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 3b7k_1_C DATA FIRST_RESID 6 DATA SEQUENCE MGEVVMSQAI QPAHATARGE LSAGQLLKWI DTTACLAAEK HAGVSCVTAS DATA SEQUENCE VDDIQFEETA RVGQVITIKA KVTRAFSTSM EISIKVMVQD MLTGIEKLVS DATA SEQUENCE VAFSTFVAKP VGKEKIHLKP VTLLTEQDHV EHNLAAERRK VRLQHXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXTSVQS IELVLPPHAN HHGNTFGGQI DATA SEQUENCE MAWMETVATI SASRLCWAHP FLKSVDMFKF RGPSTVGDRL VFTAIVNNTF DATA SEQUENCE QTCVEVGVRV EAFDCQEWAE GRGRHINSAF LIYNA 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 6 M HA 0.000 nan 4.480 nan 0.000 0.227 6 M C 0.000 176.297 176.300 -0.005 0.000 1.140 6 M CA 0.000 55.297 55.300 -0.005 0.000 0.988 6 M CB 0.000 32.595 32.600 -0.008 0.000 1.302 7 G N 1.061 109.857 108.800 -0.007 0.000 4.632 7 G HA2 0.535 4.496 3.960 0.000 0.000 0.244 7 G HA3 0.535 4.496 3.960 0.000 0.000 0.244 7 G C -1.320 173.572 174.900 -0.013 0.000 1.070 7 G CA -0.263 44.834 45.100 -0.005 0.000 0.791 7 G HN 0.565 nan 8.290 nan 0.000 0.544 8 E N 0.384 120.573 120.200 -0.018 0.000 2.166 8 E HA 0.442 4.793 4.350 0.000 0.000 0.275 8 E C -0.607 175.973 176.600 -0.034 0.000 0.941 8 E CA -0.687 55.697 56.400 -0.027 0.000 0.784 8 E CB 2.992 32.675 29.700 -0.028 0.000 1.115 8 E HN 0.044 nan 8.360 nan 0.000 0.399 9 V N 3.947 123.836 119.914 -0.042 0.000 2.406 9 V HA 0.209 4.329 4.120 0.000 0.000 0.272 9 V C -0.309 175.750 176.094 -0.058 0.000 1.043 9 V CA -0.457 61.813 62.300 -0.051 0.000 0.915 9 V CB 1.424 33.211 31.823 -0.059 0.000 0.988 9 V HN 0.384 nan 8.190 nan 0.000 0.466 10 V N 7.637 127.514 119.914 -0.062 0.000 2.531 10 V HA 0.638 4.759 4.120 0.000 0.000 0.301 10 V C -0.542 175.496 176.094 -0.093 0.000 1.034 10 V CA -0.510 61.747 62.300 -0.071 0.000 0.865 10 V CB 1.655 33.441 31.823 -0.062 0.000 0.995 10 V HN 0.908 nan 8.190 nan 0.000 0.424 11 M N 5.365 124.895 119.600 -0.116 0.000 2.383 11 M HA 0.608 5.088 4.480 0.000 0.000 0.325 11 M C -0.946 175.233 176.300 -0.202 0.000 1.092 11 M CA -0.173 55.027 55.300 -0.167 0.000 0.961 11 M CB 2.107 34.589 32.600 -0.197 0.000 1.672 11 M HN 0.643 nan 8.290 nan 0.000 0.438 12 S N 3.843 119.408 115.700 -0.225 0.000 2.519 12 S HA 0.522 4.992 4.470 0.000 0.000 0.309 12 S C -1.200 173.197 174.600 -0.338 0.000 1.100 12 S CA -0.673 57.384 58.200 -0.238 0.000 1.059 12 S CB 1.477 64.583 63.200 -0.157 0.000 1.008 12 S HN 0.623 nan 8.310 nan 0.000 0.478 13 Q N 1.862 121.393 119.800 -0.450 0.000 2.321 13 Q HA 0.532 4.872 4.340 0.000 0.000 0.270 13 Q C -0.743 175.043 176.000 -0.356 0.000 1.032 13 Q CA -0.571 54.867 55.803 -0.609 0.000 0.784 13 Q CB 2.097 29.948 28.738 -1.479 0.000 1.264 13 Q HN 0.751 nan 8.270 nan 0.000 0.448 14 A N 3.502 126.211 122.820 -0.184 0.000 2.363 14 A HA 0.496 4.816 4.320 0.000 0.000 0.270 14 A C 0.042 177.680 177.584 0.090 0.000 1.121 14 A CA -0.378 51.638 52.037 -0.035 0.000 0.800 14 A CB 0.088 19.094 19.000 0.010 0.000 1.052 14 A HN 0.727 nan 8.150 nan 0.000 0.493 15 I N 3.606 124.262 120.570 0.144 0.000 2.294 15 I HA 0.095 4.266 4.170 0.000 0.000 0.295 15 I C 0.293 176.589 176.117 0.299 0.000 1.098 15 I CA -0.152 61.329 61.300 0.302 0.000 1.277 15 I CB 0.369 38.489 38.000 0.199 0.000 1.434 15 I HN 0.631 nan 8.210 nan 0.000 0.498 16 Q N 7.259 127.326 119.800 0.446 0.000 2.256 16 Q HA 0.281 4.621 4.340 0.000 0.000 0.232 16 Q C -1.703 174.322 176.000 0.042 0.000 0.965 16 Q CA -1.859 54.024 55.803 0.133 0.000 0.908 16 Q CB 0.426 29.164 28.738 0.000 0.000 1.209 16 Q HN 0.267 nan 8.270 nan 0.000 0.489 17 P HA -0.160 nan 4.420 nan 0.000 0.220 17 P C 0.756 178.007 177.300 -0.082 0.000 1.144 17 P CA 1.738 64.820 63.100 -0.031 0.000 0.800 17 P CB 0.111 31.793 31.700 -0.030 0.000 0.772 18 A N -1.081 121.626 122.820 -0.188 0.000 2.067 18 A HA -0.173 4.147 4.320 0.000 0.000 0.219 18 A C 1.394 178.823 177.584 -0.258 0.000 1.158 18 A CA 1.266 53.155 52.037 -0.247 0.000 0.661 18 A CB -1.449 17.362 19.000 -0.315 0.000 0.801 18 A HN 0.348 nan 8.150 nan 0.000 0.452 19 H N -1.090 117.977 119.070 -0.004 0.000 2.551 19 H HA 0.569 5.125 4.556 0.001 0.000 0.271 19 H C 0.871 176.160 175.328 -0.065 0.000 0.984 19 H CA 0.025 56.038 56.048 -0.060 0.000 1.164 19 H CB 0.178 29.920 29.762 -0.034 0.000 1.437 19 H HN 0.526 nan 8.280 nan 0.000 0.550 20 A N 0.814 123.654 122.820 0.033 0.000 2.261 20 A HA 0.568 4.888 4.320 0.000 0.000 0.323 20 A C 0.716 178.291 177.584 -0.016 0.000 1.107 20 A CA -0.265 51.779 52.037 0.013 0.000 0.883 20 A CB 0.645 19.652 19.000 0.010 0.000 1.251 20 A HN 0.316 nan 8.150 nan 0.000 0.502 21 T N -3.216 111.322 114.554 -0.026 0.000 2.876 21 T HA 0.589 4.939 4.350 0.000 0.000 0.277 21 T C 1.275 175.928 174.700 -0.078 0.000 0.997 21 T CA 0.148 62.220 62.100 -0.047 0.000 0.966 21 T CB 0.742 69.585 68.868 -0.041 0.000 1.312 21 T HN 1.313 nan 8.240 nan 0.000 0.598 22 A N -0.088 122.646 122.820 -0.143 0.000 2.019 22 A HA -0.015 4.305 4.320 0.000 0.000 0.219 22 A C 2.504 180.005 177.584 -0.139 0.000 1.164 22 A CA 1.154 53.084 52.037 -0.180 0.000 0.644 22 A CB -0.788 17.995 19.000 -0.361 0.000 0.805 22 A HN 0.795 nan 8.150 nan 0.000 0.449 23 R N -2.083 118.344 120.500 -0.122 0.000 2.100 23 R HA 0.160 4.501 4.340 0.000 0.000 0.220 23 R C 1.254 177.527 176.300 -0.045 0.000 1.091 23 R CA 0.845 56.904 56.100 -0.070 0.000 0.986 23 R CB -0.004 30.268 30.300 -0.046 0.000 0.888 23 R HN 0.694 nan 8.270 nan 0.000 0.444 24 G N 0.728 109.504 108.800 -0.040 0.000 2.155 24 G HA2 -0.155 3.805 3.960 0.000 0.000 0.130 24 G HA3 -0.155 3.805 3.960 0.000 0.000 0.130 24 G C -0.528 174.361 174.900 -0.018 0.000 1.027 24 G CA -0.591 44.494 45.100 -0.024 0.000 0.705 24 G HN 0.254 nan 8.290 nan 0.000 0.496 25 E N -0.459 119.726 120.200 -0.025 0.000 2.212 25 E HA 0.626 4.977 4.350 0.000 0.000 0.270 25 E C 0.078 176.671 176.600 -0.012 0.000 0.956 25 E CA -1.083 55.302 56.400 -0.026 0.000 0.825 25 E CB 2.088 31.761 29.700 -0.044 0.000 1.167 25 E HN 0.234 nan 8.360 nan 0.000 0.400 26 L N 2.185 123.403 121.223 -0.008 0.000 2.513 26 L HA 0.060 4.400 4.340 0.000 0.000 0.272 26 L C 0.022 176.856 176.870 -0.059 0.000 1.187 26 L CA 0.572 55.406 54.840 -0.010 0.000 0.895 26 L CB 0.683 42.746 42.059 0.006 0.000 1.147 26 L HN 0.400 nan 8.230 nan 0.000 0.483 27 S N 3.881 119.541 115.700 -0.068 0.000 2.537 27 S HA 0.268 4.738 4.470 0.000 0.000 0.286 27 S C 1.477 175.985 174.600 -0.155 0.000 1.299 27 S CA 0.018 58.166 58.200 -0.086 0.000 1.067 27 S CB 0.723 63.875 63.200 -0.079 0.000 0.864 27 S HN 0.968 nan 8.310 nan 0.000 0.494 28 A N 5.333 128.057 122.820 -0.161 0.000 1.972 28 A HA 0.066 4.386 4.320 0.000 0.000 0.219 28 A C 2.206 179.675 177.584 -0.191 0.000 1.169 28 A CA 1.805 53.682 52.037 -0.267 0.000 0.635 28 A CB -1.476 17.341 19.000 -0.306 0.000 0.810 28 A HN 1.062 nan 8.150 nan 0.000 0.446 29 G N -0.739 107.982 108.800 -0.133 0.000 2.476 29 G HA2 -0.330 3.630 3.960 0.000 0.000 0.218 29 G HA3 -0.330 3.630 3.960 0.000 0.000 0.218 29 G C 1.620 176.386 174.900 -0.222 0.000 1.164 29 G CA 1.412 46.434 45.100 -0.129 0.000 0.768 29 G HN 0.555 nan 8.290 nan 0.000 0.560 30 Q N -0.319 119.288 119.800 -0.321 0.000 2.084 30 Q HA -0.018 4.322 4.340 0.000 0.000 0.202 30 Q C 2.381 177.978 176.000 -0.672 0.000 0.978 30 Q CA 1.141 56.577 55.803 -0.612 0.000 0.844 30 Q CB -0.526 27.769 28.738 -0.740 0.000 0.898 30 Q HN 0.381 nan 8.270 nan 0.000 0.426 31 L N -0.289 120.716 121.223 -0.362 0.000 2.012 31 L HA -0.130 4.210 4.340 0.000 0.000 0.210 31 L C 1.973 178.879 176.870 0.061 0.000 1.073 31 L CA 1.722 56.524 54.840 -0.064 0.000 0.748 31 L CB -0.659 41.374 42.059 -0.042 0.000 0.891 31 L HN 0.376 nan 8.230 nan 0.000 0.431 32 L N -0.532 120.708 121.223 0.028 0.000 2.046 32 L HA -0.254 4.086 4.340 0.000 0.000 0.208 32 L C 2.659 179.576 176.870 0.079 0.000 1.077 32 L CA 1.773 56.689 54.840 0.126 0.000 0.747 32 L CB -0.610 41.532 42.059 0.139 0.000 0.896 32 L HN 0.320 nan 8.230 nan 0.000 0.432 33 K N -0.697 119.670 120.400 -0.056 0.000 2.063 33 K HA -0.226 4.094 4.320 0.000 0.000 0.208 33 K C 2.111 178.721 176.600 0.017 0.000 1.048 33 K CA 1.507 57.738 56.287 -0.093 0.000 0.928 33 K CB -0.140 32.204 32.500 -0.259 0.000 0.713 33 K HN 0.246 nan 8.250 nan 0.000 0.442 34 W N 0.948 122.216 121.300 -0.052 0.000 2.388 34 W HA -0.032 4.628 4.660 -0.000 0.000 0.294 34 W C 1.851 178.350 176.519 -0.033 0.000 1.212 34 W CA 0.519 57.823 57.345 -0.068 0.000 1.271 34 W CB -0.553 28.859 29.460 -0.079 0.000 1.126 34 W HN 0.086 nan 8.180 nan 0.000 0.535 35 I N -0.068 120.648 120.570 0.243 0.000 2.252 35 I HA -0.282 3.888 4.170 0.000 0.000 0.245 35 I C 2.113 178.326 176.117 0.159 0.000 1.102 35 I CA 1.885 63.291 61.300 0.176 0.000 1.385 35 I CB -0.564 37.549 38.000 0.188 0.000 1.064 35 I HN -0.181 nan 8.210 nan 0.000 0.414 36 D N 0.212 120.722 120.400 0.184 0.000 2.178 36 D HA -0.171 4.469 4.640 0.000 0.000 0.201 36 D C 2.012 178.410 176.300 0.164 0.000 0.980 36 D CA 1.539 55.686 54.000 