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 1sgr_1_E DATA FIRST_RESID 16 DATA SEQUENCE ISGGXXXXXX XXXDAIYSSX XXXTGRcSLG FNSTYYFLTA GHcTDXGATT DATA SEQUENCE WWAXXXXXXX XXNSARTTVL GTTSGSXSFX XXXPNNDYGI VRYTNTTIPK DATA SEQUENCE DGTVGGQDIT SAANATVGMA VTRRGSTTXX XXXXXXXXXX GTHSGSVTAL DATA SEQUENCE NATVNYGGGD VVYGMIRTNX XXXXVcPGDS GGPLYSGXXX XTRAIGLTSG DATA SEQUENCE GSGNcSSGGT TFFQPVTEAV AYGVSVY 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.111 176.117 -0.010 0.000 1.063 16 I CA 0.000 61.304 61.300 0.006 0.000 1.566 16 I CB 0.000 38.018 38.000 0.031 0.000 1.214 17 S N 4.246 119.919 115.700 -0.046 0.000 2.806 17 S HA 0.790 5.260 4.470 0.001 0.000 0.306 17 S C -0.037 174.494 174.600 -0.116 0.000 1.167 17 S CA -0.243 57.921 58.200 -0.060 0.000 0.847 17 S CB 1.339 64.503 63.200 -0.059 0.000 1.216 17 S HN 1.051 nan 8.310 nan 0.000 0.532 18 G N -0.238 108.472 108.800 -0.149 0.000 2.272 18 G HA2 0.498 4.459 3.960 0.001 0.000 0.247 18 G HA3 0.498 4.459 3.960 0.001 0.000 0.247 18 G C 0.768 175.551 174.900 -0.194 0.000 1.272 18 G CA 0.432 45.386 45.100 -0.244 0.000 0.921 18 G HN 1.898 nan 8.290 nan 0.000 0.495 30 A N 0.611 123.385 122.820 -0.077 0.000 2.386 30 A HA 0.683 5.003 4.320 0.001 0.000 0.248 30 A C 0.253 177.746 177.584 -0.151 0.000 1.082 30 A CA -0.140 51.802 52.037 -0.159 0.000 0.789 30 A CB 0.027 18.948 19.000 -0.133 0.000 1.025 30 A HN 0.491 nan 8.150 nan 0.000 0.490 31 I N -1.792 118.631 120.570 -0.244 0.000 2.647 31 I HA 0.709 4.880 4.170 0.001 0.000 0.295 31 I C -1.751 174.401 176.117 0.058 0.000 1.078 31 I CA -0.864 60.447 61.300 0.018 0.000 1.048 31 I CB 1.990 39.974 38.000 -0.027 0.000 1.239 31 I HN 0.545 nan 8.210 nan 0.000 0.421 32 Y N 3.192 123.800 120.300 0.513 0.000 2.376 32 Y HA 0.623 5.174 4.550 0.003 0.000 0.340 32 Y C 0.566 176.564 175.900 0.163 0.000 0.965 32 Y CA -0.417 57.886 58.100 0.338 0.000 1.078 32 Y CB 2.329 40.929 38.460 0.233 0.000 1.193 32 Y HN 0.829 nan 8.280 nan 0.000 0.452 33 S N 0.308 115.927 115.700 -0.135 0.000 2.721 33 S HA 0.707 5.178 4.470 0.001 0.000 0.296 33 S C -0.017 174.526 174.600 -0.095 0.000 1.093 33 S CA -0.643 57.180 58.200 -0.629 0.000 0.959 33 S CB 0.719 63.214 63.200 -1.176 0.000 1.301 33 S HN 0.607 nan 8.310 nan 0.000 0.550 40 G N 0.845 109.661 108.800 0.027 0.000 2.450 40 G HA2 0.603 4.564 3.960 0.001 0.000 0.273 40 G HA3 0.603 4.564 3.960 0.001 0.000 0.273 40 G C -2.128 172.824 174.900 0.087 0.000 1.221 40 G CA -0.574 44.567 45.100 0.067 0.000 0.900 40 G HN 0.465 nan 8.290 nan 0.000 0.483 41 R N -1.097 119.419 120.500 0.028 0.000 2.686 41 R HA 0.723 5.064 4.340 0.001 0.000 0.286 41 R C -0.922 175.346 176.300 -0.052 0.000 0.969 41 R CA -0.408 55.622 56.100 -0.117 0.000 0.898 41 R CB 1.603 31.736 30.300 -0.278 0.000 1.183 41 R HN 0.704 nan 8.270 nan 0.000 0.456 42 c N 0.416 118.998 118.600 -0.030 0.000 3.205 42 c HA 0.711 5.282 4.570 0.001 0.000 0.372 42 c C -0.485 173.528 174.090 -0.128 0.000 1.892 42 c CA -0.486 55.818 56.329 -0.042 0.000 1.516 42 c CB 2.270 44.773 42.510 -0.012 0.000 2.371 42 c HN 0.858 nan 8.230 nan 0.000 0.468 43 S N 0.043 115.659 115.700 -0.140 0.000 2.566 43 S HA 0.620 5.091 4.470 0.001 0.000 0.298 43 S C -0.993 173.464 174.600 -0.238 0.000 1.083 43 S CA -0.369 57.730 58.200 -0.169 0.000 0.978 43 S CB 1.370 64.504 63.200 -0.111 0.000 1.073 43 S HN 0.588 nan 8.310 nan 0.000 0.491 44 L N 2.471 123.505 121.223 -0.315 0.000 2.367 44 L HA 0.483 4.824 4.340 0.001 0.000 0.275 44 L C 1.192 177.891 176.870 -0.286 0.000 1.129 44 L CA 0.222 54.809 54.840 -0.421 0.000 0.839 44 L CB 0.497 42.239 42.059 -0.529 0.000 1.133 44 L HN 0.871 nan 8.230 nan 0.000 0.453 45 G N 4.267 112.943 108.800 -0.207 0.000 2.655 45 G HA2 0.083 4.044 3.960 0.001 0.000 0.217 45 G HA3 0.083 4.044 3.960 0.001 0.000 0.217 45 G C -0.339 174.199 174.900 -0.604 0.000 1.279 45 G CA 0.044 44.948 45.100 -0.327 0.000 0.870 45 G HN 0.439 nan 8.290 nan 0.000 0.560 46 F N -0.207 119.777 119.950 0.056 0.000 2.588 46 F HA 0.477 5.005 4.527 0.001 0.000 0.310 46 F C -0.087 175.779 175.800 0.110 0.000 1.082 46 F CA -1.161 56.855 58.000 0.027 0.000 0.929 46 F CB 1.708 40.715 39.000 0.012 0.000 1.254 46 F HN -0.061 nan 8.300 nan 0.000 0.455 47 N N -0.129 118.727 118.700 0.260 0.000 2.327 47 N HA 0.072 4.813 4.740 0.001 0.000 0.257 47 N C 0.982 176.691 175.510 0.331 0.000 1.281 47 N CA 0.336 53.598 53.050 0.355 0.000 0.942 47 N CB 0.774 39.409 38.487 0.247 0.000 1.199 47 N HN 0.628 nan 8.380 nan 0.000 0.532 48 S N -1.759 113.867 115.700 -0.124 0.000 2.626 48 S HA -0.053 4.418 4.470 0.001 0.000 0.245 48 S C 0.351 174.859 174.600 -0.152 0.000 0.973 48 S CA 0.340 58.466 58.200 -0.123 0.000 0.959 48 S CB -0.716 62.468 63.200 -0.026 0.000 0.762 48 S HN 0.424 nan 8.310 nan 0.000 0.539 49 T N 2.119 116.557 114.554 -0.194 0.000 2.794 49 T HA 0.497 4.848 4.350 0.001 0.000 0.280 49 T C -0.913 173.606 174.700 -0.303 0.000 0.987 49 T CA -0.392 61.601 62.100 -0.178 0.000 0.993 49 T CB 0.536 69.323 68.868 -0.135 0.000 0.939 49 T HN 0.233 nan 8.240 nan 0.000 0.449 50 Y N 1.922 122.134 120.300 -0.146 0.000 2.361 50 Y HA 0.607 5.157 4.550 0.001 0.000 0.332 50 Y C -0.297 175.591 175.900 -0.020 0.000 1.101 50 Y CA -0.554 57.577 58.100 0.051 0.000 1.137 50 Y CB 1.078 39.570 38.460 0.054 0.000 1.207 50 Y HN 0.600 nan 8.280 nan 0.000 0.463 51 Y N 1.309 121.886 120.300 0.461 0.000 2.689 51 Y HA 0.564 5.115 4.550 0.002 0.000 0.333 51 Y C -1.033 175.010 175.900 0.239 0.000 1.190 51 Y CA -1.862 56.342 58.100 0.173 0.000 1.063 51 Y CB 1.591 40.024 38.460 -0.046 0.000 1.294 51 Y HN 0.424 nan 8.280 nan 0.000 0.466 52 F N -0.386 119.599 119.950 0.058 