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 3lft_1_A DATA FIRST_RESID 49 DATA SEQUENCE SNAKIGVLQF VSHPSLDLIY KGIQDGLAEE GYKDDQVKID FXNSEGDQSK DATA SEQUENCE VATXSKQLVA NGNDLVVGIA TPAAQGLASA TKDLPVIXAA ITDPIGANLV DATA SEQUENCE KDLKKPGGNV TGVSDHNPAQ QQVELIKALT PNVKTIGALY SSSEDNSKTQ DATA SEQUENCE VEEFKAYAEK AGLTVETFAV PSTNEIASTV TVXTSKVDAI WVPIDNTIAS DATA SEQUENCE GFPTVVSSNQ SSKKPIYPSA TAXVEVGGLA SVVIDQHDLG VATGKXIVQV DATA SEQUENCE LKGAKPADTP VNVFSTGKSV INKKIAQELG ITIPESVLKE AGQVI 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 49 S HA 0.000 nan 4.470 nan 0.000 0.327 49 S C 0.000 174.632 174.600 0.053 0.000 1.055 49 S CA 0.000 58.225 58.200 0.042 0.000 1.107 49 S CB 0.000 63.215 63.200 0.025 0.000 0.593 50 N N -1.290 117.435 118.700 0.042 0.000 2.714 50 N HA 0.139 4.822 4.740 -0.095 0.000 0.252 50 N C 0.445 175.995 175.510 0.066 0.000 1.014 50 N CA 1.231 54.308 53.050 0.045 0.000 0.735 50 N CB -2.046 36.461 38.487 0.034 0.000 0.924 50 N HN 2.258 nan 8.380 nan 0.000 0.540 51 A N -0.272 122.608 122.820 0.101 0.000 2.492 51 A HA 0.543 4.806 4.320 -0.095 0.000 0.254 51 A C 0.592 178.236 177.584 0.100 0.000 1.091 51 A CA 0.617 52.734 52.037 0.132 0.000 0.768 51 A CB 0.215 19.372 19.000 0.263 0.000 1.028 51 A HN 0.766 nan 8.150 nan 0.000 0.498 52 K N 2.112 122.556 120.400 0.074 0.000 2.507 52 K HA 0.589 4.852 4.320 -0.095 0.000 0.251 52 K C -0.948 175.683 176.600 0.051 0.000 0.943 52 K CA -0.204 56.119 56.287 0.061 0.000 0.794 52 K CB 2.071 34.600 32.500 0.047 0.000 1.188 52 K HN 0.767 nan 8.250 nan 0.000 0.428 53 I N -1.642 118.962 120.570 0.058 0.000 2.730 53 I HA 0.739 4.853 4.170 -0.095 0.000 0.298 53 I C -0.265 175.885 176.117 0.054 0.000 1.089 53 I CA -0.952 60.377 61.300 0.048 0.000 1.041 53 I CB 2.286 40.314 38.000 0.047 0.000 1.235 53 I HN 0.549 nan 8.210 nan 0.000 0.423 54 G N 3.910 112.730 108.800 0.033 0.000 2.388 54 G HA2 0.629 4.532 3.960 -0.095 0.000 0.330 54 G HA3 0.629 4.532 3.960 -0.095 0.000 0.330 54 G C -1.128 173.776 174.900 0.007 0.000 1.142 54 G CA -0.648 44.462 45.100 0.017 0.000 0.908 54 G HN 0.512 nan 8.290 nan 0.000 0.473 55 V N 2.639 122.541 119.914 -0.021 0.000 2.483 55 V HA 0.419 4.482 4.120 -0.095 0.000 0.297 55 V C -0.792 175.136 176.094 -0.277 0.000 1.027 55 V CA -0.758 61.501 62.300 -0.069 0.000 0.855 55 V CB 1.584 33.442 31.823 0.059 0.000 0.995 55 V HN 0.667 nan 8.190 nan 0.000 0.424 56 L N 4.748 125.832 121.223 -0.232 0.000 2.294 56 L HA 0.557 4.840 4.340 -0.095 0.000 0.283 56 L C -0.188 176.532 176.870 -0.251 0.000 1.015 56 L CA 0.182 54.849 54.840 -0.290 0.000 0.831 56 L CB 1.511 43.481 42.059 -0.149 0.000 1.217 56 L HN 0.805 nan 8.230 nan 0.000 0.420 57 Q N 3.002 122.563 119.800 -0.398 0.000 2.274 57 Q HA 0.133 4.416 4.340 -0.095 0.000 0.256 57 Q C 0.265 176.216 176.000 -0.081 0.000 0.927 57 Q CA -0.404 55.285 55.803 -0.189 0.000 0.939 57 Q CB 1.055 29.698 28.738 -0.157 0.000 1.201 57 Q HN 0.717 nan 8.270 nan 0.000 0.426 58 F N 4.778 124.655 119.950 -0.122 0.000 2.134 58 F HA 0.045 4.512 4.527 -0.099 0.000 0.299 58 F C 0.029 175.792 175.800 -0.061 0.000 1.097 58 F CA 1.050 59.002 58.000 -0.081 0.000 1.264 58 F CB 0.384 39.361 39.000 -0.038 0.000 1.001 58 F HN 0.345 nan 8.300 nan 0.000 0.479 59 V N -0.979 118.771 119.914 -0.274 0.000 3.264 59 V HA 0.357 4.420 4.120 -0.095 0.000 0.294 59 V C -0.968 175.033 176.094 -0.154 0.000 1.429 59 V CA -0.882 61.216 62.300 -0.337 0.000 1.053 59 V CB 1.938 33.482 31.823 -0.465 0.000 1.128 59 V HN -0.037 nan 8.190 nan 0.000 0.452 60 S N 4.939 120.584 115.700 -0.092 0.000 2.405 60 S HA 0.533 4.946 4.470 -0.095 0.000 0.291 60 S C -0.561 174.066 174.600 0.046 0.000 1.137 60 S CA -0.337 57.844 58.200 -0.031 0.000 1.061 60 S CB -0.541 62.659 63.200 -0.000 0.000 1.001 60 S HN 0.898 nan 8.310 nan 0.000 0.507 61 H N 1.726 120.805 119.070 0.015 0.000 2.980 61 H HA 0.399 4.900 4.556 -0.092 0.000 0.367 61 H C -3.110 172.234 175.328 0.027 0.000 1.206 61 H CA -2.239 53.821 56.048 0.020 0.000 1.126 61 H CB 1.212 30.986 29.762 0.019 0.000 1.838 61 H HN 0.122 nan 8.280 nan 0.000 0.552 62 P HA -0.086 nan 4.420 nan 0.000 0.218 62 P C 1.443 178.794 177.300 0.086 0.000 1.149 62 P CA 1.447 64.606 63.100 0.098 0.000 0.817 62 P CB 0.197 31.946 31.700 0.082 0.000 0.785 63 S N -0.403 115.400 115.700 0.173 0.000 2.368 63 S HA -0.106 4.307 4.470 -0.095 0.000 0.225 63 S C 1.826 176.431 174.600 0.009 0.000 1.030 63 S CA 1.111 59.379 58.200 0.112 0.000 0.999 63 S CB -1.091 62.226 63.200 0.196 0.000 0.844 63 S HN 0.149 nan 8.310 nan 0.000 0.459 64 L N 1.385 122.507 121.223 -0.169 0.000 2.093 64 L HA -0.123 4.160 4.340 -0.095 0.000 0.208 64 L C 2.066 178.929 176.870 -0.011 0.000 1.085 64 L CA 1.038 55.782 54.840 -0.161 0.000 0.755 64 L CB -0.840 41.012 42.059 -0.344 0.000 0.904 64 L HN 0.207 nan 8.230 nan 0.000 0.435 65 D N 0.358 120.757 120.400 -0.002 0.000 2.123 65 D HA -0.186 4.397 4.640 -0.095 0.000 0.196 65 D C 2.108 178.459 176.300 0.086 0.000 0.992 65 D CA 1.117 55.160 54.000 0.071 0.000 0.833 65 D CB -0.087 40.740 40.800 0.045 0.000 0.954 65 D HN 0.149 nan 8.370 nan 0.000 0.455 66 L N 0.805 122.064 121.223 0.059 0.000 2.109 66 L HA -0.023 4.260 4.340 -0.095 0.000 0.207 66 L C 2.123 179.036 176.870 0.073 0.000 1.086 66 L CA 1.082 55.964 54.840 0.070 0.000 0.760 66 L CB -0.460 41.637 42.059 0.063 0.000 0.910 66 L HN -0.027 nan 8.230 nan 0.000 0.437 67 I N -1.584 119.016 120.570 0.050 0.000 2.163 67 I HA -0.387 3.726 4.170 -0.095 0.000 0.243 67 I C 2.383 178.546 176.117 0.078 0.000 1.085 67 I CA 1.933 63.248 61.300 0.026 0.000 1.347 67 I CB -0.494 37.516 38.000 0.016 0.000 1.044 67 I HN 0.329 nan 8.210 nan 0.000 0.408 68 Y N 1.804 122.100 120.300 -0.005 0.000 2.181 68 Y HA -0.352 4.142 4.550 -0.094 0.000 0.288 68 Y C 2.618 178.508 175.900 -0.017 0.000 1.146 68 Y CA 1.680 59.783 58.100 0.005 0.000 1.164 68 Y CB 0.051 38.528 38.460 0.028 0.000 0.982 68 Y HN -0.025 nan 8.280 nan 0.000 0.515 69 K N 0.649 120.983 120.400 -0.111 0.000 2.057 69 K HA -0.091 4.173 4.320 -0.095 0.000 0.207 69 K C 2.194 178.742 176.600 -0.087 0.000 1.049 69 K CA 1.779 57.976 56.287 -0.150 0.000 0.931 69 K CB -1.151 31.339 32.500 -0.017 0.000 0.714 69 K HN 0.387 nan 8.250 nan 0.000 0.440 70 G N 0.881 109.641 108.800 -0.067 0.000 2.440 70 G HA2 -0.223 3.680 3.960 -0.095 0.000 0.218 70 G HA3 -0.223 3.680 3.960 -0.095 0.000 0.218 70 G C 1.652 176.424 174.900 -0.212 0.000 1.154 70 G CA 1.140 46.049 45.100 -0.318 0.000 0.767 70 G HN 0.354 nan 8.290 nan 0.000 0.552 71 I N 0.297 120.786 120.570 -0.136 0.000 2.127 71 I HA -0.276 3.837 4.170 -0.095 0.000 0.241 71 I C 3.077 179.125 176.117 -0.115 0.000 1.075 71 I CA 1.518 62.769 61.300 -0.082 0.000 1.334 71 I CB -0.314 37.710 38.000 0.040 0.000 1.040 71 I HN 0.247 nan 8.210 nan 0.000 0.405 72 Q N 0.295 119.960 119.800 -0.224 0.000 2.084 72 Q HA -0.231 4.052 4.340 -0.095 0.000 0.202 72 Q C 1.818 177.763 176.000 -0.093 0.000 0.978 72 Q CA 1.616 57.301 55.803 -0.197 0.000 0.844 72 Q CB -0.141 28.396 28.738 -0.333 0.000 0.898 72 Q HN 0.494 nan 8.270 nan 0.000 0.426 73 D N -0.258 120.100 120.400 -0.071 0.000 2.117 73 D HA -0.101 4.482 4.640 -0.095 0.000 0.198 73 D C 1.877 178.173 176.300 -0.007 0.000 0.982 73 D CA 1.406 55.403 54.000 -0.006 0.000 0.828 73 D CB -0.469 40.380 40.800 0.082 0.000 0.967 73 D HN 0.373 nan 8.370 nan 0.000 0.464 74 G N 0.666 109.442 108.800 -0.041 0.000 2.402 74 G HA2 -0.157 3.746 3.960 -0.095 0.000 0.216 74 G HA3 -0.157 3.746 3.960 -0.095 0.000 0.216 74 G C 1.811 176.716 174.900 0.009 0.000 1.162 74 G CA 0.186 45.273 45.100 -0.021 0.000 0.777 74 G HN 0.228 nan 8.290 nan 0.000 0.539 75 L N 0.785 122.011 121.223 0.004 0.000 2.012 75 L HA -0.127 4.156 4.340 -0.095 0.000 0.210 75 L C 3.418 180.362 176.870 0.123 0.000 1.073 75 L CA 1.262 56.134 54.840 0.055 0.000 0.748 75 L CB -0.425 41.661 42.059 0.046 0.000 0.891 75 L HN 0.304 nan 8.230 nan 0.000 0.431 76 A N -0.495 122.365 122.820 0.067 0.000 1.933 76 A HA -0.260 4.003 4.320 -0.095 0.000 0.218 76 A C 2.266 179.886 177.584 0.060 0.000 1.175 76 A CA 1.787 53.859 52.037 0.059 0.000 0.628 76 A CB -0.554 18.460 19.000 0.023 0.000 0.814 76 A HN 0.496 nan 8.150 nan 0.000 0.444 77 E N -0.311 119.922 120.200 0.055 0.000 2.204 77 E HA -0.195 4.099 4.350 -0.095 0.000 0.195 77 E C 0.992 177.634 176.600 0.070 0.000 0.990 77 E CA 1.171 57.602 56.400 0.051 0.000 0.821 77 E CB 0.010 29.737 29.700 0.044 0.000 0.750 77 E HN 0.526 nan 8.360 nan 0.000 0.477 78 E N -1.042 119.229 120.200 0.118 0.000 2.479 78 E HA 0.067 4.360 4.350 -0.095 0.000 0.193 78 E C 1.056 177.760 176.600 0.174 0.000 1.049 78 E CA 0.665 57.171 56.400 0.177 0.000 0.870 78 E CB 0.990 30.837 29.700 0.245 0.000 0.944 78 E HN 0.446 nan 8.360 nan 0.000 0.492 79 G N 0.978 109.830 108.800 0.087 0.000 2.176 79 G HA2 -0.287 3.616 3.960 -0.095 0.000 0.232 79 G HA3 -0.287 3.616 3.960 -0.095 0.000 0.232 79 G C -0.048 174.762 174.900 -0.150 0.000 0.986 79 G CA -0.252 44.809 45.100 -0.064 0.000 0.643 79 G HN 0.285 nan 8.290 nan 0.000 0.522 80 Y N 2.336 122.638 120.300 0.002 0.000 2.632 80 Y HA 0.496 4.994 4.550 -0.087 0.000 0.336 80 Y C 0.967 176.867 175.900 0.000 0.000 1.237 80 Y CA 0.492 58.595 58.100 0.005 0.000 1.595 80 Y CB 0.237 38.703 38.460 0.009 0.000 1.508 80 Y HN 0.484 nan 8.280 nan 0.000 0.480 81 K N -0.300 120.135 120.400 0.059 0.000 2.548 81 K HA 0.501 4.764 4.320 -0.095 0.000 0.282 81 K C -0.894 175.714 176.600 0.013 0.000 1.006 81 K CA -1.011 55.298 56.287 0.037 0.000 0.892 81 K CB 1.856 34.368 32.500 0.019 0.000 1.499 81 K HN 0.201 nan 8.250 nan 0.000 0.433 82 D N 0.151 120.558 120.400 0.012 0.000 3.608 82 D HA -0.365 4.218 4.640 -0.095 0.000 0.152 82 D C 1.149 177.455 176.300 0.010 0.000 