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 3og0_1_D DATA FIRST_RESID 1 DATA SEQUENCE MIGLVGKKVG MTRIFTEDGV SIPVTVIEVE ANRVTQVKDL ANDGYRAIQV DATA SEQUENCE TTGAKKANRV TKPEAGHFAK AGVEAGRGLW EFRLAEGEEF TVGQSISVEL DATA SEQUENCE FADVKKVDVT GTSKGKGFAG TVKRWNFRTQ DATHGNSLSH RVPGSIGQNQ DATA SEQUENCE TPGKVFKGKK MAGQMGNERV TVQSLDVVRV DAERNLLLVK GAVPGATGSD DATA SEQUENCE LIVKPAVKA 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.284 176.300 -0.026 0.000 1.140 1 M CA 0.000 55.280 55.300 -0.033 0.000 0.988 1 M CB 0.000 32.572 32.600 -0.046 0.000 1.302 2 I N -0.255 120.265 120.570 -0.083 0.000 3.264 2 I HA 0.945 5.115 4.170 0.000 0.000 0.227 2 I C 0.224 176.228 176.117 -0.188 0.000 1.290 2 I CA -0.355 60.885 61.300 -0.100 0.000 0.734 2 I CB 0.491 38.385 38.000 -0.177 0.000 1.745 2 I HN 0.654 nan 8.210 nan 0.000 0.908 3 G N 0.868 109.359 108.800 -0.515 0.000 2.690 3 G HA2 0.579 4.539 3.960 0.000 0.000 0.293 3 G HA3 0.579 4.539 3.960 0.000 0.000 0.293 3 G C -1.285 172.730 174.900 -1.474 0.000 1.399 3 G CA -0.655 44.093 45.100 -0.587 0.000 0.890 3 G HN 0.382 nan 8.290 nan 0.000 0.485 4 L N 0.077 120.973 121.223 -0.545 0.000 2.332 4 L HA 0.678 5.018 4.340 0.000 0.000 0.269 4 L C 0.142 177.057 176.870 0.075 0.000 1.016 4 L CA -1.208 53.419 54.840 -0.355 0.000 0.809 4 L CB 1.486 43.479 42.059 -0.110 0.000 1.280 4 L HN 0.254 nan 8.230 nan 0.000 0.447 5 V N 0.666 120.617 119.914 0.062 0.000 2.398 5 V HA 0.820 4.940 4.120 0.000 0.000 0.286 5 V C 0.534 176.526 176.094 -0.170 0.000 1.026 5 V CA -0.173 62.061 62.300 -0.109 0.000 0.868 5 V CB 1.207 32.709 31.823 -0.535 0.000 0.982 5 V HN 0.999 nan 8.190 nan 0.000 0.443 6 G N 3.943 112.661 108.800 -0.137 0.000 3.247 6 G HA2 0.700 4.660 3.960 0.000 0.000 0.226 6 G HA3 0.700 4.660 3.960 0.000 0.000 0.226 6 G C -1.169 173.676 174.900 -0.093 0.000 1.220 6 G CA -0.654 44.387 45.100 -0.098 0.000 0.875 6 G HN 0.603 nan 8.290 nan 0.000 0.606 7 K N 0.360 120.727 120.400 -0.056 0.000 2.553 7 K HA 0.375 4.695 4.320 0.000 0.000 0.250 7 K C -0.756 175.827 176.600 -0.029 0.000 0.953 7 K CA -0.701 55.564 56.287 -0.037 0.000 0.800 7 K CB 1.946 34.429 32.500 -0.027 0.000 1.243 7 K HN 0.479 nan 8.250 nan 0.000 0.435 8 K N 3.295 123.681 120.400 -0.023 0.000 2.401 8 K HA 0.115 4.435 4.320 0.000 0.000 0.278 8 K C -0.179 176.411 176.600 -0.017 0.000 1.018 8 K CA -0.015 56.258 56.287 -0.022 0.000 0.981 8 K CB 1.257 33.746 32.500 -0.019 0.000 0.933 8 K HN 0.422 nan 8.250 nan 0.000 0.477 9 V N 2.478 122.380 119.914 -0.019 0.000 3.264 9 V HA 0.273 4.393 4.120 0.000 0.000 0.262 9 V C 0.419 176.504 176.094 -0.016 0.000 1.616 9 V CA 1.020 63.312 62.300 -0.014 0.000 1.033 9 V CB 0.612 32.427 31.823 -0.014 0.000 0.865 9 V HN 0.924 nan 8.190 nan 0.000 0.420 10 G N -0.656 108.131 108.800 -0.021 0.000 3.414 10 G HA2 0.536 4.496 3.960 0.000 0.000 0.196 10 G HA3 0.536 4.496 3.960 0.000 0.000 0.196 10 G C -0.097 174.787 174.900 -0.026 0.000 1.486 10 G CA 0.019 45.105 45.100 -0.023 0.000 0.811 10 G HN 0.250 nan 8.290 nan 0.000 0.704 11 M N 0.605 120.185 119.600 -0.033 0.000 3.898 11 M HA -0.041 4.439 4.480 0.000 0.000 0.163 11 M C -0.821 175.454 176.300 -0.041 0.000 1.488 11 M CA -0.131 55.147 55.300 -0.038 0.000 1.050 11 M CB -1.877 30.705 32.600 -0.031 0.000 1.379 11 M HN 0.516 nan 8.290 nan 0.000 0.344 12 T N 1.500 116.023 114.554 -0.051 0.000 2.901 12 T HA 0.812 5.162 4.350 0.000 0.000 0.293 12 T C 0.337 174.980 174.700 -0.094 0.000 1.084 12 T CA -0.944 61.120 62.100 -0.060 0.000 1.008 12 T CB 2.487 71.328 68.868 -0.045 0.000 1.170 12 T HN 0.597 nan 8.240 nan 0.000 0.509 13 R N 1.044 121.464 120.500 -0.133 0.000 2.519 13 R HA 0.808 5.148 4.340 0.000 0.000 0.244 13 R C -0.570 175.596 176.300 -0.223 0.000 1.241 13 R CA -0.782 55.179 56.100 -0.232 0.000 1.120 13 R CB 0.628 30.697 30.300 -0.384 0.000 1.333 13 R HN 0.613 nan 8.270 nan 0.000 0.587 14 I N 0.452 120.824 120.570 -0.330 0.000 2.623 14 I HA 0.187 4.357 4.170 0.000 0.000 0.265 14 I C -1.491 174.521 176.117 -0.175 0.000 1.365 14 I CA -0.579 60.614 61.300 -0.178 0.000 1.203 14 I CB 0.594 38.540 38.000 -0.090 0.000 1.522 14 I HN 0.523 nan 8.210 nan 0.000 0.442 15 F N 4.448 124.394 119.950 -0.007 0.000 2.496 15 F HA 0.377 4.904 4.527 0.000 0.000 0.344 15 F C 1.182 176.978 175.800 -0.006 0.000 1.155 15 F CA 0.590 58.587 58.000 -0.006 0.000 1.302 15 F CB 1.061 40.058 39.000 -0.005 0.000 1.159 15 F HN 0.336 nan 8.300 nan 0.000 0.595 16 T N 0.327 115.002 114.554 0.202 0.000 2.942 16 T HA 0.272 4.622 4.350 0.000 0.000 0.289 16 T C 0.599 175.354 174.700 0.091 0.000 1.044 16 T CA -0.698 61.466 62.100 0.106 0.000 1.023 16 T CB 1.282 70.187 68.868 0.061 0.000 1.123 16 T HN 0.565 nan 8.240 nan 0.000 0.512 17 E N 1.009 121.241 120.200 0.054 0.000 2.472 17 E HA -0.013 4.337 4.350 0.000 0.000 0.200 17 E C 1.026 177.644 176.600 0.030 0.000 1.046 17 E CA 0.832 57.252 56.400 0.035 0.000 0.871 17 E CB 0.093 29.807 29.700 0.023 0.000 0.806 17 E HN 0.486 nan 8.360 nan 0.000 0.533 18 D N -0.484 119.939 120.400 0.039 0.000 2.262 18 D HA 0.113 4.753 4.640 0.000 0.000 0.212 18 D C 0.788 177.113 176.300 0.042 0.000 0.964 18 D CA 1.155 55.175 54.000 0.032 0.000 0.875 18 D CB 0.453 41.271 40.800 0.029 0.000 0.996 18 D HN 0.222 nan 8.370 nan 0.000 0.497 19 G N 0.644 109.488 108.800 0.073 0.000 2.766 19 G HA2 -0.003 3.957 3.960 0.000 0.000 0.208 19 G HA3 -0.003 3.957 3.960 0.000 0.000 0.208 19 G C -0.800 174.176 174.900 0.127 0.000 0.991 19 G CA -0.542 44.620 45.100 0.103 0.000 1.212 19 G HN 0.131 nan 8.290 nan 0.000 0.617 20 V N 0.652 120.662 119.914 0.161 0.000 2.569 20 V HA 0.652 4.772 4.120 0.000 0.000 0.301 20 V C 0.747 176.855 176.094 0.024 0.000 1.044 20 V CA -0.073 62.278 62.300 0.085 0.000 0.874 20 V CB 1.928 33.773 31.823 0.037 0.000 1.002 20 V HN 0.925 nan 8.190 nan 0.000 0.424 21 S N 6.200 121.871 115.700 -0.049 0.000 4.139 21 S HA 0.251 4.721 4.470 0.000 0.000 0.215 21 S C 0.374 174.855 174.600 -0.199 0.000 1.390 21 S CA -0.567 57.478 58.200 -0.258 0.000 0.885 21 S CB -0.766 62.321 63.200 -0.189 0.000 1.560 21 S HN 0.474 nan 8.310 nan 0.000 0.449 22 I N 6.309 126.772 120.570 -0.179 0.000 2.691 22 I HA 0.119 4.289 4.170 0.000 0.000 0.288 22 I C -1.885 174.151 176.117 -0.135 0.000 1.143 22 I CA -1.881 59.347 61.300 -0.121 0.000 1.364 22 I CB 0.078 38.025 38.000 -0.088 0.000 1.435 22 I HN 0.381 nan 8.210 nan 0.000 0.551 23 P HA 0.098 nan 4.420 nan 0.000 0.268 23 P C -0.210 177.042 177.300 -0.079 0.000 1.485 23 P CA 0.228 63.271 63.100 -0.095 0.000 1.102 23 P CB 1.067 32.723 31.700 -0.073 0.000 1.501 24 V N 4.088 123.952 119.914 -0.083 0.000 2.881 24 V HA 0.467 4.587 4.120 0.000 0.000 0.316 24 V C 0.045 176.101 176.094 -0.064 0.000 1.070 24 V CA -0.312 61.945 62.300 -0.071 0.000 0.976 24 V CB 2.419 34.200 31.823 -0.070 0.000 1.038 24 V HN 0.351 nan 8.190 nan 0.000 0.446 25 T N 3.427 117.944 114.554 -0.061 0.000 2.770 25 T HA 0.439 4.789 4.350 0.000 0.000 0.283 25 T C -0.559 174.107 174.700 -0.055 0.000 0.988 25 T CA -0.198 61.869 62.100 -0.055 0.000 0.957 25 T CB 1.327 70.162 68.868 -0.054 0.000 0.930 25 T HN 0.434 nan 8.240 nan 0.000 0.443 26 V N 5.761 125.647 119.914 -0.046 0.000 2.508 26 V HA 0.370 4.490 4.120 0.000 0.000 0.281 26 V C 0.052 176.121 176.094 -0.042 0.000 1.041 26 V CA -0.099 62.176 62.300 -0.041 