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 3oi0_1_C DATA FIRST_RESID 2 DATA SEQUENCE GNKIHPIGFR LGITRDWESR WYAGKKQYRH LLLEDQRIRG LLEKELYSAG DATA SEQUENCE LARVDIERAA DNVAVTVHVA KPGVVIGRGG ERIRVLREEL AKLTGKNVAL DATA SEQUENCE NVQEVQNPNL SAPLVAQRVA EQIERRFAVR RAIKQAVQRV MESGAKGAKV DATA SEQUENCE IVSGRIGGAE QARTEWAAQG RVPLHTLRAN IDYGFALART TYGVLGVKAY DATA SEQUENCE IFLGEVI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 2 G C 0.000 174.873 174.900 -0.045 0.000 0.946 2 G CA 0.000 45.074 45.100 -0.043 0.000 0.502 3 N N 1.442 120.113 118.700 -0.048 0.000 2.833 3 N HA 0.235 4.975 4.740 0.000 0.000 0.168 3 N C -0.049 175.424 175.510 -0.061 0.000 1.383 3 N CA -0.081 52.938 53.050 -0.052 0.000 1.103 3 N CB -0.294 38.164 38.487 -0.048 0.000 1.235 3 N HN 0.553 nan 8.380 nan 0.000 0.437 4 K N 1.934 122.298 120.400 -0.060 0.000 5.705 4 K HA -0.141 4.179 4.320 0.000 0.000 0.638 4 K C 0.385 176.926 176.600 -0.097 0.000 1.874 4 K CA 0.246 56.492 56.287 -0.068 0.000 1.442 4 K CB -0.890 31.582 32.500 -0.046 0.000 1.832 4 K HN 0.576 nan 8.250 nan 0.000 0.290 5 I N 0.557 121.046 120.570 -0.136 0.000 3.060 5 I HA 0.073 4.243 4.170 0.000 0.000 0.285 5 I C 0.638 176.712 176.117 -0.072 0.000 1.190 5 I CA -0.043 61.187 61.300 -0.117 0.000 1.363 5 I CB 0.324 38.215 38.000 -0.181 0.000 1.396 5 I HN 0.607 nan 8.210 nan 0.000 0.607 6 H N 5.777 124.787 119.070 -0.100 0.000 2.975 6 H HA 0.149 4.705 4.556 0.000 0.000 0.303 6 H C -1.534 173.744 175.328 -0.083 0.000 1.023 6 H CA -1.203 54.778 56.048 -0.112 0.000 1.473 6 H CB 0.854 30.597 29.762 -0.031 0.000 1.498 6 H HN 0.438 nan 8.280 nan 0.000 0.549 7 P HA -0.162 nan 4.420 nan 0.000 0.234 7 P C 0.859 178.223 177.300 0.106 0.000 1.167 7 P CA 0.785 63.925 63.100 0.067 0.000 0.763 7 P CB 0.447 32.068 31.700 -0.132 0.000 0.835 8 I N 0.186 120.789 120.570 0.056 0.000 2.522 8 I HA 0.041 4.211 4.170 0.000 0.000 0.240 8 I C 2.637 178.673 176.117 -0.135 0.000 1.078 8 I CA 1.498 62.746 61.300 -0.086 0.000 1.422 8 I CB -2.039 35.817 38.000 -0.241 0.000 1.188 8 I HN -0.010 nan 8.210 nan 0.000 0.442 9 G N 0.248 108.934 108.800 -0.189 0.000 2.537 9 G HA2 -0.304 3.656 3.960 0.000 0.000 0.220 9 G HA3 -0.304 3.656 3.960 0.000 0.000 0.220 9 G C 1.567 176.478 174.900 0.018 0.000 1.111 9 G CA 0.354 45.381 45.100 -0.121 0.000 0.748 9 G HN 0.256 nan 8.290 nan 0.000 0.564 10 F N 1.368 121.262 119.950 -0.094 0.000 2.219 10 F HA 0.194 4.721 4.527 0.000 0.000 0.294 10 F C 2.480 178.234 175.800 -0.076 0.000 1.086 10 F CA 0.526 58.490 58.000 -0.061 0.000 1.330 10 F CB 0.064 39.052 39.000 -0.020 0.000 1.047 10 F HN -0.047 nan 8.300 nan 0.000 0.495 11 R N 0.240 120.661 120.500 -0.132 0.000 2.153 11 R HA -0.014 4.326 4.340 0.000 0.000 0.218 11 R C 2.251 178.403 176.300 -0.247 0.000 1.072 11 R CA 0.260 56.221 56.100 -0.231 0.000 0.990 11 R CB -1.294 28.938 30.300 -0.114 0.000 0.889 11 R HN 0.294 nan 8.270 nan 0.000 0.452 12 L N 0.701 121.750 121.223 -0.290 0.000 2.272 12 L HA -0.323 4.017 4.340 0.000 0.000 0.233 12 L C 2.086 178.663 176.870 -0.489 0.000 1.125 12 L CA 2.615 57.152 54.840 -0.505 0.000 0.851 12 L CB -1.644 40.050 42.059 -0.609 0.000 0.933 12 L HN 0.344 nan 8.230 nan 0.000 0.452 13 G N -0.959 107.665 108.800 -0.294 0.000 2.604 13 G HA2 -0.211 3.749 3.960 0.000 0.000 0.216 13 G HA3 -0.211 3.749 3.960 0.000 0.000 0.216 13 G C 0.917 175.772 174.900 -0.074 0.000 1.265 13 G CA 0.751 45.779 45.100 -0.121 0.000 0.804 13 G HN 0.376 nan 8.290 nan 0.000 0.579 14 I N -0.837 119.671 120.570 -0.103 0.000 2.577 14 I HA 0.405 4.575 4.170 0.000 0.000 0.305 14 I C 1.117 177.186 176.117 -0.080 0.000 0.986 14 I CA 0.381 61.641 61.300 -0.067 0.000 1.189 14 I CB 1.750 39.712 38.000 -0.063 0.000 1.355 14 I HN 0.578 nan 8.210 nan 0.000 0.476 15 T N 2.548 117.078 114.554 -0.041 0.000 13.915 15 T HA -0.289 4.061 4.350 0.000 0.000 0.419 15 T C 0.223 174.904 174.700 -0.032 0.000 1.442 15 T CA 0.841 62.923 62.100 -0.031 0.000 2.341 15 T CB -0.887 67.959 68.868 -0.035 0.000 2.771 15 T HN 0.746 nan 8.240 nan 0.000 0.389 16 R N 4.068 124.528 120.500 -0.066 0.000 2.347 16 R HA 0.459 4.799 4.340 0.000 0.000 0.304 16 R C -1.390 174.853 176.300 -0.095 0.000 1.072 16 R CA -0.032 56.022 56.100 -0.076 0.000 0.980 16 R CB 0.257 30.491 30.300 -0.109 0.000 0.986 16 R HN 0.423 nan 8.270 nan 0.000 0.448 17 D N 3.828 124.224 120.400 -0.008 0.000 2.210 17 D HA 0.145 4.785 4.640 0.000 0.000 0.249 17 D C 0.008 176.372 176.300 0.107 0.000 1.062 17 D CA -0.083 53.979 54.000 0.103 0.000 0.891 17 D CB 0.467 41.362 40.800 0.157 0.000 1.186 17 D HN 0.353 nan 8.370 nan 0.000 0.432 18 W N 1.013 122.292 121.300 -0.035 0.000 2.691 18 W HA -0.139 4.521 4.660 0.000 0.000 0.332 18 W C 1.518 178.010 176.519 -0.045 0.000 1.121 18 W CA 0.570 57.884 57.345 -0.052 0.000 1.369 18 W CB 0.416 29.829 29.460 -0.078 0.000 1.180 18 W HN 0.583 nan 8.180 nan 0.000 0.577 19 E N 0.577 120.863 120.200 0.143 0.000 2.479 19 E HA -0.022 4.328 4.350 0.000 0.000 0.193 19 E C -0.073 176.579 176.600 0.088 0.000 1.049 19 E CA 0.290 56.731 56.400 0.068 0.000 0.870 19 E CB 0.360 30.064 29.700 0.006 0.000 0.944 19 E HN 0.174 nan 8.360 nan 0.000 0.492 20 S N 0.417 116.185 115.700 0.113 0.000 2.609 20 S HA 0.259 4.729 4.470 0.000 0.000 0.250 20 S C -1.328 173.182 174.600 -0.151 0.000 1.112 20 S CA -0.902 57.322 58.200 0.040 0.000 1.102 20 S CB 0.400 63.621 63.200 0.036 0.000 1.124 20 S HN 0.250 nan 8.310 nan 0.000 0.460 21 R N 4.919 125.369 120.500 -0.083 0.000 2.358 21 R HA 0.639 4.979 4.340 0.000 0.000 0.309 21 R C -0.294 175.971 176.300 -0.058 0.000 1.026 21 R CA -0.754 55.231 56.100 -0.191 0.000 0.909 21 R CB 0.540 30.811 30.300 -0.049 0.000 1.153 21 R HN 0.659 nan 8.270 nan 0.000 0.515 22 W N 1.862 123.112 121.300 -0.084 0.000 3.019 22 W HA 0.429 5.089 4.660 0.000 0.000 0.412 22 W C -1.892 174.622 176.519 -0.010 0.000 1.087 22 W CA -1.345 55.973 57.345 -0.046 0.000 1.170 22 W CB 0.404 29.832 29.460 -0.054 0.000 1.483 22 W HN 0.302 nan 8.180 nan 0.000 0.606 23 Y N 1.408 121.979 120.300 0.452 0.000 2.598 23 Y HA 0.749 5.299 4.550 0.000 0.000 0.340 23 Y C -1.019 175.163 175.900 0.469 0.000 1.038 23 Y CA -0.854 57.433 58.100 0.312 0.000 1.100 23 Y CB 1.888 40.432 38.460 0.139 0.000 1.281 23 Y HN 0.762 nan 8.280 nan 0.000 0.488 24 A N 2.094 124.277 122.820 -1.061 0.000 2.555 24 A HA 0.597 4.917 4.320 0.000 0.000 0.297 24 A C -0.849 176.191 177.584 -0.908 0.000 1.060 24 A CA -0.275 51.297 52.037 -0.775 0.000 0.710 24 A CB 0.501 19.463 19.000 -0.063 0.000 1.282 24 A HN 1.319 nan 8.150 nan 0.000 0.399 25 G N 0.552 109.084 108.800 -0.447 0.000 2.503 25 G HA2 0.432 4.392 3.960 0.000 0.000 0.257 25 G HA3 0.432 4.392 3.960 0.000 0.000 0.257 25 G C 0.808 175.726 174.900 0.030 0.000 1.214 25 G CA -0.031 45.040 45.100 -0.048 0.000 0.839 25 G HN 1.135 nan 8.290 nan 0.000 0.559 26 K N 0.650 121.083 120.400 0.055 0.000 2.189 26 K HA -0.226 4.094 4.320 0.000 0.000 0.207 26 K C 1.870 178.507 176.600 0.062 0.000 1.046 26 K CA 1.363 57.676 56.287 0.044 0.000 0.928 26 K CB -0.109 32.404 32.500 0.022 0.000 0.720 26 K HN 0.298 nan 8.250 nan 0.000 0.458 27 K N 0.980 121.419 120.400 0.065 0.000 2.020 27 K HA -0.136 4.184 4.320 0.000 0.000 0.212 27 K C 0.713 177.380 176.600 0.112 0.000 1.050 