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_C 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 0.000 176.071 176.094 -0.039 0.000 1.182 6 V CA 0.000 62.286 62.300 -0.023 0.000 1.235 6 V CB 0.000 31.805 31.823 -0.029 0.000 1.184 7 N N 2.783 121.414 118.700 -0.115 0.000 2.601 7 N HA -0.031 4.709 4.740 0.001 0.000 0.201 7 N C 0.903 176.320 175.510 -0.154 0.000 1.355 7 N CA 0.288 53.207 53.050 -0.218 0.000 0.880 7 N CB 0.079 38.156 38.487 -0.683 0.000 1.071 7 N HN 0.430 nan 8.380 nan 0.000 0.454 8 K N 0.996 121.353 120.400 -0.072 0.000 2.355 8 K HA 0.110 4.431 4.320 0.001 0.000 0.198 8 K C 0.084 176.678 176.600 -0.010 0.000 1.039 8 K CA -0.133 56.129 56.287 -0.041 0.000 1.075 8 K CB 0.394 32.870 32.500 -0.041 0.000 0.870 8 K HN 0.170 nan 8.250 nan 0.000 0.540 9 E N 1.102 121.303 120.200 0.003 0.000 2.508 9 E HA -0.088 4.263 4.350 0.001 0.000 0.266 9 E C -0.683 175.912 176.600 -0.008 0.000 1.010 9 E CA 0.622 57.024 56.400 0.004 0.000 0.955 9 E CB 0.493 30.201 29.700 0.013 0.000 0.946 9 E HN 0.101 nan 8.360 nan 0.000 0.454 10 R N 1.600 122.091 120.500 -0.015 0.000 2.837 10 R HA 0.485 4.825 4.340 0.001 0.000 0.271 10 R C -0.965 175.320 176.300 -0.025 0.000 0.993 10 R CA -0.834 55.250 56.100 -0.026 0.000 0.931 10 R CB 2.333 32.625 30.300 -0.013 0.000 1.206 10 R HN 0.490 nan 8.270 nan 0.000 0.474 11 T N 0.728 115.260 114.554 -0.038 0.000 2.916 11 T HA 0.472 4.822 4.350 0.001 0.000 0.305 11 T C -1.724 172.998 174.700 0.035 0.000 1.119 11 T CA -0.573 61.519 62.100 -0.013 0.000 1.008 11 T CB 0.990 69.792 68.868 -0.110 0.000 1.129 11 T HN 0.359 nan 8.240 nan 0.000 0.480 12 F N 4.937 124.877 119.950 -0.016 0.000 2.399 12 F HA 0.809 5.337 4.527 0.001 0.000 0.334 12 F C -1.369 174.408 175.800 -0.037 0.000 1.097 12 F CA -0.824 57.177 58.000 0.002 0.000 1.076 12 F CB 0.585 39.628 39.000 0.073 0.000 1.162 12 F HN 0.454 nan 8.300 nan 0.000 0.495 13 L N 5.227 125.748 121.223 -1.170 0.000 2.466 13 L HA 0.827 5.168 4.340 0.001 0.000 0.258 13 L C -1.186 175.032 176.870 -1.086 0.000 0.973 13 L CA -1.107 53.218 54.840 -0.859 0.000 0.826 13 L CB 2.002 43.760 42.059 -0.502 0.000 1.372 13 L HN 0.769 nan 8.230 nan 0.000 0.409 14 A N 1.778 124.197 122.820 -0.667 0.000 2.455 14 A HA 0.778 5.099 4.320 0.001 0.000 0.300 14 A C -1.131 176.338 177.584 -0.193 0.000 1.040 14 A CA -0.523 51.216 52.037 -0.497 0.000 0.697 14 A CB 1.925 20.550 19.000 -0.626 0.000 1.265 14 A HN 0.331 nan 8.150 nan 0.000 0.407 15 V N 3.702 123.540 119.914 -0.127 0.000 2.408 15 V HA 0.178 4.298 4.120 0.001 0.000 0.267 15 V C 0.505 176.586 176.094 -0.023 0.000 1.047 15 V CA -0.309 61.968 62.300 -0.039 0.000 0.937 15 V CB 0.588 32.396 31.823 -0.024 0.000 0.999 15 V HN 0.916 nan 8.190 nan 0.000 0.472 16 K N 5.522 125.941 120.400 0.033 0.000 2.132 16 K HA 0.194 4.514 4.320 0.001 0.000 0.240 16 K C -1.596 174.994 176.600 -0.015 0.000 1.036 16 K CA -1.255 