0.971 82 D CA 2.566 56.569 54.000 0.006 0.000 1.072 82 D CB -1.364 39.434 40.800 -0.005 0.000 0.507 82 D HN 0.915 nan 8.370 nan 0.000 0.520 83 D N -0.041 120.359 120.400 -0.001 0.000 2.371 83 D HA 0.246 4.829 4.640 -0.095 0.000 0.221 83 D C 1.974 178.272 176.300 -0.003 0.000 0.986 83 D CA 2.575 56.575 54.000 0.000 0.000 0.899 83 D CB -0.818 39.978 40.800 -0.006 0.000 0.902 83 D HN 0.584 nan 8.370 nan 0.000 0.530 84 Q N -0.864 118.927 119.800 -0.017 0.000 2.432 84 Q HA 0.563 4.846 4.340 -0.095 0.000 0.205 84 Q C 1.017 177.039 176.000 0.037 0.000 0.945 84 Q CA 0.917 56.694 55.803 -0.043 0.000 0.924 84 Q CB 0.249 28.897 28.738 -0.150 0.000 1.016 84 Q HN 0.746 nan 8.270 nan 0.000 0.503 85 V N -0.712 119.248 119.914 0.076 0.000 2.932 85 V HA 0.715 4.778 4.120 -0.095 0.000 0.307 85 V C -1.529 174.619 176.094 0.089 0.000 1.147 85 V CA -0.184 62.192 62.300 0.127 0.000 0.951 85 V CB 1.958 33.903 31.823 0.203 0.000 1.031 85 V HN 0.431 nan 8.190 nan 0.000 0.426 86 K N 6.161 126.613 120.400 0.086 0.000 2.339 86 K HA 0.810 5.073 4.320 -0.095 0.000 0.264 86 K C -0.936 175.717 176.600 0.088 0.000 0.986 86 K CA -0.308 56.024 56.287 0.075 0.000 0.866 86 K CB 1.303 33.839 32.500 0.060 0.000 1.103 86 K HN 0.724 nan 8.250 nan 0.000 0.441 87 I N 2.242 122.874 120.570 0.104 0.000 2.321 87 I HA 0.204 4.317 4.170 -0.095 0.000 0.291 87 I C -0.511 175.690 176.117 0.141 0.000 0.998 87 I CA -0.834 60.548 61.300 0.138 0.000 1.227 87 I CB 1.888 40.004 38.000 0.192 0.000 1.368 87 I HN 0.663 nan 8.210 nan 0.000 0.466 88 D N 6.937 127.408 120.400 0.118 0.000 2.428 88 D HA 0.251 4.834 4.640 -0.095 0.000 0.221 88 D C -0.708 175.659 176.300 0.110 0.000 1.123 88 D CA -0.103 53.957 54.000 0.100 0.000 0.869 88 D CB 0.577 41.407 40.800 0.050 0.000 1.032 88 D HN 0.224 nan 8.370 nan 0.000 0.506 92 S N 1.621 117.213 115.700 -0.180 0.000 2.607 92 S HA 0.041 4.454 4.470 -0.095 0.000 0.224 92 S C 0.266 174.749 174.600 -0.195 0.000 0.969 92 S CA 0.509 58.628 58.200 -0.135 0.000 0.927 92 S CB -0.361 62.814 63.200 -0.041 0.000 0.772 92 S HN 0.706 nan 8.310 nan 0.000 0.533 93 E N 0.342 120.396 120.200 -0.243 0.000 2.440 93 E HA -0.206 4.087 4.350 -0.095 0.000 0.246 93 E C 0.796 177.194 176.600 -0.337 0.000 1.165 93 E CA 0.260 56.519 56.400 -0.235 0.000 0.726 93 E CB -2.052 27.569 29.700 -0.131 0.000 1.271 93 E HN 0.930 nan 8.360 nan 0.000 0.397 94 G N 0.567 108.955 108.800 -0.687 0.000 2.155 94 G HA2 -0.347 3.556 3.960 -0.095 0.000 0.257 94 G HA3 -0.347 3.556 3.960 -0.095 0.000 0.257 94 G C -0.201 174.518 174.900 -0.301 0.000 0.983 94 G CA 0.393 44.960 45.100 -0.887 0.000 0.676 94 G HN 0.423 nan 8.290 nan 0.000 0.528 95 D N -0.102 120.201 120.400 -0.162 0.000 2.349 95 D HA 0.452 5.035 4.640 -0.095 0.000 0.232 95 D C 1.495 177.842 176.300 0.078 0.000 1.071 95 D CA -0.632 53.360 54.000 -0.013 0.000 0.832 95 D CB 0.819 41.595 40.800 -0.040 0.000 1.086 95 D HN 0.042 nan 8.370 nan 0.000 0.504 96 Q N 1.883 121.756 119.800 0.121 0.000 2.226 96 Q HA -0.086 4.197 4.340 -0.095 0.000 0.204 96 Q C 1.596 177.633 176.000 0.061 0.000 0.975 96 Q CA 0.848 56.721 55.803 0.118 0.000 0.866 96 Q CB 0.041 28.832 28.738 0.089 0.000 0.915 96 Q HN 0.454 nan 8.270 nan 0.000 0.440 97 S N 0.814 116.536 115.700 0.037 0.000 2.368 97 S HA -0.104 4.309 4.470 -0.095 0.000 0.225 97 S C 1.800 176.407 174.600 0.011 0.000 1.030 97 S CA 1.081 59.291 58.200 0.018 0.000 0.999 97 S CB 0.001 63.206 63.200 0.008 0.000 0.844 97 S HN 0.362 nan 8.310 nan 0.000 0.459 98 K N 0.732 121.137 120.400 0.007 0.000 2.097 98 K HA 0.001 4.265 4.320 -0.095 0.000 0.205 98 K C 2.028 178.629 176.600 0.003 0.000 1.050 98 K CA 0.917 57.199 56.287 -0.008 0.000 0.938 98 K CB -0.357 32.124 32.500 -0.030 0.000 0.718 98 K HN 0.153 nan 8.250 nan 0.000 0.442 99 V N 1.653 121.592 119.914 0.041 0.000 2.287 99 V HA -0.311 3.752 4.120 -0.095 0.000 0.248 99 V C 2.398 178.503 176.094 0.017 0.000 1.053 99 V CA 2.206 64.538 62.300 0.053 0.000 1.027 99 V CB -0.738 31.151 31.823 0.109 0.000 0.646 99 V HN 0.377 nan 8.190 nan 0.000 0.447 100 A N -0.951 121.878 122.820 0.016 0.000 1.873 100 A HA -0.105 4.158 4.320 -0.095 0.000 0.215 100 A C 1.710 179.292 177.584 -0.004 0.000 1.186 100 A CA 1.848 53.887 52.037 0.004 0.000 0.616 100 A CB -0.710 18.294 19.000 0.006 0.000 0.823 100 A HN 0.520 nan 8.150 nan 0.000 0.442 104 K N 1.662 122.052 120.400 -0.016 0.000 2.063 104 K HA -0.073 4.190 4.320 -0.095 0.000 0.208 104 K C 1.901 178.493 176.600 -0.013 0.000 1.048 104 K CA 1.738 58.018 56.287 -0.012 0.000 0.928 104 K CB -0.108 32.386 32.500 -0.010 0.000 0.713 104 K HN 0.378 nan 8.250 nan 0.000 0.442 105 Q N 0.345 120.135 119.800 -0.016 0.000 2.050 105 Q HA -0.118 4.165 4.340 -0.095 0.000 0.202 105 Q C 2.216 178.206 176.000 -0.016 0.000 0.980 105 Q CA 1.593 57.387 55.803 -0.016 0.000 0.840 105 Q CB -0.067 28.660 28.738 -0.020 0.000 0.898 105 Q HN 0.311 nan 8.270 nan 0.000 0.424 106 L N 0.375 121.584 121.223 -0.023 0.000 2.201 106 L HA -0.120 4.163 4.340 -0.095 0.000 0.212 106 L C 2.193 179.055 176.870 -0.013 0.000 1.105 106 L CA 0.658 55.484 54.840 -0.023 0.000 0.775 106 L CB -0.331 41.705 42.059 -0.038 0.000 0.913 106 L HN 0.232 nan 8.230 nan 0.000 0.440 107 V N -4.213 115.693 119.914 -0.012 0.000 3.623 107 V HA 0.273 4.336 4.120 -0.095 0.000 0.271 107 V C 1.376 177.468 176.094 -0.004 0.000 1.248 107 V CA 0.843 63.139 62.300 -0.008 0.000 1.156 107 V CB -0.139 31.679 31.823 -0.009 0.000 0.870 107 V HN 0.236 nan 8.190 nan 0.000 0.453 108 A N 0.689 123.506 122.820 -0.004 0.000 2.606 108 A HA 0.478 4.742 4.320 -0.095 0.000 0.290 108 A C 0.861 178.446 177.584 0.001 0.000 1.174 108 A CA 0.195 52.231 52.037 -0.001 0.000 0.958 108 A CB -0.461 18.538 19.000 -0.002 0.000 1.194 108 A HN 0.463 nan 8.150 nan 0.000 0.526 109 N N -0.238 118.463 118.700 0.002 0.000 2.351 109 N HA 0.303 4.986 4.740 -0.095 0.000 0.254 109 N C 0.938 176.454 175.510 0.009 0.000 1.241 109 N CA 0.824 53.877 53.050 0.005 0.000 0.883 109 N CB 0.381 38.870 38.487 0.004 0.000 1.202 109 N HN 0.540 nan 8.380 nan 0.000 0.512 110 G N 0.234 109.040 108.800 0.010 0.000 2.155 110 G HA2 -0.326 3.577 3.960 -0.095 0.000 0.257 110 G HA3 -0.326 3.577 3.960 -0.095 0.000 0.257 110 G C -0.242 174.668 174.900 0.017 0.000 0.983 110 G CA 0.100 45.208 45.100 0.013 0.000 0.676 110 G HN 0.526 nan 8.290 nan 0.000 0.528 111 N N 0.566 119.275 118.700 0.015 0.000 2.518 111 N HA 0.343 5.026 4.740 -0.095 0.000 0.266 111 N C 0.773 176.293 175.510 0.016 0.000 1.196 111 N CA -0.127 52.934 53.050 0.018 0.000 0.947 111 N CB 0.616 39.112 38.487 0.015 0.000 1.098 111 N HN 0.052 nan 8.380 nan 0.000 0.450 112 D N 0.587 120.999 120.400 0.020 0.000 2.183 112 D HA 0.015 4.599 4.640 -0.095 0.000 0.203 112 D C 0.248 176.552 176.300 0.007 0.000 0.969 112 D CA 1.252 55.261 54.000 0.016 0.000 0.842 112 D CB -0.039 40.774 40.800 0.021 0.000 0.957 112 D HN 0.370 nan 8.370 nan 0.000 0.484 113 L N -2.977 118.249 121.223 0.006 0.000 2.838 113 L HA 0.541 4.825 4.340 -0.095 0.000 0.266 113 L C -0.924 175.947 176.870 0.003 0.000 1.040 113 L CA -1.399 53.441 54.840 0.001 0.000 0.906 113 L CB 1.743 43.798 42.059 -0.007 0.000 1.501 113 L HN -0.217 nan 8.230 nan 0.000 0.407 114 V N -1.719 118.194 119.914 -0.001 0.000 3.001 114 V HA 0.987 5.050 4.120 -0.095 0.000 0.314 114 V C -0.801 175.291 176.094 -0.002 0.000 1.099 114 V CA -0.863 61.435 62.300 -0.003 0.000 0.989 114 V CB 1.907 33.723 31.823 -0.012 0.000 1.040 114 V HN 0.735 nan 8.190 nan 0.000 0.434 115 V N 1.555 121.468 119.914 -0.001 0.000 2.531 115 V HA 0.822 4.885 4.120 -0.095 0.000 0.301 115 V C 0.578 176.665 176.094 -0.012 0.000 1.034 115 V CA 0.123 62.426 62.300 0.006 0.000 0.865 115 V CB 1.642 33.489 31.823 0.039 0.000 0.995 115 V HN 1.319 nan 8.190 nan 0.000 0.424 116 G N 4.719 113.512 108.800 -0.011 0.000 2.437 116 G HA2 0.683 4.586 3.960 -0.095 0.000 0.315 116 G HA3 0.683 4.586 3.960 -0.095 0.000 0.315 116 G C -0.625 174.271 174.900 -0.006 0.000 1.210 116 G CA -0.494 44.594 45.100 -0.020 0.000 0.943 116 G HN 0.661 nan 8.290 nan 0.000 0.471 117 I N 2.461 123.029 120.570 -0.002 0.000 2.301 117 I HA 0.479 4.592 4.170 -0.095 0.000 0.292 117 I C 0.706 176.844 176.117 0.035 0.000 1.046 117 I CA 0.135 61.446 61.300 0.019 0.000 1.282 117 I CB 0.723 38.740 38.000 0.028 0.000 1.409 117 I HN 0.847 nan 8.210 nan 0.000 0.484 118 A N 4.386 127.219 122.820 0.021 0.000 2.435 118 A HA -0.134 4.129 4.320 -0.095 0.000 0.686 118 A C 0.930 178.473 177.584 -0.068 0.000 0.138 118 A CA 0.076 52.120 52.037 0.011 0.000 0.024 118 A CB -1.310 17.748 19.000 0.097 0.000 3.974 118 A HN 0.739 nan 8.150 nan 0.000 0.548 119 T N 1.967 116.460 114.554 -0.102 0.000 2.665 119 T HA -0.075 4.218 4.350 -0.095 0.000 0.268 119 T C -0.535 174.036 174.700 -0.216 0.000 1.035 119 T CA 2.514 64.537 62.100 -0.128 0.000 1.151 119 T CB -0.856 67.953 68.868 -0.099 0.000 0.862 119 T HN 0.656 nan 8.240 nan 0.000 0.438 120 P HA 0.075 nan 4.420 nan 0.000 0.218 120 P C 1.353 178.489 177.300 -0.273 0.000 1.149 120 P CA 0.990 63.787 63.100 -0.504 0.000 0.817 120 P CB -0.146 30.818 31.700 -1.226 0.000 0.785 121 A N 0.139 122.850 122.820 -0.182 0.000 1.872 121 A HA -0.021 4.242 4.320 -0.095 0.000 0.214 121 A C 2.312 179.867 177.584 -0.048 0.000 1.187 121 A CA 1.838 53.854 52.037 -0.034 0.000 0.614 121 A CB -1.561 17.455 19.000 0.026 0.000 0.826 121 A HN 0.172 nan 8.150 nan 0.000 0.442 122 A N -0.614 122.173 122.820 -0.056 0.000 1.933 122 A HA -0.213 4.050 4.320 -0.095 0.000 0.218 122 A C 2.118 179.676 177.584 -0.043 0.000 1.175 122 A CA 1.681 53.694 52.037 -0.040 0.000 0.628 122 A CB -0.578 18.403 19.000 -0.032 0.000 0.814 122 A HN 0.651 nan 8.150 nan 0.000 0.444 123 Q N -0.808 118.955 119.800 -0.061 0.000 