27 K CA 1.571 57.903 56.287 0.076 0.000 0.929 27 K CB -0.120 32.419 32.500 0.065 0.000 0.714 27 K HN 0.476 nan 8.250 nan 0.000 0.443 28 Q N -0.963 118.901 119.800 0.107 0.000 2.932 28 Q HA 0.134 4.474 4.340 0.000 0.000 0.248 28 Q C -0.523 175.548 176.000 0.118 0.000 0.982 28 Q CA -0.115 55.773 55.803 0.141 0.000 0.730 28 Q CB 1.061 29.869 28.738 0.116 0.000 1.249 28 Q HN 0.275 nan 8.270 nan 0.000 0.476 29 Y N 0.743 121.051 120.300 0.012 0.000 2.467 29 Y HA 0.202 4.752 4.550 0.000 0.000 0.259 29 Y C 1.978 177.911 175.900 0.055 0.000 1.084 29 Y CA 0.141 58.283 58.100 0.070 0.000 1.275 29 Y CB 0.828 39.300 38.460 0.020 0.000 1.208 29 Y HN 0.284 nan 8.280 nan 0.000 0.511 30 R N -0.950 119.633 120.500 0.139 0.000 2.210 30 R HA -0.034 4.306 4.340 0.000 0.000 0.203 30 R C 0.963 177.167 176.300 -0.159 0.000 1.010 30 R CA 0.909 56.989 56.100 -0.033 0.000 1.008 30 R CB -0.060 30.120 30.300 -0.200 0.000 0.923 30 R HN 0.378 nan 8.270 nan 0.000 0.469 31 H N -0.367 118.735 119.070 0.055 0.000 2.562 31 H HA 0.089 4.645 4.556 0.000 0.000 0.267 31 H C 1.552 176.852 175.328 -0.047 0.000 0.959 31 H CA 0.626 56.675 56.048 0.002 0.000 1.204 31 H CB 0.626 30.379 29.762 -0.015 0.000 1.430 31 H HN 0.211 nan 8.280 nan 0.000 0.545 32 L N -0.295 120.932 121.223 0.007 0.000 2.463 32 L HA 0.013 4.353 4.340 0.000 0.000 0.219 32 L C 2.117 179.004 176.870 0.027 0.000 1.088 32 L CA 0.082 54.830 54.840 -0.153 0.000 0.849 32 L CB 0.159 41.878 42.059 -0.567 0.000 1.012 32 L HN 0.072 nan 8.230 nan 0.000 0.468 33 L N 0.367 121.663 121.223 0.123 0.000 2.068 33 L HA -0.098 4.242 4.340 0.000 0.000 0.204 33 L C 2.201 179.143 176.870 0.119 0.000 1.076 33 L CA 1.569 56.512 54.840 0.173 0.000 0.753 33 L CB -0.308 41.867 42.059 0.193 0.000 0.910 33 L HN 0.115 nan 8.230 nan 0.000 0.439 34 L N -0.833 120.440 121.223 0.083 0.000 2.353 34 L HA -0.197 4.143 4.340 0.000 0.000 0.220 34 L C 2.322 179.228 176.870 0.060 0.000 1.133 34 L CA 1.139 56.019 54.840 0.066 0.000 0.798 34 L CB -0.086 42.008 42.059 0.059 0.000 0.922 34 L HN 0.472 nan 8.230 nan 0.000 0.445 35 E N -0.479 119.753 120.200 0.053 0.000 2.021 35 E HA -0.207 4.143 4.350 0.000 0.000 0.189 35 E C 1.628 178.252 176.600 0.040 0.000 0.980 35 E CA 1.055 57.470 56.400 0.025 0.000 0.803 35 E CB 0.134 29.819 29.700 -0.025 0.000 0.766 35 E HN 0.395 nan 8.360 nan 0.000 0.449 36 D N 0.225 120.671 120.400 0.078 0.000 2.133 36 D HA -0.194 4.446 4.640 0.000 0.000 0.195 36 D C 1.952 178.303 176.300 0.085 0.000 0.997 36 D CA 1.057 55.124 54.000 0.112 0.000 0.840 36 D CB -0.126 40.804 40.800 0.216 0.000 0.947 36 D HN 0.090 nan 8.370 nan 0.000 0.452 37 Q N 0.508 120.356 119.800 0.081 0.000 2.046 37 Q HA -0.099 4.241 4.340 0.000 0.000 0.200 37 Q C 2.086 178.113 176.000 0.046 0.000 0.975 37 Q CA 1.551 57.392 55.803 0.063 0.000 0.836 37 Q CB -0.093 28.683 28.738 0.064 0.000 0.896 37 Q HN 0.408 nan 8.270 nan 0.000 0.428 38 R N -0.458 120.066 120.500 0.041 0.000 2.148 38 R HA -0.047 4.293 4.340 0.000 0.000 0.227 38 R C 2.083 178.398 176.300 0.025 0.000 1.103 38 R CA 1.397 57.515 56.100 0.029 0.000 0.983 38 R CB -0.673 29.642 30.300 0.026 0.000 0.874 38 R HN 0.252 nan 8.270 nan 0.000 0.451 39 I N 1.447 122.035 120.570 0.030 0.000 2.142 39 I HA -0.234 3.936 4.170 0.000 0.000 0.240 39 I C 2.301 178.435 176.117 0.028 0.000 1.078 39 I CA 1.519 62.835 61.300 0.027 0.000 1.343 39 I CB -0.240 37.779 38.000 0.032 0.000 1.046 39 I HN 0.189 nan 8.210 nan 0.000 0.405 40 R N 0.662 121.182 120.500 0.034 0.000 2.328 40 R HA -0.050 4.290 4.340 0.000 0.000 0.207 40 R C 2.120 178.432 176.300 0.020 0.000 1.056 40 R CA 0.781 56.897 56.100 0.027 0.000 1.016 40 R CB -0.392 29.926 30.300 0.030 0.000 0.872 40 R HN 0.446 nan 8.270 nan 0.000 0.471 41 G N 0.403 109.215 108.800 0.020 0.000 2.464 41 G HA2 -0.150 3.810 3.960 0.000 0.000 0.217 41 G HA3 -0.150 3.810 3.960 0.000 0.000 0.217 41 G C 1.153 176.058 174.900 0.008 0.000 1.138 41 G CA 0.116 45.224 45.100 0.013 0.000 0.793 41 G HN 0.164 nan 8.290 nan 0.000 0.539 42 L N -0.360 120.870 121.223 0.012 0.000 2.642 42 L HA 0.498 4.838 4.340 0.000 0.000 0.233 42 L C 2.210 179.091 176.870 0.018 0.000 1.077 42 L CA 0.517 55.364 54.840 0.012 0.000 0.879 42 L CB 0.060 42.126 42.059 0.011 0.000 1.151 42 L HN 0.071 nan 8.230 nan 0.000 0.495 43 L N -0.723 120.512 121.223 0.021 0.000 2.217 43 L HA -0.059 4.281 4.340 0.000 0.000 0.211 43 L C 1.729 178.619 176.870 0.034 0.000 1.107 43 L CA 0.942 55.798 54.840 0.027 0.000 0.783 43 L CB -0.154 41.922 42.059 0.027 0.000 0.919 43 L HN 0.312 nan 8.230 nan 0.000 0.442 44 E N -0.506 119.709 120.200 0.024 0.000 2.478 44 E HA -0.050 4.300 4.350 0.000 0.000 0.194 44 E C 1.441 178.049 176.600 0.013 0.000 1.045 44 E CA 0.125 56.539 56.400 0.024 0.000 0.868 44 E CB 0.452 30.151 29.700 -0.001 0.000 0.885 44 E HN 0.462 nan 8.360 nan 0.000 0.505 45 K N 1.182 121.590 120.400 0.013 0.000 2.118 45 K HA 0.057 4.377 4.320 0.000 0.000 0.214 45 K C 0.744 177.376 176.600 0.054 0.000 1.023 45 K CA 0.389 56.682 56.287 0.009 0.000 0.948 45 K CB 0.155 32.653 32.500 -0.003 0.000 0.851 45 K HN -0.063 nan 8.250 nan 0.000 0.455 46 E N 1.476 121.701 120.200 0.042 0.000 2.515 46 E HA 0.014 4.364 4.350 0.000 0.000 0.315 46 E C -0.132 176.498 176.600 0.050 0.000 1.523 46 E CA 0.088 56.515 56.400 0.046 0.000 1.704 46 E CB 0.165 29.882 29.700 0.028 0.000 1.395 46 E HN 0.105 nan 8.360 nan 0.000 0.490 47 L N -0.909 120.359 121.223 0.075 0.000 4.914 47 L HA 0.029 4.369 4.340 0.000 0.000 0.494 47 L C 0.498 177.416 176.870 0.080 0.000 0.929 47 L CA 0.073 54.948 54.840 0.058 0.000 1.912 47 L CB -0.499 41.588 42.059 0.047 0.000 1.710 47 L HN 0.213 nan 8.230 nan 0.000 0.601 48 Y N 0.718 121.008 120.300 -0.017 0.000 2.242 48 Y HA -0.087 4.463 4.550 0.000 0.000 0.291 48 Y C 2.214 178.099 175.900 -0.024 0.000 1.137 48 Y CA 2.101 60.186 58.100 -0.026 0.000 1.181 48 Y CB -0.227 38.214 38.460 -0.031 0.000 0.989 48 Y HN 0.230 nan 8.280 nan 0.000 0.527 49 S N 0.277 115.901 115.700 -0.127 0.000 2.402 49 S HA -0.236 4.234 4.470 0.000 0.000 0.233 49 S C 2.149 176.637 174.600 -0.185 0.000 1.030 49 S CA 1.196 59.280 58.200 -0.193 0.000 1.003 49 S CB -0.675 62.487 63.200 -0.063 0.000 0.813 49 S HN 0.643 nan 8.310 nan 0.000 0.477 50 A N 0.432 123.181 122.820 -0.117 0.000 2.072 50 A HA 0.486 4.806 4.320 0.000 0.000 0.216 50 A C 1.309 178.828 177.584 -0.108 0.000 1.156 50 A CA 0.657 52.642 52.037 -0.087 0.000 0.701 50 A CB -0.714 18.264 19.000 -0.037 0.000 0.816 50 A HN 1.027 nan 8.150 nan 0.000 0.458 51 G N 0.389 109.100 108.800 -0.148 0.000 2.694 51 G HA2 -0.072 3.888 3.960 0.000 0.000 0.247 51 G HA3 -0.072 3.888 3.960 0.000 0.000 0.247 51 G C -0.210 174.670 174.900 -0.034 0.000 0.989 51 G CA 0.055 45.078 45.100 -0.129 0.000 1.252 51 G HN 1.454 nan 8.290 nan 0.000 0.483 52 L N 0.514 121.744 121.223 0.013 0.000 2.265 52 L HA 0.833 5.173 4.340 0.000 0.000 0.288 52 L C 0.956 177.832 176.870 0.010 0.000 1.058 52 L CA -0.389 54.464 54.840 0.022 0.000 0.809 52 L CB 1.677 43.756 42.059 0.032 0.000 1.179 52 L HN 0.633 nan 8.230 nan 0.000 0.429 53 A N 4.249 127.071 122.820 0.003 0.000 2.460 53 A HA 0.414 4.734 4.320 0.000 0.000 0.258 53 A C 0.552 178.097 177.584 -0.066 0.000 1.300 53 A CA -0.234 51.793 52.037 -0.018 