0.000 1.016 26 V CB 0.326 32.130 31.823 -0.031 0.000 0.984 26 V HN 0.736 nan 8.190 nan 0.000 0.478 27 I N 4.676 125.218 120.570 -0.046 0.000 2.499 27 I HA 0.417 4.587 4.170 0.000 0.000 0.288 27 I C -0.215 175.882 176.117 -0.034 0.000 1.048 27 I CA -0.353 60.920 61.300 -0.045 0.000 1.062 27 I CB 1.994 39.954 38.000 -0.066 0.000 1.238 27 I HN 0.582 nan 8.210 nan 0.000 0.426 28 E N 7.420 127.603 120.200 -0.028 0.000 2.129 28 E HA 0.399 4.749 4.350 0.000 0.000 0.268 28 E C -1.753 174.833 176.600 -0.022 0.000 0.900 28 E CA -0.528 55.860 56.400 -0.020 0.000 0.755 28 E CB 1.875 31.565 29.700 -0.017 0.000 1.117 28 E HN 0.379 nan 8.360 nan 0.000 0.410 29 V N 5.126 125.033 119.914 -0.012 0.000 2.293 29 V HA 0.204 4.324 4.120 0.000 0.000 0.275 29 V C 0.422 176.505 176.094 -0.018 0.000 1.021 29 V CA -0.580 61.710 62.300 -0.016 0.000 0.815 29 V CB 0.948 32.780 31.823 0.014 0.000 1.025 29 V HN 0.681 nan 8.190 nan 0.000 0.448 30 E N 4.115 124.299 120.200 -0.027 0.000 2.594 30 E HA 0.440 4.790 4.350 0.000 0.000 0.300 30 E C 0.760 177.348 176.600 -0.021 0.000 1.568 30 E CA 0.244 56.632 56.400 -0.021 0.000 1.811 30 E CB 0.248 29.936 29.700 -0.018 0.000 1.458 30 E HN 0.953 nan 8.360 nan 0.000 0.470 31 A N 2.667 125.474 122.820 -0.023 0.000 1.478 31 A HA -0.217 4.103 4.320 0.000 0.000 0.209 31 A C -0.435 177.139 177.584 -0.017 0.000 1.187 31 A CA 0.364 52.387 52.037 -0.023 0.000 0.583 31 A CB -1.379 17.611 19.000 -0.017 0.000 1.272 31 A HN 0.633 nan 8.150 nan 0.000 0.177 32 N N 2.100 120.787 118.700 -0.021 0.000 2.425 32 N HA 0.647 5.387 4.740 0.000 0.000 0.268 32 N C -0.045 175.485 175.510 0.034 0.000 0.991 32 N CA -0.673 52.384 53.050 0.013 0.000 0.931 32 N CB 1.195 39.692 38.487 0.016 0.000 1.130 32 N HN 0.825 nan 8.380 nan 0.000 0.493 33 R N 1.028 121.567 120.500 0.064 0.000 2.598 33 R HA 0.547 4.887 4.340 0.000 0.000 0.279 33 R C -0.433 175.937 176.300 0.117 0.000 0.984 33 R CA -0.894 55.249 56.100 0.072 0.000 0.999 33 R CB 0.280 30.614 30.300 0.057 0.000 1.114 33 R HN 0.434 nan 8.270 nan 0.000 0.493 34 V N 0.534 120.513 119.914 0.107 0.000 2.655 34 V HA 0.173 4.293 4.120 0.000 0.000 0.300 34 V C 0.499 176.665 176.094 0.121 0.000 1.044 34 V CA 0.244 62.619 62.300 0.124 0.000 1.095 34 V CB 0.710 32.593 31.823 0.101 0.000 0.952 34 V HN 0.889 nan 8.190 nan 0.000 0.485 35 T N 3.539 118.167 114.554 0.123 0.000 3.033 35 T HA 0.163 4.513 4.350 0.000 0.000 0.248 35 T C 0.496 175.179 174.700 -0.028 0.000 1.040 35 T CA 0.955 63.077 62.100 0.036 0.000 1.133 35 T CB -0.228 68.650 68.868 0.018 0.000 0.895 35 T HN 1.060 nan 8.240 nan 0.000 0.465 36 Q N 0.109 119.939 119.800 0.049 0.000 2.364 36 Q HA 0.515 4.855 4.340 0.000 0.000 0.257 36 Q C -2.186 173.848 176.000 0.056 0.000 0.956 36 Q CA -0.716 55.114 55.803 0.045 0.000 0.924 36 Q CB 1.410 30.179 28.738 0.052 0.000 1.413 36 Q HN -0.008 nan 8.270 nan 0.000 0.418 37 V N 3.973 123.914 119.914 0.044 0.000 2.348 37 V HA 0.340 4.460 4.120 0.000 0.000 0.270 37 V C -0.216 175.873 176.094 -0.008 0.000 1.037 37 V CA -0.190 62.128 62.300 0.031 0.000 0.872 37 V CB 0.799 32.645 31.823 0.038 0.000 1.002 37 V HN 0.750 nan 8.190 nan 0.000 0.464 38 K N 2.655 123.022 120.400 -0.054 0.000 2.207 38 K HA 0.748 5.068 4.320 0.000 0.000 0.255 38 K C -0.884 175.618 176.600 -0.163 0.000 0.941 38 K CA -0.767 55.444 56.287 -0.126 0.000 0.825 38 K CB 2.686 35.057 32.500 -0.214 0.000 1.119 38 K HN 0.442 nan 8.250 nan 0.000 0.430 39 D N 1.478 121.800 120.400 -0.130 0.000 2.607 39 D HA 0.244 4.884 4.640 0.000 0.000 0.253 39 D C 0.574 176.808 176.300 -0.109 0.000 1.171 39 D CA -0.722 53.221 54.000 -0.095 0.000 1.084 39 D CB 0.712 41.486 40.800 -0.044 0.000 1.203 39 D HN 0.455 nan 8.370 nan 0.000 0.629 40 L N 0.669 121.862 121.223 -0.050 0.000 2.599 40 L HA 0.326 4.666 4.340 0.000 0.000 0.230 40 L C 1.739 178.591 176.870 -0.030 0.000 1.141 40 L CA 0.508 55.330 54.840 -0.029 0.000 0.877 40 L CB -1.024 41.035 42.059 -0.000 0.000 1.009 40 L HN 0.365 nan 8.230 nan 0.000 0.447 41 A N -0.179 122.617 122.820 -0.039 0.000 1.831 41 A HA -0.012 4.308 4.320 0.000 0.000 0.213 41 A C 0.891 178.452 177.584 -0.038 0.000 1.223 41 A CA 0.765 52.784 52.037 -0.030 0.000 0.604 41 A CB -0.444 18.541 19.000 -0.025 0.000 0.878 41 A HN 0.430 nan 8.150 nan 0.000 0.450 42 N N 0.227 118.893 118.700 -0.058 0.000 2.422 42 N HA 0.395 5.135 4.740 0.000 0.000 0.266 42 N C 0.008 175.455 175.510 -0.105 0.000 1.007 42 N CA 0.098 53.111 53.050 -0.063 0.000 0.941 42 N CB 1.270 39.724 38.487 -0.055 0.000 1.115 42 N HN 0.434 nan 8.380 nan 0.000 0.492 43 D N 1.738 122.098 120.400 -0.066 0.000 4.703 43 D HA -0.196 4.444 4.640 0.000 0.000 0.135 43 D C 0.182 176.468 176.300 -0.024 0.000 0.688 43 D CA 2.131 56.102 54.000 -0.049 0.000 1.130 43 D CB -1.053 39.664 40.800 -0.138 0.000 0.647 43 D HN 0.746 nan 8.370 nan 0.000 0.576 44 G N 0.393 109.163 108.800 -0.051 0.000 4.398 44 G HA2 0.352 4.312 3.960 0.000 0.000 0.224 44 G HA3 0.352 4.312 3.960 0.000 0.000 0.224 44 G C -0.696 174.266 174.900 0.103 0.000 0.991 44 G CA 0.518 45.628 45.100 0.018 0.000 1.262 44 G HN 0.769 nan 8.290 nan 0.000 0.704 45 Y N -1.314 118.993 120.300 0.013 0.000 2.615 45 Y HA 0.829 5.379 4.550 0.000 0.000 0.341 45 Y C -0.395 175.516 175.900 0.020 0.000 1.089 45 Y CA -1.871 56.238 58.100 0.015 0.000 1.049 45 Y CB 1.170 39.639 38.460 0.015 0.000 1.296 45 Y HN -0.018 nan 8.280 nan 0.000 0.470 46 R N 1.880 122.519 120.500 0.233 0.000 2.229 46 R HA 0.823 5.163 4.340 0.000 0.000 0.328 46 R C -0.925 175.528 176.300 0.255 0.000 1.009 46 R CA -0.295 55.887 56.100 0.136 0.000 0.864 46 R CB 1.150 31.505 30.300 0.091 0.000 1.085 46 R HN 0.977 nan 8.270 nan 0.000 0.453 47 A N 3.296 126.220 122.820 0.174 0.000 2.467 47 A HA 0.627 4.947 4.320 0.000 0.000 0.301 47 A C -1.605 176.072 177.584 0.154 0.000 1.126 47 A CA -0.690 51.491 52.037 0.240 0.000 0.632 47 A CB 1.559 20.847 19.000 0.481 0.000 1.331 47 A HN 0.670 nan 8.150 nan 0.000 0.482 48 I N 0.709 121.398 120.570 0.199 0.000 2.606 48 I HA 0.241 4.411 4.170 0.000 0.000 0.275 48 I C -0.514 175.746 176.117 0.237 0.000 1.220 48 I CA -0.067 61.339 61.300 0.176 0.000 1.098 48 I CB 1.065 39.151 38.000 0.143 0.000 1.321 48 I HN 0.937 nan 8.210 nan 0.000 0.468 49 Q N 6.238 126.160 119.800 0.203 0.000 2.330 49 Q HA 0.460 4.800 4.340 0.000 0.000 0.279 49 Q C -1.223 174.939 176.000 0.270 0.000 1.024 49 Q CA -0.077 55.863 55.803 0.228 0.000 0.900 49 Q CB 1.281 30.134 28.738 0.191 0.000 1.221 49 Q HN 0.567 nan 8.270 nan 0.000 0.396 50 V N 0.318 120.447 119.914 0.358 0.000 3.102 50 V HA 0.773 4.893 4.120 0.000 0.000 0.312 50 V C -0.607 175.756 176.094 0.448 0.000 1.135 50 V CA -0.844 61.674 62.300 0.362 0.000 1.022 50 V CB 2.238 34.281 31.823 0.366 0.000 1.056 50 V HN 0.792 nan 8.190 nan 0.000 0.436 51 T N 1.235 115.989 114.554 0.334 0.000 2.916 51 T HA 0.626 4.976 4.350 0.000 0.000 0.298 51 T C 0.270 175.064 174.700 0.156 0.000 1.031 51 T CA 0.198 62.503 62.100 0.341 0.000 0.993 51 T CB 2.065 71.129 68.868 0.326 0.000 1.045 51 T HN 0.972 nan 8.240 nan 0.000 0.454 52 T N 1.321 115.923 114.554 0.079 0.000 3.311 52 T HA 0.332 4.682 4.350 0.000 0.000 0.239 52 T C 1.388 176.088 174.700 0.000 0.000 0.976 52 T CA 0.343 62.433 62.100 -0.016 0.000 1.283 52 T CB -0.459 68.325 68.868 -0.140 0.000 1.113 52 T HN 0.666 nan 