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 1f6t_1_A DATA FIRST_RESID 6 DATA SEQUENCE VNKERTFLAV KPDGVARGLV GEIIARYEKK GFVLVGLKQL VPTKDLAESH DATA SEQUENCE YAEHKERPFF GGLVSFITSG PVVAMVFEGK GVVASARLMI GVTNPLASAP DATA SEQUENCE GSIRGDFGVD VGRNIIHGSD SVESANREIA LWFKPEELLT EVKPNPNLYE 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 6 V HA 0.000 nan 4.120 nan 0.000 0.244 6 V C 0.000 176.066 176.094 -0.047 0.000 1.182 6 V CA 0.000 62.282 62.300 -0.029 0.000 1.235 6 V CB 0.000 31.797 31.823 -0.043 0.000 1.184 7 N N 0.460 119.087 118.700 -0.122 0.000 2.651 7 N HA -0.049 4.691 4.740 -0.000 0.000 0.193 7 N C 0.732 176.159 175.510 -0.139 0.000 1.149 7 N CA 0.357 53.271 53.050 -0.227 0.000 0.933 7 N CB 0.022 38.133 38.487 -0.626 0.000 0.974 7 N HN 0.320 nan 8.380 nan 0.000 0.448 8 K N 1.210 121.566 120.400 -0.074 0.000 2.374 8 K HA 0.038 4.358 4.320 -0.000 0.000 0.196 8 K C 0.145 176.742 176.600 -0.004 0.000 1.023 8 K CA -0.007 56.259 56.287 -0.034 0.000 1.103 8 K CB 0.173 32.651 32.500 -0.036 0.000 0.848 8 K HN 0.373 nan 8.250 nan 0.000 0.528 9 E N 1.620 121.825 120.200 0.008 0.000 2.502 9 E HA -0.079 4.271 4.350 -0.000 0.000 0.261 9 E C -0.619 175.987 176.600 0.011 0.000 0.974 9 E CA 0.483 56.892 56.400 0.015 0.000 0.936 9 E CB 0.544 30.260 29.700 0.027 0.000 0.926 9 E HN 0.031 nan 8.360 nan 0.000 0.459 10 R N 2.057 122.555 120.500 -0.003 0.000 2.892 10 R HA 0.525 4.865 4.340 -0.000 0.000 0.265 10 R C -0.725 175.563 176.300 -0.020 0.000 1.025 10 R CA -0.779 55.310 56.100 -0.018 0.000 0.982 10 R CB 2.283 32.571 30.300 -0.020 0.000 1.185 10 R HN 0.496 nan 8.270 nan 0.000 0.484 11 T N 0.312 114.845 114.554 -0.035 0.000 2.883 11 T HA 0.496 4.846 4.350 -0.000 0.000 0.301 11 T C -1.900 172.829 174.700 0.048 0.000 1.158 11 T CA -0.566 61.528 62.100 -0.010 0.000 1.007 11 T CB 1.010 69.813 68.868 -0.108 0.000 1.186 11 T HN 0.350 nan 8.240 nan 0.000 0.499 12 F N 3.973 123.904 119.950 -0.033 0.000 2.436 12 F HA 0.816 5.343 4.527 -0.000 0.000 0.340 12 F C -1.566 174.225 175.800 -0.014 0.000 1.113 12 F CA -0.827 57.161 58.000 -0.021 0.000 1.022 12 F CB 0.751 39.775 39.000 0.041 0.000 1.128 12 F HN 0.449 nan 8.300 nan 0.000 0.466 13 L N 5.101 125.746 121.223 -0.964 0.000 2.371 13 L HA 0.930 5.270 4.340 -0.000 0.000 0.262 13 L C -1.059 175.191 176.870 -1.033 0.000 1.006 13 L CA -1.115 53.285 54.840 -0.733 0.000 0.818 13 L CB 2.198 43.993 42.059 -0.440 0.000 1.354 13 L HN 0.773 nan 8.230 nan 0.000 0.415 14 A N 1.377 123.858 122.820 -0.564 0.000 2.465 14 A HA 0.660 4.980 4.320 -0.000 0.000 0.292 14 A C -1.268 176.217 177.584 -0.164 0.000 1.041 14 A CA -0.466 51.292 52.037 -0.464 0.000 0.718 14 A CB 1.570 20.196 19.000 -0.623 0.000 1.266 14 A HN 0.302 nan 8.150 nan 0.000 0.403 15 V N 3.988 123.836 119.914 -0.109 0.000 2.405 15 V HA 0.139 4.259 4.120 -0.000 0.000 0.264 15 V C 0.683 176.776 176.094 -0.001 0.000 1.048 15 V CA -0.114 62.176 62.300 -0.017 0.000 0.966 15 V CB 0.248 32.068 31.823 -0.005 0.000 1.015 15 V HN 0.896 nan 8.190 nan 0.000 0.477 16 K N 5.657 126.095 120.400 0.063 0.000 2.156 16 K HA 0.145 4.465 4.320 -0.000 0.000 0.242 16 K C -1.480 175.156 176.600 0.059 0.000 1.033 16 K CA -1.113 55.234 56.287 0.100 0.000 0.878 16 K CB 0.105 32.751 32.500 0.243 0.000 1.057 16 K HN 0.262 nan 8.250 nan 0.000 0.505 17 P HA -0.235 nan 4.420 nan 0.000 0.216 17 P C 0.492 177.829 177.300 0.061 0.000 1.150 17 P CA 1.526 64.546 63.100 -0.133 0.000 0.843 17 P CB 0.057 31.408 31.700 -0.582 0.000 0.787 18 D N -1.185 119.396 120.400 0.302 0.000 2.144 18 D HA -0.092 4.548 4.640 -0.000 0.000 0.200 18 D C 2.226 178.597 176.300 0.118 0.000 0.978 18 D CA 1.659 55.824 54.000 0.276 0.000 0.833 18 D CB -1.566 39.420 40.800 0.310 0.000 0.961 18 D HN 0.143 nan 8.370 nan 0.000 0.470 19 G N 1.000 109.860 108.800 0.100 0.000 2.418 19 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.217 19 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.217 19 G C 1.906 176.807 174.900 0.001 0.000 1.158 19 G CA 1.296 46.416 45.100 0.034 0.000 0.771 19 G HN 0.296 nan 8.290 nan 0.000 0.545 20 V N 1.607 121.529 119.914 0.012 0.000 2.270 20 V HA -0.091 4.029 4.120 -0.000 0.000 0.245 20 V C 3.338 179.429 176.094 -0.005 0.000 1.043 20 V CA 1.985 64.283 62.300 -0.003 0.000 1.014 20 V CB -1.023 30.795 31.823 -0.008 0.000 0.645 20 V HN 0.451 nan 8.190 nan 0.000 0.447 21 A N -0.109 122.717 122.820 0.010 0.000 1.978 21 A HA -0.222 4.098 4.320 -0.000 0.000 0.220 21 A C 2.266 179.852 177.584 0.002 0.000 1.170 21 A CA 1.694 53.739 52.037 0.012 0.000 0.636 21 A CB -0.513 18.509 19.000 0.038 0.000 0.810 21 A HN 0.534 nan 8.150 nan 0.000 0.448 22 R N -1.252 119.244 120.500 -0.006 0.000 2.313 22 R HA 0.198 4.538 4.340 -0.000 0.000 0.199 22 R C 1.042 177.300 176.300 -0.070 0.000 0.958 22 R CA 0.453 56.532 56.100 -0.035 0.000 1.047 22 R CB -0.190 30.083 30.300 -0.045 0.000 0.955 22 R HN 0.662 nan 8.270 nan 0.000 0.481 23 G N 1.283 110.049 108.800 -0.058 0.000 2.246 23 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.273 23 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.273 23 G C 0.350 175.185 174.900 -0.109 0.000 1.055 23 G CA -0.072 44.988 45.100 -0.067 0.000 0.851 23 G HN 0.333 nan 8.290 nan 0.000 0.500 