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 1zom_1_A DATA FIRST_RESID 16 DATA SEQUENCE IVGGTASVRG EWPWQVTLHT TRHLcGGSII GNQXXWILTA AHcVESPKIL DATA SEQUENCE RVYSGILNQA EIAEDSFFGV QEIIIHDQYK MAESGYDIAL LKLETTVNYA DATA SEQUENCE DSQRXPISLP SKGDRNIYTD cWVTGWGYRK LRDKXIQNTL QKAKIPLVTN DATA SEQUENCE EEcQKRYGHK ITHKMIcAYR EGKDAcKGDS GGSXXcVWHX XXXLVGITSW DATA SEQUENCE GEGcAQRERP GVYTNVVEYV DWILEKTQA 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 0.000 176.147 176.117 0.050 0.000 1.063 16 I CA 0.000 61.320 61.300 0.033 0.000 1.566 16 I CB 0.000 37.993 38.000 -0.012 0.000 1.214 17 V N 3.962 123.909 119.914 0.056 0.000 2.481 17 V HA 0.656 4.776 4.120 -0.001 0.000 0.286 17 V C 1.237 177.357 176.094 0.042 0.000 1.042 17 V CA 0.587 62.919 62.300 0.052 0.000 0.928 17 V CB 1.373 33.230 31.823 0.056 0.000 0.986 17 V HN 1.140 nan 8.190 nan 0.000 0.462 18 G N 3.359 112.177 108.800 0.031 0.000 2.203 18 G HA2 -0.166 3.794 3.960 -0.001 0.000 0.263 18 G HA3 -0.166 3.794 3.960 -0.001 0.000 0.263 18 G C 0.493 175.411 174.900 0.031 0.000 1.012 18 G CA 0.323 45.434 45.100 0.018 0.000 0.749 18 G HN 1.319 nan 8.290 nan 0.000 0.512 19 G N -1.353 107.473 108.800 0.044 0.000 2.583 19 G HA2 0.918 4.878 3.960 -0.001 0.000 0.280 19 G HA3 0.918 4.878 3.960 -0.001 0.000 0.280 19 G C 0.155 175.098 174.900 0.073 0.000 1.376 19 G CA 0.646 45.788 45.100 0.070 0.000 1.043 19 G HN 1.414 nan 8.290 nan 0.000 0.538 20 T N -3.788 110.827 114.554 0.102 0.000 2.865 20 T HA 0.688 5.037 4.350 -0.001 0.000 0.294 20 T C -0.017 174.729 174.700 0.076 0.000 1.119 20 T CA -0.032 62.121 62.100 0.088 0.000 1.007 20 T CB 1.400 70.334 68.868 0.110 0.000 1.225 20 T HN 1.330 nan 8.240 nan 0.000 0.515 21 A N 1.509 124.363 122.820 0.057 0.000 2.520 21 A HA 0.531 4.850 4.320 -0.001 0.000 0.245 21 A C 0.776 178.392 177.584 0.054 0.000 1.072 21 A CA -0.201 51.862 52.037 0.043 0.000 0.761 21 A CB -0.404 18.618 19.000 0.037 0.000 1.004 21 A HN 1.077 nan 8.150 nan 0.000 0.499 22 S N 1.592 117.323 115.700 0.052 0.000 2.617 22 S HA 0.423 4.892 4.470 -0.001 0.000 0.269 22 S C 0.108 174.702 174.600 -0.010 0.000 1.292 22 S CA -0.577 57.667 58.200 0.073 0.000 1.010 22 S CB 0.492 63.791 63.200 0.166 0.000 0.944 22 S HN 0.732 nan 8.310 nan 0.000 0.536 23 V N 4.552 124.406 119.914 -0.099 0.000 2.649 23 V HA 0.332 4.451 4.120 -0.001 0.000 0.292 23 V C 0.920 176.931 176.094 -0.138 0.000 1.055 23 V CA -0.546 61.680 62.300 -0.123 0.000 1.023 23 V CB 0.928 32.642 31.823 -0.183 0.000 0.992 23 V HN 0.908 nan 8.190 nan 0.000 0.480 24 R N 2.940 123.389 120.500 -0.085 0.000 2.538 24 R HA 0.280 4.619 4.340 -0.001 0.000 0.282 24 R C 1.234 177.458 176.300 -0.127 0.000 1.009 24 R CA 1.144 57.204 56.100 -0.068 0.000 1.063 24 R CB -0.163 30.118 30.300 -0.032 0.000 0.945 24 R HN 1.144 nan 8.270 nan 0.000 0.414 25 G N 3.114 111.831 108.800 -0.138 0.000 2.184 25 G HA2 -0.378 3.582 3.960 -0.001 0.000 0.264 25 G HA3 -0.378 3.582 3.960 -0.001 0.000 0.264 25 G C 0.625 175.303 174.900 -0.369 0.000 0.975 25 G CA 0.590 45.574 45.100 -0.194 0.000 0.642 25 G HN 0.799 nan 8.290 nan 0.000 0.536 26 E N -0.843 119.050 120.200 -0.511 0.000 2.204 26 E HA -0.025 4.324 4.350 -0.001 0.000 0.194 26 E C 0.767 176.507 176.600 -1.432 0.000 0.989 26 E CA 0.873 56.706 56.400 -0.944 0.000 0.824 26 E CB -0.060 29.002 29.700 -1.064 0.000 0.756 26 E HN 0.730 nan 8.360 nan 0.000 0.477 27 W N 0.643 121.496 121.300 -0.746 0.000 1.759 27 W HA 0.322 4.981 4.660 -0.001 0.000 0.291 27 W C -1.922 173.908 176.519 -1.149 0.000 0.855 27 W CA -1.679 54.894 57.345 -1.288 0.000 2.167 27 W CB 1.154 30.038 29.460 -0.960 0.000 2.351 27 W HN 0.022 nan 8.180 nan 0.000 0.423 28 P HA -0.226 nan 4.420 nan 0.000 0.222 28 P C 0.836 178.060 177.300 -0.127 0.000 1.142 28 P CA 1.812 64.721 63.100 -0.318 0.000 0.788 28 P CB 0.024 31.620 31.700 -0.173 0.000 0.767 29 W N -0.184 121.137 121.300 0.035 0.000 3.003 29 W HA 0.323 4.982 4.660 -0.001 0.000 0.257 29 W C 0.810 177.386 176.519 0.095 0.000 1.308 29 W CA -0.464 56.908 57.345 0.045 0.000 1.529 29 W CB -1.432 28.038 29.460 0.016 0.000 1.115 29 W HN -0.134 nan 8.180 nan 0.000 0.659 30 Q N 2.959 122.717 119.800 -0.069 0.000 2.297 30 Q HA 0.323 4.663 4.340 -0.001 0.000 0.267 30 Q C -0.210 175.935 176.000 0.243 0.000 1.006 30 Q CA -0.172 55.684 55.803 0.089 0.000 0.896 30 Q CB 1.045 29.739 28.738 -0.073 0.000 1.186 30 Q HN 0.238 nan 8.270 nan 0.000 0.392 31 V N 0.765 120.871 119.914 0.320 0.000 3.046 31 V HA 0.809 4.929 4.120 -0.001 0.000 0.316 31 V C -0.449 175.917 176.094 0.453 0.000 1.104 31 V CA -0.628 61.880 62.300 0.346 0.000 1.006 31 V CB 1.951 33.925 31.823 0.253 0.000 1.058 31 V HN 0.771 nan 8.190 nan 0.000 0.440 32 T N 2.840 117.591 114.554 0.328 0.000 2.786 32 T HA 0.602 4.951 4.350 -0.001 0.000 0.283 32 T C -1.020 173.858 174.700 0.296 0.000 0.992 32 T CA -0.390 61.889 62.100 0.299 0.000 0.954 32 T CB 0.828 69.589 68.868 -0.179 0.000 0.934 32 T HN 0.998 nan 8.240 nan 0.000 0.440 33 L N 6.863 128.232 121.223 0.243 0.000 2.257 33 L HA 0.509 4.849 4.340 -0.001 0.000 0.290 33 L C -0.334 176.647 176.870 0.186 0.000 1.044 33 L CA -0.079 54.861 54.840 0.166 0.000 0.810 33 L CB 0.322 42.420 42.059 0.065 0.000 1.193 33 L HN 0.766 nan 8.230 nan 0.000 0.425 34 H N 2.331 121.417 119.070 0.026 0.000 2.567 34 H HA 0.446 5.001 4.556 -0.001 0.000 0.345 34 H C -0.676 174.627 175.328 -0.041 0.000 1.169 34 H CA -0.859 55.182 56.048 -0.011 0.000 1.227 34 H CB 2.069 31.871 29.762 0.066 0.000 1.607 34 H HN 0.579 nan 8.280 nan 0.000 0.534 35 T N 0.548 115.128 114.554 0.042 0.000 2.887 35 T HA 0.171 4.521 4.350 -0.001 0.000 0.288 35 T C -0.252 174.445 174.700 -0.004 0.000 1.021 35 T CA -0.867 61.233 62.100 -0.000 0.000 1.000 35 T CB 0.805 69.657 68.868 -0.027 0.000 1.034 35 T HN 0.701 nan 8.240 nan 0.000 0.467 36 T N 3.412 117.955 114.554 -0.018 0.000 3.151 36 T HA 0.527 4.876 4.350 -0.001 0.000 0.332 36 T C 0.156 174.845 174.700 -0.018 0.000 1.245 36 T CA -0.736 61.351 62.100 -0.023 0.000 1.019 36 T CB -0.741 68.101 68.868 -0.044 0.000 1.109 36 T HN 1.135 nan 8.240 nan 0.000 0.621 37 R N -0.333 120.077 120.500 -0.150 0.000 3.379 37 R HA -0.206 4.134 4.340 -0.001 0.000 0.456 37 R C -1.065 174.888 176.300 -0.578 0.000 0.806 37 R CA -0.400 55.523 56.100 -0.296 0.000 1.389 37 R CB -1.540 28.679 30.300 -0.135 0.000 2.121 37 R HN 0.790 nan 8.270 nan 0.000 0.499 38 H N 1.337 119.952 119.070 -0.758 0.000 2.848 38 H HA 0.302 4.857 4.556 -0.001 0.000 0.341 38 H C 0.670 175.881 175.328 -0.194 0.000 1.060 38 H CA 0.529 56.218 56.048 -0.598 0.000 1.444 38 H CB 1.046 30.609 29.762 -0.332 0.000 1.446 38 H HN 0.492 nan 8.280 nan 0.000 0.583 39 L N 3.744 124.574 121.223 -0.655 0.000 2.519 39 L HA 0.358 4.698 4.340 -0.001 0.000 0.194 39 L C -0.285 176.301 176.870 -0.473 0.000 1.072 39 L CA 0.811 55.412 54.840 -0.398 0.000 0.845 39 L CB 0.431 42.370 42.059 -0.199 0.000 1.138 39 L HN 0.701 nan 8.230 nan 0.000 0.487 40 c N -1.583 116.677 118.600 -0.568 0.000 3.332 40 c HA 0.761 5.330 4.570 -0.001 0.000 0.329 40 c C 0.381 174.497 174.090 0.044 0.000 1.434 40 c CA -0.684 55.525 56.329 -0.200 0.000 1.314 40 c CB 0.996 43.443 42.510 -0.104 0.000 1.664 40 c HN 0.532 nan 8.230 nan 0.000 0.457 41 G N -0.383 108.554 108.800 0.228 0.000 2.511 41 G HA2 0.767 4.726 3.960 -0.001 0.000 0.316 41 G HA3 0.767 4.726 3.960 -0.001 0.000 0.316 41 G C -0.350 