2.124 123 Q HA -0.103 4.181 4.340 -0.095 0.000 0.202 123 Q C 2.223 178.199 176.000 -0.041 0.000 0.977 123 Q CA 1.147 56.919 55.803 -0.053 0.000 0.850 123 Q CB -0.432 28.264 28.738 -0.069 0.000 0.901 123 Q HN 0.693 nan 8.270 nan 0.000 0.429 124 G N 0.936 109.710 108.800 -0.043 0.000 2.421 124 G HA2 -0.228 3.675 3.960 -0.095 0.000 0.216 124 G HA3 -0.228 3.675 3.960 -0.095 0.000 0.216 124 G C 1.393 176.280 174.900 -0.021 0.000 1.171 124 G CA 0.589 45.673 45.100 -0.025 0.000 0.775 124 G HN 0.169 nan 8.290 nan 0.000 0.543 125 L N 0.600 121.809 121.223 -0.024 0.000 2.056 125 L HA 0.009 4.293 4.340 -0.095 0.000 0.207 125 L C 3.374 180.234 176.870 -0.017 0.000 1.078 125 L CA 0.993 55.820 54.840 -0.021 0.000 0.749 125 L CB -0.385 41.660 42.059 -0.023 0.000 0.901 125 L HN 0.292 nan 8.230 nan 0.000 0.433 126 A N -0.897 121.912 122.820 -0.018 0.000 2.015 126 A HA -0.147 4.116 4.320 -0.095 0.000 0.219 126 A C 2.468 180.045 177.584 -0.012 0.000 1.163 126 A CA 1.843 53.872 52.037 -0.014 0.000 0.646 126 A CB -0.412 18.579 19.000 -0.014 0.000 0.806 126 A HN 0.368 nan 8.150 nan 0.000 0.448 127 S N -0.417 115.275 115.700 -0.014 0.000 2.414 127 S HA 0.106 4.519 4.470 -0.095 0.000 0.227 127 S C 2.152 176.747 174.600 -0.009 0.000 1.022 127 S CA 0.847 59.041 58.200 -0.011 0.000 0.958 127 S CB -0.202 62.991 63.200 -0.012 0.000 0.797 127 S HN 0.759 nan 8.310 nan 0.000 0.493 128 A N 0.217 123.031 122.820 -0.010 0.000 2.067 128 A HA 0.192 4.455 4.320 -0.095 0.000 0.217 128 A C 1.192 178.772 177.584 -0.007 0.000 1.156 128 A CA 0.899 52.930 52.037 -0.009 0.000 0.683 128 A CB 0.043 19.036 19.000 -0.011 0.000 0.808 128 A HN 0.374 nan 8.150 nan 0.000 0.455 129 T N -1.515 113.035 114.554 -0.007 0.000 2.993 129 T HA 0.435 4.728 4.350 -0.095 0.000 0.312 129 T C -0.242 174.456 174.700 -0.005 0.000 1.115 129 T CA -0.682 61.415 62.100 -0.005 0.000 1.027 129 T CB 1.032 69.897 68.868 -0.005 0.000 1.116 129 T HN -0.005 nan 8.240 nan 0.000 0.464 130 K N 2.278 122.676 120.400 -0.003 0.000 2.358 130 K HA 0.182 4.445 4.320 -0.095 0.000 0.200 130 K C 0.482 177.082 176.600 -0.002 0.000 1.030 130 K CA 0.444 56.730 56.287 -0.003 0.000 1.097 130 K CB 0.665 33.164 32.500 -0.002 0.000 0.862 130 K HN 0.766 nan 8.250 nan 0.000 0.534 131 D N -0.849 119.550 120.400 -0.001 0.000 2.469 131 D HA 0.001 4.584 4.640 -0.095 0.000 0.240 131 D C 0.571 176.871 176.300 -0.000 0.000 1.087 131 D CA -0.346 53.654 54.000 -0.000 0.000 0.876 131 D CB -0.246 40.555 40.800 0.001 0.000 1.160 131 D HN -0.096 nan 8.370 nan 0.000 0.497 132 L N 1.951 123.174 121.223 -0.001 0.000 2.380 132 L HA 0.418 4.701 4.340 -0.095 0.000 0.273 132 L C -2.531 174.338 176.870 -0.002 0.000 1.138 132 L CA -1.946 52.893 54.840 -0.001 0.000 0.832 132 L CB 0.643 42.702 42.059 -0.001 0.000 1.124 132 L HN -0.253 nan 8.230 nan 0.000 0.454 133 P HA 0.071 nan 4.420 nan 0.000 0.264 133 P C -1.285 176.013 177.300 -0.004 0.000 1.193 133 P CA 0.061 63.159 63.100 -0.003 0.000 0.763 133 P CB 0.638 32.335 31.700 -0.005 0.000 0.810 134 V N 5.572 125.484 119.914 -0.004 0.000 2.409 134 V HA 0.320 4.383 4.120 -0.095 0.000 0.291 134 V C 0.392 176.484 176.094 -0.003 0.000 1.020 134 V CA -0.511 61.786 62.300 -0.005 0.000 0.848 134 V CB 1.331 33.150 31.823 -0.007 0.000 0.990 134 V HN 0.387 nan 8.190 nan 0.000 0.430 138 A N 1.041 123.856 122.820 -0.008 0.000 2.514 138 A HA -0.049 4.214 4.320 -0.095 0.000 0.290 138 A C -0.439 177.151 177.584 0.010 0.000 1.435 138 A CA 0.941 52.971 52.037 -0.011 0.000 0.728 138 A CB -2.236 16.747 19.000 -0.028 0.000 1.128 138 A HN 1.688 nan 8.150 nan 0.000 0.394 139 I N 1.314 121.896 120.570 0.020 0.000 2.312 139 I HA 0.350 4.463 4.170 -0.095 0.000 0.290 139 I C 1.672 177.813 176.117 0.041 0.000 1.008 139 I CA 0.656 61.967 61.300 0.019 0.000 1.226 139 I CB 1.263 39.270 38.000 0.012 0.000 1.371 139 I HN 0.460 nan 8.210 nan 0.000 0.468 140 T N 2.779 117.355 114.554 0.037 0.000 2.821 140 T HA -0.121 4.172 4.350 -0.095 0.000 0.267 140 T C 0.539 175.292 174.700 0.089 0.000 1.046 140 T CA 1.498 63.634 62.100 0.060 0.000 1.139 140 T CB -0.137 68.749 68.868 0.031 0.000 0.871 140 T HN 0.555 nan 8.240 nan 0.000 0.454 141 D N 0.208 120.647 120.400 0.065 0.000 2.405 141 D HA 0.274 4.858 4.640 -0.095 0.000 0.264 141 D C -2.213 174.115 176.300 0.047 0.000 1.240 141 D CA -2.260 51.784 54.000 0.073 0.000 0.893 141 D CB 1.312 42.154 40.800 0.070 0.000 1.198 141 D HN -0.051 nan 8.370 nan 0.000 0.514 142 P HA -0.017 nan 4.420 nan 0.000 0.218 142 P C 1.654 178.968 177.300 0.023 0.000 1.149 142 P CA 0.711 63.828 63.100 0.029 0.000 0.817 142 P CB 0.545 32.264 31.700 0.032 0.000 0.785 143 I N -0.725 119.862 120.570 0.029 0.000 2.233 143 I HA -0.110 4.003 4.170 -0.095 0.000 0.243 143 I C 2.534 178.663 176.117 0.021 0.000 1.093 143 I CA 1.729 63.042 61.300 0.022 0.000 1.380 143 I CB -1.247 36.767 38.000 0.024 0.000 1.067 143 I HN -0.026 nan 8.210 nan 0.000 0.413 144 G N 0.406 109.223 108.800 0.027 0.000 2.443 144 G HA2 -0.154 3.749 3.960 -0.095 0.000 0.219 144 G HA3 -0.154 3.749 3.960 -0.095 0.000 0.219 144 G C 1.658 176.567 174.900 0.016 0.000 1.131 144 G CA 0.683 45.797 45.100 0.025 0.000 0.775 144 G HN 0.484 nan 8.290 nan 0.000 0.547 145 A N -0.057 122.770 122.820 0.012 0.000 2.235 145 A HA 0.201 4.464 4.320 -0.095 0.000 0.208 145 A C 1.304 178.886 177.584 -0.003 0.000 1.172 145 A CA 0.776 52.813 52.037 -0.001 0.000 0.786 145 A CB -0.611 18.384 19.000 -0.008 0.000 0.804 145 A HN 0.519 nan 8.150 nan 0.000 0.479 146 N N -1.650 117.052 118.700 0.003 0.000 2.747 146 N HA -0.167 4.516 4.740 -0.095 0.000 0.249 146 N C 0.462 175.971 175.510 -0.001 0.000 1.107 146 N CA 0.603 53.654 53.050 0.001 0.000 0.707 146 N CB -0.903 37.584 38.487 -0.001 0.000 1.054 146 N HN 0.524 nan 8.380 nan 0.000 0.555 147 L N -0.346 120.877 121.223 0.000 0.000 2.357 147 L HA 0.194 4.477 4.340 -0.095 0.000 0.211 147 L C 0.876 177.748 176.870 0.003 0.000 1.075 147 L CA 0.619 55.459 54.840 -0.001 0.000 0.830 147 L CB 0.541 42.599 42.059 -0.002 0.000 0.996 147 L HN 0.231 nan 8.230 nan 0.000 0.467 148 V N -4.566 115.352 119.914 0.006 0.000 3.007 148 V HA 0.342 4.405 4.120 -0.095 0.000 0.311 148 V C 0.473 176.571 176.094 0.007 0.000 1.120 148 V CA -0.992 61.312 62.300 0.007 0.000 0.980 148 V CB 2.187 34.016 31.823 0.011 0.000 1.033 148 V HN 0.060 nan 8.190 nan 0.000 0.429 149 K N 1.286 121.690 120.400 0.006 0.000 2.062 149 K HA 0.048 4.311 4.320 -0.095 0.000 0.205 149 K C 0.344 176.948 176.600 0.006 0.000 1.051 149 K CA 2.001 58.292 56.287 0.005 0.000 0.941 149 K CB 0.132 32.634 32.500 0.004 0.000 0.719 149 K HN 1.075 nan 8.250 nan 0.000 0.440 150 D N -2.977 117.427 120.400 0.006 0.000 2.643 150 D HA 0.070 4.653 4.640 -0.095 0.000 0.283 150 D C 0.462 176.766 176.300 0.007 0.000 1.242 150 D CA -0.710 53.293 54.000 0.006 0.000 0.863 150 D CB 0.332 41.134 40.800 0.003 0.000 1.382 150 D HN -0.090 nan 8.370 nan 0.000 0.444 151 L N -0.972 120.255 121.223 0.006 0.000 2.217 151 L HA 0.069 4.352 4.340 -0.095 0.000 0.211 151 L C 2.083 178.956 176.870 0.004 0.000 1.107 151 L CA 0.834 55.678 54.840 0.008 0.000 0.783 151 L CB -0.368 41.694 42.059 0.005 0.000 0.919 151 L HN 0.400 nan 8.230 nan 0.000 0.442 152 K N 1.720 122.120 120.400 0.001 0.000 2.099 152 K HA 0.008 4.271 4.320 -0.095 0.000 0.203 152 K C 0.908 177.509 176.600 0.001 0.000 1.047 152 K CA 1.239 57.525 56.287 -0.001 0.000 0.963 152 K CB 0.119 32.617 32.500 -0.004 0.000 0.759 152 K HN -0.016 nan 8.250 nan 0.000 0.451 153 K N 1.117 121.518 120.400 0.001 0.000 2.592 153 K HA 0.336 4.599 4.320 -0.095 0.000 0.212 153 K C -2.570 174.032 176.600 0.003 0.000 1.013 153 K CA -1.549 54.739 56.287 0.002 0.000 1.034 153 K CB 0.932 33.432 32.500 0.001 0.000 1.292 153 K HN -0.015 nan 8.250 nan 0.000 0.521 154 P HA -0.157 nan 4.420 nan 0.000 0.216 154 P C 1.207 178.509 177.300 0.004 0.000 1.150 154 P CA 2.662 65.765 63.100 0.005 0.000 0.843 154 P CB 0.358 32.062 31.700 0.006 0.000 0.787 155 G N -2.945 105.857 108.800 0.003 0.000 2.199 155 G HA2 -0.140 3.763 3.960 -0.095 0.000 0.254 155 G HA3 -0.140 3.763 3.960 -0.095 0.000 0.254 155 G C 0.584 175.485 174.900 0.002 0.000 0.982 155 G CA 0.042 45.143 45.100 0.002 0.000 0.632 155 G HN 0.743 nan 8.290 nan 0.000 0.529 156 G N -0.148 108.653 108.800 0.002 0.000 3.214 156 G HA2 0.529 4.433 3.960 -0.095 0.000 0.188 156 G HA3 0.529 4.433 3.960 -0.095 0.000 0.188 156 G C 0.568 175.468 174.900 0.001 0.000 1.126 156 G CA 0.611 45.712 45.100 0.001 0.000 0.796 156 G HN 0.745 nan 8.290 nan 0.000 0.631 157 N N -0.236 118.464 118.700 -0.000 0.000 2.322 157 N HA 0.079 4.762 4.740 -0.095 0.000 0.194 157 N C -0.241 175.268 175.510 -0.001 0.000 1.126 157 N CA 0.122 53.172 53.050 -0.001 0.000 0.845 157 N CB 0.860 39.346 38.487 -0.001 0.000 0.976 157 N HN 0.155 nan 8.380 nan 0.000 0.475 158 V N 0.153 120.067 119.914 0.000 0.000 2.495 158 V HA 0.529 4.592 4.120 -0.095 0.000 0.298 158 V C 0.108 176.204 176.094 0.004 0.000 1.031 158 V CA -0.521 61.780 62.300 0.001 0.000 0.871 158 V CB 1.380 33.203 31.823 -0.000 0.000 0.988 158 V HN 0.275 nan 8.190 nan 0.000 0.432 159 T N 2.184 116.741 114.554 0.006 0.000 2.681 159 T HA 0.917 5.210 4.350 -0.095 0.000 0.296 159 T C -0.144 174.565 174.700 0.015 0.000 1.157 159 T CA 0.472 62.578 62.100 0.011 0.000 1.025 159 T CB 1.809 70.682 68.868 0.009 0.000 1.441 159 T HN 1.479 nan 8.240 nan 0.000 0.504 160 G N -0.123 108.691 108.800 0.024 0.000 2.347 160 G HA2 0.317 4.220 3.960 -0.095 0.000 0.224 160 G HA3 0.317 4.220 3.960 -0.095 0.000 0.224 160 G C -1.766 173.166 174.900 0.054 0.000 1.318 160 G CA 0.061 45.180 45.100 0.031 0.000 1.016 160 G HN 1.026 nan 8.290 nan 0.000 0.469 161 V N 0.738 120.687 119.914 0.059 0.000 2.555 161 V HA 