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 1r7i_1_A DATA FIRST_RESID 3 DATA SEQUENCE LDSRLPAFRN LSPAARLDHI GQLLGLSHDD VSLLANAGAL PMDIANGMIE DATA SEQUENCE NVIGTFELPY AVASNFQING RDVLVPLVVE EPSIVAAASY MAKLARANGG DATA SEQUENCE FTTSSSAPLM HAQVQIVGIQ DPLNARLSLL RRKDEIIELA NRKDQLLNSL DATA SEQUENCE GGGCRDIEVH TFADTPRGPM LVAHLIVDVR DAMGANTVNT MAEAVAPLME DATA SEQUENCE AITGGQVRLR ILSNLADLRL ARAQVRITPQ QLETAEFSGE AVIEGILDAY DATA SEQUENCE AFAAVDPYRA ATHNKGIMNG IDPLIVATGN DWRAVEAGAH AYACRSGHYG DATA SEQUENCE SLTTWEKDNN GHLVGTLEMP MPVGLVGGAT KTHPLAQLSL RILGVKTAQA DATA SEQUENCE LAEIAVAVGL AQNLGAMRAL AT 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 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.873 176.870 0.005 0.000 1.165 3 L CA 0.000 54.845 54.840 0.009 0.000 0.813 3 L CB 0.000 42.063 42.059 0.006 0.000 0.961 4 D N 1.486 121.886 120.400 -0.001 0.000 2.471 4 D HA 0.472 5.112 4.640 0.000 0.000 0.245 4 D C 0.236 176.516 176.300 -0.034 0.000 1.116 4 D CA 0.300 54.294 54.000 -0.008 0.000 0.853 4 D CB 1.759 42.558 40.800 -0.000 0.000 1.123 4 D HN 0.539 nan 8.370 nan 0.000 0.540 5 S N 3.625 119.305 115.700 -0.034 0.000 2.660 5 S HA 0.066 4.536 4.470 0.000 0.000 0.227 5 S C 1.500 176.044 174.600 -0.095 0.000 0.948 5 S CA -0.502 57.658 58.200 -0.067 0.000 0.948 5 S CB 0.064 63.255 63.200 -0.015 0.000 0.779 5 S HN 0.336 nan 8.310 nan 0.000 0.487 6 R N 1.626 122.080 120.500 -0.077 0.000 2.094 6 R HA 0.012 4.352 4.340 0.000 0.000 0.239 6 R C 1.148 177.384 176.300 -0.106 0.000 1.137 6 R CA 0.957 57.018 56.100 -0.065 0.000 0.943 6 R CB -1.449 28.832 30.300 -0.032 0.000 0.850 6 R HN 0.563 nan 8.270 nan 0.000 0.433 7 L N -0.272 120.838 121.223 -0.189 0.000 3.678 7 L HA -0.153 4.187 4.340 0.000 0.000 0.425 7 L C -2.029 174.823 176.870 -0.030 0.000 1.240 7 L CA -0.577 54.081 54.840 -0.303 0.000 0.876 7 L CB -1.578 40.051 42.059 -0.717 0.000 1.766 7 L HN 0.057 nan 8.230 nan 0.000 0.917 8 P HA 0.013 nan 4.420 nan 0.000 0.260 8 P C 0.916 178.307 177.300 0.151 0.000 1.172 8 P CA 1.669 64.824 63.100 0.090 0.000 0.760 8 P CB 0.907 32.654 31.700 0.079 0.000 0.773 9 A N 3.007 125.907 122.820 0.134 0.000 3.396 9 A HA -0.306 4.014 4.320 0.000 0.000 0.267 9 A C 1.436 179.119 177.584 0.165 0.000 1.139 9 A CA 1.081 53.193 52.037 0.125 0.000 1.115 9 A CB -2.967 16.100 19.000 0.111 0.000 1.133 9 A HN 0.488 nan 8.150 nan 0.000 0.920 10 F N 1.624 121.589 119.950 0.026 0.000 2.087 10 F HA -0.311 4.216 4.527 0.000 0.000 0.299 10 F C 2.443 178.256 175.800 0.022 0.000 1.100 10 F CA 2.784 60.794 58.000 0.016 0.000 1.226 10 F CB -0.335 38.647 39.000 -0.030 0.000 0.983 10 F HN 0.619 nan 8.300 nan 0.000 0.479 11 R N -0.305 120.273 120.500 0.130 0.000 2.211 11 R HA -0.164 4.176 4.340 0.000 0.000 0.240 11 R C 1.229 177.507 176.300 -0.037 0.000 1.144 11 R CA 1.891 58.009 56.100 0.029 0.000 0.992 11 R CB -0.794 29.540 30.300 0.056 0.000 0.869 11 R HN 0.287 nan 8.270 nan 0.000 0.462 12 N N 0.203 118.886 118.700 -0.027 0.000 2.220 12 N HA 0.171 4.911 4.740 0.000 0.000 0.195 12 N C 0.026 175.504 175.510 -0.053 0.000 1.123 12 N CA -0.018 53.012 53.050 -0.033 0.000 0.874 12 N CB 0.520 39.004 38.487 -0.005 0.000 0.995 12 N HN 0.137 nan 8.380 nan 0.000 0.498 13 L N 1.380 122.549 121.223 -0.090 0.000 2.464 13 L HA 0.109 4.449 4.340 0.000 0.000 0.264 13 L C 1.217 178.011 176.870 -0.126 0.000 1.199 13 L CA -0.304 54.482 54.840 -0.090 0.000 0.818 13 L CB 0.485 42.484 42.059 -0.099 0.000 1.102 13 L HN 0.068 nan 8.230 nan 0.000 0.473 14 S N 0.967 116.617 115.700 -0.084 0.000 2.608 14 S HA 0.226 4.696 4.470 0.000 0.000 0.261 14 S C -1.929 172.606 174.600 -0.108 0.000 1.314 14 S CA -1.080 57.073 58.200 -0.079 0.000 0.992 14 S CB 0.917 64.089 63.200 -0.046 0.000 0.935 14 S HN 0.405 nan 8.310 nan 0.000 0.564 15 P HA -0.050 nan 4.420 nan 0.000 0.216 15 P C 1.577 178.848 177.300 -0.049 0.000 1.150 15 P CA 1.912 64.963 63.100 -0.082 0.000 0.837 15 P CB -0.253 31.420 31.700 -0.045 0.000 0.786 16 A N 0.041 122.842 122.820 -0.032 0.000 1.877 16 A HA -0.125 4.195 4.320 0.000 0.000 0.216 16 A C 2.343 179.929 177.584 0.004 0.000 1.186 16 A CA 2.211 54.241 52.037 -0.012 0.000 0.620 16 A CB -1.646 17.347 19.000 -0.012 0.000 0.822 16 A HN 0.191 nan 8.150 nan 0.000 0.443 17 A N -0.289 122.526 122.820 -0.008 0.000 1.902 17 A HA -0.162 4.158 4.320 0.000 0.000 0.217 17 A C 2.249 179.875 177.584 0.070 0.000 1.181 17 A CA 1.515 53.563 52.037 0.018 0.000 0.623 17 A CB -0.485 18.516 19.000 0.001 0.000 0.818 17 A HN 0.551 nan 8.150 nan 0.000 0.443 18 R N -1.187 119.294 120.500 -0.031 0.000 2.083 18 R HA -0.136 4.204 4.340 0.000 0.000 0.237 18 R C 2.130 178.569 176.300 0.233 0.000 1.137 18 R CA 1.483 57.546 56.100 -0.061 0.000 0.951 18 R CB -0.652 29.301 30.300 -0.579 0.000 0.851 18 R HN 0.486 nan 8.270 nan 0.000 0.434 19 L N 1.475 122.774 121.223 0.126 0.000 2.017 19 L HA -0.176 4.164 4.340 0.000 0.000 0.208 19 L C 1.389 178.349 176.870 0.149 0.000 1.073 19 L CA 1.969 56.892 54.840 0.139 0.000 0.745 19 L CB -0.637 41.459 42.059 0.062 0.000 0.894 19 L HN 0.043 nan 8.230 nan 0.000 0.432 20 D N -1.916 118.557 120.400 0.122 0.000 2.123 20 D HA -0.241 4.399 4.640 0.000 0.000 0.196 20 D C 2.155 178.556 176.300 0.170 0.000 0.992 20 D CA 1.168 55.230 54.000 0.104 0.000 0.833 20 D CB 0.006 40.841 40.800 0.058 0.000 0.954 20 D HN 0.431 nan 8.370 nan 0.000 0.455 21 H N 0.139 119.285 119.070 0.127 0.000 2.319 21 H HA -0.089 4.467 4.556 0.000 0.000 0.299 21 H C 2.013 177.423 175.328 0.136 0.000 1.092 21 H CA 0.950 57.091 56.048 0.154 0.000 1.302 21 H CB -0.265 29.656 29.762 0.266 0.000 1.373 21 H HN 0.155 nan 8.280 nan 0.000 0.497 22 I N 0.190 120.952 120.570 0.320 0.000 2.361 22 I HA -0.147 4.023 4.170 0.000 0.000 0.251 22 I C 2.716 178.915 176.117 0.136 0.000 1.133 22 I CA 1.210 62.613 61.300 0.172 0.000 1.413 22 I CB -1.653 36.456 38.000 0.182 0.000 1.073 22 I HN 0.287 nan 8.210 nan 0.000 0.424 23 G N -0.240 108.642 108.800 0.137 0.000 2.408 23 G HA2 -0.277 3.683 3.960 0.000 0.000 0.217 23 G HA3 -0.277 3.683 3.960 0.000 0.000 0.217 23 G C 1.650 176.600 174.900 0.084 0.000 1.150 23 G CA 0.514 45.669 45.100 0.091 0.000 0.776 23 G HN 0.320 nan 8.290 nan 0.000 0.542 24 Q N -0.710 119.152 119.800 0.102 0.000 2.020 24 Q HA 0.090 4.430 4.340 0.000 0.000 0.198 24 Q C 2.421 178.471 176.000 0.084 0.000 0.974 24 Q CA 0.662 56.514 55.803 0.082 0.000 0.829 24 Q CB -0.463 28.324 28.738 0.081 0.000 0.894 24 Q HN 0.327 nan 8.270 nan 0.000 0.433 25 L N -0.185 121.110 121.223 0.119 0.000 2.081 25 L HA -0.164 4.176 4.340 0.000 0.000 0.212 25 L C 1.601 178.504 176.870 0.056 0.000 1.080 25 L CA 1.811 56.708 54.840 0.094 0.000 0.754 25 L CB -0.281 41.839 42.059 0.101 0.000 0.893 25 L HN 0.310 nan 8.230 nan 0.000 0.433 26 L N -1.763 119.494 121.223 0.056 0.000 2.513 26 L HA 0.296 4.636 4.340 0.000 0.000 0.222 26 L C 1.358 178.251 176.870 0.039 0.000 1.096 26 L CA 0.507 55.371 54.840 0.040 0.000 0.857 26 L CB -0.205 41.878 42.059 0.040 0.000 1.026 26 L HN 0.430 nan 8.230 nan 0.000 0.469 27 G N 1.179 110.006 108.800 0.045 0.000 2.171 27 G HA2 -0.240 3.720 3.960 0.000 0.000 0.238 27 G HA3 -0.240 3.720 3.960 0.000 0.000 0.238 27 G C 0.099 175.023 174.900 0.038 0.000 1.039 27 G CA -0.285 44.839 45.100 0.039 0.000 0.759 27 G HN 0.160 nan 8.290 nan 0.000 0.501 28 L N 1.012 122.261 121.223 0.042 0.000 2.452 28 L HA 0.454 4.794 4.340 0.000 0.000 0.267 28 L C 1.584 178.479 176.870 0.041 0.000 1.188 28 L CA 0.129 54.991 54.840 0.037 0.000 0.821 28 L CB 0.786 42.865 42.059 0.034 0.000 1.102 28 L HN 0.512 nan 8.230 nan 0.000 0.470 29 S N -0.453 115.271 115.700 0.039 0.000 2.645 29 S HA 0.045 4.515 4.470 0.000 0.000 0.266 29 S C 1.023 175.664 174.600 0.069 0.000 1.258 29 S CA -0.546 57.689 58.200 0.059 0.000 0.990 29 S CB 0.841 64.073 63.200 0.054 0.000 0.967 29 S HN 0.734 nan 8.310 nan 0.000 0.556 30 H N 0.787 119.864 119.070 0.011 0.000 2.387 30 H HA -0.123 4.433 4.556 0.000 0.000 0.299 30 H C 1.003 176.334 175.328 0.005 0.000 1.090 30 H CA 2.129 58.182 56.048 0.008 0.000 1.332 30 H CB -0.305 29.461 29.762 0.006 0.000 1.386 30 H HN 0.733 nan 8.280 nan 0.000 0.516 31 D N 0.438 120.883 120.400 0.075 0.000 2.117 31 D HA -0.133 4.507 4.640 0.000 0.000 0.197 31 D C 1.644 177.920 176.300 -0.040 0.000 0.987 31 D CA 0.977 54.990 54.000 0.021 0.000 0.829 31 D CB -0.058 40.771 40.800 0.049 0.000 0.961 31 D HN 0.463 nan 8.370 nan 0.000 0.460 32 D N 0.424 120.809 120.400 -0.025 0.000 2.117 32 D HA -0.088 4.552 4.640 0.000 0.000 0.198 32 D C 2.311 178.572 176.300 -0.066 0.000 0.982 32 D CA 0.351 54.331 54.000 -0.032 0.000 0.828 32 D CB -0.114 40.683 40.800 -0.006 0.000 0.967 32 D HN 0.043 nan 8.370 nan 0.000 0.464 33 V N 0.818 120.678 119.914 -0.090 0.000 2.515 33 V HA -0.177 3.943 4.120 0.000 0.000 0.250 33 V C 2.408 178.409 176.094 -0.155 0.000 1.058 33 V CA 1.342 63.577 62.300 -0.108 0.000 1.064 33 V CB -0.370 31.387 31.823 -0.111 0.000 0.675 33 V HN 0.122 nan 8.190 nan 0.000 0.461 34 S N -0.026 115.542 115.700 -0.220 0.000 2.419 34 S HA -0.084 4.386 4.470 0.000 0.000 0.233 34 S C 1.828 176.359 174.600 -0.116 0.000 1.016 34 S CA 1.208 59.290 58.200 -0.198 0.000 0.974 34 S CB -0.296 62.792 63.200 -0.186 0.000 0.786 34 S HN 0.496 nan 8.310 nan 0.000 0.492 35 L N 0.256 121.419 121.223 -0.102 0.000 2.201 35 L HA 0.015 4.355 4.340 0.000 0.000 0.212 35 L C 1.684 178.484 176.870 -0.116 0.000 1.105 35 L CA 0.982 55.768 54.840 -0.090 0.000 0.775 35 L CB -0.227 41.784 42.059 -0.080 0.000 0.913 35 L HN 0.308 nan 8.230 nan 0.000 0.440 36 L N -1.562 119.585 121.223 -0.127 0.000 2.664 36 L HA 0.191 4.531 4.340 0.000 0.000 0.233 36 L C 2.307 179.126 176.870 -0.085 0.000 1.113 36 L CA 0.050 54.806 54.840 -0.140 0.000 0.896 36 L CB 0.046 42.002 42.059 -0.171 0.000 1.163 36 L HN 0.065 nan 8.230 nan 0.000 0.497 37 A N -0.131 122.642 122.820 -0.079 0.000 2.123 37 A HA 0.083 4.403 4.320 0.000 0.000 0.214 37 A C 0.381 177.935 177.584 -0.050 0.000 1.152 37 A CA 0.581 52.582 52.037 -0.060 0.000 0.728 37 A CB -0.269 18.687 19.000 -0.073 0.000 0.814 37 A HN 0.432 nan 8.150 nan 0.000 0.464 38 N N -1.489 117.179 118.700 -0.053 0.000 2.229 38 N HA 0.583 5.323 4.740 0.000 0.000 0.298 38 N C -0.468 175.019 175.510 -0.039 0.000 1.114 38 N CA -0.139 52.887 53.050 -0.039 0.000 0.776 38 N CB 1.792 40.259 38.487 -0.033 0.000 1.501 38 N HN 0.239 nan 8.380 nan 0.000 0.474 39 A N 0.365 123.167 122.820 -0.031 0.000 2.366 39 A HA 0.575 4.895 4.320 0.000 0.000 0.250 39 A C 1.276 178.845 177.584 -0.025 0.000 1.099 39 A CA 0.511 52.532 52.037 -0.028 0.000 0.794 39 A CB -0.589 18.395 19.000 -0.026 0.000 1.056 39 A HN 1.134 nan 8.150 nan 0.000 0.499 40 G N -1.553 107.234 108.800 -0.021 0.000 2.149 40 G HA2 0.114 4.074 3.960 0.000 0.000 0.235 40 G HA3 0.114 4.074 3.960 0.000 0.000 0.235 40 G C 0.865 175.746 174.900 -0.032 0.000 1.018 40 G CA 0.858 45.944 45.100 -0.023 0.000 0.728 40 G HN 1.944 nan 8.290 nan 0.000 0.508 41 A N -0.849 121.953 122.820 -0.030 0.000 2.067 41 A HA 0.333 4.653 4.320 0.000 0.000 0.219 41 A C 1.402 178.934 177.584 -0.087 0.000 1.158 41 A CA 1.286 53.300 52.037 -0.039 0.000 0.661 41 A CB 0.109 19.100 19.000 -0.014 0.000 0.801 41 A HN 1.048 nan 8.150 nan 0.000 0.452 42 L N 1.428 122.583 121.223 -0.114 0.000 2.314 42 L HA 0.313 4.653 4.340 0.000 0.000 0.275 42 L C -2.680 174.119 176.870 -0.118 0.000 1.068 42 L CA -1.905 52.803 54.840 -0.220 0.000 0.894 42 L CB 0.940 42.825 42.059 -0.290 0.000 1.275 42 L HN 0.033 nan 8.230 nan 0.000 0.432 43 P HA -0.024 nan 4.420 nan 0.000 0.263 43 P C 1.055 178.326 177.300 -0.047 0.000 1.175 43 P CA 0.009 63.075 63.100 -0.057 0.000 0.761 43 P CB 0.621 32.291 31.700 -0.051 0.000 0.794 44 M N 2.525 122.109 119.600 -0.028 0.000 2.108 44 M HA -0.170 4.310 4.480 0.000 0.000 0.261 44 M C 1.559 177.850 176.300 -0.015 0.000 1.066 44 M CA 1.897 57.188 55.300 -0.015 0.000 1.107 44 M CB -1.229 31.367 32.600 -0.007 0.000 1.356 44 M HN 0.510 nan 8.290 nan 0.000 0.406 45 D N -0.552 119.838 120.400 -0.017 0.000 2.310 45 D HA -0.140 4.500 4.640 0.000 0.000 0.212 45 D C 1.780 178.070 176.300 -0.018 0.000 0.965 45 D CA 0.796 54.788 54.000 -0.014 0.000 0.879 45 D CB -0.040 40.753 40.800 -0.012 0.000 0.921 45 D HN 0.275 nan 8.370 nan 0.000 0.510 46 I N 1.784 122.335 120.570 -0.030 0.000 2.296 46 I HA -0.097 4.073 4.170 0.000 0.000 0.242 46 I C 2.939 179.039 176.117 -0.029 0.000 1.087 46 I CA 0.833 62.111 61.300 -0.037 0.000 1.393 46 I CB -1.262 36.698 38.000 -0.067 0.000 1.093 46 I HN 0.005 nan 8.210 nan 0.000 0.421 47 A N 1.256 124.055 122.820 -0.034 0.000 1.892 47 A HA -0.311 4.009 4.320 0.000 0.000 0.218 47 A C 2.099 179.685 177.584 0.003 0.000 1.188 47 A CA 2.551 54.581 52.037 -0.011 0.000 0.631 47 A CB -1.144 17.853 19.000 -0.004 0.000 0.822 47 A HN 0.490 nan 8.150 nan 0.000 0.447 48 N N -0.169 118.531 118.700 0.000 0.000 2.364 48 N HA -0.049 4.691 4.740 0.000 0.000 0.183 48 N C 1.477 176.988 175.510 0.003 0.000 1.022 48 N CA 1.607 54.659 53.050 0.004 0.000 0.883 48 N CB -0.399 38.089 38.487 0.002 