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 1q5r_1_E DATA FIRST_RESID 9 DATA SEQUENCE AEQIMRDRSE LARKGIARGR SVVVLTFRDG VLFVAENPST ALHKVSELYD DATA SEQUENCE RLGFAAVGKY NEFENLRRAG IVHADMRGYS YDRRDVTGRS LANAYAQTLG DATA SEQUENCE TIFTEQPKPY EVEICVAEVG RVGSPKAPQL YRITYDGSIV DEQHFVVMGG DATA SEQUENCE TTEPIATAMR ESYRADLDLE AAVGIAVNAL RQGGXXXXXX XXVDVASLEV DATA SEQUENCE AVLDQSRPRR AFRRIAGTAL EQLVPAE 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 9 A HA 0.000 nan 4.320 nan 0.000 0.244 9 A C 0.000 177.589 177.584 0.008 0.000 1.274 9 A CA 0.000 52.041 52.037 0.008 0.000 0.836 9 A CB 0.000 19.003 19.000 0.005 0.000 0.831 10 E N -1.455 118.753 120.200 0.013 0.000 2.555 10 E HA 0.117 4.467 4.350 -0.000 0.000 0.209 10 E C 0.013 176.627 176.600 0.023 0.000 0.847 10 E CA -0.224 56.186 56.400 0.015 0.000 1.438 10 E CB -0.107 29.603 29.700 0.016 0.000 1.420 10 E HN 0.201 nan 8.360 nan 0.000 0.755 11 Q N 1.238 121.053 119.800 0.026 0.000 3.041 11 Q HA 0.251 4.591 4.340 -0.000 0.000 0.372 11 Q C 0.528 176.550 176.000 0.037 0.000 1.241 11 Q CA 0.039 55.865 55.803 0.039 0.000 1.010 11 Q CB 0.518 29.280 28.738 0.039 0.000 1.467 11 Q HN 0.391 nan 8.270 nan 0.000 0.462 12 I N -0.739 119.847 120.570 0.025 0.000 3.059 12 I HA -0.125 4.045 4.170 -0.000 0.000 0.270 12 I C 1.771 177.900 176.117 0.019 0.000 1.238 12 I CA 0.573 61.878 61.300 0.009 0.000 1.478 12 I CB -0.182 37.808 38.000 -0.016 0.000 1.097 12 I HN 0.194 nan 8.210 nan 0.000 0.455 13 M N 0.158 119.794 119.600 0.060 0.000 2.213 13 M HA -0.127 4.353 4.480 -0.000 0.000 0.263 13 M C 2.406 178.836 176.300 0.216 0.000 1.062 13 M CA 1.450 56.840 55.300 0.151 0.000 1.105 13 M CB -1.321 31.408 32.600 0.215 0.000 1.385 13 M HN 0.192 nan 8.290 nan 0.000 0.417 14 R N 0.956 121.539 120.500 0.138 0.000 2.081 14 R HA -0.146 4.194 4.340 -0.000 0.000 0.235 14 R C 1.446 177.814 176.300 0.114 0.000 1.131 14 R CA 2.029 58.205 56.100 0.127 0.000 0.960 14 R CB -0.171 30.177 30.300 0.080 0.000 0.856 14 R HN 0.310 nan 8.270 nan 0.000 0.436 15 D N -0.327 120.117 120.400 0.074 0.000 2.077 15 D HA -0.117 4.523 4.640 -0.000 0.000 0.196 15 D C 1.971 178.300 176.300 0.048 0.000 0.986 15 D CA 1.587 55.614 54.000 0.045 0.000 0.829 15 D CB -0.162 40.648 40.800 0.017 0.000 0.983 15 D HN 0.198 nan 8.370 nan 0.000 0.453 16 R N 0.506 121.021 120.500 0.026 0.000 2.119 16 R HA -0.159 4.181 4.340 -0.000 0.000 0.246 16 R C 2.388 178.793 176.300 0.174 0.000 1.146 16 R CA 1.429 57.519 56.100 -0.018 0.000 0.962 16 R CB -0.624 29.494 30.300 -0.303 0.000 0.863 16 R HN 0.098 nan 8.270 nan 0.000 0.442 17 S N 0.550 116.483 115.700 0.388 0.000 2.359 17 S HA -0.183 4.287 4.470 -0.000 0.000 0.224 17 S C 1.883 176.509 174.600 0.042 0.000 1.035 17 S CA 1.255 59.708 58.200 0.421 0.000 1.018 17 S CB -0.068 63.391 63.200 0.431 0.000 0.876 17 S HN 0.270 nan 8.310 nan 0.000 0.448 18 E N 0.733 120.968 120.200 0.057 0.000 2.077 18 E HA -0.112 4.238 4.350 -0.000 0.000 0.193 18 E C 2.150 178.718 176.600 -0.053 0.000 0.989 18 E CA 0.960 57.359 56.400 -0.002 0.000 0.800 18 E CB -0.504 29.209 29.700 0.022 0.000 0.746 18 E HN 0.562 nan 8.360 nan 0.000 0.452 19 L N 0.469 121.669 121.223 -0.038 0.000 2.042 19 L HA -0.234 4.106 4.340 -0.000 0.000 0.210 19 L C 2.304 179.118 176.870 -0.094 0.000 1.076 19 L CA 1.717 56.530 54.840 -0.045 0.000 0.749 19 L CB -0.219 41.827 42.059 -0.022 0.000 0.893 19 L HN 0.053 nan 8.230 nan 0.000 0.432 20 A N -0.329 122.372 122.820 -0.199 0.000 1.854 20 A HA -0.213 4.107 4.320 -0.000 0.000 0.214 20 A C 2.438 179.793 177.584 -0.381 0.000 1.192 20 A CA 1.423 53.245 52.037 -0.357 0.000 0.611 20 A CB -0.726 17.803 19.000 -0.785 0.000 0.832 20 A HN 0.446 nan 8.150 nan 0.000 0.442 21 R N 0.263 120.480 120.500 -0.472 0.000 2.103 21 R HA -0.192 4.148 4.340 -0.000 0.000 0.242 21 R C 1.970 178.221 176.300 -0.081 0.000 1.142 21 R CA 2.093 58.075 56.100 -0.196 0.000 0.960 21 R CB -0.315 29.942 30.300 -0.072 0.000 0.858 21 R HN 0.561 nan 8.270 nan 0.000 0.439 22 K N -1.085 119.271 120.400 -0.073 0.000 2.097 22 K HA -0.049 4.271 4.320 -0.000 0.000 0.205 22 K C 2.089 178.675 176.600 -0.022 0.000 1.050 22 K CA 1.184 57.452 56.287 -0.032 0.000 0.938 22 K CB -0.258 32.228 32.500 -0.024 0.000 0.718 22 K HN 0.348 nan 8.250 nan 0.000 0.442 23 G N 1.545 110.325 108.800 -0.033 0.000 2.418 23 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.217 23 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.217 23 G C 1.457 176.363 174.900 0.010 0.000 1.158 23 G CA 0.621 45.717 45.100 -0.006 0.000 0.771 23 G HN 0.153 nan 8.290 nan 0.000 0.545 24 I N 1.296 121.867 120.570 0.002 0.000 2.676 24 I HA -0.005 4.165 4.170 -0.000 0.000 0.259 24 I C 3.128 179.256 176.117 0.020 0.000 1.194 24 I CA 0.473 61.787 61.300 0.024 0.000 1.473 24 I CB -0.090 37.933 38.000 0.038 0.000 1.096 24 I HN 0.221 nan 8.210 nan 0.000 0.443 25 A N 2.138 124.964 122.820 0.010 0.000 1.858 25 A HA -0.164 4.156 4.320 -0.000 0.000 0.216 25 A C 1.683 179.275 177.584 0.013 0.000 1.190 25 A CA 1.116 53.160 52.037 0.011 0.000 0.617 25 A CB -0.554 18.449 19.000 0.006 0.000 0.827 25 A HN 0.483 nan 8.150 nan 0.000 0.443 26 R N -1.608 118.900 120.500 0.013 0.000 2.652 26 R HA 0.491 4.831 4.340 -0.000 0.000 0.272 26 R C 0.571 176.885 176.300 0.022 0.000 1.162 26 R CA -0.142 55.967 56.100 0.016 0.000 1.199 26 R CB -0.288 30.020 30.300 0.014 0.000 1.166 26 R HN 1.324 nan 8.270 nan 0.000 0.597 27 G N 0.290 109.104 108.800 0.024 0.000 2.728 27 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.686 27 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.686 27 G C -0.580 174.335 174.900 0.025 0.000 1.337 27 G CA -0.566 44.553 45.100 0.032 0.000 0.861 27 G HN 0.626 nan 8.290 nan 0.000 0.597 28 R N 0.076 120.592 120.500 0.026 0.000 3.026 28 R HA 0.406 4.746 4.340 -0.000 0.000 0.284 28 R C 0.921 177.227 176.300 0.010 0.000 1.013 28 R CA 0.699 56.810 56.100 0.018 0.000 1.188 28 R CB -0.579 29.735 30.300 0.023 0.000 1.151 28 R HN 0.777 nan 8.270 nan 0.000 0.514 29 S N -1.303 114.401 115.700 0.007 0.000 2.709 29 S HA 0.712 5.182 4.470 -0.000 0.000 0.302 29 S C -0.735 173.865 174.600 0.001 0.000 1.127 29 S CA -0.833 57.367 58.200 -0.000 0.000 0.905 29 S CB 2.287 65.488 63.200 0.001 0.000 1.151 29 S HN 0.274 nan 8.310 nan 0.000 0.510 30 V N 1.189 121.101 119.914 -0.003 0.000 2.888 30 V HA 0.596 4.716 4.120 -0.000 0.000 0.309 30 V C -1.279 174.821 176.094 0.009 0.000 1.114 30 V CA -0.640 61.665 62.300 0.009 0.000 0.940 30 V CB 2.072 33.896 31.823 0.002 0.000 1.021 30 V HN 0.664 nan 8.190 nan 0.000 0.426 31 V N 3.983 123.904 119.914 0.013 0.000 2.531 31 V HA 0.625 4.745 4.120 -0.000 0.000 0.301 31 V C -0.635 175.438 176.094 -0.034 0.000 1.034 31 V CA -0.588 61.710 62.300 -0.004 0.000 0.865 31 V CB 1.974 33.780 31.823 -0.027 0.000 0.995 31 V HN 0.607 nan 8.190 nan 0.000 0.424 32 V N 6.370 126.248 119.914 -0.060 0.000 2.540 32 V HA 0.732 4.852 4.120 -0.000 0.000 0.302 32 V C -0.539 175.496 176.094 -0.097 0.000 1.035 32 V CA -0.542 61.635 62.300 -0.205 0.000 0.873 32 V CB 1.561 33.222 31.823 -0.270 0.000 0.992 32 V HN 0.817 nan 8.190 nan 0.000 0.428 33 L N 1.910 123.077 121.223 -0.094 0.000 2.479 33 L HA 0.872 5.212 4.340 -0.000 0.000 0.255 33 L C -0.271 176.694 176.870 0.159 0.000 1.026 33 L CA -0.465 54.410 54.840 0.057 0.000 0.842 33 L CB 1.901 44.032 42.059 0.120 0.000 1.444 33 L HN 0.375 nan 8.230 nan 0.000 0.409 34 T N 1.964 116.670 114.554 0.255 0.000 2.882 34 T HA 0.795 5.145 4.350 -0.000 0.000 0.287 34 T C -0.662 174.350 174.700 0.520 0.000 0.992 34 T CA 0.169 62.464 62.100 0.325 0.000 1.076 34 T CB 0.642 69.675 68.868 0.276 0.000 0.961 34 T HN 0.682 nan 