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 3cmd_1_B DATA FIRST_RESID -8 DATA SEQUENCE SGLVPGRHMM ITMDDIIREG NPTLREVAKE VSLPLSEEDI SLGKEMLEFL DATA SEQUENCE KNSQDPIKAE ELHLRGGVGL AAPQLDISKR IIAVHVPSXX XXXXXXSLST DATA SEQUENCE VMYNPKILSH SVQDACLGEG EGCLSVDREV PGYVVRHAKI TVSYYDMNGE DATA SEQUENCE KHKIRLKNYE SIVVQHEIDH INGVMFYDHI NDQNPFALKE GVLVIE 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 -8 S HA 0.000 nan 4.470 nan 0.000 0.327 -8 S C 0.000 174.601 174.600 0.001 0.000 1.055 -8 S CA 0.000 58.201 58.200 0.001 0.000 1.107 -8 S CB 0.000 63.200 63.200 0.000 0.000 0.593 -7 G N 2.267 111.068 108.800 0.001 0.000 2.852 -7 G HA2 0.321 4.281 3.960 -0.000 0.000 0.280 -7 G HA3 0.321 4.281 3.960 -0.000 0.000 0.280 -7 G C -0.192 174.708 174.900 -0.000 0.000 0.731 -7 G CA -0.084 45.017 45.100 0.001 0.000 2.037 -7 G HN 0.500 nan 8.290 nan 0.000 0.560 -6 L N 4.351 125.574 121.223 0.000 0.000 2.385 -6 L HA 0.165 4.505 4.340 -0.000 0.000 0.281 -6 L C 0.877 177.746 176.870 -0.001 0.000 1.106 -6 L CA -0.067 54.773 54.840 -0.001 0.000 0.856 -6 L CB 0.593 42.652 42.059 0.000 0.000 1.186 -6 L HN 0.294 nan 8.230 nan 0.000 0.453 -5 V N 6.847 126.758 119.914 -0.005 0.000 2.458 -5 V HA 0.184 4.304 4.120 -0.000 0.000 0.287 -5 V C -1.045 175.046 176.094 -0.005 0.000 1.009 -5 V CA -0.940 61.355 62.300 -0.007 0.000 1.091 -5 V CB -0.014 31.799 31.823 -0.016 0.000 0.960 -5 V HN 0.774 nan 8.190 nan 0.000 0.476 -4 P HA 0.209 nan 4.420 nan 0.000 0.204 -4 P C 0.866 178.168 177.300 0.004 0.000 1.215 -4 P CA 1.077 64.180 63.100 0.005 0.000 0.908 -4 P CB 0.013 31.720 31.700 0.012 0.000 0.738 -3 G N -0.224 108.583 108.800 0.012 0.000 2.525 -3 G HA2 0.502 4.462 3.960 -0.000 0.000 0.287 -3 G HA3 0.502 4.462 3.960 -0.000 0.000 0.287 -3 G C -0.352 174.538 174.900 -0.016 0.000 1.350 -3 G CA -0.358 44.752 45.100 0.015 0.000 1.039 -3 G HN 0.507 nan 8.290 nan 0.000 0.513 -2 R N -0.605 119.887 120.500 -0.013 0.000 2.680 -2 R HA 0.476 4.816 4.340 -0.000 0.000 0.269 -2 R C -1.690 174.597 176.300 -0.022 0.000 1.026 -2 R CA -0.590 55.453 56.100 -0.095 0.000 0.889 -2 R CB 1.367 31.628 30.300 -0.066 0.000 1.241 -2 R HN 1.033 nan 8.270 nan 0.000 0.463 -1 H N 0.327 119.406 119.070 0.014 0.000 2.902 -1 H HA 0.566 5.122 4.556 -0.000 0.000 0.297 -1 H C -0.937 174.401 175.328 0.017 0.000 1.406 -1 H CA -0.923 55.136 56.048 0.017 0.000 1.134 -1 H CB 0.877 30.651 29.762 0.020 0.000 1.833 -1 H HN 0.509 nan 8.280 nan 0.000 0.527 0 M N 0.650 120.428 119.600 0.298 0.000 2.811 0 M HA 0.570 5.050 4.480 -0.000 0.000 0.303 0 M C -0.806 175.633 176.300 0.231 0.000 1.227 0 M CA -0.852 54.568 55.300 0.200 0.000 0.874 0 M CB 2.213 34.872 32.600 0.097 0.000 1.681 0 M HN 0.480 nan 8.290 nan 0.000 0.500 1 M N 1.397 121.085 119.600 0.147 0.000 2.395 1 M HA 0.530 5.010 4.480 -0.000 0.000 0.307 1 M C -1.119 175.231 176.300 0.084 0.000 1.091 1 M CA -0.636 54.739 55.300 0.124 0.000 0.919 1 M CB 2.615 35.297 32.600 0.136 0.000 1.662 1 M HN 0.549 nan 8.290 nan 0.000 0.440 2 I N 2.278 122.897 120.570 0.082 0.000 2.441 2 I HA 0.223 4.393 4.170 -0.000 0.000 0.287 2 I C 0.670 176.824 176.117 0.061 0.000 1.049 2 I CA -0.043 61.250 61.300 -0.011 0.000 1.381 2 I CB 1.144 39.023 38.000 -0.201 0.000 1.409 2 I HN 0.702 nan 8.210 nan 0.000 0.523 3 T N 2.904 117.463 114.554 0.008 0.000 2.950 3 T HA 0.334 4.684 4.350 -0.000 0.000 0.288 3 T C 1.021 175.729 174.700 0.013 0.000 1.035 3 T CA -0.975 61.166 62.100 0.069 0.000 1.028 3 T CB 1.637 70.540 68.868 0.060 0.000 1.109 3 T HN 0.356 nan 8.240 nan 0.000 0.514 4 M N 0.868 120.515 119.600 0.079 0.000 2.267 4 M HA -0.054 4.426 4.480 -0.000 0.000 0.263 4 M C 1.123 177.422 176.300 -0.002 0.000 1.063 4 M CA 1.394 56.723 55.300 0.049 0.000 1.090 4 M CB -1.654 31.006 32.600 0.101 0.000 1.392 4 M HN 0.706 nan 8.290 nan 0.000 0.422 5 D N 0.412 120.815 120.400 0.005 0.000 2.264 5 D HA -0.118 4.522 4.640 -0.000 0.000 0.208 5 D C 1.446 177.728 176.300 -0.030 0.000 0.966 5 D CA 0.780 54.776 54.000 -0.006 0.000 0.864 5 D CB -0.132 40.671 40.800 0.005 0.000 0.933 5 D HN 0.349 nan 8.370 nan 0.000 0.499 6 D N 0.109 120.476 120.400 -0.056 0.000 2.312 6 D HA -0.007 4.633 4.640 -0.000 0.000 0.211 6 D C 0.545 176.784 176.300 -0.102 0.000 0.964 6 D CA 0.348 54.301 54.000 -0.077 0.000 0.877 6 D CB 0.373 41.112 40.800 -0.101 0.000 0.924 6 D HN 0.294 nan 8.370 nan 0.000 0.515 7 I N 3.374 123.875 120.570 -0.116 0.000 2.347 7 I HA 0.089 4.259 4.170 -0.000 0.000 0.294 7 I C 1.013 177.094 176.117 -0.060 0.000 1.090 7 I CA -0.505 60.726 61.300 -0.116 0.000 1.314 7 I CB 0.412 38.333 38.000 -0.132 0.000 1.423 7 I HN -0.114 nan 8.210 nan 0.000 0.503 8 I N 4.582 125.117 120.570 -0.058 0.000 2.836 8 I HA 0.265 4.435 4.170 -0.000 0.000 0.285 8 I C 0.193 176.305 176.117 -0.008 0.000 1.174 8 I CA -0.334 60.948 61.300 -0.030 0.000 1.405 8 I CB 0.336 38.316 38.000 -0.033 0.000 1.385 8 I HN 0.468 nan 8.210 nan 0.000 0.594 9 R N 2.681 123.188 120.500 0.010 0.000 2.828 9 R HA 0.344 4.684 4.340 -0.000 0.000 0.264 9 R C -0.581 175.749 176.300 0.050 0.000 1.022 9 R CA -1.134 54.988 56.100 0.037 0.000 1.021 9 R CB 0.603 30.925 30.300 0.036 0.000 1.163 9 R HN 0.782 nan 8.270 nan 0.000 0.494 10 E N 0.149 120.399 120.200 0.083 0.000 2.608 10 E HA 0.005 4.355 4.350 -0.000 0.000 0.259 10 E C 0.431 177.063 176.600 0.053 0.000 0.951 10 E CA 1.515 57.975 56.400 0.100 0.000 0.945 10 E CB 0.123 29.898 29.700 0.126 0.000 0.916 10 E HN 0.735 nan 8.360 nan 0.000 0.477 11 G N 4.248 113.078 108.800 0.049 0.000 2.339 11 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.209 11 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.209 11 G C 0.274 175.184 174.900 0.018 0.000 1.015 11 G CA -0.023 45.091 45.100 0.023 0.000 0.635 11 G HN 0.653 nan 8.290 nan 0.000 0.499 12 N N 2.459 121.170 118.700 0.019 0.000 2.440 12 N HA 0.263 5.003 4.740 -0.000 0.000 0.265 12 N C -0.781 174.734 175.510 0.009 0.000 1.239 12 N CA -0.693 52.362 53.050 0.009 0.000 0.909 12 N CB 1.510 39.999 38.487 0.004 0.000 1.066 12 N HN 0.109 nan 8.380 nan 0.000 0.474 13 P HA -0.108 nan 4.420 nan 0.000 0.216 13 P C 1.042 178.343 177.300 0.002 0.000 1.150 13 P CA 1.456 64.558 63.100 0.003 0.000 0.843 13 P CB 0.174 31.874 31.700 0.000 0.000 0.787 14 T N -0.179 114.374 114.554 -0.003 0.000 2.737 14 T HA -0.161 4.189 4.350 -0.000 0.000 0.269 14 T C 1.614 176.311 174.700 -0.005 0.000 1.040 14 T CA 1.078 63.174 62.100 -0.007 0.000 1.142 14 T CB -0.925 67.934 68.868 -0.016 0.000 0.861 14 T HN 0.133 nan 8.240 nan 0.000 