8.240 nan 0.000 0.392 53 G N 1.134 109.940 108.800 0.011 0.000 2.486 53 G HA2 0.549 4.509 3.960 0.000 0.000 0.272 53 G HA3 0.549 4.509 3.960 0.000 0.000 0.272 53 G C -0.460 174.457 174.900 0.029 0.000 1.426 53 G CA -0.036 45.076 45.100 0.020 0.000 1.058 53 G HN 0.651 nan 8.290 nan 0.000 0.531 54 A N -0.879 121.956 122.820 0.026 0.000 2.337 54 A HA 0.754 5.074 4.320 0.000 0.000 0.329 54 A C -0.073 177.528 177.584 0.029 0.000 1.146 54 A CA -0.569 51.475 52.037 0.012 0.000 0.800 54 A CB 1.604 20.605 19.000 0.002 0.000 1.220 54 A HN 0.436 nan 8.150 nan 0.000 0.472 55 K N 1.095 121.504 120.400 0.015 0.000 2.435 55 K HA 0.355 4.675 4.320 0.000 0.000 0.251 55 K C -1.032 175.577 176.600 0.015 0.000 0.954 55 K CA -0.581 55.725 56.287 0.031 0.000 0.820 55 K CB 1.891 34.424 32.500 0.054 0.000 1.292 55 K HN 0.809 nan 8.250 nan 0.000 0.436 56 K N 1.139 121.554 120.400 0.025 0.000 2.249 56 K HA 0.238 4.558 4.320 0.000 0.000 0.280 56 K C 0.769 177.383 176.600 0.022 0.000 1.033 56 K CA -0.144 56.155 56.287 0.019 0.000 0.946 56 K CB 1.036 33.550 32.500 0.022 0.000 1.005 56 K HN 0.609 nan 8.250 nan 0.000 0.469 57 A N 3.107 125.935 122.820 0.014 0.000 2.209 57 A HA -0.109 4.211 4.320 0.000 0.000 0.212 57 A C 0.978 178.578 177.584 0.026 0.000 1.158 57 A CA 0.873 52.922 52.037 0.020 0.000 0.742 57 A CB -0.295 18.712 19.000 0.011 0.000 0.790 57 A HN 0.710 nan 8.150 nan 0.000 0.472 58 N N -0.672 118.042 118.700 0.023 0.000 2.373 58 N HA 0.023 4.763 4.740 0.000 0.000 0.181 58 N C 1.212 176.738 175.510 0.026 0.000 1.082 58 N CA 0.365 53.429 53.050 0.022 0.000 0.885 58 N CB 0.077 38.575 38.487 0.017 0.000 0.977 58 N HN 0.312 nan 8.380 nan 0.000 0.462 59 R N 0.079 120.598 120.500 0.032 0.000 2.487 59 R HA 0.225 4.565 4.340 0.000 0.000 0.272 59 R C -0.254 176.074 176.300 0.046 0.000 0.928 59 R CA -0.108 56.013 56.100 0.035 0.000 1.077 59 R CB 0.567 30.887 30.300 0.034 0.000 1.265 59 R HN -0.013 nan 8.270 nan 0.000 0.537 60 V N 3.409 123.358 119.914 0.059 0.000 2.461 60 V HA 0.148 4.268 4.120 0.000 0.000 0.275 60 V C 0.228 176.370 176.094 0.079 0.000 1.047 60 V CA -0.142 62.210 62.300 0.087 0.000 0.955 60 V CB 1.306 33.202 31.823 0.121 0.000 0.988 60 V HN 0.396 nan 8.190 nan 0.000 0.471 61 T N 3.506 118.102 114.554 0.070 0.000 2.913 61 T HA 0.260 4.610 4.350 0.000 0.000 0.297 61 T C 1.045 175.777 174.700 0.054 0.000 1.029 61 T CA -0.458 61.670 62.100 0.047 0.000 1.104 61 T CB 1.009 69.892 68.868 0.024 0.000 0.964 61 T HN 0.652 nan 8.240 nan 0.000 0.532 62 K N 1.983 122.406 120.400 0.038 0.000 2.089 62 K HA -0.057 4.263 4.320 0.000 0.000 0.210 62 K C -0.772 175.845 176.600 0.028 0.000 1.048 62 K CA 1.667 57.976 56.287 0.037 0.000 0.926 62 K CB -1.329 31.184 32.500 0.023 0.000 0.714 62 K HN 0.552 nan 8.250 nan 0.000 0.448 63 P HA -0.079 nan 4.420 nan 0.000 0.221 63 P C 0.537 177.817 177.300 -0.032 0.000 1.150 63 P CA 1.069 64.156 63.100 -0.022 0.000 0.800 63 P CB 0.237 31.914 31.700 -0.039 0.000 0.787 64 E N -0.191 120.014 120.200 0.008 0.000 2.024 64 E HA -0.019 4.331 4.350 0.000 0.000 0.190 64 E C 2.161 178.814 176.600 0.089 0.000 0.974 64 E CA 0.881 57.301 56.400 0.033 0.000 0.810 64 E CB -0.603 29.165 29.700 0.114 0.000 0.775 64 E HN 0.044 nan 8.360 nan 0.000 0.453 65 A N 1.206 124.155 122.820 0.215 0.000 1.978 65 A HA -0.145 4.175 4.320 0.000 0.000 0.220 65 A C 2.335 180.086 177.584 0.279 0.000 1.170 65 A CA 1.857 54.110 52.037 0.360 0.000 0.636 65 A CB -1.093 18.034 19.000 0.210 0.000 0.810 65 A HN 0.370 nan 8.150 nan 0.000 0.448 66 G N -1.732 107.135 108.800 0.113 0.000 2.421 66 G HA2 -0.238 3.722 3.960 0.000 0.000 0.217 66 G HA3 -0.238 3.722 3.960 0.000 0.000 0.217 66 G C 1.390 176.296 174.900 0.009 0.000 1.143 66 G CA 1.133 46.273 45.100 0.067 0.000 0.784 66 G HN 0.710 nan 8.290 nan 0.000 0.541 67 H N 0.399 119.315 119.070 -0.257 0.000 2.539 67 H HA -0.022 4.534 4.556 0.000 0.000 0.292 67 H C 0.322 175.321 175.328 -0.548 0.000 1.069 67 H CA -0.062 55.721 56.048 -0.441 0.000 1.244 67 H CB -0.448 28.951 29.762 -0.606 0.000 1.365 67 H HN 0.376 nan 8.280 nan 0.000 0.575 68 F N -0.996 118.939 119.950 -0.025 0.000 2.899 68 F HA 0.456 4.983 4.527 0.000 0.000 0.308 68 F C 1.184 176.967 175.800 -0.028 0.000 1.221 68 F CA 0.190 58.147 58.000 -0.070 0.000 1.265 68 F CB 0.338 39.318 39.000 -0.033 0.000 1.253 68 F HN 0.221 nan 8.300 nan 0.000 0.534 69 A N 0.120 122.972 122.820 0.054 0.000 1.995 69 A HA 0.128 4.448 4.320 0.000 0.000 0.200 69 A C 2.090 179.690 177.584 0.026 0.000 1.566 69 A CA 0.017 52.084 52.037 0.049 0.000 0.895 69 A CB 0.102 19.125 19.000 0.039 0.000 1.046 69 A HN 0.257 nan 8.150 nan 0.000 0.523 70 K N 0.155 120.557 120.400 0.003 0.000 2.097 70 K HA 0.091 4.411 4.320 0.000 0.000 0.206 70 K C 0.905 177.507 176.600 0.003 0.000 1.049 70 K CA 1.027 57.315 56.287 0.001 0.000 0.933 70 K CB -0.143 32.356 32.500 -0.001 0.000 0.717 70 K HN 0.500 nan 8.250 nan 0.000 0.442 71 A N 0.360 123.179 122.820 -0.003 0.000 2.313 71 A HA 0.599 4.919 4.320 0.000 0.000 0.323 71 A C 0.068 177.689 177.584 0.062 0.000 1.133 71 A CA -0.432 51.621 52.037 0.026 0.000 0.847 71 A CB 0.764 19.777 19.000 0.020 0.000 1.308 71 A HN 0.206 nan 8.150 nan 0.000 0.475 72 G N -0.988 107.847 108.800 0.058 0.000 2.647 72 G HA2 0.425 4.385 3.960 0.000 0.000 0.234 72 G HA3 0.425 4.385 3.960 0.000 0.000 0.234 72 G C 0.059 175.010 174.900 0.085 0.000 1.252 72 G CA 0.371 45.503 45.100 0.053 0.000 0.846 72 G HN 1.344 nan 8.290 nan 0.000 0.589 73 V N 0.426 120.365 119.914 0.042 0.000 2.716 73 V HA 0.741 4.861 4.120 0.000 0.000 0.304 73 V C 0.407 176.386 176.094 -0.192 0.000 1.053 73 V CA -0.226 62.059 62.300 -0.025 0.000 0.984 73 V CB 1.670 33.498 31.823 0.009 0.000 1.021 73 V HN 1.013 nan 8.190 nan 0.000 0.467 74 E N 3.676 123.582 120.200 -0.490 0.000 2.951 74 E HA 0.322 4.672 4.350 0.000 0.000 0.110 74 E C 0.291 176.576 176.600 -0.524 0.000 0.875 74 E CA 0.570 56.742 56.400 -0.379 0.000 1.559 74 E CB -0.103 29.478 29.700 -0.198 0.000 0.927 74 E HN 1.470 nan 8.360 nan 0.000 0.336 75 A N 0.461 122.754 122.820 -0.879 0.000 5.273 75 A HA -0.066 4.254 4.320 0.000 0.000 0.350 75 A C 1.171 178.598 177.584 -0.263 0.000 1.652 75 A CA 2.009 53.698 52.037 -0.581 0.000 0.709 75 A CB -1.905 16.976 19.000 -0.198 0.000 1.486 75 A HN 1.638 nan 8.150 nan 0.000 0.411 76 G N -3.329 105.444 108.800 -0.044 0.000 3.055 76 G HA2 0.178 4.138 3.960 0.000 0.000 0.686 76 G HA3 0.178 4.138 3.960 0.000 0.000 0.686 76 G C 0.177 175.211 174.900 0.223 0.000 1.087 76 G CA 0.855 46.010 45.100 0.091 0.000 0.779 76 G HN 1.400 nan 8.290 nan 0.000 0.599 77 R N 0.750 121.396 120.500 0.242 0.000 2.311 77 R HA -0.210 4.130 4.340 0.000 0.000 0.255 77 R C 1.909 178.433 176.300 0.374 0.000 1.101 77 R CA 3.091 59.388 56.100 0.328 0.000 0.948 77 R CB -0.281 30.255 30.300 0.394 0.000 0.943 77 R HN 1.764 nan 8.270 nan 0.000 0.448 78 G N -2.374 106.735 108.800 0.514 0.000 2.604 78 G HA2 0.458 4.418 3.960 0.000 0.000 0.242 78 G HA3 0.458 4.418 3.960 0.000 0.000 0.242 78 G C -1.842 172.970 174.900 -0.148 0.000 1.208 78 G CA -0.793 44.254 45.100 -0.087 0.000 0.912 78 G HN -0.009 nan 8.290 nan 0.000 0.502 79 L N 0.635 121.388 121.223 -0.784 0.000 2.441 79 L HA 0.544 4.884 4.340 0.000 0.000 0.270 79 L C -0.969 175.620 176.870 -0.468 0.000 0.973 79 L CA -0.556 54.129 54.840 -0.259 0.000 0.842 79 L CB 0.828 42.827 42.059 -0.100 0.000 1.239 79 L HN 0.614 nan 8.230 nan 0.000 0.406 80 W N 1.383 122.709 121.300 0.044 0.000 3.207 80 W HA 0.651 5.311 4.660 0.000 0.000 0.340 80 W C -0.149 176.315 176.519 -0.091 0.000 1.336 80 W CA -0.482 56.827 57.345 -0.060 0.000 1.097 80 W CB 2.300 31.698 29.460 -0.103 0.000 1.671 80 W HN 0.475 nan 8.180 nan 0.000 0.636 81 E N 0.547 120.721 120.200 -0.044 0.000 2.321 81 E HA 0.358 4.708 4.350 0.000 0.000 0.281 81 E C -2.209 174.175 176.600 -0.360 0.000 0.910 81 E CA -0.400 55.954 56.400 -0.075 0.000 0.770 81 E CB 1.680 31.391 29.700 0.017 0.000 1.225 81 E HN 0.193 nan 8.360 nan 0.000 0.417 82 F N 3.160 123.195 119.950 0.141 0.000 2.499 82 F HA 0.462 4.989 4.527 0.000 0.000 0.333 82 F C 0.377 176.237 175.800 0.100 0.000 1.138 82 F CA -0.975 57.086 58.000 0.102 0.000 0.945 82 F CB 1.303 40.351 39.000 0.079 0.000 1.181 82 F HN 0.172 nan 8.300 nan 0.000 0.435 83 R N 3.466 124.100 120.500 0.222 0.000 2.590 83 R HA 0.496 4.836 4.340 0.000 0.000 0.274 83 R C -0.833 175.565 176.300 0.162 0.000 1.061 83 R CA -0.488 55.721 56.100 0.181 0.000 1.081 83 R CB 0.649 31.010 30.300 0.102 0.000 0.984 83 R HN 0.655 nan 8.270 nan 0.000 0.448 84 L N -1.284 120.019 121.223 0.133 0.000 2.385 84 L HA 0.696 5.036 4.340 0.000 0.000 0.273 84 L C -0.186 176.720 176.870 0.060 0.000 0.990 84 L CA -0.886 54.003 54.840 0.082 0.000 0.821 84 L CB 2.116 44.210 42.059 0.060 0.000 1.279 84 L HN 0.536 nan 8.230 nan 0.000 0.412 85 A N 2.113 124.956 122.820 0.038 0.000 2.736 85 A HA 0.592 4.912 4.320 0.000 0.000 0.335 85 A C 0.472 178.063 177.584 0.012 0.000 1.446 85 A CA -0.198 51.856 52.037 0.029 0.000 1.028 85 A CB -0.633 18.384 19.000 0.027 0.000 1.154 85 A HN 0.984 nan 8.150 nan 0.000 0.507 86 E N 0.266 120.472 120.200 0.010 0.000 3.496 86 E HA -0.198 4.152 4.350 0.000 0.000 0.300 86 E C 0.610 177.199 176.600 -0.019 0.000 0.877 86 E CA 0.858 57.257 56.400 -0.002 0.000 1.050 86 E CB -1.635 28.065 29.700 -0.000 0.000 1.532 86 E HN 0.921 nan 8.360 nan 0.000 0.447 87 G N 1.138 109.924 108.800 -0.024 0.000 2.468 87 G HA2 0.439 4.399 3.960 0.000 0.000 0.315 87 G HA3 0.439 4.399 3.960 0.000 0.000 0.315 87 G C -0.345 174.514 174.900 -0.067 0.000 1.203 87 G CA -0.456 44.615 45.100 -0.049 0.000 0.962 87 G HN 0.011 nan 8.290 nan 0.000 0.476 88 E N 1.328 121.469 120.200 -0.100 0.000 2.280 88 E HA 0.512 4.862 4.350 0.000 0.000 0.264 88 E C -0.482 175.985 176.600 -0.223 0.000 1.064 88 E CA -0.323 55.995 56.400 -0.136 0.000 0.900 88 E CB 1.753 31.368 29.700 -0.141 0.000 1.123 88 E HN 0.535 nan 8.360 nan 0.000 0.418 89 E N 0.472 120.525 120.200 -0.244 0.000 2.375 89 E HA 0.220 4.570 4.350 0.000 0.000 0.280 89 E C -1.402 175.050 176.600 -0.247 0.000 0.972 89 E CA -0.623 55.581 56.400 -0.328 0.000 0.782 89 E CB 1.146 30.751 29.700 -0.159 0.000 1.229 89 E HN 0.205 nan 8.360 nan 0.000 0.439 90 F N 0.949 120.900 119.950 0.002 0.000 2.529 90 F HA 0.046 4.573 4.527 0.000 0.000 0.365 90 F C 1.966 177.772 175.800 0.009 0.000 1.102 90 F CA 0.038 58.039 58.000 0.003 0.000 1.271 90 F CB 0.659 39.660 39.000 0.001 0.000 1.120 90 F HN 0.405 nan 8.300 nan 0.000 0.579 91 T N 2.400 117.076 114.554 0.204 0.000 3.320 91 T HA 0.053 4.403 4.350 0.000 0.000 0.258 91 T C 0.118 174.876 174.700 0.097 0.000 1.176 91 T CA 0.294 62.461 62.100 0.112 0.000 1.037 91 T CB -0.791 68.123 68.868 0.076 0.000 0.958 91 T HN 0.334 nan 8.240 nan 0.000 0.545 92 V N -0.206 119.783 119.914 0.126 0.000 2.919 92 V HA 0.765 4.885 4.120 0.000 0.000 0.316 92 V C 0.706 176.859 176.094 0.099 0.000 1.077 92 V CA -0.715 61.636 62.300 0.086 0.000 0.977 92 V CB 1.683 33.536 31.823 0.050 0.000 1.039 92 V HN 0.265 nan 8.190 nan 0.000 0.441 93 G N 2.799 111.644 108.800 0.075 0.000 2.230 93 G HA2 -0.018 3.942 3.960 0.000 0.000 0.282 93 G HA3 -0.018 3.942 3.960 0.000 0.000 0.282 93 G C 0.296 175.240 174.900 0.074 0.000 0.999 93 G CA 0.585 45.728 45.100 0.072 0.000 1.326 93 G HN 0.871 nan 8.290 nan 0.000 0.397 94 Q N 2.606 122.460 119.800 0.090 0.000 2.237 94 Q HA 0.189 4.529 4.340 0.000 0.000 0.252 94 Q C 0.579 176.610 176.000 0.051 0.000 0.877 94 Q CA -0.458 55.405 55.803 0.100 0.000 1.011 94 Q CB -0.073 28.754 28.738 0.149 0.000 1.118 94 Q HN 0.471 nan 8.270 nan 0.000 0.458 95 S N 0.957 116.678 115.700 0.036 0.000 3.776 95 S HA -0.149 4.321 4.470 0.000 0.000 0.453 95 S C 0.005 174.600 174.600 -0.009 0.000 1.121 95 S CA 0.690 58.898 58.200 0.013 0.000 0.869 95 S CB -0.198 63.006 63.200 0.008 0.000 0.648 95 S HN 0.427 nan 8.310 nan 0.000 0.469 96 I N 2.823 123.374 120.570 -0.031 0.000 2.433 96 I HA 0.354 4.524 4.170 0.000 0.000 0.292 96 I C 0.472 176.546 176.117 -0.070 0.000 1.001 96 I CA -0.575 60.685 61.300 -0.066 0.000 1.119 96 I CB 1.997 39.930 38.000 -0.112 0.000 1.289 96 I HN 0.384 nan 8.210 nan 0.000 0.438 97 S N 2.886 118.546 115.700 -0.067 0.000 2.686 97 S HA 0.152 4.622 4.470 0.000 0.000 0.270 97 S C 1.295 175.851 174.600 -0.073 0.000 1.194 97 S CA -0.720 57.449 58.200 -0.052 0.000 0.990 97 S CB 1.793 64.973 63.200 -0.033 0.000 1.029 97 S HN 0.636 nan 8.310 nan 0.000 0.560 98 V N -0.131 119.773 119.914 -0.017 0.000 3.241 98 V HA -0.105 4.015 4.120 0.000 0.000 0.269 98 V C 1.766 177.860 176.094 -0.000 0.000 1.151 98 V CA 1.677 64.005 62.300 0.047 0.000 1.158 98 V CB -1.703 30.222 31.823 0.168 0.000 0.764 98 V HN 0.964 nan 8.190 nan 0.000 0.508 99 E N 0.729 120.905 120.200 -0.039 0.000 2.271 99 E HA -0.331 4.019 4.350 0.000 0.000 0.209 99 E C 2.093 178.626 176.600 -0.112 0.000 1.046 99 E CA 2.084 58.453 56.400 -0.052 0.000 0.840 99 E CB -0.734 28.931 29.700 -0.059 0.000 0.738 99 E HN 0.525 nan 8.360 nan 0.000 0.470 100 L N 0.712 121.784 121.223 -0.251 0.000 2.051 100 L HA -0.165 4.175 4.340 0.000 0.000 0.214 100 L C 1.232 177.864 176.870 -0.398 0.000 1.076 100 L CA 1.821 56.409 54.840 -0.421 0.000 0.758 100 L CB -0.768 40.856 42.059 -0.725 0.000 0.890 100 L HN 0.207 nan 8.230 nan 0.000 0.433 101 F N 0.062 119.980 119.950 -0.053 0.000 2.783 101 F HA 0.193 4.720 4.527 0.000 0.000 0.338 101 F C 1.569 177.349 175.800 -0.033 0.000 1.178 101 F CA -0.179 57.795 58.000 -0.044 0.000 1.343 101 F CB -0.805 38.169 39.000 -0.044 0.000 1.496 101 F HN 0.097 nan 8.300 nan 0.000 0.583 102 A N 0.662 123.518 122.820 0.060 0.000 2.213 102 A HA -0.139 4.181 4.320 0.000 0.000 0.192 102 A C 2.044 179.659 177.584 0.052 0.000 1.296 102 A CA 1.338 53.399 52.037 0.040 0.000 0.703 102 A CB -0.578 18.423 19.000 0.002 0.000 0.941 102 A HN 0.352 nan 8.150 nan 0.000 0.517 103 D N -0.259 120.160 120.400 0.031 0.000 2.384 103 D HA -0.011 4.629 4.640 0.000 0.000 0.222 103 D C 0.336 176.663 176.300 0.046 0.000 0.976 103 D CA 0.339 54.356 54.000 0.030 0.000 0.915 103 D CB -0.438 40.371 40.800 0.016 0.000 0.896 103 D HN 0.057 nan 8.370 nan 0.000 0.523 104 V N 1.745 121.706 119.914 0.079 0.000 2.425 104 V HA -0.067 4.053 4.120 0.000 0.000 0.276 104 V C 1.348 177.495 176.094 0.089 0.000 1.017 104 V CA 0.785 63.154 62.300 0.115 0.000 1.062 104 V CB 0.632 32.600 31.823 0.241 0.000 0.997 104 V HN 0.022 nan 8.190 nan 0.000 0.476 105 K N 3.484 123.911 120.400 0.044 0.000 2.402 105 K HA 0.190 4.510 4.320 0.000 0.000 0.204 105 K C 0.819 177.412 176.600 -0.011 0.000 1.056 105 K CA -0.347 55.945 56.287 0.008 0.000 1.069 105 K CB 0.848 33.351 