8.240 nan 0.000 0.490 35 F N -0.134 119.882 119.950 0.110 0.000 3.169 35 F HA 0.557 5.084 4.527 -0.000 0.000 0.325 35 F C 1.069 176.887 175.800 0.031 0.000 1.175 35 F CA -1.460 56.575 58.000 0.058 0.000 0.887 35 F CB 0.812 39.832 39.000 0.034 0.000 1.457 35 F HN 0.433 nan 8.300 nan 0.000 0.496 36 R N 0.511 121.047 120.500 0.060 0.000 2.136 36 R HA -0.188 4.152 4.340 -0.000 0.000 0.242 36 R C 1.033 177.137 176.300 -0.326 0.000 1.131 36 R CA 2.929 58.982 56.100 -0.078 0.000 0.937 36 R CB -0.744 29.606 30.300 0.083 0.000 0.863 36 R HN 0.802 nan 8.270 nan 0.000 0.435 37 D N -1.655 118.351 120.400 -0.658 0.000 2.149 37 D HA 0.040 4.680 4.640 -0.000 0.000 0.201 37 D C 1.203 177.123 176.300 -0.633 0.000 0.972 37 D CA 1.594 55.258 54.000 -0.561 0.000 0.835 37 D CB 0.487 41.108 40.800 -0.298 0.000 0.966 37 D HN 0.587 nan 8.370 nan 0.000 0.476 38 G N -0.970 107.179 108.800 -1.086 0.000 2.229 38 G HA2 0.147 4.107 3.960 -0.000 0.000 0.089 38 G HA3 0.147 4.107 3.960 -0.000 0.000 0.089 38 G C -1.276 173.426 174.900 -0.330 0.000 0.832 38 G CA -0.018 44.790 45.100 -0.487 0.000 1.234 38 G HN 0.066 nan 8.290 nan 0.000 0.466 39 V N 1.220 121.118 119.914 -0.027 0.000 2.760 39 V HA 0.723 4.843 4.120 -0.000 0.000 0.309 39 V C -1.088 175.197 176.094 0.317 0.000 1.077 39 V CA -0.556 61.839 62.300 0.158 0.000 0.910 39 V CB 1.819 33.672 31.823 0.049 0.000 1.008 39 V HN 0.750 nan 8.190 nan 0.000 0.424 40 L N 4.383 125.733 121.223 0.211 0.000 2.317 40 L HA 0.730 5.070 4.340 -0.000 0.000 0.281 40 L C -1.301 175.424 176.870 -0.241 0.000 1.024 40 L CA 0.095 54.971 54.840 0.060 0.000 0.810 40 L CB 1.332 43.307 42.059 -0.139 0.000 1.240 40 L HN 0.494 nan 8.230 nan 0.000 0.427 41 F N 4.913 124.898 119.950 0.059 0.000 2.382 41 F HA 0.543 5.070 4.527 -0.000 0.000 0.361 41 F C -0.424 175.394 175.800 0.030 0.000 1.109 41 F CA -0.678 57.356 58.000 0.057 0.000 1.031 41 F CB 1.694 40.747 39.000 0.089 0.000 1.234 41 F HN 0.069 nan 8.300 nan 0.000 0.445 42 V N 3.347 123.334 119.914 0.123 0.000 2.376 42 V HA 0.847 4.967 4.120 -0.000 0.000 0.287 42 V C -0.331 175.812 176.094 0.080 0.000 1.015 42 V CA -0.735 61.612 62.300 0.079 0.000 0.834 42 V CB 1.246 33.076 31.823 0.012 0.000 1.001 42 V HN 0.807 nan 8.190 nan 0.000 0.428 43 A N 3.527 126.404 122.820 0.095 0.000 2.414 43 A HA 0.749 5.069 4.320 -0.000 0.000 0.306 43 A C -0.460 177.161 177.584 0.061 0.000 1.054 43 A CA -0.712 51.370 52.037 0.076 0.000 0.724 43 A CB 1.161 20.220 19.000 0.098 0.000 1.267 43 A HN 0.773 nan 8.150 nan 0.000 0.418 44 E N 1.784 122.008 120.200 0.040 0.000 2.265 44 E HA 0.216 4.566 4.350 -0.000 0.000 0.272 44 E C -0.689 175.935 176.600 0.041 0.000 1.067 44 E CA 0.088 56.507 56.400 0.032 0.000 0.900 44 E CB 0.409 30.121 29.700 0.020 0.000 1.017 44 E HN 0.452 nan 8.360 nan 0.000 0.431 45 N N 4.556 123.281 118.700 0.040 0.000 2.616 45 N HA 0.096 4.835 4.740 -0.000 0.000 0.281 45 N C -2.375 173.146 175.510 0.018 0.000 1.145 45 N CA -1.495 51.578 53.050 0.037 0.000 0.919 45 N CB 1.528 40.052 38.487 0.062 0.000 1.509 45 N HN 0.152 nan 8.380 nan 0.000 0.537 46 P HA -0.032 nan 4.420 nan 0.000 0.222 46 P C 0.657 177.944 177.300 -0.022 0.000 1.153 46 P CA 0.484 63.580 63.100 -0.007 0.000 0.798 46 P CB 0.511 32.204 31.700 -0.011 0.000 0.796 47 S N -0.301 115.373 115.700 -0.043 0.000 2.614 47 S HA 0.252 4.722 4.470 -0.000 0.000 0.265 47 S C 1.074 175.620 174.600 -0.089 0.000 1.303 47 S CA 0.310 58.464 58.200 -0.078 0.000 1.000 47 S CB 0.233 63.357 63.200 -0.126 0.000 0.935 47 S HN 0.218 nan 8.310 nan 0.000 0.551 48 T N 0.368 114.860 114.554 -0.103 0.000 3.016 48 T HA 0.425 4.775 4.350 -0.000 0.000 0.271 48 T C 1.283 175.888 174.700 -0.159 0.000 0.968 48 T CA 0.194 62.242 62.100 -0.086 0.000 0.891 48 T CB 0.121 68.984 68.868 -0.008 0.000 1.149 48 T HN 0.552 nan 8.240 nan 0.000 0.524 49 A N 1.649 124.354 122.820 -0.192 0.000 1.901 49 A HA 0.572 4.892 4.320 -0.000 0.000 0.210 49 A C 0.840 178.244 177.584 -0.302 0.000 1.208 49 A CA 0.180 52.123 52.037 -0.157 0.000 0.644 49 A CB -0.243 18.703 19.000 -0.090 0.000 0.863 49 A HN 0.470 nan 8.150 nan 0.000 0.454 50 L N 0.725 121.738 121.223 -0.350 0.000 2.357 50 L HA 0.457 4.797 4.340 -0.000 0.000 0.273 50 L C -0.176 176.455 176.870 -0.398 0.000 1.080 50 L CA -0.728 53.937 54.840 -0.292 0.000 0.803 50 L CB 0.752 42.561 42.059 -0.416 0.000 1.174 50 L HN 0.371 nan 8.230 nan 0.000 0.443 51 H N 0.977 120.203 119.070 0.260 0.000 2.855 51 H HA 0.409 4.965 4.556 -0.000 0.000 0.363 51 H C -0.584 175.014 175.328 0.451 0.000 1.185 51 H CA -0.772 55.446 56.048 0.285 0.000 1.174 51 H CB 2.622 32.519 29.762 0.225 0.000 1.857 51 H HN 0.524 nan 8.280 nan 0.000 0.565 52 K N 0.293 120.976 120.400 0.471 0.000 2.481 52 K HA 0.278 4.598 4.320 -0.000 0.000 0.210 52 K C -0.392 176.371 176.600 0.273 0.000 1.161 52 K CA 0.197 56.691 56.287 0.344 0.000 1.023 52 K CB 1.523 34.095 32.500 0.121 0.000 0.971 52 K HN 0.084 nan 8.250 nan 0.000 0.577 53 V N 0.800 120.893 119.914 0.298 0.000 2.656 53 V HA 0.504 4.624 4.120 -0.000 0.000 0.307 53 V C -0.576 175.624 176.094 0.176 0.000 1.051 53 V CA -0.797 61.625 62.300 0.204 0.000 0.893 53 V CB 1.748 33.654 31.823 0.139 0.000 0.999 53 V HN 0.129 nan 8.190 nan 0.000 0.426 54 S N 2.220 117.961 115.700 0.067 0.000 2.588 54 S HA 0.443 4.913 4.470 -0.000 0.000 0.269 54 S C -1.156 173.020 174.600 -0.707 0.000 1.157 54 S CA -0.685 57.355 58.200 -0.266 0.000 0.824 54 S CB 1.895 65.004 63.200 -0.151 0.000 1.126 54 S HN 0.951 nan 8.310 nan 0.000 0.464 55 E N 2.402 121.839 120.200 -1.270 0.000 2.344 55 E HA 0.259 4.609 4.350 -0.000 0.000 0.270 55 E C 0.212 176.591 176.600 -0.368 0.000 1.021 55 E CA -0.350 55.379 56.400 -1.119 0.000 0.887 55 E CB 0.604 29.719 29.700 -0.976 0.000 0.997 55 E HN 0.668 nan 8.360 nan 0.000 0.429 56 L N 4.295 125.457 121.223 -0.102 0.000 2.200 56 L HA 0.138 4.478 4.340 -0.000 0.000 0.200 56 L C 0.227 177.202 176.870 0.175 0.000 1.072 56 L CA 0.486 55.366 54.840 0.068 0.000 0.787 56 L CB 0.246 42.430 42.059 0.208 0.000 0.957 56 L HN 0.684 nan 8.230 nan 0.000 0.459 57 Y N -1.510 118.793 120.300 0.005 0.000 3.129 57 Y HA 0.117 4.667 4.550 -0.000 0.000 0.266 57 Y C 0.610 176.536 175.900 0.043 0.000 2.052 57 Y CA -0.678 57.434 58.100 0.019 0.000 1.035 57 Y CB 0.093 38.578 38.460 0.043 0.000 2.140 57 Y HN -0.163 nan 8.280 nan 0.000 0.420 58 D N -0.084 120.187 120.400 -0.215 0.000 2.123 58 D HA -0.000 4.639 4.640 -0.000 0.000 0.200 58 D C 0.887 177.238 176.300 0.084 0.000 0.976 58 D CA 1.435 55.360 54.000 -0.126 0.000 0.831 58 D CB 0.223 40.930 40.800 -0.154 0.000 0.974 58 D HN 0.216 nan 8.370 nan 0.000 0.469 59 R N -0.172 120.440 120.500 0.187 0.000 2.629 59 R HA 0.341 4.681 4.340 -0.000 0.000 0.408 59 R C -0.273 176.169 176.300 0.237 0.000 1.057 59 R CA -0.159 56.055 56.100 0.190 0.000 1.119 59 R CB 0.726 31.123 30.300 0.162 0.000 1.403 59 R HN 0.154 nan 8.270 nan 0.000 0.576 60 L N -0.391 120.992 121.223 0.268 0.000 2.354 60 L HA 0.777 5.117 4.340 -0.000 0.000 0.269 60 L C 0.349 177.396 176.870 0.295 0.000 1.005 60 L CA -1.135 53.879 54.840 0.289 0.000 0.819 60 L CB 2.305 44.530 42.059 0.277 0.000 1.311 60 L HN 0.026 nan 8.230 nan 0.000 0.423 61 G N 0.838 109.854 108.800 0.360 0.000 2.569 61 G HA2 0.702 4.662 3.960 -0.000 0.000 0.300 61 G HA3 0.702 4.662 3.960 -0.000 0.000 0.300 61 G C -2.136 172.966 174.900 0.336 0.000 1.269 61 G CA -0.345 44.936 45.100 0.301 0.000 0.959 61 G HN 0.361 nan 8.290 nan 0.000 0.478 62 F N 0.707 120.652 119.950 -0.010 0.000 2.569 62 F HA 0.793 5.320 4.527 -0.000 0.000 0.312 62 F C -0.496 175.318 175.800 0.022 0.000 1.109 62 F CA -0.978 57.061 58.000 0.064 0.000 0.919 62 F