0.755 4.819 4.120 -0.095 0.000 0.302 161 V C 0.076 176.220 176.094 0.084 0.000 1.038 161 V CA -0.034 62.324 62.300 0.097 0.000 0.887 161 V CB 1.451 33.315 31.823 0.069 0.000 0.991 161 V HN 1.169 nan 8.190 nan 0.000 0.434 162 S N 2.935 118.719 115.700 0.140 0.000 2.502 162 S HA 0.493 4.906 4.470 -0.095 0.000 0.304 162 S C -1.046 173.658 174.600 0.173 0.000 1.097 162 S CA -0.846 57.429 58.200 0.126 0.000 1.045 162 S CB 1.164 64.437 63.200 0.123 0.000 1.019 162 S HN 0.883 nan 8.310 nan 0.000 0.481 163 D N 3.323 123.791 120.400 0.114 0.000 2.467 163 D HA 0.114 4.698 4.640 -0.095 0.000 0.220 163 D C -0.067 176.320 176.300 0.145 0.000 1.103 163 D CA -0.397 53.675 54.000 0.120 0.000 0.886 163 D CB 0.117 40.930 40.800 0.022 0.000 1.025 163 D HN 0.651 nan 8.370 nan 0.000 0.514 164 H N 2.648 121.785 119.070 0.112 0.000 2.803 164 H HA 0.077 4.575 4.556 -0.098 0.000 0.330 164 H C -0.523 174.867 175.328 0.104 0.000 1.057 164 H CA -0.284 55.825 56.048 0.100 0.000 1.458 164 H CB 0.827 30.648 29.762 0.099 0.000 1.470 164 H HN 0.284 nan 8.280 nan 0.000 0.560 165 N N 6.429 124.878 118.700 -0.418 0.000 2.475 165 N HA 0.065 4.748 4.740 -0.095 0.000 0.267 165 N C -2.382 172.999 175.510 -0.215 0.000 1.169 165 N CA -1.378 51.546 53.050 -0.211 0.000 0.947 165 N CB 0.792 39.235 38.487 -0.073 0.000 1.061 165 N HN 0.402 nan 8.380 nan 0.000 0.466 166 P HA 0.137 nan 4.420 nan 0.000 0.231 166 P C -0.216 177.106 177.300 0.037 0.000 1.811 166 P CA -0.128 63.002 63.100 0.050 0.000 1.051 166 P CB 0.350 32.094 31.700 0.075 0.000 1.951 167 A N 2.758 125.598 122.820 0.033 0.000 1.877 167 A HA -0.238 4.026 4.320 -0.095 0.000 0.216 167 A C 2.326 179.789 177.584 -0.202 0.000 1.186 167 A CA 1.593 53.676 52.037 0.078 0.000 0.620 167 A CB -1.072 18.046 19.000 0.197 0.000 0.822 167 A HN 0.403 nan 8.150 nan 0.000 0.443 168 Q N -0.899 118.557 119.800 -0.574 0.000 2.061 168 Q HA -0.318 3.966 4.340 -0.095 0.000 0.204 168 Q C 2.162 177.960 176.000 -0.338 0.000 0.984 168 Q CA 2.173 57.495 55.803 -0.802 0.000 0.846 168 Q CB -0.178 27.959 28.738 -1.000 0.000 0.902 168 Q HN 0.697 nan 8.270 nan 0.000 0.421 169 Q N 0.228 119.915 119.800 -0.189 0.000 2.124 169 Q HA -0.179 4.104 4.340 -0.095 0.000 0.202 169 Q C 1.999 177.979 176.000 -0.034 0.000 0.977 169 Q CA 1.889 57.644 55.803 -0.080 0.000 0.850 169 Q CB -0.024 28.700 28.738 -0.024 0.000 0.901 169 Q HN 0.477 nan 8.270 nan 0.000 0.429 170 Q N -0.584 119.222 119.800 0.010 0.000 2.079 170 Q HA -0.108 4.175 4.340 -0.095 0.000 0.200 170 Q C 2.140 178.126 176.000 -0.023 0.000 0.974 170 Q CA 1.425 57.278 55.803 0.083 0.000 0.840 170 Q CB -0.064 28.830 28.738 0.261 0.000 0.898 170 Q HN 0.221 nan 8.270 nan 0.000 0.430 171 V N 1.384 121.222 119.914 -0.126 0.000 2.287 171 V HA -0.288 3.775 4.120 -0.095 0.000 0.248 171 V C 1.884 177.875 176.094 -0.171 0.000 1.053 171 V CA 2.072 64.222 62.300 -0.250 0.000 1.027 171 V CB -0.496 31.096 31.823 -0.385 0.000 0.646 171 V HN 0.371 nan 8.190 nan 0.000 0.447 172 E N -0.324 119.796 120.200 -0.132 0.000 2.110 172 E HA -0.256 4.037 4.350 -0.095 0.000 0.193 172 E C 2.092 178.662 176.600 -0.051 0.000 0.988 172 E CA 1.380 57.729 56.400 -0.085 0.000 0.804 172 E CB -0.241 29.416 29.700 -0.071 0.000 0.745 172 E HN 0.421 nan 8.360 nan 0.000 0.458 173 L N 0.949 122.152 121.223 -0.033 0.000 2.056 173 L HA -0.133 4.150 4.340 -0.095 0.000 0.207 173 L C 1.989 178.860 176.870 0.002 0.000 1.078 173 L CA 1.472 56.327 54.840 0.025 0.000 0.749 173 L CB -0.213 41.901 42.059 0.091 0.000 0.901 173 L HN 0.121 nan 8.230 nan 0.000 0.433 174 I N -0.575 119.887 120.570 -0.179 0.000 2.163 174 I HA -0.299 3.814 4.170 -0.095 0.000 0.243 174 I C 2.346 178.414 176.117 -0.082 0.000 1.085 174 I CA 1.108 62.221 61.300 -0.312 0.000 1.347 174 I CB -0.497 37.199 38.000 -0.506 0.000 1.044 174 I HN 0.199 nan 8.210 nan 0.000 0.408 175 K N 0.851 121.205 120.400 -0.077 0.000 2.097 175 K HA -0.104 4.159 4.320 -0.095 0.000 0.206 175 K C 2.143 178.743 176.600 0.001 0.000 1.049 175 K CA 1.619 57.884 56.287 -0.037 0.000 0.933 175 K CB -0.424 32.045 32.500 -0.051 0.000 0.717 175 K HN 0.365 nan 8.250 nan 0.000 0.442 176 A N 0.655 123.483 122.820 0.013 0.000 1.903 176 A HA -0.050 4.213 4.320 -0.095 0.000 0.213 176 A C 2.114 179.733 177.584 0.059 0.000 1.185 176 A CA 0.753 52.809 52.037 0.031 0.000 0.628 176 A CB -0.263 18.754 19.000 0.029 0.000 0.830 176 A HN 0.186 nan 8.150 nan 0.000 0.446 177 L N -0.060 121.222 121.223 0.099 0.000 2.202 177 L HA 0.119 4.402 4.340 -0.095 0.000 0.205 177 L C 0.990 177.944 176.870 0.139 0.000 1.083 177 L CA 2.135 57.055 54.840 0.133 0.000 0.790 177 L CB 0.012 42.196 42.059 0.208 0.000 0.942 177 L HN 0.387 nan 8.230 nan 0.000 0.452 178 T N -3.133 111.519 114.554 0.163 0.000 3.327 178 T HA 0.393 4.686 4.350 -0.095 0.000 0.373 178 T C -1.972 172.782 174.700 0.090 0.000 1.589 178 T CA -1.448 60.739 62.100 0.145 0.000 1.497 178 T CB 0.528 69.535 68.868 0.231 0.000 1.032 178 T HN 0.062 nan 8.240 nan 0.000 0.640 179 P HA -0.010 nan 4.420 nan 0.000 0.230 179 P C 0.927 178.249 177.300 0.036 0.000 1.158 179 P CA 0.556 63.679 63.100 0.038 0.000 0.769 179 P CB 0.216 31.933 31.700 0.029 0.000 0.807 180 N N -0.283 118.445 118.700 0.047 0.000 2.467 180 N HA -0.010 4.673 4.740 -0.095 0.000 0.184 180 N C 0.000 175.540 175.510 0.050 0.000 1.106 180 N CA 0.083 53.159 53.050 0.043 0.000 0.892 180 N CB -0.341 38.172 38.487 0.042 0.000 0.969 180 N HN -0.145 nan 8.380 nan 0.000 0.454 181 V N 1.603 121.555 119.914 0.063 0.000 2.479 181 V HA 0.049 4.112 4.120 -0.095 0.000 0.281 181 V C 1.027 177.149 176.094 0.046 0.000 1.031 181 V CA 0.388 62.731 62.300 0.071 0.000 1.038 181 V CB 1.181 33.065 31.823 0.102 0.000 0.981 181 V HN 0.237 nan 8.190 nan 0.000 0.478 182 K N 2.177 122.606 120.400 0.049 0.000 2.306 182 K HA 0.143 4.406 4.320 -0.095 0.000 0.200 182 K C 0.562 177.188 176.600 0.043 0.000 1.083 182 K CA 0.453 56.761 56.287 0.035 0.000 0.959 182 K CB 0.591 33.111 32.500 0.033 0.000 0.994 182 K HN 0.766 nan 8.250 nan 0.000 0.492 183 T N -0.301 114.294 114.554 0.069 0.000 2.807 183 T HA 0.617 4.910 4.350 -0.095 0.000 0.279 183 T C -0.257 174.523 174.700 0.134 0.000 0.993 183 T CA -0.766 61.391 62.100 0.095 0.000 0.970 183 T CB 1.446 70.376 68.868 0.103 0.000 0.950 183 T HN -0.072 nan 8.240 nan 0.000 0.441 184 I N 2.239 122.909 120.570 0.166 0.000 2.441 184 I HA 0.577 4.690 4.170 -0.095 0.000 0.295 184 I C 0.819 177.118 176.117 0.304 0.000 0.994 184 I CA -0.995 60.446 61.300 0.235 0.000 1.144 184 I CB 1.878 40.041 38.000 0.272 0.000 1.314 184 I HN 0.933 nan 8.210 nan 0.000 0.445 185 G N 4.411 113.406 108.800 0.324 0.000 2.319 185 G HA2 0.597 4.500 3.960 -0.095 0.000 0.308 185 G HA3 0.597 4.500 3.960 -0.095 0.000 0.308 185 G C -0.419 174.757 174.900 0.459 0.000 1.117 185 G CA -0.422 44.945 45.100 0.444 0.000 0.903 185 G HN 0.741 nan 8.290 nan 0.000 0.436 186 A N 2.906 126.058 122.820 0.554 0.000 2.279 186 A HA 0.556 4.819 4.320 -0.095 0.000 0.306 186 A C -0.350 177.561 177.584 0.546 0.000 1.300 186 A CA -0.450 51.924 52.037 0.563 0.000 0.925 186 A CB 0.651 19.993 19.000 0.569 0.000 1.152 186 A HN 0.815 nan 8.150 nan 0.000 0.544 187 L N 5.005 126.433 121.223 0.342 0.000 2.272 187 L HA 0.779 5.062 4.340 -0.095 0.000 0.289 187 L C -0.659 176.359 176.870 0.247 0.000 1.032 187 L CA -0.129 54.869 54.840 0.264 0.000 0.810 187 L CB 0.250 42.382 42.059 0.121 0.000 1.205 187 L HN 0.724 nan 8.230 nan 0.000 0.422 188 Y N 1.309 121.622 120.300 0.023 0.000 2.750 188 Y HA 0.596 5.089 4.550 -0.095 0.000 0.335 188 Y C -1.168 174.741 175.900 0.015 0.000 1.252 188 Y CA -1.186 56.900 58.100 -0.023 0.000 1.064 188 Y CB 0.727 39.163 38.460 -0.041 0.000 1.321 188 Y HN 0.458 nan 8.280 nan 0.000 0.451 189 S N 0.545 116.259 115.700 0.023 0.000 2.508 189 S HA 0.308 4.722 4.470 -0.095 0.000 0.284 189 S C 0.782 175.336 174.600 -0.076 0.000 1.192 189 S CA -0.058 58.097 58.200 -0.074 0.000 1.070 189 S CB 0.793 64.009 63.200 0.025 0.000 1.004 189 S HN 1.023 nan 8.310 nan 0.000 0.493 190 S N 3.025 118.631 115.700 -0.156 0.000 2.555 190 S HA -0.081 4.332 4.470 -0.095 0.000 0.230 190 S C 1.633 176.240 174.600 0.012 0.000 0.978 190 S CA 0.854 59.020 58.200 -0.056 0.000 0.934 190 S CB -0.497 62.654 63.200 -0.082 0.000 0.766 190 S HN 0.833 nan 8.310 nan 0.000 0.533 191 S N 0.647 116.356 115.700 0.014 0.000 2.562 191 S HA 0.142 4.555 4.470 -0.095 0.000 0.221 191 S C 0.287 174.895 174.600 0.014 0.000 0.975 191 S CA -0.346 57.867 58.200 0.022 0.000 0.918 191 S CB -0.288 62.935 63.200 0.038 0.000 0.772 191 S HN 0.602 nan 8.310 nan 0.000 0.531 192 E N 1.326 121.549 120.200 0.039 0.000 2.114 192 E HA 0.243 4.536 4.350 -0.095 0.000 0.266 192 E C -0.570 176.051 176.600 0.036 0.000 0.896 192 E CA -0.502 55.907 56.400 0.015 0.000 0.750 192 E CB 1.385 31.104 29.700 0.032 0.000 1.121 192 E HN 0.116 nan 8.360 nan 0.000 0.413 193 D N 2.268 122.669 120.400 0.002 0.000 2.149 193 D HA -0.193 4.390 4.640 -0.095 0.000 0.198 193 D C 1.577 177.890 176.300 0.022 0.000 0.990 193 D CA 1.089 55.098 54.000 0.015 0.000 0.839 193 D CB 0.056 40.854 40.800 -0.003 0.000 0.948 193 D HN 0.525 nan 8.370 nan 0.000 0.460 194 N N 0.599 119.302 118.700 0.006 0.000 2.137 194 N HA -0.142 4.541 4.740 -0.095 0.000 0.190 194 N C 1.596 177.116 175.510 0.016 0.000 1.017 194 N CA 1.100 54.157 53.050 0.011 0.000 0.859 194 N CB -0.572 37.914 38.487 -0.003 0.000 1.002 194 N HN 0.012 nan 8.380 nan 0.000 0.428 195 S N 0.564 116.283 115.700 0.031 0.000 2.414 195 S HA 0.011 4.424 4.470 -0.095 0.000 0.227 195 S C 2.458 177.039 174.600 -0.032 0.000 1.022 195 S CA 1.390 59.597 58.200 0.011 0.000 0.958 195 S CB -0.226 63.046 63.200 0.120 0.000 0.797 195 S HN 0.781 nan 8.310 nan 0.000 0.493 196 