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 1ywq_1_A DATA FIRST_RESID 2 DATA SEQUENCE SATTTNLKEA IVNRRSIRKV TKNDAITKER IEEVLKTALH APTSFNMQSG DATA SEQUENCE RMVVLMDGEH EKFWDIVKET LRARVPAENF EATVERLKGF HAGVGTVLFF DATA SEQUENCE EDQATVEKMQ ENAPLYKDQF PFWSHQGNAM LQHTVWMLLS AEGIGASLQH DATA SEQUENCE YNPIVDAEVK ETWNIPAEWS LVGQMPFGEP NEQPAERTFL PTEDVVKFY 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.591 174.600 -0.015 0.000 1.055 2 S CA 0.000 58.194 58.200 -0.011 0.000 1.107 2 S CB 0.000 63.197 63.200 -0.006 0.000 0.593 3 A N 0.501 123.309 122.820 -0.020 0.000 2.251 3 A HA 0.358 4.672 4.320 -0.009 0.000 0.209 3 A C 1.513 179.081 177.584 -0.027 0.000 1.187 3 A CA 1.184 53.206 52.037 -0.024 0.000 0.823 3 A CB -0.461 18.522 19.000 -0.029 0.000 0.846 3 A HN 0.443 nan 8.150 nan 0.000 0.486 4 T N -1.368 113.172 114.554 -0.024 0.000 3.000 4 T HA 0.001 4.345 4.350 -0.009 0.000 0.248 4 T C 1.925 176.613 174.700 -0.020 0.000 1.034 4 T CA 1.222 63.308 62.100 -0.024 0.000 1.060 4 T CB 0.010 68.865 68.868 -0.022 0.000 0.983 4 T HN 0.419 nan 8.240 nan 0.000 0.482 5 T N 2.982 117.526 114.554 -0.017 0.000 2.542 5 T HA -0.073 4.272 4.350 -0.009 0.000 0.257 5 T C 1.298 175.989 174.700 -0.015 0.000 1.111 5 T CA 1.596 63.688 62.100 -0.014 0.000 1.203 5 T CB -0.875 67.987 68.868 -0.010 0.000 0.866 5 T HN 0.603 nan 8.240 nan 0.000 0.399 6 T N 3.777 118.322 114.554 -0.015 0.000 2.934 6 T HA 0.126 4.470 4.350 -0.009 0.000 0.306 6 T C 0.239 174.927 174.700 -0.021 0.000 1.042 6 T CA -0.779 61.311 62.100 -0.017 0.000 1.145 6 T CB 0.037 68.895 68.868 -0.017 0.000 0.982 6 T HN 0.516 nan 8.240 nan 0.000 0.544 7 N N 3.150 121.838 118.700 -0.020 0.000 2.413 7 N HA 0.068 4.803 4.740 -0.009 0.000 0.266 7 N C 1.076 176.571 175.510 -0.024 0.000 1.238 7 N CA -0.926 52.111 53.050 -0.022 0.000 0.972 7 N CB 0.772 39.248 38.487 -0.019 0.000 1.210 7 N HN 0.481 nan 8.380 nan 0.000 0.547 8 L N 0.974 122.182 121.223 -0.024 0.000 1.956 8 L HA -0.195 4.139 4.340 -0.009 0.000 0.216 8 L C 2.567 179.423 176.870 -0.022 0.000 1.073 8 L CA 2.171 56.996 54.840 -0.025 0.000 0.762 8 L CB -1.162 40.885 42.059 -0.021 0.000 0.889 8 L HN 0.892 nan 8.230 nan 0.000 0.433 9 K N -0.669 119.720 120.400 -0.018 0.000 2.074 9 K HA -0.249 4.065 4.320 -0.009 0.000 0.209 9 K C 1.922 178.511 176.600 -0.020 0.000 1.048 9 K CA 2.160 58.437 56.287 -0.017 0.000 0.926 9 K CB -0.207 32.282 32.500 -0.018 0.000 0.713 9 K HN 0.598 nan 8.250 nan 0.000 0.444 10 E N -0.260 119.928 120.200 -0.021 0.000 2.106 10 E HA -0.160 4.184 4.350 -0.009 0.000 0.192 10 E C 2.017 178.602 176.600 -0.026 0.000 0.984 10 E CA 0.865 57.252 56.400 -0.022 0.000 0.806 10 E CB -0.117 29.571 29.700 -0.019 0.000 0.750 10 E HN 0.460 nan 8.360 nan 0.000 0.458 11 A N 1.317 124.118 122.820 -0.032 0.000 1.940 11 A HA -0.184 4.131 4.320 -0.009 0.000 0.219 11 A C 2.157 179.707 177.584 -0.057 0.000 1.176 11 A CA 1.128 53.138 52.037 -0.046 0.000 0.631 11 A CB -0.564 18.405 19.000 -0.052 0.000 0.814 11 A HN 0.139 nan 8.150 nan 0.000 0.446 12 I N -0.714 119.834 120.570 -0.036 0.000 2.233 12 I HA -0.160 4.005 4.170 -0.009 0.000 0.243 12 I C 2.191 178.305 176.117 -0.005 0.000 1.093 12 I CA 1.045 62.339 61.300 -0.010 0.000 1.380 12 I CB -0.317 37.694 38.000 0.018 0.000 1.067 12 I HN 0.132 nan 8.210 nan 0.000 0.413 13 V N 1.071 120.979 119.914 -0.010 0.000 2.591 13 V HA -0.124 3.990 4.120 -0.009 0.000 0.249 13 V C 1.702 177.789 176.094 -0.011 0.000 1.053 13 V CA 1.422 63.719 62.300 -0.005 0.000 1.068 13 V CB -0.708 31.105 31.823 -0.017 0.000 0.689 13 V HN 0.438 nan 8.190 nan 0.000 0.462 14 N N -0.075 118.609 118.700 -0.025 0.000 2.373 14 N HA 0.006 4.741 4.740 -0.009 0.000 0.181 14 N C 1.117 176.598 175.510 -0.049 0.000 1.082 14 N CA 0.126 53.161 53.050 -0.025 0.000 0.885 14 N CB -0.091 38.386 38.487 -0.017 0.000 0.977 14 N HN 0.338 nan 8.380 nan 0.000 0.462 15 R N 2.258 122.700 120.500 -0.098 0.000 2.370 15 R HA 0.090 4.425 4.340 -0.009 0.000 0.309 15 R C -0.530 175.623 176.300 -0.244 0.000 1.059 15 R CA 0.226 56.208 56.100 -0.197 0.000 0.981 15 R CB 0.308 30.426 30.300 -0.304 0.000 0.972 15 R HN -0.082 nan 8.270 nan 0.000 0.437 16 R N 1.877 122.273 120.500 -0.174 0.000 2.855 16 R HA 0.304 4.639 4.340 -0.009 0.000 0.266 16 R C -0.733 175.609 176.300 0.069 0.000 1.034 16 R CA -0.984 55.059 56.100 -0.096 0.000 0.944 16 R CB 1.800 32.105 30.300 0.008 0.000 1.219 16 R HN 0.553 nan 8.270 nan 0.000 0.474 17 S N 1.689 117.504 115.700 0.193 0.000 2.439 17 S HA 0.366 4.830 4.470 -0.009 0.000 0.282 17 S C 0.179 174.966 174.600 0.311 0.000 1.170 17 S CA -0.456 58.028 58.200 0.474 0.000 1.054 17 S CB 0.165 63.634 63.200 0.449 0.000 0.956 17 S HN 0.222 nan 8.310 nan 0.000 0.490 18 I N 4.317 125.084 120.570 0.329 0.000 2.371 18 I HA 0.290 4.454 4.170 -0.009 0.000 0.282 18 I C 1.157 177.415 176.117 0.236 0.000 1.031 18 I CA -0.160 61.276 61.300 0.228 0.000 1.180 18 I CB 0.835 38.957 38.000 0.202 0.000 1.336 18 I HN 0.628 nan 8.210 nan 0.000 0.467 19 R N 3.629 124.264 120.500 0.224 0.000 2.299 19 R HA 0.119 4.453 4.340 -0.009 0.000 0.197 19 R C -0.010 176.391 176.300 0.168 0.000 0.971 19 R CA 0.415 56.698 56.100 0.304 0.000 1.030 19 R CB 0.315 30.783 30.300 0.281 0.000 0.932 19 R HN 0.406 nan 8.270 nan 0.000 0.477 20 K N 1.316 121.770 120.400 0.091 0.000 2.502 20 K HA 0.287 4.602 4.320 -0.009 0.000 0.254 20 K C -1.081 175.551 176.600 0.054 0.000 0.947 20 K CA -0.495 55.800 56.287 0.013 0.000 0.834 20 K CB 2.442 34.929 32.500 -0.021 0.000 1.112 20 K HN -0.145 nan 8.250 nan 0.000 0.427 21 V N -0.571 119.375 119.914 0.052 0.000 2.789 21 V HA 0.625 4.739 4.120 -0.009 0.000 0.311 21 V C 0.086 176.198 176.094 0.030 0.000 1.073 21 V CA -0.753 61.581 62.300 0.057 0.000 0.921 21 V CB 1.428 33.300 31.823 0.081 0.000 1.009 21 V HN 0.835 nan 8.190 nan 0.000 0.426 22 T N 1.228 115.800 114.554 0.030 0.000 2.864 22 T HA 0.625 4.969 4.350 -0.009 0.000 0.276 22 T C -0.114 174.593 174.700 0.013 0.000 1.006 22 T CA -0.801 61.312 62.100 0.023 0.000 0.970 22 T CB 1.351 70.234 68.868 0.025 0.000 1.420 22 T HN 0.797 nan 8.240 nan 0.000 0.601 23 K N 0.671 121.080 120.400 0.015 0.000 2.106 23 K HA 0.568 4.882 4.320 -0.009 0.000 0.246 23 K C -0.632 175.981 176.600 0.022 0.000 0.987 23 K CA -0.880 55.411 56.287 0.008 0.000 0.904 23 K CB 0.713 33.218 32.500 0.009 0.000 1.071 23 K HN 0.635 nan 8.250 nan 0.000 0.453 24 N N 0.907 119.622 118.700 0.025 0.000 2.666 24 N HA 0.035 4.770 4.740 -0.009 0.000 0.260 24 N C -1.019 174.510 175.510 0.032 0.000 1.077 24 N CA -0.208 52.861 53.050 0.031 0.000 1.026 24 N CB 1.549 40.060 38.487 0.040 0.000 1.653 24 N HN 0.504 nan 8.380 nan 0.000 0.533 25 D N 1.913 122.329 120.400 0.028 0.000 2.363 25 D HA 0.052 4.687 4.640 -0.009 0.000 0.220 25 D C 1.400 177.716 176.300 0.028 0.000 0.994 25 D CA 0.503 54.519 54.000 0.027 0.000 0.890 25 D CB 0.393 41.207 40.800 0.023 0.000 0.906 25 D HN 0.627 nan 8.370 nan 0.000 0.530 