0.000 0.965 48 N HN 0.360 nan 8.380 nan 0.000 0.438 49 G N -0.943 107.857 108.800 -0.000 0.000 2.744 49 G HA2 0.020 3.980 3.960 0.000 0.000 0.211 49 G HA3 0.020 3.980 3.960 0.000 0.000 0.211 49 G C 1.429 176.331 174.900 0.003 0.000 1.146 49 G CA -0.059 45.041 45.100 -0.000 0.000 0.787 49 G HN 0.230 nan 8.290 nan 0.000 0.534 50 M N 0.204 119.808 119.600 0.007 0.000 2.064 50 M HA 0.205 4.685 4.480 0.000 0.000 0.260 50 M C 1.344 177.650 176.300 0.011 0.000 1.073 50 M CA 1.330 56.639 55.300 0.014 0.000 1.124 50 M CB -0.141 32.476 32.600 0.028 0.000 1.326 50 M HN 0.317 nan 8.290 nan 0.000 0.410 51 I N -2.939 117.639 120.570 0.013 0.000 3.294 51 I HA 0.537 4.707 4.170 0.000 0.000 0.311 51 I C -1.078 175.043 176.117 0.006 0.000 1.111 51 I CA -1.218 60.086 61.300 0.007 0.000 0.976 51 I CB 1.609 39.615 38.000 0.011 0.000 1.260 51 I HN -0.112 nan 8.210 nan 0.000 0.474 52 E N 0.853 121.054 120.200 0.002 0.000 2.280 52 E HA 0.363 4.713 4.350 0.000 0.000 0.264 52 E C -0.702 175.902 176.600 0.006 0.000 1.064 52 E CA -0.430 55.971 56.400 0.002 0.000 0.900 52 E CB 0.272 29.971 29.700 -0.002 0.000 1.123 52 E HN 0.639 nan 8.360 nan 0.000 0.418 53 N N -0.854 117.850 118.700 0.006 0.000 2.721 53 N HA -0.154 4.586 4.740 0.000 0.000 0.249 53 N C -1.069 174.449 175.510 0.014 0.000 1.072 53 N CA 0.428 53.483 53.050 0.009 0.000 0.710 53 N CB -1.707 36.784 38.487 0.007 0.000 0.993 53 N HN 0.192 nan 8.380 nan 0.000 0.547 54 V N 1.237 121.161 119.914 0.016 0.000 2.637 54 V HA 0.125 4.245 4.120 0.000 0.000 0.296 54 V C 1.867 177.975 176.094 0.023 0.000 1.046 54 V CA 0.493 62.806 62.300 0.022 0.000 1.066 54 V CB 0.970 32.806 31.823 0.022 0.000 0.968 54 V HN 0.412 nan 8.190 nan 0.000 0.483 55 I N 1.005 121.593 120.570 0.031 0.000 4.310 55 I HA 0.740 4.910 4.170 0.000 0.000 0.328 55 I C 0.479 176.617 176.117 0.035 0.000 1.406 55 I CA 0.262 61.579 61.300 0.029 0.000 1.174 55 I CB 0.692 38.709 38.000 0.029 0.000 1.279 55 I HN 0.718 nan 8.210 nan 0.000 0.471 56 G N 1.401 110.227 108.800 0.044 0.000 2.367 56 G HA2 0.385 4.345 3.960 0.000 0.000 0.272 56 G HA3 0.385 4.345 3.960 0.000 0.000 0.272 56 G C -0.952 173.991 174.900 0.070 0.000 1.271 56 G CA 0.130 45.260 45.100 0.050 0.000 0.893 56 G HN 0.293 nan 8.290 nan 0.000 0.485 57 T N -2.383 112.220 114.554 0.082 0.000 2.907 57 T HA 0.787 5.137 4.350 0.000 0.000 0.290 57 T C -1.400 173.409 174.700 0.182 0.000 1.066 57 T CA -0.713 61.457 62.100 0.118 0.000 1.012 57 T CB 2.490 71.404 68.868 0.077 0.000 1.184 57 T HN 1.384 nan 8.240 nan 0.000 0.522 58 F N 0.347 120.324 119.950 0.045 0.000 2.557 58 F HA 0.573 5.100 4.527 0.000 0.000 0.316 58 F C -0.670 175.158 175.800 0.047 0.000 1.141 58 F CA -0.626 57.399 58.000 0.041 0.000 0.922 58 F CB 1.747 40.774 39.000 0.044 0.000 1.194 58 F HN 0.745 nan 8.300 nan 0.000 0.443 59 E N 5.587 125.630 120.200 -0.262 0.000 2.222 59 E HA 0.694 5.044 4.350 0.000 0.000 0.272 59 E C -1.288 175.250 176.600 -0.102 0.000 0.982 59 E CA -0.851 55.491 56.400 -0.097 0.000 0.842 59 E CB 2.550 32.185 29.700 -0.109 0.000 1.144 59 E HN 0.548 nan 8.360 nan 0.000 0.397 60 L N 1.853 123.100 121.223 0.041 0.000 2.409 60 L HA 0.463 4.803 4.340 0.000 0.000 0.262 60 L C -2.375 174.527 176.870 0.052 0.000 0.992 60 L CA -2.243 52.630 54.840 0.054 0.000 0.817 60 L CB 2.123 44.241 42.059 0.097 0.000 1.350 60 L HN 0.339 nan 8.230 nan 0.000 0.411 61 P HA -0.002 nan 4.420 nan 0.000 0.266 61 P C -1.644 175.716 177.300 0.099 0.000 1.195 61 P CA 0.282 63.416 63.100 0.055 0.000 0.768 61 P CB 0.159 31.873 31.700 0.023 0.000 0.838 62 Y N 2.385 122.681 120.300 -0.008 0.000 2.334 62 Y HA 0.585 5.135 4.550 0.000 0.000 0.336 62 Y C -0.397 175.510 175.900 0.012 0.000 0.960 62 Y CA -0.486 57.612 58.100 -0.004 0.000 1.164 62 Y CB 0.690 39.149 38.460 -0.001 0.000 1.155 62 Y HN 0.499 nan 8.280 nan 0.000 0.478 63 A N 4.299 127.028 122.820 -0.151 0.000 2.387 63 A HA 0.908 5.228 4.320 0.000 0.000 0.298 63 A C -1.741 175.777 177.584 -0.111 0.000 1.165 63 A CA -0.792 51.222 52.037 -0.038 0.000 0.814 63 A CB 1.543 20.540 19.000 -0.005 0.000 1.357 63 A HN 0.493 nan 8.150 nan 0.000 0.443 64 V N 0.391 120.345 119.914 0.067 0.000 2.525 64 V HA 0.619 4.739 4.120 0.000 0.000 0.299 64 V C 0.315 176.454 176.094 0.075 0.000 1.034 64 V CA -0.379 61.943 62.300 0.036 0.000 0.863 64 V CB 1.249 33.128 31.823 0.093 0.000 0.999 64 V HN 1.318 nan 8.190 nan 0.000 0.423 65 A N 3.885 126.720 122.820 0.024 0.000 2.354 65 A HA 0.793 5.113 4.320 0.000 0.000 0.269 65 A C 0.523 178.184 177.584 0.129 0.000 1.109 65 A CA -0.046 52.063 52.037 0.121 0.000 0.800 65 A CB 0.641 19.746 19.000 0.174 0.000 1.045 65 A HN 1.101 nan 8.150 nan 0.000 0.489 66 S N 1.675 117.448 115.700 0.121 0.000 2.722 66 S HA 0.569 5.039 4.470 0.000 0.000 0.292 66 S C 0.510 175.148 174.600 0.062 0.000 1.135 66 S CA -0.282 57.931 58.200 0.021 0.000 1.003 66 S CB 1.030 64.178 63.200 -0.086 0.000 1.067 66 S HN 0.845 nan 8.310 nan 0.000 0.546 67 N N -1.451 117.249 118.700 0.000 0.000 2.967 67 N HA -0.170 4.570 4.740 0.000 0.000 0.218 67 N C -0.688 174.799 175.510 -0.037 0.000 0.870 67 N CA 1.120 54.145 53.050 -0.043 0.000 1.030 67 N CB -1.656 36.770 38.487 -0.101 0.000 1.027 67 N HN 0.629 nan 8.380 nan 0.000 0.603 68 F N 1.794 121.771 119.950 0.045 0.000 2.602 68 F HA 0.090 4.617 4.527 0.000 0.000 0.367 68 F C 1.253 177.110 175.800 0.094 0.000 1.126 68 F CA 0.947 59.007 58.000 0.100 0.000 1.321 68 F CB 0.395 39.395 39.000 -0.000 0.000 1.094 68 F HN -0.010 nan 8.300 nan 0.000 0.594 69 Q N 3.927 123.930 119.800 0.339 0.000 2.269 69 Q HA 0.401 4.741 4.340 0.000 0.000 0.263 69 Q C -1.764 174.406 176.000 0.284 0.000 0.983 69 Q CA -0.622 55.313 55.803 0.220 0.000 0.777 69 Q CB 1.148 29.951 28.738 0.110 0.000 1.273 69 Q HN 0.428 nan 8.270 nan 0.000 0.440 70 I N 4.250 124.929 120.570 0.183 0.000 2.355 70 I HA 0.260 4.430 4.170 0.000 0.000 0.288 70 I C -0.107 176.066 176.117 0.094 0.000 0.999 70 I CA -0.448 60.941 61.300 0.149 0.000 1.163 70 I CB 1.121 39.171 38.000 0.083 0.000 1.316 70 I HN 0.809 nan 8.210 nan 0.000 0.454 71 N N 5.484 124.239 118.700 0.091 0.000 2.714 71 N HA -0.223 4.517 4.740 0.000 0.000 0.252 71 N C 1.187 176.721 175.510 0.040 0.000 1.014 71 N CA 1.249 54.331 53.050 0.053 0.000 0.735 71 N CB -0.883 37.626 38.487 0.037 0.000 0.924 71 N HN 1.129 nan 8.380 nan 0.000 0.540 72 G N -1.458 107.368 108.800 0.044 0.000 2.225 72 G HA2 -0.367 3.593 3.960 0.000 0.000 0.254 72 G HA3 -0.367 3.593 3.960 0.000 0.000 0.254 72 G C 0.098 175.016 174.900 0.031 0.000 0.988 72 G CA 0.628 45.745 45.100 0.028 0.000 0.625 72 G HN 0.598 nan 8.290 nan 0.000 0.527 73 R N 0.821 121.346 120.500 0.041 0.000 2.514 73 R HA 0.554 4.894 4.340 0.000 0.000 0.301 73 R C -1.117 175.213 176.300 0.051 0.000 0.962 73 R CA -0.900 55.222 56.100 0.036 0.000 0.882 73 R CB 1.069 31.386 30.300 0.028 0.000 1.143 73 R HN 0.146 nan 8.270 nan 0.000 0.452 74 D N 1.303 121.728 120.400 0.042 0.000 2.414 74 D HA 0.263 4.903 4.640 0.000 0.000 0.242 74 D C -0.572 175.755 176.300 0.045 0.000 1.129 74 D CA 0.292 54.322 54.000 0.050 0.000 0.885 74 D CB 1.006 41.823 40.800 0.027 0.000 1.198 74 D HN 0.080 nan 8.370 nan 0.000 0.437 75 V N 1.607 121.560 119.914 0.066 0.000 2.888 75 V HA 0.365 4.485 4.120 0.000 0.000 0.309 75 V C -0.362 175.751 176.094 0.031 0.000 1.114 75 V CA -0.988 61.334 62.300 0.035 0.000 0.940 75 V CB 1.671 33.507 31.823 0.021 0.000 1.021 75 V HN 0.345 nan 8.190 nan 0.000 0.426 76 L N 3.312 124.525 121.223 -0.016 0.000 2.307 76 L HA 0.696 5.036 4.340 0.000 0.000 0.282 76 L C -0.715 176.110 176.870 -0.076 0.000 1.051 76 L CA -0.813 54.002 54.840 -0.041 0.000 0.804 76 L CB 1.895 43.917 42.059 -0.062 0.000 1.197 76 L HN 0.450 nan 8.230 nan 0.000 0.431 77 V N 4.040 123.886 119.914 -0.113 0.000 2.350 77 V HA 0.346 4.466 4.120 0.000 0.000 0.285 77 V C -2.128 173.850 176.094 -0.194 0.000 1.014 77 V CA -1.628 60.552 62.300 -0.200 0.000 0.831 77 V CB 1.428 33.017 31.823 -0.391 0.000 1.000 77 V HN 0.596 nan 8.190 nan 0.000 0.433 78 P HA 0.493 nan 4.420 nan 0.000 0.279 78 P C -1.190 175.883 177.300 -0.378 0.000 1.239 78 P CA -0.254 62.627 63.100 -0.365 0.000 0.789 78 P CB 1.594 33.075 31.700 -0.365 0.000 0.933 79 L N 2.133 123.089 121.223 -0.444 0.000 2.455 79 L HA 0.499 4.839 4.340 0.000 0.000 0.264 79 L C -0.663 176.030 176.870 -0.295 0.000 0.968 79 L CA -1.114 53.545 54.840 -0.300 0.000 0.827 79 L CB 2.582 44.524 42.059 -0.194 0.000 1.317 79 L HN 0.043 nan 8.230 nan 0.000 0.407 80 V N 3.373 123.166 119.914 -0.202 0.000 2.376 80 V HA 0.743 4.863 4.120 0.000 0.000 0.287 80 V C -0.463 175.564 176.094 -0.110 0.000 1.015 80 V CA -0.525 61.702 62.300 -0.121 0.000 0.834 80 V CB 2.103 33.889 31.823 -0.062 0.000 1.001 80 V HN 0.521 nan 8.190 nan 0.000 0.428 81 V N 4.071 123.938 119.914 -0.079 0.000 3.264 81 V HA 0.530 4.650 4.120 0.000 0.000 0.294 81 V C 0.043 176.114 176.094 -0.039 0.000 1.429 81 V CA -0.268 61.983 62.300 -0.082 0.000 1.053 81 V CB 2.722 34.491 31.823 -0.090 0.000 1.128 81 V HN 0.881 nan 8.190 nan 0.000 0.452 82 E N 1.766 121.946 120.200 -0.032 0.000 2.460 82 E HA 0.136 4.486 4.350 0.000 0.000 0.200 82 E C 0.384 176.980 176.600 -0.006 0.000 1.011 82 E CA 0.148 56.545 56.400 -0.004 0.000 0.912 82 E CB 0.409 30.121 29.700 0.020 0.000 0.953 82 E HN 0.738 nan 8.360 nan 0.000 0.494 83 E N 2.933 123.123 120.200 -0.016 0.000 2.259 83 E HA 0.237 4.587 4.350 0.000 0.000 0.281 83 E C -2.018 174.580 176.600 -0.004 0.000 1.027 83 E CA -2.263 54.132 56.400 -0.008 0.000 0.838 83 E CB 1.022 30.715 29.700 -0.011 0.000 1.066 83 E HN 0.023 nan 8.360 nan 0.000 0.401 84 P HA 0.112 nan 4.420 nan 0.000 0.276 84 P C -0.316 176.990 177.300 0.011 0.000 1.261 84 P CA -0.201 62.902 63.100 0.006 0.000 0.800 84 P CB 1.198 32.901 31.700 0.005 0.000 1.066 85 S N -1.531 114.179 115.700 0.016 0.000 1.831 85 S HA -0.201 4.269 4.470 0.000 0.000 0.238 85 S C 1.454 176.076 174.600 0.036 0.000 0.971 85 S CA 1.086 59.301 58.200 0.025 0.000 1.450 85 S CB -2.137 61.077 63.200 0.023 0.000 1.824 85 S HN 0.570 nan 8.310 nan 0.000 0.543 86 I N 1.631 122.217 120.570 0.027 0.000 2.091 86 I HA -0.236 3.934 4.170 0.000 0.000 0.239 86 I C 2.277 178.424 176.117 0.050 0.000 1.061 86 I CA 2.134 63.451 61.300 0.030 0.000 1.317 86 I CB -0.611 37.392 38.000 0.005 0.000 1.031 86 I HN 0.313 nan 8.210 nan 0.000 0.401 87 V N 1.089 121.028 119.914 0.043 0.000 2.332 87 V HA -0.314 3.806 4.120 0.000 0.000 0.248 87 V C 2.704 178.860 176.094 0.103 0.000 1.055 87 V CA 2.082 64.422 62.300 0.066 0.000 1.038 87 V CB -1.146 30.707 31.823 0.051 0.000 0.651 87 V HN 0.529 nan 8.190 nan 0.000 0.450 88 A N 0.018 122.889 122.820 0.086 0.000 1.873 88 A HA -0.086 4.234 4.320 0.000 0.000 0.215 88 A C 2.454 180.118 177.584 0.133 0.000 1.186 88 A CA 2.074 54.168 52.037 0.095 0.000 0.616 88 A CB -0.893 18.141 19.000 0.057 0.000 0.823 88 A HN 0.569 nan 8.150 nan 0.000 0.442 89 A N -0.086 122.807 122.820 0.123 0.000 1.908 89 A HA 0.102 4.422 4.320 0.000 0.000 0.218 89 A C 2.517 180.197 177.584 0.161 0.000 1.181 89 A CA 2.335 54.462 52.037 0.151 0.000 0.627 89 A CB -1.070 17.993 19.000 0.105 0.000 0.818 89 A HN 1.090 nan 8.150 nan 0.000 0.445 90 A N -0.703 122.218 122.820 0.168 0.000 1.902 90 A HA -0.063 4.257 4.320 0.000 0.000 0.217 90 A C 2.456 180.158 177.584 0.197 0.000 1.181 90 A CA 2.097 54.281 52.037 0.246 0.000 0.623 90 A CB -0.865 18.316 19.000 0.300 0.000 0.818 90 A HN 0.461 nan 8.150 nan 0.000 0.443 91 S N -1.646 114.169 115.700 0.192 0.000 2.368 91 S HA -0.134 4.336 4.470 0.000 0.000 0.224 91 S C 1.884 176.526 174.600 0.070 0.000 1.029 91 S CA 1.384 59.652 58.200 0.112 0.000 0.988 91 S CB -0.519 62.768 63.200 0.146 0.000 0.838 91 S HN 0.679 nan 8.310 nan 0.000 0.462 92 Y N 2.321 122.613 120.300 -0.013 0.000 2.200 92 Y HA -0.041 4.509 4.550 0.000 0.000 0.290 92 Y C 2.078 177.946 175.900 -0.053 0.000 1.137 92 Y CA 1.189 59.272 58.100 -0.028 0.000 1.163 92 Y CB -0.453 38.003 38.460 -0.007 0.000 0.988 92 Y HN 0.127 nan 8.280 nan 0.000 0.518 93 M N -0.228 119.260 119.600 -0.187 0.000 2.229 93 M HA -0.049 4.431 4.480 0.000 0.000 0.264 93 M C 2.418 178.582 176.300 -0.227 0.000 1.063 93 M CA 1.372 56.512 55.300 -0.267 0.000 1.114 93 M CB -1.786 30.772 32.600 -0.071 0.000 1.387 93 M HN 0.397 nan 8.290 nan 0.000 0.420 94 A N 0.539 123.200 122.820 -0.266 0.000 1.933 94 A HA -0.196 4.124 4.320 0.000 0.000 0.218 94 A C 2.360 179.765 177.584 -0.299 0.000 1.175 94 A CA 1.938 53.731 52.037 -0.408 0.000 0.628 94 A CB -0.633 17.662 19.000 -1.175 0.000 0.814 94 A HN 0.496 nan 8.150 nan 0.000 0.444 95 K N -0.226 120.039 120.400 -0.225 0.000 2.026 95 K HA -0.075 4.245 4.320 0.000 0.000 0.208 95 K C 1.836 178.325 176.600 -0.185 0.000 1.048 95 K CA 1.458 57.658 56.287 -0.144 0.000 0.929 95 K CB -0.315 32.172 32.500 -0.022 0.000 0.713 95 K HN 0.485 nan 8.250 nan 0.000 0.439 96 L N 0.331 121.388 121.223 -0.277 0.000 2.141 96 L HA -0.122 4.218 4.340 0.000 0.000 0.209 96 L C 2.575 179.284 176.870 -0.269 0.000 1.094 96 L CA 0.995 55.670 54.840 -0.275 0.000 