0.000 2.563 52 F HA 0.870 5.397 4.527 0.000 0.000 0.316 52 F C -1.811 173.964 175.800 -0.041 0.000 1.076 52 F CA -1.373 56.640 58.000 0.020 0.000 0.921 52 F CB 0.925 39.871 39.000 -0.090 0.000 1.209 52 F HN 0.195 nan 8.300 nan 0.000 0.462 53 L N 2.310 123.706 121.223 0.288 0.000 2.343 53 L HA 0.764 5.105 4.340 0.001 0.000 0.275 53 L C 0.233 177.229 176.870 0.209 0.000 1.056 53 L CA -0.498 54.449 54.840 0.179 0.000 0.804 53 L CB 1.886 44.093 42.059 0.246 0.000 1.203 53 L HN 1.008 nan 8.230 nan 0.000 0.440 54 T N 0.411 115.021 114.554 0.094 0.000 2.647 54 T HA 0.665 5.015 4.350 0.001 0.000 0.295 54 T C -1.204 173.495 174.700 -0.003 0.000 1.126 54 T CA -0.161 61.941 62.100 0.004 0.000 1.040 54 T CB 1.441 70.241 68.868 -0.114 0.000 1.472 54 T HN 0.657 nan 8.240 nan 0.000 0.500 55 A N 0.221 122.967 122.820 -0.123 0.000 2.425 55 A HA 0.550 4.871 4.320 0.001 0.000 0.249 55 A C 1.558 178.999 177.584 -0.238 0.000 1.084 55 A CA 0.399 52.313 52.037 -0.205 0.000 0.781 55 A CB -0.149 18.502 19.000 -0.582 0.000 1.019 55 A HN 1.070 nan 8.150 nan 0.000 0.490 56 G N 0.900 109.631 108.800 -0.115 0.000 2.422 56 G HA2 -0.250 3.711 3.960 0.001 0.000 0.218 56 G HA3 -0.250 3.711 3.960 0.001 0.000 0.218 56 G C 1.243 176.024 174.900 -0.198 0.000 1.146 56 G CA 1.250 46.331 45.100 -0.033 0.000 0.769 56 G HN 1.045 nan 8.290 nan 0.000 0.547 57 H N -0.845 117.903 119.070 -0.535 0.000 2.521 57 H HA 0.042 4.599 4.556 0.001 0.000 0.286 57 H C 2.012 177.147 175.328 -0.322 0.000 1.034 57 H CA 1.104 56.608 56.048 -0.907 0.000 1.278 57 H CB -0.714 28.166 29.762 -1.469 0.000 1.386 57 H HN 0.331 nan 8.280 nan 0.000 0.567 58 c N 1.444 119.765 118.600 -0.465 0.000 2.527 58 c HA -0.012 4.559 4.570 0.001 0.000 0.280 58 c C 2.983 177.215 174.090 0.237 0.000 1.353 58 c CA 1.085 57.382 56.329 -0.054 0.000 1.749 58 c CB -0.380 42.089 42.510 -0.068 0.000 2.088 58 c HN 0.817 nan 8.230 nan 0.000 0.508 59 T N -1.035 113.589 114.554 0.117 0.000 3.023 59 T HA -0.073 4.278 4.350 0.001 0.000 0.266 59 T C 0.439 175.246 174.700 0.178 0.000 1.093 59 T CA 0.864 63.107 62.100 0.239 0.000 1.129 59 T CB -0.321 68.617 68.868 0.117 0.000 0.899 59 T HN 0.504 nan 8.240 nan 0.000 0.491 63 A N 0.304 123.150 122.820 0.042 0.000 2.306 63 A HA 0.814 5.134 4.320 0.001 0.000 0.330 63 A C 1.094 178.660 177.584 -0.030 0.000 1.146 63 A CA 0.653 52.649 52.037 -0.068 0.000 0.827 63 A CB 1.264 20.225 19.000 -0.065 0.000 1.178 63 A HN 0.698 nan 8.150 nan 0.000 0.490 64 T N -1.895 112.592 114.554 -0.111 0.000 3.182 64 T HA 0.215 4.565 4.350 0.001 0.000 0.244 64 T C 0.693 175.302 174.700 -0.152 0.000 0.981 64 T CA 0.918 62.982 62.100 -0.060 0.000 1.182 64 T CB -0.360 68.481 68.868 -0.045 0.000 1.043 64 T HN 0.522 nan 8.240 nan 0.000 0.424 65 T N 1.791 116.150 114.554 -0.325 0.000 2.902 65 T HA 0.553 4.904 4.350 0.001 0.000 0.283 65 T C -1.568 172.605 174.700 -0.878 0.000 1.009 65 T CA -0.504 61.267 62.100 -0.547 0.000 1.051 65 T CB 0.964 69.345 68.868 -0.812 0.000 0.999 65 T HN 0.379 nan 8.240 nan 0.000 0.474 66 W N 1.495 122.500 121.300 -0.491 0.000 2.666 66 W HA 0.619 5.281 4.660 0.003 0.000 0.334 66 W C -0.688 175.661 176.519 -0.284 0.000 1.051 66 W CA -0.691 56.546 57.345 -0.180 0.000 1.224 66 W CB 1.149 30.662 29.460 0.087 0.000 1.405 66 W HN 0.477 nan 8.180 nan 0.000 0.513 67 W N 1.098 122.608 121.300 0.351 0.000 2.820 67 W HA 0.718 5.377 4.660 -0.003 0.000 0.350 67 W C -0.076 176.648 176.519 0.342 0.000 1.116 67 W CA -1.460 56.048 57.345 0.271 0.000 1.146 67 W CB 1.360 30.904 29.460 0.140 0.000 1.433 67 W HN 0.407 nan 8.180 nan 0.000 0.561 79 S N -0.969 114.064 115.700 -1.111 0.000 2.419 79 S HA -0.044 4.426 4.470 0.001 0.000 0.233 79 S C 1.554 175.833 174.600 -0.535 0.000 1.016 79 S CA 0.974 58.564 58.200 -1.017 0.000 0.974 79 S CB -0.490 62.399 63.200 -0.519 0.000 0.786 79 S HN 0.883 nan 8.310 nan 0.000 0.492 80 A N 0.768 123.359 122.820 -0.381 0.000 2.238 80 A HA 0.374 4.695 4.320 0.001 0.000 0.208 80 A C 0.935 178.295 177.584 -0.373 0.000 1.177 80 A CA -0.066 51.793 52.037 -0.297 0.000 0.804 80 A CB -0.433 18.452 19.000 -0.192 0.000 0.823 80 A HN 0.302 nan 8.150 nan 0.000 0.482 81 R N -1.213 119.000 120.500 -0.478 0.000 3.422 81 R HA -0.141 4.200 4.340 0.001 0.000 0.267 81 R C 0.974 177.055 176.300 -0.365 0.000 1.074 81 R CA 1.268 56.897 56.100 -0.784 0.000 0.718 81 R CB -2.925 26.549 30.300 -1.377 0.000 1.157 81 R HN 0.758 nan 8.270 nan 0.000 0.440 82 T N -6.912 107.588 114.554 -0.089 0.000 3.015 82 T HA 0.146 4.497 4.350 0.001 0.000 0.250 82 T C 0.702 175.516 174.700 0.190 0.000 1.057 82 T CA 0.481 62.603 62.100 0.037 0.000 1.066 82 T CB 0.607 69.473 68.868 -0.004 0.000 0.959 82 T HN 0.121 nan 8.240 nan 0.000 0.488 83 T N 2.721 117.430 114.554 0.259 0.000 2.772 83 T HA 0.606 4.957 4.350 0.001 0.000 0.288 83 T C -0.299 174.611 174.700 0.351 0.000 0.994 83 T CA -0.467 61.783 62.100 0.251 0.000 0.951 83 T CB 1.708 70.681 68.868 0.175 0.000 0.933 83 T HN 0.064 nan 8.240 nan 0.000 0.447 84 V N 5.031 125.089 119.914 0.241 0.000 2.775 84 V HA 0.275 4.396 4.120 0.001 0.000 0.299 84 V C 0.878 177.023 176.094 0.086 0.000 1.062 84 V CA 0.086 62.401 62.300 0.026 0.000 1.063 84 V CB 1.217 33.044 31.823 0.005 0.000 0.994 84 V HN 0.840 nan 8.190 nan 0.000 0.483 85 L N 2.775 124.043 121.223 0.074 0.000 2.519 85 L HA 0.583 4.924 4.340 0.001 0.000 0.194 85 L C 0.984 177.948 176.870 0.157 0.000 1.072 85 L CA 0.912 55.891 54.840 0.231 0.000 0.845 85 L CB 0.359 42.613 42.059 0.324 0.000 1.138 85 L HN 0.835 nan 8.230 nan 0.000 0.487 86 G N -0.547 108.274 108.800 0.035 0.000 2.335 86 G HA2 0.367 4.328 3.960 0.001 0.000 0.291 86 G HA3 0.367 