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 2uxb_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 0.000 174.904 174.900 0.006 0.000 0.946 2 G CA 0.000 45.105 45.100 0.008 0.000 0.502 3 N N 1.023 119.725 118.700 0.004 0.000 2.897 3 N HA -0.256 4.484 4.740 -0.000 0.000 0.349 3 N C 0.201 175.703 175.510 -0.015 0.000 1.143 3 N CA 1.418 54.468 53.050 -0.000 0.000 1.647 3 N CB -0.461 38.039 38.487 0.023 0.000 0.857 3 N HN 1.500 nan 8.380 nan 0.000 0.631 4 K N -2.664 117.713 120.400 -0.038 0.000 1.209 4 K HA -0.273 4.047 4.320 -0.000 0.000 0.657 4 K C -0.498 176.035 176.600 -0.111 0.000 2.545 4 K CA 1.241 57.478 56.287 -0.082 0.000 1.858 4 K CB -0.781 31.709 32.500 -0.017 0.000 2.729 4 K HN 0.581 nan 8.250 nan 0.000 0.249 5 I N -1.397 119.074 120.570 -0.166 0.000 4.936 5 I HA 0.495 4.665 4.170 -0.000 0.000 0.163 5 I C 0.348 176.424 176.117 -0.068 0.000 0.947 5 I CA 0.059 61.272 61.300 -0.145 0.000 1.916 5 I CB -0.090 37.755 38.000 -0.259 0.000 1.268 5 I HN 0.848 nan 8.210 nan 0.000 0.429 6 H N 1.399 120.357 119.070 -0.186 0.000 3.018 6 H HA 0.388 4.944 4.556 -0.000 0.000 0.334 6 H C -2.344 172.886 175.328 -0.163 0.000 0.983 6 H CA -1.893 53.992 56.048 -0.273 0.000 1.363 6 H CB 2.096 31.651 29.762 -0.345 0.000 1.668 6 H HN 0.256 nan 8.280 nan 0.000 0.513 7 P HA -0.252 nan 4.420 nan 0.000 0.218 7 P C 1.267 178.644 177.300 0.129 0.000 1.152 7 P CA 1.410 64.572 63.100 0.103 0.000 0.857 7 P CB 0.805 32.493 31.700 -0.019 0.000 0.787 8 I N -0.334 120.406 120.570 0.283 0.000 2.130 8 I HA -0.108 4.062 4.170 -0.000 0.000 0.234 8 I C 2.846 178.872 176.117 -0.152 0.000 1.067 8 I CA 1.654 62.985 61.300 0.052 0.000 1.339 8 I CB -1.402 36.690 38.000 0.152 0.000 1.073 8 I HN -0.012 nan 8.210 nan 0.000 0.405 9 G N 1.061 109.662 108.800 -0.331 0.000 2.553 9 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.218 9 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.218 9 G C 1.577 176.395 174.900 -0.137 0.000 1.195 9 G CA 0.857 45.760 45.100 -0.329 0.000 0.779 9 G HN 0.349 nan 8.290 nan 0.000 0.577 10 F N 1.259 121.103 119.950 -0.177 0.000 2.411 10 F HA 0.006 4.533 4.527 -0.000 0.000 0.299 10 F C 2.392 178.108 175.800 -0.140 0.000 1.077 10 F CA 1.170 59.090 58.000 -0.134 0.000 1.439 10 F CB 0.019 38.957 39.000 -0.102 0.000 1.085 10 F HN 0.085 nan 8.300 nan 0.000 0.564 11 R N -1.223 119.108 120.500 -0.281 0.000 2.369 11 R HA 0.204 4.544 4.340 -0.000 0.000 0.210 11 R C 2.178 178.263 176.300 -0.359 0.000 0.881 11 R CA 0.199 56.069 56.100 -0.383 0.000 1.031 11 R CB 0.036 30.155 30.300 -0.303 0.000 1.184 11 R HN 0.247 nan 8.270 nan 0.000 0.581 12 L N 0.081 121.050 121.223 -0.424 0.000 2.195 12 L HA -0.353 3.987 4.340 -0.000 0.000 0.225 12 L C 2.214 178.708 176.870 -0.626 0.000 1.096 12 L CA 1.917 56.343 54.840 -0.690 0.000 0.814 12 L CB -1.038 40.416 42.059 -1.009 0.000 0.901 12 L HN 0.418 nan 8.230 nan 0.000 0.446 13 G N 0.111 108.681 108.800 -0.383 0.000 2.604 13 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.216 13 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.216 13 G C 1.109 175.923 174.900 -0.143 0.000 1.265 13 G CA 0.891 45.889 45.100 -0.170 0.000 0.804 13 G HN 0.093 nan 8.290 nan 0.000 0.579 14 I N 1.088 121.551 120.570 -0.178 0.000 2.634 14 I HA 0.077 4.247 4.170 -0.000 0.000 0.158 14 I C 1.946 177.973 176.117 -0.151 0.000 1.448 14 I CA 0.606 61.819 61.300 -0.146 0.000 0.625 14 I CB -1.769 36.128 38.000 -0.171 0.000 1.879 14 I HN 0.327 nan 8.210 nan 0.000 1.058 15 T N 0.922 115.386 114.554 -0.149 0.000 2.848 15 T HA 0.011 4.361 4.350 -0.000 0.000 0.340 15 T C 0.427 175.032 174.700 -0.159 0.000 1.091 15 T CA -0.048 61.971 62.100 -0.134 0.000 1.123 15 T CB 0.177 68.960 68.868 -0.142 0.000 1.042 15 T HN 0.711 nan 8.240 nan 0.000 0.544 16 R N 1.722 122.145 120.500 -0.127 0.000 1.282 16 R HA -0.121 4.219 4.340 -0.000 0.000 0.415 16 R C -1.325 174.864 176.300 -0.184 0.000 1.333 16 R CA 1.055 57.072 56.100 -0.139 0.000 1.160 16 R CB -1.590 28.616 30.300 -0.156 0.000 3.395 16 R HN 0.935 nan 8.270 nan 0.000 0.494 17 D N 3.330 123.660 120.400 -0.117 0.000 2.506 17 D HA 0.362 5.002 4.640 -0.000 0.000 0.254 17 D C 0.435 176.694 176.300 -0.067 0.000 1.089 17 D CA -0.387 53.572 54.000 -0.067 0.000 1.050 17 D CB 0.324 41.193 40.800 0.114 0.000 1.221 17 D HN 0.305 nan 8.370 nan 0.000 0.589 18 W N 0.627 121.886 121.300 -0.067 0.000 2.042 18 W HA -0.011 4.649 4.660 -0.000 0.000 0.358 18 W C 1.398 177.877 176.519 -0.066 0.000 1.325 18 W CA 0.180 57.477 57.345 -0.081 0.000 1.311 18 W CB 0.409 29.800 29.460 -0.114 0.000 1.210 18 W HN 0.543 nan 8.180 nan 0.000 0.620 19 E N 0.043 120.343 120.200 0.167 0.000 2.474 19 E HA 0.074 4.424 4.350 -0.000 0.000 0.195 19 E C -0.383 176.251 176.600 0.057 0.000 1.039 19 E CA 0.291 56.744 56.400 0.089 0.000 0.881 19 E CB 0.372 30.108 29.700 0.059 0.000 0.970 19 E HN 0.158 nan 8.360 nan 0.000 0.486 20 S N -0.934 114.777 115.700 0.018 0.000 2.579 20 S HA 0.474 4.944 4.470 -0.000 0.000 0.272 20 S C -0.035 174.413 174.600 -0.254 0.000 1.141 20 S CA -0.853 57.244 58.200 -0.172 0.000 0.843 20 S CB 1.757 64.705 63.200 -0.420 0.000 1.122 20 S HN 0.027 nan 8.310 nan 0.000 0.468 21 R N 0.252 120.571 120.500 -0.302 0.000 2.576 21 R HA 0.118 4.458 4.340 -0.000 0.000 0.237 21 R C 0.035 176.222 176.300 -0.189 0.000 0.917 21 R CA -0.007 55.957 56.100 -0.226 0.000 1.002 21 R CB 0.043 30.308 30.300 -0.059 0.000 1.428 21 R HN 0.826 nan 8.270 nan 0.000 0.603 22 W N 1.758 123.026 121.300 -0.053 0.000 2.314 22 W HA 0.020 4.680 4.660 -0.000 0.000 0.339 22 W C -0.597 175.910 176.519 -0.020 0.000 1.293 22 W CA -0.353 56.963 57.345 -0.049 0.000 1.288 22 W CB -0.165 29.242 29.460 -0.088 0.000 1.186 22 W HN -0.038 nan 8.180 nan 0.000 0.566 23 Y N 4.476 124.933 120.300 0.261 0.000 2.587 23 Y HA 0.523 5.073 4.550 -0.000 0.000 0.328 23 Y C 0.129 176.186 175.900 0.261 0.000 0.980 23 Y CA -1.390 56.830 58.100 0.199 0.000 1.272 23 Y CB 0.136 38.633 38.460 0.063 0.000 1.094 23 Y HN 0.534 nan 8.280 nan 0.000 0.503 24 A N 3.759 126.697 122.820 0.197 0.000 3.720 24 A HA 0.901 5.221 4.320 -0.000 0.000 0.157 24 A C 0.515 177.996 177.584 -0.172 0.000 1.736 24 A CA 0.084 52.083 52.037 -0.062 0.000 1.289 24 A CB -0.750 18.282 19.000 0.053 0.000 1.598 24 A HN 1.562 nan 8.150 nan 0.000 0.692 25 G N -2.240 106.624 108.800 0.108 0.000 2.226 25 G HA2 0.464 4.424 3.960 -0.000 0.000 0.257 25 G HA3 0.464 4.424 3.960 -0.000 0.000 0.257 25 G C -0.107 174.849 174.900 0.092 0.000 1.732 25 G CA 0.164 45.331 45.100 0.112 0.000 0.914 25 G HN 0.873 nan 8.290 nan 0.000 0.742 26 K N 0.257 120.709 120.400 0.087 0.000 5.335 26 K HA -0.339 3.981 4.320 -0.000 0.000 0.272 26 K C 1.911 178.539 176.600 0.046 0.000 0.665 26 K CA 2.392 58.708 56.287 0.047 0.000 0.885 26 K CB -1.328 31.191 32.500 0.033 0.000 0.784 26 K HN 1.091 nan 8.250 nan 0.000 0.859 27 K N 2.644 123.070 120.400 0.044 0.000 2.437 27 K HA 0.147 4.467 4.320 -0.000 0.000 0.198 27 K C 1.703 178.373 176.600 0.117 0.000 1.024 27 K CA 0.615 56.937 56.287 0.059 0.000 1.148 27 K CB 0.277 32.815 32.500 0.062 0.000 0.860 27 K HN 0.448 nan 8.250 nan 0.000 0.515 28 Q N -0.063 119.790 119.800 0.088 0.000 2.514 28 Q HA 0.025 4.365 4.340 -0.000 0.000 0.208 28 Q C 1.472 177.506 