0.000 0.913 53 A CB -0.054 18.945 19.000 -0.001 0.000 1.031 53 A HN 0.917 nan 8.150 nan 0.000 0.512 54 R N -2.088 118.344 120.500 -0.113 0.000 3.466 54 R HA 0.289 4.629 4.340 0.000 0.000 0.262 54 R C -2.422 173.724 176.300 -0.258 0.000 0.997 54 R CA -0.347 55.608 56.100 -0.241 0.000 0.978 54 R CB 0.695 30.724 30.300 -0.452 0.000 1.256 54 R HN 0.045 nan 8.270 nan 0.000 0.536 55 V N 2.916 122.717 119.914 -0.188 0.000 2.465 55 V HA 0.192 4.312 4.120 0.000 0.000 0.263 55 V C -0.592 175.473 176.094 -0.048 0.000 0.981 55 V CA -0.699 61.548 62.300 -0.088 0.000 0.838 55 V CB 0.985 32.798 31.823 -0.016 0.000 1.068 55 V HN 0.699 nan 8.190 nan 0.000 0.458 56 D N 2.945 123.312 120.400 -0.056 0.000 2.414 56 D HA 0.440 5.080 4.640 0.000 0.000 0.242 56 D C -0.429 175.934 176.300 0.105 0.000 1.129 56 D CA 0.545 54.577 54.000 0.053 0.000 0.885 56 D CB 0.788 41.676 40.800 0.147 0.000 1.198 56 D HN 0.442 nan 8.370 nan 0.000 0.437 57 I N 2.694 123.347 120.570 0.138 0.000 2.548 57 I HA 0.222 4.392 4.170 0.000 0.000 0.287 57 I C -0.405 175.876 176.117 0.273 0.000 1.103 57 I CA -0.608 60.798 61.300 0.177 0.000 1.049 57 I CB 1.750 39.864 38.000 0.191 0.000 1.232 57 I HN 0.349 nan 8.210 nan 0.000 0.429 58 E N 6.092 126.417 120.200 0.209 0.000 2.281 58 E HA 0.752 5.102 4.350 0.000 0.000 0.262 58 E C -0.975 175.696 176.600 0.117 0.000 0.933 58 E CA -1.072 55.470 56.400 0.236 0.000 0.809 58 E CB 2.916 32.705 29.700 0.148 0.000 1.242 58 E HN 0.443 nan 8.360 nan 0.000 0.418 59 R N -0.415 120.149 120.500 0.108 0.000 2.766 59 R HA 0.721 5.061 4.340 0.000 0.000 0.270 59 R C -0.536 175.771 176.300 0.011 0.000 1.035 59 R CA -0.378 55.689 56.100 -0.056 0.000 0.911 59 R CB 1.716 31.791 30.300 -0.376 0.000 1.243 59 R HN 0.592 nan 8.270 nan 0.000 0.460 60 A N -0.053 122.745 122.820 -0.036 0.000 1.554 60 A HA 0.602 4.922 4.320 0.000 0.000 0.198 60 A C -1.032 176.540 177.584 -0.020 0.000 1.649 60 A CA 0.690 52.729 52.037 0.004 0.000 1.362 60 A CB 0.564 19.569 19.000 0.010 0.000 1.254 60 A HN 0.667 nan 8.150 nan 0.000 0.492 61 A N -0.321 122.472 122.820 -0.044 0.000 2.893 61 A HA 0.552 4.872 4.320 0.000 0.000 0.298 61 A C -0.324 177.224 177.584 -0.060 0.000 1.227 61 A CA 0.603 52.611 52.037 -0.049 0.000 0.845 61 A CB -0.130 18.857 19.000 -0.022 0.000 1.430 61 A HN 0.626 nan 8.150 nan 0.000 0.493 62 D N -0.138 120.208 120.400 -0.090 0.000 2.876 62 D HA -0.148 4.492 4.640 0.000 0.000 0.196 62 D C 0.208 176.462 176.300 -0.076 0.000 1.014 62 D CA 2.020 55.970 54.000 -0.084 0.000 1.012 62 D CB -0.901 39.863 40.800 -0.060 0.000 1.080 62 D HN 0.855 nan 8.370 nan 0.000 0.438 63 N N -0.146 118.508 118.700 -0.076 0.000 2.483 63 N HA 0.680 5.420 4.740 0.000 0.000 0.285 63 N C -0.537 174.923 175.510 -0.082 0.000 1.210 63 N CA -0.599 52.414 53.050 -0.062 0.000 0.931 63 N CB 1.565 40.030 38.487 -0.037 0.000 1.220 63 N HN -0.036 nan 8.380 nan 0.000 0.542 64 V N -1.159 118.721 119.914 -0.057 0.000 2.932 64 V HA 0.581 4.701 4.120 0.000 0.000 0.307 64 V C 0.937 177.027 176.094 -0.008 0.000 1.147 64 V CA -0.697 61.571 62.300 -0.053 0.000 0.951 64 V CB 1.163 32.947 31.823 -0.064 0.000 1.031 64 V HN 0.948 nan 8.190 nan 0.000 0.426 65 A N 2.588 125.421 122.820 0.022 0.000 1.872 65 A HA 0.108 4.428 4.320 0.000 0.000 0.214 65 A C 1.443 179.057 177.584 0.049 0.000 1.187 65 A CA 1.517 53.582 52.037 0.046 0.000 0.614 65 A CB -0.334 18.713 19.000 0.078 0.000 0.826 65 A HN 1.825 nan 8.150 nan 0.000 0.442 66 V N 0.130 120.077 119.914 0.055 0.000 3.669 66 V HA -0.247 3.873 4.120 0.000 0.000 0.202 66 V C 0.545 176.682 176.094 0.070 0.000 0.483 66 V CA 1.099 63.431 62.300 0.054 0.000 1.003 66 V CB -3.270 28.572 31.823 0.032 0.000 1.111 66 V HN 0.571 nan 8.190 nan 0.000 1.168 67 T N 1.235 115.847 114.554 0.097 0.000 2.829 67 T HA 0.366 4.716 4.350 0.000 0.000 0.293 67 T C 0.139 174.958 174.700 0.197 0.000 0.970 67 T CA 0.096 62.278 62.100 0.137 0.000 1.168 67 T CB 1.283 70.253 68.868 0.171 0.000 0.911 67 T HN 0.351 nan 8.240 nan 0.000 0.535 68 V N 5.428 125.456 119.914 0.191 0.000 2.417 68 V HA 0.293 4.413 4.120 0.000 0.000 0.291 68 V C 0.075 176.353 176.094 0.308 0.000 1.024 68 V CA -0.957 61.463 62.300 0.200 0.000 0.861 68 V CB 0.983 32.863 31.823 0.095 0.000 0.985 68 V HN 0.911 nan 8.190 nan 0.000 0.436 69 H N 3.177 122.254 119.070 0.012 0.000 2.517 69 H HA 0.742 5.298 4.556 0.000 0.000 0.317 69 H C -0.833 174.494 175.328 -0.001 0.000 1.080 69 H CA -0.849 55.202 56.048 0.005 0.000 1.301 69 H CB 2.000 31.765 29.762 0.006 0.000 1.425 69 H HN 0.428 nan 8.280 nan 0.000 0.471 70 V N 1.104 121.081 119.914 0.105 0.000 3.078 70 V HA 0.326 4.446 4.120 0.000 0.000 0.311 70 V C 0.433 176.538 176.094 0.019 0.000 1.138 70 V CA -0.684 61.643 62.300 0.046 0.000 1.007 70 V CB 1.883 33.721 31.823 0.024 0.000 1.045 70 V HN 0.922 nan 8.190 nan 0.000 0.432 71 A N 1.718 124.537 122.820 -0.002 0.000 2.267 71 A HA 0.321 4.641 4.320 0.000 0.000 0.213 71 A C 0.855 178.425 177.584 -0.024 0.000 1.192 71 A CA 0.423 52.452 52.037 -0.013 0.000 0.851 71 A CB 0.068 19.056 19.000 -0.021 0.000 0.881 71 A HN 0.645 nan 8.150 nan 0.000 0.494 72 K N 0.719 121.103 120.400 -0.027 0.000 2.992 72 K HA 0.227 4.547 4.320 0.000 0.000 0.178 72 K C -2.556 174.029 176.600 -0.024 0.000 1.122 72 K CA -1.255 55.014 56.287 -0.031 0.000 0.926 72 K CB 1.374 33.846 32.500 -0.047 0.000 1.121 72 K HN 0.041 nan 8.250 nan 0.000 0.610 73 P HA 0.035 nan 4.420 nan 0.000 0.252 73 P C 0.847 178.140 177.300 -0.011 0.000 1.265 73 P CA 0.350 63.444 63.100 -0.010 0.000 0.775 73 P CB 0.412 32.106 31.700 -0.009 0.000 1.128 74 G N 0.008 108.799 108.800 -0.016 0.000 2.623 74 G HA2 -0.040 3.920 3.960 0.000 0.000 0.214 74 G HA3 -0.040 3.920 3.960 0.000 0.000 0.214 74 G C 1.218 176.109 174.900 -0.014 0.000 1.138 74 G CA 0.219 45.311 45.100 -0.015 0.000 0.794 74 G HN 0.232 nan 8.290 nan 0.000 0.535 75 V N 0.772 120.676 119.914 -0.017 0.000 3.644 75 V HA 0.009 4.129 4.120 0.000 0.000 0.267 75 V C 2.599 178.688 176.094 -0.008 0.000 1.277 75 V CA 0.914 63.205 62.300 -0.015 0.000 1.096 75 V CB 0.671 32.480 31.823 -0.024 0.000 0.828 75 V HN 0.316 nan 8.190 nan 0.000 0.446 76 V N -1.228 118.683 119.914 -0.006 0.000 2.535 76 V HA 0.041 4.161 4.120 0.000 0.000 0.246 76 V C 1.888 177.983 176.094 0.002 0.000 1.045 76 V CA 1.566 63.867 62.300 0.001 0.000 1.058 76 V CB -0.271 31.555 31.823 0.005 0.000 0.689 76 V HN 0.406 nan 8.190 nan 0.000 0.461 77 I N 0.817 121.387 120.570 -0.001 0.000 2.867 77 I HA 0.512 4.682 4.170 0.000 0.000 0.265 77 I C 1.709 177.825 176.117 -0.002 0.000 1.162 77 I CA 0.816 62.115 61.300 -0.002 0.000 1.471 77 I CB -0.580 37.418 38.000 -0.003 0.000 1.123 77 I HN 0.602 nan 8.210 nan 0.000 0.440 78 G N 2.635 111.433 108.800 -0.004 0.000 2.498 78 G HA2 -0.288 3.672 3.960 0.000 0.000 0.245 78 G HA3 -0.288 3.672 3.960 0.000 0.000 0.245 78 G C 0.159 175.057 174.900 -0.004 0.000 1.204 78 G CA 0.058 45.156 45.100 -0.004 0.000 0.933 78 G HN 0.554 nan 8.290 nan 0.000 0.574 79 R N 0.724 121.222 120.500 -0.004 0.000 3.070 79 R HA 0.571 4.911 4.340 0.000 0.000 0.252 79 R C 1.083 177.381 176.300 -0.003 0.000 1.370 79 R CA 0.444 56.542 56.100 -0.004 0.000 1.482 79 R CB 0.286 30.584 30.300 -0.003 0.000 1.220 79 R HN 2.513 nan 8.270 nan 0.000 