0.456 15 L N -0.144 121.080 121.223 0.001 0.000 2.353 15 L HA 0.004 4.344 4.340 -0.000 0.000 0.220 15 L C 2.394 179.279 176.870 0.024 0.000 1.133 15 L CA 0.907 55.757 54.840 0.016 0.000 0.798 15 L CB -0.199 41.880 42.059 0.034 0.000 0.922 15 L HN 0.018 nan 8.230 nan 0.000 0.445 16 R N -0.510 119.996 120.500 0.011 0.000 2.397 16 R HA 0.147 4.487 4.340 -0.000 0.000 0.241 16 R C 0.221 176.520 176.300 -0.001 0.000 0.914 16 R CA 0.027 56.128 56.100 0.001 0.000 1.071 16 R CB 0.183 30.483 30.300 -0.000 0.000 1.116 16 R HN 0.364 nan 8.270 nan 0.000 0.524 17 E N -0.697 119.504 120.200 0.003 0.000 2.322 17 E HA 0.240 4.590 4.350 -0.000 0.000 0.257 17 E C -0.643 175.960 176.600 0.006 0.000 1.155 17 E CA -0.710 55.691 56.400 0.002 0.000 0.936 17 E CB 1.386 31.087 29.700 0.002 0.000 1.130 17 E HN -0.237 nan 8.360 nan 0.000 0.465 18 V N 1.811 121.729 119.914 0.007 0.000 2.318 18 V HA 0.265 4.385 4.120 -0.000 0.000 0.271 18 V C 0.137 176.239 176.094 0.015 0.000 1.030 18 V CA -0.644 61.662 62.300 0.011 0.000 0.844 18 V CB 0.563 32.392 31.823 0.011 0.000 1.015 18 V HN 0.737 nan 8.190 nan 0.000 0.460 19 A N 6.353 129.184 122.820 0.018 0.000 2.561 19 A HA 0.235 4.555 4.320 -0.000 0.000 0.234 19 A C 0.560 178.159 177.584 0.024 0.000 1.055 19 A CA 0.100 52.148 52.037 0.019 0.000 0.756 19 A CB 0.071 19.083 19.000 0.021 0.000 0.986 19 A HN 0.656 nan 8.150 nan 0.000 0.505 20 K N 1.690 122.103 120.400 0.023 0.000 2.270 20 K HA 0.151 4.471 4.320 -0.000 0.000 0.276 20 K C 0.346 176.968 176.600 0.037 0.000 1.023 20 K CA -0.178 56.125 56.287 0.026 0.000 0.955 20 K CB 0.963 33.475 32.500 0.021 0.000 0.975 20 K HN 0.879 nan 8.250 nan 0.000 0.471 21 E N 1.058 121.282 120.200 0.038 0.000 2.418 21 E HA 0.028 4.378 4.350 -0.000 0.000 0.261 21 E C -0.554 176.075 176.600 0.047 0.000 1.070 21 E CA -0.293 56.136 56.400 0.049 0.000 0.931 21 E CB 0.664 30.387 29.700 0.039 0.000 0.954 21 E HN 0.309 nan 8.360 nan 0.000 0.439 22 V N 1.703 121.656 119.914 0.065 0.000 2.547 22 V HA 0.603 4.723 4.120 -0.000 0.000 0.299 22 V C -0.028 176.068 176.094 0.002 0.000 1.040 22 V CA -0.375 61.959 62.300 0.056 0.000 0.913 22 V CB 1.379 33.279 31.823 0.129 0.000 0.992 22 V HN 0.746 nan 8.190 nan 0.000 0.449 23 S N 5.301 120.988 115.700 -0.022 0.000 2.632 23 S HA 0.760 5.230 4.470 -0.000 0.000 0.267 23 S C -0.370 174.165 174.600 -0.109 0.000 1.276 23 S CA -0.736 57.426 58.200 -0.063 0.000 0.998 23 S CB 0.907 64.080 63.200 -0.045 0.000 0.953 23 S HN 0.825 nan 8.310 nan 0.000 0.547 24 L N 1.222 122.360 121.223 -0.141 0.000 2.354 24 L HA 0.563 4.903 4.340 -0.000 0.000 0.264 24 L C -1.888 174.912 176.870 -0.117 0.000 1.008 24 L CA -2.091 52.645 54.840 -0.173 0.000 0.819 24 L CB 1.549 43.438 42.059 -0.283 0.000 1.339 24 L HN 0.671 nan 8.230 nan 0.000 0.420 25 P HA 0.189 nan 4.420 nan 0.000 0.269 25 P C -0.661 176.566 177.300 -0.121 0.000 1.215 25 P CA -0.468 62.565 63.100 -0.112 0.000 0.780 25 P CB 0.834 32.488 31.700 -0.076 0.000 0.898 26 L N 1.367 122.492 121.223 -0.163 0.000 2.525 26 L HA 0.020 4.360 4.340 -0.000 0.000 0.278 26 L C 1.580 178.385 176.870 -0.108 0.000 1.218 26 L CA -0.116 54.614 54.840 -0.184 0.000 0.878 26 L CB 0.083 41.939 42.059 -0.337 0.000 1.127 26 L HN 0.620 nan 8.230 nan 0.000 0.492 27 S N 1.704 117.361 115.700 -0.070 0.000 2.634 27 S HA 0.083 4.553 4.470 -0.000 0.000 0.261 27 S C 0.762 175.349 174.600 -0.021 0.000 1.271 27 S CA -0.603 57.577 58.200 -0.034 0.000 0.985 27 S CB 1.391 64.583 63.200 -0.013 0.000 0.968 27 S HN 0.651 nan 8.310 nan 0.000 0.568 28 E N 0.178 120.375 120.200 -0.004 0.000 2.230 28 E HA -0.032 4.318 4.350 -0.000 0.000 0.192 28 E C 1.792 178.407 176.600 0.026 0.000 0.987 28 E CA 0.480 56.885 56.400 0.009 0.000 0.841 28 E CB -0.224 29.482 29.700 0.010 0.000 0.783 28 E HN 0.831 nan 8.360 nan 0.000 0.481 29 E N 0.800 121.016 120.200 0.026 0.000 2.013 29 E HA -0.219 4.131 4.350 -0.000 0.000 0.202 29 E C 1.444 178.083 176.600 0.064 0.000 1.018 29 E CA 1.690 58.114 56.400 0.039 0.000 0.834 29 E CB 0.074 29.794 29.700 0.032 0.000 0.770 29 E HN 0.105 nan 8.360 nan 0.000 0.459 30 D N -0.026 120.417 120.400 0.071 0.000 2.221 30 D HA -0.150 4.490 4.640 -0.000 0.000 0.204 30 D C 1.882 178.316 176.300 0.223 0.000 0.982 30 D CA 0.841 54.932 54.000 0.150 0.000 0.857 30 D CB -0.110 40.770 40.800 0.134 0.000 0.934 30 D HN 0.300 nan 8.370 nan 0.000 0.475 31 I N 0.068 120.701 120.570 0.105 0.000 2.406 31 I HA -0.151 4.019 4.170 -0.000 0.000 0.249 31 I C 2.142 178.338 176.117 0.131 0.000 1.122 31 I CA 0.497 61.869 61.300 0.119 0.000 1.431 31 I CB 0.033 38.048 38.000 0.026 0.000 1.087 31 I HN -0.129 nan 8.210 nan 0.000 0.424 32 S N 0.957 116.712 115.700 0.092 0.000 2.387 32 S HA -0.119 4.351 4.470 -0.000 0.000 0.226 32 S C 1.901 176.544 174.600 0.072 0.000 1.026 32 S CA 0.933 59.178 58.200 0.075 0.000 0.972 32 S CB -0.281 62.958 63.200 0.066 0.000 0.814 32 S HN 0.286 nan 8.310 nan 0.000 0.477 33 L N 2.298 123.571 121.223 0.082 0.000 2.017 33 L HA 0.006 4.346 4.340 -0.000 0.000 0.208 33 L C 2.235 179.135 176.870 0.049 0.000 1.073 33 L CA 2.092 56.967 54.840 0.057 0.000 0.745 33 L CB -1.368 40.727 42.059 0.061 0.000 0.894 33 L HN 0.292 nan 8.230 nan 0.000 0.432 34 G N 0.098 108.960 108.800 0.104 0.000 2.459 34 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.217 34 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.217 34 G C 1.474 176.403 174.900 0.048 0.000 1.183 34 G CA 1.077 46.217 45.100 0.068 0.000 0.776 34 G HN 0.627 nan 8.290 nan 0.000 0.552 35 K N 0.491 120.932 120.400 0.068 0.000 2.283 35 K HA 0.063 4.383 4.320 -0.000 0.000 0.202 35 K C 2.079 178.671 176.600 -0.015 0.000 1.048 35 K CA 1.383 57.683 56.287 0.022 0.000 0.948 35 K CB -0.116 32.394 32.500 0.016 0.000 0.742 35 K HN 0.470 nan 8.250 nan 0.000 0.458 36 E N 1.262 121.461 120.200 -0.002 0.000 2.107 36 E HA -0.104 4.246 4.350 -0.000 0.000 0.191 36 E C 2.026 178.642 176.600 0.028 0.000 0.982 36 E CA 0.855 57.251 56.400 -0.006 0.000 0.809 36 E CB -0.007 29.700 29.700 0.011 0.000 0.756 36 E HN 0.342 nan 8.360 nan 0.000 0.459 37 M N 0.444 120.056 119.600 0.020 0.000 2.132 37 M HA -0.124 4.356 4.480 -0.000 0.000 0.263 37 M C 2.372 178.722 176.300 0.085 0.000 1.065 37 M CA 0.951 56.275 55.300 0.040 0.000 1.122 37 M CB -0.108 32.484 32.600 -0.013 0.000 1.365 37 M HN 0.235 nan 8.290 nan 0.000 0.411 38 L N 0.197 121.436 121.223 0.026 0.000 2.141 38 L HA -0.179 4.161 4.340 -0.000 0.000 0.209 38 L C 2.154 178.996 176.870 -0.048 0.000 1.094 38 L CA 1.789 