26 A N 0.613 123.450 122.820 0.028 0.000 2.014 26 A HA -0.015 4.300 4.320 -0.009 0.000 0.218 26 A C 1.405 179.007 177.584 0.029 0.000 1.163 26 A CA 0.205 52.257 52.037 0.025 0.000 0.652 26 A CB -0.187 18.827 19.000 0.023 0.000 0.808 26 A HN 0.148 nan 8.150 nan 0.000 0.449 27 I N 2.621 123.217 120.570 0.043 0.000 2.293 27 I HA 0.097 4.262 4.170 -0.009 0.000 0.299 27 I C 0.489 176.643 176.117 0.062 0.000 1.153 27 I CA -0.123 61.212 61.300 0.058 0.000 1.302 27 I CB 0.080 38.144 38.000 0.107 0.000 1.460 27 I HN 0.276 nan 8.210 nan 0.000 0.552 28 T N 1.088 115.664 114.554 0.037 0.000 2.945 28 T HA 0.265 4.609 4.350 -0.009 0.000 0.286 28 T C 1.004 175.721 174.700 0.028 0.000 1.025 28 T CA -0.961 61.159 62.100 0.034 0.000 1.039 28 T CB 2.199 71.079 68.868 0.021 0.000 1.068 28 T HN 0.577 nan 8.240 nan 0.000 0.497 29 K N 0.416 120.836 120.400 0.033 0.000 2.173 29 K HA -0.242 4.072 4.320 -0.009 0.000 0.207 29 K C 1.929 178.531 176.600 0.003 0.000 1.046 29 K CA 1.813 58.115 56.287 0.025 0.000 0.929 29 K CB -0.099 32.417 32.500 0.026 0.000 0.720 29 K HN 0.791 nan 8.250 nan 0.000 0.453 30 E N 0.951 121.153 120.200 0.003 0.000 2.047 30 E HA -0.199 4.145 4.350 -0.009 0.000 0.191 30 E C 2.022 178.612 176.600 -0.016 0.000 0.987 30 E CA 1.096 57.493 56.400 -0.005 0.000 0.799 30 E CB 0.015 29.715 29.700 -0.000 0.000 0.752 30 E HN 0.352 nan 8.360 nan 0.000 0.449 31 R N 0.076 120.565 120.500 -0.019 0.000 2.081 31 R HA -0.109 4.226 4.340 -0.009 0.000 0.235 31 R C 2.497 178.758 176.300 -0.064 0.000 1.131 31 R CA 1.285 57.364 56.100 -0.034 0.000 0.960 31 R CB -0.215 30.067 30.300 -0.030 0.000 0.856 31 R HN 0.271 nan 8.270 nan 0.000 0.436 32 I N 0.975 121.496 120.570 -0.081 0.000 2.226 32 I HA -0.233 3.932 4.170 -0.009 0.000 0.245 32 I C 2.248 178.308 176.117 -0.095 0.000 1.100 32 I CA 1.425 62.641 61.300 -0.140 0.000 1.374 32 I CB -1.003 36.916 38.000 -0.135 0.000 1.057 32 I HN 0.167 nan 8.210 nan 0.000 0.413 33 E N 1.230 121.397 120.200 -0.054 0.000 2.049 33 E HA -0.271 4.074 4.350 -0.009 0.000 0.198 33 E C 2.056 178.638 176.600 -0.030 0.000 1.007 33 E CA 1.861 58.239 56.400 -0.035 0.000 0.809 33 E CB -0.019 29.669 29.700 -0.019 0.000 0.749 33 E HN 0.400 nan 8.360 nan 0.000 0.450 34 E N -0.762 119.420 120.200 -0.030 0.000 2.058 34 E HA -0.179 4.165 4.350 -0.009 0.000 0.194 34 E C 2.097 178.682 176.600 -0.024 0.000 0.997 34 E CA 1.555 57.942 56.400 -0.021 0.000 0.801 34 E CB -0.113 29.573 29.700 -0.023 0.000 0.746 34 E HN 0.124 nan 8.360 nan 0.000 0.450 35 V N 0.564 120.451 119.914 -0.046 0.000 2.282 35 V HA -0.273 3.841 4.120 -0.009 0.000 0.249 35 V C 2.109 178.190 176.094 -0.023 0.000 1.057 35 V CA 1.468 63.741 62.300 -0.046 0.000 1.032 35 V CB -0.433 31.337 31.823 -0.089 0.000 0.645 35 V HN 0.236 nan 8.190 nan 0.000 0.447 36 L N -0.249 120.953 121.223 -0.034 0.000 2.141 36 L HA -0.115 4.219 4.340 -0.009 0.000 0.209 36 L C 2.349 179.229 176.870 0.017 0.000 1.094 36 L CA 1.791 56.622 54.840 -0.014 0.000 0.763 36 L CB -0.892 41.140 42.059 -0.044 0.000 0.908 36 L HN 0.315 nan 8.230 nan 0.000 0.437 37 K N -1.285 119.127 120.400 0.020 0.000 2.155 37 K HA -0.115 4.199 4.320 -0.009 0.000 0.203 37 K C 1.859 178.533 176.600 0.124 0.000 1.052 37 K CA 1.465 57.782 56.287 0.051 0.000 0.948 37 K CB 0.083 32.607 32.500 0.040 0.000 0.728 37 K HN 0.256 nan 8.250 nan 0.000 0.448 38 T N 0.424 115.032 114.554 0.090 0.000 2.770 38 T HA -0.021 4.324 4.350 -0.009 0.000 0.263 38 T C 1.839 176.629 174.700 0.150 0.000 1.039 38 T CA 1.076 63.235 62.100 0.099 0.000 1.142 38 T CB -0.208 68.659 68.868 -0.002 0.000 0.868 38 T HN 0.348 nan 8.240 nan 0.000 0.435 39 A N 1.375 124.249 122.820 0.091 0.000 1.978 39 A HA 0.017 4.331 4.320 -0.009 0.000 0.220 39 A C 2.083 179.730 177.584 0.105 0.000 1.170 39 A CA 1.105 53.196 52.037 0.090 0.000 0.636 39 A CB -0.942 18.108 19.000 0.082 0.000 0.810 39 A HN 0.500 nan 8.150 nan 0.000 0.448 40 L N -1.066 120.213 121.223 0.094 0.000 2.633 40 L HA -0.109 4.225 4.340 -0.009 0.000 0.235 40 L C 1.619 178.472 176.870 -0.029 0.000 1.163 40 L CA 0.459 55.315 54.840 0.027 0.000 0.859 40 L CB -0.466 41.582 42.059 -0.017 0.000 0.973 40 L HN 0.455 nan 8.230 nan 0.000 0.451 41 H N -0.615 118.457 119.070 0.004 0.000 2.548 41 H HA 0.235 4.788 4.556 -0.006 0.000 0.265 41 H C 1.235 176.562 175.328 -0.001 0.000 0.969 41 H CA 0.163 56.210 56.048 -0.002 0.000 1.155 41 H CB 0.140 29.899 29.762 -0.006 0.000 1.394 41 H HN 0.285 nan 8.280 nan 0.000 0.570 42 A N 2.342 125.217 122.820 0.093 0.000 2.498 42 A HA 0.220 4.534 4.320 -0.009 0.000 0.239 42 A C -1.779 175.819 177.584 0.024 0.000 1.068 42 A CA -1.012 51.060 52.037 0.059 0.000 0.766 42 A CB -0.010 19.026 19.000 0.061 0.000 1.003 42 A HN 0.164 nan 8.150 nan 0.000 0.497 43 P HA 0.422 nan 4.420 nan 0.000 0.279 43 P C -0.547 176.742 177.300 -0.019 0.000 1.252 43 P CA -0.059 63.029 63.100 -0.020 0.000 0.811 43 P CB 1.224 32.899 31.700 -0.042 0.000 1.035 44 T N -2.985 111.554 114.554 -0.024 0.000 2.900 44 T HA 0.434 4.778 4.350 -0.009 0.000 0.295 44 T C -0.015 174.680 174.700 -0.009 0.000 1.044 44 T CA -0.820 61.283 62.100 0.006 0.000 0.995 44 T CB 0.668 69.560 68.868 0.040 0.000 1.072 44 T HN 0.426 nan 8.240 nan 0.000 0.473 45 S N 1.061 116.771 115.700 0.017 0.000 2.544 45 S HA 0.268 4.732 4.470 -0.009 0.000 0.290 45 S C 0.209 175.001 174.600 0.320 0.000 1.276 45 S CA -0.576 57.621 58.200 -0.003 0.000 1.075 45 S CB -1.044 62.191 63.200 0.058 0.000 0.849 45 S HN 0.881 nan 8.310 nan 0.000 0.494 46 F N 0.502 120.429 119.950 -0.039 0.000 3.069 46 F HA -0.275 4.246 4.527 -0.009 0.000 0.285 46 F C 1.034 176.849 175.800 0.025 0.000 0.827 46 F CA 0.952 58.977 58.000 0.043 0.000 1.108 46 F CB -2.493 36.623 39.000 0.193 0.000 1.252 46 F HN 0.967 nan 8.300 nan 0.000 0.483 47 N N -0.173 118.591 118.700 0.107 0.000 2.708 47 N HA -0.287 4.448 4.740 -0.009 0.000 0.249 47 N C 1.071 176.632 175.510 0.085 0.000 1.097 47 N CA 1.394 54.480 53.050 0.059 0.000 0.710 47 N CB -0.864 37.638 38.487 0.025 0.000 1.032 47 N HN 0.699 nan 8.380 nan 0.000 0.551 48 M N -1.956 117.725 119.600 0.136 0.000 2.460 48 M HA -0.067 4.408 4.480 -0.009 0.000 0.263 48 M C 0.430 176.751 176.300 0.036 0.000 1.071 48 M CA 1.479 56.833 55.300 0.089 0.000 1.096 48 M CB -0.264 32.398 32.600 0.103 0.000 1.408 48 M HN 0.237 nan 8.290 nan 0.000 0.463 49 Q N 1.644 121.463 119.800 0.032 0.000 2.423 49 Q HA -0.169 4.165 4.340 -0.009 0.000 0.332 49 Q C 0.687 176.668 176.000 -0.032 0.000 1.355 49 Q CA 0.395 56.196 55.803 -0.004 0.000 0.947 49 Q CB -1.902 26.824 28.738 -0.021 0.000 1.189 49 Q HN 0.857 nan 8.270 nan 0.000 0.418 50 S N -1.748 113.939 115.700 -0.022 0.000 2.561 50 S HA 0.116 4.581 4.470 -0.009 0.000 0.225 50 S C 1.126 175.645 174.600 -0.135 0.000 0.977 50 S CA 0.008 58.166 58.200 -0.071 0.000 0.926 50 S CB 0.340 63.520 63.200 -0.033 0.000 0.769 50 S HN 0.584 nan 8.310 nan 0.000 0.533 51 G N 1.123 109.868 108.800 -0.092 