0.763 96 L CB -0.507 41.331 42.059 -0.368 0.000 0.908 96 L HN 0.288 nan 8.230 nan 0.000 0.437 97 A N 0.393 123.008 122.820 -0.342 0.000 1.969 97 A HA -0.185 4.135 4.320 0.000 0.000 0.218 97 A C 2.360 179.740 177.584 -0.340 0.000 1.169 97 A CA 1.210 52.971 52.037 -0.460 0.000 0.635 97 A CB -0.395 18.053 19.000 -0.921 0.000 0.810 97 A HN 0.339 nan 8.150 nan 0.000 0.445 98 R N -0.253 120.100 120.500 -0.244 0.000 2.105 98 R HA -0.118 4.222 4.340 0.000 0.000 0.239 98 R C 2.378 178.602 176.300 -0.127 0.000 1.135 98 R CA 1.231 57.239 56.100 -0.153 0.000 0.967 98 R CB -0.564 29.674 30.300 -0.103 0.000 0.861 98 R HN 0.490 nan 8.270 nan 0.000 0.442 99 A N 1.701 124.442 122.820 -0.131 0.000 2.024 99 A HA -0.139 4.181 4.320 0.000 0.000 0.220 99 A C 1.186 178.704 177.584 -0.110 0.000 1.164 99 A CA 1.410 53.384 52.037 -0.107 0.000 0.643 99 A CB -0.197 18.738 19.000 -0.108 0.000 0.806 99 A HN 0.318 nan 8.150 nan 0.000 0.451 100 N N -1.317 117.298 118.700 -0.142 0.000 2.275 100 N HA 0.290 5.030 4.740 0.000 0.000 0.236 100 N C 0.819 176.262 175.510 -0.112 0.000 1.154 100 N CA 0.808 53.782 53.050 -0.127 0.000 0.866 100 N CB 0.921 39.312 38.487 -0.160 0.000 1.093 100 N HN 0.602 nan 8.380 nan 0.000 0.515 101 G N -0.001 108.735 108.800 -0.106 0.000 2.179 101 G HA2 -0.121 3.839 3.960 0.000 0.000 0.220 101 G HA3 -0.121 3.839 3.960 0.000 0.000 0.220 101 G C 0.596 175.436 174.900 -0.099 0.000 0.990 101 G CA 0.173 45.224 45.100 -0.082 0.000 0.646 101 G HN 0.746 nan 8.290 nan 0.000 0.517 102 G N -0.719 107.971 108.800 -0.183 0.000 2.562 102 G HA2 0.096 4.056 3.960 0.000 0.000 0.250 102 G HA3 0.096 4.056 3.960 0.000 0.000 0.250 102 G C -0.096 174.610 174.900 -0.323 0.000 1.269 102 G CA 0.059 45.020 45.100 -0.233 0.000 0.919 102 G HN 1.256 nan 8.290 nan 0.000 0.574 103 F N 1.011 120.962 119.950 0.001 0.000 2.404 103 F HA 0.605 5.132 4.527 0.000 0.000 0.339 103 F C 0.990 176.795 175.800 0.009 0.000 1.105 103 F CA -0.190 57.819 58.000 0.016 0.000 1.087 103 F CB 2.270 41.307 39.000 0.062 0.000 1.143 103 F HN 0.374 nan 8.300 nan 0.000 0.491 104 T N 1.696 116.347 114.554 0.162 0.000 2.758 104 T HA 0.520 4.870 4.350 0.000 0.000 0.285 104 T C 0.016 174.765 174.700 0.082 0.000 0.981 104 T CA -0.690 61.463 62.100 0.087 0.000 0.965 104 T CB 0.934 69.823 68.868 0.035 0.000 0.927 104 T HN 0.745 nan 8.240 nan 0.000 0.448 105 T N -0.168 114.422 114.554 0.059 0.000 2.907 105 T HA 0.908 5.258 4.350 0.000 0.000 0.290 105 T C -0.404 174.301 174.700 0.008 0.000 1.066 105 T CA -0.786 61.331 62.100 0.029 0.000 1.012 105 T CB 1.951 70.831 68.868 0.019 0.000 1.184 105 T HN 0.722 nan 8.240 nan 0.000 0.522 106 S N -0.389 115.306 115.700 -0.008 0.000 2.627 106 S HA 0.784 5.254 4.470 0.000 0.000 0.268 106 S C -1.108 173.477 174.600 -0.026 0.000 1.130 106 S CA -0.296 57.896 58.200 -0.014 0.000 0.819 106 S CB 1.014 64.208 63.200 -0.011 0.000 1.100 106 S HN 2.096 nan 8.310 nan 0.000 0.465 107 S N 0.128 115.811 115.700 -0.028 0.000 2.587 107 S HA 0.810 5.280 4.470 0.000 0.000 0.269 107 S C -0.277 174.301 174.600 -0.035 0.000 1.154 107 S CA -0.228 57.949 58.200 -0.039 0.000 0.824 107 S CB 0.806 63.978 63.200 -0.046 0.000 1.118 107 S HN 2.014 nan 8.310 nan 0.000 0.462 108 S N 1.123 116.797 115.700 -0.043 0.000 2.661 108 S HA 0.804 5.274 4.470 0.000 0.000 0.265 108 S C 0.629 175.204 174.600 -0.041 0.000 1.225 108 S CA -0.393 57.784 58.200 -0.038 0.000 0.986 108 S CB 0.182 63.356 63.200 -0.043 0.000 1.008 108 S HN 1.756 nan 8.310 nan 0.000 0.565 109 A N 1.563 124.361 122.820 -0.038 0.000 2.425 109 A HA 0.463 4.783 4.320 0.000 0.000 0.242 109 A C -2.057 175.497 177.584 -0.050 0.000 1.077 109 A CA -1.691 50.323 52.037 -0.038 0.000 0.781 109 A CB -0.653 18.327 19.000 -0.032 0.000 1.020 109 A HN 0.738 nan 8.150 nan 0.000 0.494 110 P HA 0.121 nan 4.420 nan 0.000 0.244 110 P C -0.965 176.295 177.300 -0.066 0.000 1.723 110 P CA 0.575 63.641 63.100 -0.056 0.000 1.110 110 P CB -0.465 31.208 31.700 -0.045 0.000 1.972 111 L N 3.398 124.570 121.223 -0.086 0.000 2.275 111 L HA 0.486 4.826 4.340 0.000 0.000 0.288 111 L C 0.737 177.506 176.870 -0.169 0.000 1.046 111 L CA -0.435 54.337 54.840 -0.114 0.000 0.805 111 L CB 1.004 42.993 42.059 -0.116 0.000 1.193 111 L HN 0.099 nan 8.230 nan 0.000 0.426 112 M N 2.266 121.768 119.600 -0.164 0.000 2.591 112 M HA 0.464 4.944 4.480 0.000 0.000 0.306 112 M C -0.529 175.656 176.300 -0.191 0.000 1.190 112 M CA -0.584 54.609 55.300 -0.179 0.000 0.889 112 M CB 2.114 34.663 32.600 -0.085 0.000 1.728 112 M HN 0.461 nan 8.290 nan 0.000 0.458 113 H N 0.401 119.428 119.070 -0.073 0.000 2.472 113 H HA 0.727 5.283 4.556 0.000 0.000 0.335 113 H C -0.636 174.610 175.328 -0.136 0.000 1.136 113 H CA -0.650 55.322 56.048 -0.127 0.000 1.264 113 H CB 1.535 31.120 29.762 -0.294 0.000 1.486 113 H HN 0.736 nan 8.280 nan 0.000 0.517 114 A N 2.926 125.757 122.820 0.019 0.000 2.319 114 A HA 0.290 4.610 4.320 0.000 0.000 0.310 114 A C -0.299 177.270 177.584 -0.025 0.000 1.152 114 A CA -0.793 51.240 52.037 -0.007 0.000 0.783 114 A CB 1.126 20.136 19.000 0.016 0.000 1.184 114 A HN 0.711 nan 8.150 nan 0.000 0.474 115 Q N 0.887 120.661 119.800 -0.044 0.000 2.243 115 Q HA 0.539 4.879 4.340 0.000 0.000 0.252 115 Q C -0.983 175.064 176.000 0.079 0.000 0.909 115 Q CA -0.520 55.303 55.803 0.033 0.000 0.922 115 Q CB 2.242 30.992 28.738 0.020 0.000 1.215 115 Q HN 0.471 nan 8.270 nan 0.000 0.427 116 V N 2.950 122.942 119.914 0.130 0.000 2.385 116 V HA 0.143 4.263 4.120 0.000 0.000 0.277 116 V C -0.374 175.780 176.094 0.099 0.000 1.012 116 V CA -0.680 61.675 62.300 0.090 0.000 0.832 116 V CB 1.275 33.145 31.823 0.079 0.000 1.028 116 V HN 0.709 nan 8.190 nan 0.000 0.436 117 Q N 4.678 124.525 119.800 0.079 0.000 2.288 117 Q HA 0.557 4.897 4.340 0.000 0.000 0.258 117 Q C -1.147 174.887 176.000 0.057 0.000 0.957 117 Q CA -0.109 55.739 55.803 0.075 0.000 0.919 117 Q CB 1.075 29.844 28.738 0.051 0.000 1.185 117 Q HN 0.716 nan 8.270 nan 0.000 0.408 118 I N 5.126 125.733 120.570 0.062 0.000 2.465 118 I HA 0.399 4.569 4.170 0.000 0.000 0.291 118 I C -0.036 176.108 176.117 0.044 0.000 1.014 118 I CA -0.888 60.439 61.300 0.046 0.000 1.093 118 I CB 1.688 39.713 38.000 0.042 0.000 1.267 118 I HN 0.516 nan 8.210 nan 0.000 0.431 119 V N 1.566 121.499 119.914 0.031 0.000 3.139 119 V HA 0.925 5.045 4.120 0.000 0.000 0.310 119 V C 0.632 176.739 176.094 0.021 0.000 1.260 119 V CA -0.210 62.107 62.300 0.028 0.000 1.064 119 V CB 1.177 33.012 31.823 0.021 0.000 1.160 119 V HN 1.017 nan 8.190 nan 0.000 0.470 120 G N 0.963 109.774 108.800 0.018 0.000 2.246 120 G HA2 -0.152 3.808 3.960 0.000 0.000 0.273 120 G HA3 -0.152 3.808 3.960 0.000 0.000 0.273 120 G C -0.367 174.541 174.900 0.013 0.000 1.055 120 G CA 0.755 45.864 45.100 0.014 0.000 0.851 120 G HN 1.881 nan 8.290 nan 0.000 0.500 121 I N -4.800 115.780 120.570 0.016 0.000 2.686 121 I HA 0.585 4.755 4.170 0.000 0.000 0.295 121 I C 0.482 176.607 176.117 0.014 0.000 1.114 121 I CA -1.424 59.884 61.300 0.014 0.000 1.038 121 I CB 1.803 39.812 38.000 0.015 0.000 1.238 121 I HN -0.066 nan 8.210 nan 0.000 0.420 122 Q N 1.944 121.750 119.800 0.010 0.000 2.319 122 Q HA 0.081 4.421 4.340 0.000 0.000 0.202 122 Q C -0.550 175.454 176.000 0.008 0.000 0.896 122 Q CA 0.227 56.036 55.803 0.009 0.000 0.942 122 Q CB 0.347 29.089 28.738 0.007 0.000 1.083 122 Q HN 0.789 nan 8.270 nan 0.000 0.510 123 D N -0.732 119.672 120.400 0.007 0.000 2.861 123 D HA 0.085 4.725 4.640 0.000 0.000 0.357 123 D C -2.160 174.141 176.300 0.002 0.000 1.250 123 D CA -1.474 52.527 54.000 0.003 0.000 0.802 123 D CB 0.637 41.437 40.800 0.000 0.000 1.141 123 D HN -0.057 nan 8.370 nan 0.000 0.489 124 P HA -0.154 nan 4.420 nan 0.000 0.215 124 P C 1.860 179.154 177.300 -0.011 0.000 1.153 124 P CA 0.570 63.673 63.100 0.005 0.000 0.853 124 P CB 0.600 32.310 31.700 0.018 0.000 0.788 125 L N -0.464 120.749 121.223 -0.016 0.000 2.046 125 L HA -0.173 4.167 4.340 0.000 0.000 0.208 125 L C 2.694 179.548 176.870 -0.027 0.000 1.077 125 L CA 1.902 56.725 54.840 -0.029 0.000 0.747 125 L CB -1.288 40.755 42.059 -0.027 0.000 0.896 125 L HN 0.061 nan 8.230 nan 0.000 0.432 126 N N 0.226 118.916 118.700 -0.018 0.000 2.171 126 N HA -0.118 4.622 4.740 0.000 0.000 0.184 126 N C 1.843 177.343 175.510 -0.016 0.000 1.021 126 N CA 1.303 54.344 53.050 -0.016 0.000 0.854 126 N CB -0.058 38.422 38.487 -0.011 0.000 0.994 126 N HN 0.233 nan 8.380 nan 0.000 0.426 127 A N 0.962 123.775 122.820 -0.012 0.000 1.948 127 A HA -0.208 4.112 4.320 0.000 0.000 0.220 127 A C 2.222 179.796 177.584 -0.017 0.000 1.177 127 A CA 1.712 53.744 52.037 -0.010 0.000 0.636 127 A CB -0.822 18.177 19.000 -0.002 0.000 0.815 127 A HN 0.473 nan 8.150 nan 0.000 0.449 128 R N -0.285 120.198 120.500 -0.027 0.000 2.083 128 R HA -0.094 4.246 4.340 0.000 0.000 0.237 128 R C 1.901 178.175 176.300 -0.043 0.000 1.137 128 R CA 1.699 57.772 56.100 -0.044 0.000 0.951 128 R CB -0.394 29.867 30.300 -0.066 0.000 0.851 128 R HN 0.499 nan 8.270 nan 0.000 0.434 129 L N 0.395 121.596 121.223 -0.037 0.000 2.141 129 L HA -0.115 4.225 4.340 0.000 0.000 0.209 129 L C 2.367 179.222 176.870 -0.024 0.000 1.094 129 L CA 1.309 56.130 54.840 -0.032 0.000 0.763 129 L CB -0.413 41.630 42.059 -0.027 0.000 0.908 129 L HN 0.305 nan 8.230 nan 0.000 0.437 130 S N 0.250 115.938 115.700 -0.019 0.000 2.368 130 S HA -0.131 4.339 4.470 0.000 0.000 0.225 130 S C 1.997 176.590 174.600 -0.012 0.000 1.030 130 S CA 1.081 59.273 58.200 -0.013 0.000 0.999 130 S CB -0.191 63.004 63.200 -0.009 0.000 0.844 130 S HN 0.298 nan 8.310 nan 0.000 0.459 131 L N 1.021 122.235 121.223 -0.015 0.000 2.027 131 L HA -0.075 4.265 4.340 0.000 0.000 0.206 131 L C 2.261 179.121 176.870 -0.016 0.000 1.074 131 L CA 1.086 55.919 54.840 -0.013 0.000 0.745 131 L CB -0.596 41.455 42.059 -0.014 0.000 0.898 131 L HN 0.282 nan 8.230 nan 0.000 0.433 132 L N -0.805 120.403 121.223 -0.026 0.000 2.127 132 L HA -0.213 4.127 4.340 0.000 0.000 0.211 132 L C 2.884 179.743 176.870 -0.018 0.000 1.089 132 L CA 0.855 55.678 54.840 -0.027 0.000 0.757 132 L CB -0.601 41.434 42.059 -0.039 0.000 0.899 132 L HN 0.285 nan 8.230 nan 0.000 0.434 133 R N 1.082 121.572 120.500 -0.016 0.000 2.091 133 R HA -0.116 4.224 4.340 0.000 0.000 0.238 133 R C 1.556 177.851 176.300 -0.008 0.000 1.136 133 R CA 1.530 57.623 56.100 -0.012 0.000 0.959 133 R CB -0.080 30.213 30.300 -0.011 0.000 0.856 133 R HN 0.361 nan 8.270 nan 0.000 0.437 134 R N 0.364 120.860 120.500 -0.007 0.000 2.586 134 R HA 0.096 4.436 4.340 0.000 0.000 0.306 134 R C 1.524 177.823 176.300 -0.001 0.000 1.079 134 R CA -0.174 55.924 56.100 -0.003 0.000 1.083 134 R CB 0.339 30.638 30.300 -0.002 0.000 1.306 134 R HN 0.137 nan 8.270 nan 0.000 0.567 135 K N 1.382 121.780 120.400 -0.003 0.000 2.089 135 K HA -0.234 4.086 4.320 0.000 0.000 0.210 135 K C 0.474 177.076 176.600 0.003 0.000 1.048 135 K CA 2.106 58.392 56.287 -0.000 0.000 0.926 135 K CB 0.128 32.626 32.500 -0.004 0.000 0.714 135 K HN 0.080 nan 8.250 nan 0.000 0.448 136 D N 0.178 120.579 120.400 0.002 0.000 2.224 136 D HA -0.129 4.511 4.640 0.000 0.000 0.205 136 D C 1.740 178.042 176.300 0.003 0.000 0.965 136 D CA 0.879 54.880 54.000 0.003 0.000 0.852 136 D CB 0.016 40.816 40.800 0.001 0.000 0.947 136 D HN 0.513 nan 8.370 nan 0.000 0.494 137 E N 0.279 120.480 120.200 0.003 0.000 2.158 137 E HA -0.056 4.294 4.350 0.000 0.000 0.191 137 E C 2.061 178.664 176.600 0.005 0.000 0.982 137 E CA 0.312 56.714 56.400 0.003 0.000 0.823 137 E CB 0.115 29.816 29.700 0.002 0.000 0.766 137 E HN 0.204 nan 8.360 nan 0.000 0.468 138 I N 0.803 121.377 120.570 0.007 0.000 2.286 138 I HA -0.212 3.958 4.170 0.000 0.000 0.245 138 I C 2.304 178.428 176.117 0.012 0.000 1.104 138 I CA 0.733 62.039 61.300 0.010 0.000 1.397 138 I CB -0.165 37.843 38.000 0.013 0.000 1.072 138 I HN 0.153 nan 8.210 nan 0.000 0.417 139 I N 0.735 121.312 120.570 0.011 0.000 2.361 139 I HA -0.265 3.905 4.170 0.000 0.000 0.251 139 I C 2.353 178.475 176.117 0.008 0.000 1.133 139 I CA 1.528 62.835 61.300 0.011 0.000 1.413 139 I CB -0.338 37.668 38.000 0.010 0.000 1.073 139 I HN 0.275 nan 8.210 nan 0.000 0.424 140 E N 0.360 120.564 120.200 0.006 0.000 2.158 140 E HA -0.188 4.162 4.350 0.000 0.000 0.191 140 E C 2.078 178.680 176.600 0.005 0.000 0.982 140 E CA 0.678 57.080 56.400 0.004 0.000 0.823 140 E CB 0.032 29.734 29.700 0.003 0.000 0.766 140 E HN 0.301 nan 8.360 nan 0.000 0.468 141 L N 0.957 122.184 121.223 0.006 0.000 2.027 141 L HA -0.086 4.254 4.340 0.000 0.000 0.206 141 L C 2.208 179.082 176.870 0.006 0.000 1.074 141 L CA 2.000 56.843 54.840 0.006 0.000 0.745 141 L CB -0.520 41.543 42.059 0.007 0.000 0.898 141 L HN 0.005 nan 8.230 nan 0.000 0.433 142 A N -0.461 122.364 122.820 0.008 0.000 1.902 142 A HA -0.200 4.120 4.320 0.000 0.000 0.217 142 A C 1.915 179.502 177.584 0.005 0.000 1.181 142 A CA 1.749 53.791 52.037 0.008 0.000 0.623 142 A CB -0.842 18.165 19.000 0.012 0.000 0.818 142 A HN 0.599 nan 8.150 nan 0.000 0.443 143 N N -0.407 118.296 118.700 