56.627 54.840 -0.003 0.000 0.763 38 L CB -0.571 41.480 42.059 -0.014 0.000 0.908 38 L HN 0.283 nan 8.230 nan 0.000 0.437 39 E N 0.043 120.223 120.200 -0.032 0.000 2.077 39 E HA -0.293 4.057 4.350 -0.000 0.000 0.193 39 E C 1.997 178.573 176.600 -0.040 0.000 0.989 39 E CA 1.536 57.895 56.400 -0.070 0.000 0.800 39 E CB -0.568 29.081 29.700 -0.085 0.000 0.746 39 E HN 0.432 nan 8.360 nan 0.000 0.452 40 F N 0.771 120.671 119.950 -0.084 0.000 2.069 40 F HA -0.165 4.362 4.527 0.000 0.000 0.298 40 F C 1.846 177.611 175.800 -0.059 0.000 1.113 40 F CA 1.652 59.618 58.000 -0.057 0.000 1.214 40 F CB -0.451 38.526 39.000 -0.037 0.000 0.978 40 F HN 0.050 nan 8.300 nan 0.000 0.474 41 L N 0.264 121.406 121.223 -0.135 0.000 2.013 41 L HA -0.293 4.047 4.340 -0.000 0.000 0.212 41 L C 2.550 179.247 176.870 -0.289 0.000 1.073 41 L CA 1.995 56.707 54.840 -0.214 0.000 0.753 41 L CB -0.838 41.229 42.059 0.014 0.000 0.890 41 L HN 0.140 nan 8.230 nan 0.000 0.432 42 K N -0.255 119.940 120.400 -0.342 0.000 2.009 42 K HA -0.167 4.153 4.320 -0.000 0.000 0.210 42 K C 1.982 178.427 176.600 -0.259 0.000 1.049 42 K CA 1.585 57.631 56.287 -0.402 0.000 0.929 42 K CB -0.239 31.985 32.500 -0.459 0.000 0.714 42 K HN 0.263 nan 8.250 nan 0.000 0.440 43 N N 0.713 119.256 118.700 -0.262 0.000 2.069 43 N HA -0.175 4.565 4.740 -0.000 0.000 0.191 43 N C 1.885 177.233 175.510 -0.269 0.000 1.031 43 N CA 1.894 54.809 53.050 -0.224 0.000 0.852 43 N CB -0.621 37.754 38.487 -0.186 0.000 1.018 43 N HN 0.239 nan 8.380 nan 0.000 0.423 44 S N 0.413 115.836 115.700 -0.462 0.000 2.419 44 S HA -0.150 4.320 4.470 -0.000 0.000 0.235 44 S C 1.625 176.102 174.600 -0.205 0.000 1.019 44 S CA 1.015 58.968 58.200 -0.412 0.000 0.982 44 S CB -0.282 62.521 63.200 -0.662 0.000 0.789 44 S HN 0.399 nan 8.310 nan 0.000 0.490 45 Q N 0.541 120.245 119.800 -0.160 0.000 2.408 45 Q HA 0.207 4.547 4.340 -0.000 0.000 0.205 45 Q C -0.209 175.761 176.000 -0.050 0.000 0.919 45 Q CA 0.367 56.130 55.803 -0.067 0.000 0.932 45 Q CB 0.023 28.763 28.738 0.003 0.000 1.058 45 Q HN 0.657 nan 8.270 nan 0.000 0.517 46 D N 0.596 120.953 120.400 -0.072 0.000 2.313 46 D HA 0.090 4.730 4.640 -0.000 0.000 0.239 46 D C -1.908 174.363 176.300 -0.048 0.000 1.142 46 D CA -2.214 51.755 54.000 -0.051 0.000 0.847 46 D CB 1.453 42.219 40.800 -0.057 0.000 1.082 46 D HN -0.226 nan 8.370 nan 0.000 0.480 47 P HA -0.233 nan 4.420 nan 0.000 0.214 47 P C 1.406 178.687 177.300 -0.032 0.000 1.172 47 P CA 1.331 64.415 63.100 -0.027 0.000 0.925 47 P CB 0.135 31.824 31.700 -0.019 0.000 0.793 48 I N -0.952 119.599 120.570 -0.032 0.000 2.099 48 I HA -0.295 3.875 4.170 -0.000 0.000 0.239 48 I C 2.353 178.439 176.117 -0.051 0.000 1.066 48 I CA 1.769 63.047 61.300 -0.036 0.000 1.324 48 I CB -0.688 37.294 38.000 -0.030 0.000 1.037 48 I HN -0.039 nan 8.210 nan 0.000 0.401 49 K N 0.992 121.360 120.400 -0.054 0.000 2.026 49 K HA -0.153 4.167 4.320 -0.000 0.000 0.208 49 K C 2.306 178.858 176.600 -0.079 0.000 1.048 49 K CA 1.605 57.853 56.287 -0.066 0.000 0.929 49 K CB -0.401 32.059 32.500 -0.067 0.000 0.713 49 K HN 0.335 nan 8.250 nan 0.000 0.439 50 A N 1.872 124.645 122.820 -0.078 0.000 1.908 50 A HA -0.239 4.081 4.320 -0.000 0.000 0.218 50 A C 2.022 179.573 177.584 -0.056 0.000 1.181 50 A CA 1.750 53.742 52.037 -0.074 0.000 0.627 50 A CB -0.442 18.518 19.000 -0.068 0.000 0.818 50 A HN 0.356 nan 8.150 nan 0.000 0.445 51 E N -0.626 119.540 120.200 -0.057 0.000 2.028 51 E HA -0.145 4.205 4.350 -0.000 0.000 0.191 51 E C 2.030 178.517 176.600 -0.189 0.000 0.988 51 E CA 1.056 57.421 56.400 -0.058 0.000 0.799 51 E CB -0.134 29.547 29.700 -0.032 0.000 0.755 51 E HN 0.488 nan 8.360 nan 0.000 0.447 52 E N 0.378 120.472 120.200 -0.178 0.000 2.204 52 E HA -0.133 4.217 4.350 -0.000 0.000 0.195 52 E C 1.857 178.243 176.600 -0.356 0.000 0.990 52 E CA 0.815 57.069 56.400 -0.242 0.000 0.821 52 E CB 0.090 29.715 29.700 -0.125 0.000 0.750 52 E HN 0.325 nan 8.360 nan 0.000 0.477 53 L N -0.020 121.053 121.223 -0.251 0.000 2.640 53 L HA 0.094 4.434 4.340 -0.000 0.000 0.230 53 L C -0.352 176.476 176.870 -0.070 0.000 1.123 53 L CA -0.181 54.568 54.840 -0.153 0.000 0.900 53 L CB -0.139 41.897 42.059 -0.038 0.000 1.146 53 L HN 0.105 nan 8.230 nan 0.000 0.484 54 H N 0.616 119.703 119.070 0.029 0.000 2.702 54 H HA -0.100 4.456 4.556 -0.000 0.000 0.328 54 H C -0.521 174.842 175.328 0.059 0.000 1.111 54 H CA 0.559 56.629 56.048 0.037 0.000 1.109 54 H CB -1.725 28.060 29.762 0.038 0.000 1.606 54 H HN 0.253 nan 8.280 nan 0.000 0.399 55 L N 0.781 122.082 121.223 0.130 0.000 2.341 55 L HA 0.537 4.877 4.340 -0.000 0.000 0.267 55 L C 0.904 177.824 176.870 0.083 0.000 1.009 55 L CA -0.917 53.998 54.840 0.125 0.000 0.819 55 L CB 2.249 44.331 42.059 0.038 0.000 1.323 55 L HN 0.064 nan 8.230 nan 0.000 0.425 56 R N 0.285 120.860 120.500 0.125 0.000 2.297 56 R HA 0.411 4.751 4.340 -0.000 0.000 0.308 56 R C 0.170 176.495 176.300 0.042 0.000 1.029 56 R CA -0.474 55.682 56.100 0.092 0.000 0.929 56 R CB 1.474 31.850 30.300 0.126 0.000 1.046 56 R HN 0.830 nan 8.270 nan 0.000 0.461 57 G N 0.778 109.580 108.800 0.003 0.000 2.432 57 G HA2 0.395 4.355 3.960 -0.000 0.000 0.239 57 G HA3 0.395 4.355 3.960 -0.000 0.000 0.239 57 G C -0.316 174.587 174.900 0.005 0.000 1.291 57 G CA -0.086 44.992 45.100 -0.036 0.000 0.863 57 G HN 0.663 nan 8.290 nan 0.000 0.560 58 G N -0.960 107.829 108.800 -0.017 0.000 2.718 58 G HA2 0.572 4.532 3.960 -0.000 0.000 0.295 58 G HA3 0.572 4.532 3.960 -0.000 0.000 0.295 58 G C 0.217 175.135 174.900 0.030 0.000 1.421 58 G CA 0.185 45.311 45.100 0.043 0.000 0.902 58 G HN 1.336 nan 8.290 nan 0.000 0.501 59 V N -1.714 118.214 119.914 0.023 0.000 3.604 59 V HA 0.668 4.788 4.120 -0.000 0.000 0.277 59 V C 0.844 176.934 176.094 -0.005 0.000 1.399 59 V CA 0.726 63.036 62.300 0.017 0.000 1.034 59 V CB 0.341 32.159 31.823 -0.009 0.000 0.824 59 V HN 1.193 nan 8.190 nan 0.000 0.439 60 G N 0.288 109.084 108.800 -0.008 0.000 2.612 60 G HA2 0.726 4.686 3.960 -0.000 0.000 0.298 60 G HA3 0.726 4.686 3.960 -0.000 0.000 0.298 60 G C -2.118 172.825 174.900 0.072 0.000 1.336 60 G CA -0.728 44.375 45.100 0.005 0.000 0.953 60 G HN 0.292 nan 8.290 nan 0.000 0.482 61 L N 0.333 121.597 121.223 0.070 0.000 2.545 61 L HA 0.853 5.193 4.340 -0.000 0.000 0.258 61 L C -0.758 176.117 176.870 0.009 0.000 0.942 61 L CA -0.497 54.375 54.840 0.053 0.000 0.855 61 L CB 2.061 44.158 42.059 0.063 0.000 1.374 61 L HN 1.141 nan 8.230 nan 0.000 0.411 62 A N 2.674 125.468 122.820 -0.044 0.000 2.386 62 A HA 0.785 5.105 4.320 -0.000 0.000 0.311 62 A C 0.815 178.334 177.584 -0.108 0.000 1.068 62 A CA -0.055 51.947 52.037 -0.059 0.000 0.743 62 A CB 1.524 20.522 19.000 -0.004 0.000 1.258 62 A HN 1.431 nan 8.150 nan 0.000 0.429 63 A N 2.801 125.571 122.820 -0.083 0.000 1.971 63 A HA -0.094 4.226 4.320 -0.000 0.000 0.222 63 A C -0.419 177.115 177.584 -0.084 0.000 1.182 63 A CA 2.532 54.524 52.037 -0.077 0.000 0.649 63 A CB -1.620 17.350 19.000 -0.050 0.000 0.818 63 A HN 0.593 nan 8.150 nan 0.000 0.458 64 P HA -0.178 nan 4.420 nan 0.000 0.218 64 P C 1.309 178.532 177.300 -0.128 0.000 1.148 64 P CA 1.487 64.534 63.100 -0.088 0.000 0.822 64 P CB -0.134 31.524 31.700 -0.070 0.000 0.784 65 Q N -1.114 118.566 119.800 -0.200 0.000 2.364 65 Q HA -0.034 4.306 4.340 -0.000 0.000 0.207 65 Q C 1.332 177.246 176.000 -0.142 0.000 0.970 65 Q CA 0.779 56.462 55.803 -0.199 0.000 0.888 65 Q CB -0.363 28.219 28.738 -0.259 0.000 0.951 65 Q HN 0.342 nan 8.270 nan 0.000 0.469 66 L N 0.077 121.224 121.223 -0.128 0.000 2.685 66 L HA 0.111 4.451 4.340 -0.000 0.000 0.233 66 L C -0.117 176.709 176.870 -0.074 0.000 1.173 66 L CA -0.164 54.611 54.840 -0.110 0.000 0.961 66 L CB 0.257 42.249 42.059 -0.111 0.000 1.217 66 L HN 0.138 nan 8.230 nan 0.000 0.478 67 D N 0.595 120.955 120.400 -0.067 0.000 3.076 67 D HA -0.219 4.421 4.640 -0.000 0.000 0.218 67 D C -0.085 176.195 176.300 -0.033 0.000 1.156 67 D CA 0.857 54.831 54.000 -0.044 0.000 0.921 67 D CB -0.898 39.880 40.800 -0.036 0.000 1.113 67 D HN 0.296 nan 8.370 nan 0.000 0.418 68 I N 0.626 121.174 120.570 -0.037 0.000 2.330 68 I HA 0.159 4.329 4.170 -0.000 0.000 0.289 68 I C 0.735 176.841 176.117 -0.019 0.000 1.001 68 I CA -0.499 60.788 61.300 -0.022 0.000 1.193 68 I CB 1.758 39.747 38.000 -0.019 0.000 1.345 68 I HN -0.084 nan 8.210 nan 0.000 0.461 69 S N 6.955 122.650 115.700 -0.009 0.000 3.697 69 S HA 0.230 4.700 4.470 -0.000 0.000 0.207 69 S C -0.034 174.571 174.600 0.008 0.000 1.459 69 S CA -0.370 57.829 58.200 -0.003 0.000 1.122 69 S CB -0.702 62.498 63.200 -0.000 0.000 1.311 69 S HN 0.443 nan 8.310 nan 0.000 0.487 70 K N 1.286 121.692 120.400 0.009 0.000 2.318 70 K HA 0.394 4.714 4.320 -0.000 0.000 0.249 70 K C -0.411 176.202 176.600 0.022 0.000 0.942 70 K CA -0.882 55.420 56.287 0.026 0.000 0.808 70 K CB 1.514 34.038 32.500 0.040 0.000 1.189 70 K HN 0.183 nan 8.250 nan 0.000 0.428 71 R N 2.644 123.169 120.500 0.041 0.000 3.247 71 R HA 0.226 4.566 4.340 -0.000 0.000 0.212 71 R C -0.419 175.892 176.300 0.018 0.000 1.604 71 R CA 0.281 56.405 56.100 0.040 0.000 1.279 71 R CB -0.691 29.648 30.300 0.065 0.000 1.277 71 R HN 0.402 nan 8.270 nan 0.000 0.669 72 I N 4.160 124.702 120.570 -0.046 0.000 2.512 72 I HA 0.391 4.561 4.170 -0.000 0.000 0.287 72 I C -0.077 175.945 176.117 -0.158 0.000 1.069 72 I CA -0.972 60.221 61.300 -0.179 0.000 1.056 72 I CB 1.768 39.635 38.000 -0.222 0.000 1.229 72 I HN 0.348 nan 8.210 nan 0.000 0.429 73 I N 2.597 123.056 120.570 -0.184 0.000 2.892 73 I HA 1.017 5.187 4.170 -0.000 0.000 0.306 73 I C -0.735 175.286 176.117 -0.159 0.000 1.078 73 I CA -0.727 60.500 61.300 -0.122 0.000 1.032 73 I CB 2.338 40.297 38.000 -0.069 0.000 1.229 73 I HN 0.554 nan 8.210 nan 0.000 0.435 74 A N 4.031 126.795 122.820 -0.094 0.000 2.422 74 A HA 0.824 5.144 4.320 -0.000 0.000 0.302 74 A C -0.840 176.723 177.584 -0.035 0.000 1.041 74 A CA -0.545 51.446 52.037 -0.076 0.000 0.708 74 A CB 1.806 20.781 19.000 -0.042 0.000 1.257 74 A HN 1.323 nan 8.150 nan 0.000 0.414 75 V N -0.028 119.863 119.914 -0.039 0.000 2.760 75 V HA 0.812 4.932 4.120 -0.000 0.000 0.309 75 V C -0.984 175.136 176.094 0.043 0.000 1.077 75 V CA -0.578 61.709 62.300 -0.022 0.000 0.910 75 V CB 1.620 33.392 31.823 -0.085 0.000 1.008 75 V HN 1.136 nan 8.190 nan 0.000 0.424 76 H N 3.014 122.052 119.070 -0.054 0.000 2.917 76 H HA 0.703 5.259 4.556 -0.000 0.000 0.279 76 H C -1.437 173.875 175.328 -0.026 0.000 1.211 76 H CA -0.307 55.717 56.048 -0.040 0.000 1.534 76 H CB 1.410 31.150 29.762 -0.037 0.000 1.581 76 H HN 0.736 nan 8.280 nan 0.000 0.510 77 V N 7.953 127.713 119.914 -0.257 0.000 2.348 77 V HA 0.292 4.412 4.120 -0.000 0.000 0.270 77 V C -1.762 174.194 176.094 -0.230 0.000 1.037 77 V CA -1.322 60.884 62.300 -0.156 0.000 0.872 77 V CB 0.800 32.585 31.823 -0.063 0.000 1.002 77 V HN 0.692 nan 8.190 nan 0.000 0.464 78 P HA 0.246 nan 4.420 nan 0.000 0.302 78 P C 0.260 177.518 177.300 -0.071 0.000 1.301 78 P CA 0.306 63.315 63.100 -0.152 0.000 0.745 78 P CB 0.734 32.387 31.700 -0.078 0.000 1.331 89 L N 2.298 123.468 121.223 -0.089 0.000 2.491 89 L HA 0.861 5.201 4.340 -0.000 0.000 0.267 89 L C -1.280 175.536 176.870 -0.090 0.000 0.971 89 L CA 0.178 54.973 54.840 -0.076 0.000 0.857 89 L CB 1.934 43.949 42.059 -0.073 0.000 1.226 89 L HN 0.428 nan 8.230 nan 0.000 0.408 90 S N 3.597 119.279 115.700 -0.029 0.000 2.775 90 S HA 0.838 5.307 4.470 -0.000 0.000 0.277 90 S C -0.848 173.776 174.600 0.040 0.000 1.156 90 S CA 0.133 58.373 58.200 0.066 0.000 1.081 90 S CB 0.771 64.094 63.200 0.205 0.000 1.054 90 S HN 0.981 nan 8.310 nan 0.000 0.482 91 T N 2.644 117.199 114.554 0.002 0.000 2.722 91 T HA 0.498 4.848 4.350 -0.000 0.000 0.314 91 T C -1.850 172.806 174.700 -0.075 0.000 1.675 91 T CA -0.336 61.749 62.100 -0.025 0.000 1.003 91 T CB 1.032 69.865 68.868 -0.057 0.000 1.602 91 T HN 0.465 nan 8.240 nan 0.000 0.496 92 V N 3.105 122.987 119.914 -0.053 0.000 2.483 92 V HA 0.654 4.774 4.120 -0.000 0.000 0.295 92 V C -0.192 175.798 176.094 -0.173 0.000 1.035 92 V CA -0.640 61.583 62.300 -0.129 0.000 0.896 92 V CB 1.601 33.376 31.823 -0.080 0.000 0.986 92 V HN 0.822 nan 8.190 nan 0.000 0.447 93 M N 4.799 124.214 119.600 -0.308 0.000 2.134 93 M HA 0.500 4.980 4.480 -0.000 0.000 0.310 93 M C -1.694 174.531 176.300 -0.125 0.000 0.966 93 M CA -0.369 54.799 55.300 -0.219 0.000 0.922 93 M CB 1.740 34.071 32.600 -0.447 0.000 1.537 93 M HN 0.532 nan 8.290 nan 0.000 0.424 94 Y N 2.827 123.269 120.300 0.237 0.000 2.326 94 Y HA 0.290 4.840 4.550 -0.000 0.000 0.337 94 Y C 0.673 176.733 175.900 0.267 0.000 1.023 94 Y CA -0.473 57.752 58.100 0.207 0.000 1.143 94 Y CB 0.755 39.332 38.460 0.194 0.000 1.183 94 Y HN 0.714 nan 8.280 nan 0.000 0.485 95 N N 1.263 120.135 118.700 0.287 0.000 2.738 95 N HA -0.143 4.597 4.740 -0.000 0.000 0.249 95 N C -2.834 172.831 175.510 0.258 0.000 1.047 95 N CA 0.233 53.430 53.050 0.246 0.000 0.707 95 N CB -1.140 37.505 38.487 0.264 0.000 0.937 95 N HN 0.414 nan 8.380 nan 