K N 1.530 121.960 120.400 0.050 0.000 2.044 196 K HA -0.151 4.112 4.320 -0.095 0.000 0.210 196 K C 2.172 178.779 176.600 0.012 0.000 1.049 196 K CA 2.224 58.539 56.287 0.046 0.000 0.927 196 K CB -1.965 30.587 32.500 0.085 0.000 0.713 196 K HN 0.429 nan 8.250 nan 0.000 0.443 197 T N 0.946 115.519 114.554 0.031 0.000 2.746 197 T HA -0.163 4.130 4.350 -0.095 0.000 0.267 197 T C 2.256 176.994 174.700 0.062 0.000 1.039 197 T CA 1.577 63.706 62.100 0.048 0.000 1.142 197 T CB -0.204 68.700 68.868 0.059 0.000 0.866 197 T HN 0.650 nan 8.240 nan 0.000 0.444 198 Q N 0.205 120.041 119.800 0.060 0.000 2.119 198 Q HA -0.046 4.237 4.340 -0.095 0.000 0.201 198 Q C 2.571 178.710 176.000 0.232 0.000 0.972 198 Q CA 1.002 56.886 55.803 0.135 0.000 0.847 198 Q CB -0.333 28.476 28.738 0.117 0.000 0.903 198 Q HN 0.336 nan 8.270 nan 0.000 0.433 199 V N 1.345 121.319 119.914 0.101 0.000 2.343 199 V HA -0.272 3.791 4.120 -0.095 0.000 0.247 199 V C 1.898 178.035 176.094 0.071 0.000 1.051 199 V CA 1.979 64.324 62.300 0.076 0.000 1.036 199 V CB -0.513 31.115 31.823 -0.325 0.000 0.654 199 V HN 0.360 nan 8.190 nan 0.000 0.451 200 E N -0.070 120.152 120.200 0.037 0.000 2.038 200 E HA -0.255 4.038 4.350 -0.095 0.000 0.195 200 E C 2.281 178.897 176.600 0.027 0.000 1.000 200 E CA 1.681 58.097 56.400 0.026 0.000 0.803 200 E CB -0.175 29.538 29.700 0.022 0.000 0.750 200 E HN 0.678 nan 8.360 nan 0.000 0.448 201 E N 0.020 120.265 120.200 0.074 0.000 2.072 201 E HA -0.173 4.120 4.350 -0.095 0.000 0.191 201 E C 1.913 178.586 176.600 0.121 0.000 0.985 201 E CA 0.729 57.185 56.400 0.094 0.000 0.801 201 E CB -0.170 29.641 29.700 0.184 0.000 0.750 201 E HN 0.190 nan 8.360 nan 0.000 0.452 202 F N 2.203 122.117 119.950 -0.060 0.000 2.134 202 F HA -0.184 4.286 4.527 -0.095 0.000 0.299 202 F C 2.323 177.977 175.800 -0.243 0.000 1.097 202 F CA 1.583 59.429 58.000 -0.257 0.000 1.264 202 F CB 0.055 38.565 39.000 -0.816 0.000 1.001 202 F HN -0.216 nan 8.300 nan 0.000 0.479 203 K N 0.257 120.610 120.400 -0.079 0.000 2.057 203 K HA -0.176 4.087 4.320 -0.095 0.000 0.207 203 K C 2.223 178.708 176.600 -0.192 0.000 1.049 203 K CA 1.213 57.424 56.287 -0.127 0.000 0.931 203 K CB -0.423 32.065 32.500 -0.019 0.000 0.714 203 K HN 0.340 nan 8.250 nan 0.000 0.440 204 A N 0.233 122.945 122.820 -0.180 0.000 1.877 204 A HA -0.169 4.094 4.320 -0.095 0.000 0.216 204 A C 1.925 179.327 177.584 -0.303 0.000 1.186 204 A CA 1.356 53.248 52.037 -0.242 0.000 0.620 204 A CB -0.847 17.981 19.000 -0.287 0.000 0.822 204 A HN 0.402 nan 8.150 nan 0.000 0.443 205 Y N -0.120 120.030 120.300 -0.251 0.000 2.200 205 Y HA -0.052 4.441 4.550 -0.095 0.000 0.290 205 Y C 2.937 178.617 175.900 -0.368 0.000 1.137 205 Y CA 0.746 58.675 58.100 -0.285 0.000 1.163 205 Y CB -0.670 37.608 38.460 -0.303 0.000 0.988 205 Y HN 0.326 nan 8.280 nan 0.000 0.518 206 A N 0.342 122.922 122.820 -0.400 0.000 1.902 206 A HA -0.217 4.046 4.320 -0.095 0.000 0.217 206 A C 2.230 179.672 177.584 -0.236 0.000 1.181 206 A CA 2.304 54.073 52.037 -0.446 0.000 0.623 206 A CB -1.215 17.392 19.000 -0.657 0.000 0.818 206 A HN 0.472 nan 8.150 nan 0.000 0.443 207 E N 0.342 120.426 120.200 -0.194 0.000 2.077 207 E HA -0.228 4.066 4.350 -0.095 0.000 0.193 207 E C 2.000 178.539 176.600 -0.103 0.000 0.989 207 E CA 1.707 58.031 56.400 -0.126 0.000 0.800 207 E CB -0.703 28.930 29.700 -0.111 0.000 0.746 207 E HN 0.741 nan 8.360 nan 0.000 0.452 208 K N -0.584 119.752 120.400 -0.107 0.000 2.147 208 K HA 0.058 4.321 4.320 -0.095 0.000 0.205 208 K C 2.242 178.807 176.600 -0.058 0.000 1.049 208 K CA 0.898 57.140 56.287 -0.074 0.000 0.936 208 K CB -0.062 32.400 32.500 -0.064 0.000 0.722 208 K HN 0.370 nan 8.250 nan 0.000 0.446 209 A N 0.042 122.817 122.820 -0.075 0.000 2.251 209 A HA 0.231 4.494 4.320 -0.095 0.000 0.209 209 A C 1.133 178.675 177.584 -0.070 0.000 1.187 209 A CA 0.680 52.673 52.037 -0.073 0.000 0.823 209 A CB -0.054 18.886 19.000 -0.099 0.000 0.846 209 A HN 0.384 nan 8.150 nan 0.000 0.486 210 G N -1.129 107.630 108.800 -0.069 0.000 2.132 210 G HA2 -0.191 3.712 3.960 -0.095 0.000 0.228 210 G HA3 -0.191 3.712 3.960 -0.095 0.000 0.228 210 G C -0.034 174.835 174.900 -0.052 0.000 1.000 210 G CA 0.347 45.416 45.100 -0.052 0.000 0.693 210 G HN 0.430 nan 8.290 nan 0.000 0.515 211 L N 0.050 121.227 121.223 -0.077 0.000 2.358 211 L HA 0.767 5.051 4.340 -0.095 0.000 0.268 211 L C 0.527 177.364 176.870 -0.055 0.000 1.032 211 L CA -0.868 53.933 54.840 -0.066 0.000 0.805 211 L CB 1.924 43.919 42.059 -0.106 0.000 1.253 211 L HN 0.098 nan 8.230 nan 0.000 0.452 212 T N 0.836 115.382 114.554 -0.014 0.000 2.856 212 T HA 0.556 4.849 4.350 -0.095 0.000 0.283 212 T C -0.615 174.113 174.700 0.047 0.000 1.008 212 T CA -0.423 61.682 62.100 0.007 0.000 0.997 212 T CB 2.016 70.899 68.868 0.025 0.000 0.992 212 T HN 0.182 nan 8.240 nan 0.000 0.454 213 V N 2.846 122.793 119.914 0.055 0.000 2.444 213 V HA 0.457 4.520 4.120 -0.095 0.000 0.294 213 V C -0.062 176.105 176.094 0.121 0.000 1.022 213 V CA -0.806 61.570 62.300 0.128 0.000 0.850 213 V CB 1.606 33.511 31.823 0.137 0.000 0.992 213 V HN 0.873 nan 8.190 nan 0.000 0.426 214 E N 2.902 123.208 120.200 0.177 0.000 2.179 214 E HA 0.569 4.862 4.350 -0.095 0.000 0.275 214 E C -0.257 176.390 176.600 0.079 0.000 0.945 214 E CA -0.530 55.920 56.400 0.084 0.000 0.792 214 E CB 1.579 31.351 29.700 0.119 0.000 1.125 214 E HN 0.815 nan 8.360 nan 0.000 0.397 215 T N 0.976 115.471 114.554 -0.098 0.000 2.845 215 T HA 0.463 4.756 4.350 -0.095 0.000 0.288 215 T C -0.382 174.118 174.700 -0.333 0.000 0.980 215 T CA -0.580 61.550 62.100 0.050 0.000 1.071 215 T CB 0.330 69.326 68.868 0.214 0.000 0.941 215 T HN 0.309 nan 8.240 nan 0.000 0.487 216 F N 1.552 121.619 119.950 0.194 0.000 2.686 216 F HA 0.569 5.038 4.527 -0.096 0.000 0.365 216 F C 0.583 176.323 175.800 -0.101 0.000 1.196 216 F CA -1.030 57.003 58.000 0.054 0.000 1.198 216 F CB 0.650 39.689 39.000 0.066 0.000 1.454 216 F HN 0.935 nan 8.300 nan 0.000 0.539 217 A N 1.789 124.494 122.820 -0.193 0.000 2.354 217 A HA 0.749 5.012 4.320 -0.095 0.000 0.269 217 A C -0.201 177.242 177.584 -0.235 0.000 1.109 217 A CA -0.476 51.230 52.037 -0.551 0.000 0.800 217 A CB 0.551 19.137 19.000 -0.690 0.000 1.045 217 A HN 0.594 nan 8.150 nan 0.000 0.489 218 V N 0.236 120.018 119.914 -0.221 0.000 2.715 218 V HA 0.675 4.739 4.120 -0.095 0.000 0.310 218 V C -2.217 173.822 176.094 -0.092 0.000 1.054 218 V CA -1.778 60.461 62.300 -0.102 0.000 0.928 218 V CB 1.836 33.628 31.823 -0.051 0.000 1.007 218 V HN 0.675 nan 8.190 nan 0.000 0.437 219 P HA 0.106 nan 4.420 nan 0.000 0.235 219 P C 0.439 177.737 177.300 -0.004 0.000 1.177 219 P CA 1.120 64.204 63.100 -0.028 0.000 0.785 219 P CB 0.486 32.176 31.700 -0.017 0.000 0.885 220 S N -3.602 112.096 115.700 -0.004 0.000 2.661 220 S HA 0.252 4.665 4.470 -0.095 0.000 0.268 220 S C 0.745 175.347 174.600 0.004 0.000 1.162 220 S CA -0.271 57.935 58.200 0.011 0.000 0.817 220 S CB 0.535 63.741 63.200 0.011 0.000 1.141 220 S HN -0.224 nan 8.310 nan 0.000 0.477 221 T N 0.848 115.406 114.554 0.007 0.000 2.962 221 T HA 0.025 4.318 4.350 -0.095 0.000 0.270 221 T C 1.337 176.031 174.700 -0.009 0.000 1.088 221 T CA 1.935 64.035 62.100 -0.000 0.000 1.127 221 T CB -1.224 67.644 68.868 0.000 0.000 0.883 221 T HN 0.652 nan 8.240 nan 0.000 0.493 222 N N 0.713 119.408 118.700 -0.008 0.000 2.223 222 N HA -0.085 4.598 4.740 -0.095 0.000 0.185 222 N C 1.363 176.865 175.510 -0.013 0.000 1.016 222 N CA 1.001 54.045 53.050 -0.011 0.000 0.863 222 N CB 0.006 38.488 38.487 -0.008 0.000 0.983 222 N HN 0.367 nan 8.380 nan 0.000 0.429 223 E N -0.062 120.131 120.200 -0.011 0.000 2.479 223 E HA 0.156 4.449 4.350 -0.095 0.000 0.193 223 E C 1.251 177.842 176.600 -0.014 0.000 1.049 223 E CA -0.072 56.322 56.400 -0.010 0.000 0.870 223 E CB 0.153 29.849 29.700 -0.007 0.000 0.944 223 E HN 0.392 nan 8.360 nan 0.000 0.492 224 I N 0.702 121.259 120.570 -0.021 0.000 2.142 224 I HA -0.303 3.810 4.170 -0.095 0.000 0.240 224 I C 2.304 178.394 176.117 -0.044 0.000 1.078 224 I CA 1.252 62.534 61.300 -0.030 0.000 1.343 224 I CB -0.311 37.668 38.000 -0.035 0.000 1.046 224 I HN 0.176 nan 8.210 nan 0.000 0.405 225 A N 0.854 123.647 122.820 -0.046 0.000 1.883 225 A HA -0.253 4.010 4.320 -0.095 0.000 0.217 225 A C 2.503 180.058 177.584 -0.048 0.000 1.186 225 A CA 2.537 54.542 52.037 -0.054 0.000 0.624 225 A CB -0.992 17.980 19.000 -0.048 0.000 0.822 225 A HN 0.546 nan 8.150 nan 0.000 0.444 226 S N -1.240 114.440 115.700 -0.032 0.000 2.402 226 S HA -0.124 4.289 4.470 -0.095 0.000 0.229 226 S C 1.821 176.405 174.600 -0.025 0.000 1.021 226 S CA 1.818 60.004 58.200 -0.024 0.000 0.974 226 S CB -1.073 62.121 63.200 -0.011 0.000 0.800 226 S HN 0.483 nan 8.310 nan 0.000 0.484 227 T N 2.299 116.839 114.554 -0.023 0.000 2.777 227 T HA 0.025 4.319 4.350 -0.095 0.000 0.266 227 T C 1.903 176.538 174.700 -0.109 0.000 1.040 227 T CA 1.280 63.367 62.100 -0.022 0.000 1.141 227 T CB -0.543 68.336 68.868 0.019 0.000 0.868 227 T HN 0.277 nan 8.240 nan 0.000 0.444 228 V N 1.707 121.559 119.914 -0.104 0.000 2.332 228 V HA -0.209 3.855 4.120 -0.095 0.000 0.248 228 V C 2.784 178.797 176.094 -0.135 0.000 1.055 228 V CA 2.046 64.264 62.300 -0.137 0.000 1.038 228 V CB -1.172 30.583 31.823 -0.113 0.000 0.651 228 V HN 0.526 nan 8.190 nan 0.000 0.450 229 T N -0.085 114.413 114.554 -0.093 0.000 2.684 229 T HA -0.083 4.210 4.350 -0.095 0.000 0.267 229 T C 1.057 175.711 174.700 -0.076 0.000 1.036 229 T CA 0.947 63.003 62.100 -0.073 0.000 1.148 229 T CB -0.196 68.644 68.868 -0.048 0.000 0.863 229 T HN 0.233 nan 8.240 nan 0.000 0.436 233 S N 1.101 116.777 115.700 -0.040 0.000 2.558 233 S HA 0.279 4.692 4.470 -0.095 