0.622 80 G N 0.104 108.902 108.800 -0.003 0.000 2.238 80 G HA2 -0.171 3.789 3.960 0.000 0.000 0.217 80 G HA3 -0.171 3.789 3.960 0.000 0.000 0.217 80 G C 0.627 175.525 174.900 -0.003 0.000 0.996 80 G CA -0.395 44.703 45.100 -0.003 0.000 0.632 80 G HN 1.342 nan 8.290 nan 0.000 0.503 81 G N -0.552 108.247 108.800 -0.002 0.000 2.165 81 G HA2 0.044 4.004 3.960 0.000 0.000 0.144 81 G HA3 0.044 4.004 3.960 0.000 0.000 0.144 81 G C 0.349 175.248 174.900 -0.001 0.000 1.049 81 G CA 0.964 46.063 45.100 -0.002 0.000 0.741 81 G HN 0.655 nan 8.290 nan 0.000 0.493 82 E N -0.647 119.552 120.200 -0.001 0.000 2.201 82 E HA 0.115 4.465 4.350 0.000 0.000 0.193 82 E C 2.311 178.911 176.600 0.001 0.000 0.957 82 E CA 0.558 56.958 56.400 -0.000 0.000 0.858 82 E CB 0.210 29.910 29.700 -0.001 0.000 0.816 82 E HN 0.261 nan 8.360 nan 0.000 0.475 83 R N 1.961 122.461 120.500 0.001 0.000 2.061 83 R HA -0.027 4.313 4.340 0.000 0.000 0.230 83 R C 2.097 178.399 176.300 0.003 0.000 1.140 83 R CA 1.180 57.281 56.100 0.002 0.000 0.940 83 R CB -0.688 29.613 30.300 0.001 0.000 0.839 83 R HN 0.220 nan 8.270 nan 0.000 0.429 84 I N 0.236 120.808 120.570 0.003 0.000 2.850 84 I HA -0.163 4.007 4.170 0.000 0.000 0.266 84 I C 1.576 177.695 176.117 0.004 0.000 1.257 84 I CA 0.992 62.294 61.300 0.005 0.000 1.465 84 I CB -0.020 37.983 38.000 0.004 0.000 1.091 84 I HN 0.132 nan 8.210 nan 0.000 0.467 85 R N 0.359 120.861 120.500 0.002 0.000 2.119 85 R HA -0.058 4.282 4.340 0.000 0.000 0.222 85 R C 2.007 178.308 176.300 0.001 0.000 1.088 85 R CA 1.696 57.796 56.100 0.001 0.000 0.984 85 R CB -0.319 29.981 30.300 0.000 0.000 0.884 85 R HN 0.497 nan 8.270 nan 0.000 0.447 86 V N -2.027 117.888 119.914 0.002 0.000 3.608 86 V HA 0.176 4.296 4.120 0.000 0.000 0.269 86 V C 1.305 177.402 176.094 0.004 0.000 1.245 86 V CA 0.744 63.045 62.300 0.003 0.000 1.138 86 V CB -0.129 31.696 31.823 0.003 0.000 0.841 86 V HN 0.134 nan 8.190 nan 0.000 0.451 87 L N -0.701 120.525 121.223 0.005 0.000 2.463 87 L HA 0.302 4.642 4.340 0.000 0.000 0.219 87 L C 2.747 179.621 176.870 0.007 0.000 1.088 87 L CA 0.438 55.282 54.840 0.008 0.000 0.849 87 L CB -0.254 41.811 42.059 0.011 0.000 1.012 87 L HN 0.163 nan 8.230 nan 0.000 0.468 88 R N -0.038 120.465 120.500 0.005 0.000 2.200 88 R HA -0.097 4.243 4.340 0.000 0.000 0.208 88 R C 1.968 178.268 176.300 -0.000 0.000 1.033 88 R CA 0.543 56.644 56.100 0.002 0.000 1.000 88 R CB 0.169 30.469 30.300 0.001 0.000 0.906 88 R HN 0.178 nan 8.270 nan 0.000 0.462 89 E N 1.462 121.662 120.200 0.000 0.000 2.046 89 E HA -0.151 4.199 4.350 0.000 0.000 0.190 89 E C 1.591 178.191 176.600 -0.001 0.000 0.982 89 E CA 1.326 57.725 56.400 -0.001 0.000 0.800 89 E CB 0.075 29.774 29.700 -0.001 0.000 0.756 89 E HN 0.080 nan 8.360 nan 0.000 0.449 90 E N 0.547 120.747 120.200 0.001 0.000 2.058 90 E HA -0.178 4.172 4.350 0.000 0.000 0.194 90 E C 2.328 178.928 176.600 0.001 0.000 0.997 90 E CA 1.175 57.577 56.400 0.002 0.000 0.801 90 E CB -0.369 29.334 29.700 0.005 0.000 0.746 90 E HN 0.374 nan 8.360 nan 0.000 0.450 91 L N 0.307 121.531 121.223 0.001 0.000 2.012 91 L HA -0.165 4.175 4.340 0.000 0.000 0.210 91 L C 2.402 179.268 176.870 -0.007 0.000 1.073 91 L CA 1.400 56.239 54.840 -0.001 0.000 0.748 91 L CB -0.433 41.626 42.059 0.000 0.000 0.891 91 L HN 0.057 nan 8.230 nan 0.000 0.431 92 A N -0.882 121.933 122.820 -0.008 0.000 2.208 92 A HA -0.106 4.214 4.320 0.000 0.000 0.209 92 A C 2.273 179.850 177.584 -0.012 0.000 1.161 92 A CA 0.601 52.631 52.037 -0.013 0.000 0.782 92 A CB -0.292 18.700 19.000 -0.013 0.000 0.816 92 A HN 0.293 nan 8.150 nan 0.000 0.477 93 K N 0.025 120.420 120.400 -0.008 0.000 2.148 93 K HA -0.114 4.206 4.320 0.000 0.000 0.204 93 K C 1.376 177.971 176.600 -0.008 0.000 1.050 93 K CA 1.721 58.004 56.287 -0.007 0.000 0.942 93 K CB -0.147 32.351 32.500 -0.004 0.000 0.724 93 K HN 0.512 nan 8.250 nan 0.000 0.446 94 L N -2.275 118.943 121.223 -0.008 0.000 2.609 94 L HA 0.315 4.655 4.340 0.000 0.000 0.230 94 L C 0.157 177.019 176.870 -0.013 0.000 1.087 94 L CA -0.011 54.825 54.840 -0.008 0.000 0.874 94 L CB 0.074 42.131 42.059 -0.003 0.000 1.114 94 L HN -0.263 nan 8.230 nan 0.000 0.488 95 T N 1.295 115.838 114.554 -0.017 0.000 2.743 95 T HA 0.551 4.901 4.350 0.000 0.000 0.292 95 T C 1.058 175.739 174.700 -0.031 0.000 0.972 95 T CA -0.075 62.008 62.100 -0.027 0.000 0.967 95 T CB 1.437 70.287 68.868 -0.030 0.000 0.926 95 T HN 0.318 nan 8.240 nan 0.000 0.459 96 G N 3.203 111.981 108.800 -0.038 0.000 3.295 96 G HA2 0.105 4.065 3.960 0.000 0.000 0.231 96 G HA3 0.105 4.065 3.960 0.000 0.000 0.231 96 G C 0.321 175.195 174.900 -0.044 0.000 1.277 96 G CA -0.037 45.040 45.100 -0.038 0.000 1.013 96 G HN 0.472 nan 8.290 nan 0.000 0.509 97 K N -0.001 120.371 120.400 -0.048 0.000 2.281 97 K HA 0.214 4.534 4.320 0.000 0.000 0.242 97 K C -0.514 176.061 176.600 -0.041 0.000 0.971 97 K CA -0.926 55.329 56.287 -0.053 0.000 0.834 97 K CB 1.377 33.833 32.500 -0.074 0.000 1.181 97 K HN -0.062 nan 8.250 nan 0.000 0.435 98 N N 2.495 121.171 118.700 -0.039 0.000 2.549 98 N HA 0.035 4.775 4.740 0.000 0.000 0.267 98 N C -0.735 174.757 175.510 -0.029 0.000 1.182 98 N CA -0.130 52.902 53.050 -0.030 0.000 1.019 98 N CB 0.378 38.850 38.487 -0.026 0.000 1.380 98 N HN 0.328 nan 8.380 nan 0.000 0.505 99 V N 1.896 121.795 119.914 -0.025 0.000 2.389 99 V HA 0.519 4.639 4.120 0.000 0.000 0.264 99 V C 1.118 177.206 176.094 -0.010 0.000 1.049 99 V CA -1.051 61.236 62.300 -0.020 0.000 0.932 99 V CB 0.182 31.994 31.823 -0.018 0.000 1.011 99 V HN 0.480 nan 8.190 nan 0.000 0.475 100 A N 5.061 127.877 122.820 -0.006 0.000 2.529 100 A HA 0.767 5.087 4.320 0.000 0.000 0.243 100 A C 0.295 177.883 177.584 0.007 0.000 1.781 100 A CA 0.035 52.073 52.037 0.001 0.000 0.877 100 A CB 0.073 19.075 19.000 0.003 0.000 1.601 100 A HN 1.676 nan 8.150 nan 0.000 0.674 101 L N -0.458 120.773 121.223 0.013 0.000 3.566 101 L HA 0.100 4.440 4.340 0.000 0.000 0.216 101 L C -1.055 175.826 176.870 0.019 0.000 1.010 101 L CA -0.419 54.433 54.840 0.019 0.000 1.341 101 L CB -0.178 41.890 42.059 0.016 0.000 1.688 101 L HN 0.813 nan 8.230 nan 0.000 0.708 102 N N 1.238 119.953 118.700 0.024 0.000 2.347 102 N HA 0.641 5.381 4.740 0.000 0.000 0.253 102 N C -0.871 174.650 175.510 0.019 0.000 1.274 102 N CA -0.351 52.708 53.050 0.015 0.000 0.941 102 N CB 2.146 40.639 38.487 0.011 0.000 1.200 102 N HN 0.136 nan 8.380 nan 0.000 0.514 103 V N 0.641 120.553 119.914 -0.002 0.000 2.852 103 V HA 0.139 4.259 4.120 0.000 0.000 0.300 103 V C -0.549 175.516 176.094 -0.049 0.000 1.205 103 V CA -0.723 61.574 62.300 -0.005 0.000 0.940 103 V CB 2.136 33.963 31.823 0.006 0.000 1.047 103 V HN 0.560 nan 8.190 nan 0.000 0.429 104 Q N 1.956 121.698 119.800 -0.097 0.000 2.385 104 Q HA 0.641 4.981 4.340 0.000 0.000 0.262 104 Q C -0.419 175.541 176.000 -0.067 0.000 1.050 104 Q CA -0.425 55.300 55.803 -0.130 0.000 0.903 104 Q CB 2.706 31.274 28.738 -0.283 0.000 1.325 104 Q HN 0.895 nan 8.270 nan 0.000 0.485 105 E N -0.939 119.226 120.200 -0.058 0.000 3.032 105 E HA 0.588 4.938 4.350 0.000 0.000 0.229 105 E C -1.228 175.364 176.600 -0.013 0.000 0.857 105 E CA -0.697 55.688 56.400 -0.025 0.000 1.257 105 E CB 1.494 31.179 29.700 -0.025 0.000 1.676 