4.328 3.960 0.001 0.000 0.291 86 G C -1.403 173.469 174.900 -0.046 0.000 1.261 86 G CA 0.117 45.197 45.100 -0.033 0.000 0.871 86 G HN -0.022 nan 8.290 nan 0.000 0.491 87 T N -1.987 112.532 114.554 -0.059 0.000 2.893 87 T HA 0.640 4.991 4.350 0.001 0.000 0.291 87 T C -0.024 174.670 174.700 -0.010 0.000 1.028 87 T CA -0.384 61.710 62.100 -0.010 0.000 0.995 87 T CB 1.543 70.386 68.868 -0.042 0.000 1.051 87 T HN 0.667 nan 8.240 nan 0.000 0.470 88 T N 2.476 117.082 114.554 0.086 0.000 2.908 88 T HA 0.156 4.506 4.350 0.001 0.000 0.301 88 T C 1.011 175.701 174.700 -0.017 0.000 1.019 88 T CA -0.169 61.954 62.100 0.039 0.000 1.152 88 T CB 0.439 69.400 68.868 0.155 0.000 0.966 88 T HN 0.723 nan 8.240 nan 0.000 0.540 89 S N 1.322 116.977 115.700 -0.075 0.000 2.520 89 S HA 0.429 4.900 4.470 0.001 0.000 0.219 89 S C 0.865 175.406 174.600 -0.098 0.000 1.028 89 S CA -0.083 58.080 58.200 -0.062 0.000 0.921 89 S CB 0.708 63.885 63.200 -0.038 0.000 0.844 89 S HN 1.009 nan 8.310 nan 0.000 0.495 90 G N 0.198 108.918 108.800 -0.132 0.000 2.667 90 G HA2 0.577 4.538 3.960 0.001 0.000 0.294 90 G HA3 0.577 4.538 3.960 0.001 0.000 0.294 90 G C -1.241 173.706 174.900 0.078 0.000 1.467 90 G CA -0.235 44.851 45.100 -0.024 0.000 0.852 90 G HN 0.100 nan 8.290 nan 0.000 0.521 100 N N -1.413 117.149 118.700 -0.229 0.000 2.405 100 N HA -0.121 4.620 4.740 0.001 0.000 0.218 100 N C 0.302 175.837 175.510 0.042 0.000 0.237 100 N CA 1.790 54.856 53.050 0.027 0.000 4.183 100 N CB -1.464 37.070 38.487 0.078 0.000 0.836 100 N HN 0.593 nan 8.380 nan 0.000 0.223 101 N N 1.547 120.234 118.700 -0.022 0.000 2.725 101 N HA 0.396 5.136 4.740 0.001 0.000 0.312 101 N C -1.029 174.529 175.510 0.081 0.000 1.295 101 N CA -0.084 52.966 53.050 0.001 0.000 0.914 101 N CB 0.808 39.135 38.487 -0.268 0.000 1.177 101 N HN 0.326 nan 8.380 nan 0.000 0.601 102 D N -0.051 120.435 120.400 0.143 0.000 2.586 102 D HA 0.200 4.841 4.640 0.001 0.000 0.254 102 D C -1.701 174.734 176.300 0.226 0.000 1.248 102 D CA -0.225 53.952 54.000 0.295 0.000 0.843 102 D CB -0.348 40.711 40.800 0.431 0.000 1.332 102 D HN 0.442 nan 8.370 nan 0.000 0.523 103 Y N -0.698 119.716 120.300 0.189 0.000 2.571 103 Y HA 0.857 5.408 4.550 0.001 0.000 0.341 103 Y C -0.350 175.653 175.900 0.171 0.000 1.076 103 Y CA -1.358 56.834 58.100 0.154 0.000 1.029 103 Y CB 1.250 39.807 38.460 0.162 0.000 1.308 103 Y HN 0.094 nan 8.280 nan 0.000 0.461 104 G N 1.524 110.537 108.800 0.355 0.000 2.690 104 G HA2 0.679 4.639 3.960 0.001 0.000 0.291 104 G HA3 0.679 4.639 3.960 0.001 0.000 0.291 104 G C -2.327 172.611 174.900 0.064 0.000 1.403 104 G CA -1.054 44.172 45.100 0.211 0.000 0.864 104 G HN 1.055 nan 8.290 nan 0.000 0.480 105 I N -0.095 120.351 120.570 -0.208 0.000 2.802 105 I HA 0.701 4.871 4.170 0.001 0.000 0.298 105 I C -1.328 174.518 176.117 -0.452 0.000 1.176 105 I CA -1.010 60.047 61.300 -0.405 0.000 1.025 105 I CB 2.370 39.910 38.000 -0.767 0.000 1.243 105 I HN 0.348 nan 8.210 nan 0.000 0.424 106 V N 6.714 126.236 119.914 -0.653 0.000 2.487 106 V HA 0.518 4.639 4.120 0.001 0.000 0.298 106 V C -0.238 175.550 176.094 -0.510 0.000 1.028 106 V CA -0.668 61.179 62.300 -0.755 0.000 0.860 106 V CB 1.684 32.594 31.823 -1.523 0.000 0.991 106 V HN 0.723 nan 8.190 nan 0.000 0.427 107 R N 3.168 123.518 120.500 -0.249 0.000 2.312 107 R HA 0.421 4.762 4.340 0.001 0.000 0.311 107 R C -1.241 174.915 176.300 -0.240 0.000 1.004 107 R CA -0.532 55.386 56.100 -0.303 0.000 0.902 107 R CB 0.688 30.851 30.300 -0.229 0.000 1.073 107 R HN 0.638 nan 8.270 nan 0.000 0.457 108 Y N 2.201 122.390 120.300 -0.184 0.000 2.526 108 Y HA -0.008 4.542 4.550 0.000 0.000 0.330 108 Y C 1.421 177.280 175.900 -0.068 0.000 1.156 108 Y CA 0.899 58.969 58.100 -0.049 0.000 1.419 108 Y CB 1.519 39.992 38.460 0.023 0.000 1.250 108 Y HN 0.721 nan 8.280 nan 0.000 0.540 109 T N -1.890 112.747 114.554 0.139 0.000 3.004 109 T HA 0.117 4.467 4.350 0.001 0.000 0.266 109 T C 0.219 174.960 174.700 0.070 0.000 0.986 109 T CA -0.477 61.656 62.100 0.055 0.000 0.902 109 T CB -0.255 68.618 68.868 0.009 0.000 1.118 109 T HN 0.555 nan 8.240 nan 0.000 0.522 110 N N 2.280 121.053 118.700 0.123 0.000 2.406 110 N HA 0.198 4.938 4.740 0.001 0.000 0.251 110 N C 1.355 176.879 175.510 0.023 0.000 1.069 110 N CA 0.072 53.172 53.050 0.083 0.000 0.947 110 N CB 1.106 39.669 38.487 0.126 0.000 1.111 110 N HN 0.245 nan 8.380 nan 0.000 0.497 111 T N -0.954 113.595 114.554 -0.008 0.000 3.023 111 T HA -0.113 4.238 4.350 0.001 0.000 0.266 111 T C 1.547 176.201 174.700 -0.077 0.000 1.093 111 T CA 1.405 63.475 62.100 -0.050 0.000 1.129 111 T CB -0.262 68.587 68.868 -0.031 0.000 0.899 111 T HN 0.590 nan 8.240 nan 0.000 0.491 112 T N -1.146 113.377 114.554 -0.052 0.000 3.023 112 T HA 0.408 4.758 4.350 0.001 0.000 0.253 112 T C 0.634 175.291 174.700 -0.073 0.000 1.038 112 T CA -0.617 61.445 62.100 -0.063 0.000 0.962 112 T CB -0.465 68.385 68.868 -0.031 0.000 1.018 112 T HN 0.476 nan 8.240 nan 0.000 0.521 113 I N 3.812 124.344 120.570 -0.062 0.000 2.692 113 I HA 0.251 4.422 4.170 0.001 0.000 0.284 113 I C -2.230 173.812 176.117 -0.125 0.000 1.159 113 I CA -2.564 58.705 61.300 -0.052 0.000 1.423 113 I CB 1.073 39.079 38.000 0.010 0.000 1.380 113 I HN -0.003 nan 8.210 nan 0.000 0.580 114 P HA 0.098 nan 4.420 nan 0.000 0.271 114 P C -1.624 175.599 177.300 -0.128 0.000 1.226 114 P CA 0.007 63.041 63.100 -0.110 0.000 0.765 114 P CB 0.169 31.834 31.700 -0.058 0.000 0.835 115 K N 2.656 122.945 120.400 -0.186 0.000 2.459 115 K HA 0.243 4.564 4.320 0.001 0.000 0.218 115 K C -0.524 176.110 176.600 0.056 0.000 1.067 115 K CA -0.528 55.677 56.287 -0.137 