176.000 0.056 0.000 0.938 28 Q CA 0.182 56.026 55.803 0.068 0.000 0.892 28 Q CB -0.417 28.309 28.738 -0.020 0.000 1.050 28 Q HN 0.272 nan 8.270 nan 0.000 0.595 29 Y N 3.149 123.451 120.300 0.003 0.000 2.062 29 Y HA -0.323 4.227 4.550 -0.000 0.000 0.276 29 Y C 2.086 178.016 175.900 0.050 0.000 1.189 29 Y CA 2.165 60.339 58.100 0.122 0.000 1.130 29 Y CB 0.053 38.627 38.460 0.191 0.000 0.959 29 Y HN 0.049 nan 8.280 nan 0.000 0.499 30 R N -0.852 119.769 120.500 0.201 0.000 2.425 30 R HA -0.142 4.198 4.340 -0.000 0.000 0.206 30 R C 0.458 176.576 176.300 -0.303 0.000 1.117 30 R CA 1.467 57.542 56.100 -0.041 0.000 1.098 30 R CB -0.557 29.617 30.300 -0.209 0.000 0.843 30 R HN 0.518 nan 8.270 nan 0.000 0.480 31 H N -0.138 118.937 119.070 0.009 0.000 2.312 31 H HA 0.170 4.726 4.556 -0.000 0.000 0.215 31 H C 1.944 177.144 175.328 -0.213 0.000 0.870 31 H CA 0.012 56.010 56.048 -0.083 0.000 0.982 31 H CB 0.014 29.712 29.762 -0.107 0.000 1.330 31 H HN 0.034 nan 8.280 nan 0.000 0.399 32 L N 2.334 123.351 121.223 -0.344 0.000 2.351 32 L HA -0.137 4.203 4.340 -0.000 0.000 0.220 32 L C 2.277 178.808 176.870 -0.565 0.000 1.127 32 L CA 1.288 55.584 54.840 -0.906 0.000 0.786 32 L CB -0.265 40.557 42.059 -2.061 0.000 0.914 32 L HN 0.218 nan 8.230 nan 0.000 0.443 33 L N -3.457 117.744 121.223 -0.036 0.000 2.500 33 L HA 0.084 4.424 4.340 -0.000 0.000 0.219 33 L C 2.282 179.241 176.870 0.148 0.000 1.057 33 L CA 0.375 55.399 54.840 0.307 0.000 0.854 33 L CB -0.260 42.042 42.059 0.404 0.000 1.078 33 L HN 0.026 nan 8.230 nan 0.000 0.480 34 L N 1.355 122.636 121.223 0.096 0.000 2.197 34 L HA -0.243 4.097 4.340 -0.000 0.000 0.215 34 L C 2.584 179.493 176.870 0.065 0.000 1.095 34 L CA 2.360 57.254 54.840 0.089 0.000 0.764 34 L CB -0.067 42.067 42.059 0.124 0.000 0.897 34 L HN 0.701 nan 8.230 nan 0.000 0.436 35 E N -1.970 118.251 120.200 0.036 0.000 2.162 35 E HA -0.166 4.184 4.350 -0.000 0.000 0.193 35 E C 1.512 178.140 176.600 0.048 0.000 0.953 35 E CA 0.492 56.902 56.400 0.016 0.000 0.849 35 E CB -0.312 29.364 29.700 -0.040 0.000 0.810 35 E HN 0.268 nan 8.360 nan 0.000 0.470 36 D N 1.082 121.538 120.400 0.095 0.000 2.172 36 D HA -0.196 4.444 4.640 -0.000 0.000 0.196 36 D C 1.819 178.181 176.300 0.104 0.000 0.999 36 D CA 1.425 55.512 54.000 0.146 0.000 0.856 36 D CB -0.116 40.843 40.800 0.266 0.000 0.934 36 D HN 0.162 nan 8.370 nan 0.000 0.453 37 Q N -0.474 119.383 119.800 0.094 0.000 2.311 37 Q HA 0.064 4.404 4.340 -0.000 0.000 0.203 37 Q C 1.866 177.898 176.000 0.054 0.000 0.954 37 Q CA 0.636 56.482 55.803 0.072 0.000 0.885 37 Q CB 0.217 28.998 28.738 0.072 0.000 0.963 37 Q HN 0.116 nan 8.270 nan 0.000 0.471 38 R N -0.324 120.205 120.500 0.048 0.000 2.100 38 R HA 0.101 4.441 4.340 -0.000 0.000 0.220 38 R C 2.071 178.390 176.300 0.031 0.000 1.091 38 R CA 0.610 56.730 56.100 0.034 0.000 0.986 38 R CB -0.615 29.699 30.300 0.024 0.000 0.888 38 R HN 0.318 nan 8.270 nan 0.000 0.444 39 I N 1.221 121.813 120.570 0.036 0.000 2.036 39 I HA -0.303 3.867 4.170 -0.000 0.000 0.231 39 I C 2.230 178.369 176.117 0.035 0.000 1.044 39 I CA 1.431 62.752 61.300 0.034 0.000 1.315 39 I CB -0.397 37.631 38.000 0.047 0.000 1.051 39 I HN 0.095 nan 8.210 nan 0.000 0.391 40 R N 1.000 121.527 120.500 0.044 0.000 2.388 40 R HA -0.150 4.190 4.340 -0.000 0.000 0.233 40 R C 2.091 178.409 176.300 0.031 0.000 1.156 40 R CA 0.952 57.075 56.100 0.038 0.000 1.036 40 R CB -0.791 29.537 30.300 0.046 0.000 0.847 40 R HN 0.581 nan 8.270 nan 0.000 0.483 41 G N 0.691 109.510 108.800 0.032 0.000 2.443 41 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.219 41 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.219 41 G C 1.351 176.266 174.900 0.025 0.000 1.131 41 G CA 0.247 45.364 45.100 0.028 0.000 0.775 41 G HN 0.189 nan 8.290 nan 0.000 0.547 42 L N -0.605 120.632 121.223 0.023 0.000 2.316 42 L HA 0.232 4.572 4.340 -0.000 0.000 0.207 42 L C 1.590 178.474 176.870 0.024 0.000 1.070 42 L CA -0.122 54.731 54.840 0.023 0.000 0.820 42 L CB -0.007 42.063 42.059 0.020 0.000 0.992 42 L HN 0.057 nan 8.230 nan 0.000 0.466 43 L N 0.174 121.409 121.223 0.021 0.000 2.821 43 L HA -0.076 4.264 4.340 -0.000 0.000 0.254 43 L C 1.411 178.286 176.870 0.008 0.000 1.151 43 L CA 1.316 56.166 54.840 0.018 0.000 0.937 43 L CB -0.962 41.107 42.059 0.017 0.000 1.141 43 L HN 0.280 nan 8.230 nan 0.000 0.425 44 E N -1.851 118.356 120.200 0.012 0.000 3.001 44 E HA 0.045 4.395 4.350 -0.000 0.000 0.211 44 E C 1.468 178.089 176.600 0.035 0.000 1.026 44 E CA -0.254 56.143 56.400 -0.005 0.000 1.614 44 E CB 0.304 29.993 29.700 -0.017 0.000 1.672 44 E HN 0.134 nan 8.360 nan 0.000 0.869 45 K N 1.074 121.497 120.400 0.038 0.000 2.209 45 K HA 0.026 4.346 4.320 -0.000 0.000 0.204 45 K C 0.706 177.343 176.600 0.062 0.000 1.048 45 K CA 1.074 57.390 56.287 0.049 0.000 0.940 45 K CB 0.058 32.579 32.500 0.036 0.000 0.729 45 K HN 0.145 nan 8.250 nan 0.000 0.451 46 E N -0.391 119.843 120.200 0.056 0.000 2.320 46 E HA 0.365 4.715 4.350 -0.000 0.000 0.264 46 E C 0.672 177.318 176.600 0.076 0.000 0.923 46 E CA -0.870 55.566 56.400 0.060 0.000 0.796 46 E CB 1.625 31.349 29.700 0.039 0.000 1.262 46 E HN -0.158 nan 8.360 nan 0.000 0.428 47 L N -0.074 121.198 121.223 0.082 0.000 5.293 47 L HA -0.431 3.909 4.340 -0.000 0.000 0.053 47 L C 1.160 178.144 176.870 0.189 0.000 3.474 47 L CA 2.084 56.981 54.840 0.095 0.000 1.165 47 L CB -1.890 40.208 42.059 0.065 0.000 3.209 47 L HN 0.778 nan 8.230 nan 0.000 1.063 48 Y N -0.852 119.450 120.300 0.003 0.000 2.783 48 Y HA -0.485 4.065 4.550 -0.000 0.000 0.474 48 Y C 2.261 178.158 175.900 -0.005 0.000 1.145 48 Y CA 3.939 62.038 58.100 -0.001 0.000 2.768 48 Y CB -2.081 36.376 38.460 -0.005 0.000 1.125 48 Y HN 0.792 nan 8.280 nan 0.000 0.605 49 S N 1.612 117.529 115.700 0.361 0.000 2.440 49 S HA -0.079 4.391 4.470 -0.000 0.000 0.240 49 S C 1.934 176.601 174.600 0.113 0.000 1.014 49 S CA 2.239 60.541 58.200 0.171 0.000 0.980 49 S CB -1.056 62.164 63.200 0.033 0.000 0.775 49 S HN 1.073 nan 8.310 nan 0.000 0.499 50 A N 1.903 124.783 122.820 0.100 0.000 1.824 50 A HA 0.428 4.748 4.320 -0.000 0.000 0.215 50 A C 2.090 179.708 177.584 0.058 0.000 1.209 50 A CA 1.662 53.736 52.037 0.062 0.000 0.614 50 A CB -1.258 17.772 19.000 0.051 0.000 0.852 50 A HN 0.905 nan 8.150 nan 0.000 0.447 51 G N -2.994 105.839 108.800 0.054 0.000 4.314 51 G HA2 0.445 4.405 3.960 -0.000 0.000 0.166 51 G HA3 0.445 4.405 3.960 -0.000 0.000 0.166 51 G C 0.090 174.999 174.900 0.014 0.000 1.213 51 G CA 0.408 45.531 45.100 0.039 0.000 1.027 51 G HN 1.755 nan 8.290 nan 0.000 0.352 52 L N -0.198 121.035 121.223 0.017 0.000 2.629 52 L HA 0.331 4.671 4.340 -0.000 0.000 0.595 52 L C -0.177 176.701 176.870 0.012 0.000 1.000 52 L CA 1.077 55.917 54.840 0.000 0.000 1.304 52 L CB -1.237 40.788 42.059 -0.057 0.000 1.841 52 L HN 2.148 nan 8.230 nan 0.000 0.901 53 A N 4.832 127.680 122.820 0.048 0.000 5.168 53 A HA 0.777 5.097 4.320 -0.000 0.000 0.202 53 A C -0.480 177.158 177.584 0.089 0.000 0.857 53 A CA -0.334 51.738 52.037 0.059 0.000 0.757 53 A CB 0.687 19.734 19.000 0.077 0.000 1.957 53 A HN 0.666 nan 8.150 nan 0.000 0.959 54 R N 0.699 121.270 120.500 0.118 0.000 2.473 54 R HA 0.225 4.565 4.340 -0.000 0.000 0.315 54 R