174.676 174.900 0.211 0.000 1.210 41 G CA 0.238 45.540 45.100 0.337 0.000 0.969 41 G HN 1.405 nan 8.290 nan 0.000 0.492 42 G N -1.668 107.273 108.800 0.234 0.000 2.559 42 G HA2 0.534 4.494 3.960 -0.001 0.000 0.291 42 G HA3 0.534 4.494 3.960 -0.001 0.000 0.291 42 G C -1.387 173.647 174.900 0.222 0.000 1.424 42 G CA -0.321 44.893 45.100 0.189 0.000 0.786 42 G HN 0.839 nan 8.290 nan 0.000 0.485 43 S N -0.414 115.413 115.700 0.212 0.000 2.557 43 S HA 0.514 4.984 4.470 -0.001 0.000 0.291 43 S C -0.176 174.559 174.600 0.225 0.000 1.116 43 S CA -0.451 57.906 58.200 0.262 0.000 0.992 43 S CB 1.348 64.692 63.200 0.241 0.000 1.028 43 S HN 0.542 nan 8.310 nan 0.000 0.484 44 I N 4.073 124.794 120.570 0.252 0.000 2.452 44 I HA 0.189 4.359 4.170 -0.001 0.000 0.287 44 I C 1.006 177.227 176.117 0.174 0.000 1.079 44 I CA 0.199 61.620 61.300 0.202 0.000 1.387 44 I CB 0.391 38.512 38.000 0.201 0.000 1.404 44 I HN 0.735 nan 8.210 nan 0.000 0.522 45 I N 2.336 123.010 120.570 0.173 0.000 4.327 45 I HA 0.567 4.736 4.170 -0.001 0.000 0.331 45 I C 0.566 176.783 176.117 0.168 0.000 1.348 45 I CA -0.185 61.190 61.300 0.125 0.000 1.152 45 I CB 0.761 38.821 38.000 0.100 0.000 1.151 45 I HN 0.519 nan 8.210 nan 0.000 0.410 46 G N 1.640 110.602 108.800 0.270 0.000 2.673 46 G HA2 0.173 4.133 3.960 -0.001 0.000 0.292 46 G HA3 0.173 4.133 3.960 -0.001 0.000 0.292 46 G C -0.131 174.970 174.900 0.334 0.000 1.450 46 G CA -0.059 45.249 45.100 0.347 0.000 0.837 46 G HN 0.146 nan 8.290 nan 0.000 0.505 47 N N -0.557 118.300 118.700 0.261 0.000 2.348 47 N HA -0.132 4.607 4.740 -0.001 0.000 0.185 47 N C 0.732 176.162 175.510 -0.134 0.000 1.019 47 N CA 2.007 55.039 53.050 -0.030 0.000 0.880 47 N CB 0.264 38.648 38.487 -0.171 0.000 0.965 47 N HN 0.700 nan 8.380 nan 0.000 0.437 52 I N 4.007 124.739 120.570 0.271 0.000 2.406 52 I HA 0.384 4.553 4.170 -0.001 0.000 0.290 52 I C -0.593 175.654 176.117 0.218 0.000 0.999 52 I CA -1.101 60.319 61.300 0.198 0.000 1.124 52 I CB 1.347 39.426 38.000 0.132 0.000 1.289 52 I HN 0.322 nan 8.210 nan 0.000 0.441 53 L N 6.251 127.587 121.223 0.187 0.000 2.275 53 L HA 0.644 4.984 4.340 -0.001 0.000 0.288 53 L C 0.127 177.074 176.870 0.128 0.000 1.046 53 L CA 0.702 55.641 54.840 0.166 0.000 0.805 53 L CB 1.391 43.538 42.059 0.146 0.000 1.193 53 L HN 0.816 nan 8.230 nan 0.000 0.426 54 T N 3.047 117.658 114.554 0.095 0.000 2.618 54 T HA 0.830 5.179 4.350 -0.001 0.000 0.293 54 T C -1.333 173.349 174.700 -0.029 0.000 1.093 54 T CA -0.046 62.081 62.100 0.044 0.000 1.061 54 T CB 1.093 69.984 68.868 0.038 0.000 1.498 54 T HN 0.783 nan 8.240 nan 0.000 0.494 55 A N 0.450 123.208 122.820 -0.103 0.000 2.301 55 A HA 0.750 5.070 4.320 -0.001 0.000 0.312 55 A C 1.369 178.751 177.584 -0.337 0.000 1.182 55 A CA 0.193 52.107 52.037 -0.205 0.000 0.826 55 A CB 0.516 19.381 19.000 -0.224 0.000 1.134 55 A HN 1.167 nan 8.150 nan 0.000 0.501 56 A N 1.292 123.864 122.820 -0.414 0.000 1.933 56 A HA -0.148 4.171 4.320 -0.001 0.000 0.218 56 A C 1.764 178.981 177.584 -0.612 0.000 1.175 56 A CA 1.730 53.412 52.037 -0.592 0.000 0.628 56 A CB -0.990 17.392 19.000 -1.031 0.000 0.814 56 A HN 1.100 nan 8.150 nan 0.000 0.444 57 H N -2.177 116.606 119.070 -0.478 0.000 2.567 57 H HA -0.003 4.553 4.556 -0.001 0.000 0.276 57 H C 0.365 175.662 175.328 -0.052 0.000 1.016 57 H CA 0.956 56.936 56.048 -0.114 0.000 1.186 57 H CB -0.695 29.103 29.762 0.060 0.000 1.351 57 H HN 0.315 nan 8.280 nan 0.000 0.605 58 c N 2.921 121.136 118.600 -0.642 0.000 3.506 58 c HA 0.287 4.857 4.570 -0.001 0.000 0.578 58 c C -0.006 173.992 174.090 -0.153 0.000 1.153 58 c CA -0.007 56.082 56.329 -0.401 0.000 1.248 58 c CB -2.388 39.892 42.510 -0.383 0.000 1.532 58 c HN 0.530 nan 8.230 nan 0.000 0.646 59 V N 1.676 121.602 119.914 0.020 0.000 2.793 59 V HA -0.066 4.053 4.120 -0.001 0.000 0.393 59 V C 0.541 176.647 176.094 0.020 0.000 0.742 59 V CA -0.239 62.069 62.300 0.015 0.000 1.909 59 V CB -0.901 30.927 31.823 0.008 0.000 2.412 59 V HN 0.646 nan 8.190 nan 0.000 0.477 60 E N 1.214 121.425 120.200 0.017 0.000 2.299 60 E HA 0.122 4.471 4.350 -0.001 0.000 0.193 60 E C 0.893 177.505 176.600 0.019 0.000 0.998 60 E CA 1.042 57.453 56.400 0.019 0.000 0.851 60 E CB 0.875 30.585 29.700 0.016 0.000 0.795 60 E HN 0.640 nan 8.360 nan 0.000 0.492 61 S N -0.028 115.681 115.700 0.015 0.000 2.541 61 S HA 0.252 4.722 4.470 -0.001 0.000 0.271 61 S C -2.338 172.270 174.600 0.013 0.000 1.133 61 S CA -1.474 56.735 58.200 0.015 0.000 0.876 61 S CB 1.862 65.069 63.200 0.012 0.000 1.105 61 S HN -0.229 nan 8.310 nan 0.000 0.470 62 P HA 0.091 nan 4.420 nan 0.000 0.241 62 P C 0.638 177.946 177.300 0.013 0.000 1.191 62 P CA 0.401 63.510 63.100 0.015 0.000 0.771 62 P CB 0.081 31.791 31.700 0.017 0.000 0.929 63 K N 0.541 120.949 120.400 0.012 0.000 2.280 63 K HA -0.058 4.262 4.320 -0.001 0.000 0.202 63 K C 1.968 178.570 176.600 0.002 0.000 1.047 63 K CA 1.169 57.464 56.287 0.013 0.000 0.942 63 K CB -0.419 32.088 32.500 0.013 0.000 0.739 63 K HN 0.353 nan 8.250 nan 0.000 0.457 64 I N -1.612 118.956 120.570 -0.004 0.000 3.793 64 I HA 0.109 4.279 4.170 -0.001 0.000 0.315 64 I C 0.058 176.157 176.117 -0.028 0.000 1.275 64 I CA -0.135 61.155 61.300 -0.018 0.000 1.214 64 I CB 0.009 38.003 38.000 -0.011 0.000 1.018 64 I HN -0.134 nan 8.210 nan 0.000 0.439 65 L N 2.122 123.333 121.223 -0.020 0.000 2.343 65 L HA 0.575 4.914 4.340 -0.001 0.000 0.275 65 L C -0.044 176.793 176.870 -0.056 0.000 1.056 65 L CA -0.466 54.364 54.840 -0.017 0.000 0.804 65 L CB 1.241 43.303 42.059 0.007 0.000 1.203 65 L HN 0.173 nan 8.230 nan 0.000 0.440 66 R N 1.749 122.206 120.500 -0.071 0.000 2.533 66 R HA 0.531 4.871 4.340 -0.001 0.000 0.288 66 R C -1.555 174.686 176.300 -0.099 0.000 1.039 66 R CA -0.678 55.295 56.100 -0.211 0.000 0.909 66 R CB 2.629 32.586 30.300 -0.572 0.000 1.195 66 R HN 0.286 nan 8.270 nan 0.000 0.438 67 V N 4.362 124.249 119.914 -0.045 0.000 2.370 67 V HA 0.357 4.476 4.120 -0.001 0.000 0.283 67 V C -1.003 175.096 176.094 0.008 0.000 1.023 67 V CA -0.596 61.744 62.300 0.066 0.000 0.857 67 V CB 0.944 32.861 31.823 0.156 0.000 0.985 67 V HN 0.580 nan 8.190 nan 0.000 0.443 68 Y N 3.017 123.379 120.300 0.102 0.000 2.328 68 Y HA 0.554 5.103 4.550 -0.001 0.000 0.337 68 Y C 0.775 176.765 175.900 0.151 0.000 0.966 68 Y CA -0.430 57.723 58.100 0.088 0.000 1.136 68 Y CB 1.936 40.322 38.460 -0.123 0.000 1.170 68 Y HN 0.698 nan 8.280 nan 0.000 0.470 69 S N 0.519 116.433 115.700 0.356 0.000 2.718 69 S HA 0.684 5.153 4.470 -0.001 0.000 0.300 69 S C 0.815 175.557 174.600 0.237 0.000 1.117 69 S CA -0.407 57.969 58.200 0.293 0.000 1.002 69 S CB 1.497 64.884 63.200 0.311 0.000 1.092 69 S HN 1.391 nan 8.310 nan 0.000 0.542 70 G N 0.297 109.210 108.800 0.187 0.000 2.249 70 G HA2 -0.177 3.783 3.960 -0.001 0.000 0.273 70 G HA3 -0.177 3.783 3.960 -0.001 0.000 0.273 70 G C -0.136 174.845 174.900 0.134 0.000 1.036 70 G CA 0.265 45.447 45.100 0.136 0.000 0.824 70 G HN 0.649 nan 8.290 nan 0.000 0.504 71 I N -0.531 120.146 120.570 0.179 0.000 2.437 71 I HA 0.485 4.655 4.170 -0.001 0.000 0.298 71 I C 1.056 177.347 176.117 0.289 0.000 0.984 71 I CA -0.744 60.654 61.300 0.163 0.000 1.214 71 I CB 1.468 39.499 38.000 0.052 0.000 1.365 71 I HN 0.099 nan 8.210 nan 0.000 0.469 72 L N 6.026 127.385 121.223 0.228 0.000 2.541 72 L HA 0.361 4.701 4.340 -0.001 0.000 0.187 72 L C 