32.500 0.004 0.000 0.888 105 K HN 0.410 nan 8.250 nan 0.000 0.546 106 K N 0.840 121.243 120.400 0.006 0.000 2.143 106 K HA 0.145 4.465 4.320 0.000 0.000 0.209 106 K C 0.002 176.579 176.600 -0.037 0.000 1.042 106 K CA 0.241 56.526 56.287 -0.004 0.000 1.000 106 K CB 0.019 32.531 32.500 0.020 0.000 1.134 106 K HN -0.172 nan 8.250 nan 0.000 0.456 107 V N 1.984 121.883 119.914 -0.026 0.000 3.301 107 V HA -0.168 3.952 4.120 0.000 0.000 0.474 107 V C -0.065 176.001 176.094 -0.045 0.000 0.682 107 V CA 0.332 62.586 62.300 -0.077 0.000 2.015 107 V CB -0.533 31.158 31.823 -0.221 0.000 2.470 107 V HN 0.537 nan 8.190 nan 0.000 0.499 108 D N 2.304 122.699 120.400 -0.008 0.000 2.144 108 D HA 0.167 4.807 4.640 0.000 0.000 0.207 108 D C 0.947 177.242 176.300 -0.008 0.000 0.970 108 D CA 1.838 55.840 54.000 0.003 0.000 0.853 108 D CB 0.304 41.124 40.800 0.033 0.000 1.007 108 D HN 0.992 nan 8.370 nan 0.000 0.469 109 V N 1.492 121.405 119.914 -0.002 0.000 4.139 109 V HA -0.187 3.933 4.120 0.000 0.000 0.423 109 V C -0.200 175.897 176.094 0.005 0.000 0.673 109 V CA 0.178 62.471 62.300 -0.011 0.000 1.778 109 V CB -1.988 29.809 31.823 -0.044 0.000 2.178 109 V HN 0.112 nan 8.190 nan 0.000 0.486 110 T N 3.300 117.870 114.554 0.028 0.000 2.909 110 T HA 0.734 5.084 4.350 0.000 0.000 0.289 110 T C 0.643 175.355 174.700 0.022 0.000 1.005 110 T CA 0.291 62.406 62.100 0.025 0.000 1.084 110 T CB 1.903 70.794 68.868 0.039 0.000 0.975 110 T HN 1.333 nan 8.240 nan 0.000 0.509 111 G N 0.763 109.572 108.800 0.014 0.000 2.682 111 G HA2 0.539 4.499 3.960 0.000 0.000 0.290 111 G HA3 0.539 4.499 3.960 0.000 0.000 0.290 111 G C 0.178 175.086 174.900 0.013 0.000 1.425 111 G CA -0.658 44.451 45.100 0.015 0.000 0.807 111 G HN 0.578 nan 8.290 nan 0.000 0.482 112 T N -0.259 114.305 114.554 0.016 0.000 3.379 112 T HA 0.529 4.879 4.350 0.000 0.000 0.194 112 T C 0.810 175.504 174.700 -0.011 0.000 0.806 112 T CA 1.187 63.292 62.100 0.008 0.000 2.531 112 T CB -0.265 68.614 68.868 0.017 0.000 1.786 112 T HN 1.252 nan 8.240 nan 0.000 0.360 113 S N -0.708 114.983 115.700 -0.016 0.000 2.688 113 S HA 0.299 4.769 4.470 0.000 0.000 0.266 113 S C -1.967 172.613 174.600 -0.033 0.000 1.061 113 S CA -1.016 57.165 58.200 -0.031 0.000 0.844 113 S CB 0.289 63.461 63.200 -0.047 0.000 1.103 113 S HN 0.603 nan 8.310 nan 0.000 0.471 114 K N 0.606 120.980 120.400 -0.044 0.000 2.319 114 K HA 0.468 4.788 4.320 0.000 0.000 0.265 114 K C 0.656 177.225 176.600 -0.052 0.000 1.000 114 K CA -0.007 56.254 56.287 -0.044 0.000 0.943 114 K CB -0.107 32.361 32.500 -0.053 0.000 0.950 114 K HN 0.665 nan 8.250 nan 0.000 0.485 115 G N 2.182 110.958 108.800 -0.040 0.000 4.198 115 G HA2 0.024 3.984 3.960 0.000 0.000 0.282 115 G HA3 0.024 3.984 3.960 0.000 0.000 0.282 115 G C 0.492 175.363 174.900 -0.048 0.000 1.262 115 G CA -0.585 44.492 45.100 -0.039 0.000 1.473 115 G HN 0.457 nan 8.290 nan 0.000 0.624 116 K N 1.031 121.371 120.400 -0.100 0.000 2.001 116 K HA 0.085 4.405 4.320 0.000 0.000 0.208 116 K C 1.695 178.160 176.600 -0.224 0.000 1.048 116 K CA 0.964 57.159 56.287 -0.154 0.000 0.932 116 K CB -0.587 31.767 32.500 -0.243 0.000 0.715 116 K HN 0.729 nan 8.250 nan 0.000 0.437 117 G N 0.541 109.179 108.800 -0.270 0.000 2.796 117 G HA2 -0.279 3.681 3.960 0.000 0.000 0.226 117 G HA3 -0.279 3.681 3.960 0.000 0.000 0.226 117 G C 0.588 175.194 174.900 -0.490 0.000 1.381 117 G CA 0.625 45.601 45.100 -0.208 0.000 0.867 117 G HN 0.361 nan 8.290 nan 0.000 0.552 118 F N -2.897 117.041 119.950 -0.019 0.000 2.570 118 F HA -0.071 4.456 4.527 -0.000 0.000 0.658 118 F C 2.336 178.127 175.800 -0.015 0.000 0.496 118 F CA 3.952 61.945 58.000 -0.012 0.000 0.720 118 F CB -1.382 37.613 39.000 -0.009 0.000 1.575 118 F HN 2.842 nan 8.300 nan 0.000 0.257 119 A N 0.263 122.558 122.820 -0.874 0.000 1.823 119 A HA 0.351 4.671 4.320 0.000 0.000 0.275 119 A C 2.105 179.770 177.584 0.134 0.000 2.239 119 A CA 2.205 53.979 52.037 -0.438 0.000 1.062 119 A CB -2.340 16.570 19.000 -0.150 0.000 1.438 119 A HN 3.354 nan 8.150 nan 0.000 0.699 120 G N -1.872 107.105 108.800 0.295 0.000 2.915 120 G HA2 0.287 4.247 3.960 0.000 0.000 0.337 120 G HA3 0.287 4.247 3.960 0.000 0.000 0.337 120 G C 0.198 175.191 174.900 0.155 0.000 1.477 120 G CA 0.638 45.894 45.100 0.260 0.000 0.916 120 G HN 2.348 nan 8.290 nan 0.000 0.550 121 T N -0.651 113.986 114.554 0.139 0.000 2.814 121 T HA 0.681 5.031 4.350 0.000 0.000 0.284 121 T C 1.764 176.529 174.700 0.107 0.000 0.998 121 T CA 0.828 62.981 62.100 0.089 0.000 0.935 121 T CB 1.424 70.349 68.868 0.095 0.000 1.167 121 T HN 2.141 nan 8.240 nan 0.000 0.545 122 V N -0.602 119.381 119.914 0.115 0.000 0.661 122 V HA -0.367 3.753 4.120 0.000 0.000 0.092 122 V C 2.091 178.224 176.094 0.065 0.000 1.201 122 V CA 2.052 64.440 62.300 0.146 0.000 3.194 122 V CB -1.779 30.134 31.823 0.150 0.000 0.411 122 V HN 0.999 nan 8.190 nan 0.000 0.399 123 K N 0.165 120.599 120.400 0.057 0.000 2.173 123 K HA -0.253 4.067 4.320 0.000 0.000 0.207 123 K C 2.151 178.686 176.600 -0.109 0.000 1.046 123 K CA 2.410 58.699 56.287 0.004 0.000 0.929 123 K CB -0.104 32.430 32.500 0.057 0.000 0.720 123 K HN 0.576 nan 8.250 nan 0.000 0.453 124 R N -0.893 119.512 120.500 -0.158 0.000 2.040 124 R HA -0.065 4.275 4.340 0.000 0.000 0.219 124 R C 1.181 177.201 176.300 -0.466 0.000 1.216 124 R CA 1.629 57.492 56.100 -0.396 0.000 0.952 124 R CB -0.269 29.779 30.300 -0.419 0.000 0.833 124 R HN 0.252 nan 8.270 nan 0.000 0.456 125 W N 0.942 122.096 121.300 -0.243 0.000 3.316 125 W HA 0.308 4.968 4.660 -0.000 0.000 0.327 125 W C -0.532 175.943 176.519 -0.075 0.000 1.232 125 W CA -0.359 56.806 57.345 -0.300 0.000 1.805 125 W CB 0.029 29.045 29.460 -0.739 0.000 1.090 125 W HN 0.366 nan 8.180 nan 0.000 0.654 126 N N 0.395 119.204 118.700 0.181 0.000 2.663 126 N HA -0.219 4.521 4.740 0.000 0.000 0.263 126 N C -1.147 174.704 175.510 0.568 0.000 1.109 126 N CA 0.251 53.470 53.050 0.281 0.000 0.701 126 N CB -1.589 37.035 38.487 0.228 0.000 0.879 126 N HN 0.165 nan 8.380 nan 0.000 0.550 127 F N 1.529 121.554 119.950 0.125 0.000 2.307 127 F HA 0.275 4.802 4.527 0.000 0.000 0.369 127 F C 0.896 176.744 175.800 0.081 0.000 1.076 127 F CA -1.300 56.763 58.000 0.105 0.000 1.149 127 F CB 0.587 39.658 39.000 0.119 0.000 1.410 127 F HN -0.076 nan 8.300 nan 0.000 0.481 128 R N 1.839 122.435 120.500 0.160 0.000 2.489 128 R HA -0.062 4.278 4.340 0.000 0.000 0.287 128 R C 0.212 176.571 176.300 0.098 0.000 0.902 128 R CA 0.246 56.404 56.100 0.097 0.000 1.136 128 R CB -0.328 29.996 30.300 0.039 0.000 0.872 128 R HN 0.448 nan 8.270 nan 0.000 0.421 129 T N 4.245 118.863 114.554 0.106 0.000 2.891 129 T HA -0.088 4.262 4.350 0.000 0.000 0.296 129 T C 0.814 175.563 174.700 0.082 0.000 1.025 129 T CA 0.213 62.379 62.100 0.111 0.000 1.149 129 T CB 0.284 69.218 68.868 0.109 0.000 1.007 129 T HN 0.393 nan 8.240 nan 0.000 0.528 130 Q N 2.154 122.000 119.800 0.075 0.000 2.524 130 Q HA 0.055 4.395 4.340 0.000 0.000 0.246 130 Q C 0.429 176.461 176.000 0.053 0.000 1.063 130 Q CA -0.593 55.233 55.803 0.039 0.000 0.945 130 Q CB 0.334 29.076 28.738 0.006 0.000 1.292 130 Q HN 0.691 nan 8.270 nan 0.000 0.518 131 D N 0.151 120.577 120.400 0.043 0.000 2.571 131 D HA -0.073 4.567 4.640 0.000 0.000 0.231 131 D C 0.238 176.580 176.300 0.071 