CB 2.097 41.133 39.000 0.061 0.000 1.211 62 F HN 0.824 nan 8.300 nan 0.000 0.446 63 A N 3.958 126.491 122.820 -0.479 0.000 2.486 63 A HA 1.003 5.323 4.320 -0.000 0.000 0.300 63 A C -1.740 175.417 177.584 -0.712 0.000 1.048 63 A CA -0.069 51.780 52.037 -0.314 0.000 0.696 63 A CB 1.342 20.425 19.000 0.138 0.000 1.278 63 A HN 1.817 nan 8.150 nan 0.000 0.405 64 A N 0.368 122.836 122.820 -0.587 0.000 2.602 64 A HA 0.930 5.250 4.320 -0.000 0.000 0.290 64 A C -0.741 176.379 177.584 -0.773 0.000 1.114 64 A CA -0.032 51.597 52.037 -0.680 0.000 0.683 64 A CB 1.144 19.737 19.000 -0.680 0.000 1.281 64 A HN 2.358 nan 8.150 nan 0.000 0.416 65 V N -2.512 117.043 119.914 -0.599 0.000 3.114 65 V HA 1.029 5.149 4.120 -0.000 0.000 0.308 65 V C 0.285 176.302 176.094 -0.128 0.000 1.168 65 V CA 0.189 62.261 62.300 -0.380 0.000 1.015 65 V CB 0.880 32.609 31.823 -0.156 0.000 1.050 65 V HN 2.894 nan 8.190 nan 0.000 0.433 66 G N 1.423 110.270 108.800 0.079 0.000 2.295 66 G HA2 -0.007 3.953 3.960 -0.000 0.000 0.195 66 G HA3 -0.007 3.953 3.960 -0.000 0.000 0.195 66 G C -0.695 174.406 174.900 0.336 0.000 1.269 66 G CA -0.207 45.010 45.100 0.194 0.000 1.170 66 G HN 1.167 nan 8.290 nan 0.000 0.511 67 K N 0.277 120.826 120.400 0.248 0.000 2.339 67 K HA 0.445 4.765 4.320 -0.000 0.000 0.286 67 K C 1.177 177.819 176.600 0.069 0.000 1.050 67 K CA -0.265 56.106 56.287 0.140 0.000 0.956 67 K CB 0.435 32.933 32.500 -0.003 0.000 0.990 67 K HN 0.564 nan 8.250 nan 0.000 0.475 68 Y N 5.716 125.908 120.300 -0.181 0.000 2.006 68 Y HA -0.417 4.133 4.550 -0.000 0.000 0.266 68 Y C 1.934 177.342 175.900 -0.820 0.000 1.133 68 Y CA 2.720 60.362 58.100 -0.763 0.000 1.098 68 Y CB -0.362 37.888 38.460 -0.350 0.000 0.969 68 Y HN 0.906 nan 8.280 nan 0.000 0.482 69 N N 0.574 119.012 118.700 -0.437 0.000 2.133 69 N HA -0.267 4.473 4.740 -0.000 0.000 0.193 69 N C 1.362 176.577 175.510 -0.492 0.000 1.012 69 N CA 2.285 55.066 53.050 -0.448 0.000 0.871 69 N CB -0.824 37.560 38.487 -0.172 0.000 1.011 69 N HN 0.684 nan 8.380 nan 0.000 0.435 70 E N 0.510 120.404 120.200 -0.510 0.000 2.016 70 E HA -0.114 4.236 4.350 -0.000 0.000 0.190 70 E C 2.039 178.430 176.600 -0.349 0.000 0.985 70 E CA 1.258 57.256 56.400 -0.670 0.000 0.802 70 E CB -0.509 28.547 29.700 -1.074 0.000 0.762 70 E HN 0.612 nan 8.360 nan 0.000 0.448 71 F N 2.192 122.041 119.950 -0.169 0.000 2.365 71 F HA 0.010 4.537 4.527 -0.000 0.000 0.300 71 F C 2.034 177.843 175.800 0.014 0.000 1.090 71 F CA 1.066 59.082 58.000 0.027 0.000 1.408 71 F CB -0.437 38.614 39.000 0.084 0.000 1.060 71 F HN -0.082 nan 8.300 nan 0.000 0.534 72 E N 1.433 121.250 120.200 -0.638 0.000 2.047 72 E HA -0.200 4.150 4.350 -0.000 0.000 0.191 72 E C 1.814 178.270 176.600 -0.240 0.000 0.987 72 E CA 1.872 57.935 56.400 -0.562 0.000 0.799 72 E CB -0.560 28.485 29.700 -1.092 0.000 0.752 72 E HN 0.329 nan 8.360 nan 0.000 0.449 73 N N 0.361 118.950 118.700 -0.185 0.000 2.036 73 N HA -0.179 4.561 4.740 -0.000 0.000 0.195 73 N C 1.891 177.442 175.510 0.068 0.000 1.037 73 N CA 1.606 54.638 53.050 -0.030 0.000 0.855 73 N CB -0.521 38.005 38.487 0.065 0.000 1.033 73 N HN 0.233 nan 8.380 nan 0.000 0.423 74 L N 0.483 121.823 121.223 0.195 0.000 2.079 74 L HA -0.129 4.211 4.340 -0.000 0.000 0.210 74 L C 2.635 179.651 176.870 0.243 0.000 1.081 74 L CA 0.944 55.993 54.840 0.348 0.000 0.752 74 L CB -0.313 42.028 42.059 0.470 0.000 0.896 74 L HN 0.193 nan 8.230 nan 0.000 0.433 75 R N 0.555 121.008 120.500 -0.078 0.000 2.080 75 R HA -0.155 4.185 4.340 -0.000 0.000 0.236 75 R C 2.459 178.578 176.300 -0.302 0.000 1.137 75 R CA 1.626 57.332 56.100 -0.657 0.000 0.943 75 R CB -0.178 29.697 30.300 -0.708 0.000 0.846 75 R HN 0.369 nan 8.270 nan 0.000 0.431 76 R N -0.078 120.325 120.500 -0.161 0.000 2.080 76 R HA -0.102 4.238 4.340 -0.000 0.000 0.236 76 R C 2.352 178.624 176.300 -0.047 0.000 1.137 76 R CA 1.404 57.446 56.100 -0.097 0.000 0.943 76 R CB -0.699 29.560 30.300 -0.070 0.000 0.846 76 R HN 0.248 nan 8.270 nan 0.000 0.431 77 A N 1.134 123.952 122.820 -0.004 0.000 2.009 77 A HA -0.189 4.131 4.320 -0.000 0.000 0.222 77 A C 2.386 179.950 177.584 -0.033 0.000 1.175 77 A CA 2.121 54.159 52.037 0.002 0.000 0.651 77 A CB -1.174 17.850 19.000 0.040 0.000 0.815 77 A HN 0.535 nan 8.150 nan 0.000 0.459 78 G N -0.055 108.736 108.800 -0.015 0.000 2.404 78 G HA2 -0.066 3.894 3.960 -0.000 0.000 0.214 78 G HA3 -0.066 3.894 3.960 -0.000 0.000 0.214 78 G C 1.414 176.318 174.900 0.006 0.000 1.189 78 G CA 0.893 45.971 45.100 -0.037 0.000 0.789 78 G HN 0.359 nan 8.290 nan 0.000 0.533 79 I N 1.193 121.752 120.570 -0.018 0.000 2.113 79 I HA -0.202 3.968 4.170 -0.000 0.000 0.242 79 I C 2.941 179.068 176.117 0.018 0.000 1.057 79 I CA 1.006 62.307 61.300 0.002 0.000 1.314 79 I CB -1.491 36.484 38.000 -0.042 0.000 1.022 79 I HN 0.030 nan 8.210 nan 0.000 0.408 80 V N 0.623 120.538 119.914 0.002 0.000 2.220 80 V HA -0.338 3.782 4.120 -0.000 0.000 0.246 80 V C 2.620 178.720 176.094 0.010 0.000 1.049 80 V CA 2.427 64.728 62.300 0.003 0.000 1.003 80 V CB -1.089 30.734 31.823 0.001 0.000 0.634 80 V HN 0.437 nan 8.190 nan 0.000 0.444 81 H N 0.531 119.550 119.070 -0.085 0.000 2.357 81 H HA -0.224 4.332 4.556 -0.000 0.000 0.296 81 H C 2.108 177.367 175.328 -0.116 0.000 1.108 81 H CA 2.280 58.266 56.048 -0.104 0.000 1.273 81 H CB -0.372 29.294 29.762 -0.159 0.000 1.367 81 H HN 0.393 nan 8.280 nan 0.000 0.498 82 A N 0.346 123.092 122.820 -0.124 0.000 1.858 82 A HA -0.203 4.117 4.320 -0.000 0.000 0.216 82 A C 2.266 179.634 177.584 -0.360 0.000 1.190 82 A CA 1.867 53.716 52.037 -0.313 0.000 0.617 82 A CB -0.671 18.195 19.000 -0.222 0.000 0.827 82 A HN 0.539 nan 8.150 nan 0.000 0.443 83 D N -0.790 119.561 120.400 -0.082 0.000 2.116 83 D HA -0.160 4.480 4.640 -0.000 0.000 0.193 83 D C 1.973 178.280 176.300 0.011 0.000 0.998 83 D CA 1.222 55.265 54.000 0.073 0.000 0.836 83 D CB -0.295 40.557 40.800 0.087 0.000 0.951 83 D HN 0.204 nan 8.370 nan 0.000 0.449 84 M N 0.334 119.900 119.600 -0.057 0.000 2.082 84 M HA -0.163 4.317 4.480 -0.000 0.000 0.258 84 M C 2.213 178.489 176.300 -0.039 0.000 1.069 84 M CA 1.440 56.717 55.300 -0.039 0.000 1.102 84 M CB -0.690 31.855 32.600 -0.092 0.000 1.336 84 M HN -0.021 nan 8.290 nan 0.000 0.404 85 R N -0.998 119.414 120.500 -0.147 0.000 2.081 85 R HA -0.111 4.229 4.340 -0.000 0.000 0.235 85 R C 2.290 178.628 176.300 0.064 0.000 1.131 85 R CA 1.457 57.534 56.100 -0.038 0.000 0.960 85 R CB -0.829 29.361 30.300 -0.184 0.000 0.856 85 R HN 0.554 nan 8.270 nan 0.000 0.436 86 G N -0.125 108.657 108.800 -0.030 0.000 2.446 86 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.217 86 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.217 86 G C 1.203 176.198 174.900 0.159 0.000 1.168 86 G CA 0.789 45.951 45.100 0.103 0.000 0.771 86 G HN 0.319 nan 8.290 nan 0.000 0.551 87 Y N 2.093 122.402 120.300 0.014 0.000 2.114 87 Y HA -0.136 4.414 4.550 0.000 0.000 0.284 87 Y C 3.144 178.998 175.900 -0.076 0.000 1.143 87 Y CA 1.805 59.895 58.100 -0.016 0.000 1.135 87 Y CB -0.440 38.002 38.460 -0.031 0.000 0.980 87 Y HN 0.225 nan 8.280 nan 0.000 0.499 88 S N -0.851 114.759 115.700 -0.150 0.000 2.419 88 S HA -0.133 4.337 4.470 -0.000 0.000 0.233 88 S C 0.645 174.881 174.600 -0.608 0.000 1.016 88 S CA 1.606 59.533 58.200 -0.456 0.000 0.974 88 S CB -0.291 62.576 63.200 -0.555 0.000 0.786 88 S HN 0.548 nan 8.310 nan 0.000 0.492 89 Y N -0.101 120.141 120.300 -0.096 0.000 2.797 89 Y HA 0.516 5.066 4.550 -0.000 0.000 0.120 89 Y C -0.067 175.799 175.900 -0.056 0.000 0.876 89 Y CA -0.884 57.170 58.100 -0.076 0.000 1.835 89 Y CB 0.333 38.756 38.460 -0.061 0.000 1.190 89 Y HN -0.015 nan 8.280 nan 0.000 0.295 90 D N -1.240 119.279 120.400 0.198 0.000 2.753 90 D HA 0.316 4.956 4.640 -0.000 0.000 0.224 90 D C 0.056 176.438 176.300 0.136 0.000 1.213 90 D CA -0.540 53.529 54.000 0.116 0.000 0.833 90 D CB 1.643 42.493 40.800 0.083 0.000 1.607 90 D HN 0.199 nan 8.370 nan 0.000 0.463 91 R N 1.214 121.817 120.500 0.171 0.000 2.170 91 R HA -0.120 4.220 4.340 -0.000 0.000 0.242 91 R C 1.483 177.921 176.300 0.230 0.000 1.145 91 R CA 1.111 57.383 56.100 0.287 0.000 0.984 91 R CB -0.005 30.450 30.300 0.259 0.000 0.869 91 R HN 0.277 nan 8.270 nan 0.000 0.455 92 R N 0.419 120.998 120.500 0.132 0.000 2.316 92 R HA -0.035 4.305 4.340 -0.000 0.000 0.202 92 R C 0.940 177.269 176.300 0.048 0.000 1.029 92 R CA 0.794 56.949 56.100 0.092 0.000 1.018 92 R CB 0.175 30.512 30.300 0.061 0.000 0.888 92 R HN 0.269 nan 8.270 nan 0.000 0.471 93 D N -0.218 120.196 120.400 0.023 0.000 2.339 93 D HA -0.001 4.639 4.640 -0.000 0.000 0.217 93 D C -0.253 175.995 176.300 -0.087 0.000 1.050 93 D CA 0.359 54.324 54.000 -0.058 0.000 0.856 93 D CB 0.581 41.302 40.800 -0.132 0.000 0.922 93 D HN -0.037 nan 8.370 nan 0.000 0.518 94 V N 2.312 122.186 119.914 -0.067 0.000 2.439 94 V HA 0.123 4.243 4.120 -0.000 0.000 0.271 94 V C 0.760 176.824 176.094 -0.050 0.000 1.040 94 V CA 0.139 62.344 62.300 -0.158 0.000 1.002 94 V CB 0.865 32.425 31.823 -0.438 0.000 1.000 94 V HN 0.142 nan 8.190 nan 0.000 0.477 95 T N 1.441 115.962 114.554 -0.055 0.000 2.907 95 T HA 0.567 4.917 4.350 -0.000 0.000 0.292 95 T C 1.198 175.903 174.700 0.008 0.000 1.043 95 T CA -0.022 62.080 62.100 0.003 0.000 1.003 95 T CB 1.903 70.766 68.868 -0.008 0.000 1.084 95 T HN 0.588 nan 8.240 nan 0.000 0.483 96 G N 1.369 110.208 108.800 0.065 0.000 2.446 96 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.217 96 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.217 96 G C 1.447 176.237 174.900 -0.183 0.000 1.168 96 G CA 1.023 46.157 45.100 0.057 0.000 0.771 96 G HN 0.890 nan 8.290 nan 0.000 0.551 97 R N 0.808 121.193 120.500 -0.192 0.000 2.119 97 R HA -0.126 4.214 4.340 -0.000 0.000 0.246 97 R C 2.639 178.778 176.300 -0.269 0.000 1.146 97 R CA 2.307 58.184 56.100 -0.372 0.000 0.962 97 R CB -0.651 29.605 30.300 -0.073 0.000 0.863 97 R HN 0.312 nan 8.270 nan 0.000 0.442 98 S N 0.293 115.913 115.700 -0.134 0.000 2.343 98 S HA -0.112 4.358 4.470 -0.000 0.000 0.219 98 S C 1.770 176.322 174.600 -0.079 0.000 1.033 98 S CA 1.500 59.655 58.200 -0.076 0.000 1.014 98 S CB -0.349 62.830 63.200 -0.035 0.000 0.915 98 S HN 0.204 nan 8.310 nan 0.000 0.435 99 L N 1.685 122.873 121.223 -0.058 0.000 2.079 99 L HA -0.094 4.246 4.340 -0.000 0.000 0.210 99 L C 2.585 179.414 176.870 -0.068 0.000 1.081 99 L CA 1.536 56.327 54.840 -0.082 0.000 0.752 99 L CB -1.000 41.076 42.059 0.028 0.000 0.896 99 L HN 0.299 nan 8.230 nan 0.000 0.433 100 A N -0.245 122.505 122.820 -0.117 0.000 1.851 100 A HA -0.257 4.063 4.320 -0.000 0.000 0.216 100 A C 2.246 179.785 177.584 -0.075 0.000 1.195 100 A CA 2.076 54.036 52.037 -0.129 0.000 0.622 100 A CB -0.772 17.820 19.000 -0.679 0.000 0.831 100 A HN 0.481 nan 8.150 nan 0.000 0.444 101 N N 0.240 118.849 118.700 -0.151 0.000 2.061 101 N HA -0.198 4.542 4.740 -0.000 0.000 0.193 101 N C 1.985 177.443 175.510 -0.087 0.000 1.030 101 N CA 1.666 54.661 53.050 -0.092 0.000 0.856 101 N CB -0.563 37.870 38.487 -0.090 0.000 1.023 101 N HN 0.485 nan 8.380 nan 0.000 0.424 102 A N 0.762 123.487 122.820 -0.159 0.000 1.859 102 A HA -0.210 4.110 4.320 -0.000 0.000 0.217 102 A C 2.089 179.565 177.584 -0.181 0.000 1.198 102 A CA 1.472 53.341 52.037 -0.281 0.000 0.629 102 A CB -1.374 17.280 19.000 -0.576 0.000 0.830 102 A HN 0.430 nan 8.150 nan 0.000 0.446 103 Y N -0.274 119.974 120.300 -0.087 0.000 2.114 103 Y HA -0.235 4.315 4.550 -0.000 0.000 0.282 103 Y C 3.005 178.888 175.900 -0.027 0.000 1.165 103 Y CA 0.999 59.084 58.100 -0.025 0.000 1.148 103 Y CB -0.339 38.139 38.460 0.030 0.000 0.972 103 Y HN 0.392 nan 8.280 nan 0.000 0.504 104 A N -0.147 122.749 122.820 0.126 0.000 1.917 104 A HA -0.331 3.989 4.320 -0.000 0.000 0.219 104 A C 2.137 179.732 177.584 0.019 0.000 1.182 104 A CA 2.133 54.197 52.037 0.045 0.000 0.633 104 A CB -0.872 18.134 19.000 0.010 0.000 0.819 104 A HN 0.574 nan 8.150 nan 0.000 0.448 105 Q N -1.015 118.783 119.800 -0.003 0.000 2.079 105 Q HA -0.144 4.196 4.340 -0.000 0.000 0.200 105 Q C 2.111 178.107 176.000 -0.007 0.000 0.974 105 Q CA 2.006 57.799 55.803 -0.017 0.000 0.840 105 Q CB -0.220 28.491 28.738 -0.045 0.000 0.898 105 Q HN 0.678 nan 8.270 nan 0.000 0.430 106 T N 1.563 116.116 114.554 -0.001 0.000 2.674 106 T HA -0.142 4.208 4.350 -0.000 0.000 0.265 106 T C 1.889 176.599 174.700 0.017 0.000 1.039 106 T CA 1.193 63.294 62.100 0.002 0.000 1.150 106 T CB -0.333 68.552 68.868 0.028 0.000 0.864 106 T HN 0.226 nan 8.240 nan 0.000 0.427 107 L N 0.787 122.051 121.223 0.069 0.000 2.079 107 L HA -0.052 4.288 4.340 -0.000 0.000 0.210 107 L C 3.009 179.930 176.870 0.085 0.000 1.081 107 L CA 1.344 56.231 54.840 0.079 0.000 0.752 107 L CB -0.979 41.143 42.059 0.105 0.000 0.896 107 L HN 0.406 nan 8.230 nan 0.000 0.433 108 G N -0.990 107.840 108.800 0.049 0.000 2.440 108 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.218 108 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.218 108 G C 1.558 176.521 174.900 0.105 0.000 1.154 108 G CA 1.352 46.489 45.100 0.060 0.000 0.767 108 G HN 0.308 nan 8.290 nan 0.000 0.552 109 T N 1.317 115.901 114.554 0.050 0.000 2.770 109 T HA 0.017 4.367 4.350 -0.000 0.000 0.263 109 T C 2.416 177.130 174.700 0.022 0.000 1.039 109 T CA 0.851 62.968 62.100 0.029 0.000 1.142 109 T CB -0.146 68.718 68.868 -0.006 0.000 0.868 109 T HN 0.250 nan 8.240 nan 0.000 0.435 110 I N 0.505 121.066 120.570 -0.016 0.000 2.194 110 I HA -0.186 3.984 4.170 -0.000 0.000 0.246 110 I C 2.174 178.308 176.117 0.029 0.000 1.093 110 I CA 1.492 62.742 61.300 -0.083 0.000 1.355 110 I CB -0.466 37.367 38.000 -0.280 0.000 1.046 110 I HN 0.130 nan 8.210 nan 0.000 0.413 111 F N 1.721 121.665 119.950 -0.011 0.000 2.126 111 F HA -0.247 4.280 4.527 -0.000 0.000 0.299 111 F C 2.574 178.396 175.800 0.036 0.000 1.096 111 F CA 2.092 60.123 58.000 0.051 0.000 1.255 111 F CB -0.460 38.589 39.000 0.082 0.000 0.997 111 F HN -0.052 nan 8.300 nan 0.000 0.479 112 T N -0.712 113.908 114.554 0.109 0.000 2.896 112 T HA -0.093 4.257 4.350 -0.000 0.000 0.263 112 T C 1.611 176.286 174.700 -0.042 0.000 1.050 112 T CA 1.753 63.867 62.100 0.023 0.000 1.140 112 T CB -0.086 68.832 68.868 0.084 0.000 0.877 112 T HN 0.306 nan 8.240 nan 0.000 0.457 113 E N -0.017 120.163 120.200 -0.033 0.000 2.256 113 E HA 0.168 4.518 4.350 -0.000 0.000 0.198 113 E C 0.800 177.370 176.600 -0.050 0.000 0.908 113 E CA -0.202 56.175 56.400 -0.039 0.000 0.915 113 E CB 0.188 29.874 29.700 -0.024 0.000 0.890 113 E HN 0.166 nan 8.360 nan 0.000 0.484 114 Q N 1.860 121.627 119.800 -0.055 0.000 2.369 114 Q HA -0.055 4.285 4.340 -0.000 0.000 0.295 114 Q C -1.612 174.362 176.000 -0.043 0.000 1.075 114 Q CA -0.394 55.382 55.803 -0.045 0.000 0.941 114 Q CB 0.555 29.261 28.738 -0.054 0.000 1.260 114 Q HN -0.040 nan 8.270 nan 0.000 0.417 115 P HA -0.171 nan 4.420 nan 0.000 0.215 115 P C -0.528 176.757 177.300 -0.026 0.000 1.157 115 P CA 1.487 64.574 63.100 -0.022 0.000 0.868 115 P CB 0.247 31.945 31.700 -0.003 0.000 0.788 116 K N 0.640 121.046 120.400 0.010 0.000 2.292 116 K HA 0.352 4.672 4.320 -0.000 0.000 0.257 116 K C -2.469 174.173 176.600 0.070 0.000 0.940 116 K CA -2.731 53.569 56.287 0.022 0.000 0.811 116 K CB 2.056 34.584 32.500 0.048 0.000 1.120 116 K HN -0.119 nan 8.250 nan 0.000 