0.000 2.491 51 G HA2 0.521 4.476 3.960 -0.009 0.000 0.242 51 G HA3 0.521 4.476 3.960 -0.009 0.000 0.242 51 G C -0.406 174.377 174.900 -0.196 0.000 1.266 51 G CA -0.520 44.524 45.100 -0.093 0.000 0.844 51 G HN 0.239 nan 8.290 nan 0.000 0.571 52 R N 0.283 120.643 120.500 -0.232 0.000 2.604 52 R HA 0.539 4.874 4.340 -0.009 0.000 0.281 52 R C -0.449 175.780 176.300 -0.118 0.000 1.020 52 R CA -0.514 55.353 56.100 -0.389 0.000 0.899 52 R CB 1.915 31.515 30.300 -1.167 0.000 1.205 52 R HN 0.550 nan 8.270 nan 0.000 0.450 53 M N 2.376 121.913 119.600 -0.104 0.000 2.326 53 M HA 0.507 4.982 4.480 -0.009 0.000 0.306 53 M C -1.000 175.270 176.300 -0.051 0.000 1.054 53 M CA -1.034 54.194 55.300 -0.120 0.000 0.922 53 M CB 2.478 34.930 32.600 -0.247 0.000 1.632 53 M HN 0.104 nan 8.290 nan 0.000 0.436 54 V N 4.289 124.190 119.914 -0.021 0.000 2.376 54 V HA 0.364 4.479 4.120 -0.009 0.000 0.287 54 V C -0.414 175.576 176.094 -0.172 0.000 1.015 54 V CA -0.766 61.507 62.300 -0.046 0.000 0.834 54 V CB 1.789 33.624 31.823 0.019 0.000 1.001 54 V HN 0.620 nan 8.190 nan 0.000 0.428 55 V N 6.827 126.651 119.914 -0.151 0.000 2.406 55 V HA 0.406 4.521 4.120 -0.009 0.000 0.272 55 V C 0.039 176.041 176.094 -0.154 0.000 1.043 55 V CA -0.382 61.839 62.300 -0.131 0.000 0.915 55 V CB 1.385 33.183 31.823 -0.043 0.000 0.988 55 V HN 0.599 nan 8.190 nan 0.000 0.466 56 L N 6.231 127.335 121.223 -0.199 0.000 2.272 56 L HA 0.568 4.903 4.340 -0.009 0.000 0.289 56 L C -0.116 176.729 176.870 -0.041 0.000 1.032 56 L CA -0.155 54.572 54.840 -0.189 0.000 0.810 56 L CB 1.297 43.144 42.059 -0.354 0.000 1.205 56 L HN 0.473 nan 8.230 nan 0.000 0.422 57 M N 1.907 121.512 119.600 0.009 0.000 2.508 57 M HA 0.296 4.771 4.480 -0.009 0.000 0.327 57 M C 0.522 176.861 176.300 0.065 0.000 1.160 57 M CA -0.488 54.820 55.300 0.014 0.000 0.980 57 M CB 1.888 34.508 32.600 0.032 0.000 1.693 57 M HN 0.632 nan 8.290 nan 0.000 0.452 58 D N 1.895 122.311 120.400 0.026 0.000 3.812 58 D HA -0.312 4.323 4.640 -0.009 0.000 0.480 58 D C 1.313 177.690 176.300 0.129 0.000 0.535 58 D CA 2.823 56.864 54.000 0.069 0.000 1.173 58 D CB -0.999 39.825 40.800 0.040 0.000 0.308 58 D HN 0.988 nan 8.370 nan 0.000 0.237 59 G N 0.932 109.795 108.800 0.105 0.000 2.529 59 G HA2 -0.312 3.643 3.960 -0.009 0.000 0.219 59 G HA3 -0.312 3.643 3.960 -0.009 0.000 0.219 59 G C 1.380 176.378 174.900 0.163 0.000 1.177 59 G CA 1.568 46.737 45.100 0.116 0.000 0.773 59 G HN 0.384 nan 8.290 nan 0.000 0.573 60 E N -0.037 120.285 120.200 0.204 0.000 2.208 60 E HA -0.053 4.292 4.350 -0.009 0.000 0.193 60 E C 1.995 178.766 176.600 0.285 0.000 0.988 60 E CA 1.010 57.604 56.400 0.322 0.000 0.828 60 E CB -0.346 29.562 29.700 0.347 0.000 0.763 60 E HN 0.736 nan 8.360 nan 0.000 0.478 61 H N 1.910 121.034 119.070 0.090 0.000 2.270 61 H HA -0.056 4.495 4.556 -0.008 0.000 0.299 61 H C 1.761 177.210 175.328 0.203 0.000 1.077 61 H CA 2.249 58.345 56.048 0.079 0.000 1.294 61 H CB 0.070 29.828 29.762 -0.006 0.000 1.371 61 H HN 0.097 nan 8.280 nan 0.000 0.491 62 E N 0.242 120.390 120.200 -0.086 0.000 2.118 62 E HA -0.211 4.134 4.350 -0.009 0.000 0.195 62 E C 2.221 178.851 176.600 0.050 0.000 0.992 62 E CA 1.104 57.338 56.400 -0.278 0.000 0.804 62 E CB -0.074 29.428 29.700 -0.330 0.000 0.741 62 E HN 0.498 nan 8.360 nan 0.000 0.458 63 K N 0.638 121.131 120.400 0.155 0.000 2.103 63 K HA -0.205 4.110 4.320 -0.009 0.000 0.207 63 K C 1.959 178.704 176.600 0.242 0.000 1.048 63 K CA 1.193 57.604 56.287 0.206 0.000 0.930 63 K CB -0.200 32.449 32.500 0.247 0.000 0.716 63 K HN 0.062 nan 8.250 nan 0.000 0.444 64 F N -0.029 120.013 119.950 0.152 0.000 2.075 64 F HA -0.138 4.384 4.527 -0.009 0.000 0.297 64 F C 1.362 177.009 175.800 -0.254 0.000 1.113 64 F CA 1.597 59.587 58.000 -0.016 0.000 1.218 64 F CB -0.552 38.227 39.000 -0.369 0.000 0.984 64 F HN 0.091 nan 8.300 nan 0.000 0.472 65 W N 0.960 122.161 121.300 -0.166 0.000 2.468 65 W HA -0.130 4.524 4.660 -0.009 0.000 0.262 65 W C 2.059 178.483 176.519 -0.157 0.000 1.241 65 W CA 0.857 58.051 57.345 -0.252 0.000 1.232 65 W CB -0.345 29.088 29.460 -0.044 0.000 1.124 65 W HN 0.019 nan 8.180 nan 0.000 0.597 66 D N -0.089 120.368 120.400 0.094 0.000 2.162 66 D HA -0.087 4.548 4.640 -0.009 0.000 0.203 66 D C 2.160 178.435 176.300 -0.042 0.000 0.967 66 D CA 1.053 55.098 54.000 0.074 0.000 0.840 66 D CB -0.374 40.491 40.800 0.109 0.000 0.972 66 D HN 0.169 nan 8.370 nan 0.000 0.482 67 I N 0.579 121.067 120.570 -0.137 0.000 2.226 67 I HA -0.227 3.937 4.170 -0.009 0.000 0.245 67 I C 2.350 178.321 176.117 -0.242 0.000 1.100 67 I CA 0.640 61.837 61.300 -0.172 0.000 1.374 67 I CB -0.098 37.797 38.000 -0.174 0.000 1.057 67 I HN -0.109 nan 8.210 nan 0.000 0.413 68 V N 1.025 120.666 119.914 -0.455 0.000 2.261 68 V HA -0.326 3.788 4.120 -0.009 0.000 0.246 68 V C 2.538 178.523 176.094 -0.181 0.000 1.047 68 V CA 2.065 64.101 62.300 -0.439 0.000 1.015 68 V CB -0.745 30.633 31.823 -0.742 0.000 0.642 68 V HN 0.425 nan 8.190 nan 0.000 0.446 69 K N -0.196 120.149 120.400 -0.091 0.000 2.044 69 K HA -0.250 4.064 4.320 -0.009 0.000 0.210 69 K C 2.144 178.823 176.600 0.130 0.000 1.049 69 K CA 1.851 58.158 56.287 0.034 0.000 0.927 69 K CB -0.101 32.433 32.500 0.058 0.000 0.713 69 K HN 0.406 nan 8.250 nan 0.000 0.443 70 E N -0.053 120.181 120.200 0.055 0.000 2.107 70 E HA -0.095 4.249 4.350 -0.009 0.000 0.191 70 E C 2.043 178.666 176.600 0.038 0.000 0.982 70 E CA 1.255 57.683 56.400 0.047 0.000 0.809 70 E CB -0.376 29.325 29.700 0.003 0.000 0.756 70 E HN 0.360 nan 8.360 nan 0.000 0.459 71 T N 1.737 116.301 114.554 0.015 0.000 2.821 71 T HA -0.040 4.304 4.350 -0.009 0.000 0.267 71 T C 2.050 176.794 174.700 0.074 0.000 1.046 71 T CA 0.637 62.753 62.100 0.027 0.000 1.139 71 T CB -0.100 68.773 68.868 0.007 0.000 0.871 71 T HN 0.081 nan 8.240 nan 0.000 0.454 72 L N 0.519 121.810 121.223 0.113 0.000 2.156 72 L HA 0.053 4.388 4.340 -0.009 0.000 0.208 72 L C 2.791 179.814 176.870 0.255 0.000 1.095 72 L CA 0.902 55.851 54.840 0.182 0.000 0.770 72 L CB -0.406 41.761 42.059 0.180 0.000 0.914 72 L HN 0.155 nan 8.230 nan 0.000 0.439 73 R N 0.654 121.315 120.500 0.269 0.000 2.152 73 R HA -0.153 4.182 4.340 -0.009 0.000 0.232 73 R C 1.966 178.237 176.300 -0.049 0.000 1.117 73 R CA 1.387 57.504 56.100 0.029 0.000 0.981 73 R CB -0.076 30.097 30.300 -0.212 0.000 0.870 73 R HN 0.315 nan 8.270 nan 0.000 0.451 74 A N 0.175 122.999 122.820 0.006 0.000 2.195 74 A HA 0.107 4.422 4.320 -0.009 0.000 0.210 74 A C 1.547 179.146 177.584 0.025 0.000 1.165 74 A CA 0.129 52.163 52.037 -0.005 0.000 0.806 74 A CB 0.135 19.133 19.000 -0.004 0.000 0.847 74 A HN 0.310 nan 8.150 nan 0.000 0.482 75 R N -1.079 119.457 120.500 0.060 0.000 2.404 75 R HA 0.276 4.611 4.340 -0.009 0.000 0.237 75 R C -0.699 175.650 176.300 0.082 0.000 0.907 75 R CA 0.139 56.280 56.100 0.068 0.000 1.063 75 R CB 0.807 31.155 30.300 0.080 0.000 1.134 75 R HN 0.249 nan 8.270 