55.055 56.287 0.038 0.000 0.888 16 K CB 0.092 32.693 32.500 0.167 0.000 1.071 16 K HN 0.251 nan 8.250 nan 0.000 0.502 17 P HA -0.260 nan 4.420 nan 0.000 0.217 17 P C 0.600 177.892 177.300 -0.012 0.000 1.151 17 P CA 1.617 64.595 63.100 -0.203 0.000 0.849 17 P CB 0.036 31.376 31.700 -0.601 0.000 0.787 18 D N -1.133 119.374 120.400 0.178 0.000 2.084 18 D HA -0.115 4.525 4.640 0.001 0.000 0.196 18 D C 2.287 178.645 176.300 0.097 0.000 0.985 18 D CA 1.841 55.979 54.000 0.231 0.000 0.826 18 D CB -1.619 39.377 40.800 0.326 0.000 0.978 18 D HN 0.141 nan 8.370 nan 0.000 0.456 19 G N 0.913 109.759 108.800 0.076 0.000 2.440 19 G HA2 -0.208 3.753 3.960 0.001 0.000 0.218 19 G HA3 -0.208 3.753 3.960 0.001 0.000 0.218 19 G C 1.962 176.851 174.900 -0.018 0.000 1.154 19 G CA 1.444 46.550 45.100 0.009 0.000 0.767 19 G HN 0.303 nan 8.290 nan 0.000 0.552 20 V N 1.558 121.468 119.914 -0.007 0.000 2.261 20 V HA -0.117 4.004 4.120 0.001 0.000 0.246 20 V C 3.347 179.433 176.094 -0.013 0.000 1.047 20 V CA 2.048 64.338 62.300 -0.017 0.000 1.015 20 V CB -0.969 30.841 31.823 -0.021 0.000 0.642 20 V HN 0.470 nan 8.190 nan 0.000 0.446 21 A N -0.099 122.722 122.820 0.001 0.000 1.978 21 A HA -0.227 4.093 4.320 0.001 0.000 0.220 21 A C 2.261 179.849 177.584 0.005 0.000 1.170 21 A CA 1.736 53.779 52.037 0.010 0.000 0.636 21 A CB -0.495 18.526 19.000 0.035 0.000 0.810 21 A HN 0.555 nan 8.150 nan 0.000 0.448 22 R N -1.239 119.260 120.500 -0.001 0.000 2.310 22 R HA 0.211 4.551 4.340 0.001 0.000 0.202 22 R C 0.971 177.241 176.300 -0.050 0.000 0.933 22 R CA 0.433 56.521 56.100 -0.020 0.000 1.054 22 R CB -0.152 30.134 30.300 -0.023 0.000 0.985 22 R HN 0.653 nan 8.270 nan 0.000 0.489 23 G N 1.476 110.247 108.800 -0.048 0.000 2.298 23 G HA2 -0.238 3.722 3.960 0.001 0.000 0.287 23 G HA3 -0.238 3.722 3.960 0.001 0.000 0.287 23 G C 0.235 175.073 174.900 -0.103 0.000 1.075 23 G CA -0.130 44.935 45.100 -0.057 0.000 0.960 23 G HN 0.324 nan 8.290 nan 0.000 0.502 24 L N -0.654 120.492 121.223 -0.129 0.000 2.766 24 L HA 0.181 4.522 4.340 0.001 0.000 0.242 24 L C 2.466 179.265 176.870 -0.117 0.000 1.136 24 L CA -0.203 54.512 54.840 -0.210 0.000 0.933 24 L CB 0.472 42.325 42.059 -0.344 0.000 1.241 24 L HN 0.221 nan 8.230 nan 0.000 0.522 25 V N 0.795 120.676 119.914 -0.056 0.000 2.255 25 V HA -0.251 3.870 4.120 0.001 0.000 0.247 25 V C 2.568 178.673 176.094 0.019 0.000 1.051 25 V CA 2.504 64.799 62.300 -0.008 0.000 1.018 25 V CB -0.955 30.868 31.823 -0.001 0.000 0.641 25 V HN 0.595 nan 8.190 nan 0.000 0.445 26 G N -0.434 108.370 108.800 0.008 0.000 2.421 26 G HA2 -0.319 3.642 3.960 0.001 0.000 0.216 26 G HA3 -0.319 3.642 3.960 0.001 0.000 0.216 26 G C 1.476 176.395 174.900 0.032 0.000 1.171 26 G CA 1.069 46.186 45.100 0.028 0.000 0.775 26 G HN 0.566 nan 8.290 nan 0.000 0.543 27 E N 0.727 120.922 120.200 -0.008 0.000 2.058 27 E HA -0.134 4.216 4.350 0.001 0.000 