0.246 0.000 0.842 36 D CB 0.196 41.134 40.800 0.230 0.000 0.948 36 D HN 0.202 nan 8.370 nan 0.000 0.472 37 T N -1.272 113.313 114.554 0.052 0.000 2.732 37 T HA -0.109 4.241 4.350 0.000 0.000 0.261 37 T C 1.939 176.602 174.700 -0.061 0.000 1.040 37 T CA 1.779 63.852 62.100 -0.045 0.000 1.145 37 T CB -0.707 68.120 68.868 -0.070 0.000 0.866 37 T HN 0.164 nan 8.240 nan 0.000 0.427 38 T N 2.272 116.805 114.554 -0.034 0.000 2.759 38 T HA -0.037 4.313 4.350 0.000 0.000 0.269 38 T C 2.396 177.031 174.700 -0.109 0.000 1.042 38 T CA 1.141 63.201 62.100 -0.066 0.000 1.140 38 T CB -0.560 68.281 68.868 -0.045 0.000 0.864 38 T HN 0.420 nan 8.240 nan 0.000 0.455 39 A N 0.562 123.318 122.820 -0.107 0.000 1.873 39 A HA -0.120 4.200 4.320 0.000 0.000 0.215 39 A C 2.727 179.943 177.584 -0.613 0.000 1.186 39 A CA 1.515 53.423 52.037 -0.216 0.000 0.616 39 A CB -1.444 17.552 19.000 -0.006 0.000 0.823 39 A HN 0.626 nan 8.150 nan 0.000 0.442 40 C N -0.457 118.415 119.300 -0.712 0.000 2.429 40 C HA -0.037 4.423 4.460 0.000 0.000 0.277 40 C C 2.627 177.401 174.990 -0.360 0.000 1.262 40 C CA 1.151 59.676 59.018 -0.821 0.000 1.733 40 C CB -1.638 25.982 27.740 -0.199 0.000 2.010 40 C HN 0.581 nan 8.230 nan 0.000 0.483 41 L N 1.024 122.122 121.223 -0.208 0.000 2.131 41 L HA -0.090 4.250 4.340 0.000 0.000 0.210 41 L C 2.944 179.745 176.870 -0.114 0.000 1.092 41 L CA 1.564 56.333 54.840 -0.118 0.000 0.759 41 L CB -0.630 41.375 42.059 -0.089 0.000 0.903 41 L HN 0.451 nan 8.230 nan 0.000 0.435 42 A N -0.092 122.637 122.820 -0.152 0.000 1.898 42 A HA -0.108 4.212 4.320 0.000 0.000 0.216 42 A C 2.550 180.087 177.584 -0.078 0.000 1.181 42 A CA 1.499 53.474 52.037 -0.103 0.000 0.620 42 A CB -0.677 18.260 19.000 -0.105 0.000 0.819 42 A HN 0.369 nan 8.150 nan 0.000 0.442 43 A N -0.047 122.678 122.820 -0.158 0.000 1.908 43 A HA -0.195 4.125 4.320 0.000 0.000 0.218 43 A C 1.916 179.516 177.584 0.027 0.000 1.181 43 A CA 1.717 53.713 52.037 -0.067 0.000 0.627 43 A CB -0.521 18.381 19.000 -0.162 0.000 0.818 43 A HN 0.639 nan 8.150 nan 0.000 0.445 44 E N -0.775 119.415 120.200 -0.015 0.000 2.208 44 E HA -0.135 4.215 4.350 0.000 0.000 0.193 44 E C 2.001 178.616 176.600 0.026 0.000 0.988 44 E CA 0.997 57.411 56.400 0.025 0.000 0.828 44 E CB -0.074 29.638 29.700 0.020 0.000 0.763 44 E HN 0.662 nan 8.360 nan 0.000 0.478 45 K N 0.262 120.672 120.400 0.017 0.000 2.148 45 K HA -0.209 4.111 4.320 0.000 0.000 0.204 45 K C 2.047 178.676 176.600 0.048 0.000 1.050 45 K CA 1.270 57.569 56.287 0.021 0.000 0.942 45 K CB -0.012 32.494 32.500 0.011 0.000 0.724 45 K HN 0.095 nan 8.250 nan 0.000 0.446 46 H N -0.583 118.477 119.070 -0.018 0.000 2.343 46 H HA 0.110 4.667 4.556 0.000 0.000 0.303 46 H C 1.560 176.892 175.328 0.006 0.000 1.068 46 H CA 1.860 57.903 56.048 -0.008 0.000 1.359 46 H CB 0.061 29.816 29.762 -0.012 0.000 1.402 46 H HN 0.269 nan 8.280 nan 0.000 0.515 47 A N -0.835 122.006 122.820 0.035 0.000 1.975 47 A HA 0.248 4.568 4.320 0.000 0.000 0.215 47 A C 2.103 179.680 177.584 -0.012 0.000 1.170 47 A CA 1.033 53.075 52.037 0.007 0.000 0.656 47 A CB -0.719 18.333 19.000 0.088 0.000 0.821 47 A HN 0.761 nan 8.150 nan 0.000 0.449 48 G N -1.559 107.244 108.800 0.006 0.000 2.148 48 G HA2 -0.127 3.833 3.960 0.000 0.000 0.254 48 G HA3 -0.127 3.833 3.960 0.000 0.000 0.254 48 G C 0.327 175.255 174.900 0.046 0.000 0.981 48 G CA 0.929 46.037 45.100 0.014 0.000 0.670 48 G HN 1.758 nan 8.290 nan 0.000 0.528 49 V N -3.898 116.056 119.914 0.067 0.000 3.167 49 V HA 0.892 5.012 4.120 0.000 0.000 0.310 49 V C 0.681 176.854 176.094 0.131 0.000 1.207 49 V CA -0.499 61.864 62.300 0.105 0.000 1.059 49 V CB 1.313 33.189 31.823 0.089 0.000 1.079 49 V HN 0.500 nan 8.190 nan 0.000 0.446 50 S N 0.329 116.140 115.700 0.186 0.000 2.537 50 S HA 0.353 4.824 4.470 0.000 0.000 0.286 50 S C -0.179 174.520 174.600 0.164 0.000 1.299 50 S CA -0.078 58.234 58.200 0.186 0.000 1.067 50 S CB -0.303 63.056 63.200 0.264 0.000 0.864 50 S HN 0.853 nan 8.310 nan 0.000 0.494 51 C N 4.106 123.514 119.300 0.181 0.000 2.507 51 C HA 0.781 5.242 4.460 0.000 0.000 0.319 51 C C 0.280 175.466 174.990 0.326 0.000 1.208 51 C CA -0.931 58.232 59.018 0.242 0.000 1.619 51 C CB 0.604 28.499 27.740 0.259 0.000 2.230 51 C HN 0.729 nan 8.230 nan 0.000 0.492 52 V N 0.207 120.276 119.914 0.258 0.000 2.919 52 V HA 0.679 4.799 4.120 0.000 0.000 0.316 52 V C 0.006 175.989 176.094 -0.185 0.000 1.077 52 V CA -0.404 61.959 62.300 0.106 0.000 0.977 52 V CB 1.276 33.081 31.823 -0.029 0.000 1.039 52 V HN 0.835 nan 8.190 nan 0.000 0.441 53 T N 2.464 116.694 114.554 -0.540 0.000 2.799 53 T HA 0.470 4.820 4.350 0.000 0.000 0.296 53 T C 1.065 175.486 174.700 -0.465 0.000 0.947 53 T CA 0.469 61.975 62.100 -0.989 0.000 1.141 53 T CB 1.166 69.556 68.868 -0.796 0.000 0.891 53 T HN 1.151 nan 8.240 nan 0.000 0.533 54 A N 3.707 126.315 122.820 -0.354 0.000 1.901 54 A HA 0.437 4.757 4.320 0.000 0.000 0.210 54 A C 1.253 178.819 177.584 -0.030 0.000 1.208 54 A CA 0.474 52.450 52.037 -0.101 0.000 0.644 54 A CB 0.075 19.035 19.000 -0.066 0.000 0.863 54 A HN 0.882 nan 8.150 nan 0.000 0.454 55 S N -2.360 113.277 115.700 -0.104 0.000 2.588 55 S HA 0.625 5.095 4.470 0.000 0.000 0.269 55 S C -1.368 173.125 174.600 -0.178 0.000 1.157 55 S CA -0.459 57.642 58.200 -0.165 0.000 0.824 55 S CB 1.489 64.620 63.200 -0.114 0.000 1.126 55 S HN 0.620 nan 8.310 nan 0.000 0.464 56 V N 1.843 121.589 119.914 -0.279 0.000 2.577 56 V HA 0.498 4.618 4.120 0.000 0.000 0.303 56 V C -0.695 175.377 176.094 -0.037 0.000 1.042 56 V CA -0.755 61.473 62.300 -0.119 0.000 0.872 56 V CB 1.586 33.345 31.823 -0.107 0.000 0.998 56 V HN 0.954 nan 8.190 nan 0.000 0.423 57 D N 1.489 121.916 120.400 0.045 0.000 2.376 57 D HA 0.164 4.804 4.640 0.000 0.000 0.268 57 D C -0.133 176.199 176.300 0.054 0.000 1.252 57 D CA -0.221 53.806 54.000 0.046 0.000 1.041 57 D CB 0.375 41.241 40.800 0.110 0.000 1.109 57 D HN 0.522 nan 8.370 nan 0.000 0.552 58 D N 0.173 120.588 120.400 0.026 0.000 2.450 58 D HA 0.127 4.767 4.640 0.000 0.000 0.247 58 D C -0.085 176.200 176.300 -0.024 0.000 1.162 58 D CA 0.482 54.485 54.000 0.005 0.000 0.879 58 D CB 0.244 41.035 40.800 -0.015 0.000 1.163 58 D HN 0.161 nan 8.370 nan 0.000 0.472 59 I N 1.916 122.440 120.570 -0.077 0.000 2.389 59 I HA 0.237 4.407 4.170 0.000 0.000 0.288 59 I C 0.049 175.931 176.117 -0.392 0.000 0.999 59 I CA -0.713 60.436 61.300 -0.252 0.000 1.129 59 I CB 1.664 39.497 38.000 -0.279 0.000 1.288 59 I HN 0.091 nan 8.210 nan 0.000 0.444 60 Q N 5.511 125.055 119.800 -0.427 0.000 2.340 60 Q HA 0.516 4.856 4.340 0.000 0.000 0.268 60 Q C -1.767 173.975 176.000 -0.430 0.000 1.031 60 Q CA -0.687 54.912 55.803 -0.340 0.000 0.804 60 Q CB 2.031 30.693 28.738 -0.126 0.000 1.286 60 Q HN 0.500 nan 8.270 nan 0.000 0.448 61 F N 2.815 122.791 119.950 0.042 0.000 2.334 61 F HA 0.260 4.787 4.527 0.001 0.000 0.367 61 F C 0.855 176.702 175.800 0.078 0.000 1.115 61 F CA -0.431 57.604 58.000 0.058 0.000 1.116 61 F CB 1.194 40.237 39.000 0.071 0.000 1.230 61 F HN 0.689 nan 8.300 nan 0.000 0.484 62 E N 1.002 121.309 120.200 0.178 0.000 2.358 62 E HA -0.010 4.341 4.350 0.000 0.000 0.195 62 E C 0.225 176.903 176.600 0.130 0.000 1.010 62 E CA 0.701 57.179 56.400 0.130 0.000 0.856 62 E CB 0.338 30.081 29.700 0.071 0.000 0.795 62 E HN 0.496 nan 8.360 nan 0.000 0.504 63 E N 0.127 120.412 120.200 0.143 0.000 2.383 63 E HA 0.166 4.516 4.350 0.000 0.000 0.275 63 E C -0.750 175.887 176.600 0.062 0.000 0.918 63 E CA -0.401 56.043 56.400 0.074 0.000 0.764 63 E CB 2.103 31.831 29.700 0.045 0.000 1.252 63 E HN 0.013 nan 8.360 nan 0.000 0.449 64 T N -1.663 112.863 114.554 -0.046 0.000 2.824 64 T HA 0.778 5.128 4.350 0.000 0.000 0.280 64 T C 0.087 174.752 174.700 -0.060 0.000 0.995 64 T CA -0.712 61.341 62.100 -0.078 0.000 1.009 64 T CB 1.560 70.317 68.868 -0.185 0.000 0.955 64 T HN 0.459 nan 8.240 nan 0.000 0.452 65 A N 3.622 126.424 122.820 -0.030 0.000 2.271 65 A HA 0.784 5.104 4.320 0.000 0.000 0.288 65 A C 0.369 177.945 177.584 -0.014 0.000 1.094 65 A CA -0.982 51.051 52.037 -0.007 0.000 0.828 65 A CB 0.556 19.572 19.000 0.027 0.000 1.091 65 A HN 0.946 nan 8.150 nan 0.000 0.493 66 R N -0.078 120.421 120.500 -0.001 0.000 2.892 66 R HA 0.531 4.872 4.340 0.000 0.000 0.265 66 R C -1.143 175.172 176.300 0.025 0.000 1.025 66 R CA -1.038 55.062 56.100 0.000 0.000 0.982 66 R CB 1.432 31.724 30.300 -0.013 0.000 1.185 66 R HN 0.436 nan 8.270 nan 0.000 0.484 67 V N 1.440 121.371 119.914 0.028 0.000 2.720 67 V HA 0.075 4.195 4.120 0.000 0.000 0.307 67 V C 1.358 177.472 176.094 0.033 0.000 1.071 67 V CA 1.962 64.288 62.300 0.044 0.000 1.199 67 V CB 0.680 32.522 31.823 0.031 0.000 0.900 67 V HN 1.127 nan 8.190 nan 0.000 0.494 68 G N 3.288 112.114 108.800 0.043 0.000 2.136 68 G HA2 -0.198 3.762 3.960 0.000 0.000 0.242 68 G HA3 -0.198 3.762 3.960 0.000 0.000 0.242 68 G C -0.039 