0.000 0.217 233 S C 1.464 176.078 174.600 0.023 0.000 0.975 233 S CA 0.144 58.341 58.200 -0.004 0.000 0.912 233 S CB -0.021 63.180 63.200 0.002 0.000 0.776 233 S HN 0.515 nan 8.310 nan 0.000 0.526 234 K N 0.683 121.100 120.400 0.028 0.000 2.399 234 K HA 0.195 4.459 4.320 -0.095 0.000 0.196 234 K C 0.261 176.924 176.600 0.105 0.000 1.103 234 K CA 0.172 56.514 56.287 0.092 0.000 0.986 234 K CB 1.060 33.674 32.500 0.190 0.000 0.952 234 K HN 0.295 nan 8.250 nan 0.000 0.541 235 V N -1.960 117.995 119.914 0.069 0.000 3.102 235 V HA 0.377 4.440 4.120 -0.095 0.000 0.312 235 V C -0.432 175.707 176.094 0.074 0.000 1.135 235 V CA -0.834 61.524 62.300 0.096 0.000 1.022 235 V CB 2.128 34.028 31.823 0.129 0.000 1.056 235 V HN -0.116 nan 8.190 nan 0.000 0.436 236 D N 1.275 121.731 120.400 0.095 0.000 2.327 236 D HA 0.476 5.059 4.640 -0.095 0.000 0.205 236 D C 0.629 176.999 176.300 0.118 0.000 0.989 236 D CA 1.576 55.630 54.000 0.091 0.000 0.873 236 D CB 1.171 42.024 40.800 0.089 0.000 0.955 236 D HN 1.035 nan 8.370 nan 0.000 0.515 237 A N 0.147 123.058 122.820 0.152 0.000 2.594 237 A HA 0.623 4.886 4.320 -0.095 0.000 0.295 237 A C -1.335 176.383 177.584 0.224 0.000 1.071 237 A CA -0.626 51.539 52.037 0.213 0.000 0.685 237 A CB 1.210 20.401 19.000 0.317 0.000 1.285 237 A HN -0.009 nan 8.150 nan 0.000 0.405 238 I N 0.901 121.611 120.570 0.233 0.000 2.377 238 I HA 0.429 4.542 4.170 -0.095 0.000 0.293 238 I C -0.768 175.548 176.117 0.332 0.000 0.987 238 I CA -0.192 61.241 61.300 0.222 0.000 1.185 238 I CB 1.527 39.599 38.000 0.121 0.000 1.341 238 I HN 0.784 nan 8.210 nan 0.000 0.455 239 W N 7.388 128.743 121.300 0.091 0.000 2.632 239 W HA 0.700 5.303 4.660 -0.095 0.000 0.328 239 W C -1.760 174.724 176.519 -0.058 0.000 1.044 239 W CA -0.639 56.691 57.345 -0.025 0.000 1.225 239 W CB 1.325 30.616 29.460 -0.281 0.000 1.396 239 W HN 0.097 nan 8.180 nan 0.000 0.499 240 V N 8.690 128.079 119.914 -0.876 0.000 2.444 240 V HA 0.433 4.496 4.120 -0.095 0.000 0.294 240 V C -1.700 173.576 176.094 -1.362 0.000 1.022 240 V CA -1.985 59.802 62.300 -0.855 0.000 0.850 240 V CB 1.480 33.083 31.823 -0.367 0.000 0.992 240 V HN 0.484 nan 8.190 nan 0.000 0.426 241 P HA 0.272 nan 4.420 nan 0.000 0.286 241 P C -0.056 176.976 177.300 -0.446 0.000 1.293 241 P CA -0.418 62.125 63.100 -0.929 0.000 0.770 241 P CB 0.946 32.261 31.700 -0.641 0.000 1.206 242 I N 0.532 120.954 120.570 -0.247 0.000 2.455 242 I HA 0.069 4.182 4.170 -0.095 0.000 0.303 242 I C 0.765 176.817 176.117 -0.108 0.000 1.180 242 I CA 0.796 62.008 61.300 -0.147 0.000 1.469 242 I CB -0.911 37.046 38.000 -0.072 0.000 1.480 242 I HN 0.157 nan 8.210 nan 0.000 0.669 243 D N 5.422 125.743 120.400 -0.131 0.000 2.696 243 D HA 0.150 4.733 4.640 -0.095 0.000 0.251 243 D C 0.416 176.680 176.300 -0.060 0.000 1.188 243 D CA -0.450 53.510 54.000 -0.067 0.000 0.876 243 D CB 1.241 41.999 40.800 -0.070 0.000 1.334 243 D HN 0.320 nan 8.370 nan 0.000 0.540 244 N N 1.657 120.392 118.700 0.058 0.000 2.188 244 N HA -0.103 4.580 4.740 -0.095 0.000 0.184 244 N C 1.415 176.988 175.510 0.105 0.000 1.018 244 N CA 1.123 54.269 53.050 0.161 0.000 0.858 244 N CB 0.213 38.981 38.487 0.469 0.000 0.989 244 N HN 0.451 nan 8.380 nan 0.000 0.426 245 T N 2.447 117.073 114.554 0.121 0.000 2.674 245 T HA -0.028 4.265 4.350 -0.095 0.000 0.265 245 T C 2.019 176.735 174.700 0.026 0.000 1.039 245 T CA 0.690 62.843 62.100 0.088 0.000 1.150 245 T CB -0.016 68.902 68.868 0.084 0.000 0.864 245 T HN 0.098 nan 8.240 nan 0.000 0.427 246 I N 1.713 122.285 120.570 0.004 0.000 2.315 246 I HA -0.018 4.095 4.170 -0.095 0.000 0.248 246 I C 2.914 179.035 176.117 0.006 0.000 1.117 246 I CA 0.794 62.106 61.300 0.020 0.000 1.404 246 I CB -1.739 36.275 38.000 0.023 0.000 1.071 246 I HN 0.176 nan 8.210 nan 0.000 0.419 247 A N 1.264 123.991 122.820 -0.155 0.000 1.933 247 A HA -0.198 4.065 4.320 -0.095 0.000 0.218 247 A C 2.526 180.012 177.584 -0.164 0.000 1.175 247 A CA 2.193 54.044 52.037 -0.309 0.000 0.628 247 A CB -0.777 17.719 19.000 -0.840 0.000 0.814 247 A HN 0.553 nan 8.150 nan 0.000 0.444 248 S N -1.067 114.578 115.700 -0.092 0.000 2.453 248 S HA 0.148 4.561 4.470 -0.095 0.000 0.231 248 S C 1.447 176.070 174.600 0.039 0.000 1.005 248 S CA 1.101 59.322 58.200 0.035 0.000 0.949 248 S CB -0.376 62.861 63.200 0.061 0.000 0.774 248 S HN 0.752 nan 8.310 nan 0.000 0.510 249 G N -0.365 108.458 108.800 0.038 0.000 3.774 249 G HA2 0.356 4.259 3.960 -0.095 0.000 0.287 249 G HA3 0.356 4.259 3.960 -0.095 0.000 0.287 249 G C 0.371 175.291 174.900 0.034 0.000 1.030 249 G CA -0.414 44.701 45.100 0.025 0.000 0.824 249 G HN 0.388 nan 8.290 nan 0.000 0.518 250 F N 2.318 122.231 119.950 -0.063 0.000 2.171 250 F HA 0.074 4.546 4.527 -0.091 0.000 0.300 250 F C -0.292 175.478 175.800 -0.050 0.000 1.090 250 F CA 0.539 58.499 58.000 -0.066 0.000 1.293 250 F CB -0.288 38.663 39.000 -0.082 0.000 1.013 250 F HN 0.102 nan 8.300 nan 0.000 0.486 251 P HA -0.124 nan 4.420 nan 0.000 0.221 251 P C 1.548 178.714 177.300 -0.223 0.000 1.145 251 P CA 1.929 64.925 63.100 -0.174 0.000 0.795 251 P CB -0.217 31.453 31.700 -0.050 0.000 0.775 252 T N -1.235 113.208 114.554 -0.185 0.000 2.857 252 T HA -0.073 4.220 4.350 -0.095 0.000 0.266 252 T C 1.792 176.359 174.700 -0.221 0.000 1.048 252 T CA 1.004 63.009 62.100 -0.158 0.000 1.139 252 T CB -0.836 67.972 68.868 -0.100 0.000 0.874 252 T HN -0.085 nan 8.240 nan 0.000 0.455 253 V N 1.375 121.085 119.914 -0.341 0.000 2.295 253 V HA -0.150 3.914 4.120 -0.095 0.000 0.246 253 V C 2.666 178.518 176.094 -0.403 0.000 1.049 253 V CA 1.374 63.445 62.300 -0.383 0.000 1.024 253 V CB -0.788 30.723 31.823 -0.519 0.000 0.648 253 V HN 0.313 nan 8.190 nan 0.000 0.447 254 V N -0.240 119.341 119.914 -0.556 0.000 2.343 254 V HA -0.228 3.835 4.120 -0.095 0.000 0.247 254 V C 2.558 178.528 176.094 -0.208 0.000 1.051 254 V CA 2.309 64.387 62.300 -0.371 0.000 1.036 254 V CB -0.686 30.926 31.823 -0.352 0.000 0.654 254 V HN 0.534 nan 8.190 nan 0.000 0.451 255 S N -0.087 115.502 115.700 -0.185 0.000 2.368 255 S HA -0.167 4.247 4.470 -0.095 0.000 0.224 255 S C 2.236 176.773 174.600 -0.105 0.000 1.029 255 S CA 1.661 59.789 58.200 -0.120 0.000 0.988 255 S CB -0.273 62.867 63.200 -0.101 0.000 0.838 255 S HN 0.583 nan 8.310 nan 0.000 0.462 256 S N 1.742 117.370 115.700 -0.120 0.000 2.399 256 S HA -0.066 4.347 4.470 -0.095 0.000 0.231 256 S C 1.606 176.151 174.600 -0.091 0.000 1.022 256 S CA 1.000 59.142 58.200 -0.098 0.000 0.983 256 S CB -0.381 62.758 63.200 -0.101 0.000 0.803 256 S HN 0.552 nan 8.310 nan 0.000 0.480 257 N N 0.830 119.465 118.700 -0.108 0.000 2.398 257 N HA 0.032 4.715 4.740 -0.095 0.000 0.188 257 N C 1.571 177.041 175.510 -0.068 0.000 1.122 257 N CA 0.146 53.144 53.050 -0.087 0.000 0.866 257 N CB -0.051 38.379 38.487 -0.095 0.000 0.970 257 N HN 0.139 nan 8.380 nan 0.000 0.462 258 Q N -0.327 119.432 119.800 -0.068 0.000 2.170 258 Q HA -0.086 4.197 4.340 -0.095 0.000 0.203 258 Q C 1.779 177.756 176.000 -0.039 0.000 0.976 258 Q CA 1.485 57.257 55.803 -0.052 0.000 0.858 258 Q CB -0.290 28.418 28.738 -0.050 0.000 0.907 258 Q HN 0.600 nan 8.270 nan 0.000 0.433 259 S N -0.537 115.140 115.700 -0.039 0.000 2.446 259 S HA -0.023 4.391 4.470 -0.095 0.000 0.225 259 S C 2.036 176.621 174.600 -0.025 0.000 1.016 259 S CA 0.860 59.042 58.200 -0.029 0.000 0.943 259 S CB -0.033 63.149 63.200 -0.029 0.000 0.786 259 S HN 0.323 nan 8.310 nan 0.000 0.508 260 S N 1.804 117.486 115.700 -0.030 0.000 2.439 260 S HA 0.221 4.634 4.470 -0.095 0.000 0.224 260 S C 0.611 175.201 174.600 -0.016 0.000 1.029 260 S CA 0.036 58.222 58.200 -0.024 0.000 0.946 260 S CB -0.611 62.569 63.200 -0.033 0.000 0.797 260 S HN 0.530 nan 8.310 nan 0.000 0.504 261 K N 0.738 121.126 120.400 -0.020 0.000 3.117 261 K HA -0.111 4.153 4.320 -0.095 0.000 0.269 261 K C -0.982 175.617 176.600 -0.002 0.000 1.098 261 K CA 0.542 56.821 56.287 -0.013 0.000 0.785 261 K CB -1.271 31.224 32.500 -0.010 0.000 1.242 261 K HN 0.322 nan 8.250 nan 0.000 0.491 262 K N 1.037 121.437 120.400 -0.000 0.000 2.174 262 K HA 0.275 4.538 4.320 -0.095 0.000 0.275 262 K C -2.158 174.455 176.600 0.022 0.000 1.015 262 K CA -1.977 54.324 56.287 0.023 0.000 0.933 262 K CB 0.523 33.041 32.500 0.029 0.000 1.025 262 K HN -0.032 nan 8.250 nan 0.000 0.463 263 P HA 0.208 nan 4.420 nan 0.000 0.271 263 P C -0.345 176.969 177.300 0.024 0.000 1.216 263 P CA -0.010 63.083 63.100 -0.011 0.000 0.776 263 P CB 0.513 32.209 31.700 -0.006 0.000 0.881 264 I N 3.046 123.589 120.570 -0.046 0.000 2.404 264 I HA 0.261 4.374 4.170 -0.095 0.000 0.293 264 I C -0.254 175.828 176.117 -0.057 0.000 0.992 264 I CA -0.796 60.538 61.300 0.057 0.000 1.149 264 I CB 1.108 39.191 38.000 0.137 0.000 1.315 264 I HN 0.264 nan 8.210 nan 0.000 0.446 265 Y N 7.047 127.426 120.300 0.132 0.000 2.854 265 Y HA 0.346 4.839 4.550 -0.096 0.000 0.330 265 Y C -2.333 173.566 175.900 -0.002 0.000 1.037 265 Y CA -2.313 55.862 58.100 0.125 0.000 1.263 265 Y CB 0.808 39.420 38.460 0.253 0.000 1.120 265 Y HN 0.314 nan 8.280 nan 0.000 0.532 266 P HA 0.217 nan 4.420 nan 0.000 0.301 266 P C -0.326 176.823 177.300 -0.251 0.000 1.337 266 P CA -0.783 62.163 63.100 -0.257 0.000 0.889 266 P CB 1.994 33.401 31.700 -0.489 0.000 1.050 267 S N 1.353 116.869 115.700 -0.307 0.000 3.544 267 S HA 0.476 4.889 4.470 -0.095 0.000 0.227 267 S C 0.394 174.892 174.600 -0.169 0.000 1.387 267 S CA -0.077 58.011 58.200 -0.186 0.000 1.182 267 S CB -1.080 61.999 63.200 -0.201 0.000 1.243 267 S HN 0.703 nan 8.310 nan 0.000 0.467 268 A N 0.003 122.711 122.820 -0.187 0.000 2.577 268 A HA 0.553 4.816 4.320 -0.095 0.000 0.297 268 A C 0.878 178.381 177.584 -0.134 0.000 1.060 268 A CA -0.728 51.222 