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 1e7w_1_B DATA FIRST_RESID 6 DATA SEQUENCE VPVALVTGAA KRLGRSIAEG LHAEGYAVCL HYHRSAAEAN ALSATLNARR DATA SEQUENCE PNSAITVQAD LSNVATAXXX XXXXXXPVTL FTRCAELVAA CYTHWGRCDV DATA SEQUENCE LVNNASSFYP TPLLRXXXXX XXXXXGDREA METATADLFG SNAIAPYFLI DATA SEQUENCE KAFAHRVAGT PAKHRGTNYS IINMVDAMTN QPLLGYTIYT MAKGALEGLT DATA SEQUENCE RSAALELAPL QIRVNGVGPG LSVLVDXXXX XXWEGHRSKV PLYQRDSSAA DATA SEQUENCE EVSDVVIFLC SSKAKYITGT CVKVDGGYSL TRA 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 V HA 0.000 nan 4.120 nan 0.000 0.244 6 V C 0.000 175.915 176.094 -0.299 0.000 1.182 6 V CA 0.000 62.146 62.300 -0.257 0.000 1.235 6 V CB 0.000 31.672 31.823 -0.252 0.000 1.184 7 P HA 0.506 nan 4.420 nan 0.000 0.274 7 P C -0.824 176.364 177.300 -0.188 0.000 1.237 7 P CA -0.168 62.723 63.100 -0.348 0.000 0.793 7 P CB 1.634 32.931 31.700 -0.672 0.000 0.977 8 V N 0.863 120.781 119.914 0.007 0.000 2.555 8 V HA 0.669 4.788 4.120 -0.001 0.000 0.302 8 V C 0.101 176.311 176.094 0.193 0.000 1.038 8 V CA -0.708 61.606 62.300 0.023 0.000 0.887 8 V CB 1.523 33.335 31.823 -0.018 0.000 0.991 8 V HN 0.839 nan 8.190 nan 0.000 0.434 9 A N 4.374 127.269 122.820 0.125 0.000 2.355 9 A HA 0.883 5.203 4.320 -0.001 0.000 0.317 9 A C -1.261 176.388 177.584 0.107 0.000 1.094 9 A CA -0.563 51.497 52.037 0.039 0.000 0.764 9 A CB 1.482 20.371 19.000 -0.185 0.000 1.230 9 A HN 0.864 nan 8.150 nan 0.000 0.448 10 L N 3.307 124.606 121.223 0.128 0.000 2.280 10 L HA 0.700 5.039 4.340 -0.001 0.000 0.287 10 L C -1.128 175.802 176.870 0.099 0.000 1.023 10 L CA -0.238 54.693 54.840 0.151 0.000 0.819 10 L CB 1.397 43.567 42.059 0.185 0.000 1.212 10 L HN 0.373 nan 8.230 nan 0.000 0.420 11 V N 3.881 123.861 119.914 0.109 0.000 2.409 11 V HA 0.536 4.655 4.120 -0.001 0.000 0.291 11 V C 0.352 176.528 176.094 0.136 0.000 1.020 11 V CA -0.359 61.994 62.300 0.088 0.000 0.848 11 V CB 1.727 33.596 31.823 0.076 0.000 0.990 11 V HN 0.890 nan 8.190 nan 0.000 0.430 12 T N 0.659 115.270 114.554 0.095 0.000 2.909 12 T HA 0.557 4.907 4.350 -0.001 0.000 0.289 12 T C 1.008 175.859 174.700 0.252 0.000 1.005 12 T CA 0.275 62.449 62.100 0.122 0.000 1.084 12 T CB 1.386 70.179 68.868 -0.125 0.000 0.975 12 T HN 1.899 nan 8.240 nan 0.000 0.509 13 G N 0.960 110.065 108.800 0.508 0.000 2.305 13 G HA2 -0.067 3.892 3.960 -0.001 0.000 0.287 13 G HA3 -0.067 3.892 3.960 -0.001 0.000 0.287 13 G C 0.764 175.781 174.900 0.195 0.000 1.036 13 G CA 0.054 45.340 45.100 0.309 0.000 0.887 13 G HN 1.511 nan 8.290 nan 0.000 0.505 14 A N -0.852 122.088 122.820 0.199 0.000 2.208 14 A HA 0.637 4.956 4.320 -0.001 0.000 0.209 14 A C 2.540 180.180 177.584 0.094 0.000 1.161 14 A CA 1.445 53.562 52.037 0.132 0.000 0.782 14 A CB -0.266 18.820 19.000 0.142 0.000 0.816 14 A HN 1.777 nan 8.150 nan 0.000 0.477 15 A N 0.242 123.120 122.820 0.096 0.000 1.940 15 A HA 0.087 4.406 4.320 -0.001 0.000 0.219 15 A C 1.187 178.787 177.584 0.026 0.000 1.176 15 A CA 1.796 53.859 52.037 0.042 0.000 0.631 15 A CB -0.140 18.875 19.000 0.026 0.000 0.814 15 A HN 0.653 nan 8.150 nan 0.000 0.446 16 K N -4.476 115.949 120.400 0.041 0.000 2.428 16 K HA 0.703 5.023 4.320 -0.001 0.000 0.279 16 K C 0.263 176.881 176.600 0.030 0.000 1.041 16 K CA -0.750 55.553 56.287 0.027 0.000 0.887 16 K CB 0.877 33.388 32.500 0.020 0.000 1.535 16 K HN 0.115 nan 8.250 nan 0.000 0.417 17 R N -0.908 119.602 120.500 0.017 0.000 3.815 17 R HA -0.280 4.059 4.340 -0.001 0.000 0.470 17 R C 1.315 177.621 176.300 0.009 0.000 0.241 17 R CA 1.578 57.683 56.100 0.009 0.000 1.481 17 R CB -1.972 28.336 30.300 0.013 0.000 0.988 17 R HN 0.590 nan 8.270 nan 0.000 0.570 18 L N 0.185 121.411 121.223 0.005 0.000 2.079 18 L HA -0.141 4.198 4.340 -0.001 0.000 0.210 18 L C 2.567 179.449 176.870 0.019 0.000 1.081 18 L CA 1.805 56.648 54.840 0.005 0.000 0.752 18 L CB -0.866 41.191 42.059 -0.004 0.000 0.896 18 L HN 0.855 nan 8.230 nan 0.000 0.433 19 G N 0.139 108.960 108.800 0.035 0.000 2.418 19 G HA2 -0.303 3.657 3.960 -0.001 0.000 0.217 19 G HA3 -0.303 3.657 3.960 -0.001 0.000 0.217 19 G C 1.743 176.670 174.900 0.045 0.000 1.158 19 G CA 0.883 46.014 45.100 0.051 0.000 0.771 19 G HN 0.303 nan 8.290 nan 0.000 0.545 20 R N 0.236 120.758 120.500 0.038 0.000 2.073 20 R HA -0.064 4.275 4.340 -0.001 0.000 0.234 20 R C 2.665 178.977 176.300 0.020 0.000 1.134 20 R CA 1.873 57.989 56.100 0.027 0.000 0.952 20 R CB -0.585 29.724 30.300 0.016 0.000 0.850 20 R HN 0.316 nan 8.270 nan 0.000 0.433 21 S N -0.011 115.698 115.700 0.016 0.000 2.382 21 S HA -0.089 4.380 4.470 -0.001 0.000 0.228 21 S C 1.876 176.488 174.600 0.019 0.000 1.027 21 S CA 1.341 59.549 58.200 0.014 0.000 0.991 21 S CB -0.198 63.006 63.200 0.007 0.000 0.823 21 S HN 0.398 nan 8.310 nan 0.000 0.469 22 I N 1.326 121.907 120.570 0.018 0.000 2.202 22 I HA -0.126 4.043 4.170 -0.001 0.000 0.242 22 I C 2.787 178.913 176.117 0.015 0.000 1.091 22 I CA 1.063 62.370 61.300 0.012 0.000 1.368 22 I CB -0.546 37.458 38.000 0.006 0.000 1.058 22 I HN 0.356 nan 8.210 nan 0.000 0.410 23 A N 0.702 123.539 122.820 0.029 0.000 1.902 23 A HA -0.234 4.086 4.320 -0.001 0.000 0.217 23 A C 2.183 179.808 177.584 0.067 0.000 1.181 23 A CA 1.789 53.853 52.037 0.045 0.000 0.623 23 A CB -0.621 18.410 19.000 0.052 0.000 0.818 23 A HN 0.455 nan 8.150 nan 0.000 0.443 24 E N -0.646 119.583 120.200 0.048 0.000 2.038 24 E HA -0.130 4.219 4.350 -0.001 0.000 0.195 24 E C 2.173 178.831 176.600 0.097 0.000 1.000 24 E CA 0.910 57.347 56.400 0.062 0.000 0.803 24 E CB -0.477 29.242 29.700 0.031 0.000 0.750 24 E HN 0.592 nan 8.360 nan 0.000 0.448 25 G N 1.257 110.096 108.800 0.064 0.000 2.440 25 G HA2 -0.244 3.715 3.960 -0.001 0.000 0.218 25 G HA3 -0.244 3.715 3.960 -0.001 0.000 0.218 25 G C 1.595 176.539 174.900 0.074 0.000 1.154 25 G CA 0.604 45.741 45.100 0.062 0.000 0.767 25 G HN 0.069 nan 8.290 nan 0.000 0.552 26 L N -0.620 120.634 121.223 0.051 0.000 2.056 26 L HA -0.070 4.269 4.340 -0.001 0.000 0.207 26 L C 2.664 179.631 176.870 0.162 0.000 1.078 26 L CA 1.178 56.035 54.840 0.029 0.000 0.749 26 L CB -0.479 41.476 42.059 -0.172 0.000 0.901 26 L HN 0.299 nan 8.230 nan 0.000 0.433 27 H N 0.359 119.465 119.070 0.060 0.000 2.387 27 H HA -0.128 4.427 4.556 -0.001 0.000 0.299 27 H C 2.044 177.406 175.328 0.058 0.000 1.090 27 H CA 1.486 57.572 56.048 0.064 0.000 1.332 27 H CB 0.396 30.183 29.762 0.043 0.000 1.386 27 H HN 0.334 nan 8.280 nan 0.000 0.516 28 A N 0.874 123.771 122.820 0.127 0.000 2.067 28 A HA -0.081 4.238 4.320 -0.001 0.000 0.219 28 A C 2.001 179.594 177.584 0.016 0.000 1.158 28 A CA 1.047 53.121 52.037 0.063 0.000 0.661 28 A CB -0.051 19.000 19.000 0.084 0.000 0.801 28 A HN 0.374 nan 8.150 nan 0.000 0.452 29 E N -1.212 119.018 120.200 0.051 0.000 2.489 29 E HA 0.185 4.535 4.350 -0.001 0.000 0.193 29 E C 1.141 177.717 176.600 -0.040 0.000 1.057 29 E CA 0.695 57.122 56.400 0.044 0.000 0.866 29 E CB 0.027 29.808 29.700 0.135 0.000 0.916 29 E HN 0.779 nan 8.360 nan 0.000 0.500 30 G N 0.717 109.459 108.800 -0.097 0.000 2.148 30 G HA2 -0.250 3.709 3.960 -0.001 0.000 0.203 30 G HA3 -0.250 3.709 3.960 -0.001 0.000 0.203 30 G C -0.183 174.563 174.900 -0.257 0.000 0.993 30 G CA -0.387 44.586 45.100 -0.213 0.000 0.661 30 G HN 0.188 nan 8.290 nan 0.000 0.518 31 Y N 1.006 121.180 120.300 -0.211 0.000 2.301 31 Y HA 0.564 5.114 4.550 -0.001 0.000 0.328 31 Y C 0.978 176.713 175.900 -0.274 0.000 1.242 31 Y CA 0.389 58.361 58.100 -0.213 0.000 1.323 31 Y CB 1.230 39.615 38.460 -0.125 0.000 1.266 31 Y HN 0.424 nan 8.280 nan 0.000 0.527 32 A N 2.485 125.146 122.820 -0.266 0.000 2.328 32 A HA 0.623 4.942 4.320 -0.001 0.000 0.284 32 A C -1.049 176.331 177.584 -0.340 0.000 1.160 32 A CA -0.490 51.200 52.037 -0.578 0.000 0.818 32 A CB 0.116 18.178 19.000 -1.563 0.000 1.087 32 A HN 0.506 nan 8.150 nan 0.000 0.504 33 V N 2.045 121.942 119.914 -0.029 0.000 2.540 33 V HA 0.340 4.460 4.120 -0.001 0.000 0.302 33 V C -0.114 176.176 176.094 0.328 0.000 1.035 33 V CA -0.759 61.630 62.300 0.147 0.000 0.873 33 V CB 1.462 33.380 31.823 0.159 0.000 0.992 33 V HN 1.039 nan 8.190 nan 0.000 0.428 34 C N 7.089 126.587 119.300 0.331 0.000 2.265 34 C HA 0.591 5.050 4.460 -0.001 0.000 0.332 34 C C 0.138 175.259 174.990 0.218 0.000 1.248 34 C CA -0.612 58.589 59.018 0.305 0.000 1.727 34 C CB -1.218 26.703 27.740 0.302 0.000 2.348 34 C HN 0.815 nan 8.230 nan 0.000 0.519 35 L N 8.202 129.543 121.223 0.198 0.000 2.288 35 L HA 0.325 4.664 4.340 -0.001 0.000 0.283 35 L C 0.891 177.905 176.870 0.240 0.000 1.072 35 L CA -0.090 54.864 54.840 0.190 0.000 0.862 35 L CB -0.311 41.834 42.059 0.143 0.000 1.245 35 L HN 0.747 nan 8.230 nan 0.000 0.432 36 H N 4.553 123.715 119.070 0.154 0.000 2.629 36 H HA 0.293 4.848 4.556 -0.001 0.000 0.357 36 H C -1.314 174.139 175.328 0.208 0.000 1.121 36 H CA -0.119 56.002 56.048 0.122 0.000 