174.873 174.900 0.020 0.000 0.989 68 G CA 0.287 45.404 45.100 0.027 0.000 0.682 68 G HN 0.689 nan 8.290 nan 0.000 0.522 69 Q N -1.325 118.491 119.800 0.026 0.000 2.378 69 Q HA 0.749 5.090 4.340 0.000 0.000 0.276 69 Q C -0.716 175.291 176.000 0.011 0.000 1.083 69 Q CA -1.037 54.775 55.803 0.014 0.000 0.856 69 Q CB 2.930 31.676 28.738 0.013 0.000 1.383 69 Q HN 0.183 nan 8.270 nan 0.000 0.458 70 V N 1.861 121.769 119.914 -0.009 0.000 2.487 70 V HA 0.387 4.507 4.120 0.000 0.000 0.298 70 V C -0.522 175.545 176.094 -0.046 0.000 1.028 70 V CA -0.610 61.666 62.300 -0.040 0.000 0.860 70 V CB 1.663 33.453 31.823 -0.054 0.000 0.991 70 V HN 0.611 nan 8.190 nan 0.000 0.427 71 I N 3.887 124.411 120.570 -0.077 0.000 2.365 71 I HA 0.373 4.544 4.170 0.000 0.000 0.291 71 I C 0.172 176.213 176.117 -0.127 0.000 1.004 71 I CA 0.148 61.410 61.300 -0.065 0.000 1.311 71 I CB 1.810 39.814 38.000 0.005 0.000 1.401 71 I HN 0.548 nan 8.210 nan 0.000 0.491 72 T N 7.456 121.963 114.554 -0.078 0.000 2.812 72 T HA 0.609 4.959 4.350 0.000 0.000 0.282 72 T C -0.219 174.444 174.700 -0.061 0.000 0.990 72 T CA -0.346 61.701 62.100 -0.090 0.000 0.960 72 T CB 1.502 70.328 68.868 -0.070 0.000 0.948 72 T HN 0.268 nan 8.240 nan 0.000 0.438 73 I N 3.129 123.654 120.570 -0.075 0.000 2.465 73 I HA 0.456 4.626 4.170 0.000 0.000 0.291 73 I C -0.213 175.871 176.117 -0.055 0.000 1.014 73 I CA -0.870 60.402 61.300 -0.046 0.000 1.093 73 I CB 1.897 39.879 38.000 -0.029 0.000 1.267 73 I HN 0.309 nan 8.210 nan 0.000 0.431 74 K N 4.957 125.329 120.400 -0.047 0.000 2.270 74 K HA 0.858 5.178 4.320 0.000 0.000 0.255 74 K C -0.997 175.573 176.600 -0.050 0.000 0.936 74 K CA -0.571 55.687 56.287 -0.050 0.000 0.809 74 K CB 2.398 34.870 32.500 -0.046 0.000 1.131 74 K HN 0.652 nan 8.250 nan 0.000 0.427 75 A N 2.803 125.593 122.820 -0.049 0.000 2.371 75 A HA 0.645 4.965 4.320 0.000 0.000 0.311 75 A C -1.270 176.289 177.584 -0.043 0.000 1.068 75 A CA -0.679 51.330 52.037 -0.048 0.000 0.744 75 A CB 1.227 20.193 19.000 -0.057 0.000 1.239 75 A HN 0.672 nan 8.150 nan 0.000 0.435 76 K N 1.675 122.056 120.400 -0.031 0.000 2.464 76 K HA 0.607 4.927 4.320 0.000 0.000 0.253 76 K C -1.563 175.026 176.600 -0.019 0.000 0.933 76 K CA -0.562 55.711 56.287 -0.024 0.000 0.801 76 K CB 2.200 34.691 32.500 -0.015 0.000 1.271 76 K HN 0.458 nan 8.250 nan 0.000 0.430 77 V N 3.753 123.635 119.914 -0.053 0.000 2.432 77 V HA 0.088 4.208 4.120 0.000 0.000 0.271 77 V C 1.179 177.207 176.094 -0.111 0.000 1.046 77 V CA -0.002 62.236 62.300 -0.103 0.000 0.945 77 V CB 0.815 32.506 31.823 -0.219 0.000 0.992 77 V HN 1.081 nan 8.190 nan 0.000 0.471 78 T N 2.134 116.642 114.554 -0.077 0.000 3.039 78 T HA 0.241 4.592 4.350 0.000 0.000 0.250 78 T C 0.717 175.337 174.700 -0.134 0.000 1.052 78 T CA 0.015 62.084 62.100 -0.052 0.000 1.125 78 T CB 0.417 69.308 68.868 0.037 0.000 0.908 78 T HN 0.489 nan 8.240 nan 0.000 0.473 79 R N -0.027 120.313 120.500 -0.267 0.000 2.594 79 R HA 0.645 4.986 4.340 0.000 0.000 0.265 79 R C -2.093 173.805 176.300 -0.670 0.000 1.070 79 R CA -0.510 55.303 56.100 -0.478 0.000 0.909 79 R CB 1.776 31.650 30.300 -0.710 0.000 1.243 79 R HN 0.300 nan 8.270 nan 0.000 0.455 80 A N 2.949 125.404 122.820 -0.608 0.000 2.325 80 A HA 0.660 4.980 4.320 0.000 0.000 0.333 80 A C -0.834 176.415 177.584 -0.559 0.000 1.155 80 A CA -0.542 51.213 52.037 -0.469 0.000 0.814 80 A CB 0.546 19.480 19.000 -0.111 0.000 1.206 80 A HN 0.642 nan 8.150 nan 0.000 0.482 81 F N 0.409 120.383 119.950 0.039 0.000 2.534 81 F HA 0.283 4.811 4.527 0.000 0.000 0.274 81 F C 2.120 177.957 175.800 0.061 0.000 0.917 81 F CA 1.172 59.193 58.000 0.035 0.000 1.145 81 F CB 0.034 39.039 39.000 0.009 0.000 1.145 81 F HN 0.533 nan 8.300 nan 0.000 0.746 82 S N -1.548 114.313 115.700 0.268 0.000 4.428 82 S HA 0.026 4.496 4.470 0.000 0.000 0.199 82 S C 1.441 176.111 174.600 0.117 0.000 1.156 82 S CA 0.696 58.999 58.200 0.171 0.000 1.134 82 S CB -0.606 62.681 63.200 0.145 0.000 1.531 82 S HN 0.317 nan 8.310 nan 0.000 0.551 83 T N 0.349 114.971 114.554 0.112 0.000 2.990 83 T HA 0.363 4.713 4.350 0.000 0.000 0.250 83 T C 0.619 175.400 174.700 0.135 0.000 1.041 83 T CA 0.615 62.766 62.100 0.085 0.000 1.010 83 T CB 0.160 69.053 68.868 0.042 0.000 1.003 83 T HN 0.433 nan 8.240 nan 0.000 0.499 84 S N 0.712 116.531 115.700 0.197 0.000 2.621 84 S HA 0.839 5.309 4.470 0.000 0.000 0.302 84 S C -0.807 173.995 174.600 0.337 0.000 1.093 84 S CA -0.981 57.367 58.200 0.246 0.000 1.017 84 S CB 1.732 65.052 63.200 0.200 0.000 1.077 84 S HN 0.319 nan 8.310 nan 0.000 0.517 85 M N 1.411 121.184 119.600 0.288 0.000 2.446 85 M HA 0.449 4.930 4.480 0.000 0.000 0.294 85 M C -0.722 175.728 176.300 0.250 0.000 1.158 85 M CA -0.300 55.108 55.300 0.180 0.000 0.899 85 M CB 2.539 35.184 32.600 0.075 0.000 1.687 85 M HN 0.835 nan 8.290 nan 0.000 0.455 86 E N 2.637 122.959 120.200 0.204 0.000 2.249 86 E HA 0.546 4.896 4.350 0.000 0.000 0.280 86 E C -1.600 175.101 176.600 0.169 0.000 1.016 86 E CA -0.361 56.168 56.400 0.214 0.000 0.830 86 E CB 1.051 30.863 29.700 0.187 0.000 1.081 86 E HN 0.567 nan 8.360 nan 0.000 0.395 87 I N 2.966 123.685 120.570 0.249 0.000 2.418 87 I HA 0.107 4.278 4.170 0.000 0.000 0.287 87 I C 0.002 176.268 176.117 0.247 0.000 1.008 87 I CA -0.465 60.952 61.300 0.195 0.000 1.104 87 I CB 1.951 40.038 38.000 0.144 0.000 1.264 87 I HN 0.315 nan 8.210 nan 0.000 0.438 88 S N 6.978 122.775 115.700 0.161 0.000 2.523 88 S HA 0.627 5.097 4.470 0.000 0.000 0.275 88 S C -0.467 174.053 174.600 -0.134 0.000 1.281 88 S CA -0.235 57.929 58.200 -0.060 0.000 1.050 88 S CB 0.170 63.377 63.200 0.012 0.000 0.937 88 S HN 0.401 nan 8.310 nan 0.000 0.492 89 I N 4.154 124.572 120.570 -0.252 0.000 2.569 89 I HA 0.522 4.692 4.170 0.000 0.000 0.296 89 I C -0.247 175.769 176.117 -0.170 0.000 1.028 89 I CA -0.665 60.547 61.300 -0.147 0.000 1.082 89 I CB 2.166 40.120 38.000 -0.076 0.000 1.264 89 I HN 0.503 nan 8.210 nan 0.000 0.429 90 K N 5.011 125.352 120.400 -0.099 0.000 2.507 90 K HA 0.697 5.017 4.320 0.000 0.000 0.251 90 K C -1.902 174.676 176.600 -0.037 0.000 0.943 90 K CA -0.518 55.722 56.287 -0.080 0.000 0.794 90 K CB 2.107 34.562 32.500 -0.074 0.000 1.188 90 K HN 0.394 nan 8.250 nan 0.000 0.428 91 V N 5.347 125.253 119.914 -0.014 0.000 2.487 91 V HA 0.507 4.627 4.120 0.000 0.000 0.298 91 V C -0.285 175.823 176.094 0.023 0.000 1.028 91 V CA -0.770 61.544 62.300 0.023 0.000 0.860 91 V CB 1.536 33.409 31.823 0.084 0.000 0.991 91 V HN 0.791 nan 8.190 nan 0.000 0.427 92 M N 4.245 123.851 119.600 0.011 0.000 2.662 92 M HA 0.657 5.137 4.480 0.000 0.000 0.310 92 M C -0.925 175.382 176.300 0.011 0.000 1.204 92 M CA -0.810 54.495 55.300 0.009 0.000 0.891 92 M CB 2.326 34.921 32.600 -0.008 0.000 1.732 92 M HN 0.445 nan 8.290 nan 0.000 0.467 93 V N 1.888 121.810 119.914 0.013 0.000 2.735 93 V HA 0.529 4.650 4.120 0.000 0.000 0.310 93 V C -1.250 174.844 176.094 -0.001 0.000 1.061 93 V CA -0.318 61.987 62.300 0.009 0.000 0.913 93 V CB 2.315 34.152 31.823 0.022 0.000 1.005 93 V HN 0.948 nan 8.190 nan 0.000 0.428 94 Q N 3.516 123.311 119.800 -0.008 0.000 2.337 94 Q HA 0.392 4.733 4.340 0.000 0.000 0.270 94 Q C -1.383 174.612 176.000 -0.008 0.000 1.043 94 Q CA -0.684 55.113 55.803 -0.010 0.000 0.794 94 Q CB 2.021 30.749 28.738 -0.017 0.000 1.281 94 Q HN 0.900 nan 8.270 nan 0.000 0.446 95 D N 3.114 123.510 120.400 -0.006 0.000 2.348 95 D HA 0.075 4.715 4.640 0.000 0.000 0.253 95 D C 0.952 177.248 176.300 -0.007 0.000 1.161 95 D CA 0.277 54.274 54.000 -0.005 0.000 0.876 95 D CB 0.860 41.657 40.800 -0.005 0.000 1.160 95 D HN 0.617 nan 8.370 nan 0.000 0.459 96 M N 2.802 122.399 119.600 -0.005 0.000 2.460 96 M HA -0.072 4.408 4.480 0.000 0.000 0.263 96 M C 0.939 177.235 176.300 -0.006 0.000 1.071 96 M CA 1.046 56.342 55.300 -0.007 0.000 1.096 96 M CB 0.123 32.721 32.600 -0.004 0.000 1.408 96 M HN 0.561 nan 8.290 nan 0.000 0.463 97 L N -2.482 118.738 121.223 -0.005 0.000 2.347 97 L HA 0.052 4.392 4.340 0.000 0.000 0.196 97 L C 2.263 179.130 176.870 -0.005 0.000 1.072 97 L CA 0.561 55.398 54.840 -0.004 0.000 0.817 97 L CB -0.976 41.081 42.059 -0.003 0.000 1.029 97 L HN 0.021 nan 8.230 nan 0.000 0.478 98 T N -0.029 114.522 114.554 -0.005 0.000 2.737 98 T HA -0.042 4.308 4.350 0.000 0.000 0.265 98 T C 1.415 176.112 174.700 -0.006 0.000 1.038 98 T CA 1.619 63.716 62.100 -0.005 0.000 1.144 98 T CB -0.409 68.456 68.868 -0.005 0.000 0.866 98 T HN 0.623 nan 8.240 nan 0.000 0.434 99 G N 0.961 109.757 108.800 -0.007 0.000 2.132 99 G HA2 -0.231 3.729 3.960 0.000 0.000 0.234 99 G HA3 -0.231 3.729 3.960 0.000 0.000 0.234 99 G C 0.117 175.012 174.900 -0.007 0.000 0.989 99 G CA 0.039 45.134 45.100 -0.008 0.000 0.676 99 G HN 0.599 nan 8.290 nan 0.000 0.522 100 I N 1.147 121.714 120.570 -0.006 0.000 2.395 100 I HA 0.491 4.661 4.170 0.000 0.000 0.289 100 I C 0.387 176.501 176.117 -0.005 0.000 