0.231 177.316 176.870 0.358 0.000 1.098 72 L CA 0.990 55.995 54.840 0.275 0.000 0.846 72 L CB 0.090 42.229 42.059 0.133 0.000 1.151 72 L HN 0.594 nan 8.230 nan 0.000 0.492 73 N N -0.206 118.602 118.700 0.181 0.000 2.399 73 N HA 0.216 4.955 4.740 -0.001 0.000 0.295 73 N C 0.161 175.656 175.510 -0.025 0.000 1.048 73 N CA -0.551 52.574 53.050 0.125 0.000 0.886 73 N CB 1.230 39.758 38.487 0.069 0.000 1.185 73 N HN 0.107 nan 8.380 nan 0.000 0.487 74 Q N 1.185 120.915 119.800 -0.116 0.000 2.234 74 Q HA -0.147 4.192 4.340 -0.001 0.000 0.206 74 Q C 1.660 177.574 176.000 -0.142 0.000 0.980 74 Q CA 0.957 56.618 55.803 -0.236 0.000 0.869 74 Q CB -0.307 28.285 28.738 -0.243 0.000 0.912 74 Q HN 0.800 nan 8.270 nan 0.000 0.436 75 A N 1.148 123.924 122.820 -0.074 0.000 2.076 75 A HA -0.201 4.118 4.320 -0.001 0.000 0.220 75 A C 1.801 179.348 177.584 -0.062 0.000 1.160 75 A CA 1.271 53.275 52.037 -0.054 0.000 0.653 75 A CB -0.326 18.660 19.000 -0.023 0.000 0.801 75 A HN 0.424 nan 8.150 nan 0.000 0.455 76 E N -0.459 119.698 120.200 -0.071 0.000 2.274 76 E HA 0.007 4.357 4.350 -0.001 0.000 0.194 76 E C -0.121 176.418 176.600 -0.102 0.000 0.996 76 E CA 0.203 56.566 56.400 -0.062 0.000 0.840 76 E CB -0.119 29.556 29.700 -0.041 0.000 0.772 76 E HN 0.653 nan 8.360 nan 0.000 0.491 77 I N 1.718 122.175 120.570 -0.188 0.000 2.322 77 I HA 0.221 4.391 4.170 -0.001 0.000 0.292 77 I C 0.123 176.141 176.117 -0.164 0.000 1.060 77 I CA -0.485 60.640 61.300 -0.292 0.000 1.309 77 I CB 0.823 38.444 38.000 -0.631 0.000 1.415 77 I HN -0.020 nan 8.210 nan 0.000 0.492 78 A N 5.316 128.089 122.820 -0.080 0.000 2.443 78 A HA 0.493 4.813 4.320 -0.001 0.000 0.278 78 A C 0.790 178.388 177.584 0.023 0.000 1.252 78 A CA -0.568 51.453 52.037 -0.026 0.000 0.816 78 A CB 0.894 19.887 19.000 -0.011 0.000 1.369 78 A HN 0.701 nan 8.150 nan 0.000 0.446 79 E N 0.215 120.433 120.200 0.030 0.000 2.153 79 E HA -0.157 4.193 4.350 -0.001 0.000 0.194 79 E C -0.489 176.162 176.600 0.085 0.000 0.988 79 E CA 1.222 57.657 56.400 0.058 0.000 0.811 79 E CB -0.214 29.509 29.700 0.037 0.000 0.746 79 E HN 0.688 nan 8.360 nan 0.000 0.466 80 D N 1.391 121.828 120.400 0.061 0.000 2.494 80 D HA 0.057 4.696 4.640 -0.001 0.000 0.217 80 D C -0.607 175.734 176.300 0.068 0.000 1.153 80 D CA -0.377 53.656 54.000 0.055 0.000 0.954 80 D CB 0.508 41.324 40.800 0.026 0.000 1.034 80 D HN -0.106 nan 8.370 nan 0.000 0.518 81 S N 0.954 116.684 115.700 0.050 0.000 2.542 81 S HA 0.854 5.324 4.470 -0.001 0.000 0.293 81 S C -0.517 173.965 174.600 -0.198 0.000 1.089 81 S CA -0.986 57.117 58.200 -0.161 0.000 0.961 81 S CB 1.263 64.306 63.200 -0.261 0.000 1.062 81 S HN 0.465 nan 8.310 nan 0.000 0.483 82 F N -1.312 118.333 119.950 -0.508 0.000 2.715 82 F HA 0.852 5.379 4.527 -0.001 0.000 0.318 82 F C -1.983 173.368 175.800 -0.748 0.000 1.141 82 F CA -1.985 55.547 58.000 -0.780 0.000 0.950 82 F CB 0.624 38.954 39.000 -1.116 0.000 1.374 82 F HN 0.449 nan 8.300 nan 0.000 0.477 83 F N 1.396 121.295 119.950 -0.085 0.000 2.415 83 F HA 0.680 5.206 4.527 -0.001 0.000 0.348 83 F C 0.872 176.727 175.800 0.091 0.000 1.119 83 F CA -0.816 57.138 58.000 -0.076 0.000 1.069 83 F CB 1.573 40.530 39.000 -0.072 0.000 1.124 83 F HN 0.833 nan 8.300 nan 0.000 0.472 84 G N 1.680 110.595 108.800 0.191 0.000 2.539 84 G HA2 0.472 4.431 3.960 -0.001 0.000 0.258 84 G HA3 0.472 4.431 3.960 -0.001 0.000 0.258 84 G C -1.095 173.867 174.900 0.103 0.000 1.202 84 G CA -0.502 44.713 45.100 0.191 0.000 0.851 84 G HN 0.455 nan 8.290 nan 0.000 0.556 85 V N 1.238 121.190 119.914 0.064 0.000 2.347 85 V HA 0.200 4.319 4.120 -0.001 0.000 0.280 85 V C 1.085 177.176 176.094 -0.005 0.000 1.021 85 V CA -0.321 61.989 62.300 0.017 0.000 0.847 85 V CB 1.209 33.045 31.823 0.022 0.000 0.990 85 V HN 0.998 nan 8.190 nan 0.000 0.444 86 Q N 3.590 123.363 119.800 -0.045 0.000 2.212 86 Q HA 0.094 4.434 4.340 -0.001 0.000 0.199 86 Q C 0.603 176.585 176.000 -0.030 0.000 0.950 86 Q CA 1.076 56.850 55.803 -0.047 0.000 0.863 86 Q CB 0.592 29.276 28.738 -0.090 0.000 0.944 86 Q HN 0.827 nan 8.270 nan 0.000 0.465 87 E N -0.291 119.890 120.200 -0.031 0.000 2.363 87 E HA 0.320 4.670 4.350 -0.001 0.000 0.281 87 E C -1.634 174.993 176.600 0.045 0.000 0.953 87 E CA -0.434 55.973 56.400 0.011 0.000 0.778 87 E CB 1.432 31.145 29.700 0.022 0.000 1.220 87 E HN 0.182 nan 8.360 nan 0.000 0.431 88 I N 5.123 125.731 120.570 0.063 0.000 2.339 88 I HA 0.367 4.537 4.170 -0.001 0.000 0.290 88 I C -0.333 175.854 176.117 0.117 0.000 0.994 88 I CA -0.641 60.710 61.300 0.084 0.000 1.191 88 I CB 1.152 39.187 38.000 0.058 0.000 1.343 88 I HN 0.413 nan 8.210 nan 0.000 0.458 89 I N 7.217 127.887 120.570 0.168 0.000 2.359 89 I HA 0.346 4.516 4.170 -0.001 0.000 0.284 89 I C -0.366 175.920 176.117 0.283 0.000 1.018 89 I CA -0.505 60.918 61.300 0.205 0.000 1.173 89 I CB 1.041 39.154 38.000 0.189 0.000 1.326 89 I HN 0.321 nan 8.210 nan 0.000 0.462 90 I N 5.137 125.847 120.570 0.234 0.000 2.359 90 I HA 0.202 4.371 4.170 -0.001 0.000 0.294 90 I C 0.629 176.922 176.117 0.294 0.000 0.987 90 I CA -0.493 60.928 61.300 0.202 0.000 1.225 90 I CB 1.015 39.086 38.000 0.120 0.000 1.366 90 I HN 0.521 nan 8.210 nan 0.000 0.466 91 H N 6.546 125.663 119.070 0.078 0.000 3.125 91 H HA -0.074 4.481 4.556 -0.001 0.000 0.310 91 H C 0.805 176.178 175.328 0.074 0.000 0.980 91 H CA 0.407 56.429 56.048 -0.044 0.000 1.422 91 H CB 0.884 30.342 29.762 -0.507 0.000 1.432 91 H HN 0.594 nan 8.280 nan 0.000 0.577 92 D N 3.035 123.518 120.400 0.138 0.000 2.311 92 D HA -0.191 4.448 4.640 -0.001 0.000 0.212 92 D C 0.894 177.265 176.300 0.119 0.000 0.972 92 D CA 1.088 55.168 54.000 0.133 0.000 0.887 92 D CB -0.048 40.790 40.800 0.064 0.000 0.915 92 D HN 0.628 nan 8.370 nan 0.000 0.497 93 Q N -1.184 118.734 119.800 0.197 0.000 2.319 93 Q HA 0.021 4.360 4.340 -0.001 0.000 0.202 93 Q C -0.239 175.627 176.000 -0.224 0.000 0.896 93 Q CA -0.438 55.220 55.803 -0.240 0.000 0.942 93 Q CB 0.205 28.396 28.738 -0.911 0.000 1.083 93 Q HN 0.387 nan 8.270 nan 0.000 0.510 94 Y N 1.419 121.673 120.300 -0.077 0.000 2.511 94 Y HA -0.047 4.503 4.550 -0.001 0.000 0.332 94 Y C 0.645 176.538 175.900 -0.012 0.000 1.177 94 Y CA 0.791 58.883 58.100 -0.012 0.000 1.422 94 Y CB 0.523 38.998 38.460 0.024 0.000 1.271 94 Y HN -0.194 nan 8.280 nan 0.000 0.550 95 K N 5.179 124.978 120.400 -1.002 0.000 2.485 95 K HA 0.272 4.592 4.320 -0.001 0.000 0.200 95 K C -0.912 175.041 176.600 -1.078 0.000 1.344 95 K CA 0.375 56.180 56.287 -0.803 0.000 0.948 95 K CB 0.733 33.009 32.500 -0.373 0.000 1.454 95 K HN 0.778 nan 8.250 nan 0.000 0.502 96 M N -2.313 116.720 119.600 -0.945 0.000 2.490 96 M HA 0.502 4.982 4.480 -0.001 0.000 0.286 96 M C -0.134 176.130 176.300 -0.061 0.000 1.185 96 M CA -0.569 54.483 55.300 -0.412 0.000 0.912 96 M CB 1.677 34.122 32.600 -0.258 0.000 1.744 96 M HN -0.017 nan 8.290 nan 0.000 0.494 97 A N 1.499 124.394 122.820 0.124 0.000 1.881 97 A HA -0.212 4.107 4.320 -0.001 0.000 0.219 97 A C 1.591 178.999 177.584 -0.293 0.000 1.215 97 A CA 2.726 54.776 52.037 0.022 0.000 0.648 97 A CB -1.204 17.685 19.000 -0.185 0.000 0.832 97 A HN 0.991 nan 8.150 nan 0.000 0.455 98 E N -0.313 119.450 120.200 -0.728 0.000 2.401 98 E HA -0.064 4.286 4.350 -0.001 0.000 0.199 98 E C 1.676 178.057 176.600 -0.366 0.000 1.023 98 E CA 0.952 56.696 56.400 -1.092 0.000 0.859 98 E CB -0.103 