0.000 1.045 115 K CB 0.443 32.704 32.500 -0.399 0.000 1.623 115 K HN 0.369 nan 8.250 nan 0.000 0.509 116 D N 0.828 121.249 120.400 0.036 0.000 2.382 116 D HA 0.019 4.660 4.640 0.001 0.000 0.245 116 D C 1.005 177.286 176.300 -0.032 0.000 1.120 116 D CA 0.066 54.092 54.000 0.043 0.000 0.890 116 D CB 1.379 42.178 40.800 -0.003 0.000 1.201 116 D HN 0.559 nan 8.370 nan 0.000 0.433 117 G N 1.037 109.763 108.800 -0.124 0.000 3.471 117 G HA2 0.246 4.206 3.960 0.001 0.000 0.254 117 G HA3 0.246 4.206 3.960 0.001 0.000 0.254 117 G C 0.399 175.192 174.900 -0.177 0.000 1.199 117 G CA -0.097 44.763 45.100 -0.399 0.000 1.683 117 G HN 0.490 nan 8.290 nan 0.000 0.625 118 T N -3.887 110.597 114.554 -0.116 0.000 2.716 118 T HA 0.633 4.984 4.350 0.001 0.000 0.286 118 T C -1.078 173.542 174.700 -0.133 0.000 1.052 118 T CA -0.821 61.214 62.100 -0.110 0.000 1.024 118 T CB 2.502 71.317 68.868 -0.087 0.000 1.349 118 T HN 0.018 nan 8.240 nan 0.000 0.525 119 V N 1.597 121.386 119.914 -0.208 0.000 2.357 119 V HA 0.656 4.776 4.120 0.001 0.000 0.281 119 V C 1.126 177.110 176.094 -0.182 0.000 1.015 119 V CA 0.524 62.667 62.300 -0.262 0.000 0.827 119 V CB 0.115 31.609 31.823 -0.549 0.000 1.018 119 V HN 1.613 nan 8.190 nan 0.000 0.432 120 G N 5.003 113.737 108.800 -0.111 0.000 2.550 120 G HA2 -0.162 3.799 3.960 0.001 0.000 0.277 120 G HA3 -0.162 3.799 3.960 0.001 0.000 0.277 120 G C 0.823 175.687 174.900 -0.060 0.000 1.190 120 G CA 0.248 45.311 45.100 -0.062 0.000 0.971 120 G HN 1.530 nan 8.290 nan 0.000 0.559 121 G N -0.145 108.632 108.800 -0.040 0.000 3.605 121 G HA2 0.472 4.432 3.960 0.001 0.000 0.277 121 G HA3 0.472 4.432 3.960 0.001 0.000 0.277 121 G C 0.440 175.311 174.900 -0.050 0.000 1.093 121 G CA 1.174 46.249 45.100 -0.041 0.000 0.821 121 G HN 0.784 nan 8.290 nan 0.000 0.532 122 Q N 1.055 120.804 119.800 -0.086 0.000 2.286 122 Q HA 0.321 4.662 4.340 0.001 0.000 0.257 122 Q C -0.610 175.319 176.000 -0.118 0.000 0.941 122 Q CA -0.528 55.220 55.803 -0.091 0.000 0.912 122 Q CB 1.092 29.760 28.738 -0.118 0.000 1.192 122 Q HN 0.158 nan 8.270 nan 0.000 0.410 123 D N 2.797 123.158 120.400 -0.065 0.000 2.341 123 D HA 0.251 4.892 4.640 0.001 0.000 0.245 123 D C -0.710 175.547 176.300 -0.071 0.000 1.106 123 D CA -0.171 53.791 54.000 -0.063 0.000 0.905 123 D CB 0.573 41.356 40.800 -0.027 0.000 1.202 123 D HN 0.485 nan 8.370 nan 0.000 0.426 124 I N 2.795 123.319 120.570 -0.075 0.000 2.436 124 I HA 0.162 4.333 4.170 0.001 0.000 0.289 124 I C 1.073 177.151 176.117 -0.065 0.000 1.010 124 I CA -0.337 60.921 61.300 -0.070 0.000 1.098 124 I CB 1.254 39.213 38.000 -0.069 0.000 1.266 124 I HN 0.648 nan 8.210 nan 0.000 0.434 125 T N 0.374 114.900 114.554 -0.047 0.000 3.004 125 T HA 0.288 4.638 4.350 0.001 0.000 0.266 125 T C 0.486 175.161 174.700 -0.041 0.000 0.986 125 T CA 0.102 62.184 62.100 -0.030 0.000 0.902 125 T CB 0.258 69.121 68.868 -0.009 0.000 1.118 125 T HN 0.592 nan 8.240 nan 0.000 0.522 126 S N 0.048 115.708 115.700 -0.068 0.000 2.727 126 S HA 0.833 5.303 4.470 0.001 0.000 0.278 126 S C -1.423 173.104 174.600 -0.122 0.000 1.186 126 S CA -0.705 57.451 58.200 -0.073 0.000 0.836 126 S CB 1.206 64.379 63.200 -0.044 0.000 1.186 126 S HN 0.803 nan 8.310 nan 0.000 0.499 127 A N -0.093 122.657 122.820 -0.117 0.000 2.356 127 A HA 1.031 5.352 4.320 0.001 0.000 0.323 127 A C -0.162 177.371 177.584 -0.086 0.000 1.119 127 A CA -0.461 51.490 52.037 -0.144 0.000 0.790 127 A CB 1.177 20.074 19.000 -0.171 0.000 1.273 127 A HN 2.119 nan 8.150 nan 0.000 0.452 128 A N 1.334 124.113 122.820 -0.068 0.000 2.609 128 A HA 0.721 5.042 4.320 0.001 0.000 0.291 128 A C -1.131 176.436 177.584 -0.027 0.000 1.096 128 A CA -0.832 51.182 52.037 -0.039 0.000 0.684 128 A CB 0.982 19.965 19.000 -0.028 0.000 1.282 128 A HN 0.714 nan 8.150 nan 0.000 0.412 129 N N 0.632 119.322 118.700 -0.016 0.000 2.518 129 N HA 0.552 5.293 4.740 0.001 0.000 0.283 129 N C 0.213 175.723 175.510 -0.000 0.000 1.119 129 N CA 0.308 53.357 53.050 -0.003 0.000 0.983 129 N CB 1.731 40.218 38.487 0.001 0.000 1.139 129 N HN 0.910 nan 8.380 nan 0.000 0.465 130 A N 0.976 123.802 122.820 0.009 0.000 2.366 130 A HA 0.509 4.830 4.320 0.001 0.000 0.249 130 A C 0.403 177.991 177.584 0.007 0.000 1.084 130 A CA -0.080 51.958 52.037 0.003 0.000 0.794 130 A CB 0.046 19.056 19.000 0.017 0.000 1.034 130 A HN 0.701 nan 8.150 nan 0.000 0.491 131 T N -1.758 112.796 114.554 -0.001 0.000 2.903 131 T HA 0.538 4.888 4.350 0.001 0.000 0.299 131 T C -0.461 174.240 174.700 0.001 0.000 1.093 131 T CA -0.764 61.338 62.100 0.003 0.000 1.002 131 T CB 0.856 69.723 68.868 -0.002 0.000 1.127 131 T HN 0.620 nan 8.240 nan 0.000 0.488 132 V N 2.162 122.080 119.914 0.007 0.000 2.617 132 V HA 0.414 4.535 4.120 0.001 0.000 0.304 132 V C 1.772 177.864 176.094 -0.003 0.000 1.040 132 V CA 1.690 63.993 62.300 0.005 0.000 1.149 132 V CB 0.019 31.848 31.823 0.011 0.000 0.914 132 V HN 1.574 nan 8.190 nan 0.000 0.487 133 G N 4.067 112.861 108.800 -0.009 0.000 2.175 133 G HA2 -0.280 3.680 3.960 0.001 0.000 0.244 133 G HA3 -0.280 3.680 3.960 0.001 0.000 0.244 133 G C 0.241 175.128 174.900 -0.022 0.000 0.982 133 G CA 0.252 45.343 45.100 -0.014 0.000 0.641 133 G HN 0.673 nan 8.290 nan 0.000 0.527 134 M N 1.672 121.256 119.600 -0.027 0.000 2.228 134 M HA 0.581 5.062 4.480 0.001 0.000 0.351 134 M C 0.784 177.052 176.300 -0.053 0.000 1.233 134 M CA 0.331 55.609 55.300 -0.036 0.000 1.129 134 M CB 0.681 33.258 32.600 -0.039 0.000 1.604 134 M HN 0.693 nan 8.290 nan 0.000 0.457 135 A N 5.397 128.184 122.820 -0.056 0.000 2.362 135 A HA 0.590 4.910 4.320 0.001 0.000 0.276 135 A C -0.570 176.948 177.584 -0.110 0.000 1.153 135 A CA -0.562 51.431 52.037 -0.073 0.000 0.813 135 A CB 0.082 19.046 19.000 -0.059 0.000 1.081 135 A HN 0.876 nan 8.150 nan 0.000 0.507 136 V N -0.061 119.763 119.914 -0.150 0.000 3.160 136 V HA 0.965 5.086 4.120 0.001 0.000 0.310 136 V C -0.296 175.619 176.094 -0.298 0.000 1.181 136 V CA -0.569 61.592 62.300 -0.232 0.000 1.047 136 V CB 1.690 33.365 31.823 -0.247 0.000 1.068 136 V HN 0.792 nan 8.190 nan 0.000 0.441 137 T N 1.659 115.924 114.554 -0.482 0.000 2.933 137 T HA 0.663 5.014 4.350 0.001 0.000 0.305 137 T C -0.868 173.563 174.700 -0.450 0.000 1.092 137 T CA -0.583 61.213 62.100 -0.507 0.000 1.008 137 T CB 2.017 70.292 68.868 -0.989 0.000 1.102 137 T HN 1.043 nan 8.240 nan 0.000 0.469 138 R N 1.337 121.756 120.500 -0.134 0.000 2.803 138 R HA 0.761 5.101 4.340 0.001 0.000 0.276 138 R C -1.106 175.287 176.300 0.155 0.000 0.978 138 R CA -0.905 55.234 56.100 0.065 0.000 0.939 138 R CB 1.720 32.141 30.300 0.202 0.000 1.179 138 R HN 0.616 nan 8.270 nan 0.000 0.472 139 R N 1.435 122.051 120.500 0.193 0.000 2.628 139 R HA 0.580 4.921 4.340 0.001 0.000 0.288 139 R C -1.426 174.926 176.300 0.086 0.000 0.980 139 R CA -0.567 55.620 56.100 0.145 0.000 0.891 139 R CB 2.237 32.613 30.300 0.127 0.000 1.188 139 R HN 0.825 nan 8.270 nan 0.000 0.450 140 G N -0.209 108.635 108.800 0.074 0.000 2.690 140 G HA2 0.207 4.168 3.960 0.001 0.000 0.291 140 G HA3 0.207 4.168 3.960 0.001 0.000 0.291 140 G C 0.169 175.080 174.900 0.018 0.000 1.403 140 G CA -0.292 44.828 45.100 0.032 0.000 0.864 140 G HN 0.591 nan 8.290 nan 0.000 0.480 141 S N -0.913 114.778 115.700 -0.016 0.000 2.481 141 S HA -0.033 4.437 4.470 0.001 0.000 0.231 141 S C 1.694 176.297 174.600 0.005 0.000 0.996 141 S CA 2.018 60.207 58.200 -0.019 0.000 0.942 141 S CB -0.026 63.135 63.200 -0.066 0.000 0.768 141 S HN 0.431 nan 8.310 nan 0.000 0.520 142 T N 1.908 116.470 114.554 0.012 0.000 2.988 142 T HA 0.144 4.495 4.350 0.001 0.000 0.240 142 T C 1.129 175.857 174.700 0.047 0.000 1.014 142 T CA 1.184 63.297 62.100 0.022 0.000 1.155 142 T CB -0.189 68.686 68.868 0.010 0.000 0.872 142 T HN 0.777 nan 8.240 nan 0.000 0.440 157 T N 1.450 116.001 114.554 -0.005 0.000 2.794 157 T HA 0.723 5.074 4.350 0.001 0.000 0.280 157 T C -1.024 173.530 174.700 -0.243 0.000 0.987 157 T CA -0.175 61.915 62.100 -0.017 0.000 0.993 157 T CB 0.735 69.583 68.868 -0.034 0.000 0.939 157 T HN 0.439 nan 8.240 nan 0.000 0.449 158 H N 0.779 119.853 119.070 0.007 0.000 2.930 158 H HA 0.518 5.075 4.556 0.001 0.000 0.371 158 H C -0.678 174.624 175.328 -0.043 0.000 1.169 158 H CA -0.636 55.407 56.048 -0.007 0.000 1.157 158 H CB 2.344 32.113 29.762 0.011 0.000 1.789 158 H HN 0.500 nan 8.280 nan 0.000 0.547 159 S N 0.068 115.798 115.700 0.050 0.000 2.689 159 S HA 0.857 5.328 4.470 0.001 0.000 0.306 159 S C 0.261 174.852 174.600 -0.015 0.000 1.104 159 S CA -0.092 58.091 58.200 -0.029 0.000 0.973 159 S CB 2.489 65.648 63.200 -0.069 0.000 1.121 159 S HN 0.929 nan 8.310 nan 0.000 0.523 160 G N 0.650 109.419 108.800 -0.052 0.000 2.393 160 G HA2 0.522 4.483 3.960 0.001 0.000 0.264 160 G HA3 0.522 4.483 3.960 0.001 0.000 0.264 160 G C -1.381 173.484 174.900 -0.058 0.000 1.221 160 G CA 0.065 45.145 45.100 -0.034 0.000 0.912 160 G HN 1.229 nan 8.290 nan 0.000 0.483 161 S N -1.527 114.143 115.700 -0.050 0.000 2.588 161 S HA 0.715 5.186 4.470 0.001 0.000 0.275 161 S C -0.824 173.747 174.600 -0.050 0.000 1.130 161 S CA -0.606 57.561 58.200 -0.054 0.000 0.855 161 S CB 1.681 64.858 63.200 -0.039 0.000 1.116 161 S HN 1.196 nan 8.310 nan 0.000 0.472 162 V N 2.616 122.500 119.914 -0.050 0.000 2.555 162 V HA 0.314 4.435 4.120 0.001 0.000 0.286 162 V C 1.615 177.700 176.094 -0.014 0.000 1.044 162 V CA 0.567 62.849 62.300 -0.030 0.000 1.026 162 V CB 0.752 32.559 31.823 -0.025 0.000 0.981 162 V HN 1.198 nan 8.190 nan 0.000 0.480 163 T N 0.963 115.513 114.554 -0.007 0.000 2.990 163 T HA 0.610 4.960 4.350 0.001 0.000 0.249 163 T C 0.357 175.067 174.700 0.017 0.000 1.039 163 T CA 0.486 62.584 62.100 -0.002 0.000 1.036 163 T CB 0.543 69.401 68.868 -0.016 0.000 0.994 163 T HN 1.046 nan 8.240 nan 0.000 0.489 164 A N 0.353 123.194 122.820 0.036 0.000 2.608 164 A HA 0.739 5.060 4.320 0.001 0.000 0.292 164 A C -1.752 175.883 177.584 0.086 0.000 1.066 164 A CA -0.980 51.093 52.037 0.059 0.000 0.676 164 A CB 0.857 19.901 19.000 0.073 0.000 1.277 164 A HN 0.298 nan 8.150 nan 0.000 0.413 165 L N 0.591 121.866 121.223 0.086 0.000 2.279 165 L HA 0.571 4.912 4.340 0.001 0.000 0.262 165 L C 1.047 177.980 176.870 0.105 0.000 1.019 165 L CA -0.883 54.017 54.840 0.099 0.000 0.823 165 L CB 1.438 43.540 42.059 0.071 0.000 1.358 165 L HN 1.017 nan 8.230 nan 0.000 0.432 166 N N 0.554 119.322 118.700 0.113 0.000 2.721 166 N HA -0.183 4.558 4.740 0.001 0.000 0.249 166 N C -0.460 175.116 175.510 0.109 0.000 1.072 166 N CA 0.383 53.496 53.050 0.106 0.000 0.710 166 N CB -0.075 38.459 38.487 0.078 0.000 0.993 166 N HN 0.731 nan 8.380 nan 0.000 0.547 167 A N 0.063 122.962 122.820 0.133 0.000 2.293 167 A HA 0.572 4.892 4.320 0.001 0.000 0.302 167 A C 0.343 177.925 177.584 -0.004 0.000 1.119 167 A CA 0.046 52.140 52.037 0.095 0.000 0.823 167 A CB 0.964 20.090 19.000 0.210 0.000 1.097 167 A HN 0.258 nan 8.150 nan 0.000 0.491 168 T N 1.214 115.725 114.554 -0.071 0.000 2.795 168 T HA 0.532 4.882 4.350 0.001 0.000 0.282 168 T C -0.584 173.873 174.700 -0.404 0.000 0.980 168 T CA -0.188 61.793 62.100 -0.198 0.000 1.012 168 T CB 0.963 69.786 68.868 -0.075 0.000 0.936 168 T HN 0.452 nan 8.240 nan 0.000 0.457 169 V N 4.164 123.713 119.914 -0.608 0.000 2.483 169 V HA 0.465 4.585 4.120 0.001 