0.428 117 P HA -0.051 nan 4.420 nan 0.000 0.271 117 P C -0.933 176.576 177.300 0.348 0.000 1.233 117 P CA -0.166 63.025 63.100 0.151 0.000 0.789 117 P CB 0.374 32.138 31.700 0.107 0.000 0.951 118 Y N 0.451 120.872 120.300 0.202 0.000 2.404 118 Y HA 0.104 4.654 4.550 -0.000 0.000 0.344 118 Y C 1.173 177.186 175.900 0.187 0.000 0.995 118 Y CA -0.411 57.794 58.100 0.174 0.000 1.201 118 Y CB 0.039 38.609 38.460 0.183 0.000 1.151 118 Y HN 0.361 nan 8.280 nan 0.000 0.517 119 E N 3.542 123.850 120.200 0.179 0.000 2.222 119 E HA 0.266 4.616 4.350 -0.000 0.000 0.312 119 E C -0.868 175.821 176.600 0.148 0.000 1.263 119 E CA -0.069 56.398 56.400 0.112 0.000 1.356 119 E CB 0.053 29.783 29.700 0.049 0.000 1.180 119 E HN 0.201 nan 8.360 nan 0.000 0.494 120 V N 1.182 121.233 119.914 0.229 0.000 3.007 120 V HA 0.403 4.523 4.120 -0.000 0.000 0.311 120 V C -0.485 175.715 176.094 0.177 0.000 1.120 120 V CA -0.930 61.498 62.300 0.213 0.000 0.980 120 V CB 2.535 34.519 31.823 0.269 0.000 1.033 120 V HN 0.345 nan 8.190 nan 0.000 0.429 121 E N 1.945 122.180 120.200 0.058 0.000 2.278 121 E HA 0.695 5.045 4.350 -0.000 0.000 0.272 121 E C -1.851 174.666 176.600 -0.138 0.000 0.890 121 E CA -0.444 55.953 56.400 -0.005 0.000 0.770 121 E CB 1.992 31.697 29.700 0.007 0.000 1.212 121 E HN 0.628 nan 8.360 nan 0.000 0.415 122 I N 2.675 123.136 120.570 -0.181 0.000 2.646 122 I HA 0.467 4.637 4.170 -0.000 0.000 0.299 122 I C -0.824 175.129 176.117 -0.274 0.000 1.036 122 I CA -1.107 59.978 61.300 -0.358 0.000 1.074 122 I CB 2.014 39.722 38.000 -0.488 0.000 1.258 122 I HN 0.536 nan 8.210 nan 0.000 0.430 123 C N 6.025 125.125 119.300 -0.333 0.000 2.364 123 C HA 0.697 5.157 4.460 -0.000 0.000 0.324 123 C C -0.572 174.402 174.990 -0.028 0.000 1.234 123 C CA -0.287 58.660 59.018 -0.117 0.000 1.417 123 C CB 0.716 28.427 27.740 -0.048 0.000 2.101 123 C HN 0.529 nan 8.230 nan 0.000 0.466 124 V N 5.903 125.898 119.914 0.135 0.000 2.370 124 V HA 0.748 4.868 4.120 -0.000 0.000 0.283 124 V C 0.511 176.804 176.094 0.331 0.000 1.023 124 V CA -0.092 62.370 62.300 0.269 0.000 0.857 124 V CB 1.354 33.352 31.823 0.291 0.000 0.985 124 V HN 1.089 nan 8.190 nan 0.000 0.443 125 A N 4.420 127.469 122.820 0.382 0.000 2.318 125 A HA 0.801 5.121 4.320 -0.000 0.000 0.317 125 A C -0.445 177.340 177.584 0.334 0.000 1.159 125 A CA -0.558 51.691 52.037 0.353 0.000 0.799 125 A CB 1.158 20.420 19.000 0.436 0.000 1.194 125 A HN 0.847 nan 8.150 nan 0.000 0.479 126 E N 1.230 121.587 120.200 0.262 0.000 2.263 126 E HA 0.677 5.027 4.350 -0.000 0.000 0.264 126 E C -1.832 174.867 176.600 0.166 0.000 0.923 126 E CA -0.691 55.843 56.400 0.224 0.000 0.802 126 E CB 2.180 32.012 29.700 0.221 0.000 1.228 126 E HN 0.674 nan 8.360 nan 0.000 0.417 127 V N 3.354 123.354 119.914 0.144 0.000 2.655 127 V HA 0.554 4.674 4.120 -0.000 0.000 0.301 127 V C 0.084 176.226 176.094 0.079 0.000 1.082 127 V CA 0.069 62.426 62.300 0.095 0.000 0.899 127 V CB 1.194 33.069 31.823 0.087 0.000 1.014 127 V HN 0.868 nan 8.190 nan 0.000 0.429 128 G N 5.446 114.280 108.800 0.057 0.000 2.905 128 G HA2 0.044 4.004 3.960 -0.000 0.000 0.233 128 G HA3 0.044 4.004 3.960 -0.000 0.000 0.233 128 G C 0.081 175.008 174.900 0.046 0.000 1.243 128 G CA -0.025 45.104 45.100 0.048 0.000 0.856 128 G HN 0.956 nan 8.290 nan 0.000 0.594 129 R N -0.536 119.990 120.500 0.043 0.000 2.738 129 R HA 0.200 4.540 4.340 -0.000 0.000 0.268 129 R C 1.904 178.220 176.300 0.027 0.000 1.062 129 R CA -0.056 56.068 56.100 0.040 0.000 1.158 129 R CB 0.521 30.844 30.300 0.038 0.000 1.046 129 R HN 0.303 nan 8.270 nan 0.000 0.493 130 V N 1.576 121.505 119.914 0.025 0.000 2.242 130 V HA -0.370 3.750 4.120 -0.000 0.000 0.257 130 V C 1.990 178.091 176.094 0.011 0.000 1.073 130 V CA 2.413 64.723 62.300 0.016 0.000 1.058 130 V CB -1.333 30.499 31.823 0.016 0.000 0.664 130 V HN 1.068 nan 8.190 nan 0.000 0.451 131 G N -1.320 107.487 108.800 0.013 0.000 2.456 131 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.213 131 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.213 131 G C 0.931 175.836 174.900 0.009 0.000 1.215 131 G CA 0.762 45.868 45.100 0.010 0.000 0.805 131 G HN 0.583 nan 8.290 nan 0.000 0.537 132 S N 1.883 117.590 115.700 0.013 0.000 2.952 132 S HA -0.010 4.460 4.470 -0.000 0.000 0.351 132 S C -0.650 173.956 174.600 0.009 0.000 1.211 132 S CA 0.191 58.398 58.200 0.013 0.000 1.002 132 S CB 0.817 64.028 63.200 0.019 0.000 0.702 132 S HN 0.278 nan 8.310 nan 0.000 0.495 133 P HA 0.091 nan 4.420 nan 0.000 0.249 133 P C -0.047 177.258 177.300 0.007 0.000 1.229 133 P CA -0.084 63.019 63.100 0.005 0.000 0.788 133 P CB 0.122 31.825 31.700 0.005 0.000 1.072 134 K N 2.068 122.474 120.400 0.011 0.000 2.489 134 K HA 0.258 4.578 4.320 -0.000 0.000 0.278 134 K C -0.164 176.444 176.600 0.014 0.000 1.000 134 K CA -0.007 56.289 56.287 0.015 0.000 1.012 134 K CB -0.206 32.307 32.500 0.021 0.000 0.903 134 K HN 0.008 nan 8.250 nan 0.000 0.485 135 A N 6.538 129.368 122.820 0.017 0.000 2.354 135 A HA 0.423 4.743 4.320 -0.000 0.000 0.269 135 A C -2.083 175.514 177.584 0.022 0.000 1.109 135 A CA -1.435 50.614 52.037 0.019 0.000 0.800 135 A CB -0.363 18.657 19.000 0.032 0.000 1.045 135 A HN 0.794 nan 8.150 nan 0.000 0.489 136 P HA 0.064 nan 4.420 nan 0.000 0.269 136 P C -0.687 176.624 177.300 0.019 0.000 1.205 136 P CA 0.290 63.409 63.100 0.032 0.000 0.780 136 P CB 0.485 32.200 31.700 0.026 0.000 0.858 137 Q N 0.602 120.416 119.800 0.023 0.000 2.423 137 Q HA 0.658 4.998 4.340 -0.000 0.000 0.278 137 Q C -1.802 174.168 176.000 -0.050 0.000 1.097 137 Q CA -0.668 55.106 55.803 -0.049 0.000 0.809 137 Q CB 1.340 30.064 28.738 -0.024 0.000 1.391 137 Q HN 0.227 nan 8.270 nan 0.000 0.428 138 L N 2.493 123.589 121.223 -0.211 0.000 2.354 138 L HA 0.639 4.979 4.340 -0.000 0.000 0.264 138 L C -1.510 175.143 176.870 -0.360 0.000 1.008 138 L CA -0.426 54.323 54.840 -0.151 0.000 0.819 138 L CB 2.058 44.034 42.059 -0.137 0.000 1.339 138 L HN 0.717 nan 8.230 nan 0.000 0.420 139 Y N 0.840 121.136 120.300 -0.007 0.000 2.504 139 Y HA 0.661 5.211 4.550 -0.000 0.000 0.344 139 Y C -0.371 175.508 175.900 -0.035 0.000 1.023 139 Y CA -0.737 57.354 58.100 -0.015 0.000 1.020 139 Y CB 2.290 40.766 38.460 0.026 0.000 1.282 139 Y HN 0.373 nan 8.280 nan 0.000 0.454 140 R N 2.891 123.452 120.500 0.102 0.000 2.561 140 R HA 0.748 5.088 4.340 -0.000 0.000 0.297 140 R C -2.073 174.231 176.300 0.007 0.000 0.969 140 R CA -0.760 55.347 56.100 0.012 0.000 0.879 140 R CB 1.122 31.398 30.300 -0.041 0.000 1.178 140 R HN 0.671 nan 8.270 nan 0.000 0.445 141 I N 2.598 123.150 120.570 -0.031 0.000 2.509 141 I HA 0.332 4.502 4.170 -0.000 0.000 0.293 141 I C 0.321 176.394 176.117 -0.073 0.000 1.020 141 I CA -0.445 60.831 61.300 -0.039 0.000 1.088 141 I CB 2.142 40.136 38.000 -0.010 0.000 1.267 141 I HN 0.612 nan 8.210 nan 0.000 0.430 142 T N 0.840 115.319 114.554 -0.124 0.000 2.952 142 T HA 0.353 4.703 4.350 -0.000 0.000 0.286 142 T C 1.090 175.654 174.700 -0.226 0.000 1.024 142 T CA -0.526 61.462 62.100 -0.186 0.000 1.029 142 T CB 0.723 69.373 68.868 -0.363 0.000 1.094 142 T HN 0.625 nan 8.240 nan 0.000 0.515 143 Y N 0.658 120.943 120.300 -0.025 0.000 2.332 143 Y HA -0.166 4.384 4.550 0.000 0.000 0.283 143 Y C 1.535 177.345 175.900 -0.150 0.000 1.186 143 Y CA 1.568 59.682 58.100 0.023 0.000 1.266 143 Y CB -1.007 37.513 38.460 0.101 0.000 0.973 143 Y HN 0.687 nan 8.280 nan 0.000 0.548 144 D N -0.568 119.309 120.400 -0.872 0.000 2.369 144 D HA 0.167 4.807 4.640 -0.000 0.000 0.211 144 D C 1.474 177.508 176.300 -0.444 0.000 1.077 144 D CA 0.483 53.884 54.000 -1.000 0.000 0.842 144 D CB 0.030 40.084 40.800 -1.244 0.000 0.947 144 D HN 0.517 nan 8.370 nan 0.000 0.509 145 G N -0.004 108.623 108.800 -0.287 0.000 2.270 145 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.224 145 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.224 145 G C -0.283 174.531 174.900 -0.142 0.000 1.079 145 G CA 0.018 45.034 45.100 -0.140 0.000 0.807 145 G HN 0.351 nan 8.290 nan 0.000 0.492 146 S N -0.348 115.243 115.700 -0.181 0.000 2.532 146 S HA 0.866 5.336 4.470 -0.000 0.000 0.301 146 S C 0.254 174.802 174.600 -0.086 0.000 1.083 146 S CA -0.287 57.828 58.200 -0.141 0.000 1.025 146 S CB 1.871 64.956 63.200 -0.192 0.000 1.056 146 S HN 1.155 nan 8.310 nan 0.000 0.494 147 I N -0.364 120.180 120.570 -0.042 0.000 2.769 147 I HA 0.916 5.086 4.170 -0.000 0.000 0.298 147 I C -0.915 175.208 176.117 0.011 0.000 1.128 147 I CA -1.333 59.972 61.300 0.009 0.000 1.031 147 I CB 1.974 40.017 38.000 0.072 0.000 1.235 147 I HN 0.471 nan 8.210 nan 0.000 0.423 148 V N 0.303 120.225 119.914 0.014 0.000 3.078 148 V HA 0.640 4.760 4.120 -0.000 0.000 0.311 148 V C -1.465 174.579 176.094 -0.084 0.000 1.138 148 V CA -0.525 61.751 62.300 -0.041 0.000 1.007 148 V CB 2.123 33.895 31.823 -0.086 0.000 1.045 148 V HN 0.882 nan 8.190 nan 0.000 0.432 149 D N 0.579 120.871 120.400 -0.181 0.000 2.458 149 D HA 0.381 5.021 4.640 -0.000 0.000 0.258 149 D C -0.352 175.740 176.300 -0.347 0.000 1.134 149 D CA -0.215 53.557 54.000 -0.380 0.000 0.915 149 D CB 1.688 42.248 40.800 -0.399 0.000 1.028 149 D HN 0.645 nan 8.370 nan 0.000 0.508 150 E N 0.766 120.763 120.200 -0.338 0.000 2.313 150 E HA 0.118 4.468 4.350 -0.000 0.000 0.276 150 E C 0.650 177.047 176.600 -0.338 0.000 1.031 150 E CA -0.009 56.179 56.400 -0.352 0.000 0.857 150 E CB 1.320 30.805 29.700 -0.359 0.000 1.040 150 E HN 0.288 nan 8.360 nan 0.000 0.408 151 Q N 1.721 121.298 119.800 -0.371 0.000 2.281 151 Q HA 0.101 4.441 4.340 -0.000 0.000 0.215 151 Q C 0.479 176.419 176.000 -0.100 0.000 0.867 151 Q CA 0.215 55.865 55.803 -0.256 0.000 0.940 151 Q CB 0.590 29.166 28.738 -0.270 0.000 1.111 151 Q HN 0.678 nan 8.270 nan 0.000 0.513 152 H N -1.054 117.829 119.070 -0.312 0.000 2.317 152 H HA 0.185 4.740 4.556 -0.000 0.000 0.291 152 H C -0.101 174.940 175.328 -0.478 0.000 0.999 152 H CA 0.029 55.786 56.048 -0.485 0.000 1.336 152 H CB 0.906 30.257 29.762 -0.684 0.000 1.485 152 H HN 0.059 nan 8.280 nan 0.000 0.597 153 F N -0.821 118.945 119.950 -0.307 0.000 2.713 153 F HA 0.640 5.167 4.527 -0.000 0.000 0.311 153 F C -1.969 173.726 175.800 -0.175 0.000 1.141 153 F CA -1.317 56.529 58.000 -0.257 0.000 0.939 153 F CB 1.277 40.095 39.000 -0.303 0.000 1.325 153 F HN -0.281 nan 8.300 nan 0.000 0.453 154 V N 2.216 122.169 119.914 0.064 0.000 2.686 154 V HA 0.708 4.828 4.120 -0.000 0.000 0.306 154 V C -1.044 175.107 176.094 0.095 0.000 1.065 154 V CA -0.766 61.535 62.300 0.003 0.000 0.894 154 V CB 1.830 33.613 31.823 -0.067 0.000 1.004 154 V HN 0.834 nan 8.190 nan 0.000 0.424 155 V N 6.158 126.128 119.914 0.095 0.000 2.680 155 V HA 0.773 4.893 4.120 -0.000 0.000 0.309 155 V C -0.245 175.864 176.094 0.024 0.000 1.052 155 V CA -0.438 61.904 62.300 0.070 0.000 0.908 155 V CB 1.795 33.676 31.823 0.097 0.000 1.001 155 V HN 0.983 nan 8.190 nan 0.000 0.431 156 M N 2.300 121.904 119.600 0.007 0.000 2.562 156 M HA 0.835 5.315 4.480 -0.000 0.000 0.281 156 M C -0.359 175.934 176.300 -0.010 0.000 1.195 156 M CA -0.348 54.948 55.300 -0.006 0.000 0.888 156 M CB 2.214 34.795 32.600 -0.031 0.000 1.731 156 M HN 1.314 nan 8.290 nan 0.000 0.493 157 G N 0.375 109.173 108.800 -0.003 0.000 2.907 157 G HA2 0.451 4.411 3.960 -0.000 0.000 0.686 157 G HA3 0.451 4.411 3.960 -0.000 0.000 0.686 157 G C 0.132 175.036 174.900 0.008 0.000 1.115 157 G CA -0.039 45.059 45.100 -0.002 0.000 0.760 157 G HN 2.653 nan 8.290 nan 0.000 0.620 158 G N 0.473 109.281 108.800 0.013 0.000 2.574 158 G HA2 0.269 4.229 3.960 -0.000 0.000 0.282 158 G HA3 0.269 4.229 3.960 -0.000 0.000 0.282 158 G C 0.753 175.661 174.900 0.014 0.000 1.257 158 G CA 1.187 46.294 45.100 0.013 0.000 0.956 158 G HN 2.778 nan 8.290 nan 0.000 0.560 159 T N -2.071 112.490 114.554 0.012 0.000 2.727 159 T HA 0.549 4.899 4.350 -0.000 0.000 0.298 159 T C 1.517 176.225 174.700 0.012 0.000 0.942 159 T CA 0.808 62.916 62.100 0.012 0.000 0.997 159 T CB 1.155 70.029 68.868 0.009 0.000 0.917 159 T HN 1.595 nan 8.240 nan 0.000 0.487 160 T N 0.850 115.415 114.554 0.017 0.000 2.894 160 T HA -0.002 4.348 4.350 -0.000 0.000 0.258 160 T C 1.487 176.200 174.700 0.022 0.000 1.043 160 T CA 0.389 62.501 62.100 0.021 0.000 1.141 160 T CB -0.452 68.433 68.868 0.028 0.000 0.873 160 T HN 0.654 nan 8.240 nan 0.000 0.449 161 E N 2.362 122.575 120.200 0.021 0.000 2.181 161 E HA -0.203 4.147 4.350 -0.000 0.000 0.225 161 E C -0.343 176.267 176.600 0.016 0.000 1.073 161 E CA 2.211 58.623 56.400 0.020 0.000 0.916 161 E CB -1.260 28.449 29.700 0.016 0.000 0.793 161 E HN 0.533 nan 8.360 nan 0.000 0.472 162 P HA -0.130 nan 4.420 nan 0.000 0.215 162 P C 1.642 178.936 177.300 -0.010 0.000 1.157 162 P CA 1.440 64.540 63.100 -0.001 0.000 0.859 162 P CB -0.154 31.544 31.700 -0.003 0.000 0.786 163 I N 0.054 120.617 120.570 -0.011 0.000 2.286 163 I HA -0.219 3.951 4.170 -0.000 0.000 0.248 163 I C 2.699 178.795 176.117 -0.035 0.000 1.115 163 I CA 1.342 62.624 61.300 -0.029 0.000 1.392 163 I CB -0.967 37.021 38.000 -0.020 0.000 1.065 163 I HN -0.084 nan 8.210 nan 0.000 0.418 164 A N 1.458 124.286 122.820 0.014 0.000 1.851 164 A HA -0.265 4.055 4.320 -0.000 0.000 0.216 164 A C 2.514 180.125 177.584 0.045 0.000 1.195 164 A CA 2.959 55.039 52.037 0.073 0.000 0.622 164 A CB -1.393 17.663 19.000 0.094 0.000 0.831 164 A HN 0.516 nan 8.150 nan 0.000 0.444 165 T N -1.599 112.972 114.554 0.029 0.000 2.746 165 T HA -0.005 4.345 4.350 -0.000 0.000 0.267 165 T C 1.975 176.660 174.700 -0.025 0.000 1.039 165 T CA 1.851 63.963 62.100 0.021 0.000 1.142 165 T CB -0.830 68.048 68.868 0.017 0.000 0.866 165 T HN 0.725 nan 8.240 nan 0.000 0.444 166 A N 1.605 124.395 122.820 -0.050 0.000 1.986 166 A HA -0.044 4.276 4.320 -0.000 0.000 0.220 166 A C 2.455 179.956 177.584 -0.139 0.000 1.171 166 A CA 1.867 53.858 52.037 -0.076 0.000 0.640 166 A CB -0.669 18.287 19.000 -0.073 0.000 0.811 166 A HN 0.472 nan 8.150 nan 0.000 0.451 167 M N -1.912 117.543 119.600 -0.243 0.000 2.325 167 M HA 0.065 4.545 4.480 -0.000 0.000 0.265 167 M C 2.158 178.230 176.300 -0.380 0.000 1.094 167 M CA 1.013 56.004 55.300 -0.515 0.000 1.161 167 M CB -1.032 30.891 32.600 -1.129 0.000 1.358 167 M HN 0.522 nan 8.290 nan 0.000 0.446 168 R N 1.219 121.650 120.500 -0.114 0.000 2.153 168 R HA -0.179 4.161 4.340 -0.000 0.000 0.252 168 R C -0.048 176.320 176.300 0.114 0.000 1.158 168 R CA 1.466 57.671 56.100 0.174 0.000 0.975 168 R CB 0.092 30.487 30.300 0.159 0.000 0.871 168 R HN 0.428 nan 8.270 nan 0.000 0.450 169 E N -1.059 119.159 120.200 0.030 0.000 3.568 169 E HA 0.107 4.457 4.350 -0.000 0.000 0.213 169 E C -0.635 175.959 176.600 -0.010 0.000 1.197 169 E CA -0.177 56.239 56.400 0.026 0.000 1.126 169 E CB 1.446 31.157 29.700 0.018 0.000 1.285 169 E HN 0.113 nan 8.360 nan 0.000 0.418 170 S N 0.787 116.481 115.700 -0.010 0.000 2.284 170 S HA -0.030 4.440 4.470 -0.000 0.000 0.213 170 S C -0.896 173.689 174.600 -0.024 0.000 0.861 170 S CA -0.478 57.698 58.200 -0.041 0.000 1.663 170 S CB -0.029 63.123 63.200 -0.080 0.000 1.253 170 S HN 0.446 nan 8.310 nan 0.000 0.584 171 Y N 2.745 122.978 120.300 -0.112 0.000 2.352 171 Y HA 0.800 5.350 4.550 -0.000 0.000 0.326 171 Y C -0.085 175.769 175.900 -0.076 0.000 1.166 171 Y CA -0.239 57.804 58.100 -0.094 0.000 1.182 171 Y CB 0.907 39.349 