1.023 100 I CA -0.550 60.747 61.300 -0.005 0.000 1.350 100 I CB 0.582 38.580 38.000 -0.004 0.000 1.409 100 I HN 0.236 nan 8.210 nan 0.000 0.507 101 E N 6.993 127.190 120.200 -0.005 0.000 2.212 101 E HA 0.548 4.898 4.350 0.000 0.000 0.270 101 E C -1.126 175.474 176.600 0.000 0.000 0.956 101 E CA -0.989 55.408 56.400 -0.004 0.000 0.825 101 E CB 1.881 31.577 29.700 -0.007 0.000 1.167 101 E HN 0.429 nan 8.360 nan 0.000 0.400 102 K N 0.999 121.401 120.400 0.004 0.000 2.508 102 K HA 0.336 4.656 4.320 0.000 0.000 0.260 102 K C -1.457 175.152 176.600 0.014 0.000 0.949 102 K CA -1.034 55.259 56.287 0.009 0.000 0.834 102 K CB 1.882 34.389 32.500 0.012 0.000 1.365 102 K HN 0.217 nan 8.250 nan 0.000 0.437 103 L N 2.937 124.169 121.223 0.016 0.000 2.360 103 L HA 0.106 4.446 4.340 0.000 0.000 0.276 103 L C 0.327 177.220 176.870 0.039 0.000 1.121 103 L CA 0.488 55.339 54.840 0.018 0.000 0.845 103 L CB 1.143 43.207 42.059 0.009 0.000 1.143 103 L HN 0.612 nan 8.230 nan 0.000 0.452 104 V N 2.609 122.556 119.914 0.054 0.000 2.492 104 V HA 0.257 4.377 4.120 0.000 0.000 0.241 104 V C 0.734 176.888 176.094 0.100 0.000 1.041 104 V CA 0.894 63.261 62.300 0.110 0.000 1.057 104 V CB 0.133 32.046 31.823 0.151 0.000 0.711 104 V HN 0.814 nan 8.190 nan 0.000 0.468 105 S N -1.139 114.581 115.700 0.033 0.000 2.542 105 S HA 0.572 5.042 4.470 0.000 0.000 0.276 105 S C -1.560 172.989 174.600 -0.085 0.000 1.148 105 S CA -0.395 57.769 58.200 -0.060 0.000 0.886 105 S CB 1.981 65.101 63.200 -0.133 0.000 1.109 105 S HN -0.039 nan 8.310 nan 0.000 0.458 106 V N 3.324 123.164 119.914 -0.125 0.000 2.409 106 V HA 0.940 5.061 4.120 0.000 0.000 0.291 106 V C 0.344 176.297 176.094 -0.235 0.000 1.020 106 V CA 0.060 62.254 62.300 -0.176 0.000 0.848 106 V CB 0.747 32.483 31.823 -0.145 0.000 0.990 106 V HN 1.115 nan 8.190 nan 0.000 0.430 107 A N 4.376 127.001 122.820 -0.324 0.000 2.567 107 A HA 0.983 5.303 4.320 0.000 0.000 0.289 107 A C -1.824 175.482 177.584 -0.463 0.000 1.177 107 A CA -0.480 51.385 52.037 -0.287 0.000 0.694 107 A CB 1.751 20.664 19.000 -0.144 0.000 1.292 107 A HN 0.521 nan 8.150 nan 0.000 0.425 108 F N 0.123 120.079 119.950 0.010 0.000 2.547 108 F HA 0.724 5.251 4.527 0.000 0.000 0.316 108 F C 0.461 176.292 175.800 0.052 0.000 1.121 108 F CA -0.207 57.812 58.000 0.032 0.000 0.911 108 F CB 2.531 41.542 39.000 0.018 0.000 1.179 108 F HN 0.548 nan 8.300 nan 0.000 0.443 109 S N 1.088 116.971 115.700 0.305 0.000 2.570 109 S HA 0.832 5.302 4.470 0.000 0.000 0.286 109 S C -1.098 173.666 174.600 0.274 0.000 1.099 109 S CA -0.449 57.898 58.200 0.244 0.000 0.913 109 S CB 1.509 64.879 63.200 0.283 0.000 1.085 109 S HN 0.551 nan 8.310 nan 0.000 0.480 110 T N 3.123 117.770 114.554 0.154 0.000 2.807 110 T HA 0.630 4.980 4.350 0.000 0.000 0.279 110 T C -1.167 173.568 174.700 0.058 0.000 0.993 110 T CA -0.214 61.980 62.100 0.156 0.000 0.970 110 T CB 0.498 69.405 68.868 0.065 0.000 0.950 110 T HN 0.430 nan 8.240 nan 0.000 0.441 111 F N 1.219 121.223 119.950 0.090 0.000 2.546 111 F HA 0.655 5.182 4.527 0.000 0.000 0.320 111 F C -0.191 175.657 175.800 0.081 0.000 1.076 111 F CA -0.976 57.071 58.000 0.078 0.000 0.928 111 F CB 1.962 41.007 39.000 0.076 0.000 1.189 111 F HN 0.243 nan 8.300 nan 0.000 0.465 112 V N 2.742 122.773 119.914 0.195 0.000 2.495 112 V HA 0.686 4.806 4.120 0.000 0.000 0.298 112 V C -0.472 175.711 176.094 0.149 0.000 1.031 112 V CA -0.850 61.533 62.300 0.138 0.000 0.871 112 V CB 1.707 33.566 31.823 0.060 0.000 0.988 112 V HN 0.847 nan 8.190 nan 0.000 0.432 113 A N 5.069 127.965 122.820 0.126 0.000 2.354 113 A HA 0.572 4.892 4.320 0.000 0.000 0.281 113 A C -0.115 177.508 177.584 0.064 0.000 1.174 113 A CA -0.219 51.882 52.037 0.106 0.000 0.828 113 A CB 0.128 19.184 19.000 0.094 0.000 1.099 113 A HN 0.737 nan 8.150 nan 0.000 0.516 114 K N 3.726 124.165 120.400 0.065 0.000 2.201 114 K HA 0.477 4.797 4.320 0.000 0.000 0.278 114 K C -2.424 174.176 176.600 -0.000 0.000 1.027 114 K CA -1.820 54.483 56.287 0.026 0.000 0.909 114 K CB 0.907 33.426 32.500 0.032 0.000 1.062 114 K HN 0.492 nan 8.250 nan 0.000 0.465 115 P HA 0.014 nan 4.420 nan 0.000 0.277 115 P C 0.294 177.535 177.300 -0.098 0.000 1.240 115 P CA -0.419 62.653 63.100 -0.048 0.000 0.798 115 P CB 1.170 32.841 31.700 -0.048 0.000 0.979 116 V N 1.994 121.853 119.914 -0.091 0.000 2.232 116 V HA -0.025 4.095 4.120 0.000 0.000 0.239 116 V C 1.852 177.869 176.094 -0.130 0.000 1.040 116 V CA 2.386 64.598 62.300 -0.147 0.000 0.996 116 V CB -1.444 30.337 31.823 -0.071 0.000 0.638 116 V HN 0.807 nan 8.190 nan 0.000 0.453 117 G N 0.105 108.860 108.800 -0.074 0.000 2.882 117 G HA2 0.212 4.172 3.960 0.000 0.000 0.164 117 G HA3 0.212 4.172 3.960 0.000 0.000 0.164 117 G C 0.177 175.049 174.900 -0.047 0.000 1.429 117 G CA -0.308 44.758 45.100 -0.057 0.000 1.059 117 G HN 0.539 nan 8.290 nan 0.000 0.581 118 K N 0.757 121.138 120.400 -0.031 0.000 3.006 118 K HA 0.220 4.540 4.320 0.000 0.000 0.265 118 K C -0.197 176.391 176.600 -0.019 0.000 1.279 118 K CA 0.058 56.330 56.287 -0.024 0.000 1.229 118 K CB 0.288 32.779 32.500 -0.016 0.000 1.555 118 K HN 0.398 nan 8.250 nan 0.000 0.300 119 E N 2.281 122.466 120.200 -0.026 0.000 2.216 119 E HA 0.124 4.474 4.350 0.000 0.000 0.279 119 E C -0.706 175.873 176.600 -0.036 0.000 0.997 119 E CA -0.841 55.547 56.400 -0.021 0.000 0.817 119 E CB 0.954 30.642 29.700 -0.021 0.000 1.096 119 E HN 0.189 nan 8.360 nan 0.000 0.393 120 K N 4.899 125.280 120.400 -0.031 0.000 2.276 120 K HA 0.269 4.589 4.320 0.000 0.000 0.285 120 K C 0.064 176.558 176.600 -0.177 0.000 1.062 120 K CA -0.343 55.885 56.287 -0.098 0.000 0.918 120 K CB 0.457 32.954 32.500 -0.005 0.000 1.055 120 K HN 0.458 nan 8.250 nan 0.000 0.477 121 I N 0.015 120.416 120.570 -0.282 0.000 2.377 121 I HA 0.341 4.511 4.170 0.000 0.000 0.293 121 I C -0.254 175.596 176.117 -0.445 0.000 0.987 121 I CA -0.644 60.516 61.300 -0.235 0.000 1.185 121 I CB 1.175 39.120 38.000 -0.091 0.000 1.341 121 I HN 0.354 nan 8.210 nan 0.000 0.455 122 H N 6.842 125.931 119.070 0.032 0.000 2.970 122 H HA 0.454 5.011 4.556 0.000 0.000 0.315 122 H C -0.786 174.562 175.328 0.034 0.000 0.992 122 H CA -0.565 55.505 56.048 0.037 0.000 1.363 122 H CB 1.783 31.561 29.762 0.028 0.000 1.532 122 H HN 0.530 nan 8.280 nan 0.000 0.514 123 L N 3.569 124.875 121.223 0.138 0.000 2.397 123 L HA 0.182 4.523 4.340 0.000 0.000 0.271 123 L C 0.972 177.909 176.870 0.112 0.000 1.148 123 L CA -0.384 54.523 54.840 0.112 0.000 0.825 123 L CB 0.666 42.825 42.059 0.167 0.000 1.117 123 L HN 0.457 nan 8.230 nan 0.000 0.456 124 K N 2.535 122.964 120.400 0.048 0.000 2.126 124 K HA 0.492 4.812 4.320 0.000 0.000 0.257 124 K C -2.589 174.104 176.600 0.156 0.000 1.007 124 K CA -1.780 54.538 56.287 0.050 0.000 0.928 124 K CB 0.131 32.610 32.500 -0.035 0.000 1.013 124 K HN 0.166 nan 8.250 nan 0.000 0.473 125 P HA -0.041 nan 4.420 nan 0.000 0.271 125 P C -0.780 176.607 177.300 0.145 0.000 1.233 125 P CA -0.500 62.657 63.100 0.095 0.000 0.789 125 P CB 0.451 32.174 31.700 0.037 0.000 0.951 126 V N 1.994 121.944 119.914 0.060 0.000 2.461 126 V HA 0.083 4.203 4.120 0.000 0.000 0.275 126 V C 0.539 176.626 176.094 -0.012 0.000 1.047 126 V CA -0.008 62.309 62.300 0.029 0.000 0.955 126 V CB 0.636 32.395 31.823 -0.105 0.000 0.988 126 V HN 0.539 nan 8.190 nan 0.000 0.471 127 T N 7.848 122.408 114.554 0.010 0.000 2.793 127 T HA 0.226 4.576 4.350 0.000 0.000 0.289 127 T C -0.012 174.651 174.700 -0.063 0.000 0.956 127 T CA 0.289 62.375 62.100 -0.023 0.000 1.177 127 T CB -0.408 68.461 68.868 0.002 0.000 0.897 127 T HN 0.334 nan 8.240 nan 0.000 0.533 128 L N 4.869 126.018 121.223 -0.123 0.000 2.289 128 L HA 0.430 4.770 4.340 0.000 0.000 0.285 128 L C 0.605 177.448 176.870 -0.044 0.000 1.049 128 L CA -0.550 54.176 54.840 -0.192 0.000 0.804 128 L CB 1.169 42.877 42.059 -0.585 0.000 1.195 128 L HN 0.501 nan 8.230 nan 0.000 0.428 129 L N 1.039 122.266 121.223 0.007 0.000 2.691 129 L HA 0.278 4.618 4.340 0.000 0.000 0.185 129 L C 1.000 177.925 176.870 0.091 0.000 1.081 129 L CA 0.901 55.772 54.840 0.052 0.000 0.865 129 L CB 0.558 42.631 42.059 0.024 0.000 1.370 129 L HN 0.569 nan 8.230 nan 0.000 0.488 130 T N -0.257 114.344 114.554 0.078 0.000 2.813 130 T HA 0.039 4.389 4.350 0.000 0.000 0.297 130 T C 0.877 175.665 174.700 0.148 0.000 1.036 130 T CA -0.242 61.907 62.100 0.082 0.000 1.044 130 T CB 1.038 69.938 68.868 0.053 0.000 0.993 130 T HN 0.033 nan 8.240 nan 0.000 0.535 131 E N 0.405 120.662 120.200 0.095 0.000 2.106 131 E HA -0.098 4.252 4.350 0.000 0.000 0.192 131 E C 2.199 178.867 176.600 0.113 0.000 0.984 131 E CA 0.793 57.248 56.400 0.090 0.000 0.806 131 E CB -0.166 29.551 29.700 0.028 0.000 0.750 131 E HN 0.615 nan 8.360 nan 0.000 0.458 132 Q N 0.772 120.622 119.800 0.082 0.000 2.170 132 Q HA -0.169 4.171 4.340 0.000 0.000 0.203 132 Q C 1.192 177.241 176.000 0.081 0.000 0.976 