N 4.171 126.944 122.820 -0.079 0.000 2.070 166 A HA -0.176 4.143 4.320 -0.001 0.000 0.220 166 A C 1.512 179.076 177.584 -0.034 0.000 1.159 166 A CA 1.714 53.721 52.037 -0.048 0.000 0.656 166 A CB -0.822 18.162 19.000 -0.025 0.000 0.800 166 A HN 0.608 nan 8.150 nan 0.000 0.453 167 D N -0.950 119.428 120.400 -0.036 0.000 2.340 167 D HA -0.013 4.627 4.640 -0.001 0.000 0.220 167 D C 0.292 176.587 176.300 -0.010 0.000 1.039 167 D CA -0.004 53.989 54.000 -0.010 0.000 0.866 167 D CB -0.124 40.678 40.800 0.004 0.000 0.913 167 D HN 0.088 nan 8.370 nan 0.000 0.523 168 R N 0.780 121.240 120.500 -0.067 0.000 2.312 168 R HA 0.530 4.870 4.340 -0.001 0.000 0.311 168 R C 0.101 176.422 176.300 0.035 0.000 1.004 168 R CA -0.360 55.679 56.100 -0.103 0.000 0.902 168 R CB 1.298 31.340 30.300 -0.430 0.000 1.073 168 R HN 0.239 nan 8.270 nan 0.000 0.457 169 S N -0.219 115.604 115.700 0.204 0.000 2.588 169 S HA 0.804 5.274 4.470 -0.001 0.000 0.275 169 S C 0.271 175.032 174.600 0.268 0.000 1.130 169 S CA -0.056 58.255 58.200 0.185 0.000 0.855 169 S CB 2.390 65.656 63.200 0.110 0.000 1.116 169 S HN 0.936 nan 8.310 nan 0.000 0.472 170 G N 1.404 110.317 108.800 0.189 0.000 2.562 170 G HA2 -0.129 3.830 3.960 -0.001 0.000 0.250 170 G HA3 -0.129 3.830 3.960 -0.001 0.000 0.250 170 G C 0.084 175.094 174.900 0.183 0.000 1.269 170 G CA -0.169 45.018 45.100 0.145 0.000 0.919 170 G HN 1.969 nan 8.290 nan 0.000 0.574 171 S N 0.971 116.727 115.700 0.094 0.000 2.498 171 S HA 0.519 4.989 4.470 -0.001 0.000 0.281 171 S C 0.109 174.778 174.600 0.114 0.000 1.265 171 S CA 0.321 58.607 58.200 0.144 0.000 1.071 171 S CB -0.288 62.983 63.200 0.119 0.000 0.894 171 S HN 0.755 nan 8.310 nan 0.000 0.491 172 H N 1.896 121.177 119.070 0.352 0.000 2.990 172 H HA 0.499 5.055 4.556 -0.001 0.000 0.343 172 H C -1.242 174.046 175.328 -0.067 0.000 1.270 172 H CA -0.568 55.539 56.048 0.099 0.000 1.118 172 H CB 1.805 31.574 29.762 0.012 0.000 1.861 172 H HN 0.417 nan 8.280 nan 0.000 0.544 173 V N 2.720 122.483 119.914 -0.253 0.000 2.531 173 V HA 0.332 4.452 4.120 -0.001 0.000 0.301 173 V C 0.166 176.353 176.094 0.155 0.000 1.034 173 V CA -0.555 61.705 62.300 -0.067 0.000 0.865 173 V CB 1.786 33.490 31.823 -0.199 0.000 0.995 173 V HN 0.436 nan 8.190 nan 0.000 0.424 174 I N 5.214 125.938 120.570 0.257 0.000 2.331 174 I HA 0.380 4.550 4.170 -0.001 0.000 0.292 174 I C -0.618 175.679 176.117 0.299 0.000 0.998 174 I CA -0.568 60.954 61.300 0.371 0.000 1.267 174 I CB 1.655 39.914 38.000 0.432 0.000 1.386 174 I HN 0.418 nan 8.210 nan 0.000 0.476 175 L N 7.635 129.011 121.223 0.256 0.000 2.276 175 L HA 0.643 4.982 4.340 -0.001 0.000 0.286 175 L C -0.054 176.843 176.870 0.047 0.000 1.024 175 L CA -0.083 54.784 54.840 0.045 0.000 0.826 175 L CB 1.019 42.853 42.059 -0.374 0.000 1.211 175 L HN 0.646 nan 8.230 nan 0.000 0.422 176 A N 5.354 128.182 122.820 0.013 0.000 2.274 176 A HA 0.746 5.066 4.320 -0.001 0.000 0.309 176 A C -0.927 176.698 177.584 0.069 0.000 1.226 176 A CA -0.460 51.509 52.037 -0.114 