28.961 29.700 -1.061 0.000 0.780 98 E HN 0.546 nan 8.360 nan 0.000 0.523 99 S N -0.500 115.087 115.700 -0.188 0.000 2.535 99 S HA 0.265 4.735 4.470 -0.001 0.000 0.214 99 S C 0.543 175.168 174.600 0.042 0.000 0.980 99 S CA 0.307 58.472 58.200 -0.058 0.000 0.907 99 S CB 0.860 64.010 63.200 -0.083 0.000 0.790 99 S HN 0.482 nan 8.310 nan 0.000 0.510 100 G N 0.257 109.097 108.800 0.066 0.000 2.566 100 G HA2 -0.096 3.863 3.960 -0.001 0.000 0.599 100 G HA3 -0.096 3.863 3.960 -0.001 0.000 0.599 100 G C -0.448 174.534 174.900 0.137 0.000 1.292 100 G CA -0.499 44.625 45.100 0.039 0.000 0.922 100 G HN 0.261 nan 8.290 nan 0.000 0.514 101 Y N -1.775 118.512 120.300 -0.022 0.000 4.324 101 Y HA -0.194 4.356 4.550 -0.001 0.000 0.224 101 Y C 1.092 176.891 175.900 -0.168 0.000 1.113 101 Y CA 1.324 59.289 58.100 -0.226 0.000 1.887 101 Y CB -1.179 37.111 38.460 -0.284 0.000 1.602 101 Y HN 0.781 nan 8.280 nan 0.000 0.654 102 D N 1.707 122.105 120.400 -0.004 0.000 2.551 102 D HA 0.404 5.043 4.640 -0.001 0.000 0.223 102 D C -0.173 175.985 176.300 -0.236 0.000 1.144 102 D CA 0.362 54.334 54.000 -0.047 0.000 1.025 102 D CB -0.322 40.562 40.800 0.139 0.000 1.085 102 D HN 0.447 nan 8.370 nan 0.000 0.506 103 I N 0.883 121.231 120.570 -0.370 0.000 2.752 103 I HA 0.668 4.838 4.170 -0.001 0.000 0.295 103 I C -1.804 174.168 176.117 -0.242 0.000 1.219 103 I CA -0.582 60.498 61.300 -0.368 0.000 1.030 103 I CB 1.713 39.304 38.000 -0.681 0.000 1.259 103 I HN 0.237 nan 8.210 nan 0.000 0.423 104 A N 7.118 129.919 122.820 -0.032 0.000 2.572 104 A HA 0.820 5.139 4.320 -0.001 0.000 0.295 104 A C -2.108 175.632 177.584 0.260 0.000 1.072 104 A CA -0.550 51.577 52.037 0.149 0.000 0.691 104 A CB 1.771 20.782 19.000 0.017 0.000 1.291 104 A HN 0.639 nan 8.150 nan 0.000 0.404 105 L N 1.220 122.642 121.223 0.332 0.000 2.346 105 L HA 0.589 4.928 4.340 -0.001 0.000 0.276 105 L C -0.980 176.065 176.870 0.292 0.000 1.006 105 L CA -0.512 54.514 54.840 0.311 0.000 0.817 105 L CB 1.787 43.995 42.059 0.248 0.000 1.272 105 L HN 0.606 nan 8.230 nan 0.000 0.421 106 L N 3.674 125.062 121.223 0.276 0.000 2.298 106 L HA 0.457 4.796 4.340 -0.001 0.000 0.284 106 L C -0.236 176.660 176.870 0.043 0.000 1.013 106 L CA -0.537 54.390 54.840 0.145 0.000 0.824 106 L CB 1.704 43.816 42.059 0.088 0.000 1.221 106 L HN 0.514 nan 8.230 nan 0.000 0.418 107 K N 4.849 125.164 120.400 -0.141 0.000 2.262 107 K HA 0.480 4.800 4.320 -0.001 0.000 0.282 107 K C -0.588 175.783 176.600 -0.381 0.000 1.066 107 K CA -0.556 55.348 56.287 -0.638 0.000 0.901 107 K CB 0.745 32.832 32.500 -0.689 0.000 1.089 107 K HN 0.528 nan 8.250 nan 0.000 0.476 108 L N 3.772 124.756 121.223 -0.398 0.000 2.436 108 L HA 0.101 4.440 4.340 -0.001 0.000 0.265 108 L C 1.393 178.157 176.870 -0.176 0.000 1.168 108 L CA -0.101 54.616 54.840 -0.206 0.000 0.815 108 L CB 0.710 42.649 42.059 -0.200 0.000 1.109 108 L HN 0.755 nan 8.230 nan 0.000 0.462 109 E N 0.053 120.213 120.200 -0.066 0.000 2.208 109 E HA -0.075 4.274 4.350 -0.001 0.000 0.193 109 E C 0.154 176.723 176.600 -0.052 0.000 0.988 109 E CA 1.050 57.415 56.400 -0.058 0.000 0.828 109 E CB 0.220 29.905 29.700 -0.025 0.000 0.763 109 E HN 0.806 nan 8.360 nan 0.000 0.478 110 T N -1.746 112.807 114.554 -0.002 0.000 2.883 110 T HA 0.330 4.680 4.350 -0.001 0.000 0.296 110 T C -0.035 174.667 174.700 0.003 0.000 1.117 110 T CA -1.065 61.045 62.100 0.018 0.000 1.006 110 T CB 1.802 70.707 68.868 0.063 0.000 1.191 110 T HN -0.039 nan 8.240 nan 0.000 0.508 111 T N -0.359 114.174 114.554 -0.034 0.000 2.910 111 T HA 0.538 4.887 4.350 -0.001 0.000 0.293 111 T C 0.169 174.815 174.700 -0.091 0.000 1.015 111 T CA -0.737 61.290 62.100 -0.120 0.000 1.094 111 T CB 0.592 69.383 68.868 -0.129 0.000 0.968 111 T HN 0.603 nan 8.240 nan 0.000 0.521 112 V N 3.742 123.475 119.914 -0.302 0.000 2.461 112 V HA 0.217 4.337 4.120 -0.001 0.000 0.275 112 V C 0.417 176.363 176.094 -0.246 0.000 1.047 112 V CA -0.919 61.207 62.300 -0.291 0.000 0.955 112 V CB 0.481 32.066 31.823 -0.398 0.000 0.988 112 V HN 0.845 nan 8.190 nan 0.000 0.471 113 N N 4.314 122.992 118.700 -0.036 0.000 2.406 113 N HA 0.243 4.982 4.740 -0.001 0.000 0.251 113 N C -0.561 174.975 175.510 0.043 0.000 1.069 113 N CA -0.296 52.709 53.050 -0.075 0.000 0.947 113 N CB 0.650 39.143 38.487 0.010 0.000 1.111 113 N HN 0.467 nan 8.380 nan 0.000 0.497 114 Y N 1.259 121.586 120.300 0.045 0.000 2.578 114 Y HA 0.278 4.828 4.550 -0.000 0.000 0.339 114 Y C 1.029 176.957 175.900 0.047 0.000 1.231 114 Y CA -0.707 57.422 58.100 0.048 0.000 1.461 114 Y CB 0.192 38.680 38.460 0.046 0.000 1.323 114 Y HN 0.514 nan 8.280 nan 0.000 0.590 115 A N 1.533 124.489 122.820 0.227 0.000 2.564 115 A HA 0.360 4.679 4.320 -0.001 0.000 0.291 115 A C 0.416 178.050 177.584 0.083 0.000 1.102 115 A CA -0.605 51.508 52.037 0.126 0.000 0.660 115 A CB 0.533 19.594 19.000 0.102 0.000 1.283 115 A HN 0.575 nan 8.150 nan 0.000 0.430 116 D N 0.600 121.029 120.400 0.047 0.000 2.265 116 D HA -0.138 4.501 4.640 -0.001 0.000 0.208 116 D C 1.974 178.271 176.300 -0.006 0.000 0.977 116 D CA 2.077 56.085 54.000 0.013 0.000 0.871 116 D CB 0.034 40.834 40.800 -0.001 0.000 0.925 116 D HN 0.599 nan 8.370 nan 0.000 0.485 117 S N -0.408 115.304 115.700 0.020 0.000 2.478 117 S HA -0.054 4.416 4.470 -0.001 0.000 0.222 117 S C 0.839 175.462 174.600 0.038 0.000 1.008 117 S CA -0.181 58.028 58.200 0.014 0.000 0.928 117 S CB 0.124 63.347 63.200 0.039 0.000 0.781 117 S HN 0.351 nan 8.310 nan 0.000 0.518 118 Q N 0.658 120.507 119.800 0.081 0.000 2.309 118 Q HA 0.663 5.002 4.340 -0.001 0.000 0.254 118 Q C -1.055 175.032 176.000 0.145 0.000 0.938 118 Q CA -1.026 54.851 55.803 0.124 0.000 0.789 118 Q CB 1.619 30.467 28.738 0.183 0.000 1.313 118 Q HN 0.534 nan 8.270 nan 0.000 0.438 122 I N 0.614 121.117 120.570 -0.111 0.000 2.437 122 I HA 0.389 4.558 4.170 -0.001 0.000 0.298 122 I C 0.156 176.114 176.117 -0.264 0.000 0.984 122 I CA -0.264 60.780 61.300 -0.426 0.000 1.214 122 I CB 1.609 39.009 38.000 -1.000 0.000 1.365 122 I HN 0.379 nan 8.210 nan 0.000 0.469 123 S N 7.069 122.602 115.700 -0.278 0.000 2.564 123 S HA 0.356 4.825 4.470 -0.001 0.000 0.278 123 S C -0.103 174.472 174.600 -0.043 0.000 1.333 123 S CA -0.530 57.580 58.200 -0.149 0.000 1.048 123 S CB 0.613 63.689 63.200 -0.206 0.000 0.900 123 S HN 0.408 nan 8.310 nan 0.000 0.505 124 L N 4.747 125.998 121.223 0.047 0.000 2.418 124 L HA 0.358 4.697 4.340 -0.001 0.000 0.265 124 L C -1.733 175.255 176.870 0.197 0.000 1.143 124 L CA -1.935 52.961 54.840 0.093 0.000 0.809 124 L CB 0.256 42.358 42.059 0.070 0.000 1.124 124 L HN 0.394 nan 8.230 nan 0.000 0.456 125 P HA 0.085 nan 4.420 nan 0.000 0.274 125 P C -0.951 176.376 177.300 0.044 0.000 1.231 125 P CA -0.430 62.717 63.100 0.079 0.000 0.790 125 P CB 1.253 32.988 31.700 0.059 0.000 0.951 126 S N 1.046 116.736 115.700 -0.017 0.000 2.608 126 S HA 0.266 4.736 4.470 -0.001 0.000 0.291 126 S C 1.184 175.780 174.600 -0.007 0.000 1.146 126 S CA -0.757 57.442 58.200 -0.001 0.000 1.043 126 S CB 1.273 64.466 63.200 -0.012 0.000 1.037 126 S HN 0.296 nan 8.310 nan 0.000 0.520 127 K N 1.664 122.065 120.400 0.003 0.000 2.113 127 K HA -0.079 4.241 4.320 -0.001 0.000 0.208 127 K C 1.453 178.043 176.600 -0.017 0.000 1.047 127 K CA 1.437 57.724 56.287 -0.001 0.000 0.928 127 K CB -0.942 31.560 32.500 0.003 0.000 0.716 127 K HN 0.840 nan 