1.406 36 H CB 1.240 31.043 29.762 0.068 0.000 1.456 36 H HN 0.531 nan 8.280 nan 0.000 0.579 37 Y N 1.960 121.733 120.300 -0.878 0.000 2.638 37 Y HA 0.282 4.831 4.550 -0.001 0.000 0.335 37 Y C -0.468 175.121 175.900 -0.519 0.000 1.155 37 Y CA -0.974 56.796 58.100 -0.551 0.000 1.046 37 Y CB 0.838 39.186 38.460 -0.187 0.000 1.303 37 Y HN 0.658 nan 8.280 nan 0.000 0.460 38 H N 0.583 119.570 119.070 -0.140 0.000 2.249 38 H HA 0.486 5.041 4.556 -0.001 0.000 0.261 38 H C 0.951 176.354 175.328 0.125 0.000 0.976 38 H CA 1.360 57.370 56.048 -0.063 0.000 1.322 38 H CB 0.594 30.395 29.762 0.064 0.000 1.418 38 H HN 0.725 nan 8.280 nan 0.000 0.561 39 R N -0.254 120.229 120.500 -0.029 0.000 2.335 39 R HA 0.294 4.633 4.340 -0.001 0.000 0.210 39 R C 0.188 176.508 176.300 0.034 0.000 0.892 39 R CA 0.485 56.534 56.100 -0.085 0.000 1.048 39 R CB 0.725 30.929 30.300 -0.160 0.000 1.067 39 R HN 0.044 nan 8.270 nan 0.000 0.524 40 S N 1.385 117.137 115.700 0.087 0.000 3.513 40 S HA 0.207 4.676 4.470 -0.001 0.000 0.209 40 S C 1.034 175.459 174.600 -0.292 0.000 1.446 40 S CA -0.237 57.940 58.200 -0.039 0.000 1.150 40 S CB 0.896 64.096 63.200 -0.001 0.000 1.266 40 S HN 0.323 nan 8.310 nan 0.000 0.502 41 A N 2.093 124.685 122.820 -0.380 0.000 1.883 41 A HA -0.029 4.291 4.320 -0.001 0.000 0.217 41 A C 2.341 179.660 177.584 -0.442 0.000 1.186 41 A CA 1.719 53.318 52.037 -0.730 0.000 0.624 41 A CB -0.967 17.861 19.000 -0.288 0.000 0.822 41 A HN 0.674 nan 8.150 nan 0.000 0.444 42 A N -0.194 122.486 122.820 -0.233 0.000 1.883 42 A HA -0.175 4.144 4.320 -0.001 0.000 0.217 42 A C 1.896 179.389 177.584 -0.151 0.000 1.186 42 A CA 2.009 53.952 52.037 -0.157 0.000 0.624 42 A CB -0.598 18.345 19.000 -0.095 0.000 0.822 42 A HN 0.540 nan 8.150 nan 0.000 0.444 43 E N 0.043 120.157 120.200 -0.143 0.000 2.110 43 E HA -0.003 4.346 4.350 -0.001 0.000 0.193 43 E C 2.237 178.760 176.600 -0.127 0.000 0.988 43 E CA 1.248 57.585 56.400 -0.105 0.000 0.804 43 E CB -0.412 29.247 29.700 -0.069 0.000 0.745 43 E HN 0.595 nan 8.360 nan 0.000 0.458 44 A N 1.520 124.208 122.820 -0.220 0.000 1.845 44 A HA -0.236 4.083 4.320 -0.001 0.000 0.215 44 A C 1.908 179.394 177.584 -0.163 0.000 1.195 44 A CA 1.713 53.623 52.037 -0.213 0.000 0.616 44 A CB -0.673 18.065 19.000 -0.437 0.000 0.832 44 A HN 0.157 nan 8.150 nan 0.000 0.443 45 N N 0.507 119.075 118.700 -0.220 0.000 2.137 45 N HA -0.174 4.565 4.740 -0.001 0.000 0.190 45 N C 1.873 177.335 175.510 -0.080 0.000 1.017 45 N CA 1.634 54.607 53.050 -0.129 0.000 0.859 45 N CB -0.606 37.801 38.487 -0.133 0.000 1.002 45 N HN 0.510 nan 8.380 nan 0.000 0.428 46 A N 1.305 124.076 122.820 -0.082 0.000 1.858 46 A HA -0.106 4.214 4.320 -0.001 0.000 0.216 46 A C 2.241 179.795 177.584 -0.049 0.000 1.190 46 A CA 1.094 53.096 52.037 -0.057 0.000 0.617 46 A CB -0.901 18.066 19.000 -0.056 0.000 0.827 46 A HN 0.235 nan 8.150 nan 0.000 0.443 47 L N 0.139 121.331 121.223 -0.052 0.000 2.043 47 L HA -0.155 4.185 4.340 -0.001 0.000 0.212 47 L C 2.551 179.391 176.870 -0.050 0.000 1.075 47 L CA 2.717 57.528 54.840 -0.047 0.000 0.752 47 L CB -0.996 41.042 42.059 -0.036 0.000 0.891 47 L HN 0.369 nan 8.230 nan 0.000 0.432 48 S N -1.070 114.610 115.700 -0.033 0.000 2.368 48 S HA -0.157 4.312 4.470 -0.001 0.000 0.225 48 S C 2.118 176.712 174.600 -0.011 0.000 1.030 48 S CA 1.226 59.420 58.200 -0.010 0.000 0.999 48 S CB -0.426 62.776 63.200 0.004 0.000 0.844 48 S HN 0.689 nan 8.310 nan 0.000 0.459 49 A N 0.515 123.324 122.820 -0.019 0.000 1.873 49 A HA -0.047 4.272 4.320 -0.001 0.000 0.215 49 A C 2.377 179.952 177.584 -0.016 0.000 1.186 49 A CA 2.211 54.242 52.037 -0.010 0.000 0.616 49 A CB -1.597 17.394 19.000 -0.016 0.000 0.823 49 A HN 0.567 nan 8.150 nan 0.000 0.442 50 T N 0.710 115.244 114.554 -0.034 0.000 2.684 50 T HA -0.134 4.215 4.350 -0.001 0.000 0.267 50 T C 1.798 176.458 174.700 -0.067 0.000 1.036 50 T CA 1.616 63.691 62.100 -0.042 0.000 1.148 50 T CB -0.427 68.411 68.868 -0.049 0.000 0.863 50 T HN 0.366 nan 8.240 nan 0.000 0.436 51 L N 0.974 122.119 121.223 -0.130 0.000 2.093 51 L HA -0.065 4.274 4.340 -0.001 0.000 0.208 51 L C 2.532 179.369 176.870 -0.055 0.000 1.085 51 L CA 0.932 55.606 54.840 -0.277 0.000 0.755 51 L CB -0.548 41.233 42.059 -0.462 0.000 0.904 51 L HN 0.248 nan 8.230 nan 0.000 0.435 52 N N 0.247 118.958 118.700 0.017 0.000 2.331 52 N HA -0.078 4.661 4.740 -0.001 0.000 0.180 52 N C 1.865 177.418 175.510 0.073 0.000 1.019 52 N CA 1.248 54.351 53.050 0.088 0.000 0.881 52 N CB 0.033 38.573 38.487 0.089 0.000 0.972 52 N HN 0.280 nan 8.380 nan 0.000 0.435 53 A N 1.303 124.148 122.820 0.040 0.000 1.930 53 A HA -0.107 4.212 4.320 -0.001 0.000 0.217 53 A C 2.267 179.883 177.584 0.053 0.000 1.175 53 A CA 0.997 53.057 52.037 0.038 0.000 0.627 53 A CB -0.361 18.650 19.000 0.019 0.000 0.815 53 A HN 0.200 nan 8.150 nan 0.000 0.443 54 R N -0.969 119.571 120.500 0.067 0.000 2.090 54 R HA 0.016 4.355 4.340 -0.001 0.000 0.228 54 R C 0.680 177.054 176.300 0.125 0.000 1.110 54 R CA 1.199 57.360 56.100 0.102 0.000 0.973 54 R CB 0.027 30.418 30.300 0.151 0.000 0.869 54 R HN 0.387 nan 8.270 nan 0.000 0.440 55 R N 0.414 121.011 120.500 0.162 0.000 2.605 55 R HA 0.299 4.638 4.340 -0.001 0.000 0.291 55 R C -2.815 173.574 176.300 0.149 0.000 1.226 55 R CA -1.879 54.301 56.100 0.134 0.000 0.981 55 R CB 1.849 32.218 30.300 0.116 0.000 1.215 55 R HN -0.048 nan 8.270 nan 0.000 0.428 56 P HA -0.030 nan 4.420 nan 0.000 0.264 56 P C -0.651 176.752 177.300 0.172 0.000 1.183 56 P CA 0.548 63.722 63.100 0.123 0.000 0.763 56 P CB 0.425 32.178 31.700 0.088 0.000 0.807 57 N N 1.592 120.425 118.700 0.222 0.000 2.738 57 N HA -0.190 4.550 4.740 -0.001 0.000 0.249 57 N C 0.169 175.975 175.510 0.493 0.000 1.047 57 N CA 1.153 54.416 53.050 0.356 0.000 0.707 57 N CB -1.454 37.234 38.487 0.335 0.000 0.937 57 N HN 0.337 nan 8.380 nan 0.000 0.545 58 S N -2.079 113.857 115.700 0.393 0.000 2.559 58 S HA 0.683 5.152 4.470 -0.001 0.000 0.226 58 S C 0.335 175.180 174.600 0.408 0.000 1.000 58 S CA 0.300 58.698 58.200 0.330 0.000 0.948 58 S CB 0.803 64.200 63.200 0.328 0.000 0.870 58 S HN 0.832 nan 8.310 nan 0.000 0.497 59 A N 1.221 124.328 122.820 0.478 0.000 2.574 59 A HA 0.793 5.112 4.320 -0.001 0.000 0.297 59 A C -0.809 176.941 177.584 0.276 0.000 1.062 59 A CA -0.977 51.299 52.037 0.398 0.000 0.686 59 A CB 0.984 20.092 19.000 0.180 0.000 1.285 59 A HN 0.866 nan 8.150 nan 0.000 0.403 60 I N -1.529 119.164 120.570 0.205 0.000 3.343 60 I HA 0.968 5.137 4.170 -0.001 0.000 0.315 60 I C -0.365 175.782 176.117 0.050 0.000 1.153 60 I CA -0.827 60.459 61.300 -0.024 0.000 0.952 60 I CB 2.387 40.177 38.000 -0.351 0.000 1.287 60 I HN 0.750 nan 8.210 nan 0.000 0.472 61 T N -0.131 114.440 114.554 0.029 0.000 2.916 61 T HA 0.792 5.141 4.350 -0.001 0.000 0.298 61 T C -1.029 173.747 174.700 0.127 0.000 1.031 61 T CA -0.645 61.541 62.100 0.144 0.000 0.993 61 T CB 1.674 70.669 68.868 0.212 0.000 1.045 61 T HN 0.591 nan 8.240 nan 0.000 0.454 62 V N 2.938 122.919 119.914 0.111 0.000 2.638 62 V HA 0.580 4.699 4.120 -0.001 0.000 0.306 62 V C -0.523 175.389 176.094 -0.304 0.000 1.052 62 V CA -0.838 61.452 62.300 -0.016 0.000 0.885 62 V CB 1.846 33.684 31.823 0.025 0.000 0.999 62 V HN 1.005 nan 8.190 nan 0.000 0.424 63 Q N 2.620 122.130 119.800 -0.485 0.000 2.222 63 Q HA 0.846 5.185 4.340 -0.001 0.000 0.252 63 Q C -0.769 175.061 176.000 -0.282 0.000 0.926 63 Q CA -0.351 54.932 55.803 -0.868 0.000 0.899 63 Q CB 2.032 30.336 28.738 -0.724 0.000 1.250 63 Q HN 1.055 nan 8.270 nan 0.000 0.441 64 A N 3.105 125.837 122.820 -0.148 0.000 2.565 64 A HA 0.298 4.617 4.320 -0.001 0.000 0.298 64 A C -1.658 176.012 177.584 0.143 0.000 1.062 64 A CA -0.747 51.344 52.037 0.090 0.000 0.723 64 A CB 1.238 20.326 19.000 0.147 0.000 1.282 64 A HN 0.690 nan 8.150 nan 0.000 0.400 65 D N 1.726 122.136 120.400 0.016 0.000 2.264 65 D HA 0.458 5.097 4.640 -0.001 0.000 0.250 65 D C 0.336 176.560 176.300 -0.126 0.000 1.113 65 D CA -0.149 53.665 54.000 -0.311 0.000 0.871 65 D CB 1.028 41.753 40.800 -0.126 0.000 1.167 65 D HN 0.393 nan 8.370 nan 0.000 0.447 66 L N 2.374 123.513 121.223 -0.140 0.000 2.700 66 L HA 0.123 4.462 4.340 -0.001 0.000 0.234 66 L C 1.143 178.026 176.870 0.021 0.000 1.156 66 L CA -0.252 54.575 54.840 -0.023 0.000 0.946 66 L CB 0.075 42.117 42.059 -0.029 0.000 1.216 66 L HN 0.268 nan 8.230 nan 0.000 0.493 67 S N 0.534 116.231 115.700 -0.004 0.000 2.579 67 S HA -0.007 4.462 4.470 -0.001 0.000 0.275 67 S C 0.618 175.271 174.600 0.089 0.000 1.345 67 S CA -0.358 57.876 58.200 0.057 0.000 1.031 67 S CB 0.571 63.805 63.200 0.056 0.000 0.892 67 S HN 0.313 nan 8.310 nan 0.000 0.529 68 N N 2.552 121.324 118.700 0.119 0.000 3.245 68 N HA 0.245 4.984 4.740 -0.001 0.000 0.296 68 N C -0.687 174.887 175.510 0.107 0.000 1.254 68 N CA -0.267 52.864 53.050 0.135 0.000 1.190 