0.000 0.545 96 P HA 0.163 nan 4.420 nan 0.000 0.271 96 P C -0.178 177.210 177.300 0.148 0.000 1.218 96 P CA 0.438 63.657 63.100 0.198 0.000 0.780 96 P CB 1.078 32.837 31.700 0.099 0.000 0.901 97 K N 3.098 123.586 120.400 0.147 0.000 2.553 97 K HA 0.389 4.709 4.320 -0.000 0.000 0.250 97 K C -0.677 175.982 176.600 0.098 0.000 0.953 97 K CA -0.727 55.624 56.287 0.108 0.000 0.800 97 K CB 1.462 34.023 32.500 0.103 0.000 1.243 97 K HN 0.367 nan 8.250 nan 0.000 0.435 98 I N 6.759 127.380 120.570 0.085 0.000 2.436 98 I HA 0.012 4.182 4.170 -0.000 0.000 0.289 98 I C 1.123 177.287 176.117 0.078 0.000 1.083 98 I CA -0.110 61.241 61.300 0.085 0.000 1.372 98 I CB 0.677 38.732 38.000 0.090 0.000 1.408 98 I HN 0.635 nan 8.210 nan 0.000 0.516 99 L N 4.346 125.608 121.223 0.064 0.000 2.298 99 L HA 0.132 4.472 4.340 -0.000 0.000 0.209 99 L C 0.946 177.833 176.870 0.029 0.000 1.084 99 L CA 0.573 55.439 54.840 0.043 0.000 0.816 99 L CB -0.086 41.988 42.059 0.026 0.000 0.967 99 L HN 0.663 nan 8.230 nan 0.000 0.460 100 S N -0.819 114.899 115.700 0.030 0.000 2.565 100 S HA 0.481 4.951 4.470 -0.000 0.000 0.269 100 S C -1.567 173.031 174.600 -0.005 0.000 1.153 100 S CA -0.773 57.407 58.200 -0.033 0.000 0.835 100 S CB 1.504 64.661 63.200 -0.071 0.000 1.122 100 S HN 0.374 nan 8.310 nan 0.000 0.462 101 H N -0.249 118.730 119.070 -0.152 0.000 3.016 101 H HA 0.662 5.218 4.556 -0.000 0.000 0.362 101 H C -0.504 174.714 175.328 -0.183 0.000 1.233 101 H CA -0.423 55.495 56.048 -0.216 0.000 1.124 101 H CB 0.916 30.343 29.762 -0.558 0.000 1.850 101 H HN 0.764 nan 8.280 nan 0.000 0.549 102 S N 0.182 115.868 115.700 -0.022 0.000 2.624 102 S HA 0.183 4.653 4.470 -0.000 0.000 0.263 102 S C 1.060 175.682 174.600 0.036 0.000 1.287 102 S CA -0.223 57.965 58.200 -0.021 0.000 0.990 102 S CB 1.235 64.457 63.200 0.036 0.000 0.950 102 S HN 0.429 nan 8.310 nan 0.000 0.561 103 V N 0.440 120.364 119.914 0.016 0.000 2.407 103 V HA -0.002 4.118 4.120 -0.000 0.000 0.245 103 V C 1.450 177.600 176.094 0.093 0.000 1.041 103 V CA 1.541 63.873 62.300 0.053 0.000 1.040 103 V CB -0.989 30.844 31.823 0.016 0.000 0.671 103 V HN 0.946 nan 8.190 nan 0.000 0.455 104 Q N 1.408 121.248 119.800 0.067 0.000 2.286 104 Q HA -0.007 4.333 4.340 -0.000 0.000 0.290 104 Q C -0.646 175.409 176.000 0.091 0.000 1.049 104 Q CA 0.719 56.560 55.803 0.062 0.000 0.923 104 Q CB 0.226 28.988 28.738 0.040 0.000 1.183 104 Q HN 0.431 nan 8.270 nan 0.000 0.383 105 D N 1.501 121.941 120.400 0.065 0.000 2.384 105 D HA 0.817 5.457 4.640 -0.000 0.000 0.250 105 D C -1.093 175.213 176.300 0.010 0.000 1.029 105 D CA -0.174 53.854 54.000 0.047 0.000 0.990 105 D CB 1.622 42.436 40.800 0.023 0.000 1.175 105 D HN 0.667 nan 8.370 nan 0.000 0.532 106 A N -0.480 122.330 122.820 -0.017 0.000 2.599 106 A HA 0.739 5.059 4.320 -0.000 0.000 0.290 106 A C -1.100 176.451 177.584 -0.055 0.000 1.101 106 A CA -0.599 51.419 52.037 -0.033 0.000 0.674 106 A CB 1.007 20.002 19.000 -0.008 0.000 1.277 106 A HN 0.858 nan 8.150 nan 0.000 0.419 107 C N -0.638 118.619 119.300 -0.071 0.000 3.311 107 C HA 0.760 5.220 4.460 -0.000 0.000 0.325 107 C C -1.278 173.682 174.990 -0.049 0.000 1.352 107 C CA -0.917 58.062 59.018 -0.064 0.000 1.308 107 C CB 0.076 27.750 27.740 -0.109 0.000 1.619 107 C HN 0.949 nan 8.230 nan 0.000 0.469 108 L N 2.731 123.963 121.223 0.015 0.000 2.278 108 L HA 0.428 4.768 4.340 -0.000 0.000 0.287 108 L C 1.677 178.593 176.870 0.076 0.000 1.072 108 L CA 0.589 55.457 54.840 0.046 0.000 0.819 108 L CB 1.210 43.320 42.059 0.084 0.000 1.176 108 L HN 1.148 nan 8.230 nan 0.000 0.435 109 G N 2.408 111.229 108.800 0.035 0.000 2.476 109 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.218 109 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.218 109 G C 1.077 176.145 174.900 0.279 0.000 1.164 109 G CA 0.421 45.603 45.100 0.137 0.000 0.768 109 G HN 0.757 nan 8.290 nan 0.000 0.560 110 E N 0.344 120.633 120.200 0.148 0.000 2.511 110 E HA 0.329 4.679 4.350 -0.000 0.000 0.196 110 E C 1.133 177.813 176.600 0.132 0.000 1.066 110 E CA 0.061 56.537 56.400 0.127 0.000 0.871 110 E CB -0.078 29.655 29.700 0.054 0.000 0.863 110 E HN 0.504 nan 8.360 nan 0.000 0.520 111 G N 1.846 110.742 108.800 0.160 0.000 2.719 111 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.686 111 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.686 111 G C -0.836 174.049 174.900 -0.026 0.000 1.201 111 G CA -0.833 44.330 45.100 0.104 0.000 0.768 111 G HN 0.135 nan 8.290 nan 0.000 0.629 112 E N -0.075 120.026 120.200 -0.166 0.000 2.366 112 E HA 0.509 4.859 4.350 -0.000 0.000 0.266 112 E C 1.035 177.339 176.600 -0.493 0.000 1.051 112 E CA 0.247 56.454 56.400 -0.322 0.000 0.884 112 E CB 1.136 30.620 29.700 -0.359 0.000 1.006 112 E HN 0.835 nan 8.360 nan 0.000 0.417 113 G N 0.351 108.949 108.800 -0.336 0.000 2.491 113 G HA2 0.470 4.430 3.960 -0.000 0.000 0.327 113 G HA3 0.470 4.430 3.960 -0.000 0.000 0.327 113 G C -1.308 173.505 174.900 -0.146 0.000 1.189 113 G CA -0.325 44.648 45.100 -0.213 0.000 0.956 113 G HN 0.591 nan 8.290 nan 0.000 0.491 114 C N 2.293 121.632 119.300 0.066 0.000 2.968 114 C HA 0.256 4.716 4.460 -0.000 0.000 0.389 114 C C 1.053 176.176 174.990 0.222 0.000 1.068 114 C CA -0.702 58.466 59.018 0.250 0.000 1.272 114 C CB -0.134 27.909 27.740 0.504 0.000 1.711 114 C HN 0.597 nan 8.230 nan 0.000 0.501 115 L N 3.576 124.905 121.223 0.177 0.000 2.189 115 L HA -0.052 4.288 4.340 -0.000 0.000 0.214 115 L C 2.439 179.385 176.870 0.127 0.000 1.097 115 L CA 1.880 56.806 54.840 0.143 0.000 0.764 115 L CB -0.796 41.343 42.059 0.133 0.000 0.900 115 L HN 0.786 nan 8.230 nan 0.000 0.436 116 S N -1.699 114.091 115.700 0.150 0.000 2.496 116 S HA 0.079 4.549 4.470 -0.000 0.000 0.224 116 S C 0.752 175.453 174.600 0.167 0.000 0.996 116 S CA -0.060 58.215 58.200 0.126 0.000 0.927 116 S CB 0.266 63.529 63.200 0.105 0.000 0.774 116 S HN 0.114 nan 8.310 nan 0.000 0.524 117 V N 2.903 122.958 119.914 0.235 0.000 2.394 117 V HA 0.286 4.406 4.120 -0.000 0.000 0.282 117 V C 0.134 176.339 176.094 0.186 0.000 1.031 117 V CA -0.467 61.984 62.300 0.253 0.000 0.881 117 V CB 1.550 33.630 31.823 0.427 0.000 0.982 117 V HN 0.207 nan 8.190 nan 0.000 0.451 118 D N 2.910 123.386 120.400 0.127 0.000 2.379 118 D HA 0.072 4.712 4.640 -0.000 0.000 0.208 118 D C 0.891 177.239 176.300 0.080 0.000 1.065 118 D CA 0.071 54.127 54.000 0.093 0.000 0.848 118 D CB 0.719 41.557 40.800 0.063 0.000 0.949 118 D HN 0.622 nan 8.370 nan 0.000 0.509 119 R N 