C -0.860 175.557 176.300 0.196 0.000 0.972 54 R CA 0.192 56.383 56.100 0.152 0.000 1.047 54 R CB -0.201 30.188 30.300 0.148 0.000 0.932 54 R HN 0.361 nan 8.270 nan 0.000 0.411 55 V N 3.789 123.771 119.914 0.113 0.000 2.370 55 V HA 0.013 4.133 4.120 -0.000 0.000 0.279 55 V C -0.448 175.692 176.094 0.077 0.000 1.280 55 V CA -0.584 61.764 62.300 0.079 0.000 1.392 55 V CB 0.051 31.911 31.823 0.061 0.000 1.464 55 V HN 0.567 nan 8.190 nan 0.000 0.525 56 D N 2.664 123.117 120.400 0.089 0.000 2.449 56 D HA 0.029 4.669 4.640 -0.000 0.000 0.278 56 D C 0.251 176.589 176.300 0.063 0.000 1.417 56 D CA 0.643 54.690 54.000 0.079 0.000 1.192 56 D CB -0.005 40.849 40.800 0.091 0.000 1.129 56 D HN 0.419 nan 8.370 nan 0.000 0.539 57 I N 2.738 123.353 120.570 0.075 0.000 2.278 57 I HA 0.046 4.216 4.170 -0.000 0.000 0.296 57 I C 0.913 177.104 176.117 0.125 0.000 1.121 57 I CA -0.139 61.228 61.300 0.111 0.000 1.267 57 I CB 0.182 38.288 38.000 0.176 0.000 1.447 57 I HN 0.158 nan 8.210 nan 0.000 0.509 58 E N 6.840 127.101 120.200 0.102 0.000 2.250 58 E HA 0.626 4.976 4.350 -0.000 0.000 0.269 58 E C -0.485 176.195 176.600 0.133 0.000 1.018 58 E CA -0.844 55.615 56.400 0.099 0.000 0.873 58 E CB 1.735 31.472 29.700 0.060 0.000 1.134 58 E HN 0.479 nan 8.360 nan 0.000 0.403 59 R N -0.225 120.359 120.500 0.140 0.000 2.764 59 R HA 0.594 4.934 4.340 -0.000 0.000 0.270 59 R C -0.462 175.887 176.300 0.082 0.000 1.014 59 R CA -0.492 55.679 56.100 0.118 0.000 0.904 59 R CB 1.787 32.188 30.300 0.168 0.000 1.236 59 R HN 0.585 nan 8.270 nan 0.000 0.466 60 A N 0.101 122.948 122.820 0.046 0.000 2.027 60 A HA 0.580 4.900 4.320 -0.000 0.000 0.196 60 A C -0.112 177.479 177.584 0.012 0.000 1.573 60 A CA 0.717 52.774 52.037 0.033 0.000 1.097 60 A CB 0.935 19.948 19.000 0.023 0.000 1.196 60 A HN 0.664 nan 8.150 nan 0.000 0.462 61 A N -0.048 122.767 122.820 -0.008 0.000 2.001 61 A HA 0.465 4.785 4.320 -0.000 0.000 0.259 61 A C -0.176 177.378 177.584 -0.049 0.000 1.410 61 A CA 0.506 52.524 52.037 -0.031 0.000 1.208 61 A CB -0.468 18.518 19.000 -0.022 0.000 1.163 61 A HN 0.607 nan 8.150 nan 0.000 0.651 62 D N -0.017 120.336 120.400 -0.077 0.000 3.041 62 D HA -0.141 4.499 4.640 -0.000 0.000 0.220 62 D C -0.241 176.014 176.300 -0.075 0.000 1.157 62 D CA 1.617 55.558 54.000 -0.099 0.000 0.876 62 D CB -0.772 39.975 40.800 -0.088 0.000 1.107 62 D HN 0.692 nan 8.370 nan 0.000 0.422 63 N N -0.977 117.692 118.700 -0.052 0.000 2.890 63 N HA 0.717 5.457 4.740 -0.000 0.000 0.317 63 N C -0.220 175.283 175.510 -0.012 0.000 1.355 63 N CA -0.386 52.647 53.050 -0.029 0.000 0.803 63 N CB 2.082 40.562 38.487 -0.012 0.000 1.465 63 N HN -0.050 nan 8.380 nan 0.000 0.591 64 V N -0.755 119.163 119.914 0.006 0.000 3.188 64 V HA 0.709 4.829 4.120 -0.000 0.000 0.305 64 V C -0.993 175.119 176.094 0.030 0.000 1.232 64 V CA -0.874 61.446 62.300 0.033 0.000 1.043 64 V CB 2.003 33.843 31.823 0.028 0.000 1.068 64 V HN 0.843 nan 8.190 nan 0.000 0.439 65 A N 1.712 124.557 122.820 0.042 0.000 3.308 65 A HA 0.639 4.959 4.320 -0.000 0.000 0.275 65 A C -0.407 177.189 177.584 0.019 0.000 0.950 65 A CA -0.262 51.790 52.037 0.026 0.000 0.987 65 A CB 0.283 19.299 19.000 0.028 0.000 1.146 65 A HN 0.702 nan 8.150 nan 0.000 0.488 66 V N 0.441 120.365 119.914 0.017 0.000 2.928 66 V HA 0.095 4.215 4.120 -0.000 0.000 0.307 66 V C 1.035 177.110 176.094 -0.031 0.000 1.105 66 V CA 1.366 63.670 62.300 0.007 0.000 1.223 66 V CB 0.976 32.803 31.823 0.006 0.000 0.930 66 V HN 0.642 nan 8.190 nan 0.000 0.499 67 T N 2.032 116.549 114.554 -0.061 0.000 3.748 67 T HA 0.127 4.477 4.350 -0.000 0.000 0.281 67 T C -0.101 174.456 174.700 -0.238 0.000 0.977 67 T CA -0.344 61.649 62.100 -0.178 0.000 1.056 67 T CB 0.282 69.010 68.868 -0.233 0.000 1.138 67 T HN 0.361 nan 8.240 nan 0.000 0.498 68 V N 4.054 123.908 119.914 -0.099 0.000 2.954 68 V HA -0.132 3.988 4.120 -0.000 0.000 0.254 68 V C 0.852 176.913 176.094 -0.054 0.000 0.947 68 V CA 0.571 62.846 62.300 -0.041 0.000 1.154 68 V CB -1.328 30.486 31.823 -0.014 0.000 0.870 68 V HN 0.610 nan 8.190 nan 0.000 0.470 69 H N 3.130 122.208 119.070 0.012 0.000 2.975 69 H HA 0.376 4.932 4.556 -0.000 0.000 0.303 69 H C -0.028 175.304 175.328 0.007 0.000 1.023 69 H CA 0.186 56.240 56.048 0.010 0.000 1.473 69 H CB 1.091 30.859 29.762 0.009 0.000 1.498 69 H HN 0.443 nan 8.280 nan 0.000 0.549 70 V N 1.676 121.666 119.914 0.127 0.000 3.012 70 V HA 0.296 4.416 4.120 -0.000 0.000 0.307 70 V C 0.518 176.651 176.094 0.065 0.000 1.166 70 V CA -0.679 61.667 62.300 0.077 0.000 0.974 70 V CB 2.006 33.858 31.823 0.047 0.000 1.040 70 V HN 0.795 nan 8.190 nan 0.000 0.428 71 A N 1.989 124.837 122.820 0.047 0.000 2.345 71 A HA 0.335 4.655 4.320 -0.000 0.000 0.225 71 A C 0.762 178.363 177.584 0.028 0.000 1.243 71 A CA 0.241 52.300 52.037 0.036 0.000 0.875 71 A CB -0.030 18.985 19.000 0.026 0.000 0.929 71 A HN 0.707 nan 8.150 nan 0.000 0.502 72 K N 0.430 120.848 120.400 0.030 0.000 3.253 72 K HA 0.186 4.506 4.320 -0.000 0.000 0.174 72 K C -2.222 174.392 176.600 0.023 0.000 1.071 72 K CA -1.325 54.977 56.287 0.024 0.000 0.836 72 K CB 1.323 33.839 32.500 0.026 0.000 0.922 72 K HN 0.111 nan 8.250 nan 0.000 0.565 73 P HA -0.212 nan 4.420 nan 0.000 0.224 73 P C 1.314 178.622 177.300 0.013 0.000 1.142 73 P CA 1.128 64.238 63.100 0.016 0.000 0.778 73 P CB 0.295 32.003 31.700 0.013 0.000 0.764 74 G N 1.314 110.122 108.800 0.013 0.000 2.628 74 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.217 74 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.217 74 G C 1.565 176.472 174.900 0.011 0.000 1.240 74 G CA 1.530 46.636 45.100 0.011 0.000 0.792 74 G HN 0.227 nan 8.290 nan 0.000 0.593 75 V N 0.893 120.816 119.914 0.015 0.000 3.186 75 V HA -0.093 4.027 4.120 -0.000 0.000 0.270 75 V C 2.520 178.624 176.094 0.017 0.000 1.149 75 V CA 1.012 63.322 62.300 0.016 0.000 1.160 75 V CB -0.570 31.266 31.823 0.022 0.000 0.758 75 V HN 0.244 nan 8.190 nan 0.000 0.516 76 V N -0.513 119.410 119.914 0.015 0.000 2.388 76 V HA -0.056 4.064 4.120 -0.000 0.000 0.217 76 V C 2.142 178.241 176.094 0.008 0.000 1.085 76 V CA 0.939 63.247 62.300 0.012 0.000 1.092 76 V CB -0.442 31.387 31.823 0.010 0.000 0.695 76 V HN 0.210 nan 8.190 nan 0.000 0.482 77 I N 0.242 120.815 120.570 0.005 0.000 2.053 77 I HA -0.067 4.103 4.170 -0.000 0.000 0.227 77 I C 1.458 177.578 176.117 0.004 0.000 1.017 77 I CA 2.673 63.975 61.300 0.003 0.000 1.315 77 I CB -1.722 36.279 38.000 0.002 0.000 1.036 77 I HN 0.726 nan 8.210 nan 0.000 0.386 78 G N 0.497 109.300 108.800 0.004 0.000 2.204 78 G HA2 -0.105 3.855 3.960 -0.000 0.000 0.153 78 G HA3 -0.105 3.855 3.960 -0.000 0.000 0.153 78 G C 0.152 175.054 174.900 0.003 0.000 1.295 78 G CA -0.050 45.053 45.100 0.004 0.000 1.257 78 G HN 0.467 nan 8.290 nan 0.000 0.495 79 R N 1.160 121.662 120.500 0.002 0.000 3.351 79 R HA 0.541 4.881 4.340 -0.000 0.000 0.296 79 R C 1.217 177.517 176.300 0.002 0.000 1.427 79 R CA 0.861 56.962 56.100 0.002 0.000 1.257 79 R CB 0.118 30.419 30.300 0.001 0.000 1.378 79 R HN 2.300 nan 8.270 nan 0.000 0.610 80 G N -0.529 108.272 108.800 0.002 0.000 2.391 80 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.204 80 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.204 