24 L N -0.440 120.706 121.223 -0.128 0.000 2.640 24 L HA 0.149 4.489 4.340 -0.000 0.000 0.230 24 L C 2.516 179.336 176.870 -0.084 0.000 1.123 24 L CA -0.115 54.614 54.840 -0.185 0.000 0.900 24 L CB 0.253 42.139 42.059 -0.289 0.000 1.146 24 L HN 0.200 nan 8.230 nan 0.000 0.484 25 V N 0.765 120.656 119.914 -0.038 0.000 2.287 25 V HA -0.246 3.874 4.120 -0.000 0.000 0.248 25 V C 2.606 178.717 176.094 0.028 0.000 1.053 25 V CA 2.375 64.678 62.300 0.005 0.000 1.027 25 V CB -1.101 30.728 31.823 0.009 0.000 0.646 25 V HN 0.595 nan 8.190 nan 0.000 0.447 26 G N -0.318 108.490 108.800 0.014 0.000 2.404 26 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.215 26 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.215 26 G C 1.475 176.396 174.900 0.036 0.000 1.174 26 G CA 1.009 46.128 45.100 0.031 0.000 0.780 26 G HN 0.554 nan 8.290 nan 0.000 0.537 27 E N 0.814 121.020 120.200 0.009 0.000 2.070 27 E HA -0.154 4.196 4.350 -0.000 0.000 0.197 27 E C 2.350 178.981 176.600 0.052 0.000 1.004 27 E CA 1.224 57.638 56.400 0.023 0.000 0.805 27 E CB -0.450 29.235 29.700 -0.024 0.000 0.744 27 E HN 0.513 nan 8.360 nan 0.000 0.451 28 I N 0.017 120.626 120.570 0.064 0.000 2.202 28 I HA -0.216 3.954 4.170 -0.000 0.000 0.242 28 I C 2.374 178.589 176.117 0.163 0.000 1.091 28 I CA 0.982 62.348 61.300 0.110 0.000 1.368 28 I CB -0.235 37.850 38.000 0.142 0.000 1.058 28 I HN 0.174 nan 8.210 nan 0.000 0.410 29 I N 0.773 121.452 120.570 0.181 0.000 2.226 29 I HA -0.282 3.888 4.170 -0.000 0.000 0.245 29 I C 2.796 179.018 176.117 0.174 0.000 1.100 29 I CA 1.306 62.764 61.300 0.263 0.000 1.374 29 I CB -0.457 37.684 38.000 0.236 0.000 1.057 29 I HN 0.181 nan 8.210 nan 0.000 0.413 30 A N 0.778 123.653 122.820 0.092 0.000 1.902 30 A HA -0.216 4.104 4.320 -0.000 0.000 0.217 30 A C 2.378 179.945 177.584 -0.027 0.000 1.181 30 A CA 1.477 53.540 52.037 0.044 0.000 0.623 30 A CB -0.574 18.444 19.000 0.030 0.000 0.818 30 A HN 0.303 nan 8.150 nan 0.000 0.443 31 R N -1.957 118.486 120.500 -0.095 0.000 2.105 31 R HA -0.172 4.168 4.340 -0.000 0.000 0.239 31 R C 1.899 177.982 176.300 -0.361 0.000 1.135 31 R CA 1.916 57.869 56.100 -0.245 0.000 0.967 31 R CB -0.415 29.672 30.300 -0.355 0.000 0.861 31 R HN 0.686 nan 8.270 nan 0.000 0.442 32 Y N 0.344 120.529 120.300 -0.191 0.000 2.337 32 Y HA -0.060 4.490 4.550 -0.000 0.000 0.293 32 Y C 2.100 177.873 175.900 -0.211 0.000 1.123 32 Y CA 0.860 58.748 58.100 -0.354 0.000 1.201 32 Y CB -0.045 37.753 38.460 -1.103 0.000 1.011 32 Y HN 0.088 nan 8.280 nan 0.000 0.545 33 E N 0.282 120.506 120.200 0.039 0.000 2.077 33 E HA -0.194 4.156 4.350 -0.000 0.000 0.193 33 E C 1.922 178.535 176.600 0.023 0.000 0.989 33 E CA 1.209 57.679 56.400 0.116 0.000 0.800 33 E CB -0.067 29.714 29.700 0.135 0.000 0.746 33 E HN 0.457 nan 8.360 nan 0.000 0.452 34 K N 0.698 121.080 120.400 -0.030 0.000 2.148 34 K HA -0.146 4.174 4.320 -0.000 0.000 0.204 34 K C 2.101 178.633 176.600 -0.114 0.000 1.050 34 K CA 0.959 57.207 56.287 -0.065 0.000 0.942 34 K CB -0.038 32.418 32.500 -0.073 0.000 0.724 34 K HN -0.140 nan 8.250 nan 0.000 0.446 35 K N 0.133 120.443 120.400 -0.149 0.000 2.209 35 K HA -0.124 4.196 4.320 -0.000 0.000 0.204 35 K C 1.076 177.454 176.600 -0.370 0.000 1.048 35 K CA 1.766 57.908 56.287 -0.242 0.000 0.940 35 K CB 0.049 32.418 32.500 -0.218 0.000 0.729 35 K HN 0.302 nan 8.250 nan 0.000 0.451 36 G N -1.971 106.658 108.800 -0.285 0.000 2.229 36 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.189 36 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.189 36 G C -0.208 174.584 174.900 -0.180 0.000 1.000 36 G CA -0.191 44.737 45.100 -0.286 0.000 0.663 36 G HN 0.113 nan 8.290 nan 0.000 0.493 37 F N 1.058 121.061 119.950 0.088 0.000 2.418 37 F HA 0.588 5.115 4.527 -0.000 0.000 0.341 37 F C 0.949 176.958 175.800 0.349 0.000 1.120 37 F CA -0.785 57.335 58.000 0.201 0.000 1.232 37 F CB 1.455 40.528 39.000 0.122 0.000 1.175 37 F HN -0.054 nan 8.300 nan 0.000 0.569 38 V N 4.499 124.764 119.914 0.584 0.000 2.481 38 V HA 0.208 4.328 4.120 -0.000 0.000 0.286 38 V C -0.375 175.848 176.094 0.216 0.000 1.042 38 V CA -0.904 61.620 62.300 0.374 0.000 0.928 38 V CB 1.646 33.594 31.823 0.208 0.000 0.986 38 V HN 0.485 nan 8.190 nan 0.000 0.462 39 L N 7.043 128.249 121.223 -0.028 0.000 2.363 39 L HA 0.264 4.604 4.340 -0.000 0.000 0.286 39 L C 0.814 177.470 176.870 -0.357 0.000 1.106 39 L CA 0.510 55.001 54.840 -0.582 0.000 0.859 39 L CB 0.981 42.805 42.059 -0.391 0.000 1.223 39 L HN 0.606 nan 8.230 nan 0.000 0.446 40 V N 1.923 121.594 119.914 -0.404 0.000 3.621 40 V HA 0.696 4.816 4.120 -0.000 0.000 0.285 40 V C 0.661 176.539 176.094 -0.360 0.000 1.346 40 V CA 0.415 62.548 62.300 -0.279 0.000 1.104 40 V CB -0.434 31.269 31.823 -0.200 0.000 0.913 40 V HN 0.791 nan 8.190 nan 0.000 0.432 41 G N 0.426 108.931 108.800 -0.491 0.000 2.716 41 G HA2 0.593 4.553 3.960 -0.000 0.000 0.299 41 G HA3 0.593 4.553 3.960 -0.000 0.000 0.299 41 G C -2.157 172.492 174.900 -0.418 0.000 1.450 41 G CA -0.404 44.311 45.100 -0.641 0.000 0.968 41 G HN 0.533 nan 8.290 nan 0.000 0.566 42 L N 1.365 122.578 121.223 -0.017 0.000 2.549 42 L HA 0.946 5.286 4.340 -0.000 0.000 0.259 42 L C -1.100 175.932 176.870 0.270 0.000 0.934 