0.005 0.000 2.575 143 N HA -0.003 4.737 4.740 0.000 0.000 0.192 143 N C 1.353 176.864 175.510 0.002 0.000 1.200 143 N CA 0.444 53.495 53.050 0.002 0.000 0.897 143 N CB -0.139 38.350 38.487 0.002 0.000 0.990 143 N HN 0.575 nan 8.380 nan 0.000 0.449 144 R N -0.530 119.972 120.500 0.002 0.000 2.221 144 R HA 0.124 4.464 4.340 0.000 0.000 0.195 144 R C 1.650 177.951 176.300 0.001 0.000 0.956 144 R CA 0.071 56.172 56.100 0.001 0.000 1.064 144 R CB 0.124 30.425 30.300 0.002 0.000 1.049 144 R HN -0.084 nan 8.270 nan 0.000 0.534 145 K N 1.337 121.738 120.400 0.002 0.000 2.281 145 K HA -0.128 4.192 4.320 0.000 0.000 0.203 145 K C -0.134 176.465 176.600 -0.000 0.000 1.046 145 K CA 1.223 57.510 56.287 0.001 0.000 0.938 145 K CB 0.119 32.620 32.500 0.002 0.000 0.737 145 K HN -0.062 nan 8.250 nan 0.000 0.458 146 D N -0.330 120.070 120.400 -0.000 0.000 2.586 146 D HA 0.091 4.731 4.640 0.000 0.000 0.254 146 D C -0.048 176.251 176.300 -0.002 0.000 1.248 146 D CA -0.058 53.941 54.000 -0.002 0.000 0.843 146 D CB 0.579 41.378 40.800 -0.003 0.000 1.332 146 D HN 0.042 nan 8.370 nan 0.000 0.523 147 Q N 0.845 120.644 119.800 -0.002 0.000 2.230 147 Q HA -0.076 4.264 4.340 0.000 0.000 0.202 147 Q C 1.784 177.783 176.000 -0.002 0.000 0.963 147 Q CA 0.532 56.334 55.803 -0.002 0.000 0.866 147 Q CB 0.573 29.311 28.738 -0.001 0.000 0.931 147 Q HN 0.425 nan 8.270 nan 0.000 0.452 148 L N 0.986 122.207 121.223 -0.002 0.000 2.017 148 L HA -0.165 4.175 4.340 0.000 0.000 0.208 148 L C 2.142 179.010 176.870 -0.004 0.000 1.073 148 L CA 1.362 56.201 54.840 -0.003 0.000 0.745 148 L CB -0.900 41.158 42.059 -0.003 0.000 0.894 148 L HN 0.173 nan 8.230 nan 0.000 0.432 149 L N 0.128 121.348 121.223 -0.005 0.000 2.012 149 L HA -0.244 4.096 4.340 0.000 0.000 0.210 149 L C 2.286 179.152 176.870 -0.006 0.000 1.073 149 L CA 1.909 56.745 54.840 -0.006 0.000 0.748 149 L CB -1.139 40.916 42.059 -0.007 0.000 0.891 149 L HN 0.428 nan 8.230 nan 0.000 0.431 150 N N -0.539 118.158 118.700 -0.005 0.000 2.166 150 N HA -0.154 4.586 4.740 0.000 0.000 0.186 150 N C 1.781 177.288 175.510 -0.004 0.000 1.019 150 N CA 1.696 54.743 53.050 -0.005 0.000 0.856 150 N CB -0.143 38.342 38.487 -0.003 0.000 0.993 150 N HN 0.603 nan 8.380 nan 0.000 0.426 151 S N 0.110 115.807 115.700 -0.004 0.000 2.522 151 S HA 0.029 4.499 4.470 0.000 0.000 0.227 151 S C 1.657 176.255 174.600 -0.004 0.000 0.986 151 S CA 0.288 58.486 58.200 -0.003 0.000 0.929 151 S CB -0.009 63.190 63.200 -0.003 0.000 0.769 151 S HN 0.055 nan 8.310 nan 0.000 0.529 152 L N 1.415 122.635 121.223 -0.005 0.000 2.558 152 L HA 0.403 4.743 4.340 0.000 0.000 0.225 152 L C 1.712 178.578 176.870 -0.007 0.000 1.128 152 L CA 0.838 55.674 54.840 -0.006 0.000 0.868 152 L CB -0.761 41.294 42.059 -0.006 0.000 1.006 152 L HN 0.610 nan 8.230 nan 0.000 0.454 153 G N -1.702 107.094 108.800 -0.007 0.000 2.138 153 G HA2 -0.109 3.851 3.960 0.000 0.000 0.193 153 G HA3 -0.109 3.851 3.960 0.000 0.000 0.193 153 G C 0.522 175.415 174.900 -0.010 0.000 0.998 153 G CA -0.058 45.037 45.100 -0.008 0.000 0.668 153 G HN 0.670 nan 8.290 nan 0.000 0.516 154 G N -1.433 107.360 108.800 -0.010 0.000 3.217 154 G HA2 1.079 5.039 3.960 0.000 0.000 0.213 154 G HA3 1.079 5.039 3.960 0.000 0.000 0.213 154 G C 0.426 175.320 174.900 -0.010 0.000 1.294 154 G CA 0.368 45.460 45.100 -0.012 0.000 0.987 154 G HN 2.061 nan 8.290 nan 0.000 0.584 155 G N -2.726 106.067 108.800 -0.011 0.000 2.440 155 G HA2 0.270 4.230 3.960 0.000 0.000 0.684 155 G HA3 0.270 4.230 3.960 0.000 0.000 0.684 155 G C -0.193 174.703 174.900 -0.007 0.000 1.309 155 G CA -0.174 44.921 45.100 -0.007 0.000 0.931 155 G HN 1.580 nan 8.290 nan 0.000 0.612 156 C N 1.027 120.326 119.300 -0.002 0.000 2.633 156 C HA 0.536 4.996 4.460 0.000 0.000 0.415 156 C C 1.877 176.869 174.990 0.003 0.000 1.393 156 C CA 0.232 59.252 59.018 0.003 0.000 1.700 156 C CB -0.610 27.136 27.740 0.009 0.000 2.541 156 C HN 0.673 nan 8.230 nan 0.000 0.603 157 R N 2.377 122.880 120.500 0.004 0.000 2.404 157 R HA 0.282 4.622 4.340 0.000 0.000 0.237 157 R C -0.397 175.910 176.300 0.011 0.000 0.907 157 R CA -0.063 56.039 56.100 0.004 0.000 1.063 157 R CB 0.335 30.634 30.300 -0.002 0.000 1.134 157 R HN 0.784 nan 8.270 nan 0.000 0.529 158 D N -0.537 119.876 120.400 0.021 0.000 2.913 158 D HA 0.331 4.971 4.640 0.000 0.000 0.293 158 D C -1.598 174.730 176.300 0.047 0.000 1.238 158 D CA -0.465 53.553 54.000 0.029 0.000 0.738 158 D CB 1.331 42.150 40.800 0.032 0.000 1.254 158 D HN -0.147 nan 8.370 nan 0.000 0.429 159 I N 1.347 121.945 120.570 0.045 0.000 2.534 159 I HA 0.314 4.484 4.170 0.000 0.000 0.288 159 I C -0.530 175.609 176.117 0.036 0.000 1.077 159 I CA -0.587 60.748 61.300 0.058 0.000 1.051 159 I CB 2.179 40.200 38.000 0.035 0.000 1.234 159 I HN 0.158 nan 8.210 nan 0.000 0.425 160 E N 4.893 125.129 120.200 0.061 0.000 2.212 160 E HA 0.681 5.031 4.350 0.000 0.000 0.268 160 E C -1.382 175.100 176.600 -0.198 0.000 0.902 160 E CA -0.836 55.526 56.400 -0.062 0.000 0.779 160 E CB 3.364 33.100 29.700 0.060 0.000 1.172 160 E HN 0.199 nan 8.360 nan 0.000 0.409 161 V N 2.587 122.251 119.914 -0.417 0.000 2.588 161 V HA 0.354 4.474 4.120 0.000 0.000 0.304 161 V C -1.048 174.643 176.094 -0.672 0.000 1.042 161 V CA -0.836 61.239 62.300 -0.375 0.000 0.877 161 V CB 1.489 33.202 31.823 -0.183 0.000 0.996 161 V HN 0.676 nan 8.190 nan 0.000 0.425 162 H N 0.988 119.938 119.070 -0.199 0.000 2.679 162 H HA 0.792 5.348 4.556 0.000 0.000 0.367 162 H C -0.008 175.163 175.328 -0.262 0.000 1.162 162 H CA -0.540 55.346 56.048 -0.270 0.000 1.181 162 H CB 2.094 31.646 29.762 -0.348 0.000 1.693 162 H HN 0.765 nan 8.280 nan 0.000 0.538 163 T N -0.700 113.674 114.554 -0.299 0.000 2.908 163 T HA 0.661 5.011 4.350 0.000 0.000 0.290 163 T C -0.957 173.395 174.700 -0.580 0.000 1.034 163 T CA -0.901 61.038 62.100 -0.268 0.000 1.010 163 T CB 1.139 69.925 68.868 -0.136 0.000 1.068 163 T HN 0.345 nan 8.240 nan 0.000 0.481 164 F N 0.824 120.781 119.950 0.011 0.000 2.716 164 F HA 0.628 5.155 4.527 0.000 0.000 0.354 164 F C 1.138 176.941 175.800 0.004 0.000 1.168 164 F CA -1.163 56.841 58.000 0.007 0.000 1.045 164 F CB 1.252 40.256 39.000 0.006 0.000 1.311 164 F HN 0.879 nan 8.300 nan 0.000 0.477 165 A N 1.062 123.943 122.820 0.103 0.000 1.855 165 A HA -0.081 4.239 4.320 0.000 0.000 0.215 165 A C 0.727 178.353 177.584 0.071 0.000 1.191 165 A CA 1.231 53.306 52.037 0.064 0.000 0.613 165 A CB -0.117 18.898 19.000 0.026 0.000 0.829 165 A HN 0.593 nan 8.150 nan 0.000 0.442 166 D N -0.594 119.854 120.400 0.079 0.000 2.344 166 D HA 0.484 5.124 4.640 0.000 0.000 0.239 166 D C -1.441 174.902 176.300 0.071 0.000 1.064 166 D CA 0.199 54.236 54.000 0.061 0.000 0.829 166 D CB 1.350 42.176 40.800 0.044 0.000 1.129 166 D HN 0.093 nan 8.370 nan 0.000 0.506 167 T N 3.088 117.671 114.554 0.049 0.000 2.956 167 T HA 0.355 4.705 4.350 0.000 0.000 0.312 167 T C -2.104 172.603 174.700 0.012 0.000 1.151 167 T CA -1.399 60.718 62.100 0.027 0.000 1.024 167 T CB 1.898 70.773 68.868 0.012 0.000 1.140 167 T HN 0.106 nan 8.240 nan 0.000 0.473 168 P HA 0.043 nan 4.420 nan 0.000 0.229 168 P C 1.031 178.329 177.300 -0.002 0.000 1.150 168 P CA 0.585 63.685 63.100 -0.000 0.000 0.765 168 P CB 0.267 31.963 31.700 -0.006 0.000 0.783 169 R N -1.266 119.231 120.500 -0.005 0.000 2.432 169 R HA 0.389 4.729 4.340 0.000 0.000 0.260 169 R C 1.019 177.322 176.300 0.004 0.000 0.935 169 R CA 0.509 56.606 56.100 -0.005 0.000 1.080 169 R CB 0.199 30.491 30.300 -0.015 0.000 1.155 169 R HN 0.185 nan 8.270 nan 0.000 0.531 170 G N 1.775 110.582 108.800 0.012 0.000 2.422 170 G HA2 -0.160 3.800 3.960 0.000 0.000 0.607 170 G HA3 -0.160 3.800 3.960 0.000 0.000 0.607 170 G C -3.024 171.897 174.900 0.035 0.000 1.270 170 G CA -1.052 44.060 45.100 0.020 0.000 0.992 170 G HN -0.063 nan 8.290 nan 0.000 0.499 171 P HA 0.525 nan 4.420 nan 0.000 0.285 171 P C -0.594 176.750 177.300 0.073 0.000 1.259 171 P CA -0.046 63.090 63.100 0.060 0.000 0.794 171 P CB 1.052 32.778 31.700 0.044 0.000 0.940 172 M N 2.826 122.499 119.600 0.123 0.000 2.395 172 M HA 0.400 4.880 4.480 0.000 0.000 0.307 172 M C -0.814 175.598 176.300 0.186 0.000 1.091 172 M CA -1.061 54.325 55.300 0.144 0.000 0.919 172 M CB 2.478 35.166 32.600 0.146 0.000 1.662 172 M HN 0.183 nan 8.290 nan 0.000 0.440 173 L N 3.896 125.199 121.223 0.133 0.000 2.341 173 L HA 0.787 5.127 4.340 0.000 0.000 0.278 173 L C -1.485 175.464 176.870 0.132 0.000 1.005 173 L CA -0.543 54.361 54.840 0.105 0.000 0.818 173 L CB 1.918 44.008 42.059 0.051 0.000 1.259 173 L HN 0.501 nan 8.230 nan 0.000 0.418 174 V N 4.951 124.953 119.914 0.147 0.000 2.443 174 V HA 0.807 4.927 4.120 0.000 0.000 0.293 174 V C 0.134 176.300 176.094 0.120 0.000 1.021 174 V CA -0.494 61.910 62.300 0.173 0.000 0.848 174 V CB 1.237 33.230 31.823 0.282 0.000 0.998 174 V HN 0.979 nan 8.190 nan 0.000 0.424 175 A N 3.545 126.450 122.820 0.142 0.000 2.304 175 A HA 0.815 5.135 4.320 0.000 0.000 0.301 175 A C -0.721 177.068 177.584 0.341 0.000 1.132 175 A CA -0.319 51.799 52.037 0.135 0.000 0.819 175 A CB 0.449 19.503 19.000 0.090 0.000 1.094 175 A HN 0.868 nan 8.150 nan 0.000 0.492 176 H N 1.203 120.336 119.070 0.105 0.000 2.708 176 H HA 0.419 4.975 4.556 0.000 0.000 0.320 176 H C -0.759 174.643 175.328 0.124 0.000 0.991 176 H CA -0.589 55.545 56.048 0.143 0.000 1.243 176 H CB 0.989 30.883 29.762 0.220 0.000 1.446 176 H HN 0.505 nan 8.280 nan 0.000 0.502 177 L N 4.430 125.764 121.223 0.185 0.000 2.290 177 L HA 0.258 4.598 4.340 0.000 0.000 0.284 177 L C 0.008 176.941 176.870 0.104 0.000 1.078 177 L CA -0.525 54.384 54.840 0.115 0.000 0.815 177 L CB 0.733 42.833 42.059 0.068 0.000 1.162 177 L HN 0.442 nan 8.230 nan 0.000 0.435 178 I N 4.884 125.503 120.570 0.082 0.000 2.297 178 I HA 0.309 4.479 4.170 0.000 0.000 0.291 178 I C -0.025 176.090 176.117 -0.004 0.000 1.033 178 I CA -0.308 61.009 61.300 0.029 0.000 1.253 178 I CB 1.155 39.176 38.000 0.034 0.000 1.396 178 I HN 0.198 nan 8.210 nan 0.000 0.476 179 V N 5.039 124.934 119.914 -0.031 0.000 2.540 179 V HA 0.309 4.429 4.120 0.000 0.000 0.302 179 V C -0.068 176.001 176.094 -0.042 0.000 1.035 179 V CA -0.779 61.505 62.300 -0.027 0.000 0.873 179 V CB 2.660 34.473 31.823 -0.017 0.000 0.992 179 V HN 0.616 nan 8.190 nan 0.000 0.428 180 D N 3.322 123.702 120.400 -0.032 0.000 2.339 180 D HA 0.195 4.835 4.640 0.000 0.000 0.241 180 D C 0.616 176.899 176.300 -0.029 0.000 1.183 180 D CA -0.145 53.834 54.000 -0.034 0.000 0.859 180 D CB 1.957 42.742 40.800 -0.026 0.000 1.067 180 D HN 0.487 nan 8.370 nan 0.000 0.484 181 V N 2.357 122.250 119.914 -0.033 0.000 3.342 181 V HA 0.256 4.376 4.120 0.000 0.000 0.322 181 V C 1.326 177.405 176.094 -0.025 0.000 1.370 181 V CA -0.446 61.838 62.300 -0.028 0.000 1.170 181 V CB -0.357 31.448 31.823 -0.031 0.000 1.101 181 V HN 0.432 nan 8.190 nan 0.000 0.442 182 R N 1.520 122.005 120.500 -0.025 0.000 3.844 182 R HA -0.270 4.070 4.340 0.000 0.000 0.414 182 R C 0.884 177.170 176.300 -0.023 0.000 0.248 182 R CA 2.401 58.488 56.100 -0.022 0.000 1.320 182 R CB -1.954 28.336 30.300 -0.016 0.000 0.937 182 R HN 0.612 nan 8.270 nan 0.000 0.585 183 D N 1.615 122.003 120.400 -0.019 0.000 2.368 183 D HA 0.376 5.016 4.640 0.000 0.000 0.218 183 D C 0.268 176.557 176.300 -0.018 0.000 1.112 183 D CA 0.609 54.597 54.000 -0.019 0.000 0.834 183 D CB 0.240 41.032 40.800 -0.014 0.000 0.953 183 D HN 0.463 nan 8.370 nan 0.000 0.505 184 A N 0.570 123.378 122.820 -0.020 0.000 2.264 184 A HA 0.362 4.682 4.320 0.000 0.000 0.304 184 A C 1.201 178.770 177.584 -0.025 0.000 1.100 184 A CA -0.465 51.560 52.037 -0.019 0.000 0.839 184 A CB 1.227 20.217 19.000 -0.018 0.000 1.121 184 A HN -0.002 nan 8.150 nan 0.000 0.496 185 M N 0.160 119.745 119.600 -0.025 0.000 2.254 185 M HA 0.066 4.546 4.480 0.000 0.000 0.265 185 M C 1.297 177.577 176.300 -0.034 0.000 1.066 185 M CA 2.434 57.715 55.300 -0.031 0.000 1.123 185 M CB -0.439 32.143 32.600 -0.030 0.000 1.388 185 M HN 1.549 nan 8.290 nan 0.000 0.425 186 G N -1.268 107.515 108.800 -0.029 0.000 2.259 186 G HA2 -0.256 3.704 3.960 0.000 0.000 0.217 186 G HA3 -0.256 3.704 3.960 0.000 0.000 0.217 186 G C 1.131 176.015 174.900 -0.026 0.000 1.001 186 G CA 0.769 45.851 45.100 -0.029 0.000 0.627 186 G HN 0.673 nan 8.290 nan 0.000 0.501 187 A N 1.331 124.135 122.820 -0.027 0.000 1.870 187 A HA -0.212 4.108 4.320 0.000 0.000 0.219 187 A C 2.133 179.704 177.584 -0.020 0.000 1.224 187 A CA 2.549 54.570 52.037 -0.025 0.000 0.650 187 A CB -0.742 18.239 19.000 -0.030 0.000 0.836 187 A HN 0.554 nan 8.150 nan 0.000 0.454 188 N N -0.916 117.773 118.700 -0.019 0.000 2.244 188 N HA -0.091 4.649 4.740 0.000 0.000 0.183 188 N C 1.746 177.249 175.510 -0.012 0.000 1.016 188 N CA 1.710 54.752 53.050 -0.015 0.000 0.866 188 N CB -0.665 37.814 38.487 -0.014 0.000 0.980 188 N HN 0.556 nan 8.380 nan 0.000 0.430 189 T N 1.153 115.700 114.554 -0.013 0.000 2.708 189 T HA -0.058 4.292 4.350 0.000 0.000 0.266 189 T C 2.196 176.890 174.700 -0.009 0.000 