nan 0.000 0.529 76 V N 2.625 122.603 119.914 0.107 0.000 2.555 76 V HA 0.317 4.431 4.120 -0.009 0.000 0.302 76 V C -2.246 173.910 176.094 0.103 0.000 1.038 76 V CA -2.374 60.001 62.300 0.125 0.000 0.887 76 V CB 2.004 33.944 31.823 0.195 0.000 0.991 76 V HN -0.061 nan 8.190 nan 0.000 0.434 77 P HA 0.114 nan 4.420 nan 0.000 0.267 77 P C 0.789 178.138 177.300 0.081 0.000 1.200 77 P CA 0.211 63.347 63.100 0.060 0.000 0.772 77 P CB 0.711 32.442 31.700 0.051 0.000 0.855 78 A N 3.783 126.631 122.820 0.048 0.000 1.903 78 A HA -0.266 4.048 4.320 -0.009 0.000 0.219 78 A C 1.865 179.508 177.584 0.098 0.000 1.191 78 A CA 2.034 54.103 52.037 0.053 0.000 0.638 78 A CB -1.059 17.949 19.000 0.014 0.000 0.823 78 A HN 0.728 nan 8.150 nan 0.000 0.451 79 E N 0.208 120.451 120.200 0.072 0.000 2.265 79 E HA -0.204 4.140 4.350 -0.009 0.000 0.196 79 E C 1.024 177.671 176.600 0.078 0.000 0.996 79 E CA 1.637 58.076 56.400 0.066 0.000 0.832 79 E CB -0.668 29.059 29.700 0.044 0.000 0.756 79 E HN 0.855 nan 8.360 nan 0.000 0.491 80 N N -0.757 118.002 118.700 0.099 0.000 2.250 80 N HA 0.083 4.818 4.740 -0.009 0.000 0.190 80 N C 1.130 176.704 175.510 0.107 0.000 1.116 80 N CA -0.170 52.931 53.050 0.085 0.000 0.881 80 N CB -0.059 38.472 38.487 0.073 0.000 1.006 80 N HN -0.024 nan 8.380 nan 0.000 0.491 81 F N 2.923 122.882 119.950 0.014 0.000 2.027 81 F HA -0.261 4.261 4.527 -0.009 0.000 0.297 81 F C 2.361 178.166 175.800 0.008 0.000 1.129 81 F CA 1.803 59.811 58.000 0.013 0.000 1.195 81 F CB -0.277 38.726 39.000 0.006 0.000 0.960 81 F HN -0.108 nan 8.300 nan 0.000 0.485 82 E N 0.274 120.383 120.200 -0.151 0.000 2.130 82 E HA -0.200 4.144 4.350 -0.009 0.000 0.196 82 E C 2.174 178.635 176.600 -0.230 0.000 0.998 82 E CA 1.533 57.774 56.400 -0.264 0.000 0.806 82 E CB -0.714 28.964 29.700 -0.037 0.000 0.738 82 E HN 0.488 nan 8.360 nan 0.000 0.459 83 A N -0.781 121.965 122.820 -0.123 0.000 1.930 83 A HA -0.133 4.181 4.320 -0.009 0.000 0.217 83 A C 2.377 179.901 177.584 -0.100 0.000 1.175 83 A CA 1.885 53.870 52.037 -0.086 0.000 0.627 83 A CB -0.722 18.259 19.000 -0.032 0.000 0.815 83 A HN 0.299 nan 8.150 nan 0.000 0.443 84 T N -0.188 114.296 114.554 -0.117 0.000 2.821 84 T HA -0.068 4.277 4.350 -0.009 0.000 0.267 84 T C 1.721 176.351 174.700 -0.116 0.000 1.046 84 T CA 1.771 63.827 62.100 -0.072 0.000 1.139 84 T CB -0.364 68.492 68.868 -0.021 0.000 0.871 84 T HN 0.622 nan 8.240 nan 0.000 0.454 85 V N -0.085 119.646 119.914 -0.306 0.000 3.649 85 V HA 0.290 4.405 4.120 -0.009 0.000 0.275 85 V C 2.041 177.987 176.094 -0.247 0.000 1.281 85 V CA 0.579 62.700 62.300 -0.298 0.000 1.143 85 V CB -0.235 31.271 31.823 -0.528 0.000 0.892 85 V HN 0.156 nan 8.190 nan 0.000 0.441 86 E N 3.189 123.258 120.200 -0.218 0.000 2.058 86 E HA -0.267 4.077 4.350 -0.009 0.000 0.194 86 E C 2.330 178.797 176.600 -0.223 0.000 0.997 86 E CA 2.514 58.799 56.400 -0.191 0.000 0.801 86 E CB -0.432 29.183 29.700 -0.142 0.000 0.746 86 E HN 0.795 nan 8.360 nan 0.000 0.450 87 R N 0.460 120.833 120.500 -0.212 0.000 2.193 87 R HA -0.078 4.256 4.340 -0.009 0.000 0.229 87 R C 2.276 178.159 176.300 -0.695 0.000 1.110 87 R CA 1.396 57.283 56.100 -0.355 0.000 0.988 87 R CB -0.766 29.431 30.300 -0.171 0.000 0.871 87 R HN 0.257 nan 8.270 nan 0.000 0.458 88 L N 1.003 121.982 121.223 -0.407 0.000 2.265 88 L HA -0.095 4.239 4.340 -0.009 0.000 0.215 88 L C 2.271 178.876 176.870 -0.442 0.000 1.117 88 L CA 1.422 56.041 54.840 -0.369 0.000 0.782 88 L CB -0.377 41.640 42.059 -0.070 0.000 0.914 88 L HN 0.252 nan 8.230 nan 0.000 0.441 89 K N 0.291 120.463 120.400 -0.379 0.000 2.026 89 K HA -0.129 4.186 4.320 -0.009 0.000 0.208 89 K C 2.119 178.543 176.600 -0.293 0.000 1.048 89 K CA 1.435 57.555 56.287 -0.277 0.000 0.929 89 K CB -0.553 31.813 32.500 -0.223 0.000 0.713 89 K HN 0.376 nan 8.250 nan 0.000 0.439 90 G N 0.404 108.934 108.800 -0.450 0.000 2.498 90 G HA2 -0.190 3.764 3.960 -0.009 0.000 0.219 90 G HA3 -0.190 3.764 3.960 -0.009 0.000 0.219 90 G C 1.023 175.755 174.900 -0.279 0.000 1.119 90 G CA 0.617 45.499 45.100 -0.363 0.000 0.766 90 G HN 0.104 nan 8.290 nan 0.000 0.552 91 F N -0.749 118.981 119.950 -0.366 0.000 2.243 91 F HA 0.187 4.708 4.527 -0.010 0.000 0.287 91 F C 2.331 177.841 175.800 -0.484 0.000 1.067 91 F CA 0.109 57.734 58.000 -0.626 0.000 1.304 91 F CB -1.223 36.861 39.000 -1.526 0.000 1.087 91 F HN 0.192 nan 8.300 nan 0.000 0.513 92 H N 0.930 119.752 119.070 -0.415 0.000 2.460 92 H HA -0.116 4.435 4.556 -0.009 0.000 0.297 92 H C 1.897 177.278 175.328 0.088 0.000 1.103 92 H CA 1.496 57.449 56.048 -0.159 0.000 1.292 92 H CB -0.010 29.707 29.762 -0.074 0.000 1.376 92 H HN 0.215 nan 8.280 nan 0.000 0.531 93 A N 0.821 123.757 122.820 0.193 0.000 2.119 93 A HA 0.146 4.461 4.320 -0.009 0.000 0.216 93 A C 1.805 179.442 177.584 0.088 0.000 1.152 93 A CA 0.622 52.750 52.037 0.152 0.000 0.708 93 A CB -0.750 18.290 19.000 0.068 0.000 0.805 93 A HN 0.503 nan 8.150 nan 0.000 0.460 94 G N -1.383 107.470 108.800 0.089 0.000 2.683 94 G HA2 0.304 4.258 3.960 -0.009 0.000 0.260 94 G HA3 0.304 4.258 3.960 -0.009 0.000 0.260 94 G C 0.986 175.668 174.900 -0.364 0.000 1.238 94 G CA 0.209 45.243 45.100 -0.109 0.000 0.934 94 G HN 0.093 nan 8.290 nan 0.000 0.534 95 V N 0.339 119.980 119.914 -0.456 0.000 2.346 95 V HA 0.293 4.408 4.120 -0.009 0.000 0.244 95 V C 1.634 177.229 176.094 -0.833 0.000 1.037 95 V CA 2.130 64.169 62.300 -0.435 0.000 1.029 95 V CB -0.711 31.030 31.823 -0.136 0.000 0.663 95 V HN 1.062 nan 8.190 nan 0.000 0.454 96 G N -1.737 106.211 108.800 -1.420 0.000 2.606 96 G HA2 0.573 4.527 3.960 -0.009 0.000 0.300 96 G HA3 0.573 4.527 3.960 -0.009 0.000 0.300 96 G C -1.445 172.747 174.900 -1.180 0.000 1.360 96 G CA -0.170 44.174 45.100 -1.261 0.000 0.783 96 G HN -0.013 nan 8.290 nan 0.000 0.484 97 T N -0.150 114.211 114.554 -0.321 0.000 2.952 97 T HA 0.532 4.876 4.350 -0.009 0.000 0.305 97 T C -0.769 173.898 174.700 -0.055 0.000 1.064 97 T CA -0.324 61.746 62.100 -0.051 0.000 1.008 97 T CB 1.888 70.851 68.868 0.159 0.000 1.078 97 T HN 0.499 nan 8.240 nan 0.000 0.459 98 V N 4.435 124.342 119.914 -0.012 0.000 2.383 98 V HA 0.429 4.544 4.120 -0.009 0.000 0.275 98 V C -0.139 175.686 176.094 -0.449 0.000 1.036 98 V CA -0.736 61.409 62.300 -0.258 0.000 0.889 98 V CB 1.001 32.588 31.823 -0.394 0.000 0.985 98 V HN 0.686 nan 8.190 nan 0.000 0.459 99 L N 5.615 126.557 121.223 -0.468 0.000 2.257 99 L HA 0.519 4.854 4.340 -0.009 0.000 0.290 99 L C -0.819 175.817 176.870 -0.390 0.000 1.044 99 L CA -0.159 54.428 54.840 -0.422 0.000 0.810 99 L CB 0.883 42.779 42.059 -0.273 0.000 1.193 99 L HN 0.480 nan 8.230 nan 0.000 0.425 100 F N 3.333 123.098 119.950 -0.308 0.000 2.391 100 F HA 0.471 4.992 4.527 -0.010 0.000 0.359 100 F C 0.028 175.618 175.800 -0.349 0.000 1.122 100 F CA -0.195 57.683 58.000 -0.203 0.000 1.120 100 F CB 0.780 39.681 39.000 -0.165 0.000 1.142 100 F HN 0.188 nan 8.300 nan 0.000 