132 Q CA 1.605 57.452 55.803 0.074 0.000 0.858 132 Q CB -0.132 28.637 28.738 0.051 0.000 0.907 132 Q HN 0.172 nan 8.270 nan 0.000 0.433 133 D N -0.556 119.890 120.400 0.076 0.000 2.092 133 D HA -0.198 4.442 4.640 0.000 0.000 0.193 133 D C 1.757 178.066 176.300 0.015 0.000 0.994 133 D CA 1.418 55.436 54.000 0.030 0.000 0.828 133 D CB -0.321 40.473 40.800 -0.010 0.000 0.963 133 D HN 0.498 nan 8.370 nan 0.000 0.450 134 H N -0.095 118.991 119.070 0.027 0.000 2.387 134 H HA -0.038 4.519 4.556 0.000 0.000 0.299 134 H C 2.345 177.716 175.328 0.072 0.000 1.090 134 H CA 0.662 56.729 56.048 0.031 0.000 1.332 134 H CB -0.030 29.731 29.762 -0.002 0.000 1.386 134 H HN 0.012 nan 8.280 nan 0.000 0.516 135 V N 1.025 121.042 119.914 0.170 0.000 2.343 135 V HA -0.225 3.896 4.120 0.000 0.000 0.247 135 V C 2.425 178.578 176.094 0.098 0.000 1.051 135 V CA 2.019 64.388 62.300 0.115 0.000 1.036 135 V CB -0.306 31.569 31.823 0.086 0.000 0.654 135 V HN 0.311 nan 8.190 nan 0.000 0.451 136 E N -0.783 119.474 120.200 0.095 0.000 2.152 136 E HA -0.200 4.150 4.350 0.000 0.000 0.192 136 E C 2.235 178.869 176.600 0.057 0.000 0.983 136 E CA 0.973 57.420 56.400 0.079 0.000 0.818 136 E CB -0.320 29.431 29.700 0.085 0.000 0.758 136 E HN 0.702 nan 8.360 nan 0.000 0.467 137 H N 0.159 119.212 119.070 -0.029 0.000 2.353 137 H HA -0.062 4.494 4.556 0.000 0.000 0.300 137 H C 1.366 176.685 175.328 -0.016 0.000 1.090 137 H CA 1.609 57.621 56.048 -0.059 0.000 1.327 137 H CB 0.233 29.928 29.762 -0.113 0.000 1.383 137 H HN 0.137 nan 8.280 nan 0.000 0.508 138 N N 1.005 119.783 118.700 0.130 0.000 2.039 138 N HA -0.119 4.621 4.740 0.000 0.000 0.193 138 N C 2.294 177.805 175.510 0.001 0.000 1.044 138 N CA 1.016 54.115 53.050 0.081 0.000 0.847 138 N CB -0.623 37.924 38.487 0.101 0.000 1.030 138 N HN 0.352 nan 8.380 nan 0.000 0.422 139 L N 0.607 121.828 121.223 -0.004 0.000 2.456 139 L HA 0.033 4.373 4.340 0.000 0.000 0.224 139 L C 2.147 178.954 176.870 -0.106 0.000 1.148 139 L CA 0.251 55.066 54.840 -0.042 0.000 0.825 139 L CB -0.394 41.651 42.059 -0.023 0.000 0.937 139 L HN 0.113 nan 8.230 nan 0.000 0.450 140 A N 0.413 123.171 122.820 -0.104 0.000 1.930 140 A HA -0.103 4.218 4.320 0.000 0.000 0.217 140 A C 2.568 180.143 177.584 -0.015 0.000 1.175 140 A CA 1.581 53.559 52.037 -0.099 0.000 0.627 140 A CB -0.401 18.543 19.000 -0.094 0.000 0.815 140 A HN 0.381 nan 8.150 nan 0.000 0.443 141 A N -0.530 122.286 122.820 -0.006 0.000 1.929 141 A HA -0.066 4.254 4.320 0.000 0.000 0.216 141 A C 1.911 179.460 177.584 -0.057 0.000 1.176 141 A CA 1.430 53.469 52.037 0.003 0.000 0.628 141 A CB -0.324 18.688 19.000 0.020 0.000 0.816 141 A HN 0.415 nan 8.150 nan 0.000 0.444 142 E N 0.175 120.338 120.200 -0.061 0.000 2.150 142 E HA -0.136 4.214 4.350 0.000 0.000 0.193 142 E C 2.139 178.680 176.600 -0.098 0.000 0.985 142 E CA 0.862 57.221 56.400 -0.068 0.000 0.814 142 E CB -0.276 29.392 29.700 -0.054 0.000 0.752 142 E HN 0.608 nan 8.360 nan 0.000 0.466 143 R N 0.243 120.658 120.500 -0.141 0.000 2.119 143 R HA 0.050 4.391 4.340 0.000 0.000 0.222 143 R C 2.471 178.676 176.300 -0.157 0.000 1.088 143 R CA 0.508 56.496 56.100 -0.186 0.000 0.984 143 R CB -0.090 30.005 30.300 -0.343 0.000 0.884 143 R HN 0.006 nan 8.270 nan 0.000 0.447 144 R N 1.506 121.914 120.500 -0.154 0.000 2.075 144 R HA -0.104 4.237 4.340 0.000 0.000 0.232 144 R C 1.721 177.917 176.300 -0.173 0.000 1.126 144 R CA 1.459 57.436 56.100 -0.205 0.000 0.963 144 R CB 0.101 30.182 30.300 -0.365 0.000 0.858 144 R HN 0.080 nan 8.270 nan 0.000 0.435 145 K N -0.217 120.102 120.400 -0.135 0.000 2.009 145 K HA -0.117 4.203 4.320 0.000 0.000 0.210 145 K C 2.045 178.601 176.600 -0.072 0.000 1.049 145 K CA 1.650 57.878 56.287 -0.098 0.000 0.929 145 K CB -0.206 32.250 32.500 -0.073 0.000 0.714 145 K HN -0.005 nan 8.250 nan 0.000 0.440 146 V N 1.414 121.286 119.914 -0.070 0.000 2.282 146 V HA -0.322 3.798 4.120 0.000 0.000 0.249 146 V C 2.290 178.367 176.094 -0.029 0.000 1.057 146 V CA 1.817 64.088 62.300 -0.048 0.000 1.032 146 V CB -0.478 31.305 31.823 -0.066 0.000 0.645 146 V HN 0.303 nan 8.190 nan 0.000 0.447 147 R N -0.465 120.001 120.500 -0.056 0.000 2.132 147 R HA -0.204 4.136 4.340 0.000 0.000 0.233 147 R C 2.265 178.564 176.300 -0.001 0.000 1.125 147 R CA 2.082 58.162 56.100 -0.035 0.000 0.914 147 R CB -0.697 29.561 30.300 -0.071 0.000 0.845 147 R HN 0.392 nan 8.270 nan 0.000 0.431 148 L N 0.430 121.626 121.223 -0.046 0.000 2.187 148 L HA -0.236 4.105 4.340 0.000 0.000 0.213 148 L C 2.632 179.490 176.870 -0.020 0.000 1.100 148 L CA 1.101 55.915 54.840 -0.043 0.000 0.765 148 L CB -0.334 41.678 42.059 -0.078 0.000 0.904 148 L HN 0.270 nan 8.230 nan 0.000 0.437 149 Q N -0.822 118.974 119.800 -0.007 0.000 2.123 149 Q HA -0.103 4.237 4.340 0.000 0.000 0.199 149 Q C 1.327 177.344 176.000 0.029 0.000 0.966 149 Q CA 1.057 56.861 55.803 0.002 0.000 0.845 149 Q CB 0.001 28.740 28.738 0.001 0.000 0.907 149 Q HN 0.465 nan 8.270 nan 0.000 0.439 182 S N 0.287 115.973 115.700 -0.022 0.000 2.537 182 S HA 0.781 5.252 4.470 0.000 0.000 0.270 182 S C -1.463 173.133 174.600 -0.007 0.000 1.142 182 S CA -0.675 57.513 58.200 -0.019 0.000 0.870 182 S CB 2.423 65.616 63.200 -0.012 0.000 1.112 182 S HN 0.585 nan 8.310 nan 0.000 0.466 183 V N 2.409 122.320 119.914 -0.006 0.000 2.487 183 V HA 0.558 4.678 4.120 0.000 0.000 0.298 183 V C -0.344 175.764 176.094 0.023 0.000 1.028 183 V CA -0.525 61.778 62.300 0.005 0.000 0.860 183 V CB 1.561 33.380 31.823 -0.007 0.000 0.991 183 V HN 0.989 nan 8.190 nan 0.000 0.427 184 Q N 2.509 122.327 119.800 0.030 0.000 2.256 184 Q HA 0.734 5.074 4.340 0.000 0.000 0.257 184 Q C -0.664 175.368 176.000 0.054 0.000 0.936 184 Q CA -0.067 55.766 55.803 0.050 0.000 0.903 184 Q CB 1.796 30.560 28.738 0.043 0.000 1.263 184 Q HN 0.821 nan 8.270 nan 0.000 0.440 185 S N 3.296 119.051 115.700 0.091 0.000 2.671 185 S HA 0.764 5.234 4.470 0.000 0.000 0.277 185 S C -1.793 172.880 174.600 0.121 0.000 1.165 185 S CA -0.734 57.510 58.200 0.073 0.000 0.822 185 S CB 1.417 64.629 63.200 0.020 0.000 1.150 185 S HN 0.684 nan 8.310 nan 0.000 0.479 186 I N 1.576 122.169 120.570 0.038 0.000 2.722 186 I HA 0.608 4.779 4.170 0.000 0.000 0.292 186 I C -1.834 174.174 176.117 -0.181 0.000 1.267 186 I CA -0.233 61.060 61.300 -0.012 0.000 1.036 186 I CB 1.970 39.948 38.000 -0.038 0.000 1.281 186 I HN 0.658 nan 8.210 nan 0.000 0.423 187 E N 5.148 125.167 120.200 -0.302 0.000 2.293 187 E HA 0.517 4.867 4.350 0.000 0.000 0.270 187 E C -1.757 174.550 176.600 -0.488 0.000 0.879 187 E CA -0.613 55.426 56.400 -0.603 0.000 0.756 187 E CB 2.351 31.176 29.700 -1.457 0.000 1.208 187 E HN 0.517 nan 8.360 nan 0.000 0.428 188 L N 4.404 125.410 121.223 -0.361 0.000 2.264 188 L HA 0.438 4.778 4.340 0.000 0.000 0.289 188 L C -1.160 175.659 176.870 -0.085 0.000 1.044 188 L CA -0.617 54.098 54.840 -0.208 0.000 0.807 188 L CB 1.199 43.181 42.059 -0.129 0.000 1.192 188 L HN 0.391 nan 8.230 nan 0.000 0.425 189 V N 6.779 126.699 119.914 0.009 0.000 2.446 189 V HA 0.135 4.256 4.120 0.000 0.000 0.276 189 V C 0.385 176.653 176.094 0.289 0.000 1.030 189 V CA -0.033 62.405 62.300 0.231 0.000 1.033 189 V CB 0.488 32.438 31.823 0.212 0.000 0.993 189 V HN 0.547 nan 8.190 nan 0.000 0.477 190 L N 7.756 129.320 121.223 0.568 0.000 2.298 190 L HA 0.537 4.877 4.340 0.000 0.000 0.268 190 L C -1.359 175.620 176.870 0.180 0.000 1.010 190 L CA -2.020 53.007 54.840 0.312 0.000 0.812 190 L CB 1.179 43.397 42.059 0.264 0.000 1.331 190 L HN 0.248 nan 8.230 nan 0.000 0.450 191 P HA -0.132 nan 4.420 nan 0.000 0.216 191 P C -1.462 175.844 177.300 0.010 0.000 1.157 191 P CA 1.808 64.930 63.100 0.036 0.000 0.880 191 P CB -0.704 31.012 31.700 0.026 0.000 0.791 192 P HA -0.124 nan 4.420 nan 0.000 0.234 192 P C 0.455 177.751 177.300 -0.007 0.000 1.167 192 P CA 1.422 64.471 63.100 -0.086 0.000 0.763 192 P CB -0.599 30.983 31.700 -0.197 0.000 0.835 193 H N -0.909 118.290 119.070 0.214 0.000 2.539 193 H HA 0.504 5.060 4.556 0.000 0.000 0.269 193 H C 0.727 176.167 175.328 0.187 0.000 0.980 193 H CA -0.229 55.958 56.048 0.232 0.000 1.152 193 H CB 0.397 30.315 29.762 0.260 0.000 1.407 193 H HN 0.139 nan 8.280 nan 0.000 0.564 194 A N 0.977 123.849 122.820 0.088 0.000 2.572 194 A HA 0.375 4.695 4.320 0.000 0.000 0.295 194 A C -0.725 176.542 177.584 -0.529 0.000 1.072 194 A CA -1.165 50.642 52.037 -0.383 0.000 0.691 194 A CB 1.049 19.966 19.000 -0.139 0.000 1.291 194 A HN 0.410 nan 8.150 nan 0.000 0.404 195 N N 0.510 118.693 118.700 -0.861 0.000 2.354 195 N HA 0.097 4.837 4.740 0.000 0.000 0.246 195 N C 0.970 176.413 175.510 -0.112 0.000 1.285 195 N CA 0.356 53.198 53.050 -0.347 0.000 0.925 195 N CB 0.047 38.385 38.487 -0.248 0.000 1.174 195 N HN 0.800 nan 8.380 nan 0.000 0.478 196 H N -1.158 117.816 119.070 -0.160 0.000 2.560 196 H HA -0.095 4.461 4.556 0.000 0.000 0.283 196 H C 0.370 