80 G C 0.523 175.423 174.900 0.001 0.000 1.012 80 G CA -0.409 44.692 45.100 0.001 0.000 0.651 80 G HN 0.890 nan 8.290 nan 0.000 0.494 81 G N 0.200 109.000 108.800 0.001 0.000 4.154 81 G HA2 0.471 4.431 3.960 -0.000 0.000 0.228 81 G HA3 0.471 4.431 3.960 -0.000 0.000 0.228 81 G C 0.188 175.088 174.900 0.000 0.000 2.157 81 G CA 0.955 46.055 45.100 0.000 0.000 1.088 81 G HN 1.090 nan 8.290 nan 0.000 0.506 82 E N -0.397 119.804 120.200 0.001 0.000 2.452 82 E HA 0.246 4.596 4.350 -0.000 0.000 0.197 82 E C 1.771 178.372 176.600 0.002 0.000 1.022 82 E CA 0.186 56.587 56.400 0.001 0.000 0.890 82 E CB 0.422 30.123 29.700 0.001 0.000 0.918 82 E HN 0.409 nan 8.360 nan 0.000 0.496 83 R N 0.046 120.547 120.500 0.002 0.000 2.435 83 R HA 0.363 4.703 4.340 -0.000 0.000 0.221 83 R C 1.044 177.346 176.300 0.003 0.000 0.885 83 R CA -0.023 56.079 56.100 0.004 0.000 1.018 83 R CB 0.268 30.572 30.300 0.006 0.000 1.259 83 R HN 0.270 nan 8.270 nan 0.000 0.597 84 I N 1.794 122.365 120.570 0.002 0.000 3.407 84 I HA -0.061 4.109 4.170 -0.000 0.000 0.308 84 I C 0.685 176.802 176.117 -0.001 0.000 1.151 84 I CA 0.616 61.916 61.300 0.000 0.000 1.258 84 I CB -0.134 37.865 38.000 -0.001 0.000 1.021 84 I HN 0.155 nan 8.210 nan 0.000 0.543 85 R N -1.014 119.486 120.500 0.000 0.000 3.054 85 R HA 0.065 4.405 4.340 -0.000 0.000 0.112 85 R C 1.363 177.663 176.300 -0.000 0.000 0.821 85 R CA 0.794 56.894 56.100 -0.001 0.000 2.011 85 R CB -0.282 30.017 30.300 -0.002 0.000 1.632 85 R HN 0.097 nan 8.270 nan 0.000 0.493 86 V N 2.016 121.930 119.914 0.001 0.000 2.220 86 V HA -0.319 3.801 4.120 -0.000 0.000 0.250 86 V C 2.088 178.183 176.094 0.002 0.000 1.053 86 V CA 2.542 64.843 62.300 0.002 0.000 1.019 86 V CB -0.643 31.182 31.823 0.004 0.000 0.646 86 V HN 0.265 nan 8.190 nan 0.000 0.455 87 L N -0.789 120.437 121.223 0.004 0.000 2.375 87 L HA 0.060 4.400 4.340 -0.000 0.000 0.215 87 L C 2.547 179.419 176.870 0.003 0.000 1.108 87 L CA 0.727 55.570 54.840 0.005 0.000 0.830 87 L CB -0.453 41.611 42.059 0.009 0.000 0.959 87 L HN 0.259 nan 8.230 nan 0.000 0.457 88 R N 0.563 121.065 120.500 0.002 0.000 2.357 88 R HA -0.173 4.167 4.340 -0.000 0.000 0.202 88 R C 1.826 178.125 176.300 -0.002 0.000 1.047 88 R CA 0.700 56.800 56.100 0.000 0.000 1.034 88 R CB 0.202 30.501 30.300 -0.001 0.000 0.875 88 R HN 0.205 nan 8.270 nan 0.000 0.473 89 E N 0.672 120.871 120.200 -0.002 0.000 2.140 89 E HA -0.096 4.254 4.350 -0.000 0.000 0.191 89 E C 1.167 177.764 176.600 -0.006 0.000 0.973 89 E CA 0.968 57.365 56.400 -0.004 0.000 0.829 89 E CB 0.164 29.862 29.700 -0.004 0.000 0.781 89 E HN 0.225 nan 8.360 nan 0.000 0.466 90 E N 0.736 120.935 120.200 -0.003 0.000 2.331 90 E HA -0.176 4.174 4.350 -0.000 0.000 0.199 90 E C 2.053 178.649 176.600 -0.006 0.000 1.008 90 E CA 0.411 56.809 56.400 -0.004 0.000 0.843 90 E CB -0.551 29.149 29.700 0.000 0.000 0.761 90 E HN 0.382 nan 8.360 nan 0.000 0.507 91 L N -0.621 120.598 121.223 -0.006 0.000 2.450 91 L HA -0.192 4.148 4.340 -0.000 0.000 0.225 91 L C 1.577 178.437 176.870 -0.016 0.000 1.145 91 L CA 1.416 56.250 54.840 -0.009 0.000 0.801 91 L CB 0.003 42.058 42.059 -0.007 0.000 0.924 91 L HN 0.106 nan 8.230 nan 0.000 0.447 92 A N -2.062 120.749 122.820 -0.016 0.000 1.757 92 A HA 0.133 4.453 4.320 -0.000 0.000 0.205 92 A C 1.471 179.044 177.584 -0.019 0.000 1.791 92 A CA -0.336 51.689 52.037 -0.021 0.000 1.282 92 A CB -0.033 18.955 19.000 -0.020 0.000 1.297 92 A HN 0.085 nan 8.150 nan 0.000 0.422 93 K N 0.670 121.061 120.400 -0.015 0.000 2.699 93 K HA 0.164 4.484 4.320 -0.000 0.000 0.205 93 K C 0.554 177.147 176.600 -0.012 0.000 1.008 93 K CA 0.346 56.625 56.287 -0.013 0.000 1.100 93 K CB 0.151 32.646 32.500 -0.010 0.000 0.878 93 K HN 0.466 nan 8.250 nan 0.000 0.496 94 L N -0.648 120.567 121.223 -0.014 0.000 3.337 94 L HA 0.067 4.407 4.340 -0.000 0.000 0.313 94 L C -0.514 176.344 176.870 -0.020 0.000 1.071 94 L CA 0.887 55.719 54.840 -0.013 0.000 1.192 94 L CB 0.559 42.614 42.059 -0.007 0.000 1.895 94 L HN 0.083 nan 8.230 nan 0.000 0.596 95 T N -1.777 112.762 114.554 -0.025 0.000 3.176 95 T HA 0.475 4.825 4.350 -0.000 0.000 0.337 95 T C 0.440 175.115 174.700 -0.042 0.000 0.957 95 T CA -0.043 62.035 62.100 -0.037 0.000 1.092 95 T CB 0.712 69.557 68.868 -0.038 0.000 1.018 95 T HN 0.269 nan 8.240 nan 0.000 0.473 96 G N 2.899 111.671 108.800 -0.045 0.000 2.576 96 G HA2 0.336 4.296 3.960 -0.000 0.000 0.291 96 G HA3 0.336 4.296 3.960 -0.000 0.000 0.291 96 G C 0.667 175.534 174.900 -0.055 0.000 0.782 96 G CA -0.461 44.612 45.100 -0.045 0.000 1.886 96 G HN 0.633 nan 8.290 nan 0.000 0.493 97 K N 0.913 121.283 120.400 -0.051 0.000 2.631 97 K HA 0.059 4.379 4.320 -0.000 0.000 0.200 97 K C 0.716 177.288 176.600 -0.046 0.000 1.481 97 K CA -0.357 55.895 56.287 -0.059 0.000 1.087 97 K CB -0.003 32.455 32.500 -0.070 0.000 1.502 97 K HN 0.517 nan 8.250 nan 0.000 0.560 98 N N 1.850 120.529 118.700 -0.035 0.000 2.394 98 N HA -0.148 4.592 4.740 -0.000 0.000 0.288 98 N C -0.816 174.680 175.510 -0.024 0.000 1.501 98 N CA 0.835 53.869 53.050 -0.027 0.000 0.707 98 N CB -0.551 37.920 38.487 -0.026 0.000 0.936 98 N HN 0.052 nan 8.380 nan 0.000 0.475 99 V N 0.669 120.572 119.914 -0.018 0.000 2.962 99 V HA 0.955 5.075 4.120 -0.000 0.000 0.313 99 V C 0.295 176.384 176.094 -0.007 0.000 1.099 99 V CA -0.421 61.872 62.300 -0.012 0.000 0.971 99 V CB 1.912 33.729 31.823 -0.010 0.000 1.028 99 V HN 0.814 nan 8.190 nan 0.000 0.430 100 A N 4.388 127.206 122.820 -0.004 0.000 2.350 100 A HA 0.632 4.952 4.320 -0.000 0.000 0.293 100 A C -0.265 177.317 177.584 -0.004 0.000 1.231 100 A CA -0.312 51.723 52.037 -0.004 0.000 0.883 100 A CB -0.133 18.865 19.000 -0.003 0.000 1.133 100 A HN 1.282 nan 8.150 nan 0.000 0.533 101 L N 4.484 125.703 121.223 -0.007 0.000 2.260 101 L HA 0.296 4.636 4.340 -0.000 0.000 0.289 101 L C -0.507 176.352 176.870 -0.017 0.000 1.057 101 L CA -0.477 54.357 54.840 -0.010 0.000 0.811 101 L CB 0.374 42.429 42.059 -0.008 0.000 1.184 101 L HN 0.714 nan 8.230 nan 0.000 0.429 102 N N 3.572 122.255 118.700 -0.027 0.000 2.518 102 N HA 0.561 5.301 4.740 -0.000 0.000 0.284 102 N C -1.213 174.260 175.510 -0.062 0.000 1.230 102 N CA -0.494 52.532 53.050 -0.040 0.000 0.941 102 N CB 2.365 40.824 38.487 -0.046 0.000 1.219 102 N HN 0.321 nan 8.380 nan 0.000 0.560 103 V N 1.622 121.492 119.914 -0.073 0.000 2.818 103 V HA 0.076 4.196 4.120 -0.000 0.000 0.256 103 V C -0.124 175.915 176.094 -0.092 0.000 0.925 103 V CA -0.652 61.594 62.300 -0.089 0.000 0.908 103 V CB 1.205 33.002 31.823 -0.043 0.000 1.052 103 V HN 0.495 nan 8.190 nan 0.000 0.498 104 Q N 1.747 121.440 119.800 -0.177 0.000 2.697 104 Q HA 0.409 4.749 4.340 -0.000 0.000 0.196 104 Q C 0.110 176.118 176.000 0.015 0.000 1.121 104 Q CA 0.115 55.867 55.803 -0.086 0.000 1.151 104 Q CB 1.021 29.694 28.738 -0.109 0.000 1.250 104 Q HN 0.796 nan 8.270 nan 0.000 0.658 105 E N -0.703 119.561 120.200 0.107 0.000 2.238 105 E HA 0.323 4.673 4.350 -0.000 0.000 0.267 105 E C -1.248 175.441 176.600 0.148 0.000 0.887 105 E CA -0.590 55.876 56.400 0.110 0.000 0.769 105 E CB 1.741 31.477 29.700 0.060 0.000 1.187 105 E HN 0.195 nan 8.360 nan 0.000 0.416 106 V N 4.371 124.351 119.914 0.110 0.000 2.390 106 V HA -0.000 4.120 