42 L CA -0.678 54.243 54.840 0.134 0.000 0.865 42 L CB 2.130 44.185 42.059 -0.007 0.000 1.352 42 L HN 0.981 nan 8.230 nan 0.000 0.410 43 K N 3.050 123.586 120.400 0.226 0.000 2.622 43 K HA 0.453 4.773 4.320 -0.000 0.000 0.273 43 K C -2.076 174.564 176.600 0.067 0.000 0.957 43 K CA -0.889 55.471 56.287 0.122 0.000 0.861 43 K CB 1.301 33.850 32.500 0.081 0.000 1.405 43 K HN 0.674 nan 8.250 nan 0.000 0.406 44 Q N 3.333 123.159 119.800 0.043 0.000 2.274 44 Q HA 0.759 5.099 4.340 -0.000 0.000 0.260 44 Q C -1.337 174.682 176.000 0.031 0.000 0.974 44 Q CA -0.940 54.883 55.803 0.033 0.000 0.876 44 Q CB 1.428 30.179 28.738 0.021 0.000 1.297 44 Q HN 0.710 nan 8.270 nan 0.000 0.446 45 L N -0.175 121.075 121.223 0.045 0.000 2.724 45 L HA 0.572 4.912 4.340 -0.000 0.000 0.258 45 L C -1.660 175.236 176.870 0.043 0.000 0.967 45 L CA -1.211 53.650 54.840 0.036 0.000 0.891 45 L CB 1.493 43.574 42.059 0.037 0.000 1.456 45 L HN 0.346 nan 8.230 nan 0.000 0.416 46 V N 2.216 122.135 119.914 0.008 0.000 2.368 46 V HA 0.359 4.479 4.120 -0.000 0.000 0.266 46 V C -1.899 174.185 176.094 -0.016 0.000 1.045 46 V CA -1.204 61.092 62.300 -0.007 0.000 0.899 46 V CB 0.575 32.382 31.823 -0.027 0.000 1.006 46 V HN 0.670 nan 8.190 nan 0.000 0.470 47 P HA 0.050 nan 4.420 nan 0.000 0.262 47 P C 0.218 177.465 177.300 -0.088 0.000 1.182 47 P CA 0.413 63.483 63.100 -0.051 0.000 0.761 47 P CB 0.341 32.066 31.700 0.041 0.000 0.795 48 T N 2.187 116.656 114.554 -0.143 0.000 2.899 48 T HA 0.043 4.393 4.350 -0.000 0.000 0.295 48 T C 1.433 176.076 174.700 -0.096 0.000 1.033 48 T CA -0.386 61.646 62.100 -0.115 0.000 1.084 48 T CB 0.386 69.171 68.868 -0.137 0.000 0.979 48 T HN 0.387 nan 8.240 nan 0.000 0.532 49 K N 1.989 122.353 120.400 -0.060 0.000 2.063 49 K HA -0.171 4.149 4.320 -0.000 0.000 0.208 49 K C 1.394 177.978 176.600 -0.028 0.000 1.048 49 K CA 1.860 58.126 56.287 -0.035 0.000 0.928 49 K CB -0.006 32.482 32.500 -0.019 0.000 0.713 49 K HN 0.535 nan 8.250 nan 0.000 0.442 50 D N 0.727 121.099 120.400 -0.047 0.000 2.097 50 D HA -0.159 4.481 4.640 -0.000 0.000 0.195 50 D C 1.927 178.177 176.300 -0.085 0.000 0.989 50 D CA 0.794 54.767 54.000 -0.044 0.000 0.827 50 D CB -0.207 40.555 40.800 -0.063 0.000 0.966 50 D HN 0.141 nan 8.370 nan 0.000 0.456 51 L N 1.428 122.544 121.223 -0.178 0.000 1.971 51 L HA -0.190 4.150 4.340 -0.000 0.000 0.215 51 L C 2.237 178.976 176.870 -0.218 0.000 1.072 51 L CA 2.311 56.948 54.840 -0.338 0.000 0.758 51 L CB -1.159 40.574 42.059 -0.543 0.000 0.889 51 L HN -0.005 nan 8.230 nan 0.000 0.433 52 A N -0.866 121.887 122.820 -0.111 0.000 1.892 52 A HA -0.277 4.043 4.320 -0.000 0.000 0.218 52 A C 2.152 179.865 177.584 0.215 0.000 1.188 52 A CA 2.156 54.244 52.037 0.085 0.000 0.631 52 A CB -0.771 18.275 19.000 0.076 0.000 0.822 52 A HN 0.689 nan 8.150 nan 0.000 0.447 53 E N -0.293 120.007 120.200 0.166 0.000 2.150 53 E HA -0.086 4.264 4.350 -0.000 0.000 0.193 53 E C 2.250 179.028 176.600 0.297 0.000 0.985 53 E CA 1.159 57.771 56.400 0.353 0.000 0.814 53 E CB -0.141 29.752 29.700 0.323 0.000 0.752 53 E HN 0.611 nan 8.360 nan 0.000 0.466 54 S N 0.227 116.000 115.700 0.122 0.000 2.406 54 S HA -0.156 4.314 4.470 -0.000 0.000 0.228 54 S C 1.767 176.398 174.600 0.052 0.000 1.020 54 S CA 1.131 59.361 58.200 0.049 0.000 0.965 54 S CB -0.247 62.925 63.200 -0.046 0.000 0.798 54 S HN 0.374 nan 8.310 nan 0.000 0.488 55 H N 0.331 119.388 119.070 -0.021 0.000 2.293 55 H HA -0.039 4.517 4.556 -0.000 0.000 0.300 55 H C 0.790 176.106 175.328 -0.021 0.000 1.082 55 H CA 1.638 57.644 56.048 -0.070 0.000 1.308 55 H CB -0.202 29.501 29.762 -0.097 0.000 1.375 55 H HN 0.371 nan 8.280 nan 0.000 0.495 56 Y N 0.171 120.608 120.300 0.229 0.000 2.537 56 Y HA 0.364 4.914 4.550 -0.000 0.000 0.303 56 Y C 2.012 178.091 175.900 0.299 0.000 1.176 56 Y CA 0.225 58.512 58.100 0.312 0.000 1.273 56 Y CB -0.463 38.337 38.460 0.567 0.000 1.110 56 Y HN 0.406 nan 8.280 nan 0.000 0.518 57 A N 0.559 123.527 122.820 0.246 0.000 2.042 57 A HA -0.302 4.018 4.320 -0.000 0.000 0.222 57 A C 2.193 179.750 177.584 -0.045 0.000 1.167 57 A CA 2.115 54.192 52.037 0.066 0.000 0.649 57 A CB -0.504 18.504 19.000 0.013 0.000 0.809 57 A HN 0.677 nan 8.150 nan 0.000 0.457 58 E N -1.542 118.624 120.200 -0.057 0.000 2.338 58 E HA -0.201 4.149 4.350 -0.000 0.000 0.197 58 E C 0.916 177.399 176.600 -0.195 0.000 1.007 58 E CA 1.154 57.456 56.400 -0.163 0.000 0.849 58 E CB -0.295 29.262 29.700 -0.240 0.000 0.774 58 E HN 0.712 nan 8.360 nan 0.000 0.506 59 H N 0.809 119.930 119.070 0.084 0.000 2.542 59 H HA 0.130 4.685 4.556 -0.000 0.000 0.283 59 H C 1.249 176.382 175.328 -0.325 0.000 1.059 59 H CA 0.647 56.705 56.048 0.017 0.000 1.162 59 H CB 0.470 30.418 29.762 0.310 0.000 1.539 59 H HN 0.364 nan 8.280 nan 0.000 0.543 60 K N 0.932 120.992 120.400 -0.567 0.000 2.360 60 K HA -0.118 4.202 4.320 -0.000 0.000 0.201 60 K C 0.665 176.862 176.600 -0.671 0.000 1.046 60 K CA 1.347 56.871 56.287 -1.271 0.000 0.940 60 K CB 0.231 32.184 32.500 -0.911 0.000 0.748 60 K HN 0.202 nan 8.250 nan 0.000 0.465 61 E N 0.734 120.721 120.200 -0.356 0.000 2.431 61 E HA 0.067 4.417 4.350 -0.000 0.000 0.200 61 E C 0.231 176.708 176.600 -0.205 0.000 0.995 61 E CA -0.092 56.178 