175.630 175.328 -0.113 0.000 1.028 196 H CA 1.475 57.441 56.048 -0.137 0.000 1.221 196 H CB -0.624 29.056 29.762 -0.137 0.000 1.363 196 H HN 0.790 nan 8.280 nan 0.000 0.594 197 H N -0.159 118.695 119.070 -0.361 0.000 2.465 197 H HA 0.168 4.725 4.556 0.000 0.000 0.289 197 H C 1.518 176.756 175.328 -0.150 0.000 1.022 197 H CA 0.489 56.366 56.048 -0.285 0.000 1.340 197 H CB 0.640 30.233 29.762 -0.281 0.000 1.437 197 H HN 0.594 nan 8.280 nan 0.000 0.539 198 G N 0.214 108.995 108.800 -0.031 0.000 2.227 198 G HA2 -0.214 3.746 3.960 0.000 0.000 0.168 198 G HA3 -0.214 3.746 3.960 0.000 0.000 0.168 198 G C -0.610 174.249 174.900 -0.068 0.000 1.006 198 G CA -0.567 44.510 45.100 -0.039 0.000 0.684 198 G HN 0.266 nan 8.290 nan 0.000 0.489 199 N N 2.156 120.790 118.700 -0.110 0.000 2.401 199 N HA 0.449 5.189 4.740 0.000 0.000 0.255 199 N C 0.279 175.647 175.510 -0.237 0.000 1.110 199 N CA 0.226 53.197 53.050 -0.131 0.000 0.949 199 N CB 0.803 39.228 38.487 -0.104 0.000 1.110 199 N HN 0.140 nan 8.380 nan 0.000 0.490 200 T N 3.076 117.551 114.554 -0.132 0.000 2.800 200 T HA -0.098 4.253 4.350 0.000 0.000 0.283 200 T C 0.367 174.987 174.700 -0.132 0.000 0.999 200 T CA 0.324 62.373 62.100 -0.085 0.000 1.176 200 T CB -0.356 68.552 68.868 0.066 0.000 0.973 200 T HN 0.171 nan 8.240 nan 0.000 0.519 201 F N 2.013 121.963 119.950 -0.001 0.000 2.602 201 F HA 0.263 4.790 4.527 0.000 0.000 0.367 201 F C 1.816 177.536 175.800 -0.134 0.000 1.126 201 F CA 0.187 58.162 58.000 -0.041 0.000 1.321 201 F CB 0.071 39.068 39.000 -0.004 0.000 1.094 201 F HN 0.693 nan 8.300 nan 0.000 0.594 202 G N 1.865 110.644 108.800 -0.036 0.000 2.421 202 G HA2 -0.184 3.776 3.960 0.000 0.000 0.216 202 G HA3 -0.184 3.776 3.960 0.000 0.000 0.216 202 G C 1.809 176.778 174.900 0.115 0.000 1.171 202 G CA 0.712 45.631 45.100 -0.301 0.000 0.775 202 G HN 0.912 nan 8.290 nan 0.000 0.543 203 G N -0.050 108.836 108.800 0.144 0.000 2.432 203 G HA2 -0.175 3.785 3.960 0.000 0.000 0.219 203 G HA3 -0.175 3.785 3.960 0.000 0.000 0.219 203 G C 1.764 176.663 174.900 -0.002 0.000 1.135 203 G CA 1.358 46.524 45.100 0.111 0.000 0.767 203 G HN 0.496 nan 8.290 nan 0.000 0.550 204 Q N 0.571 120.343 119.800 -0.048 0.000 2.046 204 Q HA 0.011 4.351 4.340 0.000 0.000 0.200 204 Q C 2.433 178.179 176.000 -0.423 0.000 0.975 204 Q CA 1.245 56.844 55.803 -0.340 0.000 0.836 204 Q CB -0.414 28.143 28.738 -0.301 0.000 0.896 204 Q HN 0.548 nan 8.270 nan 0.000 0.428 205 I N -0.282 120.292 120.570 0.007 0.000 2.286 205 I HA -0.286 3.884 4.170 0.000 0.000 0.248 205 I C 2.317 178.638 176.117 0.340 0.000 1.115 205 I CA 1.142 62.671 61.300 0.381 0.000 1.392 205 I CB -0.325 38.035 38.000 0.600 0.000 1.065 205 I HN 0.296 nan 8.210 nan 0.000 0.418 206 M N 0.120 119.899 119.600 0.298 0.000 2.279 206 M HA -0.166 4.314 4.480 0.000 0.000 0.264 206 M C 2.437 178.783 176.300 0.078 0.000 1.062 206 M CA 1.611 57.059 55.300 0.246 0.000 1.099 206 M CB -0.366 32.428 32.600 0.323 0.000 1.394 206 M HN 0.363 nan 8.290 nan 0.000 0.426 207 A N -0.028 122.761 122.820 -0.053 0.000 1.843 207 A HA -0.135 4.185 4.320 0.000 0.000 0.213 207 A C 1.640 179.173 177.584 -0.084 0.000 1.202 207 A CA 0.876 52.831 52.037 -0.137 0.000 0.607 207 A CB -1.007 17.818 19.000 -0.291 0.000 0.847 207 A HN 0.595 nan 8.150 nan 0.000 0.445 208 W N -0.377 120.815 121.300 -0.179 0.000 2.341 208 W HA -0.141 4.519 4.660 -0.000 0.000 0.283 208 W C 2.254 178.415 176.519 -0.597 0.000 1.215 208 W CA 1.143 58.206 57.345 -0.469 0.000 1.211 208 W CB -0.962 28.071 29.460 -0.712 0.000 1.131 208 W HN 0.378 nan 8.180 nan 0.000 0.552 209 M N 0.342 119.891 119.600 -0.084 0.000 2.229 209 M HA -0.218 4.262 4.480 0.000 0.000 0.264 209 M C 2.037 178.342 176.300 0.009 0.000 1.063 209 M CA 2.301 57.603 55.300 0.003 0.000 1.114 209 M CB -0.063 32.593 32.600 0.093 0.000 1.387 209 M HN -0.016 nan 8.290 nan 0.000 0.420 210 E N -1.331 118.884 120.200 0.025 0.000 2.166 210 E HA -0.056 4.294 4.350 0.000 0.000 0.192 210 E C 1.402 178.057 176.600 0.091 0.000 0.967 210 E CA 1.610 58.071 56.400 0.101 0.000 0.840 210 E CB -0.681 29.068 29.700 0.082 0.000 0.795 210 E HN 0.343 nan 8.360 nan 0.000 0.470 211 T N 0.059 114.625 114.554 0.021 0.000 2.881 211 T HA -0.087 4.263 4.350 0.000 0.000 0.270 211 T C 1.876 176.562 174.700 -0.022 0.000 1.068 211 T CA 1.278 63.383 62.100 0.009 0.000 1.131 211 T CB -0.251 68.624 68.868 0.012 0.000 0.871 211 T HN 0.058 nan 8.240 nan 0.000 0.479 212 V N 1.430 121.309 119.914 -0.058 0.000 2.446 212 V HA 0.073 4.193 4.120 0.000 0.000 0.244 212 V C 3.005 179.076 176.094 -0.040 0.000 1.039 212 V CA 1.138 63.405 62.300 -0.055 0.000 1.045 212 V CB -1.230 30.553 31.823 -0.066 0.000 0.681 212 V HN 0.525 nan 8.190 nan 0.000 0.459 213 A N 0.402 123.215 122.820 -0.012 0.000 1.877 213 A HA -0.234 4.086 4.320 0.000 0.000 0.216 213 A C 2.396 179.810 177.584 -0.285 0.000 1.186 213 A CA 2.599 54.610 52.037 -0.042 0.000 0.620 213 A CB -1.143 17.954 19.000 0.163 0.000 0.822 213 A HN 0.481 nan 8.150 nan 0.000 0.443 214 T N 0.725 115.133 114.554 -0.244 0.000 2.653 214 T HA -0.206 4.144 4.350 0.000 0.000 0.268 214 T C 1.758 176.306 174.700 -0.253 0.000 1.035 214 T CA 1.844 63.721 62.100 -0.372 0.000 1.154 214 T CB -0.568 68.287 68.868 -0.021 0.000 0.862 214 T HN 0.479 nan 8.240 nan 0.000 0.441 215 I N 0.702 121.196 120.570 -0.126 0.000 2.226 215 I HA -0.156 4.014 4.170 0.000 0.000 0.245 215 I C 2.787 178.845 176.117 -0.098 0.000 1.100 215 I CA 0.965 62.221 61.300 -0.073 0.000 1.374 215 I CB -0.465 37.517 38.000 -0.031 0.000 1.057 215 I HN 0.213 nan 8.210 nan 0.000 0.413 216 S N 0.517 116.140 115.700 -0.129 0.000 2.368 216 S HA -0.123 4.348 4.470 0.000 0.000 0.224 216 S C 2.195 176.686 174.600 -0.183 0.000 1.029 216 S CA 1.355 59.480 58.200 -0.126 0.000 0.988 216 S CB -0.184 62.953 63.200 -0.105 0.000 0.838 216 S HN 0.484 nan 8.310 nan 0.000 0.462 217 A N 0.175 122.817 122.820 -0.295 0.000 2.015 217 A HA 0.038 4.358 4.320 0.000 0.000 0.219 217 A C 2.320 179.757 177.584 -0.244 0.000 1.163 217 A CA 1.748 53.588 52.037 -0.328 0.000 0.646 217 A CB -0.753 17.876 19.000 -0.617 0.000 0.806 217 A HN 0.513 nan 8.150 nan 0.000 0.448 218 S N -1.292 114.290 115.700 -0.196 0.000 2.436 218 S HA -0.036 4.434 4.470 0.000 0.000 0.228 218 S C 1.994 176.552 174.600 -0.070 0.000 1.014 218 S CA 0.995 59.125 58.200 -0.117 0.000 0.950 218 S CB -0.174 62.981 63.200 -0.074 0.000 0.784 218 S HN 0.647 nan 8.310 nan 0.000 0.504 219 R N 0.538 120.982 120.500 -0.094 0.000 2.153 219 R HA 0.150 4.490 4.340 0.000 0.000 0.218 219 R C 2.100 178.149 176.300 -0.419 0.000 1.072 219 R CA 0.476 56.534 56.100 -0.070 0.000 0.990 219 R CB -0.103 30.189 30.300 -0.013 0.000 0.889 219 R HN 0.287 nan 8.270 nan 0.000 0.452 220 L N 0.651 121.637 121.223 -0.396 0.000 1.995 220 L HA 0.019 4.360 4.340 0.000 0.000 0.206 220 L C 0.519 176.953 176.870 -0.726 0.000 1.098 220 L CA 1.358 55.917 54.840 -0.469 0.000 0.762 220 L CB -0.569 41.325 42.059 -0.276 0.000 0.900 220 L HN 0.348 nan 8.230 nan 0.000 0.441 221 C N -2.129 116.865 119.300 -0.510 0.000 2.388 221 C HA 0.333 4.793 4.460 0.000 0.000 0.362 221 C C 0.301 175.074 174.990 -0.363 0.000 1.266 221 C CA -1.252 57.480 59.018 -0.476 0.000 2.028 221 C CB -1.154 26.447 27.740 -0.233 0.000 2.440 221 C HN 0.526 nan 8.230 nan 0.000 0.547 222 W N 3.094 124.354 121.300 -0.066 0.000 1.564 222 W HA 0.495 5.155 4.660 0.001 0.000 0.448 222 W C 0.688 177.145 176.519 -0.102 0.000 0.601 222 W CA -0.038 57.255 57.345 -0.088 0.000 2.326 222 W CB -0.271 29.151 29.460 -0.064 0.000 1.355 222 W HN 1.072 nan 8.180 nan 0.000 0.382 223 A N 0.127 122.972 122.820 0.042 0.000 2.549 223 A HA 0.409 4.729 4.320 0.000 0.000 0.297 223 A C -0.983 176.566 177.584 -0.059 0.000 1.061 223 A CA -0.859 51.177 52.037 -0.001 0.000 0.690 223 A CB 0.903 19.934 19.000 0.052 0.000 1.287 223 A HN 0.281 nan 8.150 nan 0.000 0.402 224 H N 2.410 121.531 119.070 0.086 0.000 3.017 224 H HA 0.291 4.847 4.556 0.000 0.000 0.276 224 H C -2.116 173.284 175.328 0.119 0.000 1.062 224 H CA -0.185 55.913 56.048 0.085 0.000 1.486 224 H CB 0.139 29.949 29.762 0.081 0.000 1.507 224 H HN 0.452 nan 8.280 nan 0.000 0.508 225 P HA 0.241 nan 4.420 nan 0.000 0.287 225 P C -0.695 176.818 177.300 0.355 0.000 1.279 225 P CA -0.798 62.434 63.100 0.220 0.000 0.867 225 P CB 1.086 32.852 31.700 0.108 0.000 1.127 226 F N 0.283 120.352 119.950 0.198 0.000 2.508 226 F HA 0.605 5.132 4.527 0.000 0.000 0.325 226 F C -0.750 175.090 175.800 0.067 0.000 1.090 226 F CA -1.775 56.308 58.000 0.138 0.000 0.945 226 F CB 0.548 39.582 39.000 0.057 0.000 1.156 226 F HN 0.047 nan 8.300 nan 0.000 0.463 227 L N 3.792 124.983 121.223 -0.053 0.000 2.416 227 L HA 0.283 4.623 4.340 0.000 0.000 0.272 227 L C 0.765 177.585 176.870 -0.083 0.000 1.161 227 L CA 0.515 55.114 54.840 -0.402 0.000 0.845 227 L CB 0.805 42.584 42.059 -0.468 0.000 1.119 227 L HN 1.019 