4.120 -0.000 0.000 0.260 106 V C -0.163 175.951 176.094 0.034 0.000 1.043 106 V CA 0.064 62.402 62.300 0.063 0.000 1.047 106 V CB 0.524 32.373 31.823 0.043 0.000 1.066 106 V HN 0.661 nan 8.190 nan 0.000 0.481 107 Q N 4.689 124.501 119.800 0.021 0.000 2.300 107 Q HA 0.180 4.520 4.340 -0.000 0.000 0.262 107 Q C 0.612 176.615 176.000 0.005 0.000 1.109 107 Q CA 0.625 56.437 55.803 0.014 0.000 0.905 107 Q CB -0.395 28.350 28.738 0.012 0.000 1.280 107 Q HN 0.805 nan 8.270 nan 0.000 0.426 108 N N 3.066 121.771 118.700 0.008 0.000 2.590 108 N HA -0.113 4.627 4.740 -0.000 0.000 0.273 108 N C -2.215 173.295 175.510 0.000 0.000 1.210 108 N CA -0.149 52.904 53.050 0.004 0.000 0.676 108 N CB 0.410 38.899 38.487 0.004 0.000 0.881 108 N HN 0.365 nan 8.380 nan 0.000 0.550 109 P HA -0.036 nan 4.420 nan 0.000 0.301 109 P C -0.321 176.974 177.300 -0.008 0.000 1.560 109 P CA 0.504 63.603 63.100 -0.002 0.000 0.784 109 P CB -0.042 31.661 31.700 0.004 0.000 1.715 110 N N -0.576 118.119 118.700 -0.008 0.000 2.239 110 N HA 0.148 4.888 4.740 -0.000 0.000 0.208 110 N C 1.316 176.821 175.510 -0.009 0.000 1.200 110 N CA 0.145 53.190 53.050 -0.009 0.000 0.895 110 N CB 0.468 38.953 38.487 -0.004 0.000 1.085 110 N HN 0.234 nan 8.380 nan 0.000 0.500 111 L N 1.025 122.243 121.223 -0.008 0.000 2.607 111 L HA 0.189 4.529 4.340 -0.000 0.000 0.228 111 L C 2.096 178.955 176.870 -0.019 0.000 1.123 111 L CA 0.127 54.964 54.840 -0.005 0.000 0.890 111 L CB -0.255 41.805 42.059 0.003 0.000 1.103 111 L HN 0.024 nan 8.230 nan 0.000 0.468 112 S N 1.352 117.035 115.700 -0.028 0.000 2.380 112 S HA -0.173 4.297 4.470 -0.000 0.000 0.217 112 S C 1.674 176.243 174.600 -0.051 0.000 1.036 112 S CA 1.498 59.674 58.200 -0.039 0.000 1.050 112 S CB -0.149 63.030 63.200 -0.034 0.000 1.016 112 S HN 0.531 nan 8.310 nan 0.000 0.419 113 A N 0.485 123.268 122.820 -0.062 0.000 1.303 113 A HA -0.099 4.221 4.320 -0.000 0.000 0.208 113 A C -1.096 176.413 177.584 -0.125 0.000 0.554 113 A CA 0.627 52.606 52.037 -0.097 0.000 1.109 113 A CB -2.286 16.647 19.000 -0.111 0.000 1.465 113 A HN 0.537 nan 8.150 nan 0.000 0.722 114 P HA -0.001 nan 4.420 nan 0.000 0.226 114 P C 1.341 178.580 177.300 -0.102 0.000 1.146 114 P CA 1.427 64.464 63.100 -0.105 0.000 0.773 114 P CB -0.070 31.599 31.700 -0.052 0.000 0.772 115 L N -2.281 118.893 121.223 -0.081 0.000 2.265 115 L HA -0.017 4.323 4.340 -0.000 0.000 0.195 115 L C 2.229 179.056 176.870 -0.072 0.000 1.083 115 L CA 0.488 55.290 54.840 -0.064 0.000 0.798 115 L CB -1.221 40.816 42.059 -0.037 0.000 0.989 115 L HN -0.273 nan 8.230 nan 0.000 0.472 116 V N 1.020 120.891 119.914 -0.071 0.000 2.357 116 V HA -0.393 3.727 4.120 -0.000 0.000 0.257 116 V C 2.636 178.674 176.094 -0.093 0.000 1.082 116 V CA 2.237 64.495 62.300 -0.070 0.000 1.078 116 V CB -1.113 30.671 31.823 -0.065 0.000 0.663 116 V HN 0.529 nan 8.190 nan 0.000 0.455 117 A N -1.277 121.465 122.820 -0.130 0.000 1.850 117 A HA -0.175 4.145 4.320 -0.000 0.000 0.212 117 A C 2.218 179.707 177.584 -0.159 0.000 1.208 117 A CA 1.334 53.266 52.037 -0.174 0.000 0.609 117 A CB -0.618 18.226 19.000 -0.260 0.000 0.860 117 A HN 0.501 nan 8.150 nan 0.000 0.448 118 Q N -0.249 119.463 119.800 -0.148 0.000 2.182 118 Q HA -0.319 4.021 4.340 -0.000 0.000 0.213 118 Q C 2.269 178.239 176.000 -0.049 0.000 1.000 118 Q CA 2.388 58.125 55.803 -0.109 0.000 0.889 118 Q CB -0.196 28.483 28.738 -0.100 0.000 0.932 118 Q HN 0.646 nan 8.270 nan 0.000 0.415 119 R N -0.585 119.883 120.500 -0.054 0.000 2.088 119 R HA -0.162 4.178 4.340 -0.000 0.000 0.232 119 R C 2.209 178.462 176.300 -0.079 0.000 1.136 119 R CA 1.978 58.047 56.100 -0.051 0.000 0.926 119 R CB -0.459 29.805 30.300 -0.059 0.000 0.837 119 R HN 0.229 nan 8.270 nan 0.000 0.429 120 V N 1.530 121.390 119.914 -0.090 0.000 2.439 120 V HA -0.314 3.806 4.120 -0.000 0.000 0.253 120 V C 2.490 178.538 176.094 -0.078 0.000 1.074 120 V CA 1.932 64.179 62.300 -0.088 0.000 1.076 120 V CB -1.020 30.756 31.823 -0.078 0.000 0.664 120 V HN 0.608 nan 8.190 nan 0.000 0.461 121 A N -0.181 122.590 122.820 -0.083 0.000 1.845 121 A HA -0.259 4.061 4.320 -0.000 0.000 0.215 121 A C 2.087 179.650 177.584 -0.035 0.000 1.195 121 A CA 1.955 53.954 52.037 -0.062 0.000 0.616 121 A CB -0.562 18.397 19.000 -0.068 0.000 0.832 121 A HN 0.610 nan 8.150 nan 0.000 0.443 122 E N -0.323 119.859 120.200 -0.029 0.000 2.063 122 E HA -0.340 4.010 4.350 -0.000 0.000 0.221 122 E C 2.136 178.689 176.600 -0.078 0.000 1.052 122 E CA 1.946 58.319 56.400 -0.045 0.000 0.891 122 E CB -0.462 29.201 29.700 -0.062 0.000 0.792 122 E HN 0.726 nan 8.360 nan 0.000 0.482 123 Q N -0.087 119.621 119.800 -0.153 0.000 2.344 123 Q HA -0.210 4.130 4.340 -0.000 0.000 0.212 123 Q C 2.104 178.078 176.000 -0.044 0.000 0.991 123 Q CA 1.215 56.868 55.803 -0.250 0.000 0.897 123 Q CB -0.303 28.114 28.738 -0.534 0.000 0.915 123 Q HN 0.462 nan 8.270 nan 0.000 0.438 124 I N -0.166 120.406 120.570 0.003 0.000 3.226 124 I HA -0.103 4.067 4.170 -0.000 0.000 0.277 124 I C 1.506 177.666 176.117 0.073 0.000 1.243 124 I CA 0.567 61.915 61.300 0.080 0.000 1.459 124 I CB 0.040 38.080 38.000 0.067 0.000 1.093 124 I HN 0.158 nan 8.210 nan 0.000 0.453 125 E N 0.941 121.154 120.200 0.021 0.000 2.415 125 E HA 0.071 4.420 4.350 -0.000 0.000 0.197 125 E C 1.199 177.805 176.600 0.011 0.000 1.007 125 E CA 0.117 56.515 56.400 -0.003 0.000 0.890 125 E CB 0.338 30.023 29.700 -0.025 0.000 0.891 125 E HN 0.430 nan 8.360 nan 0.000 0.496 126 R N 1.205 121.720 120.500 0.026 0.000 2.507 126 R HA 0.198 4.538 4.340 -0.000 0.000 0.298 126 R C -0.685 175.682 176.300 0.112 0.000 0.999 126 R CA -0.342 55.782 56.100 0.041 0.000 1.082 126 R CB 0.177 30.480 30.300 0.005 0.000 1.246 126 R HN -0.117 nan 8.270 nan 0.000 0.553 127 R N -0.780 119.803 120.500 0.140 0.000 1.070 127 R HA -0.232 4.108 4.340 -0.000 0.000 0.423 127 R C -0.488 176.007 176.300 0.326 0.000 1.363 127 R CA 0.755 56.969 56.100 0.190 0.000 1.323 127 R CB -1.010 29.375 30.300 0.142 0.000 3.683 127 R HN 0.362 nan 8.270 nan 0.000 0.499 128 F N 0.437 120.411 119.950 0.040 0.000 3.282 128 F HA 0.292 4.819 4.527 -0.000 0.000 0.313 128 F C 0.599 176.414 175.800 0.024 0.000 1.217 128 F CA 0.786 58.802 58.000 0.026 0.000 0.737 128 F CB 0.002 39.014 39.000 0.021 0.000 1.813 128 F HN 0.992 nan 8.300 nan 0.000 0.462 129 A N 0.131 122.999 122.820 0.081 0.000 2.714 129 A HA -0.145 4.175 4.320 -0.000 0.000 0.305 129 A C 1.868 179.493 177.584 0.068 0.000 1.520 129 A CA 2.378 54.434 52.037 0.032 0.000 0.879 129 A CB -2.690 16.283 19.000 -0.044 0.000 0.976 129 A HN 1.873 nan 8.150 nan 0.000 0.487 130 V N -4.855 115.154 119.914 0.159 0.000 0.685 130 V HA -0.587 3.533 4.120 -0.000 0.000 0.092 130 V C 1.783 177.962 176.094 0.143 0.000 0.867 130 V CA 3.373 65.772 62.300 0.164 0.000 3.115 130 V CB -2.138 29.747 31.823 0.103 0.000 0.242 130 V HN 2.551 nan 8.190 nan 0.000 0.183 131 R N 1.933 122.485 120.500 0.088 0.000 3.522 131 R HA -0.392 3.948 4.340 -0.000 0.000 0.490 131 R C 2.150 178.500 176.300 0.083 0.000 0.471 131 R CA 4.755 60.895 56.100 0.068 0.000 0.322 131 R CB -1.842 28.477 30.300 0.033 0.000 0.589 131 R HN 0.982 nan 8.270 nan 0.000 0.245 132 R N 0.016 120.558 120.500 0.070 0.000 2.094 132 R HA -0.089 