68 N CB -0.585 37.991 38.487 0.149 0.000 1.460 68 N HN 0.521 nan 8.380 nan 0.000 0.538 69 V N -1.385 118.582 119.914 0.088 0.000 3.007 69 V HA 0.925 5.044 4.120 -0.001 0.000 0.311 69 V C -0.069 176.059 176.094 0.057 0.000 1.120 69 V CA -1.457 60.885 62.300 0.070 0.000 0.980 69 V CB 1.200 33.064 31.823 0.067 0.000 1.033 69 V HN 0.254 nan 8.190 nan 0.000 0.429 70 A N 2.319 125.167 122.820 0.046 0.000 2.316 70 A HA 0.873 5.193 4.320 -0.001 0.000 0.284 70 A C 0.462 178.066 177.584 0.033 0.000 1.115 70 A CA 0.268 52.325 52.037 0.034 0.000 0.812 70 A CB 0.498 19.514 19.000 0.028 0.000 1.064 70 A HN 1.735 nan 8.150 nan 0.000 0.489 71 T N -1.039 113.530 114.554 0.025 0.000 2.926 71 T HA 0.785 5.134 4.350 -0.001 0.000 0.289 71 T C 0.277 174.988 174.700 0.019 0.000 1.054 71 T CA -0.131 61.986 62.100 0.028 0.000 1.015 71 T CB 1.317 70.204 68.868 0.032 0.000 1.167 71 T HN 1.480 nan 8.240 nan 0.000 0.526 83 V N 0.682 120.594 119.914 -0.005 0.000 2.383 83 V HA 0.529 4.648 4.120 -0.001 0.000 0.275 83 V C 0.838 176.925 176.094 -0.012 0.000 1.036 83 V CA -0.210 62.079 62.300 -0.017 0.000 0.889 83 V CB 0.944 32.754 31.823 -0.022 0.000 0.985 83 V HN 0.856 nan 8.190 nan 0.000 0.459 84 T N 2.276 116.817 114.554 -0.022 0.000 2.828 84 T HA 0.298 4.647 4.350 -0.001 0.000 0.290 84 T C 1.075 175.761 174.700 -0.023 0.000 1.019 84 T CA -0.431 61.662 62.100 -0.011 0.000 1.031 84 T CB 1.057 69.918 68.868 -0.010 0.000 1.001 84 T HN 0.367 nan 8.240 nan 0.000 0.531 85 L N 0.811 122.043 121.223 0.014 0.000 2.042 85 L HA 0.046 4.385 4.340 -0.001 0.000 0.210 85 L C 2.095 178.952 176.870 -0.021 0.000 1.076 85 L CA 1.742 56.610 54.840 0.048 0.000 0.749 85 L CB -1.466 40.696 42.059 0.171 0.000 0.893 85 L HN 0.781 nan 8.230 nan 0.000 0.432 86 F N 0.472 120.159 119.950 -0.439 0.000 2.043 86 F HA -0.272 4.254 4.527 -0.001 0.000 0.297 86 F C 2.353 177.975 175.800 -0.296 0.000 1.121 86 F CA 2.389 59.955 58.000 -0.723 0.000 1.199 86 F CB -1.231 37.110 39.000 -1.098 0.000 0.968 86 F HN 0.132 nan 8.300 nan 0.000 0.478 87 T N 1.582 115.835 114.554 -0.502 0.000 2.665 87 T HA -0.227 4.122 4.350 -0.001 0.000 0.268 87 T C 2.042 176.555 174.700 -0.311 0.000 1.035 87 T CA 1.971 63.777 62.100 -0.489 0.000 1.151 87 T CB -0.317 68.398 68.868 -0.255 0.000 0.862 87 T HN 0.318 nan 8.240 nan 0.000 0.438 88 R N 0.243 120.639 120.500 -0.172 0.000 2.091 88 R HA -0.062 4.277 4.340 -0.001 0.000 0.238 88 R C 2.788 179.040 176.300 -0.080 0.000 1.136 88 R CA 1.427 57.473 56.100 -0.091 0.000 0.959 88 R CB -1.057 29.224 30.300 -0.033 0.000 0.856 88 R HN 0.396 nan 8.270 nan 0.000 0.437 89 C N 0.537 119.791 119.300 -0.076 0.000 2.432 89 C HA -0.069 4.390 4.460 -0.001 0.000 0.277 89 C C 3.058 178.017 174.990 -0.051 0.000 1.249 89 C CA 0.860 59.876 59.018 -0.004 0.000 1.725 89 C CB -1.022 26.809 27.740 0.151 0.000 2.028 89 C HN 0.612 nan 8.230 nan 0.000 0.477 90 A N 0.565 123.249 122.820 -0.227 0.000 1.940 90 A HA -0.221 4.098 4.320 -0.001 0.000 0.219 90 A C 1.971 179.491 177.584 -0.108 0.000 1.176 90 A CA 1.822 53.723 52.037 -0.227 0.000 0.631 90 A CB -0.576 18.105 19.000 -0.532 0.000 0.814 90 A HN 0.751 nan 8.150 nan 0.000 0.446 91 E N -0.079 120.052 120.200 -0.115 0.000 2.150 91 E HA -0.098 4.251 4.350 -0.001 0.000 0.193 91 E C 1.881 178.487 176.600 0.009 0.000 0.985 91 E CA 0.876 57.246 56.400 -0.050 0.000 0.814 91 E CB -0.274 29.391 29.700 -0.058 0.000 0.752 91 E HN 0.633 nan 8.360 nan 0.000 0.466 92 L N 0.547 121.782 121.223 0.020 0.000 2.046 92 L HA -0.155 4.185 4.340 -0.001 0.000 0.208 92 L C 2.449 179.385 176.870 0.111 0.000 1.077 92 L CA 0.812 55.691 54.840 0.065 0.000 0.747 92 L CB -0.460 41.636 42.059 0.062 0.000 0.896 92 L HN 0.066 nan 8.230 nan 0.000 0.432 93 V N 0.159 120.151 119.914 0.129 0.000 2.379 93 V HA -0.198 3.921 4.120 -0.001 0.000 0.245 93 V C 2.770 179.025 176.094 0.268 0.000 1.044 93 V CA 1.593 64.023 62.300 0.218 0.000 1.036 93 V CB -0.723 31.245 31.823 0.241 0.000 0.664 93 V HN 0.447 nan 8.190 nan 0.000 0.453 94 A N 0.146 123.070 122.820 0.174 0.000 1.978 94 A HA -0.135 4.185 4.320 -0.001 0.000 0.220 94 A C 2.388 180.075 177.584 0.172 0.000 1.170 94 A CA 1.980 54.117 52.037 0.167 0.000 0.636 94 A CB -0.655 18.379 19.000 0.058 0.000 0.810 94 A HN 0.573 nan 8.150 nan 0.000 0.448 95 A N -1.332 121.561 122.820 0.122 0.000 1.972 95 A HA -0.139 4.180 4.320 -0.001 0.000 0.219 95 A C 2.236 179.879 177.584 0.099 0.000 1.169 95 A CA 1.603 53.689 52.037 0.081 0.000 0.635 95 A CB -1.069 17.952 19.000 0.036 0.000 0.810 95 A HN 0.588 nan 8.150 nan 0.000 0.446 96 C N -2.351 117.043 119.300 0.157 0.000 2.457 96 C HA 0.021 4.480 4.460 -0.001 0.000 0.278 96 C C 2.421 177.493 174.990 0.137 0.000 1.309 96 C CA 0.638 59.767 59.018 0.186 0.000 1.735 96 C CB -1.451 26.373 27.740 0.140 0.000 1.992 96 C HN 0.702 nan 8.230 nan 0.000 0.493 97 Y N 1.214 121.603 120.300 0.149 0.000 2.092 97 Y HA -0.184 4.365 4.550 -0.001 0.000 0.282 97 Y C 2.848 178.801 175.900 0.089 0.000 1.126 97 Y CA 2.208 60.376 58.100 0.113 0.000 1.111 97 Y CB -1.282 37.217 38.460 0.066 0.000 0.987 97 Y HN 0.169 nan 8.280 nan 0.000 0.489 98 T N -1.070 113.616 114.554 0.220 0.000 2.624 98 T HA -0.361 3.988 4.350 -0.001 0.000 0.266 98 T C 1.603 176.335 174.700 0.053 0.000 1.050 98 T CA 2.338 64.504 62.100 0.111 0.000 1.163 98 T CB -0.658 68.256 68.868 0.077 0.000 0.861 98 T HN 0.446 nan 8.240 nan 0.000 0.443 99 H N -1.072 117.937 119.070 -0.101 0.000 2.284 99 H HA -0.004 4.551 4.556 -0.001 0.000 0.304 99 H C 1.421 176.593 175.328 -0.259 0.000 1.069 99 H CA 1.593 57.453 56.048 -0.313 0.000 1.327 99 H CB 0.039 29.401 29.762 -0.667 0.000 1.387 99 H HN 0.377 nan 8.280 nan 0.000 0.498 100 W N -0.515 120.832 121.300 0.079 0.000 3.008 100 W HA 0.376 5.035 4.660 -0.001 0.000 0.355 100 W C 1.014 177.521 176.519 -0.021 0.000 1.095 100 W CA 0.690 58.033 57.345 -0.003 0.000 1.738 100 W CB -0.041 29.444 29.460 0.041 0.000 1.091 100 W HN 0.536 nan 8.180 nan 0.000 0.574 101 G N 2.532 111.448 108.800 0.193 0.000 2.153 101 G HA2 -0.312 3.647 3.960 -0.001 0.000 0.252 101 G HA3 -0.312 3.647 3.960 -0.001 0.000 0.252 101 G C 0.245 175.209 174.900 0.107 0.000 0.994 101 G CA 0.750 45.961 45.100 0.185 0.000 0.698 101 G HN 0.383 nan 8.290 nan 0.000 0.521 102 R N -2.537 117.842 120.500 -0.202 0.000 2.709 102 R HA 0.632 4.971 4.340 -0.001 0.000 0.270 102 R C -1.576 174.329 176.300 -0.659 0.000 1.038 102 R CA -0.489 55.321 56.100 -0.484 0.000 0.872 102 R CB 0.759 30.994 30.300 -0.108 0.000 1.259 102 R HN 0.675 nan 8.270 nan 0.000 0.473 103 C N 2.094 121.022 119.300 -0.620 0.000 2.781 103 C HA 0.392 4.851 4.460 -0.001 0.000 0.348 103 C C -0.313 174.676 174.990 -0.000 0.000 1.051 103 C CA -0.331 58.531 59.018 -0.260 0.000 1.347 103 C CB 0.414 27.990 27.740 -0.272 0.000 1.846 103 C HN 1.034 nan 8.230 nan 0.000 0.473 104 D N 1.946 122.444 120.400 0.163 0.000 2.324 104 D HA 0.189 4.828 4.640 -0.001 0.000 0.212 104 D C 0.207 176.825 176.300 0.531 0.000 0.984 104 D CA 0.725 54.884 54.000 0.266 0.000 0.885 104 D CB 0.524 41.378 40.800 0.089 0.000 0.996 104 D HN 0.375 nan 8.370 nan 0.000 0.505 105 V N 1.070 121.235 119.914 0.418 0.000 2.823 105 V HA 0.516 4.635 4.120 -0.001 0.000 0.312 105 V C -1.393 174.825 176.094 0.206 0.000 1.072 105 V CA -1.006 61.430 62.300 0.227 0.000 0.937 105 V CB 2.590 34.366 31.823 -0.078 0.000 1.013 105 V HN -0.025 nan 8.190 nan 0.000 0.430 106 L N 5.414 126.630 121.223 -0.012 0.000 2.439 106 L HA 0.754 5.094 4.340 -0.001 0.000 0.270 106 L C -1.162 175.650 176.870 -0.097 0.000 0.972 106 L CA -0.114 54.691 54.840 -0.057 0.000 0.836 106 L CB 2.034 43.967 42.059 -0.209 0.000 1.255 106 L HN 0.385 nan 8.230 nan 0.000 0.404 107 V N 4.966 124.852 119.914 -0.046 0.000 2.326 107 V HA 0.456 4.575 4.120 -0.001 0.000 0.281 107 V C -0.177 175.902 176.094 -0.025 0.000 1.015 107 V CA -0.643 61.631 62.300 -0.044 0.000 0.823 107 V CB 1.121 32.924 31.823 -0.033 0.000 1.009 107 V HN 0.734 nan 8.190 nan 0.000 0.436 108 N N 4.005 122.684 118.700 -0.036 0.000 2.508 108 N HA 0.100 4.839 4.740 -0.001 0.000 0.253 108 N C 0.713 176.221 175.510 -0.004 0.000 1.145 108 N CA 0.141 53.177 53.050 -0.023 0.000 0.973 108 N CB 0.876 39.345 38.487 -0.030 0.000 1.305 108 N HN 0.764 nan 8.380 nan 0.000 0.506 109 N N 1.272 119.981 118.700 0.016 0.000 2.460 109 N HA 0.067 4.806 4.740 -0.001 0.000 0.193 109 N C 0.141 175.688 175.510 0.062 0.000 1.080 109 N CA -0.192 52.879 53.050 0.035 0.000 0.869 109 N CB 0.328 38.842 38.487 0.045 0.000 1.201 109 N HN 0.384 nan 8.380 nan 0.000 0.457 110 A N 0.303 123.169 122.820 0.077 0.000 2.540 110 A HA 0.435 4.755 4.320 -0.001 0.000 0.239 110 A C 0.048 177.694 177.584 0.103 0.000 1.061 110 A CA 0.402 52.511 52.037 0.119 0.000 0.758 110 A CB -0.103 18.980 19.000 0.138 0.000 0.991 110 A HN 0.318 nan 8.150 nan 0.000 0.502 111 S N 1.231 117.013 115.700 0.136 0.000 2.570 