nan 8.230 nan 0.000 0.464 228 K N 1.215 121.558 120.400 -0.095 0.000 2.380 228 K HA 0.255 4.575 4.320 0.000 0.000 0.200 228 K C -0.313 176.393 176.600 0.177 0.000 1.201 228 K CA 0.585 56.922 56.287 0.083 0.000 0.916 228 K CB 0.508 32.971 32.500 -0.061 0.000 1.187 228 K HN 0.784 nan 8.250 nan 0.000 0.498 229 S N -0.574 115.173 115.700 0.079 0.000 2.547 229 S HA 0.497 4.967 4.470 0.000 0.000 0.270 229 S C -1.192 173.437 174.600 0.047 0.000 1.150 229 S CA -0.973 57.251 58.200 0.041 0.000 0.850 229 S CB 2.198 65.396 63.200 -0.004 0.000 1.118 229 S HN -0.139 nan 8.310 nan 0.000 0.461 230 V N 2.303 122.247 119.914 0.050 0.000 2.409 230 V HA 0.448 4.568 4.120 0.000 0.000 0.291 230 V C -0.707 175.450 176.094 0.105 0.000 1.020 230 V CA -0.640 61.716 62.300 0.093 0.000 0.848 230 V CB 1.454 33.366 31.823 0.149 0.000 0.990 230 V HN 0.940 nan 8.190 nan 0.000 0.430 231 D N 3.606 124.084 120.400 0.130 0.000 2.372 231 D HA 0.152 4.792 4.640 0.000 0.000 0.243 231 D C 0.417 176.842 176.300 0.209 0.000 1.121 231 D CA -0.047 54.028 54.000 0.123 0.000 0.898 231 D CB 1.050 41.920 40.800 0.116 0.000 1.202 231 D HN 0.516 nan 8.370 nan 0.000 0.428 232 M N 3.416 123.072 119.600 0.093 0.000 2.286 232 M HA 0.045 4.525 4.480 0.000 0.000 0.365 232 M C -1.174 175.314 176.300 0.312 0.000 1.443 232 M CA 0.542 55.897 55.300 0.091 0.000 0.951 232 M CB -0.300 32.181 32.600 -0.198 0.000 1.961 232 M HN 0.367 nan 8.290 nan 0.000 0.468 233 F N 4.066 124.051 119.950 0.058 0.000 2.619 233 F HA 0.633 5.160 4.527 0.000 0.000 0.308 233 F C -1.699 174.077 175.800 -0.040 0.000 1.097 233 F CA -1.304 56.725 58.000 0.049 0.000 0.953 233 F CB 1.087 40.094 39.000 0.013 0.000 1.287 233 F HN 0.548 nan 8.300 nan 0.000 0.446 234 K N 2.640 122.963 120.400 -0.127 0.000 2.123 234 K HA 0.571 4.891 4.320 0.000 0.000 0.259 234 K C -1.732 174.739 176.600 -0.215 0.000 0.960 234 K CA -0.705 55.464 56.287 -0.197 0.000 0.872 234 K CB 1.053 33.535 32.500 -0.030 0.000 1.079 234 K HN 0.676 nan 8.250 nan 0.000 0.440 235 F N 3.638 123.531 119.950 -0.096 0.000 2.424 235 F HA 0.297 4.824 4.527 0.000 0.000 0.356 235 F C 1.518 177.329 175.800 0.019 0.000 1.110 235 F CA -0.178 57.825 58.000 0.004 0.000 1.161 235 F CB 1.138 40.112 39.000 -0.043 0.000 1.115 235 F HN 0.536 nan 8.300 nan 0.000 0.507 236 R N 2.126 122.757 120.500 0.218 0.000 2.074 236 R HA 0.219 4.559 4.340 0.000 0.000 0.218 236 R C 0.878 177.244 176.300 0.110 0.000 1.137 236 R CA 0.543 56.722 56.100 0.132 0.000 0.998 236 R CB -0.089 30.287 30.300 0.127 0.000 0.895 236 R HN 0.734 nan 8.270 nan 0.000 0.442 237 G N 2.057 110.936 108.800 0.131 0.000 2.481 237 G HA2 0.491 4.451 3.960 0.000 0.000 0.315 237 G HA3 0.491 4.451 3.960 0.000 0.000 0.315 237 G C -2.664 172.283 174.900 0.078 0.000 1.231 237 G CA -1.130 44.018 45.100 0.079 0.000 0.968 237 G HN -0.090 nan 8.290 nan 0.000 0.482 238 P HA 0.330 nan 4.420 nan 0.000 0.274 238 P C -0.291 177.017 177.300 0.014 0.000 1.231 238 P CA -0.173 62.934 63.100 0.013 0.000 0.790 238 P CB 1.855 33.550 31.700 -0.007 0.000 0.951 239 S N 0.171 115.877 115.700 0.010 0.000 2.689 239 S HA 0.718 5.189 4.470 0.000 0.000 0.306 239 S C -0.765 173.838 174.600 0.006 0.000 1.104 239 S CA -0.348 57.863 58.200 0.018 0.000 0.973 239 S CB 1.224 64.457 63.200 0.054 0.000 1.121 239 S HN 0.714 nan 8.310 nan 0.000 0.523 240 T N 0.754 115.319 114.554 0.019 0.000 2.889 240 T HA 0.454 4.804 4.350 0.000 0.000 0.315 240 T C -1.307 173.414 174.700 0.035 0.000 1.291 240 T CA -0.565 61.542 62.100 0.013 0.000 1.028 240 T CB 0.892 69.763 68.868 0.004 0.000 1.235 240 T HN 0.548 nan 8.240 nan 0.000 0.491 241 V N 3.790 123.725 119.914 0.035 0.000 2.539 241 V HA 0.406 4.526 4.120 0.000 0.000 0.300 241 V C 1.896 178.018 176.094 0.046 0.000 1.019 241 V CA 1.617 63.952 62.300 0.057 0.000 1.160 241 V CB -0.047 31.805 31.823 0.048 0.000 0.901 241 V HN 1.484 nan 8.190 nan 0.000 0.481 242 G N 3.509 112.339 108.800 0.050 0.000 2.231 242 G HA2 -0.161 3.799 3.960 0.000 0.000 0.206 242 G HA3 -0.161 3.799 3.960 0.000 0.000 0.206 242 G C -0.095 174.800 174.900 -0.007 0.000 0.996 242 G CA -0.108 45.005 45.100 0.022 0.000 0.645 242 G HN 0.660 nan 8.290 nan 0.000 0.498 243 D N 0.899 121.300 120.400 0.003 0.000 2.368 243 D HA 0.540 5.180 4.640 0.000 0.000 0.240 243 D C 0.874 177.109 176.300 -0.108 0.000 1.169 243 D CA 0.256 54.242 54.000 -0.023 0.000 0.906 243 D CB 0.460 41.265 40.800 0.009 0.000 1.187 243 D HN 0.306 nan 8.370 nan 0.000 0.435 244 R N 0.598 120.984 120.500 -0.190 0.000 2.338 244 R HA 0.500 4.840 4.340 0.000 0.000 0.317 244 R C -0.664 175.537 176.300 -0.164 0.000 0.968 244 R CA -0.459 55.436 56.100 -0.342 0.000 0.849 244 R CB 0.868 30.639 30.300 -0.881 0.000 1.128 244 R HN 0.247 nan 8.270 nan 0.000 0.448 245 L N 3.096 124.207 121.223 -0.186 0.000 2.265 245 L HA 0.481 4.821 4.340 0.000 0.000 0.289 245 L C -0.476 176.233 176.870 -0.268 0.000 1.033 245 L CA -1.155 53.546 54.840 -0.230 0.000 0.814 245 L CB 1.532 43.462 42.059 -0.215 0.000 1.203 245 L HN 0.281 nan 8.230 nan 0.000 0.423 246 V N 3.969 123.765 119.914 -0.195 0.000 2.432 246 V HA 0.341 4.462 4.120 0.000 0.000 0.275 246 V C -0.324 175.603 176.094 -0.279 0.000 1.043 246 V CA -0.119 62.143 62.300 -0.063 0.000 0.925 246 V CB 1.201 33.142 31.823 0.197 0.000 0.985 246 V HN 0.362 nan 8.190 nan 0.000 0.466 247 F N 2.953 122.903 119.950 0.000 0.000 2.426 247 F HA 0.595 5.122 4.527 0.000 0.000 0.348 247 F C 0.575 176.368 175.800 -0.012 0.000 1.124 247 F CA -0.526 57.468 58.000 -0.011 0.000 1.008 247 F CB 2.095 41.087 39.000 -0.014 0.000 1.139 247 F HN 0.499 nan 8.300 nan 0.000 0.452 248 T N 0.466 115.090 114.554 0.116 0.000 2.841 248 T HA 0.915 5.265 4.350 0.000 0.000 0.283 248 T C -0.748 173.971 174.700 0.032 0.000 1.000 248 T CA -0.890 61.247 62.100 0.061 0.000 0.977 248 T CB 1.878 70.760 68.868 0.023 0.000 0.979 248 T HN 0.798 nan 8.240 nan 0.000 0.446 249 A N 3.080 125.907 122.820 0.013 0.000 2.422 249 A HA 0.866 5.186 4.320 0.000 0.000 0.302 249 A C -0.527 177.037 177.584 -0.033 0.000 1.041 249 A CA -1.155 50.869 52.037 -0.021 0.000 0.708 249 A CB 0.947 19.939 19.000 -0.014 0.000 1.257 249 A HN 1.242 nan 8.150 nan 0.000 0.414 250 I N -0.596 119.944 120.570 -0.049 0.000 2.828 250 I HA 0.727 4.897 4.170 0.000 0.000 0.302 250 I C -0.608 175.488 176.117 -0.035 0.000 1.101 250 I CA -1.355 59.922 61.300 -0.039 0.000 1.031 250 I CB 2.021 40.004 38.000 -0.028 0.000 1.231 250 I HN 0.239 nan 8.210 nan 0.000 0.427 251 V N 4.328 124.225 119.914 -0.030 0.000 2.529 251 V HA 0.032 4.152 4.120 0.000 0.000 0.292 251 V C 0.915 177.020 176.094 0.018 0.000 1.028 251 V CA 0.202 62.495 62.300 -0.012 0.000 1.074 251 V CB 0.404 32.207 31.823 -0.033 0.000 0.958 251 V HN 0.965 nan 8.190 nan 0.000 0.481 252 N N 3.980 122.716 118.700 0.059 0.000 2.517 252 N HA 0.046 4.786 4.740 0.000 0.000 0.202 252 N C 0.352 175.917 175.510 0.092 0.000 1.042 252 N CA 0.259 53.370 53.050 0.101 0.000 0.952 252 N CB 0.456 39.067 38.487 0.208 0.000 1.211 252 N HN 0.693 nan 8.380 nan 0.000 0.458 253 N N -0.530 118.230 118.700 0.100 0.000 2.287 253 N HA 0.283 5.023 4.740 0.000 0.000 0.289 253 N C -2.077 173.486 175.510 0.088 0.000 1.066 253 N CA -0.186 52.914 53.050 0.084 0.000 0.841 253 N CB 2.098 40.633 38.487 0.081 0.000 1.599 253 N HN -0.131 nan 8.380 nan 0.000 0.476 254 T N 3.064 117.668 114.554 0.085 0.000 3.064 254 T HA 0.272 4.623 4.350 0.000 0.000 0.367 254 T C -1.119 173.664 174.700 0.138 0.000 1.202 254 T CA -0.293 61.855 62.100 0.080 0.000 1.133 254 T CB -0.505 68.376 68.868 0.021 0.000 1.074 254 T HN 0.346 nan 8.240 nan 0.000 0.519 255 F N 4.152 124.101 119.950 -0.001 0.000 2.404 255 F HA 0.479 5.006 4.527 0.000 0.000 0.359 255 F C 0.705 176.501 175.800 -0.007 0.000 1.134 255 F CA -1.227 56.771 58.000 -0.004 0.000 1.160 255 F CB 0.576 39.575 39.000 -0.001 0.000 1.186 255 F HN 0.344 nan 8.300 nan 0.000 0.526 256 Q N 3.455 123.032 119.800 -0.371 0.000 2.354 256 Q HA 0.107 4.447 4.340 0.000 0.000 0.310 256 Q C 1.102 176.941 176.000 -0.268 0.000 1.104 256 Q CA 1.972 57.611 55.803 -0.273 0.000 0.968 256 Q CB 0.397 28.992 28.738 -0.239 0.000 1.251 256 Q HN 1.012 nan 8.270 nan 0.000 0.411 257 T N -2.206 112.259 114.554 -0.148 0.000 6.412 257 T HA -0.214 4.136 4.350 0.000 0.000 0.279 257 T C 0.025 174.685 174.700 -0.067 0.000 2.177 257 T CA 0.713 62.755 62.100 -0.097 0.000 3.599 257 T CB -2.301 66.511 68.868 -0.093 0.000 1.259 257 T HN 0.563 nan 8.240 nan 0.000 1.146 258 C N 0.730 120.000 119.300 -0.049 0.000 2.686 258 C HA 0.830 5.290 4.460 0.000 0.000 0.318 258 C C -0.095 174.911 174.990 0.026 0.000 1.160 258 C CA -0.477 58.543 59.018 0.002 0.000 1.396 258 C CB 1.765 29.539 27.740 0.056 0.000 1.924 258 C HN 0.786 nan 8.230 nan 0.000 0.471 259 V N 3.760 123.699 119.914 0.042 0.000 2.447 259 V HA 0.452 4.572 4.120 0.000 0.000 0.292 259 V C -0.290 175.867 176.094 0.105 0.000 1.021 259 V CA -0.030 