0.483 101 F N 0.992 120.961 119.950 0.032 0.000 2.594 101 F HA 0.591 5.113 4.527 -0.010 0.000 0.335 101 F C -0.225 175.490 175.800 -0.142 0.000 1.058 101 F CA -1.105 56.880 58.000 -0.026 0.000 0.981 101 F CB 1.616 40.617 39.000 0.002 0.000 1.289 101 F HN 0.174 nan 8.300 nan 0.000 0.490 102 E N 0.760 121.000 120.200 0.068 0.000 2.241 102 E HA 0.168 4.513 4.350 -0.009 0.000 0.263 102 E C -1.653 174.894 176.600 -0.087 0.000 0.882 102 E CA -0.660 55.700 56.400 -0.067 0.000 0.769 102 E CB 1.071 30.719 29.700 -0.086 0.000 1.185 102 E HN 0.376 nan 8.360 nan 0.000 0.415 103 D N 3.778 124.048 120.400 -0.216 0.000 2.342 103 D HA 0.001 4.635 4.640 -0.009 0.000 0.260 103 D C 0.427 176.720 176.300 -0.011 0.000 1.278 103 D CA 0.188 54.097 54.000 -0.151 0.000 0.910 103 D CB 0.855 41.527 40.800 -0.212 0.000 1.079 103 D HN 0.374 nan 8.370 nan 0.000 0.496 104 Q N 2.988 122.827 119.800 0.064 0.000 2.230 104 Q HA -0.076 4.259 4.340 -0.009 0.000 0.202 104 Q C 1.749 177.766 176.000 0.027 0.000 0.963 104 Q CA 0.944 56.775 55.803 0.046 0.000 0.866 104 Q CB -0.195 28.585 28.738 0.071 0.000 0.931 104 Q HN 0.657 nan 8.270 nan 0.000 0.452 105 A N 0.511 123.361 122.820 0.050 0.000 1.969 105 A HA -0.130 4.184 4.320 -0.009 0.000 0.218 105 A C 2.286 179.860 177.584 -0.017 0.000 1.169 105 A CA 1.785 53.837 52.037 0.024 0.000 0.635 105 A CB -0.606 18.426 19.000 0.053 0.000 0.810 105 A HN 0.341 nan 8.150 nan 0.000 0.445 106 T N -0.240 114.301 114.554 -0.022 0.000 2.737 106 T HA -0.105 4.239 4.350 -0.009 0.000 0.265 106 T C 1.916 176.546 174.700 -0.117 0.000 1.038 106 T CA 1.583 63.647 62.100 -0.061 0.000 1.144 106 T CB -0.461 68.377 68.868 -0.049 0.000 0.866 106 T HN 0.174 nan 8.240 nan 0.000 0.434 107 V N 1.597 121.459 119.914 -0.086 0.000 2.287 107 V HA -0.209 3.906 4.120 -0.009 0.000 0.248 107 V C 2.460 178.444 176.094 -0.183 0.000 1.053 107 V CA 1.808 64.040 62.300 -0.112 0.000 1.027 107 V CB -0.708 31.105 31.823 -0.017 0.000 0.646 107 V HN 0.513 nan 8.190 nan 0.000 0.447 108 E N -0.027 120.107 120.200 -0.109 0.000 2.118 108 E HA -0.275 4.069 4.350 -0.009 0.000 0.195 108 E C 2.202 178.717 176.600 -0.143 0.000 0.992 108 E CA 1.473 57.812 56.400 -0.101 0.000 0.804 108 E CB -0.157 29.512 29.700 -0.052 0.000 0.741 108 E HN 0.435 nan 8.360 nan 0.000 0.458 109 K N 0.424 120.733 120.400 -0.153 0.000 2.062 109 K HA -0.076 4.239 4.320 -0.009 0.000 0.205 109 K C 1.841 178.282 176.600 -0.266 0.000 1.051 109 K CA 1.183 57.375 56.287 -0.158 0.000 0.941 109 K CB -0.011 32.420 32.500 -0.116 0.000 0.719 109 K HN -0.005 nan 8.250 nan 0.000 0.440 110 M N 0.856 120.193 119.600 -0.439 0.000 2.279 110 M HA -0.098 4.377 4.480 -0.009 0.000 0.264 110 M C 1.868 177.612 176.300 -0.927 0.000 1.062 110 M CA 1.549 56.365 55.300 -0.806 0.000 1.099 110 M CB -0.806 31.060 32.600 -1.224 0.000 1.394 110 M HN 0.284 nan 8.290 nan 0.000 0.426 111 Q N -0.355 119.084 119.800 -0.602 0.000 2.224 111 Q HA -0.142 4.192 4.340 -0.009 0.000 0.203 111 Q C 1.761 177.709 176.000 -0.088 0.000 0.970 111 Q CA 1.022 56.712 55.803 -0.189 0.000 0.865 111 Q CB 0.068 28.766 28.738 -0.066 0.000 0.922 111 Q HN 0.614 nan 8.270 nan 0.000 0.445 112 E N 0.189 120.308 120.200 -0.135 0.000 2.086 112 E HA -0.065 4.279 4.350 -0.009 0.000 0.190 112 E C 1.653 178.218 176.600 -0.059 0.000 0.975 112 E CA 0.487 56.843 56.400 -0.072 0.000 0.813 112 E CB 0.133 29.791 29.700 -0.071 0.000 0.768 112 E HN 0.336 nan 8.360 nan 0.000 0.457 113 N N 0.907 119.542 118.700 -0.107 0.000 2.244 113 N HA -0.076 4.658 4.740 -0.009 0.000 0.183 113 N C 0.517 176.019 175.510 -0.013 0.000 1.016 113 N CA 0.979 53.989 53.050 -0.067 0.000 0.866 113 N CB 0.173 38.597 38.487 -0.104 0.000 0.980 113 N HN 0.004 nan 8.380 nan 0.000 0.430 114 A N 1.255 124.070 122.820 -0.008 0.000 3.248 114 A HA 0.315 4.630 4.320 -0.009 0.000 0.315 114 A C -1.540 176.194 177.584 0.250 0.000 0.974 114 A CA -1.098 51.039 52.037 0.167 0.000 0.939 114 A CB 0.620 19.713 19.000 0.155 0.000 1.061 114 A HN -0.057 nan 8.150 nan 0.000 0.481 115 P HA -0.200 nan 4.420 nan 0.000 0.219 115 P C 1.099 178.426 177.300 0.045 0.000 1.144 115 P CA 0.892 64.041 63.100 0.081 0.000 0.806 115 P CB 0.191 31.913 31.700 0.036 0.000 0.771 116 L N -2.516 118.718 121.223 0.018 0.000 2.362 116 L HA -0.070 4.265 4.340 -0.009 0.000 0.219 116 L C 1.588 178.223 176.870 -0.392 0.000 1.134 116 L CA 1.646 56.371 54.840 -0.191 0.000 0.807 116 L CB -1.275 40.625 42.059 -0.265 0.000 0.927 116 L HN -0.017 nan 8.230 nan 0.000 0.447 117 Y N -1.766 118.553 120.300 0.032 0.000 2.707 117 Y HA 0.102 4.647 4.550 -0.008 0.000 0.249 117 Y C 1.786 177.541 175.900 -0.242 0.000 1.166 117 Y CA -0.677 57.309 58.100 -0.190 0.000 1.184 117 Y CB -0.219 38.077 38.460 -0.274 0.000 1.240 117 Y HN 0.120 nan 8.280 nan 0.000 0.547 118 K N -0.262 120.217 120.400 0.132 0.000 2.173 118 K HA -0.227 4.087 4.320 -0.009 0.000 0.207 118 K C 0.483 177.112 176.600 0.047 0.000 1.046 118 K CA 2.336 58.733 56.287 0.183 0.000 0.929 118 K CB -0.121 32.431 32.500 0.087 0.000 0.720 118 K HN 0.178 nan 8.250 nan 0.000 0.453 119 D N 0.729 121.098 120.400 -0.053 0.000 2.289 119 D HA -0.060 4.575 4.640 -0.009 0.000 0.207 119 D C 1.911 178.121 176.300 -0.150 0.000 0.966 119 D CA 0.770 54.726 54.000 -0.073 0.000 0.868 119 D CB 0.183 40.968 40.800 -0.026 0.000 0.943 119 D HN 0.479 nan 8.370 nan 0.000 0.514 120 Q N -0.476 119.089 119.800 -0.392 0.000 2.250 120 Q HA 0.002 4.336 4.340 -0.009 0.000 0.200 120 Q C 1.852 177.299 176.000 -0.922 0.000 0.941 120 Q CA 0.234 55.558 55.803 -0.798 0.000 0.872 120 Q CB -0.036 27.793 28.738 -1.514 0.000 0.965 120 Q HN 0.205 nan 8.270 nan 0.000 0.480 121 F N 1.297 120.937 119.950 -0.517 0.000 2.147 121 F HA -0.160 4.361 4.527 -0.009 0.000 0.301 121 F C -0.612 175.141 175.800 -0.078 0.000 1.084 121 F CA 1.208 59.128 58.000 -0.134 0.000 1.268 121 F CB -1.656 37.312 39.000 -0.052 0.000 1.009 121 F HN 0.145 nan 8.300 nan 0.000 0.486 122 P HA -0.144 nan 4.420 nan 0.000 0.218 122 P C 1.474 178.697 177.300 -0.129 0.000 1.149 122 P CA 1.465 64.460 63.100 -0.174 0.000 0.817 122 P CB -0.150 31.287 31.700 -0.438 0.000 0.785 123 F N -2.863 117.132 119.950 0.075 0.000 2.317 123 F HA 0.017 4.538 4.527 -0.009 0.000 0.293 123 F C 1.965 177.939 175.800 0.291 0.000 1.085 123 F CA 0.435 58.510 58.000 0.125 0.000 1.390 123 F CB -1.397 37.593 39.000 -0.016 0.000 1.077 123 F HN -0.077 nan 8.300 nan 0.000 0.517 124 W N 0.193 121.657 121.300 0.273 0.000 2.421 124 W HA -0.087 4.569 4.660 -0.008 0.000 0.270 124 W C 2.718 179.342 176.519 0.174 0.000 1.233 124 W CA 1.032 58.489 57.345 0.188 0.000 1.226 124 W CB -1.579 27.966 29.460 0.141 0.000 1.121 124 W HN 0.032 nan 8.180 nan 0.000 0.579 125 S N -0.586 115.350 115.700 0.393 0.000 2.345 125 S HA -0.207 4.257 4.470 -0.009 0.000 0.220 125 S C 1.625 176.299 174.600 0.124 0.000 1.031 125 S CA 1.775 60.098 58.200 0.205 0.000 0.996 125 S CB -0.356 62.913 63.200 0.115 0.000 