0.000 0.853 176 A CB 0.800 19.788 19.000 -0.020 0.000 1.146 176 A HN 0.515 nan 8.150 nan 0.000 0.518 177 V N 2.346 122.252 119.914 -0.014 0.000 2.656 177 V HA 0.502 4.621 4.120 -0.001 0.000 0.307 177 V C -1.089 174.991 176.094 -0.024 0.000 1.051 177 V CA -0.489 61.757 62.300 -0.090 0.000 0.893 177 V CB 1.837 33.540 31.823 -0.201 0.000 0.999 177 V HN 0.940 nan 8.190 nan 0.000 0.426 178 W N 4.150 125.234 121.300 -0.360 0.000 2.424 178 W HA 0.641 5.301 4.660 0.000 0.000 0.318 178 W C -1.042 175.168 176.519 -0.515 0.000 1.016 178 W CA -1.446 55.490 57.345 -0.681 0.000 1.268 178 W CB 1.162 30.056 29.460 -0.943 0.000 1.297 178 W HN 0.567 nan 8.180 nan 0.000 0.428 179 D N 5.444 125.621 120.400 -0.371 0.000 2.232 179 D HA 0.268 4.907 4.640 -0.001 0.000 0.242 179 D C 0.093 176.099 176.300 -0.489 0.000 1.093 179 D CA -0.083 53.686 54.000 -0.385 0.000 0.845 179 D CB 1.221 41.888 40.800 -0.222 0.000 1.124 179 D HN 0.043 nan 8.370 nan 0.000 0.467 180 I N 2.249 122.508 120.570 -0.518 0.000 2.428 180 I HA 0.189 4.359 4.170 -0.001 0.000 0.289 180 I C 1.389 177.358 176.117 -0.247 0.000 1.019 180 I CA -0.379 60.649 61.300 -0.452 0.000 1.351 180 I CB 0.837 38.551 38.000 -0.477 0.000 1.412 180 I HN 0.465 nan 8.210 nan 0.000 0.513 181 A N 5.098 127.821 122.820 -0.161 0.000 1.930 181 A HA -0.100 4.220 4.320 -0.001 0.000 0.215 181 A C 1.198 178.733 177.584 -0.082 0.000 1.176 181 A CA 1.129 53.107 52.037 -0.098 0.000 0.632 181 A CB -0.333 18.636 19.000 -0.052 0.000 0.819 181 A HN 0.775 nan 8.150 nan 0.000 0.445 182 D N -0.694 119.658 120.400 -0.080 0.000 2.368 182 D HA 0.105 4.745 4.640 -0.001 0.000 0.218 182 D C 0.525 176.775 176.300 -0.083 0.000 1.112 182 D CA 0.745 54.708 54.000 -0.061 0.000 0.834 182 D CB -0.547 40.237 40.800 -0.027 0.000 0.953 182 D HN 0.379 nan 8.370 nan 0.000 0.505 183 T N -5.128 109.352 114.554 -0.124 0.000 2.838 183 T HA 0.652 5.002 4.350 -0.001 0.000 0.292 183 T C 0.623 175.240 174.700 -0.138 0.000 1.113 183 T CA -0.458 61.561 62.100 -0.135 0.000 1.008 183 T CB 1.441 70.198 68.868 -0.184 0.000 1.259 183 T HN -0.127 nan 8.240 nan 0.000 0.520 184 A N 0.731 123.474 122.820 -0.128 0.000 2.259 184 A HA 0.314 4.634 4.320 -0.001 0.000 0.208 184 A C 0.583 178.080 177.584 -0.145 0.000 1.201 184 A CA -0.061 51.906 52.037 -0.115 0.000 0.824 184 A CB -0.887 18.059 19.000 -0.091 0.000 0.838 184 A HN 0.681 nan 8.150 nan 0.000 0.485 185 N N -0.908 117.664 118.700 -0.213 0.000 2.531 185 N HA 0.784 5.524 4.740 -0.001 0.000 0.290 185 N C -0.579 174.712 175.510 -0.365 0.000 1.257 185 N CA 0.146 53.028 53.050 -0.280 0.000 0.863 185 N CB 1.668 39.927 38.487 -0.381 0.000 1.320 185 N HN 0.207 nan 8.380 nan 0.000 0.538 186 A N -0.100 122.468 122.820 -0.420 0.000 2.587 186 A HA 0.745 5.065 4.320 -0.001 0.000 0.293 186 A C -1.758 175.413 177.584 -0.688 0.000 1.087 186 A CA -0.565 51.168 52.037 -0.507 0.000 0.692 186 A CB 0.768 19.511 19.000 -0.427 0.000 1.291 186 A HN 0.419 nan 8.150 nan 0.000 0.407 187 F N 0.320 120.058 119.950 -0.354 0.000 2.443 187 