8.250 nan 0.000 0.446 128 G N 1.639 110.423 108.800 -0.026 0.000 3.471 128 G HA2 -0.027 3.933 3.960 -0.001 0.000 0.254 128 G HA3 -0.027 3.933 3.960 -0.001 0.000 0.254 128 G C -0.237 174.623 174.900 -0.067 0.000 1.199 128 G CA -0.073 45.003 45.100 -0.040 0.000 1.683 128 G HN 0.131 nan 8.290 nan 0.000 0.625 129 D N -0.903 119.455 120.400 -0.069 0.000 2.480 129 D HA 0.065 4.704 4.640 -0.001 0.000 0.276 129 D C 2.032 178.277 176.300 -0.091 0.000 1.294 129 D CA -0.318 53.615 54.000 -0.113 0.000 0.829 129 D CB 0.299 41.025 40.800 -0.122 0.000 1.242 129 D HN 0.220 nan 8.370 nan 0.000 0.513 130 R N 0.438 120.909 120.500 -0.048 0.000 2.280 130 R HA 0.097 4.437 4.340 -0.001 0.000 0.207 130 R C 0.742 177.009 176.300 -0.055 0.000 1.043 130 R CA 0.393 56.480 56.100 -0.022 0.000 1.006 130 R CB -0.054 30.241 30.300 -0.008 0.000 0.885 130 R HN 0.017 nan 8.270 nan 0.000 0.467 131 N N 0.946 119.591 118.700 -0.091 0.000 3.091 131 N HA 0.142 4.882 4.740 -0.001 0.000 0.255 131 N C -1.374 174.042 175.510 -0.157 0.000 1.204 131 N CA -0.094 52.897 53.050 -0.099 0.000 0.990 131 N CB 0.404 38.843 38.487 -0.079 0.000 1.260 131 N HN -0.035 nan 8.380 nan 0.000 0.502 132 I N 3.437 123.802 120.570 -0.341 0.000 2.603 132 I HA 0.208 4.378 4.170 -0.001 0.000 0.276 132 I C -1.383 174.615 176.117 -0.197 0.000 1.133 132 I CA -0.395 60.776 61.300 -0.216 0.000 1.070 132 I CB 0.415 38.344 38.000 -0.118 0.000 1.215 132 I HN 0.244 nan 8.210 nan 0.000 0.487 133 Y N 4.734 125.007 120.300 -0.046 0.000 2.587 133 Y HA 0.218 4.768 4.550 -0.000 0.000 0.344 133 Y C 1.761 177.638 175.900 -0.040 0.000 1.061 133 Y CA 0.017 58.093 58.100 -0.039 0.000 1.370 133 Y CB 0.418 38.859 38.460 -0.031 0.000 1.163 133 Y HN 0.590 nan 8.280 nan 0.000 0.527 134 T N -2.796 111.820 114.554 0.102 0.000 3.092 134 T HA 0.123 4.473 4.350 -0.001 0.000 0.258 134 T C 0.010 174.743 174.700 0.056 0.000 1.031 134 T CA -0.164 61.964 62.100 0.047 0.000 0.925 134 T CB 0.031 68.910 68.868 0.019 0.000 1.036 134 T HN 0.418 nan 8.240 nan 0.000 0.544 135 D N 1.037 121.500 120.400 0.105 0.000 2.552 135 D HA 0.340 4.979 4.640 -0.001 0.000 0.285 135 D C -1.130 175.331 176.300 0.269 0.000 1.206 135 D CA -0.450 53.650 54.000 0.167 0.000 0.826 135 D CB -0.057 40.844 40.800 0.168 0.000 1.179 135 D HN 0.291 nan 8.370 nan 0.000 0.508 136 c N 1.916 120.588 118.600 0.120 0.000 2.411 136 c HA 0.733 5.303 4.570 -0.001 0.000 0.330 136 c C -0.627 173.492 174.090 0.047 0.000 1.224 136 c CA -0.675 55.755 56.329 0.168 0.000 1.770 136 c CB 0.089 42.579 42.510 -0.033 0.000 2.297 136 c HN 0.503 nan 8.230 nan 0.000 0.507 137 W N 1.005 122.377 121.300 0.119 0.000 2.936 137 W HA 0.677 5.336 4.660 -0.002 0.000 0.338 137 W C -0.562 175.832 176.519 -0.208 0.000 1.121 137 W CA -0.676 56.661 57.345 -0.013 0.000 1.209 137 W CB 1.210 30.689 29.460 0.031 0.000 1.420 137 W HN 0.440 nan 8.180 nan 0.000 0.516 138 V N 3.133 123.046 119.914 -0.001 0.000 2.555 138 V HA 0.868 4.987 4.120 -0.001 0.000 0.302 138 V C -0.479 175.496 176.094 -0.198 0.000 1.038 138 V CA -0.340 61.906 62.300 -0.089 0.000 0.887 138 V CB 1.535 33.367 31.823 0.015 0.000 0.991 138 V HN 0.632 nan 8.190 nan 0.000 0.434 139 T N 2.477 116.844 114.554 -0.311 0.000 2.883 139 T HA 0.997 5.347 4.350 -0.001 0.000 0.296 139 T C -0.183 174.303 174.700 -0.357 0.000 1.117 139 T CA -0.250 61.575 62.100 -0.457 0.000 1.006 139 T CB 1.728 70.048 68.868 -0.914 0.000 1.191 139 T HN 1.948 nan 8.240 nan 0.000 0.508 140 G N -0.534 107.968 108.800 -0.496 0.000 2.352 140 G HA2 0.298 4.257 3.960 -0.001 0.000 0.302 140 G HA3 0.298 4.257 3.960 -0.001 0.000 0.302 140 G C -1.486 173.108 174.900 -0.511 0.000 1.370 140 G CA -0.888 43.935 45.100 -0.462 0.000 0.918 140 G HN 0.733 nan 8.290 nan 0.000 0.610 141 W N 1.630 122.874 121.300 -0.094 0.000 2.824 141 W HA 0.472 5.132 4.660 -0.000 0.000 0.435 141 W C 0.900 177.357 176.519 -0.103 0.000 0.765 141 W CA -0.184 57.061 57.345 -0.167 0.000 2.346 141 W CB 0.758 29.989 29.460 -0.382 0.000 1.275 141 W HN 0.826 nan 8.180 nan 0.000 0.831 142 G N -0.105 108.775 108.800 0.132 0.000 2.563 142 G HA2 0.218 4.177 3.960 -0.001 0.000 0.283 142 G HA3 0.218 4.177 3.960 -0.001 0.000 0.283 142 G C -0.962 174.111 174.900 0.289 0.000 1.309 142 G CA -0.437 44.773 45.100 0.183 0.000 1.022 142 G HN -0.031 nan 8.290 nan 0.000 0.501 143 Y N -0.455 119.883 120.300 0.063 0.000 2.597 143 Y HA 0.140 4.689 4.550 -0.001 0.000 0.336 143 Y C 1.957 177.878 175.900 0.034 0.000 1.216 143 Y CA -0.235 57.893 58.100 0.047 0.000 1.463 143 Y CB 0.832 39.320 38.460 0.047 0.000 1.303 143 Y HN 0.497 nan 8.280 nan 0.000 0.576 144 R N 1.270 121.857 120.500 0.144 0.000 2.246 144 R HA 0.047 4.386 4.340 -0.001 0.000 0.199 144 R C -0.187 176.160 176.300 0.078 0.000 0.984 144 R CA 0.633 56.782 56.100 0.081 0.000 1.015 144 R CB 0.308 30.630 30.300 0.036 0.000 0.930 144 R HN 0.689 nan 8.270 nan 0.000 0.475 145 K N -1.930 118.529 120.400 0.098 0.000 2.578 145 K HA 0.137 4.456 4.320 -0.001 0.000 0.287 145 K C 0.208 176.900 176.600 0.154 0.000 1.010 145 K CA -0.852 55.489 56.287 0.089 0.000 0.889 145 K CB 0.500 33.020 32.500 0.033 0.000 1.514 145 K HN -0.228 nan 8.250 nan 0.000 0.424 146 L N 0.755 122.062 121.223 0.140 0.000 1.990 146 L HA -0.180 4.160 4.340 -0.001 0.000 0.213 146 L C 2.192 179.185 176.870 0.205 0.000 1.072 146 L CA 1.893 56.846 54.840 0.188 0.000 0.755 146 L CB -0.384 41.743 42.059 0.113 0.000 0.889 146 L HN 0.757 nan 8.230 nan 0.000 0.432 147 R N -0.193 120.347 120.500 0.067 0.000 2.423 147 R HA 0.051 4.391 4.340 -0.001 0.000 0.248 147 R C -0.250 175.948 176.300 -0.169 0.000 1.019 147 R CA 0.002 56.100 56.100 -0.003 0.000 1.119 147 R CB -0.372 29.926 30.300 -0.003 0.000 1.176 147 R HN 0.234 nan 8.270 nan 0.000 0.526 148 D N 1.572 121.755 120.400 -0.362 0.000 2.507 148 D HA 0.253 4.892 4.640 -0.001 0.000 0.280 148 D C -0.177 175.384 176.300 -1.233 0.000 1.219 148 D CA -0.209 53.444 54.000 -0.578 0.000 1.085 148 D CB 1.013 41.594 40.800 -0.365 0.000 1.134 148 D HN 0.276 nan 8.370 nan 0.000 0.583 152 Q N 3.264 123.142 119.800 0.129 0.000 2.327 152 Q HA 0.200 4.540 4.340 -0.001 0.000 0.254 152 Q C 0.942 177.055 176.000 0.188 0.000 0.952 152 Q CA 0.053 55.932 55.803 0.126 0.000 0.884 152 Q CB 1.463 30.274 28.738 0.122 0.000 1.224 152 Q HN 0.643 nan 8.270 nan 0.000 0.422 153 N N 1.157 119.936 118.700 0.132 0.000 2.109 153 N HA -0.090 4.650 4.740 -0.001 0.000 0.188 153 N C -0.348 175.318 175.510 0.260 0.000 1.034 153 N CA 1.079 54.204 53.050 0.126 0.000 0.846 153 N CB 0.352 38.877 38.487 0.062 0.000 1.010 153 N HN 0.394 nan 8.380 nan 0.000 0.425 154 T N 1.624 116.312 114.554 0.223 0.000 2.806 154 T HA 0.255 4.605 4.350 -0.001 0.000 0.290 154 T C -0.261 174.523 174.700 0.140 0.000 0.966 154 T CA -0.666 61.566 62.100 0.220 0.000 1.060 154 T CB 1.088 70.020 68.868 0.106 0.000 0.927 154 T HN 0.171 nan 8.240 nan 0.000 0.485 155 L N 4.660 125.924 121.223 0.069 0.000 2.628 155 L HA 0.070 4.409 4.340 -0.001 0.000 0.274 155 L C 0.249 176.933 176.870 -0.309 0.000 1.209 155 L CA 0.685 55.166 54.840 -0.599 0.000 0.930 155 L CB 0.086 41.809 42.059 -0.561 0.000 1.183 155 L HN 0.508 nan 8.230 nan 0.000 0.492 156 Q N 5.228 124.819 119.800 -0.348 0.000 2.205 156 Q HA 0.481 4.821 4.340 -0.001 0.000 0.249 156 Q C -0.723 175.177 176.000 -0.166 0.000 0.948 156 Q CA -0.526 55.185 55.803 -0.153 0.000 0.895 156 Q CB 