0.000 0.297 169 V C -0.277 175.333 176.094 -0.807 0.000 1.027 169 V CA -1.085 60.720 62.300 -0.825 0.000 0.855 169 V CB 1.777 32.894 31.823 -1.177 0.000 0.995 169 V HN 0.781 nan 8.190 nan 0.000 0.424 170 N N 3.150 121.488 118.700 -0.603 0.000 2.469 170 N HA 0.311 5.052 4.740 0.001 0.000 0.253 170 N C -0.245 175.042 175.510 -0.372 0.000 0.970 170 N CA -0.388 52.394 53.050 -0.446 0.000 0.940 170 N CB 0.923 39.249 38.487 -0.269 0.000 1.128 170 N HN 0.535 nan 8.380 nan 0.000 0.503 171 Y N 2.375 122.592 120.300 -0.137 0.000 2.490 171 Y HA 0.327 4.878 4.550 0.002 0.000 0.281 171 Y C 1.635 177.501 175.900 -0.056 0.000 1.174 171 Y CA 0.467 58.519 58.100 -0.080 0.000 1.295 171 Y CB -0.285 38.163 38.460 -0.021 0.000 1.062 171 Y HN 0.739 nan 8.280 nan 0.000 0.522 172 G N -0.946 107.882 108.800 0.048 0.000 2.707 172 G HA2 0.175 4.136 3.960 0.001 0.000 0.686 172 G HA3 0.175 4.136 3.960 0.001 0.000 0.686 172 G C 0.555 175.471 174.900 0.027 0.000 1.315 172 G CA -0.414 44.701 45.100 0.025 0.000 0.832 172 G HN 0.903 nan 8.290 nan 0.000 0.573 173 G N -0.976 107.831 108.800 0.012 0.000 2.361 173 G HA2 0.336 4.297 3.960 0.001 0.000 0.294 173 G HA3 0.336 4.297 3.960 0.001 0.000 0.294 173 G C 2.129 177.026 174.900 -0.005 0.000 1.004 173 G CA 1.269 46.374 45.100 0.009 0.000 0.870 173 G HN 3.118 nan 8.290 nan 0.000 0.510 174 G N -1.398 107.388 108.800 -0.023 0.000 2.176 174 G HA2 -0.240 3.721 3.960 0.001 0.000 0.253 174 G HA3 -0.240 3.721 3.960 0.001 0.000 0.253 174 G C 0.047 174.896 174.900 -0.085 0.000 0.979 174 G CA 0.507 45.581 45.100 -0.043 0.000 0.641 174 G HN 0.775 nan 8.290 nan 0.000 0.530 175 D N 1.080 121.437 120.400 -0.072 0.000 2.494 175 D HA 0.501 5.141 4.640 0.001 0.000 0.217 175 D C 0.197 176.381 176.300 -0.194 0.000 1.153 175 D CA 0.132 54.038 54.000 -0.158 0.000 0.954 175 D CB 1.205 42.021 40.800 0.027 0.000 1.034 175 D HN 0.190 nan 8.370 nan 0.000 0.518 176 V N 1.945 121.679 119.914 -0.300 0.000 2.628 176 V HA 0.496 4.616 4.120 0.001 0.000 0.306 176 V C 0.296 176.013 176.094 -0.628 0.000 1.045 176 V CA -0.970 61.053 62.300 -0.463 0.000 0.905 176 V CB 2.144 33.686 31.823 -0.468 0.000 0.997 176 V HN 0.267 nan 8.190 nan 0.000 0.436 177 V N 1.862 121.367 119.914 -0.682 0.000 2.715 177 V HA 0.757 4.878 4.120 0.001 0.000 0.310 177 V C -1.359 174.351 176.094 -0.641 0.000 1.054 177 V CA -0.667 61.328 62.300 -0.507 0.000 0.928 177 V CB 1.595 33.351 31.823 -0.112 0.000 1.007 177 V HN 0.671 nan 8.190 nan 0.000 0.437 178 Y N 1.311 121.580 120.300 -0.053 0.000 2.598 178 Y HA 0.799 5.350 4.550 0.001 0.000 0.340 178 Y C 1.196 177.104 175.900 0.013 0.000 1.038 178 Y CA -0.056 58.020 58.100 -0.041 0.000 1.100 178 Y CB 2.133 40.572 38.460 -0.036 0.000 1.281 178 Y HN 1.177 nan 8.280 nan 0.000 0.488 179 G N 0.906 109.821 108.800 0.192 0.000 2.147 179 G HA2 -0.210 3.750 3.960 0.001 0.000 0.244 179 G HA3 -0.210 3.750 3.960 0.001 0.000 0.244 179 G C -0.397 174.597 174.900 0.157 0.000 1.005 179 G CA -0.386 44.808 45.100 0.156 0.000 0.713 179 G HN 0.236 nan 8.290 nan 0.000 0.515 180 M N 0.147 119.840 119.600 0.155 0.000 2.274 180 M HA 0.507 4.988 4.480 0.001 0.000 0.344 180 M C 0.966 177.428 176.300 0.270 0.000 1.161 180 M CA -1.392 54.039 55.300 0.219 0.000 1.126 180 M CB 0.801 33.521 32.600 0.201 0.000 1.522 180 M HN 0.105 nan 8.290 nan 0.000 0.461 181 I N 2.328 123.085 120.570 0.312 0.000 2.416 181 I HA 0.253 4.424 4.170 0.001 0.000 0.288 181 I C 0.664 176.984 176.117 0.340 0.000 1.051 181 I CA -0.217 61.251 61.300 0.281 0.000 1.375 181 I CB 0.496 38.658 38.000 0.269 0.000 1.407 181 I HN 0.558 nan 8.210 nan 0.000 0.516 182 R N 4.853 125.477 120.500 0.207 0.000 2.540 182 R HA 0.668 5.009 4.340 0.001 0.000 0.287 182 R C -0.573 175.711 176.300 -0.026 0.000 0.980 182 R CA -0.258 55.834 56.100 -0.013 0.000 0.966 182 R CB 1.582 31.871 30.300 -0.019 0.000 1.106 182 R HN 0.833 nan 8.270 nan 0.000 0.480 183 T N -0.158 114.341 114.554 -0.091 0.000 2.787 183 T HA 0.362 4.713 4.350 0.001 0.000 0.297 183 T C -0.827 173.833 174.700 -0.067 0.000 1.221 183 T CA -1.125 60.960 62.100 -0.025 0.000 1.006 183 T CB 1.320 70.228 68.868 0.067 0.000 1.328 183 T HN 0.705 nan 8.240 nan 0.000 0.509 191 c N 2.380 120.963 118.600 -0.028 0.000 2.517 191 c HA 0.788 5.359 4.570 0.001 0.000 0.357 191 c C -2.335 171.697 174.090 -0.096 0.000 1.485 191 c CA -1.825 54.450 56.329 -0.089 0.000 2.148 191 c CB 0.195 42.598 42.510 -0.178 0.000 2.019 191 c HN 0.672 nan 8.230 nan 0.000 0.576 192 P HA 0.412 nan 4.420 nan 0.000 0.276 192 P C 0.828 178.120 177.300 -0.014 0.000 1.243 192 P CA 2.072 65.159 63.100 -0.021 0.000 0.768 192 P CB 0.632 32.320 31.700 -0.019 0.000 0.856 193 G N 3.283 112.076 108.800 -0.013 0.000 2.238 193 G HA2 -0.206 3.755 3.960 0.001 0.000 0.217 193 G HA3 -0.206 3.755 3.960 0.001 0.000 0.217 193 G C 0.875 175.758 174.900 -0.028 0.000 0.996 193 G CA -0.112 44.974 45.100 -0.023 0.000 0.632 193 G HN 0.443 nan 8.290 nan 0.000 0.503 194 D N 1.172 121.563 120.400 -0.015 0.000 2.323 194 D HA 0.202 4.843 4.640 0.001 0.000 0.209 194 D C 1.459 177.755 176.300 -0.006 0.000 0.973 194 D CA 0.776 54.772 54.000 -0.006 0.000 0.874 194 D CB 0.015 40.818 40.800 0.005 0.000 0.930 194 D HN 0.350 nan 8.370 nan 0.000 0.521 195 S N -0.528 115.175 115.700 0.005 0.000 2.573 195 S HA 0.238 4.709 4.470 0.001 0.000 0.297 195 S C 1.556 176.127 174.600 -0.047 0.000 1.280 195 S CA 0.904 59.122 58.200 0.029 0.000 1.061 195 S CB 0.596 63.877 63.200 0.135 0.000 0.812 195 S HN 0.486 nan 8.310 nan 0.000 0.500 196 G N 2.477 111.250 108.800 -0.045 0.000 2.184 196 G HA2 -0.216 3.745 3.960 0.001 0.000 0.264 196 G HA3 -0.216 3.745 3.960 0.001 