111 S HA 0.531 5.000 4.470 -0.001 0.000 0.286 111 S C -0.464 174.257 174.600 0.202 0.000 1.143 111 S CA -0.064 58.227 58.200 0.153 0.000 0.921 111 S CB 0.694 63.985 63.200 0.152 0.000 1.108 111 S HN 1.710 nan 8.310 nan 0.000 0.456 112 S N 3.165 118.984 115.700 0.199 0.000 2.586 112 S HA 0.823 5.292 4.470 -0.001 0.000 0.274 112 S C -0.745 173.991 174.600 0.227 0.000 1.281 112 S CA -0.589 57.742 58.200 0.217 0.000 1.035 112 S CB 0.954 64.267 63.200 0.189 0.000 0.962 112 S HN 1.179 nan 8.310 nan 0.000 0.512 113 F N 3.069 123.014 119.950 -0.008 0.000 2.991 113 F HA 0.542 5.068 4.527 -0.002 0.000 0.355 113 F C -1.822 174.008 175.800 0.049 0.000 1.262 113 F CA -0.799 57.139 58.000 -0.103 0.000 1.127 113 F CB 0.532 39.459 39.000 -0.121 0.000 1.447 113 F HN 0.803 nan 8.300 nan 0.000 0.584 114 Y N 3.127 123.228 120.300 -0.333 0.000 2.689 114 Y HA 0.833 5.383 4.550 -0.001 0.000 0.333 114 Y C -3.251 172.199 175.900 -0.750 0.000 1.208 114 Y CA -3.311 54.506 58.100 -0.471 0.000 1.055 114 Y CB 0.334 38.657 38.460 -0.228 0.000 1.304 114 Y HN 0.229 nan 8.280 nan 0.000 0.455 115 P HA 0.235 nan 4.420 nan 0.000 0.271 115 P C -0.349 176.760 177.300 -0.317 0.000 1.218 115 P CA -0.056 62.518 63.100 -0.877 0.000 0.780 115 P CB 0.705 32.033 31.700 -0.620 0.000 0.901 116 T N -1.134 113.250 114.554 -0.283 0.000 3.428 116 T HA 0.367 4.716 4.350 -0.001 0.000 0.301 116 T C -2.769 171.875 174.700 -0.094 0.000 1.323 116 T CA -2.169 59.859 62.100 -0.120 0.000 1.647 116 T CB -0.134 68.681 68.868 -0.087 0.000 0.871 116 T HN 0.108 nan 8.240 nan 0.000 0.627 117 P HA 0.257 nan 4.420 nan 0.000 0.268 117 P C 0.923 178.212 177.300 -0.019 0.000 1.205 117 P CA -0.562 62.508 63.100 -0.049 0.000 0.771 117 P CB 1.230 32.902 31.700 -0.047 0.000 0.858 118 L N 1.180 122.401 121.223 -0.003 0.000 2.131 118 L HA 0.024 4.363 4.340 -0.001 0.000 0.206 118 L C 1.024 177.897 176.870 0.005 0.000 1.087 118 L CA 1.025 55.869 54.840 0.007 0.000 0.767 118 L CB -0.270 41.798 42.059 0.015 0.000 0.917 118 L HN 0.302 nan 8.230 nan 0.000 0.441 119 L N -1.021 120.204 121.223 0.003 0.000 2.334 119 L HA 0.429 4.768 4.340 -0.001 0.000 0.273 119 L C 0.181 177.049 176.870 -0.003 0.000 1.013 119 L CA -0.884 53.957 54.840 0.002 0.000 0.816 119 L CB 1.566 43.628 42.059 0.005 0.000 1.278 119 L HN 0.068 nan 8.230 nan 0.000 0.431 132 D N 1.148 121.551 120.400 0.004 0.000 2.144 132 D HA 0.009 4.648 4.640 -0.001 0.000 0.200 132 D C 2.451 178.757 176.300 0.011 0.000 0.978 132 D CA 0.664 54.667 54.000 0.004 0.000 0.833 132 D CB -0.011 40.790 40.800 0.002 0.000 0.961 132 D HN 0.300 nan 8.370 nan 0.000 0.470 133 R N 0.630 121.138 120.500 0.013 0.000 2.092 133 R HA -0.051 4.288 4.340 -0.001 0.000 0.231 133 R C 2.147 178.462 176.300 0.025 0.000 1.119 133 R CA 0.859 56.971 56.100 0.019 0.000 0.970 133 R CB -0.053 30.258 30.300 0.017 0.000 0.864 133 R HN 0.325 nan 8.270 nan 0.000 0.440 134 E N 0.330 120.543 120.200 0.022 0.000 2.150 134 E HA -0.143 4.207 4.350 -0.001 0.000 0.193 134 E C 1.899 178.518 176.600 0.032 0.000 0.985 134 E CA 1.080 57.496 56.400 0.026 0.000 0.814 134 E CB -0.029 29.683 29.700 0.021 0.000 0.752 134 E HN 0.339 nan 8.360 nan 0.000 0.466 135 A N 0.851 123.685 122.820 0.025 0.000 2.014 135 A HA -0.087 4.232 4.320 -0.001 0.000 0.218 135 A C 2.097 179.707 177.584 0.044 0.000 1.163 135 A CA 0.835 52.887 52.037 0.026 0.000 0.652 135 A CB -0.280 18.724 19.000 0.007 0.000 0.808 135 A HN 0.113 nan 8.150 nan 0.000 0.449 136 M N -0.722 118.903 119.600 0.041 0.000 2.156 136 M HA -0.135 4.344 4.480 -0.001 0.000 0.264 136 M C 1.874 178.216 176.300 0.070 0.000 1.067 136 M CA 1.563 56.895 55.300 0.052 0.000 1.131 136 M CB -0.476 32.148 32.600 0.040 0.000 1.368 136 M HN 0.460 nan 8.290 nan 0.000 0.416 137 E N -0.298 119.940 120.200 0.063 0.000 2.150 137 E HA -0.112 4.237 4.350 -0.001 0.000 0.193 137 E C 1.890 178.542 176.600 0.087 0.000 0.985 137 E CA 1.421 57.864 56.400 0.072 0.000 0.814 137 E CB -0.141 29.593 29.700 0.056 0.000 0.752 137 E HN 0.439 nan 8.360 nan 0.000 0.466 138 T N 0.748 115.352 114.554 0.083 0.000 2.812 138 T HA -0.085 4.264 4.350 -0.001 0.000 0.264 138 T C 2.019 176.800 174.700 0.136 0.000 1.042 138 T CA 1.070 63.229 62.100 0.097 0.000 1.140 138 T CB -0.157 68.759 68.868 0.080 0.000 0.870 138 T HN 0.250 nan 8.240 nan 0.000 0.445 139 A N 1.910 124.818 122.820 0.148 0.000 1.877 139 A HA -0.141 4.179 4.320 -0.001 0.000 0.216 139 A C 2.640 180.296 177.584 0.121 0.000 1.186 139 A CA 2.367 54.527 52.037 0.206 0.000 0.620 139 A CB -1.351 17.787 19.000 0.230 0.000 0.822 139 A HN 0.627 nan 8.150 nan 0.000 0.443 140 T N -1.913 112.714 114.554 0.122 0.000 2.746 140 T HA 0.028 4.377 4.350 -0.001 0.000 0.267 140 T C 1.976 176.814 174.700 0.229 0.000 1.039 140 T CA 1.783 63.989 62.100 0.178 0.000 1.142 140 T CB -0.704 68.312 68.868 0.245 0.000 0.866 140 T HN 0.597 nan 8.240 nan 0.000 0.444 141 A N 1.928 124.855 122.820 0.178 0.000 1.933 141 A HA -0.103 4.217 4.320 -0.001 0.000 0.218 141 A C 2.213 179.889 177.584 0.153 0.000 1.175 141 A CA 1.997 54.134 52.037 0.166 0.000 0.628 141 A CB -0.993 18.083 19.000 0.126 0.000 0.814 141 A HN 0.598 nan 8.150 nan 0.000 0.444 142 D N -0.167 120.316 120.400 0.139 0.000 2.091 142 D HA -0.063 4.576 4.640 -0.001 0.000 0.199 142 D C 1.890 178.239 176.300 0.081 0.000 0.980 142 D CA 1.183 55.262 54.000 0.131 0.000 0.831 142 D CB -0.285 40.636 40.800 0.202 0.000 0.987 142 D HN 0.379 nan 8.370 nan 0.000 0.460 143 L N -0.684 120.535 121.223 -0.006 0.000 2.027 143 L HA -0.110 4.229 4.340 -0.001 0.000 0.206 143 L C 2.458 179.260 176.870 -0.114 0.000 1.074 143 L CA 0.772 55.532 54.840 -0.133 0.000 0.745 143 L CB -0.455 41.415 42.059 -0.315 0.000 0.898 143 L HN 0.027 nan 8.230 nan 0.000 0.433 144 F N 0.231 120.187 119.950 0.009 0.000 2.206 144 F HA -0.045 4.480 4.527 -0.003 0.000 0.298 144 F C 2.433 178.236 175.800 0.004 0.000 1.090 144 F CA 1.133 59.130 58.000 -0.006 0.000 1.323 144 F CB -1.197 37.797 39.000 -0.010 0.000 1.028 144 F HN -0.017 nan 8.300 nan 0.000 0.492 145 G N -0.458 108.474 108.800 0.220 0.000 2.433 145 G HA2 -0.274 3.685 3.960 -0.001 0.000 0.216 145 G HA3 -0.274 3.685 3.960 -0.001 0.000 0.216 145 G C 1.843 176.811 174.900 0.113 0.000 1.186 145 G CA 1.304 46.497 45.100 0.155 0.000 0.779 145 G HN 0.432 nan 8.290 nan 0.000 0.543 146 S N 0.809 116.563 115.700 0.089 0.000 2.368 146 S HA -0.099 4.370 4.470 -0.001 0.000 0.225 146 S C 2.015 176.650 174.600 0.058 0.000 1.030 146 S CA 1.425 59.666 58.200 0.068 0.000 0.999 146 S CB -0.416 62.833 63.200 0.081 0.000 0.844 146 S HN 0.371 nan 8.310 nan 0.000 0.459 147 N N 1.352 120.085 118.700 0.054 0.000 2.416 147 N HA 0.258 4.997 4.740 -0.001 0.000 0.177 147 N C 1.355 176.881 175.510 0.026 0.000 1.036 147 N CA 1.107 54.170 53.050 0.021 0.000 0.901 147 N CB 0.208 38.672 38.487 -0.039 0.000 0.976 147 N HN 0.660 nan 8.380 nan 0.000 0.444 148 A N -0.057 122.803 122.820 0.067 0.000 1.690 148 A HA 0.205 4.524 4.320 -0.001 0.000 0.213 148 A C 1.667 179.262 177.584 0.019 0.000 1.785 148 A CA -0.176 51.891 52.037 0.050 0.000 1.230 148 A CB 0.068 19.123 19.000 0.092 0.000 1.175 148 A HN -0.044 nan 8.150 nan 0.000 0.468 149 I N 1.302 121.889 120.570 0.027 0.000 2.252 149 I HA -0.154 4.016 4.170 -0.001 0.000 0.245 149 I C 2.860 178.989 176.117 0.020 0.000 1.102 149 I CA 1.774 63.044 61.300 -0.050 0.000 1.385 149 I CB -1.659 36.342 38.000 0.001 0.000 1.064 149 I HN 0.358 nan 8.210 nan 0.000 0.414 150 A N 1.847 124.738 122.820 0.118 0.000 1.858 150 A HA -0.108 4.212 4.320 -0.001 0.000 0.216 150 A C 0.256 177.907 177.584 0.112 0.000 1.190 150 A CA 1.613 53.750 52.037 0.166 0.000 0.617 150 A CB -2.040 17.029 19.000 0.115 0.000 0.827 150 A HN 0.268 nan 8.150 nan 0.000 0.443 151 P HA -0.222 nan 4.420 nan 0.000 0.216 151 P C 1.463 178.781 177.300 0.030 0.000 1.154 151 P CA 1.534 64.650 63.100 0.027 0.000 0.865 151 P CB -0.215 31.493 31.700 0.013 0.000 0.789 152 Y N -0.600 119.624 120.300 -0.126 0.000 2.114 152 Y HA -0.223 4.326 4.550 -0.000 0.000 0.284 152 Y C 2.026 177.863 175.900 -0.105 0.000 1.143 152 Y CA 1.623 59.602 58.100 -0.201 0.000 1.135 152 Y CB -1.094 37.117 38.460 -0.415 0.000 0.980 152 Y HN -0.189 nan 8.280 nan 0.000 0.499 153 F N -0.152 119.827 119.950 0.048 0.000 2.234 153 F HA -0.162 4.365 4.527 -0.000 0.000 0.299 153 F C 2.235 178.071 175.800 0.059 0.000 1.087 153 F CA 1.113 59.143 58.000 0.049 0.000 1.340 153 F CB -1.042 38.159 39.000 0.334 0.000 1.031 153 F HN 0.076 nan 8.300 nan 0.000 0.500 154 L N -0.565 120.782 121.223 0.207 0.000 2.046 154 L HA -0.226 4.114 4.340 -0.001 0.000 0.208 154 L C 2.423 179.361 176.870 0.113 0.000 1.077 154 L CA 1.234 56.161 54.840 0.145 0.000 0.747 154 L CB -0.606 41.502 42.059 0.083 0.000 0.896 154 L HN 0.093 nan 8.230 nan 0.000 0.432 155 I N -0.278 120.291 120.570 -0.001 0.000 2.226 155 I HA -0.322 3.848 4.170 -0.001 0.000 0.245 155 I C 2.697 178.818 176.117 0.006 0.000 1.100 155 I CA 1.335 62.607 61.300 -0.047 0.000 1.374 155 I CB -0.258 37.671 38.000 -0.118 0.000 1.057 155 I HN 0.255 nan 8.210 nan 0.000 0.413 156 K N 1.124 121.467 120.400 -0.096 0.000 2.057 156 K HA -0.181 4.138 4.320 -0.001 0.000 0.207 156 K C 2.156 178.848 176.600 0.153 0.000 1.049 156 K CA 1.488 57.743 56.287 -0.053 0.000 0.931 156 K CB -0.051 32.321 32.500 -0.214 0.000 0.714 156 K HN 0.299 nan 8.250 nan 0.000 0.440 157 A N 0.548 123.502 122.820 0.224 0.000 1.929 157 A HA -0.126 4.194 4.320 -0.001 0.000 0.216 157 A C 1.929 179.676 177.584 0.272 0.000 1.176 157 A CA 0.993 53.173 52.037 0.239 0.000 0.628 157 A CB -0.692 18.417 19.000 0.180 0.000 0.816 157 A HN 0.483 nan 8.150 nan 0.000 0.444 158 F N 1.212 121.232 119.950 0.117 0.000 2.102 158 F HA -0.084 4.443 4.527 -0.001 0.000 0.298 158 F C 2.475 178.312 175.800 0.062 0.000 1.105 158 F CA 1.160 59.235 58.000 0.124 0.000 1.239 158 F CB -0.502 38.557 39.000 0.097 0.000 0.991 158 F HN 0.241 nan 8.300 nan 0.000 0.474 159 A N -0.628 122.391 122.820 0.331 0.000 1.902 159 A HA -0.272 4.047 4.320 -0.001 0.000 0.217 159 A C 2.082 179.696 177.584 0.049 0.000 1.181 159 A CA 1.938 54.073 52.037 0.163 0.000 0.623 159 A CB -1.482 17.590 19.000 0.121 0.000 0.818 159 A HN 0.671 nan 8.150 nan 0.000 0.443 160 H N -0.103 118.975 119.070 0.013 0.000 2.352 160 H HA -0.090 4.465 4.556 -0.001 0.000 0.299 160 H C 2.199 177.473 175.328 -0.090 0.000 1.097 160 H CA 2.078 58.113 56.048 -0.022 0.000 1.311 160 H CB 0.008 29.780 29.762 0.018 0.000 1.377 160 H HN 0.342 nan 8.280 nan 0.000 0.504 161 R N -0.165 120.222 120.500 -0.190 0.000 2.092 161 R HA -0.053 4.286 4.340 -0.001 0.000 0.231 161 R C 2.413 178.524 176.300 -0.316 0.000 1.119 161 R CA 1.215 57.089 56.100 -0.376 0.000 0.970 161 R CB -0.566 29.446 30.300 -0.481 0.000 0.864 161 R HN 0.303 nan 8.270 nan 0.000 0.440 162 V N 1.364 121.116 119.914 -0.270 0.000 2.379 162 V HA -0.156 3.964 4.120 -0.001 0.000 0.245 162 V C 2.556 178.525 176.094 -0.209 0.000 1.044 162 V CA 1.748 63.873 62.300 -0.291 0.000 1.036 162 V CB -0.697 30.795 31.823 -0.551 0.000 0.664 162 V HN 0.313 nan 8.190 nan 0.000 0.453 163 A N 0.515 123.213 122.820 -0.202 0.000 1.972 163 A HA -0.081 4.238 4.320 -0.001 0.000 0.219 163 A C 2.302 179.780 177.584 -0.178 0.000 1.169 163 A CA 1.818 53.759 52.037 -0.160 0.000 0.635 163 A CB -0.973 17.944 19.000 -0.138 0.000 0.810 163 A HN 0.547 nan 8.150 nan 0.000 0.446 164 G N -1.350 107.288 108.800 -0.270 0.000 2.650 164 G HA2 0.190 4.149 3.960 -0.001 0.000 0.214 164 G HA3 0.190 4.149 3.960 -0.001 0.000 0.214 164 G C 0.575 175.388 174.900 -0.147 0.000 1.136 164 G CA 0.880 45.832 45.100 -0.247 0.000 0.789 164 G HN 0.390 nan 8.290 nan 0.000 0.536 165 T N 3.521 118.008 114.554 -0.113 0.000 2.780 165 T HA 0.393 4.742 4.350 -0.001 0.000 0.294 165 T C -2.343 172.348 174.700 -0.015 0.000 0.949 165 T CA -1.029 61.056 62.100 -0.025 0.000 1.074 165 T CB 1.827 70.716 68.868 0.034 0.000 0.910 165 T HN -0.024 nan 8.240 nan 0.000 0.501 166 P HA 0.043 nan 4.420 nan 0.000 0.263 166 P C 0.740 177.992 177.300 -0.080 0.000 1.175 166 P CA -0.025 63.042 63.100 -0.055 0.000 0.761 166 P CB 0.446 32.101 31.700 -0.074 0.000 0.794 167 A N 4.984 127.759 122.820 -0.074 0.000 1.940 167 A HA -0.285 4.035 4.320 -0.001 0.000 0.221 167 A C 2.046 179.581 177.584 -0.081 0.000 1.190 167 A CA 1.930 53.936 52.037 -0.051 0.000 0.647 167 A CB -1.086 17.889 19.000 -0.041 0.000 0.821 167 A HN 0.568 nan 8.150 nan 0.000 0.457 168 K N -1.385 118.894 120.400 -0.201 0.000 2.113 168 K HA -0.206 4.113 4.320 -0.001 0.000 0.208 168 K C 1.139 177.595 176.600 -0.240 0.000 1.047 168 K CA 1.875 57.987 56.287 -0.290 0.000 0.928 168 K CB -0.318 31.881 32.500 -0.501 0.000 0.716 168 K HN 0.848 nan 8.250 nan 0.000 0.446 169 H N -0.615 118.474 119.070 0.033 0.000 2.542 169 H HA 0.179 4.734 4.556 -0.001 0.000 0.283 169 H C -0.124 175.245 175.328 0.067 0.000 1.059 169 H CA -0.639 55.433 56.048 0.040 0.000 1.162 169 H CB 0.436 30.221 29.762 0.037 0.000 1.539 169 H HN -0.035 nan 8.280 nan 0.000 0.543 170 R N 0.840 121.433 120.500 0.155 0.000 2.679 170 R HA 0.202 4.541 4.340 -0.001 0.000 0.269 170 R C 0.919 177.305 176.300 0.144 0.000 1.076 170 R CA -0.054 56.182 56.100 0.226 0.000 1.160 170 R CB 0.491 30.956 30.300 0.274 0.000 1.054 170 R HN 0.246 nan 8.270 nan 0.000 0.507 171 G N -0.560 108.276 108.800 0.060 0.000 2.684 171 G HA2 0.097 4.056 3.960 -0.001 0.000 0.255 171 G HA3 0.097 4.056 3.960 -0.001 0.000 0.255 171 G C 0.472 175.233 174.900 -0.232 0.000 1.219 171 G CA -0.227 44.701 45.100 -0.287 0.000 0.901 171 G HN 0.671 nan 8.290 nan 0.000 0.548 172 T N -2.959 111.458 114.554 -0.228 0.000 3.132 172 T HA 0.246 4.596 4.350 -0.001 0.000 0.274 172 T C 0.406 175.045 174.700 -0.101 0.000 1.011 172 T CA -0.360 61.683 62.100 -0.095 0.000 0.899 172 T CB 0.109 68.941 68.868 -0.060 0.000 1.089 172 T HN 0.424 nan 8.240 nan 0.000 0.543 173 N N 0.582 119.145 118.700 -0.228 0.000 2.679 173 N HA 0.199 4.938 4.740 -0.001 0.000 0.240 173 N C -1.870 173.597 175.510 -0.072 0.000 1.537 173 N CA -0.500 52.490 53.050 -0.099 0.000 0.793 173 N CB 0.001 38.448 38.487 -0.067 0.000 1.391 173 N HN 0.248 nan 8.380 nan 0.000 0.524 174 Y N 0.460 120.837 120.300 0.129 0.000 2.393 174 Y HA 0.413 4.962 4.550 -0.001 0.000 0.338 174 Y C 0.936 176.926 175.900 0.150 0.000 1.029 174 Y CA -0.078 58.154 58.100 0.220 0.000 1.239 174 Y CB 1.144 39.770 38.460 0.277 0.000 1.170 174 Y HN 0.204 nan 8.280 nan 0.000 0.515 175 S N 4.664 120.521 115.700 0.261 0.000 2.536 175 S HA 0.759 5.228 4.470 -0.001 0.000 0.287 175 S C -1.192 173.370 174.600 -0.064 0.000 1.101 175 S CA -0.642 57.600 58.200 0.069 0.000 0.950 175 S CB 0.632 63.849 63.200 0.028 0.000 1.056 175 S HN 0.554 nan 8.310 nan 0.000 0.481 176 I N 4.594 125.076 120.570 -0.148 0.000 2.436 176 I HA 0.486 4.655 4.170 -0.001 0.000 0.289 176 I C -0.944 175.091 176.117 -0.138 0.000 1.010 176 I CA -0.795 60.357 61.300 -0.248 0.000 1.098 176 I CB 1.748 39.532 38.000 -0.359 0.000 1.266 176 I HN 0.528 nan 8.210 nan 0.000 0.434 177 I N 5.637 126.140 120.570 -0.112 0.000 2.406 177 I HA 0.353 4.522 4.170 -0.001 0.000 0.290 177 I C -0.538 175.543 176.117 -0.061 0.000 0.999 177 I CA -0.681 60.576 61.300 -0.071 0.000 1.124 177 I CB 1.517 39.484 38.000 -0.054 0.000 1.289 177 I HN 0.487 nan 8.210 nan 0.000 0.441 178 N N 6.957 125.628 118.700 -0.048 0.000 2.419 178 N HA 0.383 5.122 4.740 -0.001 0.000 0.277 178 N C -0.394 175.101 175.510 -0.024 0.000 1.006 178 N CA -0.620 52.407 53.050 -0.037 0.000 0.923 178 N CB 1.851 40.315 38.487 -0.037 0.000 1.140 178 N HN 0.363 nan 8.380 nan 0.000 0.488 179 M N 2.701 122.291 119.600 -0.016 0.000 2.156 179 M HA 0.160 4.639 4.480 -0.001 0.000 0.345 179 M C 0.695 176.987 176.300 -0.012 0.000 1.398 179 M CA -0.442 54.853 55.300 -0.008 0.000 1.148 179 M CB -0.092 32.509 32.600 0.002 0.000 1.663 179 M HN 0.298 nan 8.290 nan 0.000 0.464 180 V N 0.113 120.017 119.914 -0.015 0.000 4.251 180 V HA 0.704 4.823 4.120 -0.001 0.000 0.277 180 V C -0.300 175.788 176.094 -0.011 0.000 1.292 180 V CA -0.598 61.687 62.300 -0.025 0.000 0.841 180 V CB 1.393 33.199 31.823 -0.029 0.000 1.273 180 V HN 0.710 nan 8.190 nan 0.000 0.441 181 D N -1.389 119.005 120.400 -0.010 0.000 2.763 181 D HA 0.583 5.222 4.640 -0.001 0.000 0.235 181 D C 0.470 176.776 176.300 0.009 0.000 1.334 181 D CA 0.105 54.114 54.000 0.015 0.000 0.950 181 D CB 1.844 42.682 40.800 0.062 0.000 1.433 181 D HN 0.836 nan 8.370 nan 0.000 0.580 182 A N 3.897 126.723 122.820 0.011 0.000 2.070 182 A HA -0.111 4.208 4.320 -0.001 0.000 0.220 182 A C 1.556 179.132 177.584 -0.013 0.000 1.159 182 A CA 1.058 53.096 52.037 0.003 0.000 0.656 182 A CB -0.165 18.843 19.000 0.014 0.000 0.800 182 A HN 0.577 nan 8.150 nan 0.000 0.453 183 M N -0.021 119.577 119.600 -0.004 0.000 2.383 183 M HA 0.036 4.515 4.480 -0.001 0.000 0.247 183 M C 1.635 177.933 176.300 -0.004 0.000 1.117 183 M CA 1.190 56.467 55.300 -0.037 0.000 0.995 183 M CB -1.153 31.424 32.600 -0.039 0.000 1.480 183 M HN 0.549 nan 8.290 nan 0.000 0.485 184 T N -1.474 113.094 114.554 0.023 0.000 2.962 184 T HA -0.060 4.290 4.350 -0.001 0.000 0.270 184 T C 1.421 176.130 174.700 0.015 0.000 1.088 184 T CA 1.097 63.221 62.100 0.040 0.000 1.127 184 T CB -0.333 68.545 68.868 0.017 0.000 0.883 184 T HN 0.210 nan 8.240 nan 0.000 0.493 185 N N 1.717 120.411 118.700 -0.009 0.000 2.550 185 N HA 0.029 4.768 4.740 -0.001 0.000 0.186 185 N C 0.369 175.867 175.510 -0.021 0.000 1.110 185 N CA 0.511 53.553 53.050 -0.014 0.000 0.912 185 N CB -0.064 38.410 38.487 -0.021 0.000 0.968 185 N HN 0.643 nan 8.380 nan 0.000 0.448 186 Q N 0.382 120.163 119.800 -0.032 0.000 2.907 186 Q HA 0.323 4.663 4.340 -0.001 0.000 0.262 186 Q C -2.546 173.446 176.000 -0.013 0.000 0.997 186 Q CA -1.632 