1.833 30.516 28.738 -0.091 0.000 1.249 156 Q HN 0.705 nan 8.270 nan 0.000 0.458 157 K N -1.292 119.104 120.400 -0.006 0.000 2.469 157 K HA 0.896 5.215 4.320 -0.001 0.000 0.254 157 K C -1.625 175.121 176.600 0.242 0.000 0.939 157 K CA -1.037 55.291 56.287 0.069 0.000 0.812 157 K CB 2.120 34.772 32.500 0.252 0.000 1.301 157 K HN 0.488 nan 8.250 nan 0.000 0.433 158 A N 2.018 125.007 122.820 0.282 0.000 2.488 158 A HA 0.413 4.732 4.320 -0.001 0.000 0.295 158 A C -1.563 175.984 177.584 -0.062 0.000 1.045 158 A CA -0.883 51.250 52.037 0.159 0.000 0.703 158 A CB 1.647 20.691 19.000 0.073 0.000 1.271 158 A HN 0.763 nan 8.150 nan 0.000 0.400 159 K N 2.469 122.539 120.400 -0.551 0.000 2.258 159 K HA 0.666 4.986 4.320 -0.001 0.000 0.284 159 K C -1.200 175.172 176.600 -0.381 0.000 1.051 159 K CA -0.045 55.597 56.287 -1.074 0.000 0.923 159 K CB 0.312 31.920 32.500 -1.486 0.000 1.046 159 K HN 0.615 nan 8.250 nan 0.000 0.474 160 I N 6.805 127.156 120.570 -0.365 0.000 2.569 160 I HA 0.310 4.480 4.170 -0.001 0.000 0.290 160 I C -2.239 173.651 176.117 -0.378 0.000 1.088 160 I CA -2.471 58.624 61.300 -0.343 0.000 1.047 160 I CB 2.232 40.105 38.000 -0.212 0.000 1.237 160 I HN 0.614 nan 8.210 nan 0.000 0.421 161 P HA 0.265 nan 4.420 nan 0.000 0.275 161 P C -0.780 176.371 177.300 -0.248 0.000 1.228 161 P CA -0.287 62.620 63.100 -0.322 0.000 0.786 161 P CB 1.167 32.662 31.700 -0.342 0.000 0.927 162 L N 2.250 123.383 121.223 -0.150 0.000 2.436 162 L HA 0.363 4.702 4.340 -0.001 0.000 0.265 162 L C 0.805 177.624 176.870 -0.085 0.000 1.168 162 L CA -0.680 54.096 54.840 -0.107 0.000 0.815 162 L CB 0.968 42.998 42.059 -0.048 0.000 1.109 162 L HN 0.258 nan 8.230 nan 0.000 0.462 163 V N -1.667 118.211 119.914 -0.061 0.000 2.769 163 V HA 0.586 4.706 4.120 -0.001 0.000 0.312 163 V C 0.182 176.266 176.094 -0.017 0.000 1.061 163 V CA -0.781 61.495 62.300 -0.041 0.000 0.931 163 V CB 1.514 33.315 31.823 -0.037 0.000 1.010 163 V HN 0.853 nan 8.190 nan 0.000 0.433 164 T N 0.085 114.634 114.554 -0.009 0.000 2.855 164 T HA 0.059 4.409 4.350 -0.001 0.000 0.314 164 T C 1.092 175.800 174.700 0.013 0.000 1.077 164 T CA 0.619 62.720 62.100 0.002 0.000 1.095 164 T CB 0.352 69.221 68.868 0.002 0.000 0.987 164 T HN 0.981 nan 8.240 nan 0.000 0.546 165 N N 0.695 119.408 118.700 0.021 0.000 2.244 165 N HA -0.184 4.555 4.740 -0.001 0.000 0.183 165 N C 1.636 177.170 175.510 0.041 0.000 1.016 165 N CA 1.631 54.700 53.050 0.033 0.000 0.866 165 N CB -0.202 38.311 38.487 0.043 0.000 0.980 165 N HN 0.887 nan 8.380 nan 0.000 0.430 166 E N 0.234 120.453 120.200 0.032 0.000 2.072 166 E HA -0.216 4.134 4.350 -0.001 0.000 0.191 166 E C 1.646 178.266 176.600 0.033 0.000 0.985 166 E CA 1.065 57.484 56.400 0.032 0.000 0.801 166 E CB -0.026 29.686 29.700 0.021 0.000 0.750 166 E HN 0.353 nan 8.360 nan 0.000 0.452 167 E N 0.267 120.481 120.200 0.025 0.000 2.072 167 E HA -0.167 4.182 4.350 -0.001 0.000 0.191 167 E C 1.978 178.600 176.600 0.036 0.000 0.985 167 E CA 1.331 57.743 56.400 0.020 0.000 0.801 167 E CB -0.731 28.973 29.700 0.007 0.000 0.750 167 E HN 0.305 nan 8.360 nan 0.000 0.452 168 c N 0.403 119.035 118.600 0.052 0.000 2.425 168 c HA -0.078 4.491 4.570 -0.001 0.000 0.277 168 c C 2.689 176.880 174.090 0.168 0.000 1.280 168 c CA 1.414 57.804 56.329 0.102 0.000 1.744 168 c CB -1.016 41.537 42.510 0.070 0.000 1.989 168 c HN 0.592 nan 8.230 nan 0.000 0.491 169 Q N 1.051 120.926 119.800 0.126 0.000 2.124 169 Q HA -0.150 4.190 4.340 -0.001 0.000 0.202 169 Q C 2.150 178.226 176.000 0.127 0.000 0.977 169 Q CA 1.860 57.752 55.803 0.148 0.000 0.850 169 Q CB -0.340 28.462 28.738 0.105 0.000 0.901 169 Q HN 0.636 nan 8.270 nan 0.000 0.429 170 K N -0.646 119.798 120.400 0.074 0.000 2.147 170 K HA -0.067 4.253 4.320 -0.001 0.000 0.205 170 K C 1.758 178.360 176.600 0.003 0.000 1.049 170 K CA 0.946 57.255 56.287 0.037 0.000 0.936 170 K CB 0.125 32.636 32.500 0.017 0.000 0.722 170 K HN 0.099 nan 8.250 nan 0.000 0.446 171 R N -0.374 120.112 120.500 -0.023 0.000 2.240 171 R HA 0.070 4.409 4.340 -0.001 0.000 0.203 171 R C 0.109 176.163 176.300 -0.410 0.000 1.011 171 R CA 0.665 56.642 56.100 -0.206 0.000 1.007 171 R CB -0.079 30.069 30.300 -0.253 0.000 0.911 171 R HN 0.178 nan 8.270 nan 0.000 0.468 172 Y N -1.072 119.273 120.300 0.074 0.000 2.462 172 Y HA 0.346 4.895 4.550 -0.001 0.000 0.346 172 Y C 1.439 177.448 175.900 0.182 0.000 0.976 172 Y CA -0.649 57.548 58.100 0.161 0.000 1.044 172 Y CB 1.777 40.346 38.460 0.182 0.000 1.230 172 Y HN 0.116 nan 8.280 nan 0.000 0.455 173 G N 0.975 109.858 108.800 0.140 0.000 3.990 173 G HA2 -0.338 3.622 3.960 -0.001 0.000 0.302 173 G HA3 -0.338 3.622 3.960 -0.001 0.000 0.302 173 G C -0.004 174.827 174.900 -0.114 0.000 0.961 173 G CA 1.514 46.619 45.100 0.009 0.000 0.600 173 G HN 0.735 nan 8.290 nan 0.000 0.773 174 H N -2.166 116.995 119.070 0.152 0.000 2.737 174 H HA 0.665 5.220 4.556 -0.001 0.000 0.358 174 H C -0.151 175.254 175.328 0.127 0.000 1.187 174 H CA -0.772 55.361 56.048 0.141 0.000 1.221 174 H CB 1.436 31.359 29.762 0.268 0.000 1.799 174 H HN 0.012 nan 8.280 nan 0.000 0.568 175 K N 2.020 122.562 120.400 0.237 0.000 2.464 175 K HA 0.256 4.575 4.320 -0.001 0.000 0.252 175 K C -1.499 175.204 176.600 0.172 0.000 1.000 175 K CA -0.414 55.968 56.287 0.158 0.000 0.951 175 K CB -0.014 32.539 32.500 0.089 0.000 1.183 175 K HN 0.422 nan 8.250 nan 0.000 0.445 176 I N 5.193 125.862 120.570 0.165 0.000 2.294 176 I HA 0.076 4.246 4.170 -0.001 0.000 0.295 176 I C 0.857 177.022 176.117 0.081 0.000 1.098 176 I CA -0.103 61.268 61.300 0.119 0.000 1.277 176 I CB -0.269 37.789 38.000 0.098 0.000 1.434 176 I HN 0.713 nan 8.210 nan 0.000 0.498 177 T N 3.015 117.597 114.554 0.047 0.000 2.788 177 T HA 0.175 4.525 4.350 -0.001 0.000 0.280 177 T C 1.547 176.241 174.700 -0.011 0.000 0.984 177 T CA -0.311 61.797 62.100 0.014 0.000 0.972 177 T CB 0.794 69.608 68.868 -0.091 0.000 1.039 177 T HN 0.668 nan 8.240 nan 0.000 0.530 178 H N -0.246 118.808 119.070 -0.027 0.000 2.563 178 H HA 0.188 4.743 4.556 -0.001 0.000 0.272 178 H C 0.877 176.165 175.328 -0.065 0.000 1.005 178 H CA 0.371 56.396 56.048 -0.038 0.000 1.171 178 H CB -0.170 29.568 29.762 -0.040 0.000 1.351 178 H HN 0.635 nan 8.280 nan 0.000 0.602 179 K N 0.483 120.603 120.400 -0.466 0.000 2.417 179 K HA 0.258 4.578 4.320 -0.001 0.000 0.196 179 K C 0.084 176.608 176.600 -0.127 0.000 1.023 179 K CA 0.025 56.083 56.287 -0.382 0.000 1.122 179 K CB 0.496 32.641 32.500 -0.592 0.000 0.850 179 K HN 0.266 nan 8.250 nan 0.000 0.521 180 M N 0.599 120.153 119.600 -0.076 0.000 2.690 180 M HA 0.504 4.983 4.480 -0.001 0.000 0.302 180 M C -1.042 175.258 176.300 0.000 0.000 1.234 180 M CA -0.896 54.396 55.300 -0.015 0.000 0.853 180 M CB 2.587 35.180 32.600 -0.013 0.000 1.748 180 M HN -0.084 nan 8.290 nan 0.000 0.469 181 I N 0.361 120.940 120.570 0.016 0.000 2.752 181 I HA 0.549 4.719 4.170 -0.001 0.000 0.295 181 I C -1.624 174.521 176.117 0.047 0.000 1.219 181 I CA -0.409 60.903 61.300 0.020 0.000 1.030 181 I CB 1.565 39.574 38.000 0.015 0.000 1.259 181 I HN 0.803 nan 8.210 nan 0.000 0.423 182 c N 5.306 123.916 118.600 0.018 0.000 2.562 182 c HA 1.016 5.585 4.570 -0.001 0.000 0.332 182 c C -0.011 174.089 174.090 0.017 0.000 1.201 182 c CA -0.454 55.900 56.329 0.041 0.000 1.803 182 c CB 1.065 43.560 42.510 -0.024 0.000 2.328 182 c HN 0.849 nan 