56.400 -0.217 0.000 0.915 61 E CB 0.250 29.865 29.700 -0.141 0.000 0.930 61 E HN 0.217 nan 8.360 nan 0.000 0.496 62 R N 2.679 123.001 120.500 -0.295 0.000 2.537 62 R HA 0.043 4.383 4.340 -0.000 0.000 0.280 62 R C -1.331 174.708 176.300 -0.436 0.000 1.058 62 R CA -0.957 54.863 56.100 -0.466 0.000 1.057 62 R CB 0.265 29.978 30.300 -0.979 0.000 0.973 62 R HN -0.007 nan 8.270 nan 0.000 0.438 63 P HA -0.197 nan 4.420 nan 0.000 0.216 63 P C 1.152 178.421 177.300 -0.052 0.000 1.153 63 P CA 1.656 64.693 63.100 -0.106 0.000 0.858 63 P CB -0.227 31.460 31.700 -0.022 0.000 0.789 64 F N -1.672 118.305 119.950 0.045 0.000 2.546 64 F HA 0.008 4.535 4.527 -0.000 0.000 0.298 64 F C 2.016 177.842 175.800 0.043 0.000 1.120 64 F CA -0.377 57.632 58.000 0.015 0.000 1.456 64 F CB -2.016 36.959 39.000 -0.042 0.000 1.088 64 F HN -0.227 nan 8.300 nan 0.000 0.572 65 F N 2.307 122.135 119.950 -0.204 0.000 2.091 65 F HA -0.055 4.472 4.527 -0.000 0.000 0.299 65 F C 2.451 178.291 175.800 0.066 0.000 1.103 65 F CA 1.843 59.825 58.000 -0.031 0.000 1.228 65 F CB -0.960 37.966 39.000 -0.124 0.000 0.984 65 F HN 0.097 nan 8.300 nan 0.000 0.477 66 G N -0.659 108.184 108.800 0.072 0.000 2.446 66 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.217 66 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.217 66 G C 1.927 176.799 174.900 -0.047 0.000 1.168 66 G CA 0.783 45.870 45.100 -0.022 0.000 0.771 66 G HN 0.653 nan 8.290 nan 0.000 0.551 67 G N 0.572 109.386 108.800 0.024 0.000 2.408 67 G HA2 -0.080 3.880 3.960 -0.000 0.000 0.217 67 G HA3 -0.080 3.880 3.960 -0.000 0.000 0.217 67 G C 1.736 176.664 174.900 0.048 0.000 1.150 67 G CA 1.062 46.188 45.100 0.043 0.000 0.776 67 G HN 0.424 nan 8.290 nan 0.000 0.542 68 L N 1.012 122.248 121.223 0.023 0.000 1.994 68 L HA -0.023 4.317 4.340 -0.000 0.000 0.208 68 L C 2.875 179.732 176.870 -0.022 0.000 1.071 68 L CA 1.643 56.478 54.840 -0.007 0.000 0.745 68 L CB -0.866 41.142 42.059 -0.085 0.000 0.892 68 L HN 0.071 nan 8.230 nan 0.000 0.431 69 V N -0.418 119.367 119.914 -0.215 0.000 2.332 69 V HA -0.297 3.823 4.120 -0.000 0.000 0.248 69 V C 2.628 178.695 176.094 -0.045 0.000 1.055 69 V CA 1.926 64.115 62.300 -0.186 0.000 1.038 69 V CB -0.783 30.777 31.823 -0.439 0.000 0.651 69 V HN 0.566 nan 8.190 nan 0.000 0.450 70 S N -0.486 115.200 115.700 -0.022 0.000 2.368 70 S HA -0.188 4.282 4.470 -0.000 0.000 0.225 70 S C 1.767 176.414 174.600 0.078 0.000 1.030 70 S CA 1.856 60.072 58.200 0.028 0.000 0.999 70 S CB -0.428 62.798 63.200 0.042 0.000 0.844 70 S HN 0.620 nan 8.310 nan 0.000 0.459 71 F N 1.668 121.613 119.950 -0.007 0.000 2.206 71 F HA 0.068 4.595 4.527 -0.000 0.000 0.298 71 F C 1.796 177.621 175.800 0.042 0.000 1.090 71 F CA 0.511 58.520 58.000 0.015 0.000 1.323 71 F CB -0.320 38.686 39.000 0.011 0.000 1.028 71 F HN 0.111 nan 8.300 nan 0.000 0.492 72 I N 0.527 121.116 120.570 0.031 0.000 2.756 72 I HA -0.172 3.998 4.170 -0.000 0.000 0.262 72 I C 1.931 178.007 176.117 -0.068 0.000 1.225 72 I CA 1.916 63.217 61.300 0.001 0.000 1.472 72 I CB -0.792 37.355 38.000 0.246 0.000 1.094 72 I HN 0.332 nan 8.210 nan 0.000 0.454 73 T N -3.591 110.917 114.554 -0.077 0.000 3.092 73 T HA 0.138 4.488 4.350 -0.000 0.000 0.258 73 T C 1.538 176.174 174.700 -0.106 0.000 1.031 73 T CA 0.391 62.449 62.100 -0.071 0.000 0.925 73 T CB -0.626 68.217 68.868 -0.042 0.000 1.036 73 T HN 0.360 nan 8.240 nan 0.000 0.544 74 S N 0.042 115.628 115.700 -0.191 0.000 2.558 74 S HA 0.544 5.014 4.470 -0.000 0.000 0.217 74 S C 1.038 175.539 174.600 -0.166 0.000 0.975 74 S CA 0.056 58.157 58.200 -0.166 0.000 0.912 74 S CB 0.006 63.102 63.200 -0.173 0.000 0.776 74 S HN 0.871 nan 8.310 nan 0.000 0.526 75 G N 1.116 109.802 108.800 -0.191 0.000 2.488 75 G HA2 0.524 4.484 3.960 -0.000 0.000 0.301 75 G HA3 0.524 4.484 3.960 -0.000 0.000 0.301 75 G C -3.489 171.351 174.900 -0.099 0.000 1.339 75 G CA -1.124 43.897 45.100 -0.131 0.000 0.803 75 G HN 0.054 nan 8.290 nan 0.000 0.482 76 P HA 0.401 nan 4.420 nan 0.000 0.269 76 P C -0.673 176.609 177.300 -0.030 0.000 1.209 76 P CA -0.000 63.081 63.100 -0.031 0.000 0.776 76 P CB 1.697 33.385 31.700 -0.020 0.000 0.876 77 V N 2.753 122.670 119.914 0.005 0.000 2.789 77 V HA 0.242 4.362 4.120 -0.000 0.000 0.311 77 V C -0.018 176.076 176.094 -0.000 0.000 1.073 77 V CA -0.792 61.511 62.300 0.006 0.000 0.921 77 V CB 2.646 34.508 31.823 0.064 0.000 1.009 77 V HN 0.237 nan 8.190 nan 0.000 0.426 78 V N 3.874 123.766 119.914 -0.038 0.000 2.293 78 V HA 0.667 4.787 4.120 -0.000 0.000 0.275 78 V C 0.455 176.480 176.094 -0.116 0.000 1.021 78 V CA -0.443 61.835 62.300 -0.037 0.000 0.815 78 V CB 1.313 33.128 31.823 -0.013 0.000 1.025 78 V HN 0.985 nan 8.190 nan 0.000 0.448 79 A N 7.693 130.452 122.820 -0.101 0.000 2.327 79 A HA 0.975 5.295 4.320 -0.000 0.000 0.283 79 A C -0.202 177.404 177.584 0.036 0.000 1.127 79 A CA -0.369 51.560 52.037 -0.181 0.000 0.810 79 A CB 0.698 19.667 19.000 -0.052 0.000 1.066 79 A HN 0.972 nan 8.150 nan 0.000 0.492 80 M N 1.250 120.731 119.600 -0.198 0.000 2.644 80 M HA 0.726 5.206 4.480 -0.000 0.000 0.273 80 M C -1.639 174.463 176.300 -0.331 0.000 1.253 80 M CA -0.872 54.318 55.300 -0.184 0.000 0.852 80 M CB 1.866 34.334 32.600 -0.220 