4.251 4.340 -0.000 0.000 0.239 132 R C 2.229 178.640 176.300 0.184 0.000 1.137 132 R CA 2.199 58.355 56.100 0.093 0.000 0.943 132 R CB -1.083 29.234 30.300 0.028 0.000 0.850 132 R HN 0.493 nan 8.270 nan 0.000 0.433 133 A N 1.834 124.853 122.820 0.332 0.000 1.958 133 A HA -0.180 4.140 4.320 -0.000 0.000 0.221 133 A C 2.335 179.989 177.584 0.116 0.000 1.178 133 A CA 1.980 54.186 52.037 0.281 0.000 0.642 133 A CB -0.622 18.546 19.000 0.280 0.000 0.816 133 A HN 0.416 nan 8.150 nan 0.000 0.453 134 I N -0.948 119.685 120.570 0.104 0.000 2.193 134 I HA -0.226 3.944 4.170 -0.000 0.000 0.240 134 I C 2.431 178.579 176.117 0.051 0.000 1.084 134 I CA 1.413 62.747 61.300 0.057 0.000 1.365 134 I CB -0.438 37.596 38.000 0.056 0.000 1.064 134 I HN 0.243 nan 8.210 nan 0.000 0.410 135 K N 0.826 121.265 120.400 0.065 0.000 2.063 135 K HA -0.232 4.088 4.320 -0.000 0.000 0.208 135 K C 2.166 178.796 176.600 0.049 0.000 1.048 135 K CA 1.640 57.960 56.287 0.055 0.000 0.928 135 K CB -0.293 32.240 32.500 0.055 0.000 0.713 135 K HN 0.445 nan 8.250 nan 0.000 0.442 136 Q N 0.260 120.098 119.800 0.062 0.000 2.046 136 Q HA -0.096 4.244 4.340 -0.000 0.000 0.200 136 Q C 2.205 178.223 176.000 0.031 0.000 0.975 136 Q CA 1.360 57.194 55.803 0.052 0.000 0.836 136 Q CB -0.266 28.518 28.738 0.077 0.000 0.896 136 Q HN 0.331 nan 8.270 nan 0.000 0.428 137 A N 0.623 123.458 122.820 0.026 0.000 1.852 137 A HA -0.257 4.063 4.320 -0.000 0.000 0.217 137 A C 2.341 179.927 177.584 0.003 0.000 1.215 137 A CA 2.190 54.229 52.037 0.003 0.000 0.641 137 A CB -1.327 17.669 19.000 -0.006 0.000 0.838 137 A HN 0.237 nan 8.150 nan 0.000 0.450 138 V N 0.042 119.960 119.914 0.006 0.000 2.370 138 V HA -0.345 3.775 4.120 -0.000 0.000 0.252 138 V C 2.744 178.844 176.094 0.009 0.000 1.068 138 V CA 2.294 64.597 62.300 0.005 0.000 1.061 138 V CB -0.996 30.832 31.823 0.009 0.000 0.656 138 V HN 0.559 nan 8.190 nan 0.000 0.455 139 Q N 0.190 119.999 119.800 0.015 0.000 1.967 139 Q HA -0.181 4.159 4.340 -0.000 0.000 0.202 139 Q C 2.508 178.514 176.000 0.009 0.000 0.985 139 Q CA 1.883 57.694 55.803 0.014 0.000 0.839 139 Q CB -0.422 28.328 28.738 0.020 0.000 0.906 139 Q HN 0.660 nan 8.270 nan 0.000 0.423 140 R N -0.079 120.426 120.500 0.008 0.000 2.136 140 R HA -0.173 4.167 4.340 -0.000 0.000 0.242 140 R C 2.408 178.709 176.300 0.002 0.000 1.131 140 R CA 2.002 58.104 56.100 0.004 0.000 0.937 140 R CB -1.125 29.174 30.300 -0.001 0.000 0.863 140 R HN 0.117 nan 8.270 nan 0.000 0.435 141 V N 1.192 121.107 119.914 0.001 0.000 2.287 141 V HA -0.263 3.857 4.120 -0.000 0.000 0.248 141 V C 2.321 178.419 176.094 0.007 0.000 1.053 141 V CA 2.021 64.324 62.300 0.004 0.000 1.027 141 V CB -0.473 31.353 31.823 0.005 0.000 0.646 141 V HN 0.268 nan 8.190 nan 0.000 0.447 142 M N 0.103 119.706 119.600 0.005 0.000 2.319 142 M HA -0.051 4.429 4.480 -0.000 0.000 0.265 142 M C 1.831 178.129 176.300 -0.003 0.000 1.068 142 M CA 1.616 56.916 55.300 -0.000 0.000 1.118 142 M CB -0.542 32.058 32.600 -0.000 0.000 1.395 142 M HN 0.317 nan 8.290 nan 0.000 0.435 143 E N -1.064 119.137 120.200 0.001 0.000 2.230 143 E HA 0.009 4.359 4.350 -0.000 0.000 0.192 143 E C 1.420 178.020 176.600 0.001 0.000 0.987 143 E CA 0.741 57.142 56.400 0.001 0.000 0.841 143 E CB -0.217 29.485 29.700 0.004 0.000 0.783 143 E HN 0.378 nan 8.360 nan 0.000 0.481 144 S N -0.526 115.175 115.700 0.002 0.000 2.981 144 S HA 0.100 4.570 4.470 -0.000 0.000 0.235 144 S C 1.063 175.665 174.600 0.004 0.000 0.983 144 S CA 0.798 59.000 58.200 0.003 0.000 1.051 144 S CB -1.196 62.007 63.200 0.004 0.000 0.814 144 S HN 0.532 nan 8.310 nan 0.000 0.518 145 G N 0.105 108.905 108.800 0.001 0.000 2.160 145 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.251 145 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.251 145 G C 0.491 175.391 174.900 -0.000 0.000 1.008 145 G CA 0.310 45.410 45.100 -0.001 0.000 0.724 145 G HN 0.989 nan 8.290 nan 0.000 0.514 146 A N -0.339 122.482 122.820 0.001 0.000 2.291 146 A HA 0.686 5.006 4.320 -0.000 0.000 0.268 146 A C 1.475 179.042 177.584 -0.029 0.000 1.579 146 A CA 1.801 53.843 52.037 0.008 0.000 0.854 146 A CB 0.180 19.191 19.000 0.019 0.000 1.370 146 A HN 0.996 nan 8.150 nan 0.000 0.576 147 K N -2.208 118.146 120.400 -0.076 0.000 2.614 147 K HA 0.360 4.680 4.320 -0.000 0.000 0.198 147 K C -0.220 176.118 176.600 -0.438 0.000 1.338 147 K CA 0.688 56.830 56.287 -0.241 0.000 1.066 147 K CB 0.563 32.898 32.500 -0.276 0.000 1.119 147 K HN 1.646 nan 8.250 nan 0.000 0.609 148 G N 0.568 109.236 108.800 -0.220 0.000 2.282 148 G HA2 0.448 4.408 3.960 -0.000 0.000 0.274 148 G HA3 0.448 4.408 3.960 -0.000 0.000 0.274 148 G C -1.645 173.284 174.900 0.048 0.000 1.718 148 G CA -0.274 44.734 45.100 -0.153 0.000 0.927 148 G HN 0.339 nan 8.290 nan 0.000 0.733 149 A N 1.556 124.407 122.820 0.051 0.000 2.586 149 A HA 1.029 5.349 4.320 -0.000 0.000 0.291 149 A C -0.659 176.939 177.584 0.022 0.000 1.062 149 A CA 0.052 52.135 52.037 0.077 0.000 0.666 149 A CB 1.900 20.935 19.000 0.058 0.000 1.281 149 A HN 2.028 nan 8.150 nan 0.000 0.421 150 K N -0.642 119.764 120.400 0.009 0.000 2.658 150 K HA 0.797 5.117 4.320 -0.000 0.000 0.293 150 K C -1.787 174.767 176.600 -0.076 0.000 1.026 150 K CA -0.876 55.356 56.287 -0.091 0.000 0.871 150 K CB 1.551 33.902 32.500 -0.247 0.000 1.524 150 K HN 0.920 nan 8.250 nan 0.000 0.400 151 V N 0.904 120.725 119.914 -0.156 0.000 3.087 151 V HA 0.573 4.693 4.120 -0.000 0.000 0.306 151 V C -1.006 174.973 176.094 -0.191 0.000 1.187 151 V CA -0.812 61.423 62.300 -0.108 0.000 0.999 151 V CB 2.108 33.892 31.823 -0.064 0.000 1.049 151 V HN 0.746 nan 8.190 nan 0.000 0.431 152 I N 1.874 122.373 120.570 -0.118 0.000 2.934 152 I HA 0.733 4.903 4.170 -0.000 0.000 0.306 152 I C -1.461 174.640 176.117 -0.026 0.000 1.110 152 I CA -0.978 60.254 61.300 -0.112 0.000 1.019 152 I CB 2.640 40.576 38.000 -0.106 0.000 1.227 152 I HN 0.319 nan 8.210 nan 0.000 0.434 153 V N 3.277 123.196 119.914 0.009 0.000 2.610 153 V HA 0.315 4.435 4.120 -0.000 0.000 0.298 153 V C -0.225 175.910 176.094 0.069 0.000 1.067 153 V CA -0.506 61.814 62.300 0.033 0.000 0.894 153 V CB 1.592 33.432 31.823 0.029 0.000 1.015 153 V HN 0.810 nan 8.190 nan 0.000 0.432 154 S N 2.296 118.052 115.700 0.093 0.000 2.623 154 S HA 0.947 5.417 4.470 -0.000 0.000 0.278 154 S C 0.475 175.135 174.600 0.101 0.000 1.148 154 S CA 0.105 58.368 58.200 0.105 0.000 1.028 154 S CB 1.432 64.710 63.200 0.129 0.000 1.145 154 S HN 1.928 nan 8.310 nan 0.000 0.523 155 G N 0.860 109.722 108.800 0.102 0.000 2.619 155 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.686 155 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.686 155 G C -0.553 174.400 174.900 0.088 0.000 1.256 155 G CA -0.673 44.493 45.100 0.110 0.000 0.826 155 G HN 0.812 nan 8.290 nan 0.000 0.619 156 R N 0.673 121.230 120.500 0.095 0.000 4.556 156 R HA 0.390 4.730 4.340 -0.000 0.000 0.197 156 R C 0.911 177.181 176.300 -0.050 0.000 1.791 156 R CA -0.592 55.524 56.100 0.026 0.000 1.526 156 R CB -0.478 29.839 30.300 0.028 0.000 1.410 156 R HN 0.517 nan 8.270 nan 0.000 0.826 157 I N 1.611 122.179 120.570 -0.004 0.000 3.221 157 I HA -0.277 3.893 4.170 -0.000 0.000 0.337 157 I C 1.422 177.471 176.117 -0.113 0.000 1.175 157 I CA 1.988 63.279 61.300 -0.016 0.000 1.488 157 I CB 0.075 38.084 38.000 0.015 0.000 1.280 157 I HN 0.913 nan 8.210 nan 0.000 0.533 158 G N 4.370 113.116 108.800 -0.089 0.000 2.225 158 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.272 158 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.272 158 G C 1.066 175.763 174.900 -0.339 0.000 0.996 158 G CA 0.713 45.735 45.100 -0.129 0.000 0.710 158 G HN 1.910 nan 8.290 nan 0.000 0.522 159 G N -1.648 106.690 108.800 -0.771 0.000 2.179 159 G HA2 0.160 4.120 3.960 -0.000 0.000 0.260 159 G HA3 0.160 4.120 3.960 -0.000 0.000 0.260 159 G C 0.956 175.570 174.900 -0.476 0.000 0.977 159 G CA 1.103 45.526 45.100 -1.129 0.000 0.641 159 G HN 2.314 nan 8.290 nan 0.000 0.533 160 A N 0.053 122.699 122.820 -0.291 0.000 2.587 160 A HA 0.448 4.768 4.320 -0.000 0.000 0.233 160 A C 1.307 178.822 177.584 -0.115 0.000 1.049 160 A CA 1.637 53.585 52.037 -0.148 0.000 0.754 160 A CB 0.221 19.165 19.000 -0.094 0.000 0.977 160 A HN 0.860 nan 8.150 nan 0.000 0.509 161 E N 0.398 120.559 120.200 -0.066 0.000 2.274 161 E HA -0.083 4.267 4.350 -0.000 0.000 0.194 161 E C 0.431 177.021 176.600 -0.017 0.000 0.996 161 E CA 1.088 57.469 56.400 -0.032 0.000 0.840 161 E CB 0.142 29.832 29.700 -0.018 0.000 0.772 161 E HN 0.568 nan 8.360 nan 0.000 0.491 162 Q N 0.523 120.311 119.800 -0.021 0.000 2.347 162 Q HA 0.468 4.808 4.340 -0.000 0.000 0.262 162 Q C -0.855 175.143 176.000 -0.003 0.000 0.980 162 Q CA -0.386 55.414 55.803 -0.006 0.000 0.867 162 Q CB 1.443 30.178 28.738 -0.005 0.000 1.242 162 Q HN 0.283 nan 8.270 nan 0.000 0.453 163 A N 4.190 127.017 122.820 0.013 0.000 2.366 163 A HA 0.650 4.970 4.320 -0.000 0.000 0.250 163 A C 0.221 177.823 177.584 0.030 0.000 1.099 163 A CA 0.103 52.155 52.037 0.026 0.000 0.794 163 A CB 0.499 19.525 19.000 0.043 0.000 1.056 163 A HN 0.899 nan 8.150 nan 0.000 0.499 164 R N -1.861 118.664 120.500 0.043 0.000 2.993 164 R HA 0.459 4.799 4.340 -0.000 0.000 0.288 164 R C -1.836 174.506 176.300 0.069 0.000 0.982 164 R CA -0.720 55.410 56.100 0.051 0.000 0.832 164 R CB 0.257 30.580 30.300 0.039 0.000 1.340 164 R HN 0.474 nan 8.270 nan 0.000 0.516 165 T N 0.894 115.499 114.554 0.085 0.000 2.815 165 T HA 0.279 4.629 4.350 -0.000 0.000 0.289 165 T C -1.085 173.698 174.700 0.138 0.000 1.000 165 T CA -0.528 61.636 62.100 0.108 0.000 0.958 165 T CB 1.502 70.445 68.868 0.124 0.000 0.944 165 T HN 0.484 nan 8.240 nan 0.000 0.442 166 E N 2.194 122.467 120.200 0.122 0.000 2.167 166 E HA 0.360 4.710 4.350 -0.000 0.000 0.284 166 E C -0.520 176.189 176.600 0.181 0.000 1.016 166 E CA -0.532 55.956 56.400 0.147 0.000 0.817 166 E CB 0.589 30.350 29.700 0.101 0.000 1.080 166 E HN 0.515 nan 8.360 nan 0.000 0.397 167 W N 3.370 124.675 121.300 0.009 0.000 1.624 167 W HA 0.460 5.120 4.660 -0.000 0.000 0.380 167 W C -0.262 176.257 176.519 0.000 0.000 1.766 167 W CA 0.950 58.294 57.345 -0.000 0.000 1.952 167 W CB 0.398 29.854 29.460 -0.008 0.000 1.468 167 W HN 0.566 nan 8.180 nan 0.000 0.784 168 A N 0.327 123.244 122.820 0.161 0.000 1.004 168 A HA 0.519 4.839 4.320 -0.000 0.000 0.202 168 A C -1.236 176.297 177.584 -0.086 0.000 0.826 168 A CA -0.324 51.761 52.037 0.079 0.000 0.508 168 A CB -0.911 18.099 19.000 0.017 0.000 0.551 168 A HN 1.619 nan 8.150 nan 0.000 0.325 169 A N 2.013 124.868 122.820 0.059 0.000 2.601 169 A HA 0.932 5.252 4.320 -0.000 0.000 0.291 169 A C -0.842 176.784 177.584 0.070 0.000 1.075 169 A CA -0.196 51.835 52.037 -0.010 0.000 0.671 169 A CB 1.300 20.232 19.000 -0.112 0.000 1.277 169 A HN 1.309 nan 8.150 nan 0.000 0.417 170 Q N -0.621 119.199 119.800 0.034 0.000 2.685 170 Q HA 0.575 4.915 4.340 -0.000 0.000 0.301 170 Q C 0.464 176.471 176.000 0.011 0.000 0.924 170 Q CA -0.382 55.441 55.803 0.033 0.000 0.755 170 Q CB 2.033 30.783 28.738 0.020 0.000 1.470 170 Q HN 2.515 nan 8.270 nan 0.000 0.434 171 G N 1.302 110.098 108.800 -0.008 0.000 2.582 171 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.300 171 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.300 171 G C -0.759 174.120 174.900 -0.036 0.000 1.300 171 G CA 0.537 45.607 45.100 -0.050 0.000 0.959 171 G HN 0.690 nan 8.290 nan 0.000 0.548 172 R N -1.454 118.991 120.500 -0.090 0.000 2.439 172 R HA 0.620 4.960 4.340 -0.000 0.000 0.310 172 R C -1.070 175.310 176.300 0.133 0.000 0.955 172 R CA -0.945 55.150 56.100 -0.008 0.000 0.853 172 R CB 2.069 32.348 30.300 -0.036 0.000 1.171 172 R HN 0.526 nan 8.270 nan 0.000 0.449 173 V N 3.495 123.527 119.914 0.197 0.000 2.326 173 V HA 0.232 4.352 4.120 -0.000 0.000 0.254 173 V C -1.925 174.311 176.094 0.237 0.000 1.022 173 V CA -1.437 61.035 62.300 0.285 0.000 1.074 173 V CB 0.860 32.769 31.823 0.142 0.000 1.305 173 V HN 0.803 nan 8.190 nan 0.000 0.506 174 P HA 0.105 nan 4.420 nan 0.000 0.244 174 P C 1.222 178.649 177.300 0.212 0.000 1.723 174 P CA 0.119 63.354 63.100 0.225 0.000 1.110 174 P CB 0.474 32.312 31.700 0.230 0.000 1.972 175 L N 0.554 121.910 121.223 0.222 0.000 2.197 175 L HA -0.243 4.097 4.340 -0.000 0.000 0.215 175 L C 2.133 179.140 176.870 0.229 0.000 1.095 175 L CA 1.677 56.652 54.840 0.225 0.000 0.764 175 L CB -0.920 41.266 42.059 0.212 0.000 0.897 175 L HN 0.351 nan 8.230 nan 0.000 0.436 176 H N -1.822 117.339 119.070 0.152 0.000 2.482 176 H HA -0.017 4.539 4.556 -0.000 0.000 0.286 176 H C 1.060 176.517 175.328 0.214 0.000 1.017 176 H CA 0.559 56.711 56.048 0.173 0.000 1.322 176 H CB 0.118 29.940 29.762 0.101 0.000 1.426 176 H HN 0.026 nan 8.280 nan 0.000 0.546 177 T N 1.420 116.127 114.554 0.254 0.000 2.751 177 T HA 0.062 4.412 4.350 -0.000 0.000 0.290 177 T C -0.136 174.602 174.700 0.063 0.000 0.919 177 T CA -0.512 61.675 62.100 0.146 0.000 1.136 177 T CB -0.415 68.517 68.868 0.106 0.000 0.875 177 T HN 0.070 nan 8.240 nan 0.000 0.532 178 L N 7.413 128.641 121.223 0.009 0.000 2.375 178 L HA 0.478 4.818 4.340 -0.000 0.000 0.276 178 L C 0.926 177.686 176.870 -0.183 0.000 1.162 178 L CA 0.578 55.282 54.840 -0.226 0.000 0.991 178 L CB -0.809 41.025 42.059 -0.376 0.000 1.315 178 L HN 0.851 nan 8.230 nan 0.000 0.431 179 R N 2.755 123.152 120.500 -0.171 0.000 2.660 179 R HA 0.011 4.351 4.340 -0.000 0.000 0.035 179 R C -0.254 175.948 176.300 -0.164 0.000 0.502 179 R CA 0.712 56.726 56.100 -0.143 0.000 0.761 179 R CB -1.030 29.219 30.300 -0.085 0.000 0.778 179 R HN 0.501 nan 8.270 nan 0.000 0.614 180 A N 0.452 123.121 122.820 -0.251 0.000 2.303 180 A HA 0.142 4.462 4.320 -0.000 0.000 0.217 180 A C 1.140 178.371 177.584 -0.588 0.000 1.205 180 A CA 0.740 52.476 52.037 -0.501 0.000 0.875 180 A CB 0.044 18.708 19.000 -0.560 0.000 0.910 180 A HN 0.575 nan 8.150 nan 0.000 0.501 181 N N -0.732 117.775 118.700 -0.322 0.000 2.809 181 N HA -0.189 4.551 4.740 -0.000 0.000 0.244 181 N C 0.072 175.436 175.510 -0.244 0.000 1.018 181 N CA 0.985 53.896 53.050 -0.232 0.000 0.917 181 N CB -1.426 36.961 38.487 -0.167 0.000 1.130 181 N HN 0.554 nan 8.380 nan 0.000 0.591 182 I N 0.911 121.266 120.570 -0.359 0.000 3.115 182 I HA -0.212 3.958 4.170 -0.000 0.000 0.315 182 I C 0.755 176.821 176.117 -0.086 0.000 1.211 182 I CA 1.080 62.246 61.300 -0.223 0.000 1.453 182 I CB 0.076 37.998 38.000 -0.129 0.000 1.307 182 I HN 0.164 nan 8.210 nan 0.000 