1.037 189 T CA 0.757 62.850 62.100 -0.011 0.000 1.146 189 T CB -0.262 68.598 68.868 -0.014 0.000 0.865 189 T HN -0.031 nan 8.240 nan 0.000 0.435 190 V N 2.174 122.081 119.914 -0.012 0.000 2.323 190 V HA -0.131 3.989 4.120 0.000 0.000 0.244 190 V C 2.383 178.475 176.094 -0.004 0.000 1.041 190 V CA 1.443 63.738 62.300 -0.008 0.000 1.025 190 V CB -0.521 31.294 31.823 -0.013 0.000 0.656 190 V HN 0.430 nan 8.190 nan 0.000 0.451 191 N N 0.505 119.201 118.700 -0.007 0.000 2.104 191 N HA -0.155 4.585 4.740 0.000 0.000 0.190 191 N C 1.963 177.472 175.510 -0.001 0.000 1.024 191 N CA 2.125 55.172 53.050 -0.005 0.000 0.853 191 N CB -0.852 37.630 38.487 -0.009 0.000 1.008 191 N HN 0.692 nan 8.380 nan 0.000 0.424 192 T N -0.273 114.279 114.554 -0.003 0.000 2.684 192 T HA -0.116 4.234 4.350 0.000 0.000 0.267 192 T C 2.067 176.768 174.700 0.003 0.000 1.036 192 T CA 1.180 63.279 62.100 -0.001 0.000 1.148 192 T CB -0.420 68.446 68.868 -0.002 0.000 0.863 192 T HN 0.125 nan 8.240 nan 0.000 0.436 193 M N 1.363 120.965 119.600 0.003 0.000 2.159 193 M HA 0.020 4.500 4.480 0.000 0.000 0.263 193 M C 2.964 179.271 176.300 0.012 0.000 1.063 193 M CA 1.633 56.937 55.300 0.007 0.000 1.110 193 M CB -0.639 31.966 32.600 0.008 0.000 1.374 193 M HN 0.471 nan 8.290 nan 0.000 0.411 194 A N 0.407 123.235 122.820 0.013 0.000 1.933 194 A HA -0.165 4.155 4.320 0.000 0.000 0.218 194 A C 1.986 179.580 177.584 0.017 0.000 1.175 194 A CA 1.568 53.617 52.037 0.019 0.000 0.628 194 A CB -0.564 18.447 19.000 0.018 0.000 0.814 194 A HN 0.508 nan 8.150 nan 0.000 0.444 195 E N -0.211 119.995 120.200 0.011 0.000 2.152 195 E HA -0.057 4.293 4.350 0.000 0.000 0.192 195 E C 2.218 178.823 176.600 0.009 0.000 0.983 195 E CA 0.916 57.322 56.400 0.009 0.000 0.818 195 E CB -0.306 29.396 29.700 0.005 0.000 0.758 195 E HN 0.612 nan 8.360 nan 0.000 0.467 196 A N 1.580 124.405 122.820 0.009 0.000 2.015 196 A HA -0.098 4.222 4.320 0.000 0.000 0.219 196 A C 2.467 180.057 177.584 0.010 0.000 1.163 196 A CA 1.416 53.458 52.037 0.008 0.000 0.646 196 A CB -0.417 18.588 19.000 0.007 0.000 0.806 196 A HN 0.213 nan 8.150 nan 0.000 0.448 197 V N -3.587 116.335 119.914 0.014 0.000 3.174 197 V HA 0.305 4.425 4.120 0.000 0.000 0.254 197 V C 2.333 178.437 176.094 0.017 0.000 1.120 197 V CA 0.985 63.294 62.300 0.016 0.000 1.114 197 V CB -0.944 30.892 31.823 0.021 0.000 0.756 197 V HN 0.426 nan 8.190 nan 0.000 0.467 198 A N 2.162 124.993 122.820 0.018 0.000 1.927 198 A HA -0.116 4.204 4.320 0.000 0.000 0.220 198 A C 0.931 178.524 177.584 0.015 0.000 1.185 198 A CA 2.479 54.527 52.037 0.018 0.000 0.639 198 A CB -2.021 16.989 19.000 0.017 0.000 0.820 198 A HN 0.670 nan 8.150 nan 0.000 0.451 199 P HA -0.116 nan 4.420 nan 0.000 0.216 199 P C 1.706 179.011 177.300 0.009 0.000 1.153 199 P CA 1.068 64.173 63.100 0.009 0.000 0.844 199 P CB -0.183 31.521 31.700 0.007 0.000 0.787 200 L N -0.573 120.656 121.223 0.010 0.000 2.046 200 L HA -0.085 4.255 4.340 0.000 0.000 0.208 200 L C 2.641 179.517 176.870 0.010 0.000 1.077 200 L CA 1.866 56.711 54.840 0.009 0.000 0.747 200 L CB -1.342 40.722 42.059 0.009 0.000 0.896 200 L HN -0.188 nan 8.230 nan 0.000 0.432 201 M N -1.121 118.487 119.600 0.013 0.000 2.159 201 M HA -0.208 4.272 4.480 0.000 0.000 0.263 201 M C 2.092 178.400 176.300 0.013 0.000 1.063 201 M CA 1.704 57.013 55.300 0.015 0.000 1.110 201 M CB -0.547 32.066 32.600 0.021 0.000 1.374 201 M HN 0.319 nan 8.290 nan 0.000 0.411 202 E N 0.625 120.832 120.200 0.013 0.000 2.077 202 E HA -0.176 4.174 4.350 0.000 0.000 0.193 202 E C 2.151 178.756 176.600 0.009 0.000 0.989 202 E CA 1.367 57.774 56.400 0.011 0.000 0.800 202 E CB -0.164 29.542 29.700 0.010 0.000 0.746 202 E HN 0.522 nan 8.360 nan 0.000 0.452 203 A N 1.202 124.026 122.820 0.007 0.000 1.902 203 A HA -0.166 4.154 4.320 0.000 0.000 0.217 203 A C 2.155 179.741 177.584 0.005 0.000 1.181 203 A CA 1.099 53.139 52.037 0.005 0.000 0.623 203 A CB -0.535 18.468 19.000 0.005 0.000 0.818 203 A HN 0.141 nan 8.150 nan 0.000 0.443 204 I N -0.041 120.532 120.570 0.005 0.000 2.353 204 I HA -0.174 3.996 4.170 0.000 0.000 0.248 204 I C 2.678 178.796 176.117 0.003 0.000 1.119 204 I CA 1.768 63.070 61.300 0.003 0.000 1.417 204 I CB -0.355 37.647 38.000 0.003 0.000 1.078 204 I HN 0.554 nan 8.210 nan 0.000 0.421 205 T N -2.819 111.738 114.554 0.005 0.000 3.031 205 T HA 0.254 4.604 4.350 0.000 0.000 0.254 205 T C 1.699 176.402 174.700 0.006 0.000 1.060 205 T CA 0.681 62.784 62.100 0.005 0.000 1.135 205 T CB 0.541 69.414 68.868 0.009 0.000 0.896 205 T HN 0.460 nan 8.240 nan 0.000 0.472 206 G N 0.719 109.523 108.800 0.007 0.000 2.175 206 G HA2 -0.043 3.917 3.960 0.000 0.000 0.244 206 G HA3 -0.043 3.917 3.960 0.000 0.000 0.244 206 G C 0.491 175.395 174.900 0.008 0.000 0.982 206 G CA 0.049 45.152 45.100 0.006 0.000 0.641 206 G HN 1.023 nan 8.290 nan 0.000 0.527 207 G N -0.699 108.108 108.800 0.010 0.000 2.583 207 G HA2 0.689 4.649 3.960 0.000 0.000 0.280 207 G HA3 0.689 4.649 3.960 0.000 0.000 0.280 207 G C -0.105 174.802 174.900 0.013 0.000 1.376 207 G CA 0.149 45.257 45.100 0.013 0.000 1.043 207 G HN 1.002 nan 8.290 nan 0.000 0.538 208 Q N -0.873 118.935 119.800 0.014 0.000 2.356 208 Q HA 0.580 4.920 4.340 0.000 0.000 0.270 208 Q C -1.226 174.784 176.000 0.017 0.000 1.058 208 Q CA -0.903 54.909 55.803 0.014 0.000 0.802 208 Q CB 2.455 31.199 28.738 0.011 0.000 1.303 208 Q HN 0.229 nan 8.270 nan 0.000 0.444 209 V N 3.105 123.029 119.914 0.018 0.000 2.585 209 V HA 0.014 4.134 4.120 0.000 0.000 0.296 209 V C 0.705 176.809 176.094 0.017 0.000 1.035 209 V CA 0.273 62.586 62.300 0.021 0.000 1.084 209 V CB 0.778 32.613 31.823 0.021 0.000 0.953 209 V HN 0.766 nan 8.190 nan 0.000 0.483 210 R N 3.805 124.316 120.500 0.018 0.000 1.864 210 R HA 0.442 4.782 4.340 0.000 0.000 0.174 210 R C 0.129 176.435 176.300 0.010 0.000 1.773 210 R CA 0.434 56.540 56.100 0.011 0.000 1.381 210 R CB -0.136 30.169 30.300 0.009 0.000 1.066 210 R HN 0.607 nan 8.270 nan 0.000 0.482 211 L N 1.747 122.977 121.223 0.012 0.000 2.357 211 L HA 0.474 4.814 4.340 0.000 0.000 0.273 211 L C -0.468 176.413 176.870 0.018 0.000 1.080 211 L CA -0.368 54.477 54.840 0.009 0.000 0.803 211 L CB 1.383 43.444 42.059 0.003 0.000 1.174 211 L HN 0.273 nan 8.230 nan 0.000 0.443 212 R N 3.510 124.017 120.500 0.012 0.000 2.545 212 R HA 0.664 5.004 4.340 0.000 0.000 0.289 212 R C -1.223 175.080 176.300 0.005 0.000 1.327 212 R CA -0.165 55.944 56.100 0.015 0.000 1.040 212 R CB 1.804 32.112 30.300 0.013 0.000 1.176 212 R HN 0.564 nan 8.270 nan 0.000 0.518 213 I N 1.782 122.354 120.570 0.002 0.000 2.882 213 I HA 0.311 4.481 4.170 0.000 0.000 0.298 213 I C -1.225 174.881 176.117 -0.018 0.000 1.462 213 I CA -1.301 59.994 61.300 -0.009 0.000 1.000 213 I CB 1.725 39.717 38.000 -0.013 0.000 1.340 213 I HN 0.595 nan 8.210 nan 0.000 0.462 214 L N 4.284 125.495 121.223 -0.020 0.000 2.482 214 L HA 0.395 4.735 4.340 0.000 0.000 0.273 214 L C -0.279 176.572 176.870 -0.032 0.000 1.228 214 L CA 0.283 55.109 54.840 -0.023 0.000 0.827 214 L CB 1.140 43.188 42.059 -0.018 0.000 1.099 214 L HN 0.682 nan 8.230 nan 0.000 0.494 215 S N 1.811 117.492 115.700 -0.032 0.000 2.489 215 S HA 0.318 4.788 4.470 0.000 0.000 0.291 215 S C 0.609 175.216 174.600 0.011 0.000 1.151 215 S CA -0.821 57.358 58.200 -0.036 0.000 1.082 215 S CB 0.937 64.069 63.200 -0.114 0.000 1.019 215 S HN 0.877 nan 8.310 nan 0.000 0.492 216 N N 2.600 121.302 118.700 0.003 0.000 2.467 216 N HA 0.014 4.754 4.740 0.000 0.000 0.184 216 N C 0.010 175.540 175.510 0.033 0.000 1.106 216 N CA 0.198 53.253 53.050 0.009 0.000 0.892 216 N CB -0.166 38.318 38.487 -0.004 0.000 0.969 216 N HN 0.495 nan 8.380 nan 0.000 0.454 217 L N 1.709 122.965 121.223 0.055 0.000 2.387 217 L HA 0.259 4.599 4.340 0.000 0.000 0.267 217 L C 0.369 177.326 176.870 0.146 0.000 1.197 217 L CA -0.514 54.380 54.840 0.089 0.000 1.070 217 L CB -0.371 41.738 42.059 0.083 0.000 1.349 217 L HN -0.108 nan 8.230 nan 0.000 0.422 218 A N 2.417 125.282 122.820 0.075 0.000 3.074 218 A HA 0.136 4.456 4.320 0.000 0.000 0.251 218 A C 1.099 178.673 177.584 -0.017 0.000 1.695 218 A CA 0.087 52.142 52.037 0.030 0.000 1.343 218 A CB -0.965 18.010 19.000 -0.041 0.000 1.078 218 A HN 0.764 nan 8.150 nan 0.000 0.644 219 D N -0.548 119.911 120.400 0.098 0.000 2.378 219 D HA -0.104 4.536 4.640 0.000 0.000 0.227 219 D C 0.881 177.195 176.300 0.023 0.000 1.012 219 D CA 0.522 54.559 54.000 0.063 0.000 0.905 219 D CB -0.207 40.753 40.800 0.266 0.000 0.895 219 D HN 0.520 nan 8.370 nan 0.000 0.532 220 L N -1.050 120.146 121.223 -0.046 0.000 2.640 220 L HA 0.248 4.588 4.340 0.000 0.000 0.230 220 L C 1.270 178.077 176.870 -0.104 0.000 1.123 220 L CA -0.227 54.562 54.840 -0.085 0.000 0.900 220 L CB 0.254 42.203 42.059 -0.183 0.000 1.146 220 L HN -0.124 nan 8.230 nan 0.000 0.484 221 R N 1.394 121.824 120.500 -0.118 0.000 2.724 221 R HA 0.401 4.741 4.340 0.000 0.000 0.284 221 R C -1.000 175.222 176.300 -0.129 0.000 1.481 221 R CA -0.280 55.754 56.100 -0.111 0.000 1.652 221 R CB 0.330 30.566 30.300 -0.108 0.000 1.175 221 R HN 0.146 nan 8.270 nan 0.000 0.613 222 L N 1.631 122.779 121.223 -0.124 0.000 2.343 222 L HA 0.687 5.027 4.340 0.000 0.000 0.275 222 L C 0.132 176.937 176.870 -0.108 0.000 1.056 222 L CA -0.854 53.896 54.840 -0.150 0.000 0.804 222 L CB 1.735 43.711 42.059 -0.138 0.000 1.203 222 L HN 0.385 nan 8.230 nan 0.000 0.440 223 A N 2.934 125.686 122.820 -0.113 0.000 2.365 223 A HA 0.858 5.178 4.320 0.000 0.000 0.318 223 A C -0.765 176.775 177.584 -0.073 0.000 1.091 223 A CA -0.696 51.290 52.037 -0.084 0.000 0.763 223 A CB 1.332 20.280 19.000 -0.087 0.000 1.248 223 A HN 0.803 nan 8.150 nan 0.000 0.442 224 R N 0.320 120.789 120.500 -0.052 0.000 2.628 224 R HA 0.759 5.099 4.340 0.000 0.000 0.288 224 R C -0.838 175.448 176.300 -0.024 0.000 0.980 224 R CA -0.483 55.594 56.100 -0.039 0.000 0.891 224 R CB 2.480 32.762 30.300 -0.030 0.000 1.188 224 R HN 0.941 nan 8.270 nan 0.000 0.450 225 A N 2.320 125.129 122.820 -0.018 0.000 2.486 225 A HA 0.529 4.849 4.320 0.000 0.000 0.300 225 A C -1.289 176.310 177.584 0.025 0.000 1.048 225 A CA -0.713 51.340 52.037 0.027 0.000 0.696 225 A CB 1.931 20.948 19.000 0.028 0.000 1.278 225 A HN 0.656 nan 8.150 nan 0.000 0.405 226 Q N -0.034 119.809 119.800 0.072 0.000 2.413 226 Q HA 0.732 5.072 4.340 0.000 0.000 0.276 226 Q C -1.365 174.661 176.000 0.043 0.000 1.099 226 Q CA -0.853 54.954 55.803 0.008 0.000 0.814 226 Q CB 2.885 31.609 28.738 -0.023 0.000 1.379 226 Q HN 0.799 nan 8.270 nan 0.000 0.436 227 V N 1.026 120.913 119.914 -0.045 0.000 3.147 227 V HA 0.728 4.848 4.120 0.000 0.000 0.306 227 V C -1.926 174.125 176.094 -0.071 0.000 1.209 227 V CA -0.587 61.642 62.300 -0.119 0.000 1.023 227 V CB 2.504 34.274 31.823 -0.087 0.000 1.059 227 V HN 0.792 nan 8.190 nan 0.000 0.435 228 R N 4.622 125.060 120.500 -0.102 0.000 2.564 228 R HA 0.711 5.051 4.340 0.000 0.000 0.284 228 R C -2.081 174.159 176.300 -0.100 0.000 1.031 228 R CA -0.609 55.464 56.100 -0.046 0.000 0.904 228 R CB 1.727 32.003 30.300 -0.040 0.000 1.199 228 R HN 0.678 nan 8.270 nan 0.000 0.443 229 I N 3.247 123.778 120.570 -0.064 0.000 2.545 229 I HA 0.282 4.452 4.170 0.000 0.000 0.292 229 I C 0.379 176.396 176.117 -0.168 0.000 1.040 229 I CA -0.599 60.626 61.300 -0.125 0.000 1.068 229 I CB 1.956 39.904 38.000 -0.086 0.000 1.251 229 I HN 0.779 nan 8.210 nan 0.000 0.424 230 T N 1.915 116.322 114.554 -0.245 0.000 2.928 230 T HA 0.441 4.791 4.350 0.000 0.000 0.284 230 T C -2.075 172.567 174.700 -0.098 0.000 1.008 230 T CA -1.823 60.112 62.100 -0.275 0.000 1.057 230 T CB 1.923 70.570 68.868 -0.369 0.000 1.018 230 T HN 0.267 nan 8.240 nan 0.000 0.493 231 P HA -0.178 nan 4.420 nan 0.000 0.216 231 P C 1.714 179.015 177.300 0.000 0.000 1.150 231 P CA 1.077 64.185 63.100 0.013 0.000 0.843 231 P CB 0.079 31.810 31.700 0.051 0.000 0.787 232 Q N 0.564 120.358 119.800 -0.010 0.000 2.045 232 Q HA -0.247 4.093 4.340 0.000 0.000 0.206 232 Q C 2.138 178.130 176.000 -0.014 0.000 0.991 232 Q CA 2.006 57.805 55.803 -0.008 0.000 0.851 232 Q CB -1.196 27.532 28.738 -0.016 0.000 0.911 232 Q HN 0.306 nan 8.270 nan 0.000 0.418 233 Q N -0.679 119.096 119.800 -0.043 0.000 2.234 233 Q HA -0.083 4.257 4.340 0.000 0.000 0.206 233 Q C 1.530 177.514 176.000 -0.026 0.000 0.980 233 Q CA 1.201 56.975 55.803 -0.048 0.000 0.869 233 Q CB 0.008 28.685 28.738 -0.101 0.000 0.912 233 Q HN 0.404 nan 8.270 nan 0.000 0.436 234 L N 0.411 121.622 121.223 -0.020 0.000 2.640 234 L HA 0.139 4.479 4.340 0.000 0.000 0.230 234 L C -0.005 176.889 176.870 0.039 0.000 1.123 234 L CA -0.191 54.647 54.840 -0.003 0.000 0.900 234 L CB 0.294 42.335 42.059 -0.030 0.000 1.146 234 L HN 0.076 nan 8.230 nan 0.000 0.484 235 E N 1.175 121.406 120.200 0.052 0.000 2.289 235 E HA 0.196 4.546 4.350 0.000 0.000 0.278 235 E C 0.204 176.863 176.600 0.097 0.000 1.032 235 E CA -0.147 56.302 56.400 0.083 0.000 0.854 235 E CB 1.098 30.834 29.700 0.061 0.000 1.046 235 E HN 0.121 nan 8.360 nan 0.000 