0.000 1.708 80 M HN 0.583 nan 8.290 nan 0.000 0.471 81 V N 1.897 121.529 119.914 -0.469 0.000 2.577 81 V HA 0.735 4.855 4.120 -0.000 0.000 0.303 81 V C -2.081 173.708 176.094 -0.509 0.000 1.042 81 V CA -0.297 61.784 62.300 -0.365 0.000 0.872 81 V CB 2.020 33.630 31.823 -0.355 0.000 0.998 81 V HN 0.775 nan 8.190 nan 0.000 0.423 82 F N 4.138 123.947 119.950 -0.235 0.000 2.522 82 F HA 0.640 5.168 4.527 0.000 0.000 0.324 82 F C 0.227 175.936 175.800 -0.152 0.000 1.077 82 F CA -0.412 57.475 58.000 -0.188 0.000 0.944 82 F CB 2.064 40.891 39.000 -0.289 0.000 1.175 82 F HN 0.514 nan 8.300 nan 0.000 0.468 83 E N 1.242 121.543 120.200 0.169 0.000 2.222 83 E HA 0.714 5.064 4.350 -0.000 0.000 0.267 83 E C -0.676 176.127 176.600 0.338 0.000 0.884 83 E CA -0.684 55.803 56.400 0.145 0.000 0.764 83 E CB 2.003 31.751 29.700 0.081 0.000 1.169 83 E HN 0.868 nan 8.360 nan 0.000 0.413 84 G N 2.817 111.797 108.800 0.299 0.000 2.347 84 G HA2 -0.022 3.938 3.960 -0.000 0.000 0.303 84 G HA3 -0.022 3.938 3.960 -0.000 0.000 0.303 84 G C -1.341 173.801 174.900 0.403 0.000 1.481 84 G CA -1.039 44.354 45.100 0.488 0.000 0.914 84 G HN 0.496 nan 8.290 nan 0.000 0.638 85 K N 0.341 120.967 120.400 0.378 0.000 2.405 85 K HA 0.315 4.635 4.320 -0.000 0.000 0.273 85 K C 1.430 178.221 176.600 0.319 0.000 1.116 85 K CA 1.523 57.978 56.287 0.280 0.000 1.155 85 K CB -0.467 32.232 32.500 0.332 0.000 0.858 85 K HN 2.262 nan 8.250 nan 0.000 0.477 86 G N 2.963 111.880 108.800 0.195 0.000 2.203 86 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.263 86 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.263 86 G C 0.587 175.571 174.900 0.141 0.000 1.012 86 G CA 0.309 45.504 45.100 0.158 0.000 0.749 86 G HN 0.603 nan 8.290 nan 0.000 0.512 87 V N -0.572 119.373 119.914 0.051 0.000 2.688 87 V HA -0.171 3.949 4.120 -0.000 0.000 0.256 87 V C 2.640 178.546 176.094 -0.313 0.000 1.084 87 V CA 2.677 64.709 62.300 -0.446 0.000 1.103 87 V CB -0.087 31.316 31.823 -0.701 0.000 0.688 87 V HN 0.440 nan 8.190 nan 0.000 0.480 88 V N 0.118 119.962 119.914 -0.117 0.000 2.346 88 V HA -0.077 4.043 4.120 -0.000 0.000 0.244 88 V C 2.694 178.768 176.094 -0.034 0.000 1.037 88 V CA 1.888 64.145 62.300 -0.072 0.000 1.029 88 V CB -0.899 30.914 31.823 -0.018 0.000 0.663 88 V HN 0.612 nan 8.190 nan 0.000 0.454 89 A N -0.967 121.856 122.820 0.005 0.000 2.016 89 A HA -0.129 4.191 4.320 -0.000 0.000 0.217 89 A C 2.483 180.097 177.584 0.050 0.000 1.162 89 A CA 1.722 53.777 52.037 0.030 0.000 0.662 89 A CB -0.473 18.553 19.000 0.044 0.000 0.812 89 A HN 0.448 nan 8.150 nan 0.000 0.450 90 S N -0.311 115.436 115.700 0.079 0.000 2.387 90 S HA 0.071 4.541 4.470 -0.000 0.000 0.226 90 S C 2.128 176.819 174.600 0.152 0.000 1.026 90 S CA 1.267 59.561 58.200 0.157 0.000 0.972 90 S CB -0.361 63.056 63.200 0.361 0.000 0.814 90 S HN 0.728 nan 8.310 nan 0.000 0.477 91 A N 1.970 124.828 122.820 0.063 0.000 1.969 91 A HA 0.014 4.334 4.320 -0.000 0.000 0.218 91 A C 2.274 179.923 177.584 0.109 0.000 1.169 91 A CA 0.854 52.977 52.037 0.143 0.000 0.635 91 A CB -0.485 18.427 19.000 -0.147 0.000 0.810 91 A HN 0.442 nan 8.150 nan 0.000 0.445 92 R N -1.118 119.405 120.500 0.038 0.000 2.075 92 R HA -0.088 4.252 4.340 -0.000 0.000 0.232 92 R C 2.078 178.400 176.300 0.036 0.000 1.126 92 R CA 1.419 57.532 56.100 0.023 0.000 0.963 92 R CB -0.826 29.480 30.300 0.012 0.000 0.858 92 R HN 0.521 nan 8.270 nan 0.000 0.435 93 L N 0.855 122.106 121.223 0.046 0.000 2.046 93 L HA -0.090 4.250 4.340 -0.000 0.000 0.208 93 L C 2.173 179.057 176.870 0.023 0.000 1.077 93 L CA 1.655 56.516 54.840 0.034 0.000 0.747 93 L CB -0.303 41.782 42.059 0.044 0.000 0.896 93 L HN 0.109 nan 8.230 nan 0.000 0.432 94 M N -1.558 118.068 119.600 0.043 0.000 2.557 94 M HA -0.126 4.354 4.480 -0.000 0.000 0.259 94 M C 1.911 178.209 176.300 -0.003 0.000 1.086 94 M CA 1.228 56.523 55.300 -0.008 0.000 1.096 94 M CB -0.103 32.469 32.600 -0.047 0.000 1.424 94 M HN 0.288 nan 8.290 nan 0.000 0.488 95 I N -0.978 119.619 120.570 0.045 0.000 2.628 95 I HA 0.093 4.263 4.170 -0.000 0.000 0.255 95 I C 1.490 177.617 176.117 0.016 0.000 1.119 95 I CA 0.852 62.181 61.300 0.048 0.000 1.448 95 I CB 0.074 38.107 38.000 0.055 0.000 1.133 95 I HN 0.470 nan 8.210 nan 0.000 0.438 96 G N 0.717 109.521 108.800 0.007 0.000 2.456 96 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.204 96 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.204 96 G C -0.480 174.421 174.900 0.002 0.000 1.193 96 G CA -0.171 44.927 45.100 -0.005 0.000 1.220 96 G HN 0.370 nan 8.290 nan 0.000 0.565 97 V N -3.059 116.854 119.914 -0.000 0.000 3.158 97 V HA 0.850 4.970 4.120 -0.000 0.000 0.311 97 V C 1.493 177.587 176.094 -0.000 0.000 1.181 97 V CA 0.790 63.091 62.300 0.002 0.000 1.054 97 V CB 0.799 32.622 31.823 -0.000 0.000 1.085 97 V HN 1.293 nan 8.190 nan 0.000 0.446 98 T N 0.711 115.264 114.554 -0.002 0.000 2.592 98 T HA -0.247 4.103 4.350 -0.000 0.000 0.267 98 T C 0.962 175.643 174.700 -0.032 0.000 1.060 98 T CA 2.554 64.643 62.100 -0.018 0.000 1.167 98 T CB -0.570 68.279 68.868 -0.031 0.000 0.863 98 T HN 0.887 nan 8.240 nan 0.000 0.431 99 N N 2.089 120.771 118.700 -0.031 0.000 2.401 99 N HA 0.049 4.789 4.740 -0.000 0.000 0.255 99 N C -2.224 173.272 175.510 -0.022 0.000 1.110 99 N CA -1.672 51.358 53.050 -0.033 0.000 0.949 99 N CB 1.431 39.901 38.487 -0.029 0.000 1.110 99 N HN 0.028 nan 8.380 nan 0.000 0.490 100 P HA -0.157 nan 4.420 nan 0.000 0.218 100 P C 1.131 178.421 177.300 -0.017 0.000 1.148 100 P CA 1.019 64.113 63.100 -0.010 0.000 0.822 100 P CB 0.247 31.947 31.700 0.000 0.000 0.784 101 L N -1.715 119.497 121.223 -0.019 0.000 2.362 101 L HA -0.066 4.274 4.340 -0.000 0.000 0.219 101 L C 1.976 178.834 176.870 -0.021 0.000 1.134 101 L CA 1.171 56.000 54.840 -0.019 0.000 0.807 101 L CB -0.653 41.395 42.059 -0.018 0.000 0.927 101 L HN -0.020 nan 8.230 nan 0.000 0.447 102 A N -1.657 121.152 122.820 -0.020 0.000 2.470 102 A HA 0.232 4.552 4.320 -0.000 0.000 0.251 102 A C 0.805 178.376 177.584 -0.021 0.000 1.245 102 A CA -0.181 51.845 52.037 -0.019 0.000 0.932 102 A CB 0.193 19.185 19.000 -0.014 0.000 1.037 102 A HN 0.169 nan 8.150 nan 0.000 0.522 103 S N 1.311 116.997 115.700 -0.025 0.000 2.523 103 S HA 0.548 5.017 4.470 -0.000 0.000 0.275 103 S C 0.605 175.180 174.600 -0.042 0.000 1.281 103 S CA -0.143 58.040 58.200 -0.029 0.000 1.050 103 S CB 1.164 64.348 63.200 -0.027 0.000 0.937 103 S HN 0.678 nan 8.310 nan 0.000 0.492 104 A N 4.935 127.730 122.820 -0.043 0.000 2.466 104 A HA 0.420 4.740 4.320 -0.000 0.000 0.238 104 A C -2.407 175.132 177.584 -0.075 0.000 1.074 104 A CA -1.135 50.871 52.037 -0.051 0.000 0.774 104 A CB -0.577 18.397 19.000 -0.043 0.000 1.015 104 A HN 0.482 nan 8.150 nan 0.000 0.498 105 P HA 0.313 nan 4.420 nan 0.000 0.268 105 P C 1.057 178.291 177.300 -0.111 0.000 1.205 105 P CA 1.720 64.757 63.100 -0.104 0.000 0.771 105 P CB 0.808 32.458 31.700 -0.083 0.000 0.858 106 G N 1.282 109.991 108.800 -0.151 0.000 2.279 106 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.223 106 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.223 106 G C 0.413 175.224 174.900 -0.149 0.000 1.015 106 G CA 0.251 45.267 45.100 -0.140 0.000 0.621 106 G HN 0.790 nan 8.290 nan 0.000 0.506 107 S N 0.104 115.722 115.700 -0.138 0.000 2.669 107 S HA 0.742 5.212 4.470 -0.000 0.000 0.270 107 S C 1.542 176.053 174.600 -0.148 0.000 1.225 107 S CA -0.166 57.966 58.200 -0.114 0.000 0.991 107 S CB 1.640 64.798 63.200 -0.069 0.000 0.987 107 S HN 0.323 nan 8.310 nan 0.000 0.552 108 I N 0.780 121.307 120.570 -0.072 0.000 2.163 108 I HA -0.143 4.027 4.170 -0.000 0.000 0.240 108 I C 2.909 179.051 176.117 0.042 0.000 1.081 108 I CA 1.251 62.560 61.300 0.014 0.000 1.353 108 I CB -0.318 37.749 38.000 0.111 0.000 1.054 108 I HN 0.675 nan 8.210 nan 0.000 0.407 109 R N 0.559 121.079 120.500 0.033 0.000 2.115 109 R HA -0.059 4.281 4.340 -0.000 0.000 0.230 109 R C 2.397 178.687 176.300 -0.017 0.000 1.111 109 R CA 1.223 57.348 56.100 0.041 0.000 0.976 109 R CB -0.624 29.695 30.300 0.030 0.000 0.870 109 R HN 0.435 nan 8.270 nan 0.000 0.445 110 G N 1.186 109.943 108.800 -0.071 0.000 2.418 110 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.217 110 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.217 110 G C 0.861 175.660 174.900 -0.169 0.000 1.158 110 G CA 0.913 45.953 45.100 -0.100 0.000 0.771 110 G HN 0.189 nan 8.290 nan 0.000 0.545 111 D N -0.274 119.926 120.400 -0.335 0.000 2.234 111 D HA 0.039 4.679 4.640 -0.000 0.000 0.205 111 D C 1.452 177.418 176.300 -0.557 0.000 0.962 111 D CA 0.631 54.273 54.000 -0.597 0.000 0.855 111 D CB -0.013 40.130 40.800 -1.095 0.000 0.951 111 D HN 0.405 nan 8.370 nan 0.000 0.500 112 F N -0.602 119.341 119.950 -0.012 0.000 2.767 112 F HA 0.369 4.896 4.527 0.000 0.000 0.323 112 F C 1.291 177.088 175.800 -0.005 0.000 1.091 112 F CA -0.485 57.511 58.000 -0.006 0.000 1.192 112 F CB 0.374 39.374 39.000 -0.001 0.000 1.056 112 F HN -0.234 nan 8.300 nan 0.000 0.571 113 G N 0.013 108.897 108.800 0.140 0.000 2.511 113 G HA2 0.541 4.501 3.960 -0.000 0.000 0.318 113 G HA3 0.541 4.501 3.960 -0.000 0.000 0.318 113 G C 0.069 174.989 174.900 0.033 0.000 1.210 113 G CA -0.051 45.098 45.100 0.081 0.000 0.969 113 G HN 0.066 nan 8.290 nan 0.000 0.484 114 V N -3.259 116.664 119.914 0.014 0.000 3.400 114 V HA 0.355 4.475 4.120 -0.000 0.000 0.281 114 V C -0.441 175.640 176.094 -0.022 0.000 1.617 114 V CA 0.187 62.485 62.300 -0.004 0.000 1.044 114 V CB 0.769 32.591 31.823 -0.001 0.000 0.858 114 V HN 0.469 nan 8.190 nan 0.000 0.425 115 D N -0.323 120.057 120.400 -0.033 0.000 2.646 115 D HA 0.558 5.198 4.640 -0.000 0.000 0.245 115 D C 0.868 177.122 176.300 -0.077 0.000 1.099 115 D CA -0.179 53.785 54.000 -0.060 0.000 0.849 115 D CB 2.697 43.450 40.800 -0.079 0.000 1.448 115 D HN -0.155 nan 8.370 nan 0.000 0.489 116 V N 3.025 122.885 119.914 -0.090 0.000 2.332 116 V HA -0.095 4.025 4.120 -0.000 0.000 0.248 116 V C 2.223 178.227 176.094 -0.151 0.000 1.055 116 V CA 2.389 64.621 62.300 -0.114 0.000 1.038 116 V CB -0.442 31.299 31.823 -0.137 0.000 0.651 116 V HN 0.758 nan 8.190 nan 0.000 0.450 117 G N -0.485 108.207 108.800 -0.180 0.000 2.598 117 G HA2 -0.102 3.858 3.960 -0.000 0.000 0.215 117 G HA3 -0.102 3.858 3.960 -0.000 0.000 0.215 117 G C 1.028 175.738 174.900 -0.317 0.000 1.131 117 G CA 0.007 44.961 45.100 -0.243 0.000 0.785 117 G HN 0.351 nan 8.290 nan 0.000 0.539 118 R N 0.971 121.336 120.500 -0.225 0.000 2.835 118 R HA 0.128 4.468 4.340 -0.000 0.000 0.290 118 R C -0.142 176.127 176.300 -0.052 0.000 1.410 118 R CA -0.350 55.633 56.100 -0.195 0.000 1.590 118 R CB 0.182 30.373 30.300 -0.182 0.000 1.288 118 R HN 0.399 nan 8.270 nan 0.000 0.637 119 N N 0.791 119.484 118.700 -0.011 0.000 2.320 119 N HA 0.066 4.806 4.740 -0.000 0.000 0.237 119 N C 0.895 176.457 175.510 0.087 0.000 1.129 119 N CA -0.374 52.697 53.050 0.034 0.000 0.854 119 N CB -0.232 38.263 38.487 0.013 0.000 1.083 119 N HN 0.439 nan 8.380 nan 0.000 0.504 120 I N -1.861 118.776 120.570 0.110 0.000 4.092 120 I HA -0.389 3.781 4.170 -0.000 0.000 0.112 120 I C 0.314 176.507 176.117 0.127 0.000 0.496 120 I CA 1.663 63.038 61.300 0.125 0.000 1.178 120 I CB -0.846 37.226 38.000 0.121 0.000 1.042 120 I HN 0.417 nan 8.210 nan 0.000 0.195 121 I N -1.147 119.501 120.570 0.129 0.000 2.913 121 I HA 0.480 4.650 4.170 -0.000 0.000 0.302 121 I C -0.726 175.476 176.117 0.141 0.000 1.246 121 I CA -0.718 60.651 61.300 0.114 0.000 1.010 121 I CB 2.148 40.207 38.000 0.098 0.000 1.259 121 I HN 0.159 nan 8.210 nan 0.000 0.434 122 H N 4.334 123.430 119.070 0.045 0.000 2.492 122 H HA 0.792 5.348 4.556 0.000 0.000 0.345 122 H C -0.799 174.538 175.328 0.016 0.000 1.136 122 H CA -0.294 55.813 56.048 0.099 0.000 1.202 122 H CB 2.013 31.869 29.762 0.156 0.000 1.524 122 H HN 0.711 nan 8.280 nan 0.000 0.506 123 G N 2.534 110.918 108.800 -0.693 0.000 2.643 123 G HA2 0.362 4.322 3.960 -0.000 0.000 0.305 123 G HA3 0.362 4.322 3.960 -0.000 0.000 0.305 123 G C -1.000 173.679 174.900 -0.369 0.000 1.387 123 G CA -0.798 44.085 45.100 -0.362 0.000 0.982 123 G HN 0.695 nan 8.290 nan 0.000 0.501 124 S N 0.657 116.377 115.700 0.032 0.000 2.558 124 S HA 0.094 4.564 4.470 -0.000 0.000 0.288 124 S C 0.978 175.608 174.600 0.050 0.000 1.318 124 S CA 0.311 58.617 58.200 0.176 0.000 1.056 124 S CB 1.090 64.419 63.200 0.214 0.000 0.853 124 S HN 0.815 nan 8.310 nan 0.000 0.505 125 D N -0.345 120.099 120.400 0.072 0.000 2.349 125 D HA 0.086 4.726 4.640 -0.000 0.000 0.214 125 D C 0.329 176.655 176.300 0.043 0.000 1.063 125 D CA -0.078 53.950 54.000 0.046 0.000 0.847 125 D CB -0.002 40.835 40.800 0.061 0.000 0.933 125 D HN 0.404 nan 8.370 nan 0.000 0.513 126 S N -1.982 113.746 115.700 0.047 0.000 2.588 126 S HA 0.313 4.783 4.470 -0.000 0.000 0.269 126 S C 0.531 175.153 174.600 0.037 0.000 1.157 126 S CA -0.582 57.640 58.200 0.036 0.000 0.824 126 S CB 1.503 64.723 63.200 0.033 0.000 1.126 126 S HN -0.202 nan 8.310 nan 0.000 0.464 127 V N 1.412 121.343 119.914 0.029 0.000 2.392 127 V HA -0.152 3.968 4.120 -0.000 0.000 0.249 127 V C 2.416 178.527 176.094 0.028 0.000 1.059 127 V CA 2.563 64.879 62.300 0.027 0.000 1.051 127 V CB -1.134 30.701 31.823 0.021 0.000 0.658 127 V HN 0.909 nan 8.190 nan 0.000 0.455 128 E N 0.639 120.854 120.200 0.025 0.000 2.031 128 E HA -0.173 4.177 4.350 -0.000 0.000 0.193 128 E C 2.445 179.059 176.600 0.024 0.000 0.994 128 E CA 1.746 58.158 56.400 0.020 0.000 0.800 128 E CB -0.603 29.106 29.700 0.015 0.000 0.752 128 E HN 0.737 nan 8.360 nan 0.000 0.447 129 S N 0.288 116.007 115.700 0.032 0.000 2.423 129 S HA 0.017 4.487 4.470 -0.000 0.000 0.231 129 S C 2.148 176.787 174.600 0.065 0.000 1.014 129 S CA 0.795 59.017 58.200 0.038 0.000 0.965 129 S CB -0.235 62.996 63.200 0.051 0.000 0.785 129 S HN 0.263 nan 8.310 nan 0.000 0.495 130 A N 3.417 126.284 122.820 0.077 0.000 1.858 130 A HA -0.119 4.201 4.320 -0.000 0.000 0.216 130 A C 2.205 179.838 177.584 0.081 0.000 1.190 130 A CA 1.647 53.746 52.037 0.105 0.000 0.617 130 A CB -0.976 18.070 19.000 0.076 0.000 0.827 130 A HN 0.601 nan 8.150 nan 0.000 0.443 131 N N -0.458 118.271 118.700 0.050 0.000 2.149 131 N HA -0.171 4.569 4.740 -0.000 0.000 0.188 131 N C 1.905 177.433 175.510 0.030 0.000 1.019 131 N CA 1.200 54.273 53.050 0.037 0.000 0.857 131 N CB -0.503 37.998 38.487 0.024 0.000 0.997 131 N HN 0.420 nan 8.380 nan 0.000 0.426 132 R N 1.710 122.222 120.500 0.021 0.000 2.070 132 R HA -0.087 4.253 4.340 -0.000 0.000 0.232 132 R C 1.642 177.939 176.300 -0.004 0.000 1.138 132 R CA 1.476 57.578 56.100 0.003 0.000 0.936 132 R CB -0.306 29.990 30.300 -0.008 0.000 0.839 132 R HN 0.348 nan 8.270 nan 0.000 0.429 133 E N -0.047 120.150 120.200 -0.005 0.000 2.153 133 E HA -0.140 4.210 4.350 -0.000 0.000 0.194 133 E C 2.109 178.634 176.600 -0.124 0.000 0.988 133 E CA 1.281 57.644 56.400 -0.062 0.000 0.811 133 E CB -0.093 29.568 29.700 -0.064 0.000 0.746 133 E HN 0.386 nan 8.360 nan 0.000 0.466 134 I N 0.930 121.501 120.570 0.002 0.000 2.202 134 I HA -0.251 3.919 4.170 -0.000 0.000 0.242 134 I C 2.518 178.732 176.117 0.161 0.000 1.091 134 I CA 0.978 62.351 61.300 0.122 0.000 1.368 134 I CB -0.282 37.796 38.000 0.129 0.000 1.058 134 I HN 0.080 nan 8.210 nan 0.000 0.410 135 A N 0.868 123.739 122.820 0.085 0.000 1.933 135 A HA -0.182 4.138 4.320 -0.000 0.000 0.218 135 A C 2.364 179.969 177.584 0.035 0.000 1.175 135 A CA 1.228 53.306 52.037 0.068 0.000 0.628 135 A CB -0.794 18.223 19.000 0.028 0.000 0.814 135 A HN 0.420 nan 8.150 nan 0.000 0.444 136 L N -1.681 119.540 121.223 -0.003 0.000 2.012 136 L HA -0.191 4.149 4.340 -0.000 0.000 0.210 136 L C 2.106 178.867 176.870 -0.180 0.000 