0.882 125 S HN 0.282 nan 8.310 nan 0.000 0.445 126 H N 0.825 119.997 119.070 0.171 0.000 2.389 126 H HA 0.093 4.644 4.556 -0.009 0.000 0.299 126 H C 2.496 177.903 175.328 0.132 0.000 1.081 126 H CA 1.759 57.889 56.048 0.138 0.000 1.345 126 H CB -0.086 29.769 29.762 0.154 0.000 1.393 126 H HN 0.485 nan 8.280 nan 0.000 0.520 127 Q N -0.596 119.384 119.800 0.300 0.000 2.020 127 Q HA -0.101 4.234 4.340 -0.009 0.000 0.202 127 Q C 2.672 178.749 176.000 0.128 0.000 0.982 127 Q CA 1.231 57.157 55.803 0.206 0.000 0.838 127 Q CB -0.230 28.651 28.738 0.237 0.000 0.899 127 Q HN 0.577 nan 8.270 nan 0.000 0.423 128 G N 1.172 110.049 108.800 0.129 0.000 2.440 128 G HA2 -0.309 3.645 3.960 -0.009 0.000 0.218 128 G HA3 -0.309 3.645 3.960 -0.009 0.000 0.218 128 G C 1.285 176.218 174.900 0.055 0.000 1.154 128 G CA 0.808 45.955 45.100 0.078 0.000 0.767 128 G HN 0.269 nan 8.290 nan 0.000 0.552 129 N N 1.035 119.761 118.700 0.044 0.000 2.244 129 N HA -0.037 4.698 4.740 -0.009 0.000 0.183 129 N C 2.508 177.990 175.510 -0.048 0.000 1.016 129 N CA 1.097 54.148 53.050 0.002 0.000 0.866 129 N CB -0.101 38.366 38.487 -0.032 0.000 0.980 129 N HN 0.265 nan 8.380 nan 0.000 0.430 130 A N 1.196 124.019 122.820 0.004 0.000 1.873 130 A HA -0.070 4.244 4.320 -0.009 0.000 0.215 130 A C 2.332 179.939 177.584 0.038 0.000 1.186 130 A CA 0.995 53.034 52.037 0.003 0.000 0.616 130 A CB -0.453 18.580 19.000 0.055 0.000 0.823 130 A HN 0.275 nan 8.150 nan 0.000 0.442 131 M N -1.149 118.488 119.600 0.061 0.000 2.108 131 M HA -0.153 4.322 4.480 -0.009 0.000 0.261 131 M C 2.208 178.567 176.300 0.097 0.000 1.066 131 M CA 1.601 56.957 55.300 0.094 0.000 1.107 131 M CB -0.466 32.173 32.600 0.066 0.000 1.356 131 M HN 0.471 nan 8.290 nan 0.000 0.406 132 L N 0.470 121.731 121.223 0.062 0.000 2.027 132 L HA -0.193 4.142 4.340 -0.009 0.000 0.206 132 L C 2.325 179.242 176.870 0.078 0.000 1.074 132 L CA 1.911 56.803 54.840 0.086 0.000 0.745 132 L CB -0.671 41.454 42.059 0.109 0.000 0.898 132 L HN 0.287 nan 8.230 nan 0.000 0.433 133 Q N -1.265 118.458 119.800 -0.129 0.000 2.061 133 Q HA -0.288 4.046 4.340 -0.009 0.000 0.204 133 Q C 2.248 178.288 176.000 0.067 0.000 0.984 133 Q CA 2.030 57.596 55.803 -0.395 0.000 0.846 133 Q CB -0.458 27.858 28.738 -0.703 0.000 0.902 133 Q HN 0.698 nan 8.270 nan 0.000 0.421 134 H N -0.408 118.701 119.070 0.065 0.000 2.387 134 H HA -0.097 4.454 4.556 -0.008 0.000 0.299 134 H C 1.615 177.048 175.328 0.174 0.000 1.090 134 H CA 1.524 57.685 56.048 0.190 0.000 1.332 134 H CB 0.433 30.260 29.762 0.108 0.000 1.386 134 H HN 0.216 nan 8.280 nan 0.000 0.516 135 T N 0.445 115.023 114.554 0.039 0.000 2.708 135 T HA -0.117 4.227 4.350 -0.009 0.000 0.266 135 T C 2.273 176.991 174.700 0.029 0.000 1.037 135 T CA 1.255 63.333 62.100 -0.036 0.000 1.146 135 T CB -0.444 68.441 68.868 0.029 0.000 0.865 135 T HN 0.126 nan 8.240 nan 0.000 0.435 136 V N 0.334 120.320 119.914 0.121 0.000 2.287 136 V HA -0.180 3.935 4.120 -0.009 0.000 0.248 136 V C 2.147 178.350 176.094 0.182 0.000 1.053 136 V CA 1.481 63.866 62.300 0.141 0.000 1.027 136 V CB -0.667 31.303 31.823 0.244 0.000 0.646 136 V HN 0.583 nan 8.190 nan 0.000 0.447 137 W N 0.300 121.610 121.300 0.017 0.000 2.333 137 W HA -0.197 4.458 4.660 -0.008 0.000 0.316 137 W C 2.519 179.018 176.519 -0.035 0.000 1.215 137 W CA 1.901 59.258 57.345 0.020 0.000 1.278 137 W CB -0.711 28.789 29.460 0.066 0.000 1.154 137 W HN 0.211 nan 8.180 nan 0.000 0.486 138 M N -0.434 119.206 119.600 0.066 0.000 2.117 138 M HA -0.250 4.224 4.480 -0.009 0.000 0.262 138 M C 2.244 178.531 176.300 -0.021 0.000 1.065 138 M CA 1.530 56.777 55.300 -0.088 0.000 1.114 138 M CB -0.900 31.557 32.600 -0.239 0.000 1.361 138 M HN -0.063 nan 8.290 nan 0.000 0.408 139 L N -0.036 121.185 121.223 -0.004 0.000 2.017 139 L HA -0.232 4.103 4.340 -0.009 0.000 0.208 139 L C 2.364 179.234 176.870 -0.000 0.000 1.073 139 L CA 1.169 56.002 54.840 -0.010 0.000 0.745 139 L CB -0.600 41.450 42.059 -0.014 0.000 0.894 139 L HN 0.327 nan 8.230 nan 0.000 0.432 140 L N -1.072 120.166 121.223 0.026 0.000 2.017 140 L HA -0.221 4.114 4.340 -0.009 0.000 0.208 140 L C 2.724 179.627 176.870 0.054 0.000 1.073 140 L CA 1.319 56.166 54.840 0.012 0.000 0.745 140 L CB -0.549 41.522 42.059 0.020 0.000 0.894 140 L HN 0.194 nan 8.230 nan 0.000 0.432 141 S N -0.095 115.665 115.700 0.100 0.000 2.382 141 S HA -0.174 4.291 4.470 -0.009 0.000 0.228 141 S C 2.140 176.758 174.600 0.030 0.000 1.027 141 S CA 1.163 59.409 58.200 0.077 0.000 0.991 141 S CB -0.322 62.910 63.200 0.054 0.000 0.823 141 S HN 0.501 nan 8.310 nan 0.000 0.469 142 A N 1.217 124.043 122.820 0.009 0.000 2.019 142 A HA -0.088 4.227 4.320 -0.009 0.000 0.219 142 A C 1.708 179.292 177.584 -0.001 0.000 1.164 142 A CA 1.093 53.127 52.037 -0.005 0.000 0.644 142 A CB -0.288 18.701 19.000 -0.018 0.000 0.805 142 A HN 0.534 nan 8.150 nan 0.000 0.449 143 E N -1.325 118.877 120.200 0.002 0.000 2.419 143 E HA 0.307 4.651 4.350 -0.009 0.000 0.190 143 E C 0.855 177.463 176.600 0.014 0.000 1.040 143 E CA 0.136 56.536 56.400 -0.000 0.000 0.900 143 E CB -0.115 29.576 29.700 -0.015 0.000 1.054 143 E HN 0.679 nan 8.360 nan 0.000 0.462 144 G N 1.860 110.675 108.800 0.026 0.000 2.160 144 G HA2 -0.291 3.664 3.960 -0.009 0.000 0.251 144 G HA3 -0.291 3.664 3.960 -0.009 0.000 0.251 144 G C 0.137 175.071 174.900 0.057 0.000 1.008 144 G CA 0.070 45.193 45.100 0.038 0.000 0.724 144 G HN 0.280 nan 8.290 nan 0.000 0.514 145 I N 1.379 121.989 120.570 0.066 0.000 2.330 145 I HA 0.497 4.662 4.170 -0.009 0.000 0.289 145 I C 1.210 177.417 176.117 0.149 0.000 1.001 145 I CA -0.521 60.838 61.300 0.098 0.000 1.193 145 I CB 1.522 39.556 38.000 0.058 0.000 1.345 145 I HN 0.131 nan 8.210 nan 0.000 0.461 146 G N 4.647 113.548 108.800 0.167 0.000 2.483 146 G HA2 0.604 4.558 3.960 -0.009 0.000 0.248 146 G HA3 0.604 4.558 3.960 -0.009 0.000 0.248 146 G C -0.469 174.585 174.900 0.256 0.000 1.248 146 G CA -0.026 45.196 45.100 0.203 0.000 0.838 146 G HN 0.818 nan 8.290 nan 0.000 0.566 147 A N 0.807 123.812 122.820 0.308 0.000 2.610 147 A HA 0.908 5.222 4.320 -0.009 0.000 0.291 147 A C -0.205 177.496 177.584 0.195 0.000 1.086 147 A CA 0.050 52.220 52.037 0.222 0.000 0.677 147 A CB 1.455 20.539 19.000 0.140 0.000 1.278 147 A HN 2.090 nan 8.150 nan 0.000 0.414 148 S N -0.521 115.102 115.700 -0.129 0.000 2.607 148 S HA 0.747 5.211 4.470 -0.009 0.000 0.273 148 S C -1.594 172.658 174.600 -0.580 0.000 1.148 148 S CA -0.621 57.447 58.200 -0.219 0.000 0.833 148 S CB 1.409 64.639 63.200 0.050 0.000 1.130 148 S HN 1.902 nan 8.310 nan 0.000 0.470 149 L N 1.920 122.787 121.223 -0.593 0.000 2.305 149 L HA 0.638 4.972 4.340 -0.009 0.000 0.284 149 L C -0.865 175.855 176.870 -0.249 0.000 1.013 149 L CA 0.002 54.551 54.840 -0.486 0.000 0.819 149 L CB 1.234 43.009 42.059 -0.474 0.000 1.227 149 L HN 0.744 nan 8.230 nan 0.000 0.417 150 Q N 3.188 122.809 119.800 -0.298 0.000 