54.145 55.803 -0.043 0.000 0.797 186 Q CB 1.551 30.225 28.738 -0.108 0.000 1.228 186 Q HN 0.051 nan 8.270 nan 0.000 0.466 187 P HA -0.084 nan 4.420 nan 0.000 0.266 187 P C -0.850 176.493 177.300 0.073 0.000 1.195 187 P CA -0.381 62.757 63.100 0.064 0.000 0.768 187 P CB 0.509 32.255 31.700 0.078 0.000 0.838 188 L N 4.617 125.899 121.223 0.099 0.000 2.319 188 L HA 0.189 4.528 4.340 -0.001 0.000 0.280 188 L C -0.451 176.525 176.870 0.176 0.000 1.099 188 L CA -0.548 54.343 54.840 0.084 0.000 0.828 188 L CB -0.168 41.858 42.059 -0.053 0.000 1.150 188 L HN 0.150 nan 8.230 nan 0.000 0.442 189 L N 6.386 127.705 121.223 0.160 0.000 2.584 189 L HA 0.275 4.615 4.340 -0.001 0.000 0.272 189 L C 1.302 178.326 176.870 0.256 0.000 1.195 189 L CA 1.566 56.508 54.840 0.169 0.000 0.920 189 L CB -0.003 42.126 42.059 0.117 0.000 1.173 189 L HN 0.914 nan 8.230 nan 0.000 0.489 190 G N 3.562 112.471 108.800 0.182 0.000 2.157 190 G HA2 -0.330 3.630 3.960 -0.001 0.000 0.248 190 G HA3 -0.330 3.630 3.960 -0.001 0.000 0.248 190 G C 0.204 175.085 174.900 -0.030 0.000 0.979 190 G CA 0.189 45.331 45.100 0.070 0.000 0.650 190 G HN 0.563 nan 8.290 nan 0.000 0.529 191 Y N 1.331 121.640 120.300 0.014 0.000 2.764 191 Y HA 0.370 4.919 4.550 -0.002 0.000 0.350 191 Y C 2.184 178.124 175.900 0.065 0.000 0.982 191 Y CA 0.422 58.529 58.100 0.010 0.000 1.431 191 Y CB 0.227 38.708 38.460 0.035 0.000 1.326 191 Y HN 0.174 nan 8.280 nan 0.000 0.550 192 T N 0.213 114.830 114.554 0.104 0.000 2.652 192 T HA -0.184 4.165 4.350 -0.001 0.000 0.267 192 T C 2.076 176.789 174.700 0.021 0.000 1.039 192 T CA 1.554 63.700 62.100 0.077 0.000 1.153 192 T CB 0.007 68.905 68.868 0.050 0.000 0.863 192 T HN 0.299 nan 8.240 nan 0.000 0.428 193 I N 0.389 120.920 120.570 -0.065 0.000 2.163 193 I HA -0.158 4.012 4.170 -0.001 0.000 0.243 193 I C 2.238 178.140 176.117 -0.358 0.000 1.085 193 I CA 1.553 62.684 61.300 -0.282 0.000 1.347 193 I CB -1.215 36.583 38.000 -0.337 0.000 1.044 193 I HN 0.307 nan 8.210 nan 0.000 0.408 194 Y N 2.234 122.390 120.300 -0.239 0.000 2.128 194 Y HA -0.302 4.247 4.550 -0.001 0.000 0.284 194 Y C 2.760 178.636 175.900 -0.040 0.000 1.154 194 Y CA 2.542 60.571 58.100 -0.117 0.000 1.149 194 Y CB -0.657 37.865 38.460 0.104 0.000 0.976 194 Y HN 0.082 nan 8.280 nan 0.000 0.505 195 T N 1.091 115.663 114.554 0.030 0.000 2.746 195 T HA -0.218 4.131 4.350 -0.001 0.000 0.267 195 T C 1.907 176.543 174.700 -0.106 0.000 1.039 195 T CA 1.968 64.040 62.100 -0.046 0.000 1.142 195 T CB -0.313 68.632 68.868 0.128 0.000 0.866 195 T HN 0.388 nan 8.240 nan 0.000 0.444 196 M N 0.789 120.357 119.600 -0.053 0.000 2.159 196 M HA -0.043 4.436 4.480 -0.001 0.000 0.263 196 M C 2.772 179.117 176.300 0.074 0.000 1.063 196 M CA 1.480 56.808 55.300 0.046 0.000 1.110 196 M CB -0.400 32.313 32.600 0.189 0.000 1.374 196 M HN 0.301 nan 8.290 nan 0.000 0.411 197 A N 0.154 122.919 122.820 -0.092 0.000 1.930 197 A HA -0.128 4.191 4.320 -0.001 0.000 0.217 197 A C 2.121 179.641 177.584 -0.105 0.000 1.175 197 A CA 1.343 53.369 52.037 -0.018 0.000 0.627 197 A CB -0.348 18.506 19.000 -0.243 0.000 0.815 197 A HN 0.245 nan 8.150 nan 0.000 0.443 198 K N -0.288 119.946 120.400 -0.277 0.000 2.148 198 K HA -0.080 4.239 4.320 -0.001 0.000 0.204 198 K C 2.056 178.589 176.600 -0.110 0.000 1.050 198 K CA 1.178 57.326 56.287 -0.232 0.000 0.942 198 K CB -0.981 31.314 32.500 -0.343 0.000 0.724 198 K HN 0.472 nan 8.250 nan 0.000 0.446 199 G N 1.153 109.907 108.800 -0.077 0.000 2.418 199 G HA2 -0.222 3.737 3.960 -0.001 0.000 0.217 199 G HA3 -0.222 3.737 3.960 -0.001 0.000 0.217 199 G C 1.703 176.589 174.900 -0.023 0.000 1.158 199 G CA 1.084 46.163 45.100 -0.035 0.000 0.771 199 G HN 0.368 nan 8.290 nan 0.000 0.545 200 A N 0.383 123.200 122.820 -0.004 0.000 1.902 200 A HA 0.082 4.401 4.320 -0.001 0.000 0.217 200 A C 2.322 179.890 177.584 -0.026 0.000 1.181 200 A CA 1.575 53.605 52.037 -0.012 0.000 0.623 200 A CB -0.413 18.597 19.000 0.016 0.000 0.818 200 A HN 0.413 nan 8.150 nan 0.000 0.443 201 L N 0.138 121.345 121.223 -0.026 0.000 2.131 201 L HA -0.123 4.217 4.340 -0.001 0.000 0.210 201 L C 2.091 178.942 176.870 -0.031 0.000 1.092 201 L CA 2.156 56.978 54.840 -0.030 0.000 0.759 201 L CB -0.556 41.478 42.059 -0.040 0.000 0.903 201 L HN 0.518 nan 8.230 nan 0.000 0.435 202 E N -0.902 119.278 120.200 -0.034 0.000 2.072 202 E HA -0.128 4.222 4.350 -0.001 0.000 0.191 202 E C 2.101 178.685 176.600 -0.026 0.000 0.985 202 E CA 0.882 57.264 56.400 -0.030 0.000 0.801 202 E CB -0.469 29.213 29.700 -0.030 0.000 0.750 202 E HN 0.645 nan 8.360 nan 0.000 0.452 203 G N 1.684 110.467 108.800 -0.029 0.000 2.446 203 G HA2 -0.270 3.689 3.960 -0.001 0.000 0.217 203 G HA3 -0.270 3.689 3.960 -0.001 0.000 0.217 203 G C 1.579 176.464 174.900 -0.025 0.000 1.168 203 G CA 0.750 45.831 45.100 -0.030 0.000 0.771 203 G HN 0.176 nan 8.290 nan 0.000 0.551 204 L N 1.059 122.269 121.223 -0.022 0.000 2.046 204 L HA -0.022 4.318 4.340 -0.001 0.000 0.208 204 L C 2.837 179.703 176.870 -0.006 0.000 1.077 204 L CA 2.694 57.534 54.840 -0.000 0.000 0.747 204 L CB -1.061 41.006 42.059 0.014 0.000 0.896 204 L HN 0.196 nan 8.230 nan 0.000 0.432 205 T N -0.200 114.342 114.554 -0.019 0.000 2.652 205 T HA -0.205 4.144 4.350 -0.001 0.000 0.267 205 T C 2.001 176.687 174.700 -0.024 0.000 1.039 205 T CA 1.923 64.008 62.100 -0.026 0.000 1.153 205 T CB -0.245 68.606 68.868 -0.028 0.000 0.863 205 T HN 0.384 nan 8.240 nan 0.000 0.428 206 R N 0.565 121.053 120.500 -0.021 0.000 2.075 206 R HA -0.008 4.331 4.340 -0.001 0.000 0.232 206 R C 2.967 179.257 176.300 -0.017 0.000 1.126 206 R CA 1.351 57.439 56.100 -0.021 0.000 0.963 206 R CB -0.479 29.809 30.300 -0.020 0.000 0.858 206 R HN 0.251 nan 8.270 nan 0.000 0.435 207 S N 0.295 115.988 115.700 -0.012 0.000 2.355 207 S HA -0.088 4.381 4.470 -0.001 0.000 0.222 207 S C 2.010 176.611 174.600 0.001 0.000 1.031 207 S CA 1.195 59.392 58.200 -0.004 0.000 0.993 207 S CB -0.067 63.134 63.200 0.002 0.000 0.859 207 S HN 0.441 nan 8.310 nan 0.000 0.453 208 A N 1.146 123.968 122.820 0.002 0.000 1.969 208 A HA 0.290 4.609 4.320 -0.001 0.000 0.218 208 A C 2.381 179.955 177.584 -0.017 0.000 1.169 208 A CA 1.619 53.653 52.037 -0.004 0.000 0.635 208 A CB -1.185 17.806 19.000 -0.014 0.000 0.810 208 A HN 0.674 nan 8.150 nan 0.000 0.445 209 A N -0.267 122.539 122.820 -0.024 0.000 1.908 209 A HA -0.098 4.222 4.320 -0.001 0.000 0.218 209 A C 2.139 179.707 177.584 -0.027 0.000 1.181 209 A CA 1.818 53.837 52.037 -0.030 0.000 0.627 209 A CB -0.612 18.366 19.000 -0.036 0.000 0.818 209 A HN 0.681 nan 8.150 nan 0.000 0.445 210 L N -0.338 120.872 121.223 -0.022 0.000 2.056 210 L HA -0.082 4.257 4.340 -0.001 0.000 0.207 210 L C 2.255 179.118 176.870 -0.012 0.000 1.078 210 L CA 2.609 57.437 54.840 -0.020 0.000 0.749 210 L CB -0.469 41.580 42.059 -0.016 0.000 0.901 210 L HN 0.574 nan 8.230 nan 0.000 0.433 211 E N -0.880 119.317 120.200 -0.006 0.000 2.158 211 E HA -0.111 4.238 4.350 -0.001 0.000 0.191 211 E C 1.897 178.498 176.600 0.001 0.000 0.982 211 E CA 0.705 57.106 56.400 0.000 0.000 0.823 211 E CB -0.013 29.692 29.700 0.009 0.000 0.766 211 E HN 0.565 nan 8.360 nan 0.000 0.468 212 L N -0.048 121.174 121.223 -0.001 0.000 2.592 212 L HA 0.239 4.578 4.340 -0.001 0.000 0.227 212 L C 2.176 179.048 176.870 0.003 0.000 1.127 212 L CA 0.146 54.988 54.840 0.003 0.000 0.884 212 L CB 0.074 42.138 42.059 0.009 0.000 1.065 212 L HN 0.127 nan 8.230 nan 0.000 0.457 213 A N 1.404 124.220 122.820 -0.006 0.000 1.908 213 A HA -0.103 4.216 4.320 -0.001 0.000 0.218 213 A C -0.037 177.548 177.584 0.001 0.000 1.181 213 A CA 1.479 53.511 52.037 -0.009 0.000 0.627 213 A CB -1.509 17.476 19.000 -0.026 0.000 0.818 213 A HN 0.277 nan 8.150 nan 0.000 0.445 214 P HA -0.074 nan 4.420 nan 0.000 0.220 214 P C 0.982 178.288 177.300 0.009 0.000 1.148 214 P CA 0.772 63.875 63.100 0.005 0.000 0.803 214 P CB -0.033 31.667 31.700 0.001 0.000 0.782 215 L N -1.259 119.968 121.223 0.006 0.000 2.611 215 L HA 0.121 4.460 4.340 -0.001 0.000 0.229 215 L C 0.377 177.271 176.870 0.041 0.000 1.137 215 L CA 0.217 55.057 54.840 0.000 0.000 0.901 215 L CB -0.585 41.450 42.059 -0.040 0.000 1.098 215 L HN -0.008 nan 8.230 nan 0.000 0.456 216 Q N 0.035 119.869 119.800 0.056 0.000 2.487 216 Q HA -0.205 4.134 4.340 -0.001 0.000 0.279 216 Q C -0.214 175.875 176.000 0.149 0.000 1.228 216 Q CA 0.637 56.496 55.803 0.094 0.000 0.873 216 Q CB -1.850 26.962 28.738 0.123 0.000 1.260 216 Q HN 0.478 nan 8.270 nan 0.000 0.471 217 I N 1.424 122.059 120.570 0.108 0.000 2.312 217 I HA 0.229 4.398 4.170 -0.001 0.000 0.290 217 I C 0.678 176.837 176.117 0.070 0.000 1.008 217 I CA -0.305 61.086 61.300 0.151 0.000 1.226 217 I CB 0.861 38.934 38.000 0.122 0.000 1.371 217 I HN 0.021 nan 8.210 nan 0.000 0.468 218 R N 5.030 125.571 120.500 0.069 0.000 2.490 218 R HA 0.618 