8.230 nan 0.000 0.500 183 A N 0.668 123.525 122.820 0.061 0.000 2.488 183 A HA 0.723 5.043 4.320 -0.001 0.000 0.295 183 A C -1.832 175.731 177.584 -0.034 0.000 1.045 183 A CA -0.359 51.649 52.037 -0.050 0.000 0.703 183 A CB 0.585 19.483 19.000 -0.169 0.000 1.271 183 A HN 0.753 nan 8.150 nan 0.000 0.400 184 Y N 1.179 121.466 120.300 -0.021 0.000 2.342 184 Y HA 0.464 5.014 4.550 -0.001 0.000 0.334 184 Y C 1.664 177.551 175.900 -0.022 0.000 1.067 184 Y CA -0.275 57.809 58.100 -0.026 0.000 1.128 184 Y CB 1.697 40.140 38.460 -0.030 0.000 1.200 184 Y HN 0.935 nan 8.280 nan 0.000 0.464 185 R N 1.728 122.298 120.500 0.117 0.000 2.117 185 R HA -0.187 4.152 4.340 -0.001 0.000 0.243 185 R C 1.498 177.833 176.300 0.058 0.000 1.143 185 R CA 2.169 58.304 56.100 0.058 0.000 0.968 185 R CB 0.106 30.431 30.300 0.042 0.000 0.863 185 R HN 0.843 nan 8.270 nan 0.000 0.444 186 E N -0.016 120.234 120.200 0.083 0.000 2.489 186 E HA 0.067 4.417 4.350 -0.001 0.000 0.193 186 E C 0.398 177.023 176.600 0.043 0.000 1.057 186 E CA 0.662 57.087 56.400 0.043 0.000 0.866 186 E CB 0.107 29.817 29.700 0.017 0.000 0.916 186 E HN 0.390 nan 8.360 nan 0.000 0.500 187 G N 2.158 111.014 108.800 0.092 0.000 2.977 187 G HA2 -0.277 3.682 3.960 -0.001 0.000 0.686 187 G HA3 -0.277 3.682 3.960 -0.001 0.000 0.686 187 G C -0.699 174.232 174.900 0.052 0.000 1.088 187 G CA -0.049 45.102 45.100 0.083 0.000 0.845 187 G HN 0.259 nan 8.290 nan 0.000 0.565 188 K N 0.486 120.932 120.400 0.078 0.000 6.677 188 K HA -0.038 4.281 4.320 -0.001 0.000 0.638 188 K C -0.129 176.555 176.600 0.140 0.000 2.505 188 K CA 1.867 58.222 56.287 0.113 0.000 1.869 188 K CB -0.036 32.563 32.500 0.166 0.000 1.896 188 K HN 1.211 nan 8.250 nan 0.000 0.278 189 D N -0.561 119.896 120.400 0.095 0.000 2.807 189 D HA 0.510 5.150 4.640 -0.001 0.000 0.279 189 D C -1.593 174.748 176.300 0.068 0.000 1.247 189 D CA 0.220 54.271 54.000 0.085 0.000 0.749 189 D CB 0.939 41.780 40.800 0.068 0.000 1.264 189 D HN 0.499 nan 8.370 nan 0.000 0.421 190 A N 0.009 122.865 122.820 0.061 0.000 2.287 190 A HA 0.719 5.038 4.320 -0.001 0.000 0.273 190 A C 0.099 177.694 177.584 0.018 0.000 1.091 190 A CA -0.075 51.985 52.037 0.039 0.000 0.817 190 A CB 0.657 19.670 19.000 0.021 0.000 1.069 190 A HN 0.694 nan 8.150 nan 0.000 0.492 191 c N -0.491 118.124 118.600 0.025 0.000 3.311 191 c HA 0.570 5.139 4.570 -0.001 0.000 0.366 191 c C -1.102 172.965 174.090 -0.038 0.000 1.694 191 c CA -0.957 55.384 56.329 0.020 0.000 1.244 191 c CB 1.115 43.681 42.510 0.092 0.000 2.038 191 c HN 0.860 nan 8.230 nan 0.000 0.436 192 K N 1.367 121.667 120.400 -0.167 0.000 2.466 192 K HA 0.373 4.693 4.320 -0.001 0.000 0.278 192 K C 0.919 177.318 176.600 -0.335 0.000 1.048 192 K CA 1.043 57.099 56.287 -0.385 0.000 1.088 192 K CB -0.667 31.330 32.500 -0.839 0.000 0.884 192 K HN 1.464 nan 8.250 nan 0.000 0.478 193 G N 2.944 111.696 108.800 -0.081 0.000 2.238 193 G HA2 -0.213 3.746 3.960 -0.001 0.000 0.217 193 G HA3 -0.213 3.746 3.960 -0.001 0.000 0.217 193 G C 0.472 175.544 174.900 0.286 0.000 0.996 193 G CA 0.037 45.229 45.100 0.154 0.000 0.632 193 G HN 0.564 nan 8.290 nan 0.000 0.503 194 D N 1.100 121.589 120.400 0.149 0.000 2.348 194 D HA 0.186 4.826 4.640 -0.001 0.000 0.211 194 D C 1.286 177.667 176.300 0.135 0.000 0.998 194 D CA 0.640 54.725 54.000 0.141 0.000 0.873 194 D CB 0.149 40.990 40.800 0.068 0.000 0.925 194 D HN 0.331 nan 8.370 nan 0.000 0.524 195 S N -0.380 115.395 115.700 0.126 0.000 2.593 195 S HA 0.230 4.700 4.470 -0.001 0.000 0.300 195 S C 1.553 176.204 174.600 0.085 0.000 1.267 195 S CA 0.946 59.227 58.200 0.136 0.000 1.065 195 S CB 0.724 64.061 63.200 0.229 0.000 0.807 195 S HN 0.505 nan 8.310 nan 0.000 0.499 196 G N 2.454 111.293 108.800 0.066 0.000 2.241 196 G HA2 -0.213 3.746 3.960 -0.001 0.000 0.244 196 G HA3 -0.213 3.746 3.960 -0.001 0.000 0.244 196 G C 0.568 175.532 174.900 0.106 0.000 0.998 196 G CA 0.226 45.352 45.100 0.044 0.000 0.621 196 G HN 1.117 nan 8.290 nan 0.000 0.519 197 G N -0.469 108.409 108.800 0.129 0.000 2.447 197 G HA2 0.630 4.590 3.960 -0.001 0.000 0.269 197 G HA3 0.630 4.590 3.960 -0.001 0.000 0.269 197 G C 0.282 175.260 174.900 0.131 0.000 1.455 197 G CA 1.223 46.401 45.100 0.130 0.000 1.061 197 G HN 1.549 nan 8.290 nan 0.000 0.545 202 V N 1.462 121.298 119.914 -0.129 0.000 3.202 202 V HA -0.258 3.862 4.120 -0.001 0.000 0.258 202 V C 0.307 176.256 176.094 -0.242 0.000 1.750 202 V CA 1.325 63.542 62.300 -0.138 0.000 1.639 202 V CB 0.066 31.841 31.823 -0.080 0.000 0.838 202 V HN 0.637 nan 8.190 nan 0.000 0.434 203 W N 4.732 125.904 121.300 -0.214 0.000 2.272 203 W HA 0.556 5.216 4.660 0.000 0.000 0.318 203 W C 0.482 176.678 176.519 -0.538 0.000 1.255 203 W CA 0.047 57.242 57.345 -0.249 0.000 1.200 203 W CB 0.510 29.806 29.460 -0.274 0.000 1.170 203 W HN 0.655 nan 8.180 nan 0.000 0.549 210 V N 1.792 121.634 119.914 -0.120 0.000 2.407 210 V HA 0.446 4.566 4.120 -0.001 0.000 0.245 210 V C 1.291 177.335 176.094 -0.084 0.000 1.041 210 V CA 1.649 63.849 62.300 -0.167 0.000 1.040 210 V CB -0.221 31.373 31.823 -0.382 0.000 0.671 210 V HN 0.793 nan 8.190 nan 0.000 0.455 211 G N -1.232 107.515 108.800 -0.088 0.000 2.725 211 G HA2 0.698 4.657 3.960 -0.001 0.000 0.288 211 G HA3 0.698 4.657 3.960 -0.001 0.000 0.288 211 G C -1.601 173.345 174.900 0.076 0.000 1.399 211 G CA -0.644 44.452 45.100 -0.007 0.000 0.859 211 G HN 0.063 nan 8.290 nan 0.000 0.479 212 I N 0.904 121.579 120.570 0.174 0.000 2.418 212 I HA 0.244 4.413 4.170 -0.001 0.000 0.287 212 I C 0.156 176.433 176.117 0.266 0.000 1.008 212 I CA -0.623 60.783 61.300 0.178 0.000 1.104 212 I CB 2.216 40.265 38.000 0.082 0.000 1.264 212 I HN 0.297 nan 8.210 nan 0.000 0.438 213 T N 3.968 118.689 114.554 0.279 0.000 2.822 213 T HA -0.017 4.332 4.350 -0.001 0.000 0.288 213 T C 0.796 175.490 174.700 -0.009 0.000 0.991 213 T CA 0.467 62.601 62.100 0.057 0.000 1.176 213 T CB 0.761 69.686 68.868 0.095 0.000 0.951 213 T HN 0.772 nan 8.240 nan 0.000 0.526 214 S N 3.230 118.827 115.700 -0.171 0.000 3.249 214 S HA 0.433 4.903 4.470 -0.001 0.000 0.237 214 S C -0.518 174.119 174.600 0.061 0.000 1.007 214 S CA -0.412 57.820 58.200 0.053 0.000 0.811 214 S CB 0.438 63.708 63.200 0.118 0.000 0.832 214 S HN 0.867 nan 8.310 nan 0.000 0.573 215 W N -0.035 121.077 121.300 -0.313 0.000 2.874 215 W HA 0.638 5.298 4.660 -0.000 0.000 0.403 215 W C -0.580 175.755 176.519 -0.307 0.000 1.144 215 W CA -0.465 56.700 57.345 -0.299 0.000 1.175 215 W CB 0.333 29.615 29.460 -0.296 0.000 1.483 215 W HN 0.643 nan 8.180 nan 0.000 0.591 216 G N 0.534 109.369 108.800 0.058 0.000 2.377 216 G HA2 0.332 4.291 3.960 -0.001 0.000 0.297 216 G HA3 0.332 4.291 3.960 -0.001 0.000 0.297 216 G C -2.143 172.886 174.900 0.216 0.000 1.547 216 G CA -0.978 44.075 45.100 -0.079 0.000 0.833 216 G HN 0.525 nan 8.290 nan 0.000 0.583 217 E N 0.641 121.029 120.200 0.313 0.000 2.070 217 E HA 0.522 4.871 4.350 -0.001 0.000 0.282 217 E C 1.119 177.799 176.600 0.133 0.000 1.104 217 E CA 1.564 58.117 56.400 0.256 0.000 0.876 217 E CB 0.085 29.940 29.700 0.259 0.000 1.055 217 E HN 2.030 nan 8.360 nan 0.000 0.401 218 G N 3.190 112.053 108.800 0.105 0.000 2.569 218 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.259 218 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.259 218 G C -0.568 174.369 174.900 0.060 0.000 1.263 218 G CA -0.197 44.947 45.100 0.074 0.000 0.928 218 G HN 0.808 nan 8.290 nan 0.000 0.572 219 c N -0.309 118.325 118.600 0.056 0.000 2.551 219 c HA 0.817 5.387 4.570 -0.001 0.000 0.332 219 c C 1.141 175.260 174.090 0.048 0.000 1.139 219 c CA 0.879 57.238 56.329 0.050 0.000 1.328 219 c CB 0.457 43.005 42.510 0.065 0.000 1.903 219 c HN 2.681 nan 8.230 nan 0.000 0.459 220 A N 2.510 125.357 122.820 0.046 0.000 2.816 220 A HA -0.226 4.094 4.320 -0.001 0.000 0.270 220 A C 0.412 178.020 177.584 0.040 0.000 1.413 220 A CA 1.248 53.315 52.037 0.051 0.000 0.866 220 A CB -1.962 17.068 19.000 0.050 0.000 1.032 220 A HN 0.908 nan 8.150 nan 0.000 0.642 221 Q N -0.371 119.448 119.800 0.032 0.000 2.394 221 Q HA 0.355 4.694 4.340 -0.001 0.000 0.248 221 Q C 0.781 176.788 176.000 0.011 0.000 0.992 221 Q CA -0.059 55.755 55.803 0.019 0.000 0.888 221 Q CB 0.538 29.283 28.738 0.012 0.000 1.257 221 Q HN 0.796 nan 8.270 nan 0.000 0.462 222 R N 0.696 121.200 120.500 0.005 0.000 2.679 222 R HA -0.006 4.333 4.340 -0.001 0.000 0.268 222 R C -0.463 175.824 176.300 -0.022 0.000 1.044 222 R CA -0.057 56.044 56.100 0.003 0.000 1.105 222 R CB 0.238 30.538 30.300 0.000 0.000 0.989 222 R HN 0.700 nan 8.270 nan 0.000 0.447 223 E N 0.265 120.451 120.200 -0.024 0.000 2.539 223 E HA -0.221 4.128 4.350 -0.001 0.000 0.253 223 E C -0.791 175.731 176.600 -0.130 0.000 1.145 223 E CA 0.605 56.968 56.400 -0.061 0.000 0.738 223 E CB -0.545 29.117 29.700 -0.063 0.000 1.308 223 E HN 0.527 nan 8.360 nan 0.000 0.409 224 R N -0.470 119.972 120.500 -0.097 0.000 2.734 224 R HA 0.266 4.605 4.340 -0.001 0.000 0.268 224 R C -2.758 173.547 176.300 0.009 0.000 1.785 224 R CA -1.871 54.147 56.100 -0.137 0.000 1.461 224 R CB 0.915 31.163 30.300 -0.087 0.000 1.308 224 R HN -0.019 nan 8.270 nan 0.000 0.586 225 P HA 0.074 nan 4.420 nan 0.000 0.269 225 P C 0.515 177.822 177.300 0.011 0.000 1.215 225 P CA -0.041 63.091 63.100 0.053 0.000 0.780 225 P CB 0.781 32.512 31.700 0.052 0.000 0.898 226 G N 0.961 109.741 108.800 -0.033 0.000 2.483 226 G HA2 0.404 4.364 3.960 -0.001 0.000 0.248 226 G HA3 0.404 4.364 3.960 -0.001 0.000 0.248 226 G C -0.731 173.928 174.900 -0.402 0.000 1.248 226 G CA -0.278 44.682 45.100 -0.233 0.000 0.838 226 G HN 0.349 nan 8.290 nan 0.000 0.566 227 V N 2.122 121.516 119.914 -0.866 0.000 2.435 227 V HA 0.490 4.610 4.120 -0.001 0.000 0.290 227 V C -0.863 174.745 176.094 -0.810 0.000 1.030 227 V CA -0.563 61.198 62.300 -0.898 0.000 0.881 227 V CB 0.799 31.564 31.823 -1.764 0.000 0.983 227 V HN 0.635 nan 8.190 nan 0.000 0.445 228 Y N 0.674 120.807 120.300 -0.278 0.000 2.570 228 Y HA 0.507 5.057 4.550 -0.000 0.000 0.345 228 Y C 0.711 176.566 175.900 -0.074 0.000 1.014 228 Y CA -1.032 56.986 58.100 -0.136 0.000 1.063 228 Y CB 1.672 40.072 38.460 -0.099 0.000 1.272 228 Y HN 0.486 nan 8.280 nan 0.000 0.477 229 T N 1.739 116.371 114.554 0.129 0.000 2.834 229 T HA 0.015 4.364 4.350 -0.001 0.000 0.298 229 T C 0.121 174.891 174.700 0.117 0.000 0.966 229 T CA -0.354 61.794 62.100 0.082 0.000 1.141 229 T CB -0.119 68.742 68.868 -0.011 0.000 0.905 229 T HN 0.387 nan 8.240 nan 0.000 0.535 230 N N 3.759 122.536 118.700 0.128 0.000 2.605 230 N HA 0.052 4.791 4.740 -0.001 0.000 0.258 230 N C 1.246 176.863 175.510 0.178 0.000 1.156 230 N CA -0.288 52.823 53.050 0.101 0.000 1.008 230 N CB -0.126 38.384 38.487 0.038 0.000 1.354 230 N HN 0.350 nan 8.380 nan 0.000 0.509 231 V N 2.978 122.990 119.914 0.163 0.000 2.317 231 V HA -0.269 3.851 4.120 -0.001 0.000 0.251 231 V C 2.285 178.496 176.094 0.195 0.000 1.065 231 V CA 1.745 64.169 62.300 0.208 0.000 1.049 231 V CB -0.641 31.253 31.823 0.117 0.000 0.651 231 V HN 0.550 nan 8.190 nan 0.000 0.450 232 V N -0.025 119.954 119.914 0.110 0.000 2.568 232 V HA -0.219 3.901 4.120 -0.001 0.000 0.253 232 V C 2.395 178.513 176.094 0.040 0.000 1.072 232 V CA 2.026 64.372 62.300 0.077 0.000 1.084 232 V CB -0.437 31.420 31.823 0.057 0.000 0.676 232 V HN 0.598 nan 8.190 nan 0.000 0.469 233 E N -0.952 119.229 120.200 -0.031 0.000 2.516 233 E HA -0.072 4.277 4.350 -0.001 0.000 0.199 233 E C 0.734 177.077 176.600 -0.427 0.000 1.069 233 E CA 0.699 56.949 56.400 -0.251 0.000 0.876 233 E CB -0.001 29.428 29.700 -0.451 0.000 0.843 233 E HN 0.872 nan 8.360 nan 0.000 0.530 234 Y N -1.232 119.122 120.300 0.091 0.000 2.641 234 Y HA 0.022 4.571 4.550 -0.001 0.000 0.248 234 Y C 1.843 177.886 175.900 0.238 0.000 1.170 234 Y CA -0.237 57.977 58.100 0.190 0.000 1.201 234 Y CB 0.149 38.709 38.460 0.167 0.000 1.232 234 Y HN -0.102 nan 8.280 nan 0.000 0.537 235 V N -2.546 117.510 119.914 0.236 0.000 2.407 235 V HA -0.220 3.899 4.120 -0.001 0.000 0.248 235 V C 1.698 177.878 176.094 0.144 0.000 1.055 235 V CA 2.245 64.645 62.300 0.167 0.000 1.049 235 V CB -0.141 31.741 31.823 0.099 0.000 0.662 235 V HN 0.165 nan 8.190 nan 0.000 0.455 236 D N -0.596 119.895 120.400 0.152 0.000 2.097 236 D HA -0.174 4.466 4.640 -0.001 0.000 0.197 236 D C 1.655 178.051 176.300 0.162 0.000 0.984 236 D CA 1.828 55.901 54.000 0.122 0.000 0.826 236 D CB -0.401 40.468 40.800 0.115 0.000 0.973 236 D HN 0.745 nan 8.370 nan 0.000 0.460 237 W N 1.685 123.044 121.300 0.099 0.000 2.358 237 W HA -0.119 4.541 4.660 -0.001 0.000 0.303 237 W C 2.101 178.636 176.519 0.026 0.000 1.208 237 W CA 1.187 58.593 57.345 0.103 0.000 1.274 237 W CB -0.431 29.195 29.460 0.277 0.000 1.138 237 W HN -0.128 nan 8.180 nan 0.000 0.515 238 I N 0.216 120.873 120.570 0.144 0.000 2.226 238 I HA -0.309 3.861 4.170 -0.001 0.000 0.245 238 I C 2.406 178.326 176.117 -0.329 0.000 1.100 238 I CA 1.327 62.526 61.300 -0.168 0.000 1.374 238 I CB -0.900 37.127 38.000 0.046 0.000 1.057 238 I HN 0.089 nan 8.210 nan 0.000 0.413 239 L N 1.078 122.196 121.223 -0.175 0.000 1.994 239 L HA -0.249 4.091 4.340 -0.001 0.000 0.208 239 L C 2.501 179.225 176.870 -0.242 0.000 1.071 239 L CA 2.040 56.770 54.840 -0.183 0.000 0.745 239 L CB -0.811 41.198 42.059 -0.083 0.000 0.892 239 L HN 0.290 nan 8.230 nan 0.000 0.431 240 E N -0.738 119.323 120.200 -0.230 0.000 2.085 240 E HA -0.255 4.095 4.350 -0.001 0.000 0.194 240 E C 1.765 178.156 176.600 -0.349 0.000 0.994 240 E CA 1.283 57.540 56.400 -0.238 0.000 0.801 240 E CB 0.035 29.622 29.700 -0.187 0.000 0.743 240 E HN 0.367 nan 8.360 nan 0.000 0.453 241 K N -0.115 119.934 120.400 -0.585 0.000 2.296 241 K HA -0.031 4.289 4.320 -0.001 0.000 0.200 241 K C 2.161 178.399 176.600 -0.602 0.000 1.048 241 K CA 1.440 57.349 56.287 -0.631 0.000 0.966 241 K CB -0.087 31.798 32.500 -1.026 0.000 0.754 241 K HN 0.364 nan 8.250 nan 0.000 0.466 242 T N -1.539 112.583 114.554 -0.719 0.000 3.057 242 T HA 0.071 4.421 4.350 -0.001 0.000 0.254 242 T C 0.857 175.368 174.700 -0.316 0.000 1.094 242 T CA -0.055 61.494 62.100 -0.919 0.000 1.088 242 T CB 0.166 68.331 68.868 -1.172 0.000 0.934 242 T HN -0.008 nan 8.240 nan 0.000 0.497 243 Q N 1.626 121.296 119.800 -0.217 0.000 2.296 243 Q HA 0.585 4.924 4.340 -0.001 0.000 0.262 243 Q C 0.261 176.248 176.000 -0.022 0.000 0.981 243 Q CA -0.341 55.412 55.803 -0.083 0.000 0.905 243 Q CB 1.332 30.019 28.738 -0.084 0.000 1.186 243 Q HN 0.551 nan 8.270 nan 0.000 0.399 244 A N 0.000 122.840 122.820 0.034 0.000 2.254 244 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 244 A CA 0.000 52.065 52.037 0.047 0.000 0.836 244 A CB 0.000 19.036 19.000 0.060 0.000 0.831 244 A HN 0.000 nan 8.150 nan 0.000 0.486