52.037 -0.144 0.000 0.697 268 A CB 0.229 19.127 19.000 -0.170 0.000 1.281 268 A HN 0.146 nan 8.150 nan 0.000 0.402 269 T N 1.371 115.883 114.554 -0.070 0.000 2.699 269 T HA -0.010 4.283 4.350 -0.095 0.000 0.268 269 T C 1.495 176.156 174.700 -0.065 0.000 1.036 269 T CA 2.149 64.219 62.100 -0.050 0.000 1.147 269 T CB -0.433 68.425 68.868 -0.018 0.000 0.862 269 T HN 1.366 nan 8.240 nan 0.000 0.446 273 E N 2.232 122.426 120.200 -0.010 0.000 2.338 273 E HA -0.088 4.205 4.350 -0.095 0.000 0.197 273 E C 1.378 178.004 176.600 0.044 0.000 1.007 273 E CA 1.823 58.232 56.400 0.014 0.000 0.849 273 E CB 0.151 29.855 29.700 0.006 0.000 0.774 273 E HN 0.743 nan 8.360 nan 0.000 0.506 274 V N -3.330 116.638 119.914 0.091 0.000 3.271 274 V HA 0.611 4.675 4.120 -0.095 0.000 0.327 274 V C 0.956 177.133 176.094 0.139 0.000 1.389 274 V CA 0.089 62.459 62.300 0.116 0.000 1.156 274 V CB 0.244 32.150 31.823 0.138 0.000 1.103 274 V HN 0.317 nan 8.190 nan 0.000 0.453 275 G N -1.029 107.859 108.800 0.146 0.000 2.870 275 G HA2 0.042 3.945 3.960 -0.095 0.000 0.216 275 G HA3 0.042 3.945 3.960 -0.095 0.000 0.216 275 G C 0.550 175.528 174.900 0.129 0.000 0.973 275 G CA -0.142 45.017 45.100 0.098 0.000 0.807 275 G HN 1.170 nan 8.290 nan 0.000 0.573 276 G N -0.107 108.819 108.800 0.209 0.000 2.569 276 G HA2 0.539 4.442 3.960 -0.095 0.000 0.249 276 G HA3 0.539 4.442 3.960 -0.095 0.000 0.249 276 G C 1.024 175.910 174.900 -0.022 0.000 1.216 276 G CA 0.262 45.433 45.100 0.118 0.000 0.845 276 G HN 0.761 nan 8.290 nan 0.000 0.568 277 L N 1.010 122.153 121.223 -0.133 0.000 2.049 277 L HA 0.562 4.846 4.340 -0.095 0.000 0.203 277 L C 1.240 178.005 176.870 -0.174 0.000 1.074 277 L CA 2.242 56.959 54.840 -0.205 0.000 0.749 277 L CB -0.447 41.374 42.059 -0.396 0.000 0.907 277 L HN 0.907 nan 8.230 nan 0.000 0.439 278 A N -2.459 120.235 122.820 -0.210 0.000 2.567 278 A HA 0.671 4.934 4.320 -0.095 0.000 0.291 278 A C -0.802 176.850 177.584 0.114 0.000 1.048 278 A CA 0.107 52.126 52.037 -0.031 0.000 0.661 278 A CB 0.562 19.585 19.000 0.039 0.000 1.288 278 A HN 0.172 nan 8.150 nan 0.000 0.424 279 S N -1.498 114.291 115.700 0.148 0.000 2.724 279 S HA 0.733 5.146 4.470 -0.095 0.000 0.278 279 S C -1.947 172.738 174.600 0.141 0.000 1.190 279 S CA 0.080 58.395 58.200 0.193 0.000 0.860 279 S CB 1.410 64.672 63.200 0.103 0.000 1.206 279 S HN 1.644 nan 8.310 nan 0.000 0.507 280 V N 2.369 122.361 119.914 0.129 0.000 2.483 280 V HA 0.777 4.840 4.120 -0.095 0.000 0.297 280 V C -0.482 175.658 176.094 0.077 0.000 1.027 280 V CA -0.437 61.919 62.300 0.094 0.000 0.855 280 V CB 0.906 32.784 31.823 0.090 0.000 0.995 280 V HN 0.936 nan 8.190 nan 0.000 0.424 281 V N 2.964 122.914 119.914 0.060 0.000 3.078 281 V HA 0.697 4.760 4.120 -0.095 0.000 0.311 281 V C -0.743 175.384 176.094 0.055 0.000 1.138 281 V CA -0.935 61.391 62.300 0.044 0.000 1.007 281 V CB 2.413 34.247 31.823 0.018 0.000 1.045 281 V HN 0.532 nan 8.190 nan 0.000 0.432 282 I N 2.009 122.608 120.570 0.049 0.000 2.532 282 I HA 0.343 4.456 4.170 -0.095 0.000 0.292 282 I C 0.410 176.537 176.117 0.017 0.000 1.014 282 I CA 0.207 61.542 61.300 0.058 0.000 1.340 282 I CB 1.115 39.141 38.000 0.042 0.000 1.422 282 I HN 0.883 nan 8.210 nan 0.000 0.528 283 D N 5.388 125.804 120.400 0.027 0.000 2.358 283 D HA -0.004 4.579 4.640 -0.095 0.000 0.258 283 D C 0.857 177.125 176.300 -0.053 0.000 1.223 283 D CA -0.107 53.901 54.000 0.014 0.000 0.886 283 D CB 1.255 42.092 40.800 0.063 0.000 1.120 283 D HN 0.339 nan 8.370 nan 0.000 0.482 284 Q N 2.802 122.590 119.800 -0.019 0.000 2.083 284 Q HA -0.178 4.105 4.340 -0.095 0.000 0.198 284 Q C 1.621 177.601 176.000 -0.032 0.000 0.969 284 Q CA 1.210 56.990 55.803 -0.038 0.000 0.838 284 Q CB -0.508 28.233 28.738 0.006 0.000 0.900 284 Q HN 0.714 nan 8.270 nan 0.000 0.436 285 H N 1.521 120.557 119.070 -0.056 0.000 2.353 285 H HA -0.114 4.449 4.556 0.012 0.000 0.300 285 H C 1.281 176.572 175.328 -0.061 0.000 1.090 285 H CA 1.809 57.828 56.048 -0.048 0.000 1.327 285 H CB 0.194 29.939 29.762 -0.027 0.000 1.383 285 H HN 0.128 nan 8.280 nan 0.000 0.508 286 D N 0.189 120.547 120.400 -0.069 0.000 2.123 286 D HA -0.158 4.425 4.640 -0.095 0.000 0.196 286 D C 2.401 178.522 176.300 -0.298 0.000 0.992 286 D CA 1.154 55.090 54.000 -0.107 0.000 0.833 286 D CB -0.315 40.514 40.800 0.048 0.000 0.954 286 D HN 0.415 nan 8.370 nan 0.000 0.455 287 L N 0.383 121.328 121.223 -0.465 0.000 2.042 287 L HA -0.105 4.178 4.340 -0.095 0.000 0.210 287 L C 2.584 179.297 176.870 -0.263 0.000 1.076 287 L CA 1.522 56.048 54.840 -0.523 0.000 0.749 287 L CB -0.701 41.104 42.059 -0.422 0.000 0.893 287 L HN 0.095 nan 8.230 nan 0.000 0.432 288 G N -0.648 108.017 108.800 -0.226 0.000 2.402 288 G HA2 -0.161 3.742 3.960 -0.095 0.000 0.216 288 G HA3 -0.161 3.742 3.960 -0.095 0.000 0.216 288 G C 1.595 176.385 174.900 -0.184 0.000 1.162 288 G CA 0.757 45.755 45.100 -0.169 0.000 0.777 288 G HN 0.172 nan 8.290 nan 0.000 0.539 289 V N 1.672 121.418 119.914 -0.280 0.000 2.332 289 V HA -0.161 3.902 4.120 -0.095 0.000 0.248 289 V C 3.327 179.381 176.094 -0.067 0.000 1.055 289 V CA 2.052 64.239 62.300 -0.188 0.000 1.038 289 V CB -0.857 30.843 31.823 -0.204 0.000 0.651 289 V HN 0.466 nan 8.190 nan 0.000 0.450 290 A N -0.388 122.418 122.820 -0.024 0.000 1.933 290 A HA -0.206 4.057 4.320 -0.095 0.000 0.218 290 A C 2.389 179.993 177.584 0.034 0.000 1.175 290 A CA 2.376 54.454 52.037 0.067 0.000 0.628 290 A CB -0.870 18.270 19.000 0.232 0.000 0.814 290 A HN 0.512 nan 8.150 nan 0.000 0.444 291 T N -0.217 114.334 114.554 -0.006 0.000 2.777 291 T HA -0.032 4.261 4.350 -0.095 0.000 0.266 291 T C 2.011 176.704 174.700 -0.012 0.000 1.040 291 T CA 1.393 63.491 62.100 -0.003 0.000 1.141 291 T CB -0.675 68.188 68.868 -0.008 0.000 0.868 291 T HN 0.581 nan 8.240 nan 0.000 0.444 292 G N 2.242 111.024 108.800 -0.029 0.000 2.476 292 G HA2 -0.170 3.733 3.960 -0.095 0.000 0.218 292 G HA3 -0.170 3.733 3.960 -0.095 0.000 0.218 292 G C 0.853 175.726 174.900 -0.044 0.000 1.164 292 G CA 0.611 45.688 45.100 -0.037 0.000 0.768 292 G HN 0.407 nan 8.290 nan 0.000 0.560 296 V N 1.459 121.249 119.914 -0.207 0.000 2.343 296 V HA -0.276 3.788 4.120 -0.095 0.000 0.247 296 V C 2.263 178.268 176.094 -0.149 0.000 1.051 296 V CA 2.317 64.433 62.300 -0.307 0.000 1.036 296 V CB -0.581 31.084 31.823 -0.263 0.000 0.654 296 V HN 0.401 nan 8.190 nan 0.000 0.451 297 Q N -0.572 119.182 119.800 -0.076 0.000 2.096 297 Q HA -0.196 4.087 4.340 -0.095 0.000 0.204 297 Q C 2.328 178.308 176.000 -0.033 0.000 0.982 297 Q CA 1.997 57.779 55.803 -0.035 0.000 0.850 297 Q CB -0.264 28.463 28.738 -0.018 0.000 0.901 297 Q HN 0.569 nan 8.270 nan 0.000 0.422 298 V N 0.838 120.725 119.914 -0.045 0.000 2.379 298 V HA -0.223 3.840 4.120 -0.095 0.000 0.245 298 V C 2.177 178.250 176.094 -0.035 0.000 1.044 298 V CA 1.227 63.507 62.300 -0.033 0.000 1.036 298 V CB -0.455 31.351 31.823 -0.028 0.000 0.664 298 V HN 0.339 nan 8.190 nan 0.000 0.453 299 L N -0.223 120.958 121.223 -0.070 0.000 2.079 299 L HA -0.213 4.070 4.340 -0.095 0.000 0.210 299 L C 2.300 179.171 176.870 0.001 0.000 1.081 299 L CA 1.694 56.503 54.840 -0.052 0.000 0.752 299 L CB -0.571 41.405 42.059 -0.139 0.000 0.896 299 L HN 0.288 nan 8.230 nan 0.000 0.433 300 K N -0.401 119.999 120.400 -0.000 0.000 2.487 300 K HA 0.100 4.363 4.320 -0.095 0.000 0.192 300 K C 1.128 177.741 176.600 0.022 0.000 1.027 300 K CA 0.582 56.889 56.287 0.034 0.000 1.054 300 K CB 0.335 32.862 32.500 0.045 0.000 0.824 300 K HN 0.469 nan 8.250 nan 0.000 0.510 301 G N 0.549 109.355 108.800 0.010 0.000 2.229 301 G HA2 -0.201 3.702 3.960 -0.095 0.000 0.189 301 G HA3 -0.201 3.702 3.960 -0.095 0.000 0.189 301 G C 0.186 175.089 174.900 0.005 0.000 1.000 301 G CA -0.245 44.861 45.100 0.010 0.000 0.663 301 G HN 0.387 nan 8.290 nan 0.000 0.493 302 A N 0.865 123.685 122.820 0.001 0.000 2.531 302 A HA 0.504 4.767 4.320 -0.095 0.000 0.236 302 A C 0.530 178.114 177.584 -0.001 0.000 1.062 302 A CA 0.493 52.531 52.037 0.000 0.000 0.760 302 A CB 0.310 19.309 19.000 -0.003 0.000 0.995 302 A HN 0.200 nan 8.150 nan 0.000 0.501 303 K N 3.429 123.830 120.400 0.001 0.000 2.248 303 K HA 0.261 4.524 4.320 -0.095 0.000 0.281 303 K C -2.175 174.425 176.600 0.001 0.000 1.054 303 K CA -2.128 54.160 56.287 0.001 0.000 0.903 303 K CB 0.946 33.447 32.500 0.002 0.000 1.077 303 K HN 0.310 nan 8.250 nan 0.000 0.474 304 P HA -0.207 nan 4.420 nan 0.000 0.216 304 P C 1.024 178.325 177.300 0.002 0.000 1.150 304 P CA 1.363 64.463 63.100 0.001 0.000 0.843 304 P CB 0.265 31.965 31.700 0.000 0.000 0.787 305 A N -0.659 122.162 122.820 0.002 0.000 2.024 305 A HA -0.208 4.055 4.320 -0.095 0.000 0.220 305 A C 1.893 179.478 177.584 0.002 0.000 1.164 305 A CA 2.152 54.190 52.037 0.002 0.000 0.643 305 A CB -1.179 17.822 19.000 0.002 0.000 0.806 305 A HN 0.154 nan 8.150 nan 0.000 0.451 306 D N -1.750 118.651 120.400 0.002 0.000 2.440 306 D HA 0.128 4.711 4.640 -0.095 0.000 0.216 306 D C -0.455 175.846 176.300 0.002 0.000 1.150 306 D CA 0.139 54.140 54.000 0.002 0.000 0.832 306 D CB 0.167 40.968 40.800 0.001 0.000 0.992 306 D HN 0.138 nan 8.370 nan 0.000 0.502 307 T N 2.339 116.894 114.554 0.003 0.000 2.753 307 T HA 0.382 4.675 4.350 -0.095 0.000 0.297 307 T C -2.560 172.144 174.700 0.006 0.000 0.981 307 T CA -1.433 60.669 62.100 0.004 0.000 0.956 307 T CB 1.685 70.555 68.868 0.004 0.000 0.936 307 T HN -0.011 nan 8.240 nan 0.000 0.463 308 P HA 0.072 nan 4.420 nan 0.000 0.266 308 P C -0.181 177.126 177.300 0.013 0.000 1.195 308 P CA -0.376 62.728 63.100 0.005 0.000 0.768 308 P CB 0.410 32.109 31.700 -0.000 0.000 0.838 309 V N 3.439 123.363 119.914 0.017 0.000 2.655 309 V HA 0.005 4.068 4.120 -0.095 