105 E HN 0.241 nan 8.360 nan 0.000 0.480 106 V N 2.289 122.197 119.914 -0.009 0.000 2.498 106 V HA 0.061 4.181 4.120 0.000 0.000 0.283 106 V C -0.466 175.622 176.094 -0.009 0.000 1.015 106 V CA -0.467 61.831 62.300 -0.002 0.000 0.867 106 V CB 1.263 33.088 31.823 0.003 0.000 1.025 106 V HN 0.585 nan 8.190 nan 0.000 0.441 107 Q N 2.192 121.985 119.800 -0.011 0.000 2.561 107 Q HA 0.079 4.419 4.340 0.000 0.000 0.217 107 Q C 0.656 176.648 176.000 -0.012 0.000 0.980 107 Q CA 0.848 56.643 55.803 -0.013 0.000 0.927 107 Q CB -0.067 28.663 28.738 -0.015 0.000 0.980 107 Q HN 0.633 nan 8.270 nan 0.000 0.525 108 N N -1.501 117.192 118.700 -0.011 0.000 4.101 108 N HA 0.009 4.749 4.740 0.000 0.000 0.182 108 N C -2.701 172.803 175.510 -0.011 0.000 1.306 108 N CA -0.527 52.516 53.050 -0.012 0.000 0.883 108 N CB 0.950 39.430 38.487 -0.012 0.000 1.686 108 N HN -0.194 nan 8.380 nan 0.000 0.801 109 P HA -0.009 nan 4.420 nan 0.000 0.231 109 P C -0.091 177.199 177.300 -0.016 0.000 1.158 109 P CA 0.783 63.873 63.100 -0.016 0.000 0.763 109 P CB 0.218 31.903 31.700 -0.025 0.000 0.805 110 N N -0.100 118.592 118.700 -0.013 0.000 2.546 110 N HA 0.235 4.975 4.740 0.000 0.000 0.286 110 N C 0.749 176.256 175.510 -0.004 0.000 1.259 110 N CA -0.030 53.014 53.050 -0.009 0.000 0.939 110 N CB 0.438 38.919 38.487 -0.010 0.000 1.243 110 N HN 0.249 nan 8.380 nan 0.000 0.511 111 L N -1.570 119.651 121.223 -0.004 0.000 4.183 111 L HA 0.141 4.481 4.340 0.000 0.000 0.406 111 L C 0.076 176.947 176.870 0.001 0.000 1.119 111 L CA 0.137 54.975 54.840 -0.003 0.000 1.467 111 L CB 0.646 42.698 42.059 -0.012 0.000 1.684 111 L HN -0.049 nan 8.230 nan 0.000 0.633 112 S N 0.032 115.733 115.700 0.001 0.000 2.442 112 S HA 0.607 5.077 4.470 0.000 0.000 0.297 112 S C 0.981 175.580 174.600 -0.002 0.000 1.131 112 S CA 0.314 58.515 58.200 0.002 0.000 1.092 112 S CB 1.919 65.121 63.200 0.003 0.000 0.998 112 S HN 0.251 nan 8.310 nan 0.000 0.478 113 A N 6.959 129.778 122.820 -0.002 0.000 1.854 113 A HA 0.230 4.550 4.320 0.000 0.000 0.214 113 A C -0.862 176.697 177.584 -0.041 0.000 1.192 113 A CA 0.710 52.742 52.037 -0.009 0.000 0.611 113 A CB -1.692 17.306 19.000 -0.003 0.000 0.832 113 A HN 0.689 nan 8.150 nan 0.000 0.442 114 P HA -0.066 nan 4.420 nan 0.000 0.234 114 P C 0.819 178.093 177.300 -0.044 0.000 1.162 114 P CA 0.821 63.877 63.100 -0.073 0.000 0.759 114 P CB -0.042 31.618 31.700 -0.067 0.000 0.813 115 L N -2.417 118.786 121.223 -0.033 0.000 2.347 115 L HA 0.015 4.355 4.340 0.000 0.000 0.196 115 L C 2.151 179.003 176.870 -0.031 0.000 1.072 115 L CA 0.533 55.354 54.840 -0.031 0.000 0.817 115 L CB -0.997 41.044 42.059 -0.028 0.000 1.029 115 L HN -0.239 nan 8.230 nan 0.000 0.478 116 V N 0.864 120.765 119.914 -0.021 0.000 2.469 116 V HA -0.262 3.858 4.120 0.000 0.000 0.251 116 V C 2.756 178.843 176.094 -0.012 0.000 1.064 116 V CA 1.798 64.090 62.300 -0.013 0.000 1.066 116 V CB -1.154 30.673 31.823 0.006 0.000 0.667 116 V HN 0.444 nan 8.190 nan 0.000 0.461 117 A N -0.378 122.432 122.820 -0.018 0.000 1.855 117 A HA -0.249 4.071 4.320 0.000 0.000 0.215 117 A C 2.235 179.796 177.584 -0.038 0.000 1.191 117 A CA 1.780 53.804 52.037 -0.023 0.000 0.613 117 A CB -0.504 18.463 19.000 -0.055 0.000 0.829 117 A HN 0.568 nan 8.150 nan 0.000 0.442 118 Q N -0.903 118.874 119.800 -0.039 0.000 2.124 118 Q HA -0.212 4.128 4.340 0.000 0.000 0.202 118 Q C 2.322 178.310 176.000 -0.021 0.000 0.977 118 Q CA 1.650 57.447 55.803 -0.010 0.000 0.850 118 Q CB -0.223 28.541 28.738 0.044 0.000 0.901 118 Q HN 0.683 nan 8.270 nan 0.000 0.429 119 R N 0.387 120.863 120.500 -0.040 0.000 2.103 119 R HA -0.204 4.136 4.340 0.000 0.000 0.234 119 R C 2.157 178.415 176.300 -0.071 0.000 1.132 119 R CA 1.943 58.005 56.100 -0.063 0.000 0.925 119 R CB -0.532 29.733 30.300 -0.059 0.000 0.842 119 R HN 0.096 nan 8.270 nan 0.000 0.430 120 V N 1.196 121.082 119.914 -0.048 0.000 2.231 120 V HA -0.306 3.814 4.120 0.000 0.000 0.248 120 V C 2.543 178.619 176.094 -0.031 0.000 1.054 120 V CA 2.119 64.397 62.300 -0.038 0.000 1.015 120 V CB -1.044 30.778 31.823 -0.002 0.000 0.638 120 V HN 0.678 nan 8.190 nan 0.000 0.444 121 A N -0.562 122.245 122.820 -0.022 0.000 1.915 121 A HA -0.352 3.968 4.320 0.000 0.000 0.220 121 A C 2.146 179.720 177.584 -0.017 0.000 1.198 121 A CA 2.502 54.526 52.037 -0.021 0.000 0.647 121 A CB -0.632 18.337 19.000 -0.052 0.000 0.825 121 A HN 0.694 nan 8.150 nan 0.000 0.456 122 E N -0.743 119.443 120.200 -0.023 0.000 2.072 122 E HA -0.222 4.128 4.350 0.000 0.000 0.191 122 E C 2.271 178.844 176.600 -0.044 0.000 0.985 122 E CA 1.230 57.618 56.400 -0.019 0.000 0.801 122 E CB -0.261 29.426 29.700 -0.022 0.000 0.750 122 E HN 0.757 nan 8.360 nan 0.000 0.452 123 Q N 0.083 119.808 119.800 -0.125 0.000 2.248 123 Q HA -0.197 4.143 4.340 0.000 0.000 0.208 123 Q C 1.991 178.033 176.000 0.071 0.000 0.984 123 Q CA 0.920 56.595 55.803 -0.213 0.000 0.875 123 Q CB -0.080 28.450 28.738 -0.347 0.000 0.910 123 Q HN 0.232 nan 8.270 nan 0.000 0.433 124 I N 0.591 121.204 120.570 0.071 0.000 2.500 124 I HA -0.156 4.014 4.170 0.000 0.000 0.252 124 I C 1.583 177.781 176.117 0.135 0.000 1.142 124 I CA 1.264 62.643 61.300 0.131 0.000 1.451 124 I CB -0.006 38.053 38.000 0.098 0.000 1.093 124 I HN 0.096 nan 8.210 nan 0.000 0.430 125 E N -0.060 120.184 120.200 0.073 0.000 2.427 125 E HA -0.016 4.334 4.350 0.000 0.000 0.196 125 E C 1.413 178.077 176.600 0.107 0.000 1.028 125 E CA 0.302 56.731 56.400 0.048 0.000 0.864 125 E CB 0.067 29.770 29.700 0.006 0.000 0.813 125 E HN 0.384 nan 8.360 nan 0.000 0.514 126 R N 0.595 121.199 120.500 0.174 0.000 2.466 126 R HA 0.206 4.546 4.340 0.000 0.000 0.279 126 R C -0.324 176.175 176.300 0.332 0.000 0.976 126 R CA -0.217 56.037 56.100 0.257 0.000 1.081 126 R CB 0.340 30.824 30.300 0.307 0.000 1.215 126 R HN -0.108 nan 8.270 nan 0.000 0.546 127 R N -0.301 120.361 120.500 0.270 0.000 3.423 127 R HA -0.165 4.175 4.340 0.000 0.000 0.271 127 R C -1.107 175.269 176.300 0.127 0.000 1.093 127 R CA 0.469 56.681 56.100 0.186 0.000 0.730 127 R CB -2.536 27.822 30.300 0.096 0.000 1.190 127 R HN 0.095 nan 8.270 nan 0.000 0.437 128 F N 0.130 120.114 119.950 0.057 0.000 2.399 128 F HA 0.604 5.131 4.527 0.000 0.000 0.328 128 F C 1.271 177.094 175.800 0.039 0.000 1.084 128 F CA -0.762 57.262 58.000 0.040 0.000 1.053 128 F CB 0.926 39.947 39.000 0.035 0.000 1.209 128 F HN 0.186 nan 8.300 nan 0.000 0.502 129 A N 2.305 125.225 122.820 0.167 0.000 2.526 129 A HA 0.227 4.547 4.320 0.000 0.000 0.267 129 A C 0.862 178.530 177.584 0.140 0.000 1.095 129 A CA -0.154 51.951 52.037 0.113 0.000 0.775 129 A CB -0.439 18.606 19.000 0.076 0.000 1.036 129 A HN 0.718 nan 8.150 nan 0.000 0.510 130 V N 4.023 124.006 119.914 0.114 0.000 2.667 130 V HA -0.197 3.923 4.120 0.000 0.000 0.252 130 V C 2.538 178.681 176.094 0.082 0.000 1.065 130 V CA 2.211 64.574 62.300 0.106 0.000 1.083 130 V CB -1.030 30.856 31.823 0.105 0.000 0.692 130 V HN 1.047 nan 8.190 nan 0.000 0.468 131 R N 1.035 121.577 120.500 0.070 0.000 2.066 131 R HA -0.157 4.183 4.340 0.000 0.000 0.232 131 R C 2.464 178.795 176.300 0.052 0.000 1.131 131 R CA 1.884 58.018 56.100 0.057 0.000 0.955 131 R CB -0.449 29.881 30.300 0.049 0.000 0.851 131 R HN 0.397 