0.718 121.266 120.500 0.080 0.000 2.549 119 R HA 0.458 4.798 4.340 -0.000 0.000 0.267 119 R C 0.177 176.537 176.300 0.101 0.000 1.045 119 R CA -0.618 55.514 56.100 0.054 0.000 1.115 119 R CB 1.398 31.695 30.300 -0.005 0.000 1.121 119 R HN -0.293 nan 8.270 nan 0.000 0.543 120 E N 1.637 121.886 120.200 0.083 0.000 2.174 120 E HA 0.223 4.573 4.350 -0.000 0.000 0.282 120 E C -1.275 175.391 176.600 0.110 0.000 0.992 120 E CA -0.745 55.724 56.400 0.116 0.000 0.803 120 E CB 1.889 31.641 29.700 0.086 0.000 1.090 120 E HN 0.420 nan 8.360 nan 0.000 0.396 121 V N 7.469 127.497 119.914 0.191 0.000 2.326 121 V HA 0.282 4.402 4.120 -0.000 0.000 0.281 121 V C -1.928 174.251 176.094 0.141 0.000 1.015 121 V CA -1.499 60.888 62.300 0.145 0.000 0.823 121 V CB 1.307 33.239 31.823 0.182 0.000 1.009 121 V HN 0.565 nan 8.190 nan 0.000 0.436 122 P HA 0.586 nan 4.420 nan 0.000 0.274 122 P C 0.167 177.281 177.300 -0.309 0.000 1.231 122 P CA 0.515 63.608 63.100 -0.013 0.000 0.790 122 P CB 1.638 33.378 31.700 0.068 0.000 0.951 123 G N 0.253 108.615 108.800 -0.729 0.000 2.354 123 G HA2 0.074 4.034 3.960 -0.000 0.000 0.582 123 G HA3 0.074 4.034 3.960 -0.000 0.000 0.582 123 G C -2.061 172.553 174.900 -0.476 0.000 1.316 123 G CA -0.954 43.459 45.100 -1.144 0.000 0.995 123 G HN 0.433 nan 8.290 nan 0.000 0.573 124 Y N -1.366 118.813 120.300 -0.201 0.000 2.509 124 Y HA 0.610 5.160 4.550 -0.000 0.000 0.341 124 Y C 0.284 176.204 175.900 0.033 0.000 1.038 124 Y CA -1.243 56.867 58.100 0.017 0.000 1.089 124 Y CB 2.713 41.222 38.460 0.082 0.000 1.241 124 Y HN 0.363 nan 8.280 nan 0.000 0.468 125 V N 4.047 124.103 119.914 0.236 0.000 2.304 125 V HA 0.182 4.302 4.120 -0.000 0.000 0.278 125 V C -0.478 175.631 176.094 0.025 0.000 1.018 125 V CA -0.838 61.547 62.300 0.143 0.000 0.814 125 V CB 1.036 32.966 31.823 0.179 0.000 1.021 125 V HN 0.494 nan 8.190 nan 0.000 0.440 126 V N 7.039 126.944 119.914 -0.014 0.000 2.521 126 V HA 0.405 4.525 4.120 -0.000 0.000 0.286 126 V C 0.518 176.486 176.094 -0.210 0.000 1.034 126 V CA -0.095 62.157 62.300 -0.081 0.000 1.045 126 V CB 0.485 32.278 31.823 -0.049 0.000 0.974 126 V HN 0.740 nan 8.190 nan 0.000 0.480 127 R N 2.240 122.619 120.500 -0.201 0.000 2.905 127 R HA 0.511 4.850 4.340 -0.000 0.000 0.260 127 R C -0.777 175.382 176.300 -0.234 0.000 1.086 127 R CA -0.999 54.914 56.100 -0.310 0.000 0.978 127 R CB 1.118 31.299 30.300 -0.197 0.000 1.215 127 R HN 0.679 nan 8.270 nan 0.000 0.480 128 H N 0.226 119.251 119.070 -0.075 0.000 2.683 128 H HA 0.187 4.743 4.556 -0.000 0.000 0.339 128 H C 0.986 176.316 175.328 0.003 0.000 1.081 128 H CA 0.192 56.231 56.048 -0.016 0.000 1.432 128 H CB 1.370 31.133 29.762 0.002 0.000 1.462 128 H HN 0.761 nan 8.280 nan 0.000 0.557 129 A N 4.299 127.204 122.820 0.142 0.000 1.877 129 A HA -0.104 4.216 4.320 -0.000 0.000 0.216 129 A C 0.741 178.373 177.584 0.079 0.000 1.186 129 A CA 1.289 53.374 52.037 0.079 0.000 0.620 129 A CB 0.055 19.090 19.000 0.060 0.000 0.822 129 A HN 0.628 nan 8.150 nan 0.000 0.443 130 K N -0.951 119.508 120.400 0.098 0.000 2.385 130 K HA 0.702 5.022 4.320 -0.000 0.000 0.248 130 K C -0.982 175.676 176.600 0.097 0.000 0.955 130 K CA -0.493 55.839 56.287 0.074 0.000 0.816 130 K CB 2.353 34.878 32.500 0.043 0.000 1.250 130 K HN 0.479 nan 8.250 nan 0.000 0.434 131 I N -2.607 118.008 120.570 0.076 0.000 3.006 131 I HA 0.475 4.645 4.170 -0.000 0.000 0.306 131 I C -1.117 175.034 176.117 0.057 0.000 1.250 131 I CA -0.723 60.627 61.300 0.083 0.000 0.996 131 I CB 2.599 40.661 38.000 0.104 0.000 1.261 131 I HN 0.297 nan 8.210 nan 0.000 0.442 132 T N 3.320 117.906 114.554 0.053 0.000 2.786 132 T HA 0.662 5.012 4.350 -0.000 0.000 0.283 132 T C -0.539 174.201 174.700 0.068 0.000 0.992 132 T CA -0.448 61.681 62.100 0.048 0.000 0.954 132 T CB 1.674 70.556 68.868 0.023 0.000 0.934 132 T HN 0.433 nan 8.240 nan 0.000 0.440 133 V N 3.236 123.206 119.914 0.093 0.000 2.680 133 V HA 0.756 4.876 4.120 -0.000 0.000 0.309 133 V C 0.034 176.228 176.094 0.167 0.000 1.052 133 V CA -0.939 61.442 62.300 0.135 0.000 0.908 133 V CB 2.145 34.063 31.823 0.158 0.000 1.001 133 V HN 1.007 nan 8.190 nan 0.000 0.431 134 S N 3.690 119.473 115.700 0.139 0.000 2.568 134 S HA 0.988 5.458 4.470 -0.000 0.000 0.302 134 S C -0.991 173.692 174.600 0.139 0.000 1.082 134 S CA -0.554 57.660 58.200 0.023 0.000 1.009 134 S CB 2.120 65.291 63.200 -0.048 0.000 1.069 134 S HN 1.339 nan 8.310 nan 0.000 0.500 135 Y N -2.111 118.160 120.300 -0.048 0.000 2.851 135 Y HA 0.646 5.196 4.550 -0.000 0.000 0.359 135 Y C -2.479 173.367 175.900 -0.091 0.000 1.231 135 Y CA -1.777 56.343 58.100 0.034 0.000 1.106 135 Y CB 0.201 38.727 38.460 0.109 0.000 1.409 135 Y HN 0.620 nan 8.280 nan 0.000 0.454 136 Y N 1.612 122.133 120.300 0.368 0.000 2.468 136 Y HA 0.490 5.040 4.550 -0.000 0.000 0.342 136 Y C -0.166 176.077 175.900 0.573 0.000 1.021 136 Y CA -0.641 57.622 58.100 0.272 0.000 1.079 136 Y CB 1.490 40.044 38.460 0.156 0.000 1.226 136 Y HN 0.735 nan 8.280 nan 0.000 0.460 137 D N -0.047 120.700 120.400 0.578 0.000 2.529 137 D HA 0.190 4.830 4.640 -0.000 0.000 0.273 137 D C 0.790 177.287 176.300 0.328 0.000 1.197 137 D CA -0.579 53.762 54.000 0.568 0.000 1.070 137 D CB 0.597 41.695 40.800 0.496 0.000 1.134 137 D HN 0.555 nan 8.370 nan 0.000 0.590 138 M N -0.380 119.391 119.600 0.285 0.000 2.267 138 M HA -0.112 4.368 4.480 -0.000 0.000 0.263 138 M C 0.934 177.235 176.300 0.002 0.000 1.063 138 M CA 1.045 56.382 55.300 0.062 0.000 1.090 138 M CB -0.473 32.213 32.600 0.144 0.000 1.392 138 M HN 0.318 nan 8.290 nan 0.000 0.422 139 N N 0.142 118.890 118.700 0.079 0.000 2.494 139 N HA 0.009 4.749 4.740 -0.000 0.000 0.182 139 N C 1.371 176.903 175.510 0.036 0.000 1.076 139 N CA 1.197 54.280 53.050 0.054 0.000 0.908 139 N CB 0.117 38.654 38.487 0.083 0.000 0.967 139 N HN 0.572 nan 8.380 nan 0.000 0.449 140 G N 0.947 109.781 108.800 0.055 0.000 2.159 140 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.256 140 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.256 140 G C -0.049 174.984 174.900 0.221 0.000 0.977 140 G CA 0.217 45.374 45.100 0.097 0.000 0.652 140 G HN 0.483 nan 8.290 nan 0.000 0.531 141 E N 0.694 120.959 120.200 0.108 0.000 2.290 141 E HA 0.389 4.739 4.350 -0.000 0.000 0.277 141 E C 0.478 176.865 176.600 -0.355 0.000 1.035 141 E CA -0.505 55.840 56.400 -0.091 0.000 0.873 141 E CB 0.331 29.948 29.700 -0.139 0.000 1.029 141 E HN 0.329 nan 8.360 nan 0.000 0.419 142 K N 3.954 124.031 120.400 -0.539 