0.000 0.300 309 V C 0.963 177.079 176.094 0.037 0.000 1.044 309 V CA 0.232 62.551 62.300 0.032 0.000 1.095 309 V CB 0.043 31.887 31.823 0.035 0.000 0.952 309 V HN 0.567 nan 8.190 nan 0.000 0.485 310 N N 4.529 123.268 118.700 0.065 0.000 2.437 310 N HA 0.224 4.907 4.740 -0.095 0.000 0.243 310 N C -0.894 174.705 175.510 0.148 0.000 1.041 310 N CA -0.145 52.953 53.050 0.079 0.000 0.940 310 N CB 1.243 39.806 38.487 0.125 0.000 1.133 310 N HN 0.383 nan 8.380 nan 0.000 0.506 311 V N 5.064 125.024 119.914 0.076 0.000 2.394 311 V HA 0.423 4.487 4.120 -0.095 0.000 0.282 311 V C -0.069 176.082 176.094 0.095 0.000 1.031 311 V CA -0.576 61.802 62.300 0.130 0.000 0.881 311 V CB 0.265 32.121 31.823 0.056 0.000 0.982 311 V HN 0.411 nan 8.190 nan 0.000 0.451 312 F N 3.062 123.043 119.950 0.051 0.000 2.420 312 F HA 0.448 4.913 4.527 -0.103 0.000 0.342 312 F C 1.087 176.946 175.800 0.097 0.000 1.113 312 F CA -0.105 57.930 58.000 0.058 0.000 1.059 312 F CB 2.124 41.155 39.000 0.052 0.000 1.128 312 F HN 0.582 nan 8.300 nan 0.000 0.475 313 S N -1.886 113.946 115.700 0.221 0.000 2.817 313 S HA 0.019 4.432 4.470 -0.095 0.000 0.262 313 S C 0.832 175.546 174.600 0.191 0.000 1.051 313 S CA 0.316 58.661 58.200 0.242 0.000 1.185 313 S CB -0.067 63.223 63.200 0.151 0.000 1.152 313 S HN 0.627 nan 8.310 nan 0.000 0.653 314 T N -0.875 113.764 114.554 0.143 0.000 3.056 314 T HA 0.575 4.868 4.350 -0.095 0.000 0.241 314 T C 1.482 176.242 174.700 0.099 0.000 1.006 314 T CA 0.567 62.729 62.100 0.103 0.000 1.115 314 T CB -0.799 68.105 68.868 0.060 0.000 0.939 314 T HN 1.348 nan 8.240 nan 0.000 0.462 315 G N 1.776 110.645 108.800 0.115 0.000 2.692 315 G HA2 -0.117 3.786 3.960 -0.095 0.000 0.248 315 G HA3 -0.117 3.786 3.960 -0.095 0.000 0.248 315 G C -0.868 174.077 174.900 0.075 0.000 1.340 315 G CA -0.144 45.017 45.100 0.101 0.000 0.896 315 G HN 0.736 nan 8.290 nan 0.000 0.570 316 K N -0.605 119.835 120.400 0.066 0.000 2.536 316 K HA 0.592 4.856 4.320 -0.095 0.000 0.269 316 K C 0.224 176.857 176.600 0.054 0.000 0.965 316 K CA -0.192 56.128 56.287 0.055 0.000 0.860 316 K CB 2.059 34.589 32.500 0.050 0.000 1.423 316 K HN 1.087 nan 8.250 nan 0.000 0.438 317 S N -0.086 115.646 115.700 0.052 0.000 2.593 317 S HA 0.358 4.771 4.470 -0.095 0.000 0.269 317 S C -0.129 174.500 174.600 0.049 0.000 1.334 317 S CA -0.702 57.534 58.200 0.059 0.000 1.015 317 S CB 1.305 64.542 63.200 0.063 0.000 0.912 317 S HN 0.373 nan 8.310 nan 0.000 0.541 318 V N 2.965 122.909 119.914 0.050 0.000 2.577 318 V HA 0.654 4.717 4.120 -0.095 0.000 0.303 318 V C -1.295 174.818 176.094 0.032 0.000 1.042 318 V CA -0.935 61.385 62.300 0.032 0.000 0.872 318 V CB 1.205 33.039 31.823 0.018 0.000 0.998 318 V HN 0.968 nan 8.190 nan 0.000 0.423 319 I N 6.018 126.601 120.570 0.022 0.000 2.466 319 I HA 0.462 4.575 4.170 -0.095 0.000 0.289 319 I C -0.532 175.587 176.117 0.003 0.000 1.026 319 I CA -0.633 60.676 61.300 0.016 0.000 1.078 319 I CB 2.072 40.087 38.000 0.025 0.000 1.249 319 I HN 0.539 nan 8.210 nan 0.000 0.429 320 N N 6.352 125.045 118.700 -0.011 0.000 2.500 320 N HA 0.112 4.796 4.740 -0.095 0.000 0.236 320 N C 0.672 176.176 175.510 -0.009 0.000 1.022 320 N CA 0.047 53.091 53.050 -0.010 0.000 0.935 320 N CB 1.154 39.632 38.487 -0.014 0.000 1.147 320 N HN 0.648 nan 8.380 nan 0.000 0.512 321 K N 3.276 123.675 120.400 -0.002 0.000 2.026 321 K HA -0.193 4.070 4.320 -0.095 0.000 0.208 321 K C 1.974 178.573 176.600 -0.002 0.000 1.048 321 K CA 1.863 58.150 56.287 0.000 0.000 0.929 321 K CB 0.126 32.628 32.500 0.004 0.000 0.713 321 K HN 0.427 nan 8.250 nan 0.000 0.439 322 K N 1.118 121.517 120.400 -0.002 0.000 2.097 322 K HA -0.078 4.185 4.320 -0.095 0.000 0.205 322 K C 1.943 178.539 176.600 -0.006 0.000 1.050 322 K CA 1.523 57.808 56.287 -0.003 0.000 0.938 322 K CB -0.726 31.773 32.500 -0.002 0.000 0.718 322 K HN 0.149 nan 8.250 nan 0.000 0.442 323 I N 1.150 121.714 120.570 -0.010 0.000 2.226 323 I HA -0.185 3.929 4.170 -0.095 0.000 0.245 323 I C 2.925 179.030 176.117 -0.021 0.000 1.100 323 I CA 1.531 62.821 61.300 -0.017 0.000 1.374 323 I CB -1.287 36.700 38.000 -0.022 0.000 1.057 323 I HN 0.431 nan 8.210 nan 0.000 0.413 324 A N 0.453 123.261 122.820 -0.021 0.000 1.865 324 A HA -0.268 3.995 4.320 -0.095 0.000 0.217 324 A C 2.268 179.849 177.584 -0.005 0.000 1.191 324 A CA 1.774 53.802 52.037 -0.016 0.000 0.623 324 A CB -0.787 18.209 19.000 -0.007 0.000 0.826 324 A HN 0.504 nan 8.150 nan 0.000 0.444 325 Q N -0.734 119.064 119.800 -0.002 0.000 2.084 325 Q HA -0.205 4.078 4.340 -0.095 0.000 0.202 325 Q C 2.003 178.003 176.000 -0.000 0.000 0.978 325 Q CA 1.652 57.455 55.803 0.001 0.000 0.844 325 Q CB -0.214 28.525 28.738 0.002 0.000 0.898 325 Q HN 0.776 nan 8.270 nan 0.000 0.426 326 E N 0.435 120.633 120.200 -0.004 0.000 2.204 326 E HA -0.142 4.151 4.350 -0.095 0.000 0.195 326 E C 1.580 178.177 176.600 -0.004 0.000 0.990 326 E CA 0.669 57.066 56.400 -0.004 0.000 0.821 326 E CB 0.031 29.726 29.700 -0.007 0.000 0.750 326 E HN 0.329 nan 8.360 nan 0.000 0.477 327 L N -0.421 120.799 121.223 -0.004 0.000 2.599 327 L HA 0.115 4.398 4.340 -0.095 0.000 0.230 327 L C 1.252 178.125 176.870 0.006 0.000 1.141 327 L CA 0.280 55.119 54.840 -0.001 0.000 0.877 327 L CB -0.003 42.052 42.059 -0.005 0.000 1.009 327 L HN 0.273 nan 8.230 nan 0.000 0.447 328 G N 1.010 109.814 108.800 0.006 0.000 2.160 328 G HA2 -0.289 3.614 3.960 -0.095 0.000 0.251 328 G HA3 -0.289 3.614 3.960 -0.095 0.000 0.251 328 G C 0.192 175.101 174.900 0.015 0.000 1.008 328 G CA -0.105 45.001 45.100 0.010 0.000 0.724 328 G HN 0.308 nan 8.290 nan 0.000 0.514 329 I N 1.731 122.310 120.570 0.015 0.000 2.428 329 I HA 0.362 4.476 4.170 -0.095 0.000 0.289 329 I C 1.251 177.381 176.117 0.021 0.000 1.019 329 I CA 0.074 61.388 61.300 0.023 0.000 1.351 329 I CB 1.294 39.309 38.000 0.024 0.000 1.412 329 I HN 0.270 nan 8.210 nan 0.000 0.513 330 T N 4.651 119.221 114.554 0.026 0.000 2.771 330 T HA 0.551 4.844 4.350 -0.095 0.000 0.291 330 T C -0.258 174.460 174.700 0.029 0.000 0.954 330 T CA -0.640 61.474 62.100 0.024 0.000 1.045 330 T CB 0.618 69.500 68.868 0.022 0.000 0.917 330 T HN 0.285 nan 8.240 nan 0.000 0.484 331 I N 5.005 125.590 120.570 0.026 0.000 2.337 331 I HA 0.272 4.385 4.170 -0.095 0.000 0.291 331 I C -1.940 174.193 176.117 0.028 0.000 1.046 331 I CA -2.354 58.964 61.300 0.030 0.000 1.324 331 I CB 0.657 38.672 38.000 0.026 0.000 1.409 331 I HN 0.432 nan 8.210 nan 0.000 0.494 332 P HA 0.093 nan 4.420 nan 0.000 0.266 332 P C 0.935 178.249 177.300 0.023 0.000 1.195 332 P CA 0.085 63.201 63.100 0.026 0.000 0.768 332 P CB 0.646 32.363 31.700 0.028 0.000 0.838 333 E N 1.675 121.886 120.200 0.018 0.000 2.070 333 E HA -0.272 4.022 4.350 -0.095 0.000 0.197 333 E C 1.950 178.561 176.600 0.017 0.000 1.004 333 E CA 2.395 58.805 56.400 0.016 0.000 0.805 333 E CB -1.546 28.162 29.700 0.013 0.000 0.744 333 E HN 0.616 nan 8.360 nan 0.000 0.451 334 S N -0.088 115.623 115.700 0.017 0.000 2.382 334 S HA -0.118 4.295 4.470 -0.095 0.000 0.228 334 S C 2.263 176.875 174.600 0.021 0.000 1.027 334 S CA 1.401 59.611 58.200 0.017 0.000 0.991 334 S CB -0.422 62.787 63.200 0.015 0.000 0.823 334 S HN 0.415 nan 8.310 nan 0.000 0.469 335 V N 1.787 121.716 119.914 0.026 0.000 2.295 335 V HA -0.099 3.964 4.120 -0.095 0.000 0.246 335 V C 2.519 178.631 176.094 0.031 0.000 1.049 335 V CA 1.818 64.138 62.300 0.033 0.000 1.024 335 V CB -0.893 30.956 31.823 0.043 0.000 0.648 335 V HN 0.470 nan 8.190 nan 0.000 0.447 336 L N 1.048 122.287 121.223 0.027 0.000 2.046 336 L HA -0.140 4.144 4.340 -0.095 0.000 0.208 336 L C 2.630 179.512 176.870 0.020 0.000 1.077 336 L CA 2.802 57.656 54.840 0.023 0.000 0.747 336 L CB -0.900 41.170 42.059 0.019 0.000 0.896 336 L HN 0.340 nan 8.230 nan 0.000 0.432 337 K N -0.263 120.148 120.400 0.019 0.000 2.097 337 K HA -0.039 4.224 4.320 -0.095 0.000 0.206 337 K C 2.003 178.614 176.600 0.018 0.000 1.049 337 K CA 1.694 57.991 56.287 0.016 0.000 0.933 337 K CB -1.679 30.830 32.500 0.014 0.000 0.717 337 K HN 0.622 nan 8.250 nan 0.000 0.442 338 E N 0.192 120.404 120.200 0.021 0.000 2.489 338 E HA 0.570 4.863 4.350 -0.095 0.000 0.193 338 E C 1.109 177.724 176.600 0.026 0.000 1.057 338 E CA 0.270 56.683 56.400 0.022 0.000 0.866 338 E CB -0.635 29.078 29.700 0.022 0.000 0.916 338 E HN 0.919 nan 8.360 nan 0.000 0.500 339 A N 0.355 123.191 122.820 0.027 0.000 2.520 339 A HA 0.500 4.763 4.320 -0.095 0.000 0.245 339 A C 1.845 179.445 177.584 0.028 0.000 1.072 339 A CA 0.277 52.331 52.037 0.030 0.000 0.761 339 A CB 0.283 19.300 19.000 0.028 0.000 1.004 339 A HN 0.480 nan 8.150 nan 0.000 0.499 340 G N 0.825 109.644 108.800 0.031 0.000 2.408 340 G HA2 0.110 4.013 3.960 -0.095 0.000 0.217 340 G HA3 0.110 4.013 3.960 -0.095 0.000 0.217 340 G C 0.686 175.601 174.900 0.025 0.000 1.150 340 G CA 1.194 46.312 45.100 0.031 0.000 0.776 340 G HN 0.854 nan 8.290 nan 0.000 0.542 341 Q N -0.718 119.097 119.800 0.024 0.000 2.309 341 Q HA 0.519 4.802 4.340 -0.095 0.000 0.273 341 Q C -2.007 174.003 176.000 0.016 0.000 1.040 341 Q CA -0.607 55.207 55.803 0.018 0.000 0.834 341 Q CB 2.750 31.497 28.738 0.015 0.000 1.345 341 Q HN -0.022 nan 8.270 nan 0.000 0.414 342 V N 5.165 125.087 119.914 0.013 0.000 2.409 342 V HA 0.491 4.554 4.120 -0.095 0.000 0.291 342 V C -0.039 176.059 176.094 0.007 0.000 1.020 342 V CA -0.440 61.867 62.300 0.011 0.000 0.848 342 V CB 1.360 33.190 31.823 0.011 0.000 0.990 342 V HN 0.738 nan 8.190 nan 0.000 0.430 343 I N 0.000 120.573 120.570 0.005 0.000 2.984 343 I HA 0.000 4.113 4.170 -0.095 0.000 0.288 343 I CA 0.000 61.302 61.300 0.003 0.000 1.566 343 I CB 0.000 38.001 38.000 0.002 0.000 1.214 343 I HN 0.000 nan 8.210 nan 0.000 0.494