1.073 136 L CA 2.213 56.991 54.840 -0.104 0.000 0.748 136 L CB -0.834 41.159 42.059 -0.110 0.000 0.891 136 L HN 0.682 nan 8.230 nan 0.000 0.431 137 W N -1.616 119.538 121.300 -0.244 0.000 2.812 137 W HA 0.095 4.754 4.660 -0.000 0.000 0.263 137 W C 0.266 176.556 176.519 -0.381 0.000 1.284 137 W CA -0.383 56.779 57.345 -0.305 0.000 1.430 137 W CB 0.023 29.263 29.460 -0.366 0.000 1.088 137 W HN -0.095 nan 8.180 nan 0.000 0.623 138 F N 1.154 121.190 119.950 0.143 0.000 2.529 138 F HA 0.346 4.873 4.527 -0.000 0.000 0.320 138 F C 0.532 176.357 175.800 0.041 0.000 1.118 138 F CA -1.529 56.529 58.000 0.097 0.000 0.915 138 F CB 1.167 40.230 39.000 0.105 0.000 1.161 138 F HN -0.488 nan 8.300 nan 0.000 0.445 139 K N 3.534 124.051 120.400 0.196 0.000 2.120 139 K HA 0.235 4.555 4.320 -0.000 0.000 0.245 139 K C -1.929 174.752 176.600 0.136 0.000 1.024 139 K CA -1.405 54.951 56.287 0.114 0.000 0.906 139 K CB 0.381 32.920 32.500 0.066 0.000 1.051 139 K HN 0.233 nan 8.250 nan 0.000 0.491 140 P HA -0.186 nan 4.420 nan 0.000 0.218 140 P C 0.686 178.019 177.300 0.055 0.000 1.149 140 P CA 1.145 64.280 63.100 0.059 0.000 0.817 140 P CB 0.133 31.855 31.700 0.036 0.000 0.785 141 E N 0.307 120.542 120.200 0.059 0.000 2.516 141 E HA -0.145 4.205 4.350 -0.000 0.000 0.199 141 E C 0.829 177.470 176.600 0.068 0.000 1.069 141 E CA 0.956 57.386 56.400 0.050 0.000 0.876 141 E CB -0.577 29.148 29.700 0.041 0.000 0.843 141 E HN 0.418 nan 8.360 nan 0.000 0.530 142 E N 0.432 120.699 120.200 0.113 0.000 2.489 142 E HA 0.238 4.588 4.350 -0.000 0.000 0.204 142 E C 0.139 176.763 176.600 0.041 0.000 1.006 142 E CA -0.168 56.325 56.400 0.155 0.000 0.936 142 E CB 0.583 30.515 29.700 0.387 0.000 1.002 142 E HN 0.173 nan 8.360 nan 0.000 0.488 143 L N 2.091 123.311 121.223 -0.006 0.000 2.289 143 L HA 0.354 4.694 4.340 -0.000 0.000 0.285 143 L C -0.023 176.810 176.870 -0.062 0.000 1.049 143 L CA -0.636 54.145 54.840 -0.098 0.000 0.804 143 L CB 1.185 43.194 42.059 -0.084 0.000 1.195 143 L HN -0.039 nan 8.230 nan 0.000 0.428 144 L N 2.179 123.352 121.223 -0.084 0.000 2.439 144 L HA 0.178 4.518 4.340 -0.000 0.000 0.269 144 L C 1.272 178.119 176.870 -0.039 0.000 1.179 144 L CA 0.066 54.875 54.840 -0.051 0.000 0.828 144 L CB 1.259 43.285 42.059 -0.055 0.000 1.106 144 L HN 0.807 nan 8.230 nan 0.000 0.467 145 T N -3.228 111.312 114.554 -0.022 0.000 2.999 145 T HA 0.014 4.364 4.350 -0.000 0.000 0.247 145 T C 0.561 175.255 174.700 -0.010 0.000 1.012 145 T CA -0.376 61.715 62.100 -0.015 0.000 1.048 145 T CB 0.089 68.952 68.868 -0.009 0.000 1.020 145 T HN 0.578 nan 8.240 nan 0.000 0.478 146 E N 3.543 123.739 120.200 -0.007 0.000 1.775 146 E HA 0.253 4.603 4.350 -0.000 0.000 0.266 146 E C -0.575 176.026 176.600 0.002 0.000 1.191 146 E CA -0.317 56.083 56.400 -0.001 0.000 1.048 146 E CB 0.043 29.744 29.700 0.001 0.000 1.081 146 E HN 0.375 nan 8.360 nan 0.000 0.434 147 V N 2.034 121.950 119.914 0.003 0.000 2.220 147 V HA 0.212 4.332 4.120 -0.000 0.000 0.265 147 V C 0.280 176.386 176.094 0.021 0.000 1.078 147 V CA -0.914 61.394 62.300 0.014 0.000 0.872 147 V CB -0.331 31.497 31.823 0.009 0.000 1.121 147 V HN 0.292 nan 8.190 nan 0.000 0.460 148 K N 5.244 125.661 120.400 0.028 0.000 2.378 148 K HA 0.300 4.620 4.320 -0.000 0.000 0.288 148 K C -1.842 174.793 176.600 0.059 0.000 1.057 148 K CA -1.089 55.218 56.287 0.034 0.000 0.971 148 K CB 0.651 33.170 32.500 0.032 0.000 0.975 148 K HN 0.486 nan 8.250 nan 0.000 0.475 149 P HA -0.066 nan 4.420 nan 0.000 0.269 149 P C -0.757 176.634 177.300 0.152 0.000 1.217 149 P CA -0.237 62.938 63.100 0.125 0.000 0.783 149 P CB 0.545 32.286 31.700 0.068 0.000 0.898 150 N N 2.321 121.155 118.700 0.223 0.000 2.439 150 N HA 0.123 4.863 4.740 -0.000 0.000 0.249 150 N C -1.419 174.152 175.510 0.101 0.000 1.003 150 N CA -2.270 50.851 53.050 0.117 0.000 0.942 150 N CB 1.008 39.531 38.487 0.058 0.000 1.115 150 N HN 0.215 nan 8.380 nan 0.000 0.505 151 P HA -0.108 nan 4.420 nan 0.000 0.223 151 P C 0.453 177.760 177.300 0.012 0.000 1.144 151 P CA 0.984 64.115 63.100 0.052 0.000 0.783 151 P CB 0.621 32.342 31.700 0.035 0.000 0.771 152 N N -0.536 118.156 118.700 -0.014 0.000 2.354 152 N HA 0.030 4.770 4.740 -0.000 0.000 0.179 152 N C 1.802 177.242 175.510 -0.117 0.000 1.021 152 N CA 0.730 53.749 53.050 -0.051 0.000 0.887 152 N CB -0.262 38.198 38.487 -0.046 0.000 0.974 152 N HN 0.268 nan 8.380 nan 0.000 0.437 153 L N -1.114 119.997 121.223 -0.187 0.000 2.470 153 L HA 0.160 4.500 4.340 -0.000 0.000 0.219 153 L C -0.438 176.055 176.870 -0.629 0.000 1.071 153 L CA 0.236 54.816 54.840 -0.435 0.000 0.850 153 L CB 0.279 41.993 42.059 -0.575 0.000 1.040 153 L HN -0.025 nan 8.230 nan 0.000 0.475 154 Y N 0.131 120.423 120.300 -0.014 0.000 2.341 154 Y HA 0.326 4.876 4.550 -0.000 0.000 0.338 154 Y C 0.403 176.301 175.900 -0.003 0.000 0.965 154 Y CA -1.442 56.655 58.100 -0.006 0.000 1.108 154 Y CB 1.108 39.572 38.460 0.005 0.000 1.180 154 Y HN -0.066 nan 8.280 nan 0.000 0.458 155 E N 0.000 120.288 120.200 0.147 0.000 2.725 155 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 155 E CA 0.000 56.450 56.400 0.084 0.000 0.976 155 E CB 0.000 29.737 29.700 0.061 0.000 0.812 155 E HN 0.000 nan 8.360 nan 0.000 0.440