0.409 236 T N -0.989 113.654 114.554 0.147 0.000 2.892 236 T HA 0.443 4.793 4.350 0.000 0.000 0.280 236 T C 1.261 176.000 174.700 0.064 0.000 1.004 236 T CA -0.262 61.915 62.100 0.129 0.000 0.950 236 T CB 1.016 70.013 68.868 0.214 0.000 1.309 236 T HN 0.401 nan 8.240 nan 0.000 0.592 237 A N 0.360 123.200 122.820 0.034 0.000 1.972 237 A HA -0.056 4.264 4.320 0.000 0.000 0.219 237 A C 2.073 179.613 177.584 -0.074 0.000 1.169 237 A CA 1.665 53.694 52.037 -0.013 0.000 0.635 237 A CB -0.957 18.034 19.000 -0.014 0.000 0.810 237 A HN 0.967 nan 8.150 nan 0.000 0.446 238 E N -2.618 117.501 120.200 -0.135 0.000 2.473 238 E HA 0.284 4.634 4.350 0.000 0.000 0.204 238 E C -0.589 175.608 176.600 -0.671 0.000 0.994 238 E CA -0.414 55.735 56.400 -0.419 0.000 0.945 238 E CB 0.088 29.437 29.700 -0.585 0.000 0.990 238 E HN 0.472 nan 8.360 nan 0.000 0.493 239 F N 1.815 121.768 119.950 0.006 0.000 2.563 239 F HA 0.332 4.859 4.527 0.000 0.000 0.316 239 F C 0.171 175.975 175.800 0.007 0.000 1.076 239 F CA -1.314 56.690 58.000 0.006 0.000 0.921 239 F CB 2.076 41.080 39.000 0.006 0.000 1.209 239 F HN -0.097 nan 8.300 nan 0.000 0.462 240 S N 0.675 116.489 115.700 0.189 0.000 2.562 240 S HA 0.404 4.874 4.470 0.000 0.000 0.275 240 S C 1.110 175.774 174.600 0.107 0.000 1.281 240 S CA -0.181 58.084 58.200 0.109 0.000 1.045 240 S CB 1.367 64.613 63.200 0.077 0.000 0.962 240 S HN 0.919 nan 8.310 nan 0.000 0.503 241 G N 2.217 111.060 108.800 0.072 0.000 2.513 241 G HA2 -0.237 3.723 3.960 0.000 0.000 0.219 241 G HA3 -0.237 3.723 3.960 0.000 0.000 0.219 241 G C 0.994 175.920 174.900 0.043 0.000 1.160 241 G CA 1.157 46.287 45.100 0.050 0.000 0.767 241 G HN 0.790 nan 8.290 nan 0.000 0.571 242 E N 0.854 121.084 120.200 0.049 0.000 2.150 242 E HA 0.128 4.478 4.350 0.000 0.000 0.193 242 E C 2.683 179.310 176.600 0.045 0.000 0.985 242 E CA 0.998 57.427 56.400 0.047 0.000 0.814 242 E CB -0.484 29.244 29.700 0.047 0.000 0.752 242 E HN 0.414 nan 8.360 nan 0.000 0.466 243 A N 0.578 123.433 122.820 0.059 0.000 1.898 243 A HA -0.106 4.214 4.320 0.000 0.000 0.216 243 A C 2.424 180.022 177.584 0.023 0.000 1.181 243 A CA 1.218 53.293 52.037 0.064 0.000 0.620 243 A CB -0.593 18.481 19.000 0.123 0.000 0.819 243 A HN 0.158 nan 8.150 nan 0.000 0.442 244 V N 0.232 120.155 119.914 0.014 0.000 2.358 244 V HA -0.237 3.883 4.120 0.000 0.000 0.246 244 V C 2.392 178.456 176.094 -0.049 0.000 1.047 244 V CA 1.834 64.103 62.300 -0.052 0.000 1.035 244 V CB -0.701 31.100 31.823 -0.036 0.000 0.658 244 V HN 0.550 nan 8.190 nan 0.000 0.452 245 I N -0.217 120.344 120.570 -0.014 0.000 2.179 245 I HA -0.181 3.989 4.170 0.000 0.000 0.242 245 I C 2.704 178.826 176.117 0.009 0.000 1.088 245 I CA 1.306 62.603 61.300 -0.006 0.000 1.357 245 I CB -0.406 37.611 38.000 0.029 0.000 1.051 245 I HN 0.310 nan 8.210 nan 0.000 0.409 246 E N 0.859 121.071 120.200 0.021 0.000 2.118 246 E HA -0.192 4.158 4.350 0.000 0.000 0.195 246 E C 2.223 178.835 176.600 0.020 0.000 0.992 246 E CA 1.523 57.942 56.400 0.032 0.000 0.804 246 E CB -0.573 29.147 29.700 0.033 0.000 0.741 246 E HN 0.592 nan 8.360 nan 0.000 0.458 247 G N 1.336 110.128 108.800 -0.013 0.000 2.402 247 G HA2 -0.203 3.757 3.960 0.000 0.000 0.216 247 G HA3 -0.203 3.757 3.960 0.000 0.000 0.216 247 G C 1.770 176.659 174.900 -0.018 0.000 1.162 247 G CA 0.563 45.644 45.100 -0.032 0.000 0.777 247 G HN 0.193 nan 8.290 nan 0.000 0.539 248 I N 0.524 121.064 120.570 -0.050 0.000 2.264 248 I HA -0.166 4.004 4.170 0.000 0.000 0.248 248 I C 2.652 178.793 176.117 0.040 0.000 1.111 248 I CA 0.681 61.935 61.300 -0.077 0.000 1.382 248 I CB -0.177 37.701 38.000 -0.203 0.000 1.060 248 I HN 0.124 nan 8.210 nan 0.000 0.418 249 L N 0.200 121.474 121.223 0.086 0.000 2.131 249 L HA -0.226 4.114 4.340 0.000 0.000 0.210 249 L C 2.039 179.023 176.870 0.189 0.000 1.092 249 L CA 1.453 56.405 54.840 0.186 0.000 0.759 249 L CB -0.716 41.433 42.059 0.151 0.000 0.903 249 L HN 0.336 nan 8.230 nan 0.000 0.435 250 D N -0.048 120.422 120.400 0.117 0.000 2.149 250 D HA -0.080 4.560 4.640 0.000 0.000 0.201 250 D C 2.189 178.579 176.300 0.149 0.000 0.972 250 D CA 1.249 55.307 54.000 0.097 0.000 0.835 250 D CB 0.205 41.031 40.800 0.043 0.000 0.966 250 D HN 0.257 nan 8.370 nan 0.000 0.476 251 A N 0.428 123.347 122.820 0.164 0.000 1.898 251 A HA -0.202 4.118 4.320 0.000 0.000 0.216 251 A C 2.156 179.902 177.584 0.270 0.000 1.181 251 A CA 1.052 53.232 52.037 0.238 0.000 0.620 251 A CB -0.893 18.204 19.000 0.162 0.000 0.819 251 A HN 0.302 nan 8.150 nan 0.000 0.442 252 Y N 0.790 121.181 120.300 0.153 0.000 2.163 252 Y HA -0.019 4.531 4.550 0.000 0.000 0.288 252 Y C 2.578 178.535 175.900 0.096 0.000 1.136 252 Y CA 1.018 59.208 58.100 0.149 0.000 1.147 252 Y CB -0.783 37.840 38.460 0.272 0.000 0.987 252 Y HN 0.287 nan 8.280 nan 0.000 0.509 253 A N 0.481 123.236 122.820 -0.109 0.000 1.908 253 A HA -0.239 4.081 4.320 0.000 0.000 0.218 253 A C 2.204 179.761 177.584 -0.046 0.000 1.181 253 A CA 1.747 53.677 52.037 -0.179 0.000 0.627 253 A CB -1.649 17.351 19.000 -0.000 0.000 0.818 253 A HN 0.618 nan 8.150 nan 0.000 0.445 254 F N 1.225 121.119 119.950 -0.094 0.000 2.126 254 F HA -0.105 4.422 4.527 0.000 0.000 0.299 254 F C 2.428 178.197 175.800 -0.052 0.000 1.096 254 F CA 0.986 58.962 58.000 -0.041 0.000 1.255 254 F CB -0.849 38.155 39.000 0.007 0.000 0.997 254 F HN 0.248 nan 8.300 nan 0.000 0.479 255 A N 0.202 122.882 122.820 -0.235 0.000 1.968 255 A HA 0.133 4.453 4.320 0.000 0.000 0.217 255 A C 2.416 179.831 177.584 -0.281 0.000 1.169 255 A CA 1.355 53.166 52.037 -0.377 0.000 0.638 255 A CB -1.409 17.262 19.000 -0.548 0.000 0.812 255 A HN 0.452 nan 8.150 nan 0.000 0.446 256 A N -0.194 122.425 122.820 -0.335 0.000 2.015 256 A HA 0.075 4.395 4.320 0.000 0.000 0.219 256 A C 2.087 179.676 177.584 0.010 0.000 1.163 256 A CA 1.980 53.872 52.037 -0.241 0.000 0.646 256 A CB -0.682 18.043 19.000 -0.459 0.000 0.806 256 A HN 1.017 nan 8.150 nan 0.000 0.448 257 V N -3.133 116.793 119.914 0.020 0.000 3.085 257 V HA 0.180 4.300 4.120 0.000 0.000 0.245 257 V C 0.404 176.631 176.094 0.220 0.000 1.114 257 V CA 0.642 63.004 62.300 0.104 0.000 1.108 257 V CB -0.310 31.552 31.823 0.064 0.000 0.798 257 V HN 0.324 nan 8.190 nan 0.000 0.471 258 D N 1.145 121.626 120.400 0.136 0.000 2.392 258 D HA 0.397 5.037 4.640 0.000 0.000 0.228 258 D C -1.979 174.344 176.300 0.039 0.000 1.074 258 D CA -2.441 51.644 54.000 0.142 0.000 0.838 258 D CB 2.064 42.976 40.800 0.187 0.000 1.067 258 D HN 0.017 nan 8.370 nan 0.000 0.511 259 P HA -0.131 nan 4.420 nan 0.000 0.219 259 P C 0.723 177.931 177.300 -0.153 0.000 1.146 259 P CA 1.065 64.123 63.100 -0.069 0.000 0.808 259 P CB 0.051 31.634 31.700 -0.194 0.000 0.779 260 Y N -1.061 119.216 120.300 -0.038 0.000 2.293 260 Y HA -0.139 4.411 4.550 0.000 0.000 0.291 260 Y C 2.652 178.498 175.900 -0.090 0.000 1.137 260 Y CA 0.995 59.065 58.100 -0.051 0.000 1.202 260 Y CB -0.296 38.159 38.460 -0.008 0.000 0.990 260 Y HN -0.183 nan 8.280 nan 0.000 0.537 261 R N 0.561 121.014 120.500 -0.079 0.000 2.080 261 R HA 0.083 4.423 4.340 0.000 0.000 0.222 261 R C 2.209 178.451 176.300 -0.095 0.000 1.107 261 R CA 1.204 57.132 56.100 -0.287 0.000 0.980 261 R CB -0.825 28.838 30.300 -1.061 0.000 0.879 261 R HN 0.154 nan 8.270 nan 0.000 0.439 262 A N 0.741 123.531 122.820 -0.050 0.000 1.883 262 A HA -0.094 4.226 4.320 0.000 0.000 0.217 262 A C 2.383 180.153 177.584 0.311 0.000 1.186 262 A CA 1.979 54.070 52.037 0.089 0.000 0.624 262 A CB -1.211 17.827 19.000 0.063 0.000 0.822 262 A HN 0.471 nan 8.150 nan 0.000 0.444 263 A N -1.063 121.928 122.820 0.284 0.000 1.908 263 A HA -0.130 4.190 4.320 0.000 0.000 0.218 263 A C 2.328 179.999 177.584 0.146 0.000 1.181 263 A CA 2.476 54.607 52.037 0.157 0.000 0.627 263 A CB -1.312 17.590 19.000 -0.164 0.000 0.818 263 A HN 0.461 nan 8.150 nan 0.000 0.445 264 T N -1.427 113.194 114.554 0.111 0.000 2.737 264 T HA -0.131 4.219 4.350 0.000 0.000 0.265 264 T C 1.916 176.705 174.700 0.148 0.000 1.038 264 T CA 1.255 63.417 62.100 0.104 0.000 1.144 264 T CB -0.498 68.416 68.868 0.078 0.000 0.866 264 T HN 0.651 nan 8.240 nan 0.000 0.434 265 H N 1.759 120.871 119.070 0.071 0.000 2.319 265 H HA -0.062 4.495 4.556 0.000 0.000 0.297 265 H C 1.963 177.370 175.328 0.132 0.000 1.097 265 H CA 1.890 57.993 56.048 0.093 0.000 1.285 265 H CB -0.311 29.499 29.762 0.080 0.000 1.368 265 H HN 0.439 nan 8.280 nan 0.000 0.495 266 N N 0.133 119.030 118.700 0.329 0.000 2.270 266 N HA -0.117 4.623 4.740 0.000 0.000 0.181 266 N C 2.128 177.775 175.510 0.228 0.000 1.016 266 N CA 0.182 53.404 53.050 0.287 0.000 0.870 266 N CB 0.142 38.855 38.487 0.377 0.000 0.979 266 N HN 0.176 nan 8.380 nan 0.000 0.431 267 K N 1.593 122.126 120.400 0.222 0.000 2.032 267 K HA -0.117 4.203 4.320 0.000 0.000 0.209 267 K C 1.984 178.639 176.600 0.091 0.000 1.048 267 K CA 1.516 57.903 56.287 0.166 0.000 0.927 267 K CB -0.660 31.908 32.500 0.114 0.000 0.712 267 K HN 0.217 nan 8.250 nan 0.000 0.441 268 G N 1.546 110.380 108.800 0.056 0.000 2.442 268 G HA2 -0.221 3.739 3.960 0.000 0.000 0.219 268 G HA3 -0.221 3.739 3.960 0.000 0.000 0.219 268 G C 1.772 176.680 174.900 0.015 0.000 1.141 268 G CA 0.913 46.022 45.100 0.015 0.000 0.763 268 G HN 0.337 nan 8.290 nan 0.000 0.554 269 I N 0.562 121.146 120.570 0.023 0.000 2.226 269 I HA -0.166 4.004 4.170 0.000 0.000 0.245 269 I C 2.616 178.742 176.117 0.014 0.000 1.100 269 I CA 0.865 62.181 61.300 0.028 0.000 1.374 269 I CB -0.164 37.867 38.000 0.050 0.000 1.057 269 I HN 0.116 nan 8.210 nan 0.000 0.413 270 M N -0.073 119.544 119.600 0.028 0.000 2.394 270 M HA -0.095 4.385 4.480 0.000 0.000 0.264 270 M C 1.725 178.025 176.300 -0.001 0.000 1.073 270 M CA 1.168 56.476 55.300 0.014 0.000 1.111 270 M CB -1.597 31.032 32.600 0.049 0.000 1.401 270 M HN 0.199 nan 8.290 nan 0.000 0.448 271 N N 0.730 119.433 118.700 0.005 0.000 2.289 271 N HA -0.062 4.678 4.740 0.000 0.000 0.184 271 N C 1.807 177.300 175.510 -0.029 0.000 1.016 271 N CA 1.462 54.504 53.050 -0.013 0.000 0.872 271 N CB -0.329 38.158 38.487 -0.000 0.000 0.973 271 N HN 0.488 nan 8.380 nan 0.000 0.433 272 G N -0.115 108.671 108.800 -0.024 0.000 2.459 272 G HA2 0.023 3.983 3.960 0.000 0.000 0.213 272 G HA3 0.023 3.983 3.960 0.000 0.000 0.213 272 G C 1.622 176.473 174.900 -0.082 0.000 1.155 272 G CA 0.004 45.078 45.100 -0.043 0.000 0.811 272 G HN 0.211 nan 8.290 nan 0.000 0.534 273 I N 0.928 121.458 120.570 -0.067 0.000 2.235 273 I HA -0.036 4.134 4.170 0.000 0.000 0.241 273 I C 2.182 178.261 176.117 -0.064 0.000 1.085 273 I CA 0.900 62.155 61.300 -0.076 0.000 1.378 273 I CB -0.217 37.748 38.000 -0.059 0.000 1.076 273 I HN -0.023 nan 8.210 nan 0.000 0.415 274 D N 1.139 121.512 120.400 -0.044 0.000 2.133 274 D HA -0.153 4.487 4.640 0.000 0.000 0.195 274 D C -0.614 175.633 176.300 -0.089 0.000 0.997 274 D CA 1.580 55.556 54.000 -0.040 0.000 0.840 274 D CB -1.542 39.212 40.800 -0.078 0.000 0.947 274 D HN 0.264 nan 8.370 nan 0.000 0.452 275 P HA -0.086 nan 4.420 nan 0.000 0.218 275 P C 1.548 178.767 177.300 -0.135 0.000 1.149 275 P CA 0.610 63.627 63.100 -0.138 0.000 0.817 275 P CB 0.076 31.697 31.700 -0.132 0.000 0.785 276 L N -1.279 119.866 121.223 -0.130 0.000 2.179 276 L HA -0.058 4.282 4.340 0.000 0.000 0.208 276 L C 1.871 178.691 176.870 -0.083 0.000 1.096 276 L CA 1.642 56.400 54.840 -0.138 0.000 0.779 276 L CB -0.932 41.028 42.059 -0.164 0.000 0.922 276 L HN -0.163 nan 8.230 nan 0.000 0.443 277 I N -1.115 119.430 120.570 -0.041 0.000 2.202 277 I HA -0.191 3.979 4.170 0.000 0.000 0.242 277 I C 2.533 178.682 176.117 0.053 0.000 1.091 277 I CA 1.150 62.462 61.300 0.020 0.000 1.368 277 I CB -1.409 36.643 38.000 0.087 0.000 1.058 277 I HN 0.067 nan 8.210 nan 0.000 0.410 278 V N 1.596 121.539 119.914 0.048 0.000 2.343 278 V HA -0.254 3.866 4.120 0.000 0.000 0.247 278 V C 2.873 178.969 176.094 0.003 0.000 1.051 278 V CA 1.803 64.140 62.300 0.063 0.000 1.036 278 V CB -1.190 30.605 31.823 -0.047 0.000 0.654 278 V HN 0.464 nan 8.190 nan 0.000 0.451 279 A N 0.515 123.307 122.820 -0.046 0.000 1.978 279 A HA -0.223 4.097 4.320 0.000 0.000 0.220 279 A C 2.199 179.774 177.584 -0.015 0.000 1.170 279 A CA 2.376 54.385 52.037 -0.047 0.000 0.636 279 A CB -0.767 18.139 19.000 -0.157 0.000 0.810 279 A HN 0.663 nan 8.150 nan 0.000 0.448 280 T N -4.529 110.013 114.554 -0.020 0.000 3.186 280 T HA 0.437 4.787 4.350 0.000 0.000 0.257 280 T C 1.167 175.870 174.700 0.005 0.000 1.029 280 T CA 0.880 62.975 62.100 -0.007 0.000 0.916 280 T CB -0.130 68.729 68.868 -0.014 0.000 1.041 280 T HN 1.669 nan 8.240 nan 0.000 0.562 281 G N 1.714 110.516 108.800 0.004 0.000 2.203 281 G HA2 -0.268 3.692 3.960 0.000 0.000 0.263 281 G HA3 -0.268 3.692 3.960 0.000 0.000 0.263 281 G C 0.026 174.960 174.900 0.058 0.000 1.012 281 G CA -0.080 45.043 45.100 0.038 0.000 0.749 281 G HN 0.611 nan 8.290 nan 0.000 0.512 282 N N 0.248 118.984 118.700 0.060 0.000 2.476 282 N HA 0.298 5.038 4.740 0.000 0.000 0.275 282 N C -0.586 174.966 175.510 