0.000 2.249 142 K HA 0.135 4.455 4.320 -0.000 0.000 0.280 142 K C -0.860 175.187 176.600 -0.921 0.000 1.033 142 K CA -0.359 55.369 56.287 -0.932 0.000 0.946 142 K CB 0.551 32.521 32.500 -0.884 0.000 1.005 142 K HN 0.526 nan 8.250 nan 0.000 0.469 143 H N 2.549 121.173 119.070 -0.743 0.000 2.797 143 H HA 0.342 4.898 4.556 -0.000 0.000 0.372 143 H C -1.024 173.982 175.328 -0.537 0.000 1.168 143 H CA -0.862 54.803 56.048 -0.639 0.000 1.163 143 H CB 2.078 31.344 29.762 -0.826 0.000 1.778 143 H HN 0.472 nan 8.280 nan 0.000 0.551 144 K N 2.709 123.034 120.400 -0.126 0.000 2.578 144 K HA 0.436 4.756 4.320 -0.000 0.000 0.250 144 K C -1.293 175.322 176.600 0.025 0.000 0.955 144 K CA -0.420 55.835 56.287 -0.054 0.000 0.825 144 K CB 1.050 33.514 32.500 -0.061 0.000 1.151 144 K HN 0.631 nan 8.250 nan 0.000 0.432 145 I N 0.043 120.662 120.570 0.082 0.000 2.865 145 I HA 0.588 4.758 4.170 -0.000 0.000 0.302 145 I C -1.214 174.943 176.117 0.067 0.000 1.140 145 I CA -1.281 60.068 61.300 0.082 0.000 1.021 145 I CB 2.192 40.263 38.000 0.118 0.000 1.233 145 I HN 0.531 nan 8.210 nan 0.000 0.427 146 R N 5.350 125.876 120.500 0.044 0.000 2.229 146 R HA 0.727 5.067 4.340 -0.000 0.000 0.332 146 R C -1.835 174.484 176.300 0.031 0.000 0.989 146 R CA -0.353 55.767 56.100 0.034 0.000 0.842 146 R CB 0.969 31.282 30.300 0.021 0.000 1.119 146 R HN 0.809 nan 8.270 nan 0.000 0.456 147 L N 4.831 126.074 121.223 0.033 0.000 2.334 147 L HA 0.598 4.938 4.340 -0.000 0.000 0.273 147 L C -0.305 176.580 176.870 0.026 0.000 1.013 147 L CA -0.912 53.941 54.840 0.022 0.000 0.816 147 L CB 1.824 43.890 42.059 0.012 0.000 1.278 147 L HN 0.742 nan 8.230 nan 0.000 0.431 148 K N 0.754 121.168 120.400 0.023 0.000 2.509 148 K HA 0.594 4.914 4.320 -0.000 0.000 0.266 148 K C -0.535 176.087 176.600 0.037 0.000 0.987 148 K CA -0.868 55.437 56.287 0.030 0.000 0.868 148 K CB 2.022 34.538 32.500 0.026 0.000 1.421 148 K HN 0.718 nan 8.250 nan 0.000 0.444 149 N N -0.733 117.994 118.700 0.043 0.000 1.175 149 N HA -0.409 4.331 4.740 -0.000 0.000 0.114 149 N C 0.495 176.064 175.510 0.099 0.000 0.804 149 N CA 1.538 54.626 53.050 0.064 0.000 0.858 149 N CB -1.142 37.384 38.487 0.064 0.000 1.032 149 N HN 0.708 nan 8.380 nan 0.000 0.617 150 Y N 2.166 122.448 120.300 -0.029 0.000 2.040 150 Y HA -0.250 4.300 4.550 -0.000 0.000 0.275 150 Y C 2.411 178.289 175.900 -0.037 0.000 1.171 150 Y CA 2.559 60.636 58.100 -0.038 0.000 1.123 150 Y CB -0.595 37.838 38.460 -0.045 0.000 0.963 150 Y HN 0.398 nan 8.280 nan 0.000 0.493 151 E N -1.115 119.059 120.200 -0.042 0.000 2.097 151 E HA -0.265 4.085 4.350 -0.000 0.000 0.196 151 E C 2.461 178.991 176.600 -0.117 0.000 1.000 151 E CA 1.480 57.798 56.400 -0.137 0.000 0.804 151 E CB -0.422 29.248 29.700 -0.051 0.000 0.740 151 E HN 0.409 nan 8.360 nan 0.000 0.454 152 S N 0.581 116.253 115.700 -0.047 0.000 2.368 152 S HA -0.154 4.316 4.470 -0.000 0.000 0.225 152 S C 1.997 176.569 174.600 -0.046 0.000 1.030 152 S CA 0.928 59.115 58.200 -0.020 0.000 0.999 152 S CB -0.174 63.038 63.200 0.021 0.000 0.844 152 S HN 0.192 nan 8.310 nan 0.000 0.459 153 I N 0.981 121.508 120.570 -0.071 0.000 2.252 153 I HA -0.113 4.057 4.170 -0.000 0.000 0.245 153 I C 2.289 178.331 176.117 -0.126 0.000 1.102 153 I CA 0.911 62.162 61.300 -0.082 0.000 1.385 153 I CB -0.350 37.622 38.000 -0.047 0.000 1.064 153 I HN 0.206 nan 8.210 nan 0.000 0.414 154 V N 0.359 120.111 119.914 -0.270 0.000 2.343 154 V HA -0.232 3.888 4.120 -0.000 0.000 0.247 154 V C 2.410 178.438 176.094 -0.110 0.000 1.051 154 V CA 1.488 63.619 62.300 -0.281 0.000 1.036 154 V CB -0.409 31.141 31.823 -0.454 0.000 0.654 154 V HN 0.236 nan 8.190 nan 0.000 0.451 155 V N -0.496 119.358 119.914 -0.099 0.000 2.358 155 V HA -0.298 3.822 4.120 -0.000 0.000 0.246 155 V C 2.453 178.543 176.094 -0.008 0.000 1.047 155 V CA 1.957 64.228 62.300 -0.049 0.000 1.035 155 V CB -0.696 31.097 31.823 -0.049 0.000 0.658 155 V HN 0.574 nan 8.190 nan 0.000 0.452 156 Q N -0.786 119.007 119.800 -0.011 0.000 2.124 156 Q HA -0.272 4.068 4.340 -0.000 0.000 0.202 156 Q C 2.174 178.166 176.000 -0.013 0.000 0.977 156 Q CA 2.130 57.923 55.803 -0.016 0.000 0.850 156 Q CB -0.307 28.399 28.738 -0.053 0.000 0.901 156 Q HN 0.821 nan 8.270 nan 0.000 0.429 157 H N 0.567 119.578 119.070 -0.097 0.000 2.321 157 H HA -0.122 4.434 4.556 -0.000 0.000 0.300 157 H C 1.832 177.086 175.328 -0.123 0.000 1.087 157 H CA 1.585 57.565 56.048 -0.113 0.000 1.319 157 H CB 0.390 30.085 29.762 -0.112 0.000 1.379 157 H HN 0.101 nan 8.280 nan 0.000 0.501 158 E N 0.450 120.744 120.200 0.156 0.000 2.106 158 E HA -0.111 4.239 4.350 -0.000 0.000 0.192 158 E C 2.479 179.133 176.600 0.091 0.000 0.984 158 E CA 0.924 57.428 56.400 0.175 0.000 0.806 158 E CB -0.142 29.628 29.700 0.116 0.000 0.750 158 E HN 0.635 nan 8.360 nan 0.000 0.458 159 I N 1.318 121.908 120.570 0.033 0.000 2.493 159 I HA -0.215 3.955 4.170 -0.000 0.000 0.254 159 I C 1.653 177.774 176.117 0.006 0.000 1.160 159 I CA 0.854 62.170 61.300 0.027 0.000 1.445 159 I CB -0.180 37.834 38.000 0.024 0.000 1.086 159 I HN -0.068 nan 8.210 nan 0.000 0.433 160 D N 0.087 120.454 120.400 -0.055 0.000 2.178 160 D HA -0.181 4.459 4.640 -0.000 0.000 0.201 160 D C 2.114 178.360 176.300 -0.090 0.000 0.980 160 D CA 1.168 55.109 54.000 -0.099 0.000 0.842 160 D CB -0.212 40.480 40.800 -0.180 0.000 0.948 160 D HN 0.329 nan 8.370 nan 0.000 0.472 161 H N 0.409 119.440 119.070 -0.064 0.000 2.387 161 H HA -0.048 4.508 4.556 -0.000 0.000 0.299 161 H C 2.071 177.379 175.328 -0.033 0.000 1.090 161 H CA 0.864 56.881 56.048 -0.052 0.000 1.332 161 H CB -0.255 29.494 29.762 -0.021 0.000 1.386 161 H HN 0.340 nan 8.280 nan 0.000 0.516 162 I N -1.848 118.788 120.570 0.111 0.000 3.646 162 I HA 0.023 4.193 4.170 -0.000 0.000 0.301 162 I C 0.260 176.400 176.117 0.038 0.000 1.276 162 I CA 0.712 62.047 61.300 0.059 0.000 1.254 162 I CB 0.028 38.057 38.000 0.047 0.000 1.020 162 I HN -0.066 nan 8.210 nan 0.000 0.473 163 N N 1.496 120.214 118.700 0.028 0.000 2.197 163 N HA 0.182 4.922 4.740 -0.000 0.000 0.228 163 N C 1.187 176.693 175.510 -0.006 0.000 1.212 163 N CA 0.747 53.803 53.050 0.010 0.000 0.883 163 N CB 1.277 39.767 38.487 0.005 0.000 1.107 163 N HN 0.533 nan 8.380 nan 0.000 0.519 164 G N 0.588 109.390 108.800 0.004 0.000 2.160 164 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.251 164 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.251 164 G C -0.182 174.683 174.900 -0.058 0.000 1.008 164 G CA 0.327 45.421 45.100 -0.009 0.000 0.724 164 G HN 0.175 nan 8.290 nan 0.000 0.514 165 V N 1.997 121.852 119.914 -0.099 0.000 2.398 165 V HA 0.673 4.793 4.120 -0.000 0.000 0.286 165 V C 0.536 176.433 176.094 -0.328 0.000 1.026 165 V CA -0.750 61.425 62.300 -0.207 0.000 0.868 165 V CB 1.629 33.340 31.823 -0.186 0.000 0.982 165 V HN 0.298 nan 8.190 nan 0.000 0.443 166 M N 4.348 123.668 119.600 -0.465 0.000 2.363 166 M HA 0.333 4.813 4.480 -0.000 0.000 0.343 166 M C 0.992 176.812 176.300 -0.800 0.000 1.165 166 M CA -0.723 54.153 55.300 -0.707 0.000 1.046 166 M CB 1.240 33.220 32.600 -1.034 0.000 1.648 166 M HN 0.774 nan 8.290 nan 0.000 0.452 167 F N 2.894 122.439 119.950 -0.675 0.000 2.087 167 F HA -0.306 4.221 4.527 0.000 0.000 0.299 167 F C 1.731 177.396 175.800 -0.226 0.000 1.100 167 F CA 1.825 59.625 58.000 -0.333 0.000 1.226 167 F CB -1.460 37.444 39.000 -0.160 0.000 0.983 167 F HN 0.647 nan 8.300 nan 0.000 0.479 168 Y N -0.076 119.515 120.300 -1.180 0.000 2.651 168 Y HA 0.020 4.570 4.550 -0.000 0.000 0.296 168 Y C 1.480 177.152 175.900 -0.379 0.000 1.150 168 Y CA 0.280 57.919 58.100 -0.769 0.000 1.348 168 Y CB -1.894 36.050 38.460 -0.860 0.000 0.983 168 Y HN 0.119 nan 8.280 nan 0.000 0.555 169 D N -0.089 120.066 120.400 -0.409 0.000 2.219 169 D HA -0.146 4.494 4.640 -0.000 0.000 0.205 169 D C 1.507 177.628 176.300 -0.298 0.000 0.970 169 D CA 1.292 55.101 54.000 -0.318 0.000 0.851 169 D CB -0.341 40.167 40.800 -0.486 0.000 0.943 169 D HN 0.595 nan 8.370 nan 0.000 0.488 170 H N -0.380 118.636 119.070 -0.090 0.000 2.547 170 H HA 0.187 4.743 4.556 -0.000 0.000 0.266 170 H C 0.575 175.893 175.328 -0.015 0.000 0.988 170 H CA 0.194 56.214 56.048 -0.046 0.000 1.147 170 H CB 0.712 30.452 29.762 -0.036 0.000 1.365 170 H HN 0.170 nan 8.280 nan 0.000 0.589 171 I N 1.511 122.119 120.570 0.063 0.000 2.354 171 I HA 0.066 4.236 4.170 -0.000 0.000 0.292 171 I C 0.616 176.723 176.117 -0.018 0.000 0.989 171 I CA -0.444 60.872 61.300 0.026 0.000 1.188 171 I CB 1.496 39.506 38.000 0.016 0.000 1.342 171 I HN 0.020 nan 8.210 nan 0.000 0.457 172 N N 6.436 125.121 118.700 -0.025 0.000 2.448 172 N HA -0.016 4.724 4.740 -0.000 0.000 0.250 172 N C 1.024 176.500 175.510 -0.057 0.000 1.136 172 N CA -0.461 52.571 53.050 -0.030 0.000 0.953 172 N CB 0.569 39.048 38.487 -0.013 0.000 1.251 172 N HN 0.638 nan 8.380 nan 0.000 0.502 173 D N 2.725 123.089 120.400 -0.060 0.000 2.315 173 D HA -0.253 4.387 4.640 -0.000 0.000 0.211 173 D C 0.513 176.781 176.300 -0.053 0.000 0.977 173 D CA 1.321 55.279 54.000 -0.071 0.000 0.894 173 D CB 0.176 40.934 40.800 -0.069 0.000 0.910 173 D HN 0.694 nan 8.370 nan 0.000 0.490 174 Q N -0.771 119.008 119.800 -0.036 0.000 2.319 174 Q HA 0.106 4.446 4.340 -0.000 0.000 0.209 174 Q C 0.197 176.193 176.000 -0.006 0.000 0.884 174 Q CA -0.076 55.717 55.803 -0.017 0.000 0.938 174 Q CB 0.621 29.352 28.738 -0.011 0.000 1.098 174 Q HN 0.059 nan 8.270 nan 0.000 0.517 175 N N 0.467 119.157 118.700 -0.017 0.000 2.752 175 N HA 0.183 4.923 4.740 -0.000 0.000 0.260 175 N C -2.384 173.091 175.510 -0.059 0.000 1.562 175 N CA -1.456 51.593 53.050 -0.002 0.000 0.788 175 N CB 1.413 39.914 38.487 0.022 0.000 1.192 175 N HN -0.125 nan 8.380 nan 0.000 0.503 176 P HA 0.059 nan 4.420 nan 0.000 0.218 176 P C 0.280 177.170 177.300 -0.683 0.000 1.149 176 P CA 1.097 63.911 63.100 -0.475 0.000 0.817 176 P CB 0.120 31.391 31.700 -0.714 0.000 0.785 177 F N -1.452 118.437 119.950 -0.101 0.000 2.708 177 F HA 0.413 4.940 4.527 -0.000 0.000 0.300 177 F C 0.983 176.853 175.800 0.116 0.000 1.118 177 F CA -0.920 56.994 58.000 -0.144 0.000 1.307 177 F CB -0.599 38.220 39.000 -0.302 0.000 0.986 177 F HN -0.235 nan 8.300 nan 0.000 0.522 178 A N 1.746 124.686 122.820 0.201 0.000 2.450 178 A HA 0.604 4.924 4.320 -0.000 0.000 0.255 178 A C -0.359 177.349 177.584 0.207 0.000 1.096 178 A CA 0.205 52.349 52.037 0.178 0.000 0.778 178 A CB 0.203 19.265 19.000 0.102 0.000 1.031 178 A HN 0.407 nan 8.150 nan 0.000 0.494 179 L N 2.425 123.752 121.223 0.174 0.000 2.455 179 L HA 0.381 4.721 4.340 -0.000 0.000 0.264 179 L C -0.005 176.913 176.870 0.079 0.000 0.968 179 L CA -0.706 54.209 54.840 0.125 0.000 0.827 179 L CB 2.382 44.513 42.059 0.119 0.000 1.317 179 L HN 0.768 nan 8.230 nan 0.000 0.407 180 K N 1.117 121.550 120.400 0.054 0.000 2.102 180 K HA 0.313 4.633 4.320 -0.000 0.000 0.244 180 K C -0.315 176.305 176.600 0.033 0.000 1.021 180 K CA -0.747 55.565 56.287 0.042 0.000 0.913 180 K CB 0.763 33.285 32.500 0.036 0.000 1.062 180 K HN 0.506 nan 8.250 nan 0.000 0.485 181 E N -0.242 119.975 120.200 0.028 0.000 2.436 181 E HA -0.067 4.283 4.350 -0.000 0.000 0.262 181 E C 0.938 177.548 176.600 0.016 0.000 1.063 181 E CA 0.687 57.100 56.400 0.022 0.000 0.944 181 E CB 0.167 29.879 29.700 0.020 0.000 0.950 181 E HN 0.836 nan 8.360 nan 0.000 0.444 182 G N 1.594 110.400 108.800 0.010 0.000 2.507 182 G HA2 -0.377 3.583 3.960 -0.000 0.000 0.240 182 G HA3 -0.377 3.583 3.960 -0.000 0.000 0.240 182 G C 0.562 175.460 174.900 -0.003 0.000 1.119 182 G CA 0.242 45.345 45.100 0.005 0.000 0.664 182 G HN 0.710 nan 8.290 nan 0.000 0.516 183 V N 2.312 122.223 119.914 -0.005 0.000 2.717 183 V HA 0.180 4.300 4.120 -0.000 0.000 0.302 183 V C 0.846 176.915 176.094 -0.041 0.000 1.097 183 V CA 0.912 63.199 62.300 -0.021 0.000 1.262 183 V CB 0.341 32.145 31.823 -0.031 0.000 0.846 183 V HN 0.529 nan 8.190 nan 0.000 0.485 184 L N 7.082 128.284 121.223 -0.036 0.000 2.313 184 L HA 0.385 4.725 4.340 -0.000 0.000 0.282 184 L C 0.036 176.863 176.870 -0.070 0.000 1.092 184 L CA 0.171 54.986 54.840 -0.041 0.000 0.831 184 L CB 1.556 43.603 42.059 -0.020 0.000 1.159 184 L HN 0.697 nan 8.230 nan 0.000 0.442 185 V N 6.970 126.828 119.914 -0.093 0.000 2.348 185 V HA 0.409 4.529 4.120 -0.000 0.000 0.270 185 V C 0.182 176.229 176.094 -0.078 0.000 1.037 185 V CA -0.330 61.891 62.300 -0.132 0.000 0.872 185 V CB 0.831 32.532 31.823 -0.202 0.000 1.002 185 V HN 0.509 nan 8.190 nan 0.000 0.464 186 I N 8.001 128.536 120.570 -0.059 0.000 2.365 186 I HA 0.595 4.765 4.170 -0.000 0.000 0.291 186 I C 0.271 176.359 176.117 -0.049 0.000 1.004 186 I CA 0.053 61.328 61.300 -0.040 0.000 1.311 186 I CB 0.931 38.927 38.000 -0.007 0.000 1.401 186 I HN 0.897 nan 8.210 nan 0.000 0.491 187 E N 0.000 120.162 120.200 -0.064 0.000 2.725 187 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 187 E CA 0.000 56.359 56.400 -0.068 0.000 0.976 187 E CB 0.000 29.684 29.700 -0.027 0.000 0.812 187 E HN 0.000 nan 8.360 nan 0.000 0.440