38.460 -0.031 0.000 1.216 171 Y HN 0.254 nan 8.280 nan 0.000 0.474 172 R N 2.839 122.736 120.500 -1.005 0.000 2.680 172 R HA 0.700 5.040 4.340 -0.000 0.000 0.269 172 R C -1.210 174.569 176.300 -0.869 0.000 1.026 172 R CA -0.907 54.754 56.100 -0.731 0.000 0.889 172 R CB 1.721 31.817 30.300 -0.340 0.000 1.241 172 R HN 0.843 nan 8.270 nan 0.000 0.463 173 A N 0.765 123.294 122.820 -0.485 0.000 2.386 173 A HA 0.189 4.509 4.320 -0.000 0.000 0.246 173 A C 0.369 177.861 177.584 -0.154 0.000 1.089 173 A CA 0.887 52.768 52.037 -0.260 0.000 0.790 173 A CB 0.010 18.943 19.000 -0.112 0.000 1.042 173 A HN 0.975 nan 8.150 nan 0.000 0.497 174 D N -1.797 118.570 120.400 -0.055 0.000 3.059 174 D HA -0.182 4.458 4.640 -0.000 0.000 0.222 174 D C -0.036 176.269 176.300 0.009 0.000 1.185 174 D CA 1.181 55.176 54.000 -0.008 0.000 0.904 174 D CB -1.462 39.326 40.800 -0.021 0.000 1.122 174 D HN 0.584 nan 8.370 nan 0.000 0.410 175 L N 1.040 122.243 121.223 -0.033 0.000 2.700 175 L HA -0.026 4.314 4.340 -0.000 0.000 0.272 175 L C 0.689 177.598 176.870 0.065 0.000 1.176 175 L CA 0.229 55.042 54.840 -0.044 0.000 0.961 175 L CB 0.106 42.080 42.059 -0.142 0.000 1.249 175 L HN 0.206 nan 8.230 nan 0.000 0.487 176 D N 3.136 123.554 120.400 0.029 0.000 2.461 176 D HA -0.210 4.430 4.640 -0.000 0.000 0.231 176 D C 0.898 177.195 176.300 -0.006 0.000 1.208 176 D CA 0.165 54.197 54.000 0.055 0.000 0.879 176 D CB 0.733 41.536 40.800 0.004 0.000 1.220 176 D HN 0.449 nan 8.370 nan 0.000 0.480 177 L N 2.443 123.685 121.223 0.031 0.000 1.976 177 L HA -0.112 4.228 4.340 -0.000 0.000 0.209 177 L C 2.156 178.902 176.870 -0.206 0.000 1.071 177 L CA 2.305 57.039 54.840 -0.177 0.000 0.746 177 L CB -1.041 41.042 42.059 0.041 0.000 0.890 177 L HN 0.766 nan 8.230 nan 0.000 0.432 178 E N -0.488 119.656 120.200 -0.093 0.000 2.097 178 E HA -0.300 4.050 4.350 -0.000 0.000 0.196 178 E C 1.999 178.537 176.600 -0.102 0.000 1.000 178 E CA 1.483 57.833 56.400 -0.083 0.000 0.804 178 E CB -0.239 29.433 29.700 -0.045 0.000 0.740 178 E HN 0.655 nan 8.360 nan 0.000 0.454 179 A N 1.283 124.044 122.820 -0.099 0.000 1.877 179 A HA -0.119 4.201 4.320 -0.000 0.000 0.216 179 A C 2.450 179.955 177.584 -0.132 0.000 1.186 179 A CA 2.086 54.064 52.037 -0.098 0.000 0.620 179 A CB -0.907 18.044 19.000 -0.083 0.000 0.822 179 A HN 0.439 nan 8.150 nan 0.000 0.443 180 A N -0.537 122.165 122.820 -0.196 0.000 1.908 180 A HA -0.047 4.273 4.320 -0.000 0.000 0.218 180 A C 2.212 179.667 177.584 -0.215 0.000 1.181 180 A CA 1.912 53.804 52.037 -0.242 0.000 0.627 180 A CB -1.026 17.687 19.000 -0.478 0.000 0.818 180 A HN 0.461 nan 8.150 nan 0.000 0.445 181 V N -0.138 119.644 119.914 -0.221 0.000 2.392 181 V HA -0.195 3.925 4.120 -0.000 0.000 0.249 181 V C 2.729 178.760 176.094 -0.106 0.000 1.059 181 V CA 1.937 64.146 62.300 -0.153 0.000 1.051 181 V CB -1.435 30.314 31.823 -0.124 0.000 0.658 181 V HN 0.625 nan 8.190 nan 0.000 0.455 182 G N 0.187 108.927 108.800 -0.100 0.000 2.404 182 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.214 182 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.214 182 G C 1.463 176.315 174.900 -0.080 0.000 1.189 182 G CA 0.729 45.783 45.100 -0.078 0.000 0.789 182 G HN 0.334 nan 8.290 nan 0.000 0.533 183 I N 2.128 122.643 120.570 -0.092 0.000 2.181 183 I HA -0.271 3.899 4.170 -0.000 0.000 0.247 183 I C 3.112 179.168 176.117 -0.102 0.000 1.081 183 I CA 1.599 62.843 61.300 -0.092 0.000 1.340 183 I CB -1.295 36.653 38.000 -0.087 0.000 1.036 183 I HN 0.282 nan 8.210 nan 0.000 0.417 184 A N -0.063 122.697 122.820 -0.100 0.000 1.878 184 A HA -0.075 4.245 4.320 -0.000 0.000 0.213 184 A C 2.506 180.046 177.584 -0.073 0.000 1.192 184 A CA 1.203 53.183 52.037 -0.096 0.000 0.619 184 A CB -1.078 17.869 19.000 -0.088 0.000 0.837 184 A HN 0.221 nan 8.150 nan 0.000 0.446 185 V N 0.942 120.818 119.914 -0.063 0.000 2.688 185 V HA -0.213 3.907 4.120 -0.000 0.000 0.256 185 V C 1.888 177.955 176.094 -0.045 0.000 1.084 185 V CA 2.373 64.646 62.300 -0.046 0.000 1.103 185 V CB -0.814 30.985 31.823 -0.041 0.000 0.688 185 V HN 0.557 nan 8.190 nan 0.000 0.480 186 N N 0.321 118.989 118.700 -0.054 0.000 2.305 186 N HA 0.066 4.806 4.740 -0.000 0.000 0.179 186 N C 1.861 177.339 175.510 -0.054 0.000 1.019 186 N CA 1.338 54.358 53.050 -0.050 0.000 0.869 186 N CB -0.237 38.218 38.487 -0.053 0.000 1.000 186 N HN 0.511 nan 8.380 nan 0.000 0.431 187 A N 1.165 123.942 122.820 -0.073 0.000 2.076 187 A HA -0.053 4.267 4.320 -0.000 0.000 0.220 187 A C 2.273 179.823 177.584 -0.057 0.000 1.160 187 A CA 0.892 52.880 52.037 -0.081 0.000 0.653 187 A CB -0.496 18.427 19.000 -0.129 0.000 0.801 187 A HN 0.189 nan 8.150 nan 0.000 0.455 188 L N -1.554 119.641 121.223 -0.047 0.000 2.102 188 L HA -0.070 4.270 4.340 -0.000 0.000 0.202 188 L C 2.817 179.673 176.870 -0.023 0.000 1.076 188 L CA 0.591 55.413 54.840 -0.030 0.000 0.761 188 L CB -0.433 41.611 42.059 -0.024 0.000 0.921 188 L HN 0.277 nan 8.230 nan 0.000 0.444 189 R N 0.310 120.795 120.500 -0.025 0.000 2.094 189 R HA -0.208 4.132 4.340 -0.000 0.000 0.239 189 R C 1.330 177.619 176.300 -0.018 0.000 1.137 189 R CA 1.083 57.171 56.100 -0.020 0.000 0.943 189 R CB -0.559 29.727 30.300 -0.022 0.000 0.850 189 R HN 0.386 nan 8.270 nan 0.000 0.433 190 Q N 0.490 120.277 119.800 -0.023 0.000 2.513 190 Q HA 0.219 4.559 4.340 -0.000 0.000 0.227 190 Q C -0.869 175.121 176.000 -0.017 0.000 1.257 190 Q CA 0.144 55.935 55.803 -0.020 0.000 0.915 190 Q CB 0.130 28.853 28.738 -0.024 0.000 1.507 190 Q HN 0.481 nan 8.270 nan 0.000 0.543 191 G N 2.222 111.016 108.800 -0.011 0.000 2.594 191 G HA2 0.343 4.303 3.960 -0.000 0.000 0.422 191 G HA3 0.343 4.303 3.960 -0.000 0.000 0.422 191 G C -0.145 174.752 174.900 -0.005 0.000 1.190 191 G CA -0.416 44.679 45.100 -0.007 0.000 1.234 191 G HN 1.038 nan 8.290 nan 0.000 0.584 202 D N 0.226 120.623 120.400 -0.005 0.000 3.100 202 D HA 0.386 5.026 4.640 -0.000 0.000 0.350 202 D C -0.304 175.994 176.300 -0.004 0.000 1.310 202 D CA 0.222 54.219 54.000 -0.004 0.000 0.741 202 D CB 1.218 42.013 40.800 -0.008 0.000 1.248 202 D HN 0.130 nan 8.370 nan 0.000 0.527 203 V N 0.610 120.523 119.914 -0.002 0.000 3.816 203 V HA 0.456 4.576 4.120 -0.000 0.000 0.281 203 V C 1.209 177.304 176.094 0.001 0.000 1.027 203 V CA 0.440 62.739 62.300 -0.002 0.000 1.032 203 V CB 1.066 32.888 31.823 -0.001 0.000 1.226 203 V HN 0.371 nan 8.190 nan 0.000 0.448 204 A N 1.611 124.433 122.820 0.002 0.000 2.305 204 A HA 0.221 4.541 4.320 -0.000 0.000 0.236 204 A C 1.021 178.612 177.584 0.012 0.000 1.392 204 A CA 0.988 53.029 52.037 0.007 0.000 1.205 204 A CB -0.802 18.202 19.000 0.006 0.000 0.881 204 A HN 0.747 nan 8.150 nan 0.000 0.558 205 S N 0.439 116.146 115.700 0.011 0.000 2.912 205 S HA 0.633 5.103 4.470 -0.000 0.000 0.184 205 S C -0.267 174.344 174.600 0.019 0.000 1.390 205 S CA -0.431 57.776 58.200 0.012 0.000 1.088 205 S CB -0.827 62.377 63.200 0.007 0.000 1.284 205 S HN 0.437 nan 8.310 nan 0.000 0.502 206 L N 0.928 122.168 121.223 0.028 0.000 2.357 206 L HA 0.663 5.003 4.340 -0.000 0.000 0.244 206 L C -0.503 176.405 176.870 0.064 0.000 1.115 206 L CA -1.004 53.861 54.840 0.041 0.000 0.919 206 L CB 1.766 43.847 42.059 0.036 0.000 1.532 206 L HN 0.261 nan 8.230 nan 0.000 0.416 207 E N 0.918 121.171 120.200 0.089 0.000 2.235 207 E HA 0.531 4.881 4.350 -0.000 0.000 0.252 207 E C -1.995 174.683 176.600 0.129 0.000 0.886 207 E CA -0.393 56.085 56.400 0.131 0.000 0.767 207 E CB 1.921 31.728 29.700 0.179 0.000 1.205 207 E HN 0.336 nan 8.360 nan 0.000 0.421 208 V N 2.842 122.821 119.914 0.107 0.000 2.495 208 V HA 0.857 4.977 4.120 -0.000 0.000 0.298 208 V