4.958 4.340 -0.001 0.000 0.278 218 R C -1.010 175.274 176.300 -0.027 0.000 1.069 218 R CA -0.618 55.486 56.100 0.006 0.000 1.080 218 R CB 1.496 31.797 30.300 0.000 0.000 1.030 218 R HN 0.325 nan 8.270 nan 0.000 0.491 219 V N 3.457 123.345 119.914 -0.044 0.000 2.524 219 V HA 0.356 4.475 4.120 -0.001 0.000 0.297 219 V C -0.551 175.514 176.094 -0.049 0.000 1.035 219 V CA -0.865 61.398 62.300 -0.062 0.000 0.867 219 V CB 1.593 33.378 31.823 -0.063 0.000 1.004 219 V HN 0.805 nan 8.190 nan 0.000 0.426 220 N N 2.122 120.793 118.700 -0.047 0.000 2.525 220 N HA 0.706 5.445 4.740 -0.001 0.000 0.270 220 N C -0.340 175.153 175.510 -0.028 0.000 1.321 220 N CA -0.382 52.650 53.050 -0.031 0.000 0.797 220 N CB 2.954 41.428 38.487 -0.022 0.000 1.529 220 N HN 0.785 nan 8.380 nan 0.000 0.491 221 G N -0.538 108.252 108.800 -0.016 0.000 2.473 221 G HA2 0.634 4.593 3.960 -0.001 0.000 0.321 221 G HA3 0.634 4.593 3.960 -0.001 0.000 0.321 221 G C -1.228 173.671 174.900 -0.001 0.000 1.200 221 G CA -0.363 44.729 45.100 -0.014 0.000 0.963 221 G HN 0.255 nan 8.290 nan 0.000 0.483 222 V N 0.189 120.103 119.914 -0.001 0.000 2.525 222 V HA 0.715 4.834 4.120 -0.001 0.000 0.299 222 V C 0.283 176.378 176.094 0.003 0.000 1.034 222 V CA -0.453 61.852 62.300 0.009 0.000 0.863 222 V CB 1.852 33.684 31.823 0.014 0.000 0.999 222 V HN 1.079 nan 8.190 nan 0.000 0.423 223 G N 5.797 114.600 108.800 0.006 0.000 2.744 223 G HA2 0.660 4.619 3.960 -0.001 0.000 0.309 223 G HA3 0.660 4.619 3.960 -0.001 0.000 0.309 223 G C -3.014 171.890 174.900 0.007 0.000 1.328 223 G CA -1.493 43.609 45.100 0.003 0.000 1.034 223 G HN 0.482 nan 8.290 nan 0.000 0.518 224 P HA 0.206 nan 4.420 nan 0.000 0.272 224 P C 0.915 178.221 177.300 0.010 0.000 1.230 224 P CA 0.021 63.120 63.100 -0.002 0.000 0.788 224 P CB 1.777 33.463 31.700 -0.024 0.000 0.949 225 G N 1.228 110.044 108.800 0.026 0.000 2.600 225 G HA2 0.277 4.236 3.960 -0.001 0.000 0.225 225 G HA3 0.277 4.236 3.960 -0.001 0.000 0.225 225 G C -0.535 174.394 174.900 0.049 0.000 1.623 225 G CA -0.094 45.059 45.100 0.090 0.000 0.903 225 G HN 0.372 nan 8.290 nan 0.000 0.574 226 L N 1.344 122.562 121.223 -0.008 0.000 2.349 226 L HA 0.615 4.954 4.340 -0.001 0.000 0.278 226 L C -1.004 175.781 176.870 -0.142 0.000 0.996 226 L CA -0.374 54.397 54.840 -0.116 0.000 0.825 226 L CB 2.309 44.259 42.059 -0.182 0.000 1.243 226 L HN 0.146 nan 8.230 nan 0.000 0.412 227 S N 0.947 116.543 115.700 -0.174 0.000 2.540 227 S HA 0.329 4.798 4.470 -0.001 0.000 0.275 227 S C 0.009 174.503 174.600 -0.177 0.000 1.123 227 S CA -0.649 57.465 58.200 -0.144 0.000 0.907 227 S CB 2.326 65.469 63.200 -0.096 0.000 1.081 227 S HN 0.723 nan 8.310 nan 0.000 0.476 228 V N 1.340 121.162 119.914 -0.153 0.000 5.482 228 V HA -0.200 3.920 4.120 -0.001 0.000 0.262 228 V C 0.539 176.514 176.094 -0.199 0.000 0.664 228 V CA 0.706 62.920 62.300 -0.143 0.000 0.609 228 V CB -2.315 29.457 31.823 -0.086 0.000 0.306 228 V HN 0.739 nan 8.190 nan 0.000 0.731 229 L N 0.774 121.790 121.223 -0.346 0.000 2.079 229 L HA -0.071 4.268 4.340 -0.001 0.000 0.210 229 L C 2.485 179.197 176.870 -0.263 0.000 1.081 229 L CA 2.304 56.806 54.840 -0.563 0.000 0.752 229 L CB -0.813 40.495 42.059 -1.252 0.000 0.896 229 L HN 0.591 nan 8.230 nan 0.000 0.433 230 V N -1.260 118.571 119.914 -0.138 0.000 2.255 230 V HA -0.162 3.957 4.120 -0.001 0.000 0.243 230 V C 1.278 177.393 176.094 0.036 0.000 1.038 230 V CA 0.611 62.926 62.300 0.024 0.000 1.008 230 V CB -0.332 31.508 31.823 0.028 0.000 0.645 230 V HN 0.389 nan 8.190 nan 0.000 0.449 239 E N 0.808 121.172 120.200 0.273 0.000 2.110 239 E HA -0.100 4.249 4.350 -0.001 0.000 0.193 239 E C 2.156 178.861 176.600 0.175 0.000 0.988 239 E CA 1.696 58.201 56.400 0.176 0.000 0.804 239 E CB -0.697 29.067 29.700 0.106 0.000 0.745 239 E HN 0.350 nan 8.360 nan 0.000 0.458 240 G N 0.300 109.220 108.800 0.200 0.000 2.491 240 G HA2 -0.313 3.646 3.960 -0.001 0.000 0.218 240 G HA3 -0.313 3.646 3.960 -0.001 0.000 0.218 240 G C 1.364 176.352 174.900 0.147 0.000 1.180 240 G CA 1.514 46.705 45.100 0.153 0.000 0.774 240 G HN 0.345 nan 8.290 nan 0.000 0.562 241 H N -0.115 119.066 119.070 0.185 0.000 2.276 241 H HA 0.114 4.669 4.556 -0.001 0.000 0.301 241 H C 2.854 178.135 175.328 -0.078 0.000 1.073 241 H CA 1.435 57.549 56.048 0.110 0.000 1.311 241 H CB -0.198 29.730 29.762 0.276 0.000 1.379 241 H HN 0.190 nan 8.280 nan 0.000 0.494 242 R N 0.209 120.775 120.500 0.111 0.000 2.119 242 R HA -0.159 4.180 4.340 -0.001 0.000 0.246 242 R C 2.365 178.632 176.300 -0.055 0.000 1.146 242 R CA 1.688 57.769 56.100 -0.032 0.000 0.962 242 R CB -0.323 29.987 30.300 0.018 0.000 0.863 242 R HN 0.434 nan 8.270 nan 0.000 0.442 243 S N 0.228 115.925 115.700 -0.004 0.000 2.547 243 S HA -0.060 4.410 4.470 -0.001 0.000 0.235 243 S C 1.377 175.959 174.600 -0.031 0.000 0.980 243 S CA 0.831 59.027 58.200 -0.007 0.000 0.941 243 S CB 0.088 63.301 63.200 0.022 0.000 0.763 243 S HN 0.269 nan 8.310 nan 0.000 0.532 244 K N 0.676 121.027 120.400 -0.082 0.000 2.379 244 K HA 0.256 4.576 4.320 -0.001 0.000 0.194 244 K C -0.319 176.222 176.600 -0.099 0.000 1.031 244 K CA -0.036 56.216 56.287 -0.058 0.000 1.037 244 K CB 0.443 32.934 32.500 -0.016 0.000 0.824 244 K HN 0.223 nan 8.250 nan 0.000 0.516 245 V N 3.451 123.238 119.914 -0.211 0.000 2.446 245 V HA 0.012 4.131 4.120 -0.001 0.000 0.276 245 V C -1.659 174.397 176.094 -0.063 0.000 1.030 245 V CA -0.969 61.233 62.300 -0.164 0.000 1.033 245 V CB 0.871 32.576 31.823 -0.196 0.000 0.993 245 V HN 0.040 nan 8.190 nan 0.000 0.477 246 P HA -0.115 nan 4.420 nan 0.000 0.215 246 P C 0.376 177.604 177.300 -0.121 0.000 1.157 246 P CA 0.702 63.774 63.100 -0.047 0.000 0.868 246 P CB 0.186 31.871 31.700 -0.025 0.000 0.788 247 L N -0.305 120.793 121.223 -0.209 0.000 2.283 247 L HA 0.176 4.515 4.340 -0.001 0.000 0.287 247 L C -0.205 176.391 176.870 -0.456 0.000 1.073 247 L CA -0.284 54.262 54.840 -0.491 0.000 0.822 247 L CB -1.102 40.574 42.059 -0.638 0.000 1.186 247 L HN 0.172 nan 8.230 nan 0.000 0.436 248 Y N 2.295 122.583 120.300 -0.020 0.000 4.897 248 Y HA -0.366 4.184 4.550 -0.001 0.000 0.263 248 Y C 1.149 177.030 175.900 -0.031 0.000 0.945 248 Y CA 0.636 58.721 58.100 -0.025 0.000 1.858 248 Y CB -2.351 36.092 38.460 -0.029 0.000 1.296 248 Y HN 0.715 nan 8.280 nan 0.000 0.490 249 Q N -0.630 119.203 119.800 0.056 0.000 2.457 249 Q HA -0.227 4.112 4.340 -0.001 0.000 0.283 249 Q C 0.268 176.278 176.000 0.016 0.000 1.234 249 Q CA 1.813 57.626 55.803 0.017 0.000 0.877 249 Q CB -1.450 27.299 28.738 0.018 0.000 1.250 249 Q HN 0.865 nan 8.270 nan 0.000 0.481 250 R N -1.468 119.044 120.500 0.019 0.000 2.752 250 R HA 0.663 5.002 4.340 -0.001 0.000 0.271 250 R C -1.238 175.033 176.300 -0.048 0.000 1.026 250 R CA -0.904 55.187 56.100 -0.015 0.000 0.901 250 R CB 0.990 31.292 30.300 0.004 0.000 1.243 250 R HN 0.003 nan 8.270 nan 0.000 0.463 251 D N 0.776 121.116 120.400 -0.100 0.000 2.358 251 D HA 0.108 4.747 4.640 -0.001 0.000 0.244 251 D C -0.138 176.120 176.300 -0.071 0.000 1.163 251 D CA -0.392 53.530 54.000 -0.130 0.000 0.945 251 D CB 1.128 41.791 40.800 -0.228 0.000 1.152 251 D HN 0.604 nan 8.370 nan 0.000 0.451 252 S N -0.376 115.288 115.700 -0.060 0.000 2.669 252 S HA 0.420 4.889 4.470 -0.001 0.000 0.270 252 S C 0.357 174.926 174.600 -0.051 0.000 1.225 252 S CA -0.697 57.486 58.200 -0.028 0.000 0.991 252 S CB 0.744 63.936 63.200 -0.013 0.000 0.987 252 S HN 0.674 nan 8.310 nan 0.000 0.552 253 S N 0.511 116.188 115.700 -0.039 0.000 2.681 253 S HA 0.653 5.122 4.470 -0.001 0.000 0.270 253 S C 1.352 175.932 174.600 -0.034 0.000 1.209 253 S CA -0.472 57.702 58.200 -0.043 0.000 0.988 253 S CB 0.568 63.744 63.200 -0.040 0.000 1.006 253 S HN 1.256 nan 8.310 nan 0.000 0.558 254 A N 1.088 123.890 122.820 -0.030 0.000 1.902 254 A HA 0.141 4.460 4.320 -0.001 0.000 0.217 254 A C 2.373 179.951 177.584 -0.010 0.000 1.181 254 A CA 1.789 53.814 52.037 -0.020 0.000 0.623 254 A CB -1.730 17.261 19.000 -0.015 0.000 0.818 254 A HN 1.327 nan 8.150 nan 0.000 0.443 255 A N -0.284 122.531 122.820 -0.008 0.000 1.940 255 A HA -0.194 4.125 4.320 -0.001 0.000 0.219 255 A C 1.843 179.429 177.584 0.002 0.000 1.176 255 A CA 1.714 53.751 52.037 -0.000 0.000 0.631 255 A CB -0.569 18.429 19.000 -0.002 0.000 0.814 255 A HN 0.646 nan 8.150 nan 0.000 0.446 256 E N -0.781 119.417 120.200 -0.003 0.000 2.267 256 E HA -0.109 4.240 4.350 -0.001 0.000 0.197 256 E C 1.691 178.297 176.600 0.011 0.000 0.998 256 E CA 1.174 57.578 56.400 0.005 0.000 0.830 256 E CB -0.071 29.635 29.700 0.009 0.000 0.751 256 E HN 0.470 nan 8.360 nan 0.000 0.491 257 V N -0.028 119.890 119.914 0.006 0.000 2.581 257 V HA -0.139 3.981 4.120 -0.001 0.000 0.240 257 V C 2.225 178.330 176.094 0.017 0.000 1.054 257 V CA 1.377 63.683 62.300 0.010 0.000 1.076 257 V CB 0.263 32.085 31.823 -0.001 0.000 