nan 8.270 nan 0.000 0.432 132 R N 0.027 120.563 120.500 0.061 0.000 2.092 132 R HA -0.046 4.294 4.340 0.000 0.000 0.231 132 R C 2.069 178.406 176.300 0.062 0.000 1.119 132 R CA 1.343 57.479 56.100 0.061 0.000 0.970 132 R CB -0.348 29.997 30.300 0.076 0.000 0.864 132 R HN 0.374 nan 8.270 nan 0.000 0.440 133 A N 1.298 124.165 122.820 0.078 0.000 1.940 133 A HA -0.143 4.177 4.320 0.000 0.000 0.219 133 A C 1.965 179.565 177.584 0.026 0.000 1.176 133 A CA 1.248 53.318 52.037 0.055 0.000 0.631 133 A CB -0.286 18.754 19.000 0.066 0.000 0.814 133 A HN 0.276 nan 8.150 nan 0.000 0.446 134 I N -0.699 119.887 120.570 0.028 0.000 2.339 134 I HA -0.073 4.097 4.170 0.000 0.000 0.245 134 I C 2.221 178.330 176.117 -0.013 0.000 1.096 134 I CA 1.042 62.346 61.300 0.008 0.000 1.408 134 I CB -1.323 36.683 38.000 0.009 0.000 1.092 134 I HN 0.197 nan 8.210 nan 0.000 0.423 135 K N 0.811 121.206 120.400 -0.010 0.000 2.063 135 K HA -0.233 4.087 4.320 0.000 0.000 0.208 135 K C 2.057 178.651 176.600 -0.011 0.000 1.048 135 K CA 1.472 57.748 56.287 -0.019 0.000 0.928 135 K CB -0.240 32.257 32.500 -0.005 0.000 0.713 135 K HN 0.445 nan 8.250 nan 0.000 0.442 136 Q N -0.070 119.732 119.800 0.004 0.000 2.016 136 Q HA -0.061 4.279 4.340 0.000 0.000 0.200 136 Q C 1.646 177.644 176.000 -0.004 0.000 0.978 136 Q CA 1.433 57.240 55.803 0.006 0.000 0.833 136 Q CB -0.063 28.687 28.738 0.019 0.000 0.895 136 Q HN 0.261 nan 8.270 nan 0.000 0.427 137 A N -0.162 122.654 122.820 -0.007 0.000 2.239 137 A HA 0.036 4.356 4.320 0.000 0.000 0.209 137 A C 1.673 179.253 177.584 -0.008 0.000 1.171 137 A CA 0.534 52.564 52.037 -0.012 0.000 0.768 137 A CB 0.104 19.094 19.000 -0.017 0.000 0.790 137 A HN 0.308 nan 8.150 nan 0.000 0.478 138 V N -1.298 118.609 119.914 -0.012 0.000 2.922 138 V HA -0.074 4.046 4.120 0.000 0.000 0.242 138 V C 2.384 178.472 176.094 -0.011 0.000 1.094 138 V CA 1.548 63.840 62.300 -0.015 0.000 1.106 138 V CB 0.247 32.046 31.823 -0.040 0.000 0.799 138 V HN 0.625 nan 8.190 nan 0.000 0.474 139 Q N 0.763 120.556 119.800 -0.012 0.000 2.364 139 Q HA -0.171 4.169 4.340 0.000 0.000 0.209 139 Q C 2.070 178.068 176.000 -0.003 0.000 0.977 139 Q CA 1.683 57.482 55.803 -0.007 0.000 0.885 139 Q CB -0.358 28.377 28.738 -0.005 0.000 0.941 139 Q HN 0.551 nan 8.270 nan 0.000 0.464 140 R N -1.443 119.055 120.500 -0.005 0.000 2.100 140 R HA 0.037 4.377 4.340 0.000 0.000 0.220 140 R C 1.606 177.904 176.300 -0.003 0.000 1.091 140 R CA 0.988 57.085 56.100 -0.005 0.000 0.986 140 R CB 0.185 30.479 30.300 -0.010 0.000 0.888 140 R HN 0.208 nan 8.270 nan 0.000 0.444 141 V N 0.859 120.773 119.914 0.001 0.000 2.871 141 V HA -0.138 3.982 4.120 0.000 0.000 0.256 141 V C 1.991 178.091 176.094 0.009 0.000 1.082 141 V CA 1.057 63.361 62.300 0.007 0.000 1.105 141 V CB -0.010 31.823 31.823 0.017 0.000 0.713 141 V HN 0.328 nan 8.190 nan 0.000 0.473 142 M N -0.962 118.642 119.600 0.008 0.000 2.552 142 M HA 0.076 4.556 4.480 0.000 0.000 0.264 142 M C 2.065 178.369 176.300 0.007 0.000 1.159 142 M CA 0.854 56.161 55.300 0.011 0.000 1.176 142 M CB -0.913 31.694 32.600 0.011 0.000 1.327 142 M HN 0.347 nan 8.290 nan 0.000 0.481 143 E N 1.399 121.601 120.200 0.003 0.000 2.130 143 E HA -0.143 4.207 4.350 0.000 0.000 0.196 143 E C 0.333 176.933 176.600 0.000 0.000 0.998 143 E CA 1.428 57.829 56.400 0.002 0.000 0.806 143 E CB 0.171 29.871 29.700 0.000 0.000 0.738 143 E HN 0.412 nan 8.360 nan 0.000 0.459 144 S N -0.196 115.504 115.700 -0.001 0.000 3.700 144 S HA 0.436 4.906 4.470 0.000 0.000 0.192 144 S C 0.190 174.787 174.600 -0.005 0.000 1.430 144 S CA -0.127 58.070 58.200 -0.004 0.000 0.999 144 S CB 0.525 63.721 63.200 -0.006 0.000 1.411 144 S HN 0.381 nan 8.310 nan 0.000 0.491 145 G N 0.933 109.731 108.800 -0.004 0.000 2.330 145 G HA2 0.284 4.244 3.960 0.000 0.000 0.239 145 G HA3 0.284 4.244 3.960 0.000 0.000 0.239 145 G C 0.020 174.912 174.900 -0.013 0.000 0.818 145 G CA -0.151 44.944 45.100 -0.009 0.000 1.189 145 G HN 1.783 nan 8.290 nan 0.000 0.337 146 A N 1.957 124.775 122.820 -0.003 0.000 2.604 146 A HA 0.841 5.161 4.320 0.000 0.000 0.295 146 A C 0.534 178.138 177.584 0.034 0.000 1.067 146 A CA -0.051 51.986 52.037 -0.000 0.000 0.683 146 A CB 0.999 20.009 19.000 0.016 0.000 1.281 146 A HN 0.489 nan 8.150 nan 0.000 0.407 147 K N 0.110 120.547 120.400 0.062 0.000 2.334 147 K HA 0.370 4.690 4.320 0.000 0.000 0.195 147 K C 0.701 177.466 176.600 0.276 0.000 1.045 147 K CA 0.879 57.277 56.287 0.185 0.000 1.004 147 K CB 0.821 33.489 32.500 0.279 0.000 0.837 147 K HN 0.980 nan 8.250 nan 0.000 0.510 148 G N 0.207 109.173 108.800 0.276 0.000 2.667 148 G HA2 0.621 4.581 3.960 0.000 0.000 0.294 148 G HA3 0.621 4.581 3.960 0.000 0.000 0.294 148 G C -1.975 173.029 174.900 0.173 0.000 1.467 148 G CA -0.460 44.773 45.100 0.223 0.000 0.852 148 G HN 0.088 nan 8.290 nan 0.000 0.521 149 A N 0.826 123.703 122.820 0.095 0.000 2.547 149 A HA 0.909 5.229 4.320 0.000 0.000 0.297 149 A C -0.998 176.591 177.584 0.010 0.000 1.056 149 A CA -0.716 51.368 52.037 0.079 0.000 0.688 149 A CB 2.244 21.274 19.000 0.050 0.000 1.282 149 A HN 0.998 nan 8.150 nan 0.000 0.400 150 K N 1.669 122.094 120.400 0.042 0.000 2.588 150 K HA 0.607 4.927 4.320 0.000 0.000 0.250 150 K C -2.050 174.558 176.600 0.014 0.000 0.972 150 K CA -0.389 55.848 56.287 -0.083 0.000 0.821 150 K CB 2.065 34.473 32.500 -0.154 0.000 1.249 150 K HN 0.551 nan 8.250 nan 0.000 0.442 151 V N 5.638 125.504 119.914 -0.080 0.000 2.540 151 V HA 0.528 4.648 4.120 0.000 0.000 0.302 151 V C -0.331 175.767 176.094 0.006 0.000 1.035 151 V CA -0.775 61.543 62.300 0.031 0.000 0.873 151 V CB 1.731 33.568 31.823 0.023 0.000 0.992 151 V HN 0.697 nan 8.190 nan 0.000 0.428 152 I N 4.845 125.490 120.570 0.126 0.000 2.410 152 I HA 0.434 4.604 4.170 0.000 0.000 0.286 152 I C -0.598 175.619 176.117 0.167 0.000 1.009 152 I CA -0.653 60.738 61.300 0.151 0.000 1.111 152 I CB 1.995 40.105 38.000 0.183 0.000 1.262 152 I HN 0.310 nan 8.210 nan 0.000 0.443 153 V N 5.280 125.280 119.914 0.144 0.000 2.539 153 V HA 0.337 4.457 4.120 0.000 0.000 0.292 153 V C 0.727 176.902 176.094 0.134 0.000 1.045 153 V CA -0.428 61.954 62.300 0.136 0.000 0.945 153 V CB 1.542 33.434 31.823 0.115 0.000 0.993 153 V HN 0.925 nan 8.190 nan 0.000 0.464 154 S N 3.820 119.599 115.700 0.133 0.000 2.207 154 S HA 0.512 4.982 4.470 0.000 0.000 0.226 154 S C 0.530 175.191 174.600 0.100 0.000 1.286 154 S CA 0.184 58.454 58.200 0.115 0.000 1.004 154 S CB 0.051 63.324 63.200 0.122 0.000 0.907 154 S HN 1.140 nan 8.310 nan 0.000 0.443 155 G N -2.487 106.369 108.800 0.093 0.000 2.597 155 G HA2 0.576 4.536 3.960 0.000 0.000 0.317 155 G HA3 0.576 4.536 3.960 0.000 0.000 0.317 155 G C -0.212 174.753 174.900 0.109 0.000 1.230 155 G CA -0.966 44.186 45.100 0.086 0.000 0.996 155 G HN 0.621 nan 8.290 nan 0.000 0.490 156 R N -1.786 118.776 120.500 0.103 0.000 3.584 156 R HA -0.155 4.185 4.340 0.000 0.000 0.488 156 R C 0.564 176.947 176.300 0.137 0.000 0.869 156 R CA 0.494 56.676 56.100 0.137 0.000 1.325 156 R CB -1.972 28.456 30.300 0.213 0.000 2.015 156 R HN 0.588 nan 8.270 nan 0.000 0.489 157 I N 1.851 122.489 120.570 0.115 0.000 3.015 157 I HA -0.176 3.994 4.170 0.000 0.000 0.309 157 I C 1.647 177.779 176.117 