0.000 0.264 196 G C 0.446 175.320 174.900 -0.043 0.000 0.975 196 G CA 0.109 45.176 45.100 -0.056 0.000 0.642 196 G HN 1.127 nan 8.290 nan 0.000 0.536 197 G N 0.430 109.216 108.800 -0.023 0.000 2.599 197 G HA2 0.610 4.570 3.960 0.001 0.000 0.264 197 G HA3 0.610 4.570 3.960 0.001 0.000 0.264 197 G C -1.840 173.042 174.900 -0.029 0.000 1.200 197 G CA -0.365 44.696 45.100 -0.065 0.000 0.896 197 G HN 0.307 nan 8.290 nan 0.000 0.536 198 P HA 0.262 nan 4.420 nan 0.000 0.278 198 P C -0.885 176.494 177.300 0.131 0.000 1.238 198 P CA -0.446 62.487 63.100 -0.277 0.000 0.794 198 P CB 1.706 32.962 31.700 -0.740 0.000 0.955 199 L N 5.198 126.556 121.223 0.225 0.000 2.333 199 L HA 0.562 4.903 4.340 0.001 0.000 0.280 199 L C -0.966 176.066 176.870 0.270 0.000 1.004 199 L CA -0.703 54.157 54.840 0.033 0.000 0.820 199 L CB 0.721 42.474 42.059 -0.511 0.000 1.247 199 L HN 0.412 nan 8.230 nan 0.000 0.416 200 Y N 1.492 121.809 120.300 0.029 0.000 2.677 200 Y HA 0.798 5.349 4.550 0.001 0.000 0.334 200 Y C -0.960 174.939 175.900 -0.001 0.000 1.154 200 Y CA -1.348 56.795 58.100 0.072 0.000 1.070 200 Y CB 1.577 40.130 38.460 0.155 0.000 1.294 200 Y HN 0.436 nan 8.280 nan 0.000 0.475 201 S N 1.597 117.392 115.700 0.159 0.000 2.664 201 S HA 0.640 5.111 4.470 0.001 0.000 0.262 201 S C -0.158 174.510 174.600 0.114 0.000 1.229 201 S CA 0.233 58.438 58.200 0.009 0.000 1.151 201 S CB -0.371 62.818 63.200 -0.019 0.000 1.054 201 S HN 2.027 nan 8.310 nan 0.000 0.483 208 R N 1.732 122.270 120.500 0.064 0.000 2.229 208 R HA 0.791 5.132 4.340 0.001 0.000 0.328 208 R C 0.183 176.505 176.300 0.036 0.000 1.009 208 R CA -0.309 55.803 56.100 0.019 0.000 0.864 208 R CB 1.373 31.681 30.300 0.013 0.000 1.085 208 R HN 0.429 nan 8.270 nan 0.000 0.453 209 A N 4.092 126.839 122.820 -0.123 0.000 2.409 209 A HA 0.222 4.543 4.320 0.001 0.000 0.262 209 A C 0.697 178.207 177.584 -0.123 0.000 1.113 209 A CA -0.219 51.648 52.037 -0.284 0.000 0.790 209 A CB 0.204 18.561 19.000 -1.073 0.000 1.046 209 A HN 0.703 nan 8.150 nan 0.000 0.496 210 I N 1.140 121.748 120.570 0.062 0.000 4.197 210 I HA 0.255 4.426 4.170 0.001 0.000 0.307 210 I C 1.122 177.307 176.117 0.113 0.000 1.236 210 I CA 1.241 62.564 61.300 0.039 0.000 1.321 210 I CB -0.391 37.620 38.000 0.018 0.000 1.309 210 I HN 0.723 nan 8.210 nan 0.000 0.450 211 G N 1.174 110.125 108.800 0.252 0.000 2.645 211 G HA2 0.676 4.636 3.960 0.001 0.000 0.292 211 G HA3 0.676 4.636 3.960 0.001 0.000 0.292 211 G C -1.824 173.356 174.900 0.468 0.000 1.415 211 G CA -0.431 44.861 45.100 0.321 0.000 0.785 211 G HN -0.068 nan 8.290 nan 0.000 0.483 212 L N 0.666 122.171 121.223 0.471 0.000 2.385 212 L HA 0.446 4.787 4.340 0.001 0.000 0.273 212 L C 0.133 177.250 176.870 0.412 0.000 0.990 212 L CA -0.847 54.224 54.840 0.385 0.000 0.821 212 L CB 2.411 44.647 42.059 0.295 0.000 1.279 212 L HN 0.482 nan 8.230 nan 0.000 0.412 213 T N 0.510 115.247 114.554 0.305 0.000 2.853 213 T HA 0.011 4.362 4.350 0.001 0.000 0.298 213 T C 0.843 175.539 174.700 -0.007 0.000 0.978 213 T CA 0.204 62.289 62.100 -0.024 0.000 1.152 213 T CB 1.315 70.187 68.868 0.007 0.000 0.914 213 T HN 0.767 nan 8.240 nan 0.000 0.539 214 S N 2.106 117.766 115.700 -0.066 0.000 2.641 214 S HA 0.541 5.012 4.470 0.001 0.000 0.239 214 S C 0.789 175.429 174.600 0.066 0.000 1.081 214 S CA 0.541 58.832 58.200 0.150 0.000 0.904 214 S CB 0.174 63.527 63.200 0.255 0.000 0.803 214 S HN 1.060 nan 8.310 nan 0.000 0.510 215 G N -1.485 107.350 108.800 0.057 0.000 2.451 215 G HA2 0.543 4.504 3.960 0.001 0.000 0.292 215 G HA3 0.543 4.504 3.960 0.001 0.000 0.292 215 G C -0.416 174.603 174.900 0.199 0.000 1.427 215 G CA -0.002 45.144 45.100 0.077 0.000 0.792 215 G HN 1.014 nan 8.290 nan 0.000 0.498 216 G N -1.220 107.698 108.800 0.197 0.000 2.364 216 G HA2 0.873 4.833 3.960 0.001 0.000 0.286 216 G HA3 0.873 4.833 3.960 0.001 0.000 0.286 216 G C -0.561 174.426 174.900 0.146 0.000 1.241 216 G CA 1.106 46.343 45.100 0.228 0.000 0.887 216 G HN 2.157 nan 8.290 nan 0.000 0.484 217 S N -1.808 113.945 115.700 0.088 0.000 2.638 217 S HA 0.943 5.414 4.470 0.001 0.000 0.274 217 S C 0.386 174.997 174.600 0.018 0.000 1.157 217 S CA 0.517 58.752 58.200 0.059 0.000 0.826 217 S CB 1.439 64.686 63.200 0.079 0.000 1.139 217 S HN 2.883 nan 8.310 nan 0.000 0.474 218 G N 1.153 109.958 108.800 0.009 0.000 2.632 218 G HA2 0.193 4.154 3.960 0.001 0.000 0.224 218 G HA3 0.193 4.154 3.960 0.001 0.000 0.224 218 G C -0.820 174.067 174.900 -0.021 0.000 1.341 218 G CA 0.209 45.304 45.100 -0.008 0.000 0.880 218 G HN 2.169 nan 8.290 nan 0.000 0.566 219 N N -3.646 115.033 118.700 -0.034 0.000 3.179 219 N HA 0.496 5.236 4.740 0.001 0.000 0.250 219 N C 0.416 175.882 175.510 -0.072 0.000 1.507 219 N CA 0.089 53.109 53.050 -0.050 0.000 0.883 219 N CB 0.722 39.189 38.487 -0.033 0.000 1.435 219 N HN 0.846 nan 8.380 nan 0.000 0.532 220 c N -0.824 117.713 118.600 -0.105 0.000 2.539 220 c HA 0.213 4.784 4.570 0.001 0.000 0.268 220 c C 2.418 176.478 174.090 -0.051 0.000 1.395 220 c CA 0.848 57.091 56.329 -0.143 0.000 1.757 220 c CB -1.411 40.926 42.510 -0.288 0.000 1.851 220 c HN 0.807 nan 8.230 nan 0.000 0.545 221 S N 1.505 117.189 115.700 -0.027 0.000 2.371 221 S HA -0.078 4.393 4.470 0.001 0.000 0.221 221 S C 1.993 176.591 174.600 -0.003 0.000 1.036 221 S CA 1.822 60.020 58.200 -0.003 0.000 0.965 221 S CB -0.144 63.056 63.200 -0.000 0.000 0.845 221 S HN 0.694 nan 8.310 nan 0.000 0.475 222 S N -0.173 115.521 115.700 -0.010 0.000 2.517 222 S HA 0.546 5.017 4.470 0.001 0.000 0.214 222 S C 0.932 175.526 174.600 -0.010 0.000 0.991 222 S CA 0.293 58.489 58.200 -0.007 0.000 0.906 222 