0.000 1.133 131 D CA 0.474 54.515 54.000 0.068 0.000 0.862 131 D CB 0.659 41.515 40.800 0.093 0.000 1.179 131 D HN 0.604 nan 8.370 nan 0.000 0.474 132 A N 2.335 125.222 122.820 0.112 0.000 1.898 132 A HA -0.011 4.309 4.320 0.000 0.000 0.214 132 A C 1.551 179.215 177.584 0.134 0.000 1.183 132 A CA 1.464 53.627 52.037 0.210 0.000 0.622 132 A CB -0.112 18.974 19.000 0.143 0.000 0.824 132 A HN 0.645 nan 8.150 nan 0.000 0.444 133 T N -3.198 111.368 114.554 0.020 0.000 2.664 133 T HA 0.439 4.789 4.350 0.000 0.000 0.232 133 T C -0.628 174.070 174.700 -0.003 0.000 0.958 133 T CA -0.046 62.026 62.100 -0.047 0.000 1.095 133 T CB 0.168 68.932 68.868 -0.174 0.000 1.938 133 T HN 0.423 nan 8.240 nan 0.000 0.536 134 H N 0.391 119.470 119.070 0.015 0.000 2.740 134 H HA -0.166 4.390 4.556 0.000 0.000 0.327 134 H C 1.059 176.384 175.328 -0.004 0.000 1.077 134 H CA 1.456 57.507 56.048 0.005 0.000 1.088 134 H CB -1.614 28.149 29.762 0.003 0.000 1.619 134 H HN 1.220 nan 8.280 nan 0.000 0.386 135 G N 1.915 110.770 108.800 0.091 0.000 2.602 135 G HA2 -0.428 3.532 3.960 0.000 0.000 0.310 135 G HA3 -0.428 3.532 3.960 0.000 0.000 0.310 135 G C 0.221 175.130 174.900 0.014 0.000 1.183 135 G CA 1.469 46.596 45.100 0.044 0.000 0.979 135 G HN 1.406 nan 8.290 nan 0.000 0.545 136 N N -1.410 117.285 118.700 -0.008 0.000 4.054 136 N HA 0.046 4.786 4.740 0.000 0.000 0.317 136 N C -0.743 174.719 175.510 -0.081 0.000 2.176 136 N CA 1.234 54.244 53.050 -0.066 0.000 3.071 136 N CB -0.476 37.941 38.487 -0.117 0.000 0.268 136 N HN 1.326 nan 8.380 nan 0.000 0.822 137 S N 3.865 119.513 115.700 -0.088 0.000 2.774 137 S HA 0.462 4.932 4.470 0.000 0.000 0.297 137 S C -0.629 173.933 174.600 -0.064 0.000 1.143 137 S CA -0.698 57.469 58.200 -0.054 0.000 1.090 137 S CB 1.218 64.405 63.200 -0.021 0.000 1.019 137 S HN 0.757 nan 8.310 nan 0.000 0.482 138 L N 1.175 122.370 121.223 -0.047 0.000 3.632 138 L HA -0.160 4.180 4.340 0.000 0.000 0.510 138 L C 0.045 176.899 176.870 -0.028 0.000 1.299 138 L CA 0.527 55.375 54.840 0.013 0.000 0.829 138 L CB -3.441 38.635 42.059 0.028 0.000 1.559 138 L HN 0.744 nan 8.230 nan 0.000 0.857 139 S N -1.715 113.888 115.700 -0.162 0.000 2.552 139 S HA 0.266 4.736 4.470 0.000 0.000 0.183 139 S C 1.014 175.506 174.600 -0.181 0.000 0.841 139 S CA -0.561 57.568 58.200 -0.118 0.000 1.048 139 S CB 0.164 63.307 63.200 -0.095 0.000 1.714 139 S HN 0.621 nan 8.310 nan 0.000 0.488 140 H N 1.786 120.879 119.070 0.037 0.000 2.379 140 H HA 0.209 4.765 4.556 0.000 0.000 0.308 140 H C 1.391 176.754 175.328 0.058 0.000 1.047 140 H CA 0.234 56.307 56.048 0.041 0.000 1.371 140 H CB 0.243 30.024 29.762 0.032 0.000 1.449 140 H HN 0.257 nan 8.280 nan 0.000 0.564 141 R N 1.919 122.558 120.500 0.232 0.000 2.359 141 R HA 0.171 4.511 4.340 0.000 0.000 0.231 141 R C 0.651 177.044 176.300 0.156 0.000 0.913 141 R CA -0.031 56.169 56.100 0.168 0.000 1.075 141 R CB 0.432 30.809 30.300 0.128 0.000 1.087 141 R HN 0.057 nan 8.270 nan 0.000 0.515 142 V N -1.101 118.896 119.914 0.139 0.000 2.953 142 V HA 0.270 4.390 4.120 0.000 0.000 0.304 142 V C -1.615 174.568 176.094 0.148 0.000 1.073 142 V CA -1.604 60.771 62.300 0.124 0.000 1.064 142 V CB 1.210 33.085 31.823 0.087 0.000 1.047 142 V HN -0.123 nan 8.190 nan 0.000 0.478 143 P HA 0.229 nan 4.420 nan 0.000 0.206 143 P C 0.664 178.034 177.300 0.116 0.000 1.209 143 P CA 1.523 64.747 63.100 0.207 0.000 0.923 143 P CB -0.482 31.332 31.700 0.191 0.000 0.761 144 G N -0.855 107.993 108.800 0.081 0.000 3.307 144 G HA2 0.118 4.078 3.960 0.000 0.000 0.686 144 G HA3 0.118 4.078 3.960 0.000 0.000 0.686 144 G C -0.195 174.724 174.900 0.031 0.000 0.983 144 G CA -0.291 44.834 45.100 0.043 0.000 0.804 144 G HN 0.500 nan 8.290 nan 0.000 0.531 145 S N -0.114 115.601 115.700 0.025 0.000 3.516 145 S HA -0.193 4.277 4.470 0.000 0.000 0.562 145 S C 1.233 175.852 174.600 0.032 0.000 0.655 145 S CA 1.269 59.480 58.200 0.019 0.000 1.400 145 S CB -1.295 61.907 63.200 0.004 0.000 0.946 145 S HN 2.135 nan 8.310 nan 0.000 0.871 146 I N 1.605 122.198 120.570 0.039 0.000 3.928 146 I HA 0.583 4.753 4.170 0.000 0.000 0.335 146 I C 0.984 177.134 176.117 0.056 0.000 1.325 146 I CA 0.214 61.544 61.300 0.049 0.000 1.107 146 I CB 0.031 38.058 38.000 0.046 0.000 1.014 146 I HN 0.579 nan 8.210 nan 0.000 0.400 147 G N 1.280 110.109 108.800 0.050 0.000 2.793 147 G HA2 0.385 4.345 3.960 0.000 0.000 0.248 147 G HA3 0.385 4.345 3.960 0.000 0.000 0.248 147 G C -0.260 174.671 174.900 0.052 0.000 1.198 147 G CA 0.369 45.509 45.100 0.067 0.000 0.865 147 G HN 0.173 nan 8.290 nan 0.000 0.534 148 Q N -0.965 118.864 119.800 0.049 0.000 2.361 148 Q HA 0.290 4.630 4.340 0.000 0.000 0.182 148 Q C 0.122 176.134 176.000 0.019 0.000 0.650 148 Q CA 0.561 56.384 55.803 0.033 0.000 0.842 148 Q CB 0.880 29.644 28.738 0.043 0.000 1.211 148 Q HN 0.690 nan 8.270 nan 0.000 0.502 149 N N -0.594 118.116 118.700 0.017 0.000 4.059 149 N HA 0.001 4.741 4.740 0.000 0.000 0.212 149 N C -0.103 175.406 175.510 -0.001 0.000 1.159 149 N CA 0.830 53.883 53.050 0.005 0.000 0.967 149 N CB 0.723 39.213 38.487 0.005 0.000 1.589 149 N HN 0.268 nan 8.380 nan 0.000 0.549 150 Q N 0.512 120.306 119.800 -0.009 0.000 1.901 150 Q HA -0.402 3.938 4.340 0.000 0.000 0.222 150 Q C 0.832 176.821 176.000 -0.018 0.000 2.805 150 Q CA 3.985 59.780 55.803 -0.014 0.000 0.387 150 Q CB -1.901 26.832 28.738 -0.009 0.000 0.556 150 Q HN 0.782 nan 8.270 nan 0.000 0.493 151 T N 1.375 115.923 114.554 -0.009 0.000 2.531 151 T HA -0.205 4.145 4.350 0.000 0.000 0.261 151 T C -0.881 173.805 174.700 -0.023 0.000 1.141 151 T CA 2.445 64.541 62.100 -0.006 0.000 1.176 151 T CB -1.215 67.659 68.868 0.011 0.000 0.863 151 T HN 0.588 nan 8.240 nan 0.000 0.424 152 P HA 0.059 nan 4.420 nan 0.000 0.213 152 P C 1.094 178.318 177.300 -0.127 0.000 1.170 152 P CA 1.703 64.746 63.100 -0.095 0.000 0.898 152 P CB -0.421 31.234 31.700 -0.076 0.000 0.787 153 G N -0.332 108.415 108.800 -0.088 0.000 2.176 153 G HA2 -0.238 3.722 3.960 0.000 0.000 0.252 153 G HA3 -0.238 3.722 3.960 0.000 0.000 0.252 153 G C -0.150 174.684 174.900 -0.109 0.000 1.024 153 G CA 0.515 45.567 45.100 -0.080 0.000 0.755 153 G HN 0.674 nan 8.290 nan 0.000 0.507 154 K N -2.665 117.651 120.400 -0.141 0.000 2.660 154 K HA 0.547 4.867 4.320 0.000 0.000 0.285 154 K C -0.806 175.705 176.600 -0.149 0.000 0.997 154 K CA -1.216 54.975 56.287 -0.159 0.000 0.861 154 K CB 1.107 33.472 32.500 -0.223 0.000 1.469 154 K HN 0.343 nan 8.250 nan 0.000 0.395 155 V N 2.663 122.529 119.914 -0.081 0.000 2.405 155 V HA 0.220 4.340 4.120 0.000 0.000 0.264 155 V C 0.043 176.131 176.094 -0.009 0.000 1.048 155 V CA -0.315 61.980 62.300 -0.008 0.000 0.966 155 V CB -0.828 31.002 31.823 0.012 0.000 1.015 155 V HN 0.552 nan 8.190 nan 0.000 0.477 156 F N 3.722 123.659 119.950 -0.023 0.000 2.657 156 F HA 0.020 4.547 4.527 0.000 0.000 0.347 156 F C 1.361 177.144 175.800 -0.029 0.000 1.180 156 F CA 0.516 58.501 58.000 -0.025 0.000 1.383 156 F CB 0.381 39.364 39.000 -0.029 0.000 1.077 156 F HN 0.331 nan 8.300 nan 0.000 0.622 157 K N 1.428 121.940 120.400 0.188 0.000 2.401 157 K HA 0.196 4.516 4.320 0.000 0.000 0.278 157 K C 0.843 177.492 176.600 0.082 0.000 1.018 157 K CA 0.833 57.180 56.287 0.100 0.000 0.981 157 K CB 0.284 32.832 32.500 0.081 0.000 0.933 