0.027 0.000 1.229 157 I CA 2.094 63.455 61.300 0.102 0.000 1.430 157 I CB -0.044 38.007 38.000 0.085 0.000 1.347 157 I HN 0.586 nan 8.210 nan 0.000 0.544 158 G N 4.368 113.165 108.800 -0.005 0.000 2.162 158 G HA2 -0.186 3.774 3.960 0.000 0.000 0.260 158 G HA3 -0.186 3.774 3.960 0.000 0.000 0.260 158 G C 0.997 175.686 174.900 -0.352 0.000 0.976 158 G CA 0.202 45.227 45.100 -0.124 0.000 0.655 158 G HN 1.626 nan 8.290 nan 0.000 0.533 159 G N -0.814 107.657 108.800 -0.548 0.000 2.253 159 G HA2 0.148 4.108 3.960 0.000 0.000 0.251 159 G HA3 0.148 4.108 3.960 0.000 0.000 0.251 159 G C 1.179 175.943 174.900 -0.228 0.000 0.998 159 G CA 1.228 45.884 45.100 -0.741 0.000 0.621 159 G HN 2.373 nan 8.290 nan 0.000 0.524 160 A N 0.499 123.238 122.820 -0.134 0.000 2.598 160 A HA 0.392 4.712 4.320 0.000 0.000 0.239 160 A C 1.197 178.773 177.584 -0.013 0.000 1.032 160 A CA 1.686 53.689 52.037 -0.056 0.000 0.760 160 A CB 0.022 19.003 19.000 -0.031 0.000 0.946 160 A HN 0.727 nan 8.150 nan 0.000 0.512 161 E N 0.820 121.016 120.200 -0.006 0.000 2.160 161 E HA -0.198 4.152 4.350 0.000 0.000 0.195 161 E C 0.827 177.439 176.600 0.019 0.000 0.991 161 E CA 1.183 57.591 56.400 0.014 0.000 0.810 161 E CB 0.071 29.776 29.700 0.009 0.000 0.742 161 E HN 0.748 nan 8.360 nan 0.000 0.466 162 Q N 0.559 120.367 119.800 0.012 0.000 2.307 162 Q HA 0.205 4.545 4.340 0.000 0.000 0.261 162 Q C -1.296 174.720 176.000 0.026 0.000 1.051 162 Q CA -0.018 55.795 55.803 0.015 0.000 0.911 162 Q CB 1.081 29.824 28.738 0.009 0.000 1.227 162 Q HN 0.205 nan 8.270 nan 0.000 0.418 163 A N 5.921 128.760 122.820 0.031 0.000 2.438 163 A HA 0.326 4.646 4.320 0.000 0.000 0.280 163 A C -0.092 177.514 177.584 0.036 0.000 1.160 163 A CA -0.182 51.880 52.037 0.042 0.000 0.821 163 A CB 0.095 19.120 19.000 0.042 0.000 1.101 163 A HN 0.875 nan 8.150 nan 0.000 0.515 164 R N 0.619 121.145 120.500 0.043 0.000 2.748 164 R HA 0.746 5.086 4.340 0.000 0.000 0.220 164 R C -0.349 175.982 176.300 0.052 0.000 1.404 164 R CA -0.329 55.795 56.100 0.041 0.000 1.039 164 R CB 0.743 31.067 30.300 0.041 0.000 1.904 164 R HN 0.583 nan 8.270 nan 0.000 0.529 165 T N 0.692 115.281 114.554 0.058 0.000 3.422 165 T HA 0.130 4.480 4.350 0.000 0.000 0.327 165 T C -1.575 173.192 174.700 0.112 0.000 0.840 165 T CA -0.544 61.602 62.100 0.076 0.000 1.126 165 T CB 0.666 69.563 68.868 0.049 0.000 1.008 165 T HN 0.390 nan 8.240 nan 0.000 0.485 166 E N 2.964 123.242 120.200 0.130 0.000 2.313 166 E HA 0.570 4.920 4.350 0.000 0.000 0.276 166 E C -1.354 175.384 176.600 0.229 0.000 1.031 166 E CA -0.331 56.164 56.400 0.158 0.000 0.857 166 E CB 0.682 30.452 29.700 0.116 0.000 1.040 166 E HN 0.647 nan 8.360 nan 0.000 0.408 167 W N 3.878 125.184 121.300 0.009 0.000 3.042 167 W HA 0.664 5.324 4.660 0.000 0.000 0.337 167 W C -1.817 174.699 176.519 -0.005 0.000 1.086 167 W CA -0.407 56.933 57.345 -0.007 0.000 1.236 167 W CB 1.171 30.616 29.460 -0.026 0.000 1.381 167 W HN 0.595 nan 8.180 nan 0.000 0.472 168 A N 4.044 126.487 122.820 -0.628 0.000 2.513 168 A HA 0.941 5.261 4.320 0.000 0.000 0.296 168 A C -1.575 175.592 177.584 -0.695 0.000 1.052 168 A CA -0.064 51.592 52.037 -0.635 0.000 0.714 168 A CB 0.956 19.809 19.000 -0.244 0.000 1.279 168 A HN 1.563 nan 8.150 nan 0.000 0.397 169 A N 1.233 123.637 122.820 -0.692 0.000 2.588 169 A HA 0.957 5.277 4.320 0.000 0.000 0.290 169 A C -0.831 176.600 177.584 -0.255 0.000 1.136 169 A CA -0.342 51.428 52.037 -0.446 0.000 0.681 169 A CB 1.637 20.326 19.000 -0.518 0.000 1.282 169 A HN 1.257 nan 8.150 nan 0.000 0.421 170 Q N -1.282 118.434 119.800 -0.140 0.000 2.630 170 Q HA 0.500 4.840 4.340 0.000 0.000 0.295 170 Q C 0.431 176.419 176.000 -0.020 0.000 0.944 170 Q CA 0.264 56.025 55.803 -0.069 0.000 0.766 170 Q CB 1.697 30.407 28.738 -0.048 0.000 1.471 170 Q HN 2.666 nan 8.270 nan 0.000 0.416 171 G N 1.391 110.192 108.800 0.002 0.000 2.565 171 G HA2 -0.299 3.661 3.960 0.000 0.000 0.295 171 G HA3 -0.299 3.661 3.960 0.000 0.000 0.295 171 G C -0.744 174.159 174.900 0.005 0.000 1.165 171 G CA 0.391 45.509 45.100 0.030 0.000 0.977 171 G HN 0.609 nan 8.290 nan 0.000 0.546 172 R N -1.174 119.325 120.500 -0.001 0.000 2.673 172 R HA 0.602 4.942 4.340 0.000 0.000 0.281 172 R C -1.463 174.726 176.300 -0.185 0.000 0.991 172 R CA -0.664 55.369 56.100 -0.111 0.000 0.896 172 R CB 2.775 32.963 30.300 -0.186 0.000 1.201 172 R HN 0.587 nan 8.270 nan 0.000 0.457 173 V N 2.774 122.581 119.914 -0.179 0.000 2.558 173 V HA 0.226 4.346 4.120 0.000 0.000 0.261 173 V C -2.429 173.575 176.094 -0.150 0.000 0.958 173 V CA -1.445 60.767 62.300 -0.147 0.000 0.852 173 V CB 1.308 33.130 31.823 -0.001 0.000 1.067 173 V HN 0.654 nan 8.190 nan 0.000 0.468 174 P HA 0.354 nan 4.420 nan 0.000 0.275 174 P C 0.470 177.765 177.300 -0.008 0.000 1.276 174 P CA 0.050 63.069 63.100 -0.136 0.000 0.782 174 P CB 0.807 32.406 31.700 -0.168 0.000 0.851 175 L N 1.698 122.918 121.223 -0.005 0.000 2.640 175 L HA 0.155 4.495 4.340 0.000 0.000 0.230 175 L C 1.350 178.379 176.870 0.265 0.000 1.123 175 L CA 0.369 55.275 54.840 0.111 0.000 0.900 175 L CB -0.457 41.634 42.059 0.054 0.000 1.146 175 L HN 0.548 nan 8.230 nan 0.000 0.484 176 H N -1.576 117.552 119.070 0.097 0.000 2.652 176 H HA 0.206 4.762 4.556 0.000 0.000 0.274 176 H C 0.084 175.557 175.328 0.241 0.000 1.021 176 H CA -0.353 55.785 56.048 0.150 0.000 1.187 176 H CB 0.791 30.584 29.762 0.052 0.000 1.505 176 H HN 0.085 nan 8.280 nan 0.000 0.530 177 T N 1.985 116.713 114.554 0.290 0.000 2.837 177 T HA 0.072 4.422 4.350 0.000 0.000 0.285 177 T C 1.060 175.850 174.700 0.150 0.000 0.984 177 T CA -0.498 61.708 62.100 0.177 0.000 1.049 177 T CB 1.788 70.713 68.868 0.094 0.000 0.947 177 T HN 0.090 nan 8.240 nan 0.000 0.472 178 L N 2.671 123.922 121.223 0.045 0.000 2.162 178 L HA 0.100 4.440 4.340 0.000 0.000 0.205 178 L C 2.177 179.047 176.870 -0.001 0.000 1.086 178 L CA 1.401 56.200 54.840 -0.068 0.000 0.778 178 L CB -0.810 41.149 42.059 -0.166 0.000 0.928 178 L HN 0.687 nan 8.230 nan 0.000 0.446 179 R N -0.042 120.483 120.500 0.041 0.000 3.385 179 R HA 0.256 4.596 4.340 0.000 0.000 0.236 179 R C 1.242 177.635 176.300 0.155 0.000 1.663 179 R CA 0.591 56.734 56.100 0.071 0.000 1.444 179 R CB -0.448 29.891 30.300 0.065 0.000 1.218 179 R HN 0.110 nan 8.270 nan 0.000 0.575 180 A N 1.772 124.700 122.820 0.180 0.000 1.871 180 A HA -0.092 4.228 4.320 0.000 0.000 0.211 180 A C 1.037 178.800 177.584 0.298 0.000 1.207 180 A CA 0.574 52.822 52.037 0.351 0.000 0.620 180 A CB -0.155 19.013 19.000 0.280 0.000 0.860 180 A HN 0.620 nan 8.150 nan 0.000 0.450 181 N N -0.815 117.970 118.700 0.142 0.000 2.727 181 N HA -0.144 4.596 4.740 0.000 0.000 0.251 181 N C -0.852 174.700 175.510 0.070 0.000 1.040 181 N CA 0.636 53.720 53.050 0.057 0.000 0.712 181 N CB -1.783 36.694 38.487 -0.017 0.000 0.912 181 N HN 0.471 nan 8.380 nan 0.000 0.545 182 I N 0.276 120.944 120.570 0.163 0.000 2.312 182 I HA 0.175 4.345 4.170 0.000 0.000 0.290 182 I C 0.575 176.771 176.117 0.131 0.000 1.008 182 I CA -0.927 60.493 61.300 0.201 0.000 1.226 182 I CB 0.947 39.137 38.000 0.317 0.000 1.371 182 I HN 0.189 nan 8.210 nan 0.000 0.468 183 D N 5.791 126.250 120.400 0.098 0.000 2.414 183 D HA 0.080 4.720 4.640 0.000 