0.069 0.000 1.190 282 N CA -0.469 52.609 53.050 0.047 0.000 0.977 282 N CB 0.753 39.257 38.487 0.029 0.000 1.200 282 N HN 0.165 nan 8.380 nan 0.000 0.515 283 D N 1.119 121.517 120.400 -0.002 0.000 2.344 283 D HA -0.011 4.629 4.640 0.000 0.000 0.253 283 D C 0.890 177.160 176.300 -0.051 0.000 1.255 283 D CA -0.348 53.592 54.000 -0.100 0.000 0.894 283 D CB 0.185 40.907 40.800 -0.131 0.000 1.067 283 D HN 0.543 nan 8.370 nan 0.000 0.492 284 W N 4.938 126.228 121.300 -0.018 0.000 2.678 284 W HA 0.078 4.738 4.660 0.000 0.000 0.256 284 W C 1.316 177.829 176.519 -0.010 0.000 1.280 284 W CA -0.066 57.267 57.345 -0.019 0.000 1.345 284 W CB -0.197 29.252 29.460 -0.018 0.000 1.118 284 W HN 0.224 nan 8.180 nan 0.000 0.629 285 R N 1.282 121.488 120.500 -0.490 0.000 2.090 285 R HA 0.043 4.383 4.340 0.000 0.000 0.228 285 R C 2.589 178.832 176.300 -0.095 0.000 1.110 285 R CA 2.044 57.985 56.100 -0.265 0.000 0.973 285 R CB -1.177 28.900 30.300 -0.370 0.000 0.869 285 R HN 0.301 nan 8.270 nan 0.000 0.440 286 A N 0.186 122.939 122.820 -0.110 0.000 1.902 286 A HA -0.101 4.219 4.320 0.000 0.000 0.217 286 A C 2.215 179.786 177.584 -0.022 0.000 1.181 286 A CA 1.571 53.573 52.037 -0.059 0.000 0.623 286 A CB -0.580 18.380 19.000 -0.066 0.000 0.818 286 A HN 0.112 nan 8.150 nan 0.000 0.443 287 V N 0.145 120.057 119.914 -0.003 0.000 2.427 287 V HA -0.180 3.940 4.120 0.000 0.000 0.248 287 V C 2.498 178.591 176.094 -0.002 0.000 1.051 287 V CA 1.905 64.204 62.300 -0.001 0.000 1.048 287 V CB -0.697 31.137 31.823 0.019 0.000 0.666 287 V HN 0.502 nan 8.190 nan 0.000 0.456 288 E N 0.592 120.821 120.200 0.049 0.000 2.047 288 E HA -0.165 4.185 4.350 0.000 0.000 0.191 288 E C 2.422 179.068 176.600 0.076 0.000 0.987 288 E CA 1.523 57.962 56.400 0.065 0.000 0.799 288 E CB -0.421 29.399 29.700 0.200 0.000 0.752 288 E HN 0.549 nan 8.360 nan 0.000 0.449 289 A N 1.101 123.973 122.820 0.086 0.000 1.902 289 A HA -0.101 4.219 4.320 0.000 0.000 0.217 289 A C 2.474 180.107 177.584 0.082 0.000 1.181 289 A CA 2.005 54.100 52.037 0.097 0.000 0.623 289 A CB -1.054 17.976 19.000 0.049 0.000 0.818 289 A HN 0.343 nan 8.150 nan 0.000 0.443 290 G N -0.768 108.054 108.800 0.036 0.000 2.408 290 G HA2 0.069 4.029 3.960 0.000 0.000 0.217 290 G HA3 0.069 4.029 3.960 0.000 0.000 0.217 290 G C 1.696 176.619 174.900 0.038 0.000 1.150 290 G CA 1.355 46.475 45.100 0.033 0.000 0.776 290 G HN 0.760 nan 8.290 nan 0.000 0.542 291 A N 0.513 123.315 122.820 -0.029 0.000 1.855 291 A HA -0.068 4.252 4.320 0.000 0.000 0.215 291 A C 2.213 179.792 177.584 -0.008 0.000 1.191 291 A CA 1.686 53.675 52.037 -0.079 0.000 0.613 291 A CB -0.712 18.147 19.000 -0.235 0.000 0.829 291 A HN 0.410 nan 8.150 nan 0.000 0.442 292 H N -0.489 118.672 119.070 0.152 0.000 2.395 292 H HA 0.081 4.637 4.556 0.000 0.000 0.299 292 H C 2.538 177.982 175.328 0.193 0.000 1.070 292 H CA 1.228 57.404 56.048 0.213 0.000 1.356 292 H CB -0.600 29.299 29.762 0.229 0.000 1.401 292 H HN 0.519 nan 8.280 nan 0.000 0.524 293 A N 0.767 123.740 122.820 0.255 0.000 1.902 293 A HA -0.235 4.085 4.320 0.000 0.000 0.217 293 A C 2.238 179.920 177.584 0.164 0.000 1.181 293 A CA 1.436 53.582 52.037 0.182 0.000 0.623 293 A CB -0.988 18.095 19.000 0.139 0.000 0.818 293 A HN 0.432 nan 8.150 nan 0.000 0.443 294 Y N 0.509 120.833 120.300 0.040 0.000 2.293 294 Y HA 0.006 4.556 4.550 0.000 0.000 0.291 294 Y C 2.518 178.402 175.900 -0.027 0.000 1.137 294 Y CA 0.763 58.867 58.100 0.007 0.000 1.202 294 Y CB -0.341 38.116 38.460 -0.005 0.000 0.990 294 Y HN 0.306 nan 8.280 nan 0.000 0.537 295 A N -1.012 121.808 122.820 0.000 0.000 2.121 295 A HA -0.146 4.174 4.320 0.000 0.000 0.218 295 A C 1.680 179.070 177.584 -0.324 0.000 1.154 295 A CA 1.304 53.208 52.037 -0.221 0.000 0.679 295 A CB -1.338 17.453 19.000 -0.349 0.000 0.795 295 A HN 0.646 nan 8.150 nan 0.000 0.458 296 C N -1.285 117.924 119.300 -0.152 0.000 2.742 296 C HA 0.444 4.904 4.460 0.000 0.000 0.283 296 C C 1.900 176.853 174.990 -0.062 0.000 1.451 296 C CA -0.240 58.726 59.018 -0.086 0.000 1.785 296 C CB -1.441 26.352 27.740 0.088 0.000 2.664 296 C HN 0.711 nan 8.230 nan 0.000 0.544 297 R N 2.398 122.817 120.500 -0.135 0.000 2.127 297 R HA -0.128 4.212 4.340 0.000 0.000 0.238 297 R C 1.735 177.991 176.300 -0.075 0.000 1.134 297 R CA 2.217 58.247 56.100 -0.118 0.000 0.975 297 R CB -0.942 29.216 30.300 -0.238 0.000 0.865 297 R HN 0.600 nan 8.270 nan 0.000 0.447 298 S N -0.747 114.908 115.700 -0.075 0.000 2.561 298 S HA 0.168 4.638 4.470 0.000 0.000 0.225 298 S C 1.484 176.091 174.600 0.012 0.000 0.977 298 S CA 0.354 58.536 58.200 -0.030 0.000 0.926 298 S CB 0.295 63.482 63.200 -0.022 0.000 0.769 298 S HN 0.741 nan 8.310 nan 0.000 0.533 299 G N 0.507 109.320 108.800 0.021 0.000 2.232 299 G HA2 -0.217 3.743 3.960 0.000 0.000 0.226 299 G HA3 -0.217 3.743 3.960 0.000 0.000 0.226 299 G C -0.049 174.910 174.900 0.098 0.000 0.996 299 G CA 0.124 45.253 45.100 0.048 0.000 0.626 299 G HN 0.802 nan 8.290 nan 0.000 0.509 300 H N -0.589 118.474 119.070 -0.012 0.000 2.646 300 H HA 0.466 5.022 4.556 0.000 0.000 0.328 300 H C -0.823 174.503 175.328 -0.005 0.000 0.998 300 H CA -0.867 55.182 56.048 0.002 0.000 1.225 300 H CB 0.991 30.743 29.762 -0.016 0.000 1.457 300 H HN 0.149 nan 8.280 nan 0.000 0.505 301 Y N 5.468 125.484 120.300 -0.473 0.000 2.754 301 Y HA 0.235 4.785 4.550 0.000 0.000 0.349 301 Y C 0.108 175.686 175.900 -0.536 0.000 1.179 301 Y CA 1.061 58.929 58.100 -0.387 0.000 1.538 301 Y CB -0.105 38.181 38.460 -0.290 0.000 1.200 301 Y HN 0.751 nan 8.280 nan 0.000 0.522 302 G N 2.761 111.124 108.800 -0.728 0.000 3.251 302 G HA2 0.330 4.290 3.960 0.000 0.000 0.248 302 G HA3 0.330 4.290 3.960 0.000 0.000 0.248 302 G C -1.168 173.491 174.900 -0.401 0.000 1.320 302 G CA -0.906 43.928 45.100 -0.444 0.000 0.982 302 G HN 0.522 nan 8.290 nan 0.000 0.575 303 S N -0.854 114.735 115.700 -0.184 0.000 2.523 303 S HA 0.231 4.701 4.470 0.000 0.000 0.275 303 S C 1.450 176.074 174.600 0.040 0.000 1.281 303 S CA -0.643 57.524 58.200 -0.055 0.000 1.050 303 S CB 0.479 63.660 63.200 -0.031 0.000 0.937 303 S HN 0.382 nan 8.310 nan 0.000 0.492 304 L N 3.728 125.008 121.223 0.096 0.000 2.217 304 L HA 0.051 4.391 4.340 0.000 0.000 0.211 304 L C 1.510 178.444 176.870 0.108 0.000 1.107 304 L CA 0.697 55.599 54.840 0.104 0.000 0.783 304 L CB -0.556 41.566 42.059 0.106 0.000 0.919 304 L HN 0.737 nan 8.230 nan 0.000 0.442 305 T N -2.745 111.908 114.554 0.165 0.000 2.912 305 T HA 0.502 4.852 4.350 0.000 0.000 0.280 305 T C 0.046 174.690 174.700 -0.092 0.000 0.989 305 T CA -0.487 61.628 62.100 0.026 0.000 0.995 305 T CB 1.794 70.730 68.868 0.114 0.000 1.077 305 T HN 0.142 nan 8.240 nan 0.000 0.531 306 T N -1.852 112.394 114.554 -0.514 0.000 2.909 306 T HA 0.643 4.993 4.350 0.000 0.000 0.299 306 T C -1.891 172.086 174.700 -1.205 0.000 1.073 306 T CA -0.950 60.651 62.100 -0.833 0.000 0.999 306 T CB 1.130 69.754 68.868 -0.406 0.000 1.098 306 T HN 0.808 nan 8.240 nan 0.000 0.477 307 W N 0.742 121.440 121.300 -1.003 0.000 2.957 307 W HA 0.656 5.316 4.660 0.000 0.000 0.336 307 W C -0.268 176.111 176.519 -0.233 0.000 1.087 307 W CA -0.479 56.600 57.345 -0.443 0.000 1.235 307 W CB 2.041 31.327 29.460 -0.290 0.000 1.399 307 W HN 0.849 nan 8.180 nan 0.000 0.480 308 E N 1.216 121.485 120.200 0.115 0.000 2.449 308 E HA 0.383 4.733 4.350 0.000 0.000 0.278 308 E C -1.500 175.175 176.600 0.125 0.000 0.992 308 E CA -1.476 54.988 56.400 0.107 0.000 0.807 308 E CB 2.741 32.465 29.700 0.041 0.000 1.350 308 E HN 0.196 nan 8.360 nan 0.000 0.462 309 K N 2.152 122.613 120.400 0.101 0.000 2.265 309 K HA 0.143 4.463 4.320 0.000 0.000 0.267 309 K C -0.807 175.827 176.600 0.057 0.000 0.994 309 K CA -0.589 55.753 56.287 0.091 0.000 0.860 309 K CB 0.669 33.217 32.500 0.080 0.000 1.099 309 K HN 0.515 nan 8.250 nan 0.000 0.448 310 D N 2.748 123.178 120.400 0.049 0.000 2.440 310 D HA -0.000 4.640 4.640 0.000 0.000 0.269 310 D C 0.553 176.837 176.300 -0.026 0.000 1.249 310 D CA -0.161 53.845 54.000 0.010 0.000 1.055 310 D CB 0.385 41.189 40.800 0.006 0.000 1.104 310 D HN 0.419 nan 8.370 nan 0.000 0.561 311 N N -0.634 118.038 118.700 -0.047 0.000 2.272 311 N HA -0.148 4.592 4.740 0.000 0.000 0.185 311 N C 0.401 175.848 175.510 -0.106 0.000 1.014 311 N CA 0.897 53.910 53.050 -0.061 0.000 0.870 311 N CB -0.544 37.912 38.487 -0.052 0.000 0.975 311 N HN 0.476 nan 8.380 nan 0.000 0.433 312 N N -0.765 117.812 118.700 -0.206 0.000 2.268 312 N HA 0.221 4.961 4.740 0.000 0.000 0.204 312 N C 0.800 176.151 175.510 -0.266 0.000 1.124 312 N CA 0.420 53.282 53.050 -0.313 0.000 0.838 312 N CB 0.729 38.856 38.487 -0.600 0.000 0.994 312 N HN 0.166 nan 8.380 nan 0.000 0.489 313 G N 0.282 109.015 108.800 -0.113 0.000 2.159 313 G HA2 -0.303 3.657 3.960 0.000 0.000 0.256 313 G HA3 -0.303 3.657 3.960 0.000 0.000 0.256 313 G C -0.277 174.701 174.900 0.130 0.000 0.977 313 G CA -0.112 44.996 45.100 0.012 0.000 0.652 313 G HN 0.548 nan 8.290 nan 0.000 0.531 314 H N -0.863 118.218 119.070 0.018 0.000 2.629 314 H HA 0.441 4.997 4.556 0.000 0.000 0.357 314 H C 0.352 175.704 175.328 0.040 0.000 1.121 314 H CA -0.773 55.286 56.048 0.019 0.000 1.406 314 H CB 1.564 31.330 29.762 0.007 0.000 1.456 314 H HN 0.208 nan 8.280 nan 0.000 0.579 315 L N 4.241 125.568 121.223 0.173 0.000 2.319 315 L HA 0.207 4.547 4.340 0.000 0.000 0.280 315 L C -0.624 176.368 176.870 0.204 0.000 1.099 315 L CA -0.287 54.659 54.840 0.177 0.000 0.828 315 L CB 0.516 42.655 42.059 0.133 0.000 1.150 315 L HN 0.455 nan 8.230 nan 0.000 0.442 316 V N 2.671 122.708 119.914 0.205 0.000 2.577 316 V HA 1.005 5.125 4.120 0.000 0.000 0.303 316 V C -0.003 176.029 176.094 -0.102 0.000 1.042 316 V CA -0.035 62.311 62.300 0.078 0.000 0.872 316 V CB 0.920 32.751 31.823 0.013 0.000 0.998 316 V HN 0.931 nan 8.190 nan 0.000 0.423 317 G N 2.379 110.914 108.800 -0.441 0.000 2.498 317 G HA2 0.857 4.817 3.960 0.000 0.000 0.312 317 G HA3 0.857 4.817 3.960 0.000 0.000 0.312 317 G C -0.436 174.029 174.900 -0.726 0.000 1.230 317 G CA -0.163 44.157 45.100 -1.299 0.000 0.968 317 G HN 1.429 nan 8.290 nan 0.000 0.481 318 T N -2.073 112.059 114.554 -0.703 0.000 2.896 318 T HA 0.681 5.031 4.350 0.000 0.000 0.297 318 T C -1.544 172.986 174.700 -0.283 0.000 1.108 318 T CA -0.810 61.079 62.100 -0.351 0.000 1.004 318 T CB 1.989 70.717 68.868 -0.235 0.000 1.159 318 T HN 1.085 nan 8.240 nan 0.000 0.499 319 L N 1.186 122.325 121.223 -0.140 0.000 2.541 319 L HA 0.657 4.997 4.340 0.000 0.000 0.266 319 L C -0.946 175.895 176.870 -0.048 0.000 0.966 319 L CA -0.391 54.404 54.840 -0.075 0.000 0.871 319 L CB 1.563 43.594 42.059 -0.046 0.000 1.232 319 L HN 1.022 nan 8.230 nan 0.000 0.408 320 E N 6.550 126.739 120.200 -0.018 0.000 2.199 320 E HA 0.815 5.165 4.350 0.000 0.000 0.265 320 E C -1.219 175.365 176.600 -0.027 0.000 0.882 320 E CA -0.603 55.786 56.400 -0.018 0.000 0.759 320 E CB 1.346 31.059 29.700 0.020 0.000 1.148 320 E HN 0.745 nan 8.360 nan 0.000 0.412 321 M N 1.992 121.489 119.600 -0.172 0.000 2.790 321 M HA 0.540 5.020 4.480 0.000 0.000 0.272 321 M C -2.973 173.080 176.300 -0.413 0.000 1.168 321 M CA -1.991 53.087 55.300 -0.370 0.000 0.829 321 M CB 2.211 34.714 32.600 -0.162 0.000 1.675 321 M HN 0.086 nan 8.290 nan 0.000 0.505 322 P HA 0.276 nan 4.420 nan 0.000 0.275 322 P C -1.204 175.983 177.300 -0.188 0.000 1.227 322 P CA 0.010 62.920 63.100 -0.317 0.000 0.781 322 P CB 0.833 32.364 31.700 -0.282 0.000 0.906 323 M N 4.676 124.192 119.600 -0.140 0.000 2.073 323 M HA 0.322 4.802 4.480 0.000 0.000 0.218 323 M C -2.736 173.516 176.300 -0.081 0.000 0.949 323 M CA -2.495 52.743 55.300 -0.102 0.000 0.722 323 M CB 1.307 33.847 32.600 -0.100 0.000 1.762 323 M HN 0.011 nan 8.290 nan 0.000 0.348 324 P HA 0.348 nan 4.420 nan 0.000 0.284 324 P C -0.916 176.356 177.300 -0.046 0.000 1.343 324 P CA -0.073 62.992 63.100 -0.058 0.000 0.826 324 P CB 0.459 32.127 31.700 -0.052 0.000 0.956 325 V N 1.448 121.336 119.914 -0.044 0.000 3.160 325 V HA 1.022 5.142 4.120 0.000 0.000 0.310 325 V C -0.404 175.672 176.094 -0.031 0.000 1.181 325 V CA -0.958 61.321 62.300 -0.034 0.000 1.047 325 V CB 1.985 33.787 31.823 -0.035 0.000 1.068 325 V HN 0.552 nan 8.190 nan 0.000 0.441 326 G N -0.163 108.623 108.800 -0.022 0.000 2.619 326 G HA2 0.611 4.571 3.960 0.000 0.000 0.296 326 G HA3 0.611 4.571 3.960 0.000 0.000 0.296 326 G C -0.406 174.487 174.900 -0.012 0.000 1.334 326 G CA -0.708 44.381 45.100 -0.018 0.000 0.934 326 G HN 0.903 nan 8.290 nan 0.000 0.476 327 L N 0.428 121.644 121.223 -0.011 0.000 2.515 327 L HA 0.181 4.521 4.340 0.000 0.000 0.223 327 L C 1.214 178.085 176.870 0.001 0.000 1.079 327 L CA 0.190 55.027 54.840 -0.005 0.000 0.857 327 L CB 0.160 42.214 42.059 -0.008 0.000 1.050 327 L HN 0.469 nan 8.230 nan 0.000 0.476 328 V N -3.024 116.889 119.914 -0.001 0.000 4.876 328 V HA 0.834 4.954 4.120 0.000 0.000 0.280 328 V C 0.579 176.675 176.094 0.004 0.000 1.427 328 V CA -0.344 61.957 62.300 0.003 0.000 0.805 328 V CB -0.092 31.731 31.823 -0.000 0.000 1.337 328 V HN 0.200 nan 8.190 nan 0.000 0.439 329 G N -0.791 108.010 108.800 0.002 0.000 3.116 329 G HA2 0.315 4.275 3.960 0.000 0.000 0.685 329 G HA3 0.315 4.275 3.960 0.000 0.000 0.685 329 G C 0.867 175.772 174.900 0.008 0.000 1.327 329 G CA 0.157 45.258 45.100 0.001 0.000 1.107 329 G HN 2.637 nan 8.290 nan 0.000 0.591 330 G N 1.980 110.784 108.800 0.007 0.000 2.698 330 G HA2 0.020 3.980 3.960 0.000 0.000 0.337 330 G HA3 0.020 3.980 3.960 0.000 0.000 0.337 330 G C 1.841 176.760 174.900 0.033 0.000 1.286 330 G CA 2.746 47.854 45.100 0.014 0.000 1.000 330 G HN 2.553 nan 8.290 nan 0.000 0.547 331 A N -1.537 121.311 122.820 0.047 0.000 2.167 331 A HA 0.330 4.650 4.320 0.000 0.000 0.214 331 A C 2.387 180.028 177.584 0.096 0.000 1.151 331 A CA 2.335 54.426 52.037 0.089 0.000 0.735 331 A CB -0.493 18.574 19.000 0.112 0.000 0.802 331 A HN 0.869 nan 8.150 nan 0.000 0.467 332 T N -0.496 114.093 114.554 0.058 0.000 2.915 332 T HA -0.047 4.303 4.350 0.000 0.000 0.269 332 T C 1.954 176.687 174.700 0.055 0.000 1.071 332 T CA 1.269 63.399 62.100 0.049 0.000 1.132 332 T CB 0.021 68.904 68.868 0.026 0.000 0.878 332 T HN 0.276 nan 8.240 nan 0.000 0.479 333 K N 0.751 121.182 120.400 0.052 0.000 2.214 333 K HA 0.080 4.400 4.320 0.000 0.000 0.201 333 K C 2.680 179.313 176.600 0.055 0.000 1.049 333 K CA 1.139 57.453 56.287 0.045 0.000 0.978 333 K CB -0.444 32.073 32.500 0.028 0.000 0.842 333 K HN 0.465 nan 8.250 nan 0.000 0.474 334 T N -1.124 113.465 114.554 0.058 0.000 3.035 334 T HA -0.065 4.285 4.350 0.000 0.000 0.268 334 T C 0.942 175.677 174.700 0.059 0.000 1.109 334 T CA 0.576 62.703 62.100 0.045 0.000 1.119 334 T CB -0.237 68.649 68.868 0.030 0.000 0.900 334 T HN -0.007 nan 8.240 nan 0.000 0.503 335 H N 2.518 121.602 119.070 0.023 0.000 2.705 335 H HA 0.311 4.867 4.556 0.000 0.000 0.291 335 H C -2.082 173.257 175.328 0.018 0.000 1.085 335 H CA -2.609 53.455 56.048 0.026 0.000 1.357 335 H CB 1.875 31.663 29.762 0.043 0.000 1.419 335 H HN -0.004 nan 8.280 nan 0.000 0.462 336 P HA -0.156 nan 4.420 nan 0.000 0.217 336 P C 1.650 179.058 177.300 0.179 0.000 1.148 336 P CA 1.043 64.223 63.100 0.133 0.000 0.828 336 P CB 0.396 32.120 31.700 0.039 0.000 0.783 337 L N -1.802 119.639 121.223 0.364 0.000 2.240 337 L HA -0.029 4.311 4.340 0.000 0.000 0.211 337 L C 2.374 179.261 176.870 0.029 0.000 1.106 337 L CA 1.108 55.998 54.840 0.083 0.000 0.793 337 L CB -0.984 41.065 42.059 -0.017 0.000 0.927 337 L HN -0.030 nan 8.230 nan 0.000 0.446 338 A N -0.476 122.348 122.820 0.007 0.000 1.873 338 A HA -0.197 4.123 4.320 0.000 0.000 0.215 338 A C 2.230 179.844 177.584 0.050 0.000 1.186 338 A CA 1.116 53.155 52.037 0.004 0.000 0.616 338 A CB -0.328 18.683 19.000 0.018 0.000 0.823 338 A HN 0.332 nan 8.150 nan 0.000 0.442 339 Q N -0.921 118.921 119.800 0.069 0.000 2.124 339 Q HA -0.159 4.181 4.340 0.000 0.000 0.202 339 Q C 2.089 178.116 176.000 0.046 0.000 0.977 339 Q CA 1.440 57.274 55.803 0.052 0.000 0.850 339 Q CB -0.522 28.247 28.738 0.052 0.000 0.901 339 Q HN 0.598 nan 8.270 nan 0.000 0.429 340 L N 0.532 121.785 121.223 0.049 0.000 2.056 340 L HA -0.078 4.262 4.340 0.000 0.000 0.207 340 L C 2.160 179.076 176.870 0.078 0.000 1.078 340 L CA 1.613 56.479 54.840 0.044 0.000 0.749 340 L CB -0.662 41.403 42.059 0.009 0.000 0.901 340 L HN -0.020 nan 8.230 nan 0.000 0.433 341 S N -0.243 115.526 115.700 0.115 0.000 2.359 341 S HA -0.175 4.295 4.470 0.000 0.000 0.224 341 S C 1.926 176.557 174.600 0.053 0.000 1.035 341 S CA 1.790 60.069 58.200 0.132 0.000 1.018 341 S CB -0.510 62.761 63.200 0.119 0.000 0.876 341 S HN 0.479 nan 8.310 nan 0.000 0.448 342 L N 0.520 121.764 121.223 0.035 0.000 2.131 342 L HA -0.105 4.235 4.340 0.000 0.000 0.210 342 L C 2.679 179.559 176.870 0.016 0.000 1.092 342 L CA 1.126 55.975 54.840 0.014 0.000 0.759 342 L CB -0.384 41.682 42.059 0.013 0.000 0.903 342 L HN 0.214 nan 8.230 nan 0.000 0.435 343 R N 0.598 121.115 120.500 0.028 0.000 2.066 343 R HA -0.105 4.235 4.340 0.000 0.000 0.232 343 R C 2.271 178.586 176.300 0.025 0.000 1.131 343 R CA 1.395 57.511 56.100 0.025 0.000 0.955 343 R CB -0.211 30.107 30.300 0.030 0.000 0.851 343 R HN 0.211 nan 8.270 nan 0.000 0.432 344 I N 0.415 121.007 120.570 0.038 0.000 2.226 344 I HA -0.311 3.859 4.170 0.000 0.000 0.245 344 I C 1.956 178.077 176.117 0.007 0.000 1.100 344 I CA 1.225 62.545 61.300 0.034 0.000 1.374 344 I CB -0.206 37.832 38.000 0.063 0.000 1.057 344 I HN 0.212 nan 8.210 nan 0.000 0.413 345 L N 0.277 121.497 121.223 -0.005 0.000 2.056 345 L HA -0.078 4.262 4.340 0.000 0.000 0.207 345 L C 1.805 178.665 176.870 -0.017 0.000 1.078 345 L CA 1.284 56.108 54.840 -0.027 0.000 0.749 345 L CB -0.819 41.216 42.059 -0.041 0.000 0.901 345 L HN 0.520 nan 8.230 nan 0.000 0.433 346 G N -0.045 108.751 108.800 -0.007 0.000 2.136 346 G HA2 -0.239 3.721 3.960 0.000 0.000 0.242 346 G HA3 -0.239 3.721 3.960 0.000 0.000 0.242 346 G C 0.316 175.211 174.900 -0.007 0.000 0.989 346 G CA 0.122 45.220 45.100 -0.003 0.000 0.682 346 G HN 0.281 nan 8.290 nan 0.000 0.522 347 V N -2.158 117.747 119.914 -0.013 0.000 2.637 347 V HA 0.646 4.766 4.120 0.000 0.000 0.296 347 V C 1.155 177.243 176.094 -0.011 0.000 1.046 347 V CA -0.048 62.242 62.300 -0.017 0.000 1.066 347 V CB 1.462 33.269 31.823 -0.026 0.000 0.968 347 V HN 0.070 nan 8.190 nan 0.000 0.483 348 K N 2.212 122.605 120.400 -0.011 0.000 2.360 348 K HA 0.218 4.538 4.320 0.000 0.000 0.196 348 K C 0.707 177.301 176.600 -0.011 0.000 1.049 348 K CA 0.844 57.126 56.287 -0.008 0.000 1.049 348 K CB 0.667 33.163 32.500 -0.006 0.000 0.881 348 K HN 1.029 nan 8.250 nan 0.000 0.542 349 T N -4.202 110.343 114.554 -0.015 0.000 2.883 349 T HA 0.610 4.960 4.350 0.000 0.000 0.301 349 T C 0.965 175.651 174.700 -0.023 0.000 1.158 349 T CA -0.341 61.749 62.100 -0.018 0.000 1.007 349 T CB 2.051 70.908 68.868 -0.019 0.000 1.186 349 T HN -0.116 nan 8.240 nan 0.000 0.499 350 A N 0.626 123.431 122.820 -0.025 0.000 1.933 350 A HA -0.049 4.271 4.320 0.000 0.000 0.218 350 A C 2.204 179.766 177.584 -0.038 0.000 1.175 350 A CA 1.142 53.160 52.037 -0.030 0.000 0.628 350 A CB -0.839 18.143 19.000 -0.030 0.000 0.814 350 A HN 0.752 nan 8.150 nan 0.000 0.444 351 Q N -0.519 119.259 119.800 -0.037 0.000 2.224 351 Q HA -0.028 4.312 4.340 0.000 0.000 0.203 351 Q C 2.292 178.267 176.000 -0.042 0.000 0.970 351 Q CA 1.321 57.099 55.803 -0.042 0.000 0.865 351 Q CB -0.652 28.063 28.738 -0.038 0.000 0.922 351 Q HN 0.680 nan 8.270 nan 0.000 0.445 352 A N 0.642 123.440 122.820 -0.037 0.000 1.930 352 A HA -0.126 4.194 4.320 0.000 0.000 0.217 352 A C 2.071 179.625 177.584 -0.050 0.000 1.175 352 A CA 1.071 53.086 52.037 -0.036 0.000 0.627 352 A CB -0.478 18.506 19.000 -0.028 0.000 0.815 352 A HN 0.336 nan 8.150 nan 0.000 0.443 353 L N -0.217 120.975 121.223 -0.052 0.000 2.093 353 L HA 0.023 4.363 4.340 0.000 0.000 0.208 353 L C 2.550 179.373 176.870 -0.079 0.000 1.085 353 L CA 2.063 56.864 54.840 -0.065 0.000 0.755 353 L CB -0.829 41.198 42.059 -0.054 0.000 0.904 353 L HN 0.313 nan 8.230 nan 0.000 0.435 354 A N -0.701 122.077 122.820 -0.069 0.000 1.902 354 A HA -0.215 4.105 4.320 0.000 0.000 0.217 354 A C 2.178 179.711 177.584 -0.086 0.000 1.181 354 A CA 1.787 53.778 52.037 -0.077 0.000 0.623 354 A CB -0.601 18.357 19.000 -0.070 0.000 0.818 354 A HN 0.610 nan 8.150 nan 0.000 0.443 355 E N -0.421 119.734 120.200 -0.075 0.000 2.106 355 E HA -0.116 4.234 4.350 0.000 0.000 0.192 355 E C 1.826 178.366 176.600 -0.101 0.000 0.984 355 E CA 1.062 57.419 56.400 -0.072 0.000 0.806 355 E CB -0.240 29.432 29.700 -0.046 0.000 0.750 355 E HN 0.706 nan 8.360 nan 0.000 0.458 356 I N 0.976 121.474 120.570 -0.119 0.000 2.315 356 I HA -0.232 3.938 4.170 0.000 0.000 0.248 356 I C 2.532 178.508 176.117 -0.235 0.000 1.117 356 I CA 0.685 61.875 61.300 -0.183 0.000 1.404 356 I CB -0.283 37.609 38.000 -0.179 0.000 1.071 356 I HN 0.081 nan 8.210 nan 0.000 0.419 357 A N 0.961 123.674 122.820 -0.178 0.000 1.883 357 A HA -0.203 4.117 4.320 0.000 0.000 0.217 357 A C 2.398 179.884 177.584 -0.163 0.000 1.186 357 A CA 2.375 54.310 52.037 -0.170 0.000 0.624 357 A CB -1.128 17.800 19.000 -0.121 0.000 0.822 357 A HN 0.362 nan 8.150 nan 0.000 0.444 358 V N -2.528 117.305 119.914 -0.135 0.000 2.626 358 V HA 0.027 4.147 4.120 0.000 0.000 0.252 358 V C 2.510 178.524 176.094 -0.134 0.000 1.067 358 V CA 1.630 63.864 62.300 -0.110 0.000 1.081 358 V CB -1.474 30.299 31.823 -0.083 0.000 0.686 358 V HN 0.516 nan 8.190 nan 0.000 0.468 359 A N 0.578 123.270 122.820 -0.213 0.000 1.930 359 A HA -0.041 4.279 4.320 0.000 0.000 0.217 359 A C 2.333 179.650 177.584 -0.445 0.000 1.175 359 A CA 2.038 53.834 52.037 -0.401 0.000 0.627 359 A CB -0.730 17.954 19.000 -0.526 0.000 0.815 359 A HN 0.449 nan 8.150 nan 0.000 0.443 360 V N -0.256 119.439 119.914 -0.366 0.000 2.453 360 V HA -0.103 4.017 4.120 0.000 0.000 0.247 360 V C 2.758 178.800 176.094 -0.086 0.000 1.048 360 V CA 1.711 63.838 62.300 -0.287 0.000 1.049 360 V CB -1.291 30.253 31.823 -0.465 0.000 0.672 360 V HN 0.588 nan 8.190 nan 0.000 0.457 361 G N 0.002 108.747 108.800 -0.093 0.000 2.408 361 G HA2 -0.214 3.746 3.960 0.000 0.000 0.217 361 G HA3 -0.214 3.746 3.960 0.000 0.000 0.217 361 G C 1.562 176.489 174.900 0.046 0.000 1.150 361 G CA 1.007 46.093 45.100 -0.023 0.000 0.776 361 G HN 0.442 nan 8.290 nan 0.000 0.542 362 L N 1.306 122.562 121.223 0.056 0.000 2.056 362 L HA 0.266 4.606 4.340 0.000 0.000 0.207 362 L C 2.939 179.989 176.870 0.299 0.000 1.078 362 L CA 2.052 56.993 54.840 0.167 0.000 0.749 362 L CB -0.726 41.422 42.059 0.149 0.000 0.901 362 L HN 0.197 nan 8.230 nan 0.000 0.433 363 A N -1.011 121.974 122.820 0.274 0.000 1.930 363 A HA -0.235 4.085 4.320 0.000 0.000 0.217 363 A C 2.264 179.975 177.584 0.212 0.000 1.175 363 A CA 1.582 53.822 52.037 0.338 0.000 0.627 363 A CB -0.629 18.609 19.000 0.397 0.000 0.815 363 A HN 0.565 nan 8.150 nan 0.000 0.443 364 Q N 0.466 120.361 119.800 0.157 0.000 2.079 364 Q HA -0.179 4.161 4.340 0.000 0.000 0.200 364 Q C 1.892 177.933 176.000 0.068 0.000 0.974 364 Q CA 2.154 58.017 55.803 0.099 0.000 0.840 364 Q CB -0.488 28.286 28.738 0.060 0.000 0.898 364 Q HN 0.701 nan 8.270 nan 0.000 0.430 365 N N -0.655 118.098 118.700 0.089 0.000 2.120 365 N HA -0.163 4.577 4.740 0.000 0.000 0.188 365 N C 1.492 177.011 175.510 0.015 0.000 1.024 365 N CA 1.255 54.328 53.050 0.038 0.000 0.852 365 N CB -0.397 38.166 38.487 0.128 0.000 1.003 365 N HN 0.327 nan 8.380 nan 0.000 0.424 366 L N 0.379 121.666 121.223 0.107 0.000 1.989 366 L HA 0.035 4.375 4.340 0.000 0.000 0.211 366 L C 2.158 178.954 176.870 -0.123 0.000 1.071 366 L CA 2.390 57.172 54.840 -0.096 0.000 0.749 366 L CB -1.401 40.700 42.059 0.069 0.000 0.890 366 L HN 0.268 nan 8.230 nan 0.000 0.431 367 G N -1.090 107.696 108.800 -0.024 0.000 2.446 367 G HA2 -0.299 3.661 3.960 0.000 0.000 0.217 367 G HA3 -0.299 3.661 3.960 0.000 0.000 0.217 367 G C 1.619 176.508 174.900 -0.018 0.000 1.168 367 G CA 1.160 46.257 45.100 -0.005 0.000 0.771 367 G HN 0.718 nan 8.290 nan 0.000 0.551 368 A N 0.579 123.384 122.820 -0.025 0.000 1.908 368 A HA -0.038 4.282 4.320 0.000 0.000 0.218 368 A C 2.479 180.031 177.584 -0.053 0.000 1.181 368 A CA 2.011 54.031 52.037 -0.029 0.000 0.627 368 A CB -0.353 18.624 19.000 -0.039 0.000 0.818 368 A HN 0.417 nan 8.150 nan 0.000 0.445 369 M N -1.673 117.863 119.600 -0.107 0.000 2.288 369 M HA -0.040 4.440 4.480 0.000 0.000 0.266 369 M C 2.341 178.557 176.300 -0.141 0.000 1.072 369 M CA 1.347 56.569 55.300 -0.131 0.000 1.132 369 M CB -0.234 32.222 32.600 -0.240 0.000 1.386 369 M HN 0.486 nan 8.290 nan 0.000 0.432 370 R N 0.923 121.337 120.500 -0.143 0.000 2.090 370 R HA -0.067 4.273 4.340 0.000 0.000 0.228 370 R C 2.107 178.364 176.300 -0.072 0.000 1.110 370 R CA 1.394 57.422 56.100 -0.120 0.000 0.973 370 R CB -0.144 30.100 30.300 -0.093 0.000 0.869 370 R HN 0.311 nan 8.270 nan 0.000 0.440 371 A N 1.561 124.359 122.820 -0.036 0.000 1.845 371 A HA -0.139 4.181 4.320 0.000 0.000 0.215 371 A C 2.234 179.796 177.584 -0.037 0.000 1.195 371 A CA 1.330 53.360 52.037 -0.013 0.000 0.616 371 A CB -0.712 18.293 19.000 0.009 0.000 0.832 371 A HN 0.336 nan 8.150 nan 0.000 0.443 372 L N -0.894 120.308 121.223 -0.036 0.000 2.131 372 L HA -0.168 4.172 4.340 0.000 0.000 0.210 372 L C 2.753 179.570 176.870 -0.088 0.000 1.092 372 L CA 1.042 55.861 54.840 -0.033 0.000 0.759 372 L CB -0.411 41.650 42.059 0.003 0.000 0.903 372 L HN 0.444 nan 8.230 nan 0.000 0.435 373 A N -1.686 121.051 122.820 -0.139 0.000 2.218 373 A HA 0.097 4.417 4.320 0.000 0.000 0.209 373 A C 1.244 178.554 177.584 -0.457 0.000 1.168 373 A CA 0.410 52.303 52.037 -0.240 0.000 0.804 373 A CB -0.217 18.660 19.000 -0.205 0.000 0.834 373 A HN 0.262 nan 8.150 nan 0.000 0.482 374 T N 0.000 114.360 114.554 -0.323 0.000 3.816 374 T HA 0.000 4.350 4.350 0.000 0.000 0.228 374 T CA 0.000 61.882 62.100 -0.363 0.000 1.349 374 T CB 0.000 68.811 68.868 -0.095 0.000 0.612 374 T HN 0.000 nan 8.240 nan 0.000 0.658