C -0.177 175.966 176.094 0.080 0.000 1.031 208 V CA -0.460 61.899 62.300 0.099 0.000 0.871 208 V CB 1.279 33.135 31.823 0.056 0.000 0.988 208 V HN 0.786 nan 8.190 nan 0.000 0.432 209 A N 3.724 126.605 122.820 0.101 0.000 2.569 209 A HA 0.977 5.297 4.320 -0.000 0.000 0.290 209 A C -1.419 176.202 177.584 0.062 0.000 1.136 209 A CA -0.672 51.338 52.037 -0.046 0.000 0.710 209 A CB 2.289 21.165 19.000 -0.207 0.000 1.303 209 A HN 1.045 nan 8.150 nan 0.000 0.413 210 V N 0.036 119.873 119.914 -0.129 0.000 3.114 210 V HA 0.668 4.788 4.120 -0.000 0.000 0.308 210 V C -1.828 174.254 176.094 -0.020 0.000 1.168 210 V CA -0.581 61.783 62.300 0.107 0.000 1.015 210 V CB 2.068 33.991 31.823 0.166 0.000 1.050 210 V HN 0.908 nan 8.190 nan 0.000 0.433 211 L N 4.009 125.349 121.223 0.195 0.000 2.426 211 L HA 0.524 4.864 4.340 -0.000 0.000 0.255 211 L C -0.277 176.641 176.870 0.079 0.000 1.080 211 L CA -0.105 54.839 54.840 0.172 0.000 0.960 211 L CB 0.480 42.737 42.059 0.330 0.000 1.326 211 L HN 0.685 nan 8.230 nan 0.000 0.441 212 D N 1.412 121.836 120.400 0.040 0.000 2.349 212 D HA -0.058 4.582 4.640 -0.000 0.000 0.266 212 D C 1.001 177.300 176.300 -0.002 0.000 1.293 212 D CA 0.392 54.393 54.000 0.001 0.000 0.926 212 D CB 0.947 41.758 40.800 0.018 0.000 1.090 212 D HN 0.571 nan 8.370 nan 0.000 0.502 213 Q N 2.659 122.435 119.800 -0.040 0.000 2.364 213 Q HA -0.155 4.185 4.340 -0.000 0.000 0.207 213 Q C 1.537 177.530 176.000 -0.011 0.000 0.970 213 Q CA 1.054 56.845 55.803 -0.019 0.000 0.888 213 Q CB 0.179 28.890 28.738 -0.045 0.000 0.951 213 Q HN 0.538 nan 8.270 nan 0.000 0.469 214 S N -0.335 115.355 115.700 -0.016 0.000 2.383 214 S HA -0.096 4.374 4.470 -0.000 0.000 0.227 214 S C 0.924 175.528 174.600 0.007 0.000 1.026 214 S CA -0.025 58.172 58.200 -0.005 0.000 0.981 214 S CB -0.111 63.087 63.200 -0.004 0.000 0.818 214 S HN 0.225 nan 8.310 nan 0.000 0.472 215 R N 2.945 123.453 120.500 0.014 0.000 2.698 215 R HA 0.168 4.508 4.340 -0.000 0.000 0.266 215 R C -1.178 175.134 176.300 0.020 0.000 1.026 215 R CA -0.725 55.388 56.100 0.021 0.000 1.102 215 R CB 0.273 30.592 30.300 0.031 0.000 0.978 215 R HN 0.299 nan 8.270 nan 0.000 0.436 216 P HA -0.010 nan 4.420 nan 0.000 0.220 216 P C -0.078 177.233 177.300 0.017 0.000 1.154 216 P CA 1.267 64.377 63.100 0.016 0.000 0.830 216 P CB 0.593 32.300 31.700 0.013 0.000 0.803 217 R N -1.528 118.980 120.500 0.014 0.000 2.242 217 R HA 0.288 4.628 4.340 -0.000 0.000 0.138 217 R C 2.502 178.802 176.300 0.000 0.000 2.004 217 R CA -0.470 55.632 56.100 0.002 0.000 1.618 217 R CB -0.483 29.810 30.300 -0.012 0.000 1.371 217 R HN -0.247 nan 8.270 nan 0.000 0.480 218 R N 1.134 121.633 120.500 -0.002 0.000 2.113 218 R HA -0.139 4.201 4.340 -0.000 0.000 0.244 218 R C 1.595 177.942 176.300 0.078 0.000 1.142 218 R CA 1.756 57.864 56.100 0.013 0.000 0.953 218 R CB -0.822 29.494 30.300 0.027 0.000 0.860 218 R HN 0.606 nan 8.270 nan 0.000 0.438 219 A N -0.724 122.146 122.820 0.083 0.000 4.395 219 A HA -0.290 4.030 4.320 -0.000 0.000 0.264 219 A C 0.559 178.237 177.584 0.157 0.000 0.822 219 A CA 1.615 53.716 52.037 0.106 0.000 1.118 219 A CB -2.146 16.920 19.000 0.111 0.000 1.060 219 A HN 0.359 nan 8.150 nan 0.000 0.780 220 F N 0.773 120.744 119.950 0.035 0.000 2.408 220 F HA 0.678 5.205 4.527 -0.000 0.000 0.344 220 F C 0.492 176.310 175.800 0.029 0.000 1.112 220 F CA -0.336 57.687 58.000 0.038 0.000 1.096 220 F CB 0.731 39.735 39.000 0.006 0.000 1.129 220 F HN 0.354 nan 8.300 nan 0.000 0.486 221 R N 5.889 126.142 120.500 -0.411 0.000 2.584 221 R HA 0.401 4.741 4.340 -0.000 0.000 0.276 221 R C -1.328 174.773 176.300 -0.331 0.000 1.046 221 R CA -0.861 55.127 56.100 -0.188 0.000 0.906 221 R CB 1.737 31.995 30.300 -0.071 0.000 1.215 221 R HN 0.817 nan 8.270 nan 0.000 0.449 222 R N 3.742 124.177 120.500 -0.107 0.000 2.368 222 R HA 0.412 4.752 4.340 -0.000 0.000 0.302 222 R C -0.209 176.083 176.300 -0.013 0.000 1.002 222 R CA -0.476 55.592 56.100 -0.055 0.000 0.929 222 R CB 1.065 31.402 30.300 0.063 0.000 1.073 222 R HN 0.478 nan 8.270 nan 0.000 0.464 223 I N 3.838 124.406 120.570 -0.003 0.000 2.291 223 I HA 0.165 4.335 4.170 -0.000 0.000 0.292 223 I C 1.040 177.175 176.117 0.030 0.000 1.064 223 I CA -0.259 61.049 61.300 0.014 0.000 1.269 223 I CB 1.236 39.243 38.000 0.012 0.000 1.418 223 I HN 0.734 nan 8.210 nan 0.000 0.485 224 A N 5.227 128.066 122.820 0.031 0.000 2.206 224 A HA 0.254 4.574 4.320 -0.000 0.000 0.286 224 A C 1.593 179.196 177.584 0.031 0.000 1.334 224 A CA 0.883 52.941 52.037 0.036 0.000 0.843 224 A CB -0.609 18.410 19.000 0.032 0.000 1.169 224 A HN 0.815 nan 8.150 nan 0.000 0.511 225 G N -2.578 106.239 108.800 0.028 0.000 2.447 225 G HA2 0.076 4.036 3.960 -0.000 0.000 0.211 225 G HA3 0.076 4.036 3.960 -0.000 0.000 0.211 225 G C 1.336 176.245 174.900 0.016 0.000 1.184 225 G CA 1.263 46.376 45.100 0.022 0.000 0.813 225 G HN 0.643 nan 8.290 nan 0.000 0.540 226 T N 1.966 116.529 114.554 0.015 0.000 2.737 226 T HA -0.075 4.275 4.350 -0.000 0.000 0.269 226 T C 2.638 177.344 174.700 0.010 0.000 1.040 226 T CA 1.639 63.746 62.100 0.011 0.000 1.142 226 T CB -0.265 68.610 68.868 0.012 0.000 0.861 226 T HN 0.347 nan 8.240 nan 0.000 0.456 227 A N 0.288 123.115 122.820 0.012 0.000 2.067 227 A HA 0.278 4.598 4.320 -0.000 0.000 0.217 227 A C 2.221 179.808 177.584 0.006 0.000 1.156 227 A CA 0.505 52.548 52.037 0.010 0.000 0.683 227 A CB -0.503 18.504 19.000 0.013 0.000 0.808 227 A HN 0.460 nan 8.150 nan 0.000 0.455 228 L N -0.778 120.449 121.223 0.007 0.000 2.131 228 L HA -0.086 4.254 4.340 -0.000 0.000 0.206 228 L C 2.434 179.303 176.870 -0.001 0.000 1.087 228 L CA 0.838 55.680 54.840 0.003 0.000 0.767 228 L CB -0.288 41.778 42.059 0.010 0.000 0.917 228 L HN 0.349 nan 8.230 nan 0.000 0.441 229 E N 0.373 120.574 120.200 0.001 0.000 2.086 229 E HA -0.307 4.043 4.350 -0.000 0.000 0.200 229 E C 1.644 178.241 176.600 -0.005 0.000 1.012 229 E CA 1.444 57.843 56.400 -0.001 0.000 0.812 229 E CB -0.333 29.368 29.700 0.001 0.000 0.743 229 E HN 0.627 nan 8.360 nan 0.000 0.453 230 Q N -0.182 119.615 119.800 -0.005 0.000 2.265 230 Q HA 0.143 4.483 4.340 -0.000 0.000 0.217 230 Q C 1.335 177.327 176.000 -0.014 0.000 0.916 230 Q CA 0.033 55.831 55.803 -0.008 0.000 0.948 230 Q CB 0.205 28.941 28.738 -0.004 0.000 1.020 230 Q HN 0.225 nan 8.270 nan 0.000 0.462 231 L N -2.038 119.174 121.223 -0.018 0.000 3.195 231 L HA 0.190 4.530 4.340 -0.000 0.000 0.290 231 L C 0.138 176.988 176.870 -0.034 0.000 1.092 231 L CA -0.103 54.720 54.840 -0.029 0.000 1.094 231 L CB 0.961 43.001 42.059 -0.032 0.000 1.743 231 L HN -0.005 nan 8.230 nan 0.000 0.579 232 V N 4.652 124.550 119.914 -0.025 0.000 2.389 232 V HA 0.350 4.470 4.120 -0.000 0.000 0.264 232 V C -1.793 174.287 176.094 -0.024 0.000 1.049 232 V CA -1.457 60.828 62.300 -0.025 0.000 0.932 232 V CB 0.693 32.506 31.823 -0.017 0.000 1.011 232 V HN 0.011 nan 8.190 nan 0.000 0.475 233 P HA 0.406 nan 4.420 nan 0.000 0.274 233 P C -0.373 176.914 177.300 -0.021 0.000 1.246 233 P CA -0.291 62.794 63.100 -0.026 0.000 0.795 233 P CB 1.413 33.094 31.700 -0.031 0.000 1.006 234 A N 0.992 123.801 122.820 -0.019 0.000 2.298 234 A HA 0.511 4.831 4.320 -0.000 0.000 0.302 234 A C 0.497 178.071 177.584 -0.017 0.000 1.177 234 A CA -0.475 51.552 52.037 -0.016 0.000 0.912 234 A CB 0.299 19.291 19.000 -0.013 0.000 1.331 234 A HN 0.676 nan 8.150 nan 0.000 0.504 235 E N 0.000 120.191 120.200 -0.015 0.000 2.725 235 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 235 E CA 0.000 56.391 56.400 -0.015 0.000 0.976 235 E CB 0.000 29.692 29.700 -0.013 0.000 0.812 235 E HN 0.000 nan 8.360 nan 0.000 0.440