157 K HN 0.889 nan 8.250 nan 0.000 0.477 158 G N 2.245 111.063 108.800 0.031 0.000 2.136 158 G HA2 -0.224 3.736 3.960 0.000 0.000 0.242 158 G HA3 -0.224 3.736 3.960 0.000 0.000 0.242 158 G C 0.123 174.960 174.900 -0.104 0.000 0.989 158 G CA -0.089 45.000 45.100 -0.019 0.000 0.682 158 G HN 0.454 nan 8.290 nan 0.000 0.522 159 K N 0.953 121.308 120.400 -0.075 0.000 2.368 159 K HA 0.194 4.514 4.320 0.000 0.000 0.282 159 K C 0.826 177.242 176.600 -0.305 0.000 1.035 159 K CA -0.172 56.030 56.287 -0.142 0.000 0.973 159 K CB 0.426 32.909 32.500 -0.029 0.000 0.957 159 K HN 0.374 nan 8.250 nan 0.000 0.474 160 K N 4.347 124.394 120.400 -0.589 0.000 2.436 160 K HA 0.017 4.337 4.320 0.000 0.000 0.282 160 K C 0.335 176.624 176.600 -0.518 0.000 1.044 160 K CA 0.592 56.178 56.287 -1.169 0.000 1.028 160 K CB 0.056 31.518 32.500 -1.729 0.000 0.919 160 K HN 0.525 nan 8.250 nan 0.000 0.474 161 M N 0.385 119.858 119.600 -0.211 0.000 2.883 161 M HA 0.343 4.823 4.480 0.000 0.000 0.230 161 M C -1.089 175.282 176.300 0.119 0.000 1.124 161 M CA -0.628 54.672 55.300 -0.000 0.000 0.766 161 M CB 0.868 33.470 32.600 0.003 0.000 3.145 161 M HN 0.581 nan 8.290 nan 0.000 0.372 162 A N 0.328 123.262 122.820 0.190 0.000 2.399 162 A HA 0.331 4.651 4.320 0.000 0.000 0.673 162 A C 0.385 178.042 177.584 0.122 0.000 0.159 162 A CA 0.687 52.813 52.037 0.148 0.000 0.103 162 A CB -1.671 17.405 19.000 0.127 0.000 3.899 162 A HN 2.801 nan 8.150 nan 0.000 0.537 163 G N 0.920 109.767 108.800 0.078 0.000 2.301 163 G HA2 0.587 4.547 3.960 0.000 0.000 0.290 163 G HA3 0.587 4.547 3.960 0.000 0.000 0.290 163 G C -0.546 174.331 174.900 -0.039 0.000 1.669 163 G CA 0.502 45.627 45.100 0.043 0.000 0.945 163 G HN 2.394 nan 8.290 nan 0.000 0.710 164 Q N 0.559 120.329 119.800 -0.051 0.000 3.646 164 Q HA -0.019 4.321 4.340 0.000 0.000 0.319 164 Q C 0.795 176.694 176.000 -0.169 0.000 1.351 164 Q CA 1.602 57.338 55.803 -0.111 0.000 0.985 164 Q CB -0.456 28.247 28.738 -0.059 0.000 1.010 164 Q HN 0.950 nan 8.270 nan 0.000 0.470 165 M N 2.136 121.569 119.600 -0.277 0.000 2.471 165 M HA 0.784 5.264 4.480 0.000 0.000 0.309 165 M C 0.578 176.726 176.300 -0.254 0.000 1.186 165 M CA 0.133 55.255 55.300 -0.297 0.000 1.008 165 M CB 1.327 33.695 32.600 -0.386 0.000 1.551 165 M HN 0.659 nan 8.290 nan 0.000 0.477 166 G N 1.915 110.587 108.800 -0.213 0.000 2.881 166 G HA2 -0.235 3.725 3.960 0.000 0.000 0.681 166 G HA3 -0.235 3.725 3.960 0.000 0.000 0.681 166 G C -0.245 174.584 174.900 -0.117 0.000 1.567 166 G CA 0.121 45.127 45.100 -0.157 0.000 1.013 166 G HN 1.719 nan 8.290 nan 0.000 0.580 167 N N -0.862 117.788 118.700 -0.084 0.000 2.929 167 N HA -0.100 4.640 4.740 0.000 0.000 0.249 167 N C 0.538 176.016 175.510 -0.053 0.000 1.095 167 N CA 2.161 55.176 53.050 -0.058 0.000 0.670 167 N CB -0.923 37.530 38.487 -0.056 0.000 0.968 167 N HN 1.105 nan 8.380 nan 0.000 0.564 168 E N -0.032 120.138 120.200 -0.050 0.000 4.156 168 E HA 0.584 4.934 4.350 0.000 0.000 0.223 168 E C 1.062 177.645 176.600 -0.028 0.000 1.107 168 E CA -0.330 56.043 56.400 -0.044 0.000 0.903 168 E CB 0.711 30.375 29.700 -0.061 0.000 2.687 168 E HN 0.272 nan 8.360 nan 0.000 0.517 169 R N -0.310 120.173 120.500 -0.028 0.000 3.040 169 R HA 0.414 4.754 4.340 0.000 0.000 0.097 169 R C -0.968 175.322 176.300 -0.017 0.000 0.899 169 R CA 0.400 56.491 56.100 -0.015 0.000 0.710 169 R CB 0.487 30.780 30.300 -0.010 0.000 0.643 169 R HN 0.555 nan 8.270 nan 0.000 0.353 170 V N 0.885 120.789 119.914 -0.016 0.000 3.656 170 V HA -0.221 3.899 4.120 0.000 0.000 0.521 170 V C -0.094 175.995 176.094 -0.009 0.000 0.682 170 V CA 0.902 63.193 62.300 -0.016 0.000 2.078 170 V CB -2.042 29.765 31.823 -0.027 0.000 2.490 170 V HN 0.936 nan 8.190 nan 0.000 0.514 171 T N 1.040 115.591 114.554 -0.005 0.000 3.204 171 T HA 0.801 5.151 4.350 0.000 0.000 0.312 171 T C 0.569 175.264 174.700 -0.009 0.000 1.254 171 T CA 0.227 62.327 62.100 -0.001 0.000 0.913 171 T CB 1.447 70.319 68.868 0.007 0.000 2.143 171 T HN 1.947 nan 8.240 nan 0.000 0.569 172 V N 0.654 120.562 119.914 -0.009 0.000 3.861 172 V HA 0.209 4.329 4.120 0.000 0.000 0.454 172 V C 0.240 176.326 176.094 -0.014 0.000 1.667 172 V CA -0.638 61.653 62.300 -0.015 0.000 1.793 172 V CB -0.542 31.267 31.823 -0.023 0.000 1.098 172 V HN 0.860 nan 8.190 nan 0.000 0.544 173 Q N 0.567 120.363 119.800 -0.006 0.000 1.715 173 Q HA -0.360 3.980 4.340 0.000 0.000 0.433 173 Q C 1.763 177.758 176.000 -0.009 0.000 0.895 173 Q CA 1.642 57.443 55.803 -0.003 0.000 0.712 173 Q CB -1.401 27.335 28.738 -0.002 0.000 4.301 173 Q HN 0.474 nan 8.270 nan 0.000 0.726 174 S N 0.624 116.320 115.700 -0.008 0.000 2.413 174 S HA -0.187 4.283 4.470 0.000 0.000 0.237 174 S C 1.616 176.203 174.600 -0.022 0.000 1.044 174 S CA 1.286 59.480 58.200 -0.010 0.000 1.024 174 S CB -0.363 62.832 63.200 -0.007 0.000 0.829 174 S HN 0.343 nan 8.310 nan 0.000 0.475 175 L N 0.057 121.263 121.223 -0.027 0.000 6.012 175 L HA -0.339 4.001 4.340 0.000 0.000 0.053 175 L C 0.027 176.871 176.870 -0.042 0.000 1.922 175 L CA 1.750 56.567 54.840 -0.040 0.000 1.822 175 L CB -0.214 41.813 42.059 -0.054 0.000 2.570 175 L HN 0.394 nan 8.230 nan 0.000 0.949 176 D N -1.569 118.796 120.400 -0.059 0.000 2.234 176 D HA 0.296 4.936 4.640 0.000 0.000 0.164 176 D C -1.161 175.094 176.300 -0.075 0.000 1.026 176 D CA 0.284 54.250 54.000 -0.056 0.000 0.924 176 D CB 0.903 41.679 40.800 -0.041 0.000 3.628 176 D HN 0.475 nan 8.370 nan 0.000 0.486 177 V N 1.315 121.179 119.914 -0.083 0.000 2.427 177 V HA 0.673 4.793 4.120 0.000 0.000 0.286 177 V C 0.716 176.774 176.094 -0.060 0.000 1.034 177 V CA -0.432 61.809 62.300 -0.098 0.000 0.893 177 V CB 1.340 33.075 31.823 -0.147 0.000 0.982 177 V HN 0.356 nan 8.190 nan 0.000 0.452 178 V N 4.047 123.927 119.914 -0.056 0.000 2.543 178 V HA 0.281 4.401 4.120 0.000 0.000 0.232 178 V C 1.308 177.388 176.094 -0.025 0.000 1.087 178 V CA 0.734 63.012 62.300 -0.037 0.000 1.113 178 V CB -0.219 31.581 31.823 -0.038 0.000 0.779 178 V HN 0.924 nan 8.190 nan 0.000 0.495 179 R N -0.636 119.848 120.500 -0.027 0.000 2.758 179 R HA 0.747 5.087 4.340 0.000 0.000 0.265 179 R C -1.512 174.782 176.300 -0.010 0.000 1.016 179 R CA -0.475 55.617 56.100 -0.013 0.000 1.040 179 R CB 2.056 32.349 30.300 -0.011 0.000 1.152 179 R HN 0.172 nan 8.270 nan 0.000 0.503 180 V N 0.881 120.801 119.914 0.009 0.000 2.851 180 V HA 0.280 4.400 4.120 0.000 0.000 0.307 180 V C -1.414 174.695 176.094 0.024 0.000 1.129 180 V CA -0.903 61.413 62.300 0.027 0.000 0.932 180 V CB 2.350 34.215 31.823 0.070 0.000 1.024 180 V HN 0.745 nan 8.190 nan 0.000 0.426 181 D N 3.226 123.640 120.400 0.022 0.000 2.346 181 D HA 0.389 5.029 4.640 0.000 0.000 0.255 181 D C 0.749 177.057 176.300 0.013 0.000 1.276 181 D CA -0.214 53.795 54.000 0.014 0.000 0.941 181 D CB 1.935 42.739 40.800 0.007 0.000 1.199 181 D HN 0.674 nan 8.370 nan 0.000 0.537 182 A N 1.530 124.357 122.820 0.013 0.000 2.259 182 A HA -0.143 4.177 4.320 0.000 0.000 0.212 182 A C 1.606 179.191 177.584 0.002 0.000 1.178 182 A CA 1.167 53.208 52.037 0.006 0.000 0.734 182 A CB 0.025 19.025 19.000 -0.000 0.000 0.774 182 A HN 0.256 nan 8.150 nan 0.000 0.481 183 E N 0.272 120.474 120.200 0.003 0.000 2.051 183 E HA -0.067 4.283 4.350 0.000 0.000 0.189 183 E C 1.296 177.896 176.600 