0.000 0.242 183 D C -1.228 175.144 176.300 0.120 0.000 1.129 183 D CA 0.636 54.685 54.000 0.082 0.000 0.885 183 D CB 0.675 41.502 40.800 0.045 0.000 1.198 183 D HN 0.340 nan 8.370 nan 0.000 0.437 184 Y N 1.337 121.603 120.300 -0.057 0.000 2.504 184 Y HA 0.589 5.139 4.550 0.000 0.000 0.344 184 Y C -0.671 175.215 175.900 -0.023 0.000 1.023 184 Y CA -0.632 57.400 58.100 -0.113 0.000 1.020 184 Y CB 1.975 40.319 38.460 -0.194 0.000 1.282 184 Y HN 0.410 nan 8.280 nan 0.000 0.454 185 G N 4.014 112.398 108.800 -0.695 0.000 2.759 185 G HA2 0.451 4.411 3.960 0.000 0.000 0.297 185 G HA3 0.451 4.411 3.960 0.000 0.000 0.297 185 G C -2.651 171.954 174.900 -0.490 0.000 1.434 185 G CA -0.749 44.035 45.100 -0.527 0.000 0.980 185 G HN 0.592 nan 8.290 nan 0.000 0.531 186 F N 2.930 122.600 119.950 -0.466 0.000 2.366 186 F HA 0.776 5.303 4.527 0.000 0.000 0.366 186 F C 0.093 175.822 175.800 -0.118 0.000 1.096 186 F CA -1.315 56.527 58.000 -0.262 0.000 1.060 186 F CB 1.055 39.939 39.000 -0.193 0.000 1.282 186 F HN 0.693 nan 8.300 nan 0.000 0.450 187 A N 5.925 128.436 122.820 -0.514 0.000 2.295 187 A HA 0.708 5.028 4.320 0.000 0.000 0.318 187 A C -0.587 176.592 177.584 -0.674 0.000 1.134 187 A CA -0.620 51.097 52.037 -0.534 0.000 0.827 187 A CB 0.814 19.684 19.000 -0.217 0.000 1.136 187 A HN 0.788 nan 8.150 nan 0.000 0.493 188 L N 0.313 121.230 121.223 -0.509 0.000 2.644 188 L HA 0.897 5.237 4.340 0.000 0.000 0.187 188 L C 0.780 177.559 176.870 -0.152 0.000 1.767 188 L CA 0.881 55.521 54.840 -0.335 0.000 3.065 188 L CB -0.363 41.526 42.059 -0.283 0.000 2.923 188 L HN 1.342 nan 8.230 nan 0.000 0.799 189 A N -0.453 122.295 122.820 -0.120 0.000 2.592 189 A HA 0.376 4.696 4.320 0.000 0.000 0.298 189 A C -0.709 176.817 177.584 -0.097 0.000 0.885 189 A CA -0.588 51.396 52.037 -0.088 0.000 0.663 189 A CB 0.195 19.162 19.000 -0.055 0.000 1.182 189 A HN 0.554 nan 8.150 nan 0.000 0.377 190 R N 1.231 121.663 120.500 -0.113 0.000 2.635 190 R HA 0.250 4.590 4.340 0.000 0.000 0.393 190 R C 0.391 176.590 176.300 -0.169 0.000 1.070 190 R CA 0.303 56.330 56.100 -0.121 0.000 1.118 190 R CB 0.928 31.172 30.300 -0.093 0.000 1.341 190 R HN 1.066 nan 8.270 nan 0.000 0.628 191 T N -2.178 112.206 114.554 -0.283 0.000 2.716 191 T HA -0.061 4.289 4.350 0.000 0.000 0.335 191 T C 1.462 175.933 174.700 -0.381 0.000 1.081 191 T CA 0.250 62.079 62.100 -0.452 0.000 1.073 191 T CB 0.724 68.937 68.868 -1.092 0.000 0.993 191 T HN 0.063 nan 8.240 nan 0.000 0.547 192 T N 0.151 114.539 114.554 -0.277 0.000 2.962 192 T HA -0.028 4.322 4.350 0.000 0.000 0.270 192 T C 0.660 175.351 174.700 -0.014 0.000 1.088 192 T CA 1.195 63.254 62.100 -0.070 0.000 1.127 192 T CB -0.631 68.274 68.868 0.060 0.000 0.883 192 T HN 0.847 nan 8.240 nan 0.000 0.493 193 Y N 0.671 120.983 120.300 0.020 0.000 2.813 193 Y HA 0.641 5.191 4.550 0.000 0.000 0.378 193 Y C 0.865 176.778 175.900 0.022 0.000 1.023 193 Y CA -0.963 57.148 58.100 0.020 0.000 1.567 193 Y CB -0.532 37.941 38.460 0.021 0.000 1.492 193 Y HN 0.190 nan 8.280 nan 0.000 0.533 194 G N -0.332 108.451 108.800 -0.029 0.000 2.512 194 G HA2 -0.049 3.911 3.960 0.000 0.000 0.210 194 G HA3 -0.049 3.911 3.960 0.000 0.000 0.210 194 G C -1.649 173.203 174.900 -0.080 0.000 1.295 194 G CA -0.596 44.494 45.100 -0.016 0.000 0.934 194 G HN 0.475 nan 8.290 nan 0.000 0.554 195 V N 1.440 121.338 119.914 -0.027 0.000 2.531 195 V HA 0.615 4.735 4.120 0.000 0.000 0.301 195 V C 0.556 176.661 176.094 0.017 0.000 1.034 195 V CA -0.907 61.377 62.300 -0.028 0.000 0.865 195 V CB 1.416 33.236 31.823 -0.005 0.000 0.995 195 V HN 0.765 nan 8.190 nan 0.000 0.424 196 L N 2.924 124.153 121.223 0.010 0.000 2.657 196 L HA 0.880 5.220 4.340 0.000 0.000 0.240 196 L C 0.743 177.676 176.870 0.106 0.000 1.151 196 L CA 0.068 54.946 54.840 0.064 0.000 0.831 196 L CB 1.393 43.487 42.059 0.060 0.000 1.539 196 L HN 0.806 nan 8.230 nan 0.000 0.511 197 G N -0.811 108.080 108.800 0.152 0.000 2.732 197 G HA2 0.562 4.522 3.960 0.000 0.000 0.296 197 G HA3 0.562 4.522 3.960 0.000 0.000 0.296 197 G C -1.981 173.077 174.900 0.263 0.000 1.448 197 G CA -0.258 45.016 45.100 0.289 0.000 0.911 197 G HN 0.265 nan 8.290 nan 0.000 0.528 198 V N 0.747 120.842 119.914 0.302 0.000 2.623 198 V HA 0.559 4.679 4.120 0.000 0.000 0.304 198 V C -0.332 175.975 176.094 0.355 0.000 1.054 198 V CA -1.125 61.315 62.300 0.234 0.000 0.882 198 V CB 1.741 33.618 31.823 0.089 0.000 1.002 198 V HN 0.716 nan 8.190 nan 0.000 0.424 199 K N 2.637 123.249 120.400 0.352 0.000 2.182 199 K HA 0.876 5.196 4.320 0.000 0.000 0.262 199 K C -0.439 176.402 176.600 0.403 0.000 0.957 199 K CA -0.477 56.084 56.287 0.456 0.000 0.842 199 K CB 2.390 35.276 32.500 0.643 0.000 1.099 199 K HN 0.899 nan 8.250 nan 0.000 0.438 200 A N 2.830 125.845 122.820 0.325 0.000 2.343 200 A HA 0.563 4.883 4.320 0.000 0.000 0.316 200 A C -1.653 176.113 177.584 0.305 0.000 1.104 200 A CA -0.580 51.621 52.037 0.273 0.000 0.768 200 A CB 0.471 19.527 19.000 0.093 0.000 1.213 200 A HN 0.676 nan 8.150 nan 0.000 0.456 201 Y N 2.611 123.021 120.300 0.184 0.000 2.594 201 Y HA 0.397 4.947 4.550 0.000 0.000 0.338 201 Y C -0.282 175.701 175.900 0.140 0.000 1.019 201 Y CA -0.618 57.593 58.100 0.185 0.000 1.306 201 Y CB 1.127 39.664 38.460 0.128 0.000 1.094 201 Y HN 0.540 nan 8.280 nan 0.000 0.534 202 I N 4.087 124.790 120.570 0.222 0.000 2.310 202 I HA 0.139 4.309 4.170 0.000 0.000 0.287 202 I C -0.311 175.922 176.117 0.194 0.000 1.073 202 I CA -0.719 60.684 61.300 0.172 0.000 1.216 202 I CB 0.327 38.383 38.000 0.093 0.000 1.415 202 I HN 0.334 nan 8.210 nan 0.000 0.480 203 F N 7.149 127.150 119.950 0.086 0.000 2.495 203 F HA 0.321 4.848 4.527 0.000 0.000 0.365 203 F C -0.084 175.745 175.800 0.048 0.000 1.090 203 F CA 0.241 58.283 58.000 0.070 0.000 1.235 203 F CB 0.579 39.618 39.000 0.065 0.000 1.119 203 F HN 0.308 nan 8.300 nan 0.000 0.562 204 L N 3.627 124.417 121.223 -0.721 0.000 2.615 204 L HA 0.545 4.885 4.340 0.000 0.000 0.206 204 L C 0.953 177.269 176.870 -0.923 0.000 1.581 204 L CA -0.498 53.977 54.840 -0.609 0.000 3.015 204 L CB -0.572 41.318 42.059 -0.281 0.000 2.814 204 L HN 0.656 nan 8.230 nan 0.000 0.914 205 G N -0.334 108.157 108.800 -0.515 0.000 2.377 205 G HA2 0.324 4.284 3.960 0.000 0.000 0.299 205 G HA3 0.324 4.284 3.960 0.000 0.000 0.299 205 G C -0.535 174.225 174.900 -0.234 0.000 1.150 205 G CA -0.248 44.649 45.100 -0.339 0.000 0.847 205 G HN 0.357 nan 8.290 nan 0.000 0.501 206 E N 0.193 120.377 120.200 -0.027 0.000 4.068 206 E HA 0.138 4.488 4.350 0.000 0.000 0.355 206 E C 0.773 177.422 176.600 0.081 0.000 1.511 206 E CA -0.256 56.245 56.400 0.168 0.000 1.957 206 E CB 0.296 30.131 29.700 0.225 0.000 1.345 206 E HN 0.322 nan 8.360 nan 0.000 0.796 207 V N -0.863 119.102 119.914 0.086 0.000 5.451 207 V HA -0.232 3.888 4.120 0.000 0.000 0.205 207 V C 0.375 176.488 176.094 0.031 0.000 0.716 207 V CA 1.576 63.907 62.300 0.050 0.000 0.575 207 V CB -2.849 28.997 31.823 0.038 0.000 0.225 207 V HN 0.535 nan 8.190 nan 0.000 0.491 208 I N 0.000 120.590 120.570 0.034 0.000 2.984 208 I HA 0.000 4.170 4.170 0.000 0.000 0.288 208 I CA 0.000 nan 61.300 nan 0.000 1.566 208 I CB 0.000 nan 38.000 nan 0.000 1.214 208 I HN 0.000 nan 8.210 nan 0.000 0.494