F HA 0.634 5.161 4.527 -0.001 0.000 0.335 187 F C -0.676 175.038 175.800 -0.142 0.000 1.104 187 F CA 0.046 58.027 58.000 -0.032 0.000 1.013 187 F CB 1.574 40.730 39.000 0.260 0.000 1.136 187 F HN 0.456 nan 8.300 nan 0.000 0.470 188 Y N 1.932 122.387 120.300 0.257 0.000 2.341 188 Y HA 0.464 5.013 4.550 -0.001 0.000 0.338 188 Y C -0.358 175.639 175.900 0.161 0.000 0.965 188 Y CA -0.900 57.279 58.100 0.132 0.000 1.108 188 Y CB 1.656 40.092 38.460 -0.041 0.000 1.180 188 Y HN 0.361 nan 8.280 nan 0.000 0.458 189 Q N 2.800 122.715 119.800 0.191 0.000 2.616 189 Q HA 0.516 4.856 4.340 -0.001 0.000 0.250 189 Q C -0.735 175.286 176.000 0.035 0.000 0.991 189 Q CA -0.579 55.266 55.803 0.070 0.000 0.707 189 Q CB 1.979 30.636 28.738 -0.135 0.000 1.247 189 Q HN 0.826 nan 8.270 nan 0.000 0.491 190 A N 3.456 126.293 122.820 0.028 0.000 2.425 190 A HA 0.604 4.923 4.320 -0.001 0.000 0.249 190 A C -0.047 177.541 177.584 0.007 0.000 1.084 190 A CA 0.044 52.095 52.037 0.022 0.000 0.781 190 A CB 0.313 19.294 19.000 -0.032 0.000 1.019 190 A HN 0.680 nan 8.150 nan 0.000 0.490 191 I N 2.089 122.702 120.570 0.071 0.000 2.478 191 I HA 0.232 4.401 4.170 -0.001 0.000 0.287 191 I C -1.022 175.162 176.117 0.112 0.000 1.042 191 I CA -0.591 60.767 61.300 0.096 0.000 1.067 191 I CB 2.120 40.234 38.000 0.190 0.000 1.233 191 I HN 0.574 nan 8.210 nan 0.000 0.431 192 D N 6.758 127.214 120.400 0.093 0.000 2.249 192 D HA 0.433 5.073 4.640 -0.001 0.000 0.246 192 D C -0.362 176.035 176.300 0.161 0.000 1.114 192 D CA 0.023 54.109 54.000 0.145 0.000 0.854 192 D CB 2.563 43.474 40.800 0.185 0.000 1.132 192 D HN 0.308 nan 8.370 nan 0.000 0.461 193 V N 0.197 120.222 119.914 0.184 0.000 3.040 193 V HA 0.608 4.727 4.120 -0.001 0.000 0.312 193 V C -0.769 175.434 176.094 0.181 0.000 1.115 193 V CA -1.085 61.316 62.300 0.169 0.000 0.998 193 V CB 2.286 34.213 31.823 0.173 0.000 1.042 193 V HN 0.370 nan 8.190 nan 0.000 0.433 194 N N 2.288 121.073 118.700 0.141 0.000 2.483 194 N HA 0.599 5.339 4.740 -0.001 0.000 0.267 194 N C -1.208 174.371 175.510 0.116 0.000 0.998 194 N CA -0.469 52.660 53.050 0.132 0.000 0.918 194 N CB 1.121 39.667 38.487 0.098 0.000 1.215 194 N HN 0.896 nan 8.380 nan 0.000 0.500 195 L N 1.977 123.286 121.223 0.144 0.000 2.325 195 L HA 0.610 4.950 4.340 -0.001 0.000 0.279 195 L C 0.186 177.103 176.870 0.078 0.000 1.054 195 L CA -0.726 54.176 54.840 0.104 0.000 0.804 195 L CB 1.518 43.646 42.059 0.114 0.000 1.200 195 L HN 0.647 nan 8.230 nan 0.000 0.436 196 S N 1.607 117.334 115.700 0.046 0.000 2.599 196 S HA 0.887 5.356 4.470 -0.001 0.000 0.287 196 S C -0.907 173.704 174.600 0.019 0.000 1.105 196 S CA -0.877 57.344 58.200 0.035 0.000 0.899 196 S CB 2.674 65.891 63.200 0.028 0.000 1.100 196 S HN 0.703 nan 8.310 nan 0.000 0.482 197 K N 0.000 120.410 120.400 0.017 0.000 2.780 197 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 197 K CA 0.000 56.292 56.287 0.009 0.000 0.838 197 K CB 0.000 32.501 32.500 0.002 0.000 1.064 197 K HN 0.000 nan 8.250 nan 0.000 0.543