2.297 150 Q HA 0.466 4.801 4.340 -0.009 0.000 0.268 150 Q C -1.136 174.588 176.000 -0.460 0.000 1.045 150 Q CA -0.541 55.143 55.803 -0.198 0.000 0.861 150 Q CB 1.951 30.706 28.738 0.027 0.000 1.344 150 Q HN 0.641 nan 8.270 nan 0.000 0.452 151 H N 0.528 119.497 119.070 -0.170 0.000 2.761 151 H HA 0.260 4.811 4.556 -0.009 0.000 0.263 151 H C -0.711 174.443 175.328 -0.290 0.000 1.292 151 H CA -0.015 55.944 56.048 -0.149 0.000 1.540 151 H CB 0.254 29.950 29.762 -0.110 0.000 1.569 151 H HN 0.501 nan 8.280 nan 0.000 0.510 152 Y N 0.231 120.610 120.300 0.132 0.000 2.485 152 Y HA 0.065 4.609 4.550 -0.009 0.000 0.260 152 Y C 0.803 176.762 175.900 0.098 0.000 1.173 152 Y CA -0.632 57.538 58.100 0.117 0.000 1.252 152 Y CB 0.226 38.733 38.460 0.078 0.000 1.123 152 Y HN 0.537 nan 8.280 nan 0.000 0.524 153 N N 1.837 120.642 118.700 0.175 0.000 2.513 153 N HA 0.087 4.822 4.740 -0.009 0.000 0.274 153 N C -2.174 173.411 175.510 0.124 0.000 1.189 153 N CA -1.184 51.950 53.050 0.140 0.000 0.975 153 N CB 1.190 39.738 38.487 0.103 0.000 1.157 153 N HN 0.049 nan 8.380 nan 0.000 0.465 154 P HA 0.108 nan 4.420 nan 0.000 0.261 154 P C 1.459 178.827 177.300 0.114 0.000 1.268 154 P CA 0.105 63.272 63.100 0.111 0.000 0.833 154 P CB 0.093 31.850 31.700 0.096 0.000 1.231 155 I N -1.247 119.396 120.570 0.121 0.000 2.454 155 I HA -0.135 4.030 4.170 -0.009 0.000 0.254 155 I C 1.647 177.827 176.117 0.106 0.000 1.156 155 I CA 1.313 62.680 61.300 0.111 0.000 1.433 155 I CB -0.785 37.288 38.000 0.122 0.000 1.082 155 I HN -0.173 nan 8.210 nan 0.000 0.432 156 V N -2.450 117.540 119.914 0.126 0.000 3.621 156 V HA 0.136 4.251 4.120 -0.009 0.000 0.285 156 V C 1.515 177.704 176.094 0.158 0.000 1.346 156 V CA 0.433 62.799 62.300 0.110 0.000 1.104 156 V CB -0.486 31.380 31.823 0.070 0.000 0.913 156 V HN 0.135 nan 8.190 nan 0.000 0.432 157 D N 2.948 123.444 120.400 0.159 0.000 2.137 157 D HA -0.227 4.408 4.640 -0.009 0.000 0.189 157 D C 2.343 178.751 176.300 0.179 0.000 0.998 157 D CA 2.601 56.711 54.000 0.183 0.000 0.839 157 D CB -0.617 40.277 40.800 0.157 0.000 0.962 157 D HN 0.557 nan 8.370 nan 0.000 0.446 158 A N 0.518 123.414 122.820 0.128 0.000 1.869 158 A HA -0.320 3.995 4.320 -0.009 0.000 0.218 158 A C 2.191 179.831 177.584 0.093 0.000 1.203 158 A CA 2.522 54.617 52.037 0.097 0.000 0.638 158 A CB -0.989 18.051 19.000 0.066 0.000 0.831 158 A HN 0.359 nan 8.150 nan 0.000 0.450 159 E N -0.533 119.720 120.200 0.088 0.000 2.038 159 E HA -0.151 4.193 4.350 -0.009 0.000 0.195 159 E C 1.867 178.539 176.600 0.121 0.000 1.000 159 E CA 1.736 58.175 56.400 0.066 0.000 0.803 159 E CB -0.261 29.466 29.700 0.045 0.000 0.750 159 E HN 0.279 nan 8.360 nan 0.000 0.448 160 V N 0.752 120.818 119.914 0.253 0.000 2.287 160 V HA -0.280 3.835 4.120 -0.009 0.000 0.248 160 V C 2.392 178.735 176.094 0.415 0.000 1.053 160 V CA 2.197 64.785 62.300 0.480 0.000 1.027 160 V CB -0.560 31.577 31.823 0.523 0.000 0.646 160 V HN 0.202 nan 8.190 nan 0.000 0.447 161 K N 0.094 120.664 120.400 0.284 0.000 2.044 161 K HA -0.215 4.100 4.320 -0.009 0.000 0.210 161 K C 2.316 178.967 176.600 0.084 0.000 1.049 161 K CA 1.765 58.160 56.287 0.179 0.000 0.927 161 K CB -0.338 32.245 32.500 0.137 0.000 0.713 161 K HN 0.523 nan 8.250 nan 0.000 0.443 162 E N -0.248 119.983 120.200 0.051 0.000 2.107 162 E HA -0.133 4.211 4.350 -0.009 0.000 0.191 162 E C 1.519 178.066 176.600 -0.088 0.000 0.982 162 E CA 1.733 58.120 56.400 -0.021 0.000 0.809 162 E CB -0.045 29.639 29.700 -0.026 0.000 0.756 162 E HN 0.436 nan 8.360 nan 0.000 0.459 163 T N -2.917 111.547 114.554 -0.151 0.000 3.113 163 T HA -0.017 4.327 4.350 -0.009 0.000 0.256 163 T C 0.989 175.339 174.700 -0.584 0.000 1.131 163 T CA 0.032 61.873 62.100 -0.432 0.000 1.074 163 T CB -0.247 68.184 68.868 -0.729 0.000 0.944 163 T HN 0.206 nan 8.240 nan 0.000 0.516 164 W N 1.838 123.125 121.300 -0.022 0.000 2.190 164 W HA 0.392 5.047 4.660 -0.008 0.000 0.337 164 W C -0.445 176.008 176.519 -0.110 0.000 0.911 164 W CA -1.089 56.227 57.345 -0.047 0.000 1.925 164 W CB -0.420 29.027 29.460 -0.022 0.000 1.134 164 W HN 0.238 nan 8.180 nan 0.000 0.536 165 N N 1.916 120.624 118.700 0.014 0.000 2.669 165 N HA -0.193 4.542 4.740 -0.009 0.000 0.266 165 N C -0.467 174.926 175.510 -0.194 0.000 1.024 165 N CA 0.917 53.917 53.050 -0.083 0.000 0.766 165 N CB -1.315 37.122 38.487 -0.083 0.000 0.898 165 N HN 0.003 nan 8.380 nan 0.000 0.548 166 I N 0.641 121.077 120.570 -0.223 0.000 2.353 166 I HA 0.297 4.462 4.170 -0.009 0.000 0.293 166 I C -1.531 174.267 176.117 -0.532 0.000 0.992 166 I CA -2.178 58.826 61.300 -0.493 0.000 1.268 166 I CB 0.456 38.216 38.000 -0.400 0.000 1.387 166 I HN -0.111 nan 8.210 nan 0.000 0.478 167 P HA 0.013 nan 4.420 nan 0.000 0.267 167 P C 0.552 177.645 177.300 -0.345 0.000 1.201 167 P CA 0.088 62.805 63.100 -0.638 0.000 0.775 167 P CB 0.730 31.854 31.700 -0.960 0.000 0.854 168 A N 2.751 125.477 122.820 -0.156 0.000 1.969 168 A HA -0.181 4.133 4.320 -0.009 0.000 0.218 168 A C 1.471 179.090 177.584 0.058 0.000 1.169 168 A CA 1.477 53.495 52.037 -0.032 0.000 0.635 168 A CB -0.886 18.104 19.000 -0.017 0.000 0.810 168 A HN 0.616 nan 8.150 nan 0.000 0.445 169 E N -1.395 118.858 120.200 0.088 0.000 2.511 169 E HA -0.047 4.298 4.350 -0.009 0.000 0.196 169 E C -0.655 176.185 176.600 0.400 0.000 1.066 169 E CA 0.090 56.614 56.400 0.206 0.000 0.871 169 E CB -0.063 29.753 29.700 0.193 0.000 0.863 169 E HN 0.712 nan 8.360 nan 0.000 0.520 170 W N 1.835 123.156 121.300 0.035 0.000 2.335 170 W HA 0.335 4.990 4.660 -0.008 0.000 0.307 170 W C 0.074 176.752 176.519 0.265 0.000 1.117 170 W CA -1.732 55.673 57.345 0.101 0.000 1.228 170 W CB 0.677 30.084 29.460 -0.087 0.000 1.240 170 W HN -0.205 nan 8.180 nan 0.000 0.468 171 S N 2.978 118.941 115.700 0.439 0.000 2.489 171 S HA 0.572 5.036 4.470 -0.009 0.000 0.291 171 S C -0.765 173.994 174.600 0.265 0.000 1.151 171 S CA -0.885 57.510 58.200 0.325 0.000 1.082 171 S CB 1.599 64.900 63.200 0.168 0.000 1.019 171 S HN 0.369 nan 8.310 nan 0.000 0.492 172 L N 4.487 125.782 121.223 0.120 0.000 2.418 172 L HA 0.305 4.639 4.340 -0.009 0.000 0.274 172 L C 0.526 177.317 176.870 -0.132 0.000 1.135 172 L CA 0.458 55.117 54.840 -0.302 0.000 0.870 172 L CB 0.531 42.451 42.059 -0.233 0.000 1.154 172 L HN 0.732 nan 8.230 nan 0.000 0.462 173 V N 4.149 123.959 119.914 -0.172 0.000 3.085 173 V HA 0.546 4.660 4.120 -0.009 0.000 0.245 173 V C 0.942 177.044 176.094 0.014 0.000 1.114 173 V CA 0.681 62.969 62.300 -0.020 0.000 1.108 173 V CB -0.016 31.783 31.823 -0.040 0.000 0.798 173 V HN 0.936 nan 8.190 nan 0.000 0.471 174 G N -0.471 108.267 108.800 -0.104 0.000 2.547 174 G HA2 0.610 4.565 3.960 -0.009 0.000 0.291 174 G HA3 0.610 4.565 3.960 -0.009 0.000 0.291 174 G C -2.177 172.652 174.900 -0.118 0.000 1.471 174 G CA -0.558 44.399 45.100 -0.238 0.000 0.798 174 G HN 0.076 nan 8.290 nan 0.000 0.504 175 Q N -0.160 119.533 119.800 -0.180 0.000 2.347 175 Q HA 0.692 5.026 4.340 -0.009 0.000 0.271 175 Q C -0.422 175.558 176.000 -0.033 0.000 1.064 175 Q CA -0.408 55.340 55.803 -0.092 0.000 0.800 175 Q CB 2.870 31.551 28.738 -0.095 0.000 1.304 175 Q HN 0.574 nan 8.270 nan 0.000 0.438 176 M N 4.261 123.887 119.600 0.043 0.000 2.065 176 M HA 0.413 4.887 4.480 -0.009 0.000 0.308 176 M C -2.573 173.789 176.300 0.103 0.000 0.939 176 M CA -1.928 53.384 55.300 0.019 0.000 0.890 176 M CB 1.320 33.996 32.600 0.128 0.000 1.383 176 M HN 0.324 nan 8.290 nan 0.000 0.381 177 P HA 0.254 nan 4.420 nan 0.000 0.282 177 P C -1.478 175.843 177.300 0.035 0.000 1.262 177 P CA 0.057 63.191 63.100 0.056 0.000 0.773 177 P CB 0.251 31.940 31.700 -0.018 0.000 0.879 178 F N 0.881 120.838 119.950 0.011 0.000 2.640 178 F HA 0.951 5.474 4.527 -0.007 0.000 0.324 178 F C -0.006 175.780 175.800 -0.024 0.000 1.077 178 F CA -0.967 57.033 58.000 -0.001 0.000 0.965 178 F CB 1.375 40.367 39.000 -0.012 0.000 1.351 178 F HN 0.655 nan 8.300 nan 0.000 0.487 179 G N 0.294 109.269 108.800 0.291 0.000 2.327 179 G HA2 0.346 4.301 3.960 -0.009 0.000 0.291 179 G HA3 0.346 4.301 3.960 -0.009 0.000 0.291 179 G C -1.933 173.051 174.900 0.140 0.000 1.290 179 G CA -1.021 44.178 45.100 0.164 0.000 0.857 179 G HN 0.878 nan 8.290 nan 0.000 0.520 180 E N 1.063 121.317 120.200 0.090 0.000 2.493 180 E HA 0.370 4.714 4.350 -0.009 0.000 0.255 180 E C -2.014 174.631 176.600 0.075 0.000 0.999 180 E CA -0.818 55.627 56.400 0.074 0.000 0.934 180 E CB 0.383 30.113 29.700 0.052 0.000 0.940 180 E HN 0.201 nan 8.360 nan 0.000 0.473 181 P HA -0.020 nan 4.420 nan 0.000 0.266 181 P C -0.497 176.839 177.300 0.061 0.000 1.186 181 P CA 0.575 63.724 63.100 0.082 0.000 0.767 181 P CB 0.397 32.143 31.700 0.077 0.000 0.820 182 N N 0.558 119.293 118.700 0.058 0.000 2.361 182 N HA 0.077 4.811 4.740 -0.009 0.000 0.253 182 N C -1.277 174.253 175.510 0.033 0.000 1.413 182 N CA -0.199 52.874 53.050 0.039 0.000 0.821 182 N CB 0.503 39.007 38.487 0.029 0.000 1.380 182 N HN 0.479 nan 8.380 nan 0.000 0.493 183 E N -0.227 119.999 120.200 0.045 0.000 2.388 183 E HA 0.168 4.513 4.350 -0.009 0.000 0.281 183 E C -1.507 175.123 176.600 0.050 0.000 1.046 183 E CA -0.650 55.775 56.400 0.041 0.000 0.825 183 E CB 0.775 30.501 29.700 0.042 0.000 1.243 183 E HN -0.091 nan 8.360 nan 0.000 0.438 184 Q N 3.067 122.892 119.800 0.042 0.000 2.267 184 Q HA 0.331 4.665 4.340 -0.009 0.000 0.255 184 Q C -2.028 174.003 176.000 0.052 0.000 0.923 184 Q CA -1.773 54.056 55.803 0.043 0.000 0.925 184 Q CB 1.260 30.018 28.738 0.033 0.000 1.195 184 Q HN 0.457 nan 8.270 nan 0.000 0.417 185 P HA 0.032 nan 4.420 nan 0.000 0.266 185 P C -0.779 176.554 177.300 0.054 0.000 1.195 185 P CA -0.001 63.139 63.100 0.067 0.000 0.768 185 P CB 0.613 32.352 31.700 0.064 0.000 0.838 186 A N 2.483 125.337 122.820 0.056 0.000 2.366 186 A HA 0.196 4.510 4.320 -0.009 0.000 0.249 186 A C 0.567 178.175 177.584 0.039 0.000 1.084 186 A CA -0.427 51.636 52.037 0.044 0.000 0.794 186 A CB -0.282 18.744 19.000 0.043 0.000 1.034 186 A HN 0.683 nan 8.150 nan 0.000 0.491 187 E N 0.832 121.053 120.200 0.035 0.000 2.413 187 E HA 0.259 4.604 4.350 -0.009 0.000 0.263 187 E C 0.042 176.660 176.600 0.030 0.000 1.015 187 E CA 0.079 56.502 56.400 0.039 0.000 0.916 187 E CB 0.449 30.171 29.700 0.036 0.000 0.947 187 E HN 0.557 nan 8.360 nan 0.000 0.440 188 R N 2.654 123.181 120.500 0.045 0.000 2.534 188 R HA 0.351 4.685 4.340 -0.009 0.000 0.301 188 R C -1.038 175.279 176.300 0.028 0.000 0.961 188 R CA -0.397 55.694 56.100 -0.015 0.000 0.871 188 R CB 1.388 31.654 30.300 -0.056 0.000 1.170 188 R HN 0.840 nan 8.270 nan 0.000 0.446 189 T N 0.332 114.845 114.554 -0.068 0.000 2.945 189 T HA 0.608 4.953 4.350 -0.009 0.000 0.286 189 T C -0.548 174.080 174.700 -0.120 0.000 1.025 189 T CA -0.534 61.588 62.100 0.037 0.000 1.039 189 T CB 1.023 69.905 68.868 0.024 0.000 1.068 189 T HN 0.287 nan 8.240 nan 0.000 0.497 190 F N 0.366 120.312 119.950 -0.006 0.000 2.551 190 F HA 0.541 5.062 4.527 -0.009 0.000 0.316 190 F C 0.066 175.862 175.800 -0.006 0.000 1.089 190 F CA -1.453 56.543 58.000 -0.008 0.000 0.915 190 F CB 1.642 40.636 39.000 -0.010 0.000 1.186 190 F HN 0.489 nan 8.300 nan 0.000 0.456 191 L N 4.524 125.839 121.223 0.152 0.000 2.461 191 L HA 0.255 4.590 4.340 -0.009 0.000 0.272 191 L C -1.854 175.080 176.870 0.107 0.000 1.197 191 L CA -1.779 53.116 54.840 0.092 0.000 0.836 191 L CB 0.165 42.256 42.059 0.054 0.000 1.105 191 L HN 0.359 nan 8.230 nan 0.000 0.477 192 P HA -0.000 nan 4.420 nan 0.000 0.265 192 P C 0.451 177.779 177.300 0.045 0.000 1.193 192 P CA -0.061 63.068 63.100 0.049 0.000 0.765 192 P CB 0.610 32.328 31.700 0.030 0.000 0.823 193 T N 1.753 116.328 114.554 0.035 0.000 2.699 193 T HA -0.196 4.149 4.350 -0.009 0.000 0.268 193 T C 1.513 176.233 174.700 0.034 0.000 1.036 193 T CA 1.795 63.915 62.100 0.034 0.000 1.147 193 T CB -0.387 68.489 68.868 0.014 0.000 0.862 193 T HN 0.620 nan 8.240 nan 0.000 0.446 194 E N 1.584 121.798 120.200 0.023 0.000 2.401 194 E HA -0.176 4.168 4.350 -0.009 0.000 0.199 194 E C 0.813 177.426 176.600 0.021 0.000 1.023 194 E CA 1.065 57.477 56.400 0.021 0.000 0.859 194 E CB -0.280 29.424 29.700 0.007 0.000 0.780 194 E HN 0.451 nan 8.360 nan 0.000 0.523 195 D N 0.918 121.332 120.400 0.024 0.000 2.327 195 D HA -0.033 4.601 4.640 -0.009 0.000 0.205 195 D C 1.913 178.227 176.300 0.024 0.000 0.989 195 D CA 1.122 55.136 54.000 0.023 0.000 0.873 195 D CB 0.628 41.442 40.800 0.023 0.000 0.955 195 D HN 0.302 nan 8.370 nan 0.000 0.515 196 V N -2.323 117.608 119.914 0.029 0.000 3.643 196 V HA 0.280 4.395 4.120 -0.009 0.000 0.280 196 V C 0.409 176.514 176.094 0.019 0.000 1.351 196 V CA -0.155 62.159 62.300 0.024 0.000 1.073 196 V CB 0.445 32.288 31.823 0.033 0.000 0.863 196 V HN -0.204 nan 8.190 nan 0.000 0.436 197 V N 2.045 121.975 119.914 0.027 0.000 2.577 197 V HA 0.645 4.759 4.120 -0.009 0.000 0.303 197 V C -0.756 175.356 176.094 0.029 0.000 1.042 197 V CA -0.651 61.663 62.300 0.023 0.000 0.872 197 V CB 1.958 33.826 31.823 0.076 0.000 0.998 197 V HN 0.313 nan 8.190 nan 0.000 0.423 198 K N 3.969 124.345 120.400 -0.040 0.000 2.378 198 K HA 0.660 4.974 4.320 -0.009 0.000 0.252 198 K C -1.432 175.028 176.600 -0.234 0.000 0.931 198 K CA -0.431 55.792 56.287 -0.105 0.000 0.794 198 K CB 2.740 35.176 32.500 -0.108 0.000 1.181 198 K HN 0.444 nan 8.250 nan 0.000 0.425 199 F N 1.433 121.147 119.950 -0.393 0.000 2.492 199 F HA 0.495 5.016 4.527 -0.010 0.000 0.327 199 F C -0.182 175.284 175.800 -0.558 0.000 1.079 199 F CA -0.264 57.547 58.000 -0.314 0.000 0.967 199 F CB 1.270 40.169 39.000 -0.169 0.000 1.169 199 F HN 0.433 nan 8.300 nan 0.000 0.472 200 Y N 0.000 120.388 120.300 0.146 0.000 2.660 200 Y HA 0.000 4.545 4.550 -0.009 0.000 0.201 200 Y CA 0.000 58.154 58.100 0.090 0.000 1.940 200 Y CB 0.000 38.478 38.460 0.030 0.000 1.050 200 Y HN 0.000 nan 8.280 nan 0.000 0.758