0.748 257 V HN 0.301 nan 8.190 nan 0.000 0.474 258 S N -0.016 115.693 115.700 0.015 0.000 2.402 258 S HA -0.221 4.249 4.470 -0.001 0.000 0.229 258 S C 1.553 176.174 174.600 0.035 0.000 1.021 258 S CA 1.492 59.704 58.200 0.020 0.000 0.974 258 S CB -0.476 62.734 63.200 0.017 0.000 0.800 258 S HN 0.535 nan 8.310 nan 0.000 0.484 259 D N 1.626 122.048 120.400 0.037 0.000 2.178 259 D HA -0.027 4.612 4.640 -0.001 0.000 0.201 259 D C 2.045 178.398 176.300 0.089 0.000 0.980 259 D CA 0.856 54.889 54.000 0.055 0.000 0.842 259 D CB -0.418 40.402 40.800 0.034 0.000 0.948 259 D HN 0.362 nan 8.370 nan 0.000 0.472 260 V N 0.466 120.424 119.914 0.074 0.000 2.358 260 V HA -0.182 3.937 4.120 -0.001 0.000 0.246 260 V C 2.642 178.818 176.094 0.137 0.000 1.047 260 V CA 0.909 63.276 62.300 0.111 0.000 1.035 260 V CB -0.436 31.428 31.823 0.069 0.000 0.658 260 V HN 0.059 nan 8.190 nan 0.000 0.452 261 V N -0.273 119.685 119.914 0.074 0.000 2.343 261 V HA -0.225 3.894 4.120 -0.001 0.000 0.247 261 V C 2.312 178.428 176.094 0.038 0.000 1.051 261 V CA 1.823 64.148 62.300 0.042 0.000 1.036 261 V CB -0.518 31.312 31.823 0.011 0.000 0.654 261 V HN 0.391 nan 8.190 nan 0.000 0.451 262 I N -0.566 120.037 120.570 0.055 0.000 2.226 262 I HA -0.209 3.960 4.170 -0.001 0.000 0.245 262 I C 2.139 178.308 176.117 0.086 0.000 1.100 262 I CA 1.341 62.671 61.300 0.050 0.000 1.374 262 I CB -0.847 37.193 38.000 0.066 0.000 1.057 262 I HN 0.339 nan 8.210 nan 0.000 0.413 263 F N 1.028 120.986 119.950 0.014 0.000 2.069 263 F HA -0.243 4.283 4.527 -0.002 0.000 0.298 263 F C 2.254 178.068 175.800 0.023 0.000 1.113 263 F CA 1.763 59.776 58.000 0.021 0.000 1.214 263 F CB -0.534 38.477 39.000 0.018 0.000 0.978 263 F HN -0.033 nan 8.300 nan 0.000 0.474 264 L N -0.771 120.405 121.223 -0.079 0.000 2.187 264 L HA -0.292 4.047 4.340 -0.001 0.000 0.213 264 L C 2.468 179.227 176.870 -0.184 0.000 1.100 264 L CA 1.090 55.824 54.840 -0.176 0.000 0.765 264 L CB -0.969 41.081 42.059 -0.016 0.000 0.904 264 L HN 0.305 nan 8.230 nan 0.000 0.437 265 C N -0.662 118.568 119.300 -0.116 0.000 2.514 265 C HA 0.008 4.467 4.460 -0.001 0.000 0.271 265 C C 1.905 176.864 174.990 -0.052 0.000 1.399 265 C CA -0.049 58.926 59.018 -0.071 0.000 1.765 265 C CB -0.889 26.806 27.740 -0.076 0.000 1.893 265 C HN 0.575 nan 8.230 nan 0.000 0.531 266 S N 1.360 116.987 115.700 -0.122 0.000 2.579 266 S HA 0.118 4.587 4.470 -0.001 0.000 0.275 266 S C 1.196 175.717 174.600 -0.132 0.000 1.345 266 S CA 0.387 58.528 58.200 -0.099 0.000 1.031 266 S CB 0.872 64.006 63.200 -0.111 0.000 0.892 266 S HN 0.610 nan 8.310 nan 0.000 0.529 267 S N 2.246 117.907 115.700 -0.065 0.000 2.440 267 S HA -0.186 4.284 4.470 -0.001 0.000 0.240 267 S C 1.383 175.946 174.600 -0.061 0.000 1.014 267 S CA 1.113 59.284 58.200 -0.050 0.000 0.980 267 S CB -0.596 62.587 63.200 -0.029 0.000 0.775 267 S HN 0.820 nan 8.310 nan 0.000 0.499 268 K N 1.330 121.676 120.400 -0.090 0.000 2.288 268 K HA 0.194 4.514 4.320 -0.001 0.000 0.201 268 K C 1.497 178.018 176.600 -0.131 0.000 1.048 268 K CA 0.879 57.132 56.287 -0.058 0.000 0.956 268 K CB -0.197 32.332 32.500 0.048 0.000 0.746 268 K HN 0.501 nan 8.250 nan 0.000 0.461 269 A N 1.299 123.925 122.820 -0.323 0.000 2.577 269 A HA 0.059 4.379 4.320 -0.001 0.000 0.280 269 A C 1.424 178.947 177.584 -0.102 0.000 1.331 269 A CA -0.179 51.680 52.037 -0.297 0.000 0.935 269 A CB -0.157 18.431 19.000 -0.687 0.000 1.082 269 A HN 0.126 nan 8.150 nan 0.000 0.525 270 K N -1.089 119.292 120.400 -0.032 0.000 2.281 270 K HA -0.165 4.154 4.320 -0.001 0.000 0.203 270 K C 0.919 177.579 176.600 0.101 0.000 1.046 270 K CA 1.452 57.756 56.287 0.029 0.000 0.938 270 K CB -0.204 32.320 32.500 0.040 0.000 0.737 270 K HN 0.556 nan 8.250 nan 0.000 0.458 271 Y N 0.644 120.935 120.300 -0.015 0.000 2.458 271 Y HA 0.284 4.833 4.550 -0.001 0.000 0.256 271 Y C -0.152 175.750 175.900 0.003 0.000 1.159 271 Y CA -0.497 57.604 58.100 0.001 0.000 1.261 271 Y CB 0.488 38.954 38.460 0.010 0.000 1.119 271 Y HN -0.115 nan 8.280 nan 0.000 0.524 272 I N 0.987 121.578 120.570 0.036 0.000 2.337 272 I HA 0.211 4.380 4.170 -0.001 0.000 0.291 272 I C 0.195 176.282 176.117 -0.051 0.000 1.046 272 I CA 0.140 61.439 61.300 -0.001 0.000 1.324 272 I CB 0.926 38.944 38.000 0.031 0.000 1.409 272 I HN -0.073 nan 8.210 nan 0.000 0.494 273 T N 3.588 118.097 114.554 -0.075 0.000 2.894 273 T HA 0.532 4.881 4.350 -0.001 0.000 0.309 273 T C 0.469 175.136 174.700 -0.055 0.000 1.208 273 T CA 0.275 62.333 62.100 -0.070 0.000 1.016 273 T CB 1.564 70.382 68.868 -0.084 0.000 1.192 273 T HN 0.925 nan 8.240 nan 0.000 0.491 274 G N 2.170 110.944 108.800 -0.043 0.000 2.168 274 G HA2 -0.211 3.749 3.960 -0.001 0.000 0.257 274 G HA3 -0.211 3.749 3.960 -0.001 0.000 0.257 274 G C 0.253 175.139 174.900 -0.023 0.000 0.997 274 G CA 1.022 46.102 45.100 -0.033 0.000 0.708 274 G HN 1.321 nan 8.290 nan 0.000 0.520 275 T N -2.398 112.146 114.554 -0.016 0.000 2.918 275 T HA 0.609 4.958 4.350 -0.001 0.000 0.286 275 T C -0.013 174.687 174.700 -0.001 0.000 1.026 275 T CA -0.288 61.810 62.100 -0.004 0.000 1.031 275 T CB 2.284 71.157 68.868 0.008 0.000 1.046 275 T HN 0.608 nan 8.240 nan 0.000 0.479 276 C N 3.560 122.861 119.300 0.002 0.000 2.298 276 C HA 0.657 5.116 4.460 -0.001 0.000 0.323 276 C C 0.017 175.014 174.990 0.012 0.000 1.284 276 C CA -0.774 58.246 59.018 0.003 0.000 1.577 276 C CB 0.219 27.956 27.740 -0.006 0.000 2.249 276 C HN 0.812 nan 8.230 nan 0.000 0.497 277 V N 4.895 124.821 119.914 0.021 0.000 2.350 277 V HA 0.264 4.384 4.120 -0.001 0.000 0.276 277 V C 0.272 176.379 176.094 0.021 0.000 1.028 277 V CA -0.466 61.851 62.300 0.028 0.000 0.860 277 V CB 0.747 32.599 31.823 0.049 0.000 0.990 277 V HN 0.779 nan 8.190 nan 0.000 0.453 278 K N 3.240 123.649 120.400 0.015 0.000 2.270 278 K HA 0.515 4.834 4.320 -0.001 0.000 0.276 278 K C -0.678 175.931 176.600 0.016 0.000 1.023 278 K CA -0.309 55.986 56.287 0.013 0.000 0.955 278 K CB 1.431 33.937 32.500 0.009 0.000 0.975 278 K HN 0.460 nan 8.250 nan 0.000 0.471 279 V N 3.974 123.899 119.914 0.018 0.000 2.467 279 V HA 0.045 4.164 4.120 -0.001 0.000 0.260 279 V C -0.553 175.555 176.094 0.023 0.000 0.963 279 V CA -0.501 61.810 62.300 0.019 0.000 0.856 279 V CB 0.600 32.434 31.823 0.018 0.000 1.087 279 V HN 0.930 nan 8.190 nan 0.000 0.467 280 D N 1.486 121.903 120.400 0.029 0.000 2.556 280 D HA 0.163 4.802 4.640 -0.001 0.000 0.237 280 D C 1.360 177.691 176.300 0.051 0.000 1.296 280 D CA 0.373 54.406 54.000 0.054 0.000 0.807 280 D CB 0.704 41.550 40.800 0.076 0.000 1.084 280 D HN 0.621 nan 8.370 nan 0.000 0.510 281 G N 0.577 109.383 108.800 0.010 0.000 2.233 281 G HA2 -0.126 3.834 3.960 -0.001 0.000 0.270 281 G HA3 -0.126 3.834 3.960 -0.001 0.000 0.270 281 G C 1.271 176.149 174.900 -0.038 0.000 1.011 281 G CA 0.802 45.875 45.100 -0.045 0.000 0.762 281 G HN 1.465 nan 8.290 nan 0.000 0.511 282 G N -1.993 106.811 108.800 0.007 0.000 2.157 282 G HA2 -0.292 3.667 3.960 -0.001 0.000 0.248 282 G HA3 -0.292 3.667 3.960 -0.001 0.000 0.248 282 G C 0.904 175.860 174.900 0.094 0.000 0.979 282 G CA 1.159 46.271 45.100 0.020 0.000 0.650 282 G HN 1.395 nan 8.290 nan 0.000 0.529 283 Y N 2.618 122.897 120.300 -0.035 0.000 2.274 283 Y HA -0.103 4.447 4.550 0.001 0.000 0.290 283 Y C 2.784 178.673 175.900 -0.017 0.000 1.145 283 Y CA 2.086 60.172 58.100 -0.024 0.000 1.203 283 Y CB -0.510 37.939 38.460 -0.018 0.000 0.984 283 Y HN 0.628 nan 8.280 nan 0.000 0.533 284 S N -0.662 115.013 115.700 -0.042 0.000 2.507 284 S HA -0.121 4.348 4.470 -0.001 0.000 0.235 284 S C 1.765 176.315 174.600 -0.083 0.000 0.988 284 S CA 1.098 59.224 58.200 -0.123 0.000 0.944 284 S CB -0.912 62.245 63.200 -0.072 0.000 0.762 284 S HN 0.497 nan 8.310 nan 0.000 0.526 285 L N 2.090 123.293 121.223 -0.034 0.000 2.554 285 L HA 0.116 4.455 4.340 -0.001 0.000 0.226 285 L C 1.489 178.346 176.870 -0.022 0.000 1.137 285 L CA 0.453 55.279 54.840 -0.023 0.000 0.863 285 L CB -0.974 41.082 42.059 -0.006 0.000 0.985 285 L HN 0.477 nan 8.230 nan 0.000 0.451 286 T N -0.635 113.901 114.554 -0.030 0.000 2.874 286 T HA 0.524 4.874 4.350 -0.001 0.000 0.281 286 T C 0.065 174.739 174.700 -0.044 0.000 0.994 286 T CA -0.776 61.317 62.100 -0.012 0.000 1.015 286 T CB 1.580 70.484 68.868 0.060 0.000 1.028 286 T HN 0.305 nan 8.240 nan 0.000 0.523 287 R N 0.128 120.617 120.500 -0.018 0.000 2.836 287 R HA 0.796 5.135 4.340 -0.001 0.000 0.269 287 R C -0.291 176.006 176.300 -0.005 0.000 1.010 287 R CA -1.306 54.781 56.100 -0.022 0.000 0.930 287 R CB 1.244 31.535 30.300 -0.016 0.000 1.218 287 R HN 0.777 nan 8.270 nan 0.000 0.473 288 A N 0.000 122.816 122.820 -0.007 0.000 2.254 288 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 288 A CA 0.000 52.039 52.037 0.003 0.000 0.836 288 A CB 0.000 19.001 19.000 0.001 0.000 0.831 288 A HN 0.000 nan 8.150 nan 0.000 0.486