62.301 62.300 0.052 0.000 0.850 259 V CB 1.325 33.149 31.823 0.002 0.000 1.005 259 V HN 0.954 nan 8.190 nan 0.000 0.426 260 E N 4.268 124.536 120.200 0.112 0.000 2.289 260 E HA 0.501 4.851 4.350 0.000 0.000 0.278 260 E C -1.216 175.470 176.600 0.142 0.000 1.032 260 E CA -0.225 56.268 56.400 0.155 0.000 0.854 260 E CB 1.839 31.643 29.700 0.174 0.000 1.046 260 E HN 0.649 nan 8.360 nan 0.000 0.409 261 V N 4.251 124.258 119.914 0.155 0.000 2.525 261 V HA 0.662 4.782 4.120 0.000 0.000 0.299 261 V C -0.251 175.833 176.094 -0.017 0.000 1.034 261 V CA -0.221 62.120 62.300 0.069 0.000 0.863 261 V CB 1.390 33.240 31.823 0.044 0.000 0.999 261 V HN 0.703 nan 8.190 nan 0.000 0.423 262 G N 5.358 114.059 108.800 -0.165 0.000 2.395 262 G HA2 0.581 4.541 3.960 0.000 0.000 0.283 262 G HA3 0.581 4.541 3.960 0.000 0.000 0.283 262 G C -0.869 173.855 174.900 -0.294 0.000 1.178 262 G CA -0.402 44.405 45.100 -0.487 0.000 0.837 262 G HN 1.047 nan 8.290 nan 0.000 0.518 263 V N 2.133 121.864 119.914 -0.305 0.000 2.604 263 V HA 0.539 4.659 4.120 0.000 0.000 0.305 263 V C 0.250 176.244 176.094 -0.167 0.000 1.043 263 V CA -1.028 61.182 62.300 -0.150 0.000 0.888 263 V CB 1.675 33.462 31.823 -0.060 0.000 0.995 263 V HN 0.829 nan 8.190 nan 0.000 0.429 264 R N 2.330 122.763 120.500 -0.111 0.000 2.540 264 R HA 0.816 5.156 4.340 0.000 0.000 0.287 264 R C -1.569 174.617 176.300 -0.190 0.000 0.980 264 R CA -0.432 55.566 56.100 -0.170 0.000 0.966 264 R CB 1.863 32.077 30.300 -0.144 0.000 1.106 264 R HN 0.582 nan 8.270 nan 0.000 0.480 265 V N 3.176 122.895 119.914 -0.325 0.000 2.482 265 V HA 0.321 4.441 4.120 0.000 0.000 0.295 265 V C -0.833 175.012 176.094 -0.415 0.000 1.026 265 V CA -0.672 61.367 62.300 -0.435 0.000 0.856 265 V CB 1.557 33.220 31.823 -0.266 0.000 1.001 265 V HN 0.802 nan 8.190 nan 0.000 0.424 266 E N 2.861 122.824 120.200 -0.395 0.000 2.218 266 E HA 0.763 5.113 4.350 0.000 0.000 0.263 266 E C -0.641 175.753 176.600 -0.344 0.000 0.879 266 E CA -0.520 55.683 56.400 -0.328 0.000 0.762 266 E CB 1.960 31.542 29.700 -0.196 0.000 1.166 266 E HN 0.868 nan 8.360 nan 0.000 0.415 267 A N 4.017 126.589 122.820 -0.413 0.000 2.324 267 A HA 0.727 5.047 4.320 0.000 0.000 0.330 267 A C -1.305 175.982 177.584 -0.496 0.000 1.165 267 A CA -0.416 51.442 52.037 -0.299 0.000 0.813 267 A CB 0.372 19.285 19.000 -0.146 0.000 1.197 267 A HN 0.535 nan 8.150 nan 0.000 0.484 268 F N 1.017 120.950 119.950 -0.028 0.000 2.547 268 F HA 0.318 4.845 4.527 0.000 0.000 0.316 268 F C 0.239 176.042 175.800 0.006 0.000 1.121 268 F CA -0.632 57.396 58.000 0.046 0.000 0.911 268 F CB 1.782 40.900 39.000 0.196 0.000 1.179 268 F HN 0.535 nan 8.300 nan 0.000 0.443 269 D N 0.353 120.874 120.400 0.202 0.000 2.349 269 D HA -0.082 4.559 4.640 0.000 0.000 0.239 269 D C 1.065 177.475 176.300 0.184 0.000 1.315 269 D CA 0.011 54.097 54.000 0.142 0.000 0.937 269 D CB 0.772 41.642 40.800 0.116 0.000 1.133 269 D HN 0.724 nan 8.370 nan 0.000 0.489 270 C N -0.187 119.189 119.300 0.126 0.000 2.446 270 C HA -0.083 4.377 4.460 0.000 0.000 0.277 270 C C 2.373 177.485 174.990 0.203 0.000 1.275 270 C CA 0.762 59.867 59.018 0.145 0.000 1.727 270 C CB -0.795 26.998 27.740 0.089 0.000 2.010 270 C HN 0.471 nan 8.230 nan 0.000 0.486 271 Q N 0.030 119.922 119.800 0.154 0.000 2.083 271 Q HA -0.149 4.191 4.340 0.000 0.000 0.198 271 Q C 2.121 178.221 176.000 0.166 0.000 0.969 271 Q CA 1.425 57.308 55.803 0.133 0.000 0.838 271 Q CB -0.207 28.584 28.738 0.090 0.000 0.900 271 Q HN 0.720 nan 8.270 nan 0.000 0.436 272 E N 0.319 120.648 120.200 0.214 0.000 2.097 272 E HA -0.234 4.116 4.350 0.000 0.000 0.196 272 E C 1.546 178.381 176.600 0.392 0.000 1.000 272 E CA 1.075 57.651 56.400 0.293 0.000 0.804 272 E CB -0.280 29.616 29.700 0.326 0.000 0.740 272 E HN 0.478 nan 8.360 nan 0.000 0.454 273 W N 0.885 122.261 121.300 0.128 0.000 2.304 273 W HA -0.292 4.368 4.660 0.000 0.000 0.315 273 W C 2.143 178.576 176.519 -0.143 0.000 1.233 273 W CA 1.425 58.694 57.345 -0.127 0.000 1.261 273 W CB -0.090 29.311 29.460 -0.098 0.000 1.150 273 W HN 0.110 nan 8.180 nan 0.000 0.494 274 A N -0.341 122.459 122.820 -0.034 0.000 2.167 274 A HA -0.114 4.207 4.320 0.000 0.000 0.214 274 A C 1.655 179.160 177.584 -0.131 0.000 1.151 274 A CA 1.485 53.426 52.037 -0.161 0.000 0.735 274 A CB -0.448 18.526 19.000 -0.043 0.000 0.802 274 A HN 0.482 nan 8.150 nan 0.000 0.467 275 E N -2.449 117.720 120.200 -0.050 0.000 2.290 275 E HA 0.292 4.642 4.350 0.000 0.000 0.197 275 E C 1.403 177.991 176.600 -0.020 0.000 0.948 275 E CA 0.503 56.890 56.400 -0.021 0.000 0.895 275 E CB 0.336 30.054 29.700 0.031 0.000 0.865 275 E HN 0.605 nan 8.360 nan 0.000 0.486 276 G N 1.640 110.445 108.800 0.008 0.000 2.491 276 G HA2 -0.245 3.715 3.960 0.000 0.000 0.203 276 G HA3 -0.245 3.715 3.960 0.000 0.000 0.203 276 G C -0.026 175.036 174.900 0.271 0.000 1.052 276 G CA -0.204 44.924 45.100 0.046 0.000 0.675 276 G HN 0.195 nan 8.290 nan 0.000 0.504 277 R N 1.648 122.275 120.500 0.212 0.000 2.404 277 R HA 0.580 4.920 4.340 0.000 0.000 0.315 277 R C 0.595 177.019 176.300 0.207 0.000 1.032 277 R CA 0.588 56.797 56.100 0.181 0.000 0.992 277 R CB 0.642 31.000 30.300 0.096 0.000 0.959 277 R HN 0.798 nan 8.270 nan 0.000 0.428 278 G N 2.053 110.862 108.800 0.015 0.000 3.042 278 G HA2 0.633 4.594 3.960 0.000 0.000 0.278 278 G HA3 0.633 4.594 3.960 0.000 0.000 0.278 278 G C -1.050 173.662 174.900 -0.315 0.000 1.371 278 G CA -1.489 43.320 45.100 -0.486 0.000 1.009 278 G HN 0.521 nan 8.290 nan 0.000 0.523 279 R N 0.086 120.359 120.500 -0.379 0.000 2.514 279 R HA 0.312 4.652 4.340 0.000 0.000 0.301 279 R C -0.853 175.368 176.300 -0.131 0.000 0.962 279 R CA -0.943 55.056 56.100 -0.168 0.000 0.882 279 R CB 1.846 32.081 30.300 -0.109 0.000 1.143 279 R HN 0.554 nan 8.270 nan 0.000 0.452 280 H N 4.948 123.951 119.070 -0.113 0.000 3.015 280 H HA 0.048 4.605 4.556 0.000 0.000 0.268 280 H C 0.633 175.938 175.328 -0.038 0.000 1.113 280 H CA 0.026 56.028 56.048 -0.077 0.000 1.479 280 H CB 0.655 30.390 29.762 -0.046 0.000 1.493 280 H HN 0.570 nan 8.280 nan 0.000 0.486 281 I N 4.176 124.721 120.570 -0.042 0.000 2.270 281 I HA -0.100 4.071 4.170 0.000 0.000 0.239 281 I C 0.965 177.194 176.117 0.186 0.000 1.080 281 I CA 0.968 62.329 61.300 0.102 0.000 1.383 281 I CB -0.430 37.617 38.000 0.080 0.000 1.097 281 I HN 0.644 nan 8.210 nan 0.000 0.420 282 N N -0.530 118.173 118.700 0.004 0.000 2.745 282 N HA 0.131 4.871 4.740 0.000 0.000 0.256 282 N C -1.433 174.048 175.510 -0.049 0.000 1.268 282 N CA -0.352 52.751 53.050 0.088 0.000 0.887 282 N CB 2.207 40.698 38.487 0.006 0.000 1.575 282 N HN -0.190 nan 8.380 nan 0.000 0.496 283 S N -0.101 115.678 115.700 0.131 0.000 2.605 283 S HA 0.813 5.283 4.470 0.000 0.000 0.308 283 S C -0.808 173.746 174.600 -0.076 0.000 1.113 283 S CA -0.533 57.650 58.200 -0.027 0.000 1.049 283 S CB 1.127 64.371 63.200 0.074 0.000 1.001 283 S HN 0.857 nan 8.310 nan 0.000 0.480 284 A N 2.767 125.402 122.820 -0.309 0.000 2.354 284 A HA 0.921 5.241 4.320 0.000 0.000 0.321 284 A C -1.375 176.005 177.584 -0.340 0.000 1.125 284 A CA -0.607 51.219 52.037 -0.352 0.000 0.799 284 A CB 0.771 19.245 19.000 -0.875 0.000 1.293 284 A HN 0.682 nan 8.150 nan 0.000 0.452 285 F N 0.914 120.815 119.950 -0.083 0.000 2.449 285 F HA 0.519 5.047 4.527 0.000 0.000 0.342 285 F C -0.187 175.607 175.800 -0.010 0.000 1.127 285 F CA -0.328 57.665 58.000 -0.013 0.000 0.975 285 F CB 1.719 40.735 39.000 0.027 0.000 1.146 285 F HN 0.297 nan 8.300 nan 0.000 0.444 286 L N 5.106 126.413 121.223 0.141 0.000 2.322 286 L HA 0.572 4.913 4.340 0.000 0.000 0.281 286 L C -0.513 176.433 176.870 0.126 0.000 1.014 286 L CA -0.805 54.093 54.840 0.096 0.000 0.815 286 L CB 2.117 44.232 42.059 0.095 0.000 1.247 286 L HN 0.547 nan 8.230 nan 0.000 0.421 287 I N 2.841 123.428 120.570 0.029 0.000 2.312 287 I HA 0.298 4.468 4.170 0.000 0.000 0.290 287 I C -0.605 175.453 176.117 -0.099 0.000 1.008 287 I CA -0.303 61.017 61.300 0.034 0.000 1.226 287 I CB 0.804 38.822 38.000 0.031 0.000 1.371 287 I HN 0.424 nan 8.210 nan 0.000 0.468 288 Y N 4.807 125.080 120.300 -0.045 0.000 2.545 288 Y HA 0.428 4.978 4.550 0.000 0.000 0.324 288 Y C 0.466 176.244 175.900 -0.204 0.000 1.220 288 Y CA -0.605 57.424 58.100 -0.118 0.000 1.290 288 Y CB 1.184 39.596 38.460 -0.080 0.000 1.355 288 Y HN 0.440 nan 8.280 nan 0.000 0.516 289 N N 0.427 119.025 118.700 -0.170 0.000 2.430 289 N HA 0.532 5.273 4.740 0.000 0.000 0.290 289 N C -1.168 174.234 175.510 -0.179 0.000 1.063 289 N CA -0.221 52.638 53.050 -0.319 0.000 0.883 289 N CB 1.781 39.816 38.487 -0.754 0.000 1.465 289 N HN 0.818 nan 8.380 nan 0.000 0.493 290 A N 0.000 122.781 122.820 -0.064 0.000 2.254 290 A HA 0.000 4.320 4.320 0.000 0.000 0.244 290 A CA 0.000 52.041 52.037 0.007 0.000 0.836 290 A CB 0.000 18.989 19.000 -0.018 0.000 0.831 290 A HN 0.000 nan 8.150 nan 0.000 0.486