S CB 0.024 63.221 63.200 -0.004 0.000 0.789 222 S HN 1.237 nan 8.310 nan 0.000 0.513 223 G N -0.884 107.904 108.800 -0.020 0.000 2.674 223 G HA2 0.445 4.406 3.960 0.001 0.000 0.686 223 G HA3 0.445 4.406 3.960 0.001 0.000 0.686 223 G C -0.345 174.539 174.900 -0.027 0.000 1.195 223 G CA -0.568 44.520 45.100 -0.021 0.000 0.776 223 G HN 1.149 nan 8.290 nan 0.000 0.654 224 G N -1.027 107.753 108.800 -0.035 0.000 2.682 224 G HA2 0.926 4.887 3.960 0.001 0.000 0.303 224 G HA3 0.926 4.887 3.960 0.001 0.000 0.303 224 G C -0.975 173.894 174.900 -0.051 0.000 1.341 224 G CA 0.473 45.552 45.100 -0.035 0.000 0.784 224 G HN 1.245 nan 8.290 nan 0.000 0.497 225 T N 0.579 115.090 114.554 -0.072 0.000 2.848 225 T HA 0.704 5.054 4.350 0.001 0.000 0.285 225 T C -0.725 173.837 174.700 -0.230 0.000 0.995 225 T CA -0.182 61.818 62.100 -0.166 0.000 0.970 225 T CB 1.716 70.481 68.868 -0.172 0.000 0.976 225 T HN 0.518 nan 8.240 nan 0.000 0.441 226 T N 3.063 117.441 114.554 -0.292 0.000 2.876 226 T HA 0.694 5.044 4.350 0.001 0.000 0.289 226 T C -1.124 173.289 174.700 -0.478 0.000 1.014 226 T CA -0.452 61.467 62.100 -0.301 0.000 0.986 226 T CB 0.718 69.478 68.868 -0.180 0.000 1.021 226 T HN 0.327 nan 8.240 nan 0.000 0.458 227 F N 1.831 121.637 119.950 -0.240 0.000 2.508 227 F HA 0.754 5.282 4.527 0.001 0.000 0.325 227 F C -0.584 174.992 175.800 -0.373 0.000 1.090 227 F CA -1.013 56.936 58.000 -0.084 0.000 0.945 227 F CB 1.384 40.375 39.000 -0.014 0.000 1.156 227 F HN 0.432 nan 8.300 nan 0.000 0.463 228 F N 0.404 120.529 119.950 0.292 0.000 2.576 228 F HA 0.416 4.944 4.527 0.001 0.000 0.313 228 F C -0.317 175.620 175.800 0.229 0.000 1.078 228 F CA -1.186 56.952 58.000 0.230 0.000 0.921 228 F CB 1.772 40.873 39.000 0.168 0.000 1.232 228 F HN 0.270 nan 8.300 nan 0.000 0.459 229 Q N 4.140 124.179 119.800 0.398 0.000 2.288 229 Q HA 0.385 4.726 4.340 0.001 0.000 0.258 229 Q C -2.758 173.425 176.000 0.305 0.000 0.957 229 Q CA -1.869 54.134 55.803 0.334 0.000 0.919 229 Q CB 1.220 30.166 28.738 0.346 0.000 1.185 229 Q HN 0.144 nan 8.270 nan 0.000 0.408 230 P HA -0.073 nan 4.420 nan 0.000 0.267 230 P C 0.093 177.466 177.300 0.123 0.000 1.209 230 P CA 0.055 63.253 63.100 0.164 0.000 0.763 230 P CB 1.007 32.777 31.700 0.116 0.000 0.816 231 V N 3.809 123.785 119.914 0.104 0.000 2.809 231 V HA -0.179 3.942 4.120 0.001 0.000 0.256 231 V C 1.951 178.010 176.094 -0.058 0.000 1.080 231 V CA 2.690 65.017 62.300 0.045 0.000 1.102 231 V CB -1.227 30.616 31.823 0.033 0.000 0.705 231 V HN 0.671 nan 8.190 nan 0.000 0.475 232 T N -2.952 111.572 114.554 -0.050 0.000 2.833 232 T HA -0.218 4.133 4.350 0.001 0.000 0.269 232 T C 1.749 176.380 174.700 -0.114 0.000 1.054 232 T CA 1.565 63.617 62.100 -0.080 0.000 1.135 232 T CB -0.394 68.443 68.868 -0.052 0.000 0.869 232 T HN 0.573 nan 8.240 nan 0.000 0.466 233 E N 1.557 121.694 120.200 -0.104 0.000 2.106 233 E HA 0.033 4.384 4.350 0.001 0.000 0.192 233 E C 1.879 178.220 176.600 -0.432 0.000 0.984 233 E CA 0.835 57.140 56.400 -0.158 0.000 0.806 233 E CB -0.253 29.434 29.700 -0.020 0.000 0.750 233 E HN 0.660 nan 8.360 nan 0.000 0.458 234 A N 1.140 123.619 122.820 -0.569 0.000 2.305 234 A HA 0.065 4.386 4.320 0.001 0.000 0.236 234 A C 1.705 178.990 177.584 -0.498 0.000 1.392 234 A CA 0.032 51.489 52.037 -0.966 0.000 1.205 234 A CB -0.661 17.946 19.000 -0.655 0.000 0.881 234 A HN 0.127 nan 8.150 nan 0.000 0.558 235 V N -0.759 119.038 119.914 -0.196 0.000 2.404 235 V HA -0.504 3.617 4.120 0.001 0.000 0.264 235 V C 2.801 178.781 176.094 -0.191 0.000 1.214 235 V CA 2.650 64.861 62.300 -0.148 0.000 1.106 235 V CB -1.124 30.617 31.823 -0.136 0.000 0.891 235 V HN 0.813 nan 8.190 nan 0.000 0.455 236 A N -2.009 120.607 122.820 -0.340 0.000 1.940 236 A HA -0.214 4.106 4.320 0.001 0.000 0.219 236 A C 1.717 179.091 177.584 -0.350 0.000 1.176 236 A CA 2.318 54.114 52.037 -0.402 0.000 0.631 236 A CB -0.516 18.026 19.000 -0.764 0.000 0.814 236 A HN 0.714 nan 8.150 nan 0.000 0.446 237 Y N -0.876 119.336 120.300 -0.146 0.000 2.457 237 Y HA 0.395 4.946 4.550 0.002 0.000 0.263 237 Y C 1.699 177.505 175.900 -0.156 0.000 1.164 237 Y CA -0.462 57.540 58.100 -0.163 0.000 1.274 237 Y CB -0.504 37.806 38.460 -0.249 0.000 1.097 237 Y HN 0.411 nan 8.280 nan 0.000 0.523 238 G N 0.989 109.786 108.800 -0.006 0.000 2.246 238 G HA2 -0.181 3.780 3.960 0.001 0.000 0.273 238 G HA3 -0.181 3.780 3.960 0.001 0.000 0.273 238 G C -0.066 174.821 174.900 -0.022 0.000 1.055 238 G CA 0.374 45.465 45.100 -0.017 0.000 0.851 238 G HN 0.444 nan 8.290 nan 0.000 0.500 239 V N -3.333 116.567 119.914 -0.024 0.000 3.155 239 V HA 1.026 5.147 4.120 0.001 0.000 0.313 239 V C 0.167 176.262 176.094 0.002 0.000 1.162 239 V CA -0.189 62.103 62.300 -0.012 0.000 1.048 239 V CB 1.991 33.799 31.823 -0.025 0.000 1.092 239 V HN 1.567 nan 8.190 nan 0.000 0.447 240 S N -0.208 115.516 115.700 0.039 0.000 2.588 240 S HA 0.819 5.290 4.470 0.001 0.000 0.275 240 S C -0.428 174.237 174.600 0.108 0.000 1.130 240 S CA -0.270 57.953 58.200 0.039 0.000 0.855 240 S CB 1.251 64.465 63.200 0.023 0.000 1.116 240 S HN 2.152 nan 8.310 nan 0.000 0.472 241 V N 0.137 120.070 119.914 0.032 0.000 3.133 241 V HA 0.809 4.930 4.120 0.001 0.000 0.305 241 V C -0.356 175.806 176.094 0.113 0.000 1.084 241 V CA -0.345 61.953 62.300 -0.003 0.000 1.089 241 V CB -0.251 31.472 31.823 -0.167 0.000 1.073 241 V HN 1.332 nan 8.190 nan 0.000 0.477 242 Y N 0.000 120.324 120.300 0.041 0.000 2.660 242 Y HA 0.000 4.550 4.550 0.001 0.000 0.201 242 Y CA 0.000 58.130 58.100 0.050 0.000 1.940 242 Y CB 0.000 38.505 38.460 0.075 0.000 1.050 242 Y HN 0.000 nan 8.280 nan 0.000 0.758