0.000 0.000 0.979 183 E CA 1.396 57.796 56.400 0.001 0.000 0.803 183 E CB -0.057 29.644 29.700 0.002 0.000 0.761 183 E HN 0.802 nan 8.360 nan 0.000 0.451 184 R N 0.281 120.782 120.500 0.001 0.000 2.772 184 R HA 0.354 4.694 4.340 0.000 0.000 0.358 184 R C -0.677 175.622 176.300 -0.001 0.000 1.143 184 R CA -0.616 55.483 56.100 -0.001 0.000 1.153 184 R CB -0.388 29.912 30.300 -0.001 0.000 1.329 184 R HN -0.184 nan 8.270 nan 0.000 0.615 185 N N 0.843 119.543 118.700 -0.000 0.000 2.686 185 N HA -0.195 4.545 4.740 0.000 0.000 0.261 185 N C -1.371 174.139 175.510 0.000 0.000 1.001 185 N CA 0.893 53.943 53.050 0.000 0.000 0.764 185 N CB -0.575 37.909 38.487 -0.005 0.000 0.898 185 N HN 0.385 nan 8.380 nan 0.000 0.544 186 L N 0.696 121.922 121.223 0.004 0.000 2.406 186 L HA 0.547 4.887 4.340 0.000 0.000 0.272 186 L C -0.335 176.536 176.870 0.001 0.000 0.980 186 L CA -0.739 54.099 54.840 -0.003 0.000 0.831 186 L CB 1.679 43.734 42.059 -0.007 0.000 1.253 186 L HN 0.246 nan 8.230 nan 0.000 0.406 187 L N 4.677 125.889 121.223 -0.018 0.000 2.332 187 L HA 0.760 5.100 4.340 0.000 0.000 0.269 187 L C -1.401 175.428 176.870 -0.069 0.000 1.016 187 L CA -0.431 54.379 54.840 -0.050 0.000 0.809 187 L CB 1.702 43.694 42.059 -0.112 0.000 1.280 187 L HN 0.465 nan 8.230 nan 0.000 0.447 188 L N 3.508 124.678 121.223 -0.087 0.000 2.464 188 L HA 0.657 4.997 4.340 0.000 0.000 0.266 188 L C -1.405 175.405 176.870 -0.099 0.000 0.965 188 L CA -0.949 53.843 54.840 -0.080 0.000 0.833 188 L CB 2.204 44.230 42.059 -0.056 0.000 1.296 188 L HN 0.467 nan 8.230 nan 0.000 0.405 189 V N 0.240 120.097 119.914 -0.095 0.000 2.531 189 V HA 0.466 4.586 4.120 0.000 0.000 0.301 189 V C -0.345 175.704 176.094 -0.075 0.000 1.034 189 V CA -1.008 61.234 62.300 -0.097 0.000 0.865 189 V CB 1.573 33.329 31.823 -0.113 0.000 0.995 189 V HN 0.751 nan 8.190 nan 0.000 0.424 190 K N 3.518 123.878 120.400 -0.067 0.000 2.349 190 K HA 0.635 4.955 4.320 0.000 0.000 0.288 190 K C 0.364 176.932 176.600 -0.053 0.000 1.058 190 K CA 1.106 57.358 56.287 -0.058 0.000 0.953 190 K CB 0.273 32.743 32.500 -0.050 0.000 0.997 190 K HN 1.841 nan 8.250 nan 0.000 0.477 191 G N 1.871 110.640 108.800 -0.051 0.000 2.479 191 G HA2 0.167 4.127 3.960 0.000 0.000 0.686 191 G HA3 0.167 4.127 3.960 0.000 0.000 0.686 191 G C -1.248 173.625 174.900 -0.045 0.000 1.295 191 G CA -0.591 44.482 45.100 -0.045 0.000 0.922 191 G HN 0.822 nan 8.290 nan 0.000 0.582 192 A N -0.672 122.125 122.820 -0.039 0.000 2.290 192 A HA 0.914 5.234 4.320 0.000 0.000 0.310 192 A C 0.615 178.178 177.584 -0.035 0.000 1.202 192 A CA 0.291 52.306 52.037 -0.037 0.000 0.837 192 A CB 1.022 20.002 19.000 -0.033 0.000 1.139 192 A HN 2.401 nan 8.150 nan 0.000 0.509 193 V N 1.606 121.499 119.914 -0.036 0.000 2.815 193 V HA 0.763 4.883 4.120 0.000 0.000 0.314 193 V C -2.110 173.967 176.094 -0.028 0.000 1.064 193 V CA -1.902 60.378 62.300 -0.033 0.000 0.952 193 V CB 1.393 33.194 31.823 -0.037 0.000 1.020 193 V HN 0.801 nan 8.190 nan 0.000 0.439 194 P HA 0.190 nan 4.420 nan 0.000 0.316 194 P C 0.869 178.158 177.300 -0.019 0.000 1.413 194 P CA 1.335 64.421 63.100 -0.023 0.000 0.828 194 P CB -0.556 31.132 31.700 -0.020 0.000 1.787 195 G N -0.647 108.145 108.800 -0.014 0.000 2.591 195 G HA2 0.100 4.060 3.960 0.000 0.000 0.278 195 G HA3 0.100 4.060 3.960 0.000 0.000 0.278 195 G C -0.461 174.433 174.900 -0.010 0.000 1.293 195 G CA 0.222 45.318 45.100 -0.007 0.000 0.930 195 G HN 0.914 nan 8.290 nan 0.000 0.562 196 A N -1.896 120.921 122.820 -0.005 0.000 2.547 196 A HA 0.749 5.069 4.320 0.000 0.000 0.279 196 A C 0.402 177.984 177.584 -0.003 0.000 1.088 196 A CA 0.905 52.938 52.037 -0.006 0.000 0.796 196 A CB 0.533 19.530 19.000 -0.006 0.000 1.308 196 A HN 2.280 nan 8.150 nan 0.000 0.415 197 T N 1.880 116.430 114.554 -0.006 0.000 2.487 197 T HA 0.049 4.399 4.350 0.000 0.000 0.490 197 T C 1.490 176.190 174.700 0.000 0.000 0.794 197 T CA 2.404 64.501 62.100 -0.005 0.000 3.697 197 T CB -1.044 67.821 68.868 -0.006 0.000 0.878 197 T HN 2.346 nan 8.240 nan 0.000 0.259 198 G N 0.668 109.469 108.800 0.002 0.000 3.876 198 G HA2 -0.006 3.954 3.960 0.000 0.000 0.203 198 G HA3 -0.006 3.954 3.960 0.000 0.000 0.203 198 G C 0.411 175.322 174.900 0.018 0.000 1.162 198 G CA 0.171 45.277 45.100 0.010 0.000 0.903 198 G HN 1.297 nan 8.290 nan 0.000 0.390 199 S N 1.253 116.965 115.700 0.020 0.000 2.580 199 S HA 0.412 4.882 4.470 0.000 0.000 0.261 199 S C -0.362 174.258 174.600 0.034 0.000 1.366 199 S CA 0.415 58.636 58.200 0.034 0.000 0.996 199 S CB 0.895 64.113 63.200 0.030 0.000 0.902 199 S HN 0.305 nan 8.310 nan 0.000 0.566 200 D N 0.589 121.026 120.400 0.061 0.000 2.253 200 D HA 0.557 5.197 4.640 0.000 0.000 0.249 200 D C -0.402 175.916 176.300 0.030 0.000 1.049 200 D CA -0.193 53.833 54.000 0.043 0.000 0.929 200 D CB 0.970 41.836 40.800 0.110 0.000 1.176 200 D HN 0.495 nan 8.370 nan 0.000 0.437 201 L N 1.323 122.537 121.223 -0.014 0.000 2.410 201 L HA 0.426 4.766 4.340 0.000 0.000 0.270 201 L C -0.688 176.181 176.870 -0.003 0.000 0.983 201 L CA -1.028 53.811 54.840 -0.002 0.000 0.822 201 L CB 1.786 43.836 42.059 -0.014 0.000 1.285 201 L HN 0.110 nan 8.230 nan 0.000 0.409 202 I N 3.531 124.127 120.570 0.043 0.000 2.276 202 I HA 0.194 4.364 4.170 0.000 0.000 0.290 202 I C 0.188 176.392 176.117 0.145 0.000 1.109 202 I CA -0.135 61.233 61.300 0.113 0.000 1.229 202 I CB 1.210 39.273 38.000 0.104 0.000 1.452 202 I HN 0.261 nan 8.210 nan 0.000 0.497 203 V N 6.788 126.786 119.914 0.140 0.000 2.546 203 V HA 0.561 4.681 4.120 0.000 0.000 0.284 203 V C -0.232 175.984 176.094 0.203 0.000 1.050 203 V CA -0.066 62.287 62.300 0.089 0.000 0.981 203 V CB 1.219 33.012 31.823 -0.050 0.000 0.990 203 V HN 0.726 nan 8.190 nan 0.000 0.474 204 K N 7.453 127.948 120.400 0.159 0.000 2.571 204 K HA 0.456 4.776 4.320 0.000 0.000 0.252 204 K C -3.074 173.623 176.600 0.162 0.000 0.956 204 K CA -1.864 54.553 56.287 0.216 0.000 0.822 204 K CB 2.623 35.258 32.500 0.225 0.000 1.286 204 K HN 0.466 nan 8.250 nan 0.000 0.439 205 P HA -0.119 nan 4.420 nan 0.000 0.263 205 P C -0.443 176.907 177.300 0.083 0.000 1.162 205 P CA 0.267 63.461 63.100 0.157 0.000 0.758 205 P CB 0.218 32.014 31.700 0.160 0.000 0.773 206 A N 3.938 126.788 122.820 0.050 0.000 2.540 206 A HA 0.083 4.403 4.320 0.000 0.000 0.239 206 A C 1.620 179.224 177.584 0.033 0.000 1.061 206 A CA -0.185 51.870 52.037 0.031 0.000 0.758 206 A CB -0.289 18.720 19.000 0.015 0.000 0.991 206 A HN 0.414 nan 8.150 nan 0.000 0.502 207 V N 3.154 123.086 119.914 0.030 0.000 2.283 207 V HA -0.149 3.971 4.120 0.000 0.000 0.243 207 V C 2.371 178.477 176.094 0.019 0.000 1.039 207 V CA 2.219 64.535 62.300 0.027 0.000 1.016 207 V CB -0.859 30.979 31.823 0.026 0.000 0.650 207 V HN 0.904 nan 8.190 nan 0.000 0.449 208 K N 0.377 120.786 120.400 0.015 0.000 1.965 208 K HA 0.322 4.642 4.320 0.000 0.000 0.214 208 K C 0.647 177.253 176.600 0.011 0.000 1.046 208 K CA 1.402 57.695 56.287 0.011 0.000 0.944 208 K CB -0.392 32.112 32.500 0.008 0.000 0.726 208 K HN 0.678 nan 8.250 nan 0.000 0.441 209 A N 0.000 122.826 122.820 0.010 0.000 2.254 209 A HA 0.000 4.320 4.320 0.000 0.000 0.244 209 A CA 0.000 52.042 52.037 0.009 0.000 0.836 209 A CB 0.000 19.005 19.000 0.009 0.000 0.831 209 A HN 0.000 nan 8.150 nan 0.000 0.486