0.568 183 D N 5.038 125.426 120.400 -0.021 0.000 2.505 183 D HA 0.273 4.913 4.640 -0.000 0.000 0.249 183 D C -0.854 175.421 176.300 -0.042 0.000 1.082 183 D CA -0.353 53.634 54.000 -0.022 0.000 0.839 183 D CB 1.076 41.863 40.800 -0.022 0.000 1.317 183 D HN 0.263 nan 8.370 nan 0.000 0.497 184 Y N 2.502 122.677 120.300 -0.209 0.000 2.453 184 Y HA 0.649 5.199 4.550 -0.000 0.000 0.344 184 Y C 0.368 176.141 175.900 -0.211 0.000 1.323 184 Y CA 0.365 58.249 58.100 -0.359 0.000 1.526 184 Y CB 1.580 39.764 38.460 -0.460 0.000 1.603 184 Y HN 0.504 nan 8.280 nan 0.000 0.563 185 G N 1.829 110.142 108.800 -0.811 0.000 1.834 185 G HA2 0.253 4.213 3.960 -0.000 0.000 0.247 185 G HA3 0.253 4.213 3.960 -0.000 0.000 0.247 185 G C -2.261 172.293 174.900 -0.577 0.000 1.691 185 G CA -0.840 44.010 45.100 -0.418 0.000 0.922 185 G HN 0.569 nan 8.290 nan 0.000 0.682 186 F N 2.428 122.157 119.950 -0.369 0.000 2.497 186 F HA 0.893 5.420 4.527 -0.000 0.000 0.331 186 F C 0.099 175.830 175.800 -0.115 0.000 1.060 186 F CA -0.116 57.747 58.000 -0.228 0.000 0.989 186 F CB 2.198 41.219 39.000 0.036 0.000 1.245 186 F HN 1.010 nan 8.300 nan 0.000 0.486 187 A N 4.843 126.874 122.820 -1.315 0.000 2.513 187 A HA 0.594 4.914 4.320 -0.000 0.000 0.296 187 A C -1.909 175.137 177.584 -0.897 0.000 1.052 187 A CA -0.795 50.790 52.037 -0.754 0.000 0.714 187 A CB 1.055 19.798 19.000 -0.428 0.000 1.279 187 A HN 0.813 nan 8.150 nan 0.000 0.397 188 L N -0.053 120.992 121.223 -0.297 0.000 2.357 188 L HA 0.934 5.274 4.340 -0.000 0.000 0.273 188 L C 0.094 176.924 176.870 -0.065 0.000 1.080 188 L CA -0.506 54.294 54.840 -0.065 0.000 0.803 188 L CB 0.624 42.763 42.059 0.133 0.000 1.174 188 L HN 1.181 nan 8.230 nan 0.000 0.443 189 A N 3.358 126.163 122.820 -0.026 0.000 2.605 189 A HA 0.595 4.915 4.320 -0.000 0.000 0.293 189 A C 0.002 177.579 177.584 -0.012 0.000 1.216 189 A CA -0.737 51.289 52.037 -0.018 0.000 0.742 189 A CB 0.422 19.407 19.000 -0.025 0.000 1.170 189 A HN 0.803 nan 8.150 nan 0.000 0.443 190 R N 1.276 121.767 120.500 -0.015 0.000 2.491 190 R HA 0.487 4.827 4.340 -0.000 0.000 0.283 190 R C 0.714 176.942 176.300 -0.120 0.000 1.072 190 R CA 0.666 56.739 56.100 -0.044 0.000 1.048 190 R CB 0.671 30.960 30.300 -0.020 0.000 0.983 190 R HN 0.761 nan 8.270 nan 0.000 0.450 191 T N -2.415 112.004 114.554 -0.224 0.000 2.693 191 T HA 0.239 4.589 4.350 -0.000 0.000 0.278 191 T C 0.847 175.304 174.700 -0.404 0.000 0.994 191 T CA -0.817 61.016 62.100 -0.445 0.000 1.033 191 T CB 1.621 69.853 68.868 -1.061 0.000 1.342 191 T HN 0.354 nan 8.240 nan 0.000 0.538 192 T N 0.131 114.386 114.554 -0.499 0.000 3.054 192 T HA 0.093 4.443 4.350 -0.000 0.000 0.259 192 T C 1.161 175.784 174.700 -0.129 0.000 1.092 192 T CA 1.052 63.022 62.100 -0.217 0.000 1.121 192 T CB -0.440 68.379 68.868 -0.082 0.000 0.912 192 T HN 0.765 nan 8.240 nan 0.000 0.489 193 Y N 0.249 120.563 120.300 0.024 0.000 2.462 193 Y HA 0.670 5.220 4.550 -0.000 0.000 0.253 193 Y C 0.999 176.915 175.900 0.027 0.000 1.095 193 Y CA -0.508 57.606 58.100 0.024 0.000 1.283 193 Y CB 0.000 38.475 38.460 0.024 0.000 1.138 193 Y HN 0.171 nan 8.280 nan 0.000 0.522 194 G N -0.115 108.670 108.800 -0.026 0.000 2.399 194 G HA2 0.404 4.364 3.960 -0.000 0.000 0.256 194 G HA3 0.404 4.364 3.960 -0.000 0.000 0.256 194 G C -2.045 172.855 174.900 -0.000 0.000 1.236 194 G CA -0.247 44.897 45.100 0.074 0.000 0.914 194 G HN 0.051 nan 8.290 nan 0.000 0.482 195 V N 0.766 120.728 119.914 0.079 0.000 2.789 195 V HA 0.787 4.907 4.120 -0.000 0.000 0.311 195 V C -0.438 175.726 176.094 0.116 0.000 1.073 195 V CA -0.565 61.776 62.300 0.070 0.000 0.921 195 V CB 1.563 33.429 31.823 0.073 0.000 1.009 195 V HN 0.716 nan 8.190 nan 0.000 0.426 196 L N 2.901 124.187 121.223 0.104 0.000 2.422 196 L HA 0.854 5.194 4.340 -0.000 0.000 0.264 196 L C 0.393 177.309 176.870 0.077 0.000 0.984 196 L CA -0.518 54.389 54.840 0.112 0.000 0.819 196 L CB 2.144 44.276 42.059 0.122 0.000 1.330 196 L HN 0.762 nan 8.230 nan 0.000 0.410 197 G N 0.954 109.822 108.800 0.114 0.000 2.552 197 G HA2 0.787 4.747 3.960 -0.000 0.000 0.318 197 G HA3 0.787 4.747 3.960 -0.000 0.000 0.318 197 G C -0.785 174.047 174.900 -0.114 0.000 1.240 197 G CA -0.600 44.527 45.100 0.045 0.000 1.002 197 G HN 0.652 nan 8.290 nan 0.000 0.493 198 V N -2.933 116.734 119.914 -0.412 0.000 2.924 198 V HA 0.741 4.861 4.120 -0.000 0.000 0.300 198 V C -1.078 174.830 176.094 -0.311 0.000 1.227 198 V CA -1.315 60.825 62.300 -0.266 0.000 0.954 198 V CB 1.429 33.090 31.823 -0.269 0.000 1.055 198 V HN 0.824 nan 8.190 nan 0.000 0.429 199 K N 2.582 122.922 120.400 -0.101 0.000 2.340 199 K HA 0.974 5.294 4.320 -0.000 0.000 0.244 199 K C -0.721 175.790 176.600 -0.149 0.000 0.973 199 K CA -0.527 55.666 56.287 -0.158 0.000 0.828 199 K CB 2.637 35.230 32.500 0.155 0.000 1.226 199 K HN 1.312 nan 8.250 nan 0.000 0.437 200 A N 2.103 124.712 122.820 -0.352 0.000 2.414 200 A HA 0.537 4.857 4.320 -0.000 0.000 0.286 200 A C -1.795 175.700 177.584 -0.149 0.000 1.073 200 A CA -0.669 51.289 52.037 -0.132 0.000 0.727 200 A CB 0.406 19.298 19.000 -0.180 0.000 1.215 200 A HN 0.557 nan 8.150 nan 0.000 0.430 201 Y N 1.835 122.057 120.300 -0.131 0.000 2.420 201 Y HA 0.750 5.300 4.550 -0.000 0.000 0.334 201 Y C 0.706 176.605 175.900 -0.002 0.000 1.094 201 Y CA -0.885 57.191 58.100 -0.040 0.000 1.126 201 Y CB 1.183 39.641 38.460 -0.003 0.000 1.217 201 Y HN 0.616 nan 8.280 nan 0.000 0.462 202 I N -0.446 120.232 120.570 0.180 0.000 3.228 202 I HA 0.521 4.691 4.170 -0.000 0.000 0.157 202 I C -1.318 174.987 176.117 0.314 0.000 0.440 202 I CA -0.661 60.746 61.300 0.179 0.000 2.985 202 I CB 1.208 39.265 38.000 0.095 0.000 1.400 202 I HN 0.481 nan 8.210 nan 0.000 0.501 203 F N -0.685 119.281 119.950 0.026 0.000 3.402 203 F HA 0.454 4.981 4.527 -0.000 0.000 0.322 203 F C -1.260 174.545 175.800 0.009 0.000 0.987 203 F CA -0.516 57.498 58.000 0.024 0.000 0.818 203 F CB 0.591 39.609 39.000 0.030 0.000 2.014 203 F HN 0.283 nan 8.300 nan 0.000 0.417 204 L N -0.739 120.837 121.223 0.588 0.000 3.139 204 L HA 0.572 4.912 4.340 -0.000 0.000 0.224 204 L C 0.216 177.311 176.870 0.374 0.000 1.062 204 L CA 0.250 55.277 54.840 0.312 0.000 1.442 204 L CB 0.029 42.156 42.059 0.113 0.000 1.582 204 L HN 0.911 nan 8.230 nan 0.000 0.486 205 G N -0.799 108.112 108.800 0.186 0.000 2.714 205 G HA2 0.521 4.481 3.960 -0.000 0.000 0.197 205 G HA3 0.521 4.481 3.960 -0.000 0.000 0.197 205 G C -0.355 174.637 174.900 0.153 0.000 1.449 205 G CA 0.284 45.482 45.100 0.162 0.000 1.065 205 G HN 0.523 nan 8.290 nan 0.000 0.575 206 E N -1.919 118.331 120.200 0.083 0.000 4.069 206 E HA 0.177 4.527 4.350 -0.000 0.000 0.186 206 E C 0.687 177.294 176.600 0.011 0.000 1.219 206 E CA -0.427 56.003 56.400 0.050 0.000 0.751 206 E CB -0.544 29.214 29.700 0.097 0.000 2.924 206 E HN 0.195 nan 8.360 nan 0.000 0.552 207 V N 1.952 121.878 119.914 0.020 0.000 3.388 207 V HA 0.305 4.425 4.120 -0.000 0.000 0.301 207 V C 1.078 177.171 176.094 -0.000 0.000 1.160 207 V CA 1.560 63.864 62.300 0.006 0.000 1.277 207 V CB -0.483 31.347 31.823 0.013 0.000 1.018 207 V HN 0.607 nan 8.190 nan 0.000 0.504 208 I N 0.000 120.566 120.570 -0.006 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