0.194 27 E C 2.351 178.975 176.600 0.040 0.000 0.997 27 E CA 1.144 57.545 56.400 0.002 0.000 0.801 27 E CB -0.444 29.210 29.700 -0.076 0.000 0.746 27 E HN 0.507 nan 8.360 nan 0.000 0.450 28 I N 0.010 120.605 120.570 0.042 0.000 2.252 28 I HA -0.214 3.957 4.170 0.001 0.000 0.245 28 I C 2.348 178.607 176.117 0.236 0.000 1.102 28 I CA 0.954 62.332 61.300 0.130 0.000 1.385 28 I CB -0.217 37.864 38.000 0.136 0.000 1.064 28 I HN 0.182 nan 8.210 nan 0.000 0.414 29 I N 0.793 121.496 120.570 0.222 0.000 2.226 29 I HA -0.298 3.872 4.170 0.001 0.000 0.245 29 I C 2.780 179.049 176.117 0.253 0.000 1.100 29 I CA 1.369 62.865 61.300 0.326 0.000 1.374 29 I CB -0.423 37.729 38.000 0.253 0.000 1.057 29 I HN 0.179 nan 8.210 nan 0.000 0.413 30 A N 0.673 123.576 122.820 0.138 0.000 1.940 30 A HA -0.217 4.104 4.320 0.001 0.000 0.219 30 A C 2.388 179.978 177.584 0.011 0.000 1.176 30 A CA 1.469 53.553 52.037 0.078 0.000 0.631 30 A CB -0.562 18.467 19.000 0.049 0.000 0.814 30 A HN 0.324 nan 8.150 nan 0.000 0.446 31 R N -1.897 118.571 120.500 -0.053 0.000 2.081 31 R HA -0.153 4.187 4.340 0.001 0.000 0.235 31 R C 1.927 178.024 176.300 -0.338 0.000 1.131 31 R CA 1.819 57.785 56.100 -0.222 0.000 0.960 31 R CB -0.449 29.646 30.300 -0.342 0.000 0.856 31 R HN 0.702 nan 8.270 nan 0.000 0.436 32 Y N 0.762 120.965 120.300 -0.162 0.000 2.314 32 Y HA -0.077 4.473 4.550 0.001 0.000 0.293 32 Y C 2.220 178.024 175.900 -0.160 0.000 1.129 32 Y CA 0.883 58.803 58.100 -0.300 0.000 1.201 32 Y CB -0.122 37.736 38.460 -1.003 0.000 0.999 32 Y HN 0.099 nan 8.280 nan 0.000 0.541 33 E N 0.455 120.717 120.200 0.104 0.000 2.031 33 E HA -0.214 4.136 4.350 0.001 0.000 0.193 33 E C 2.016 178.626 176.600 0.018 0.000 0.994 33 E CA 1.293 57.782 56.400 0.147 0.000 0.800 33 E CB -0.132 29.666 29.700 0.164 0.000 0.752 33 E HN 0.423 nan 8.360 nan 0.000 0.447 34 K N 0.769 121.149 120.400 -0.032 0.000 2.103 34 K HA -0.214 4.107 4.320 0.001 0.000 0.207 34 K C 2.139 178.655 176.600 -0.141 0.000 1.048 34 K CA 1.249 57.490 56.287 -0.077 0.000 0.930 34 K CB -0.098 32.354 32.500 -0.080 0.000 0.716 34 K HN -0.134 nan 8.250 nan 0.000 0.444 35 K N -0.312 119.968 120.400 -0.200 0.000 2.209 35 K HA -0.124 4.196 4.320 0.001 0.000 0.204 35 K C 1.049 177.376 176.600 -0.455 0.000 1.048 35 K CA 1.703 57.793 56.287 -0.329 0.000 0.940 35 K CB 0.112 32.382 32.500 -0.384 0.000 0.729 35 K HN 0.326 nan 8.250 nan 0.000 0.451 36 G N -1.946 106.645 108.800 -0.347 0.000 2.205 36 G HA2 -0.149 3.812 3.960 0.001 0.000 0.180 36 G HA3 -0.149 3.812 3.960 0.001 0.000 0.180 36 G C -0.260 174.545 174.900 -0.157 0.000 1.004 36 G CA -0.214 44.705 45.100 -0.302 0.000 0.670 36 G HN 0.103 nan 8.290 nan 0.000 0.496 37 F N 1.042 121.053 119.950 0.102 0.000 2.399 37 F HA 0.605 5.133 4.527 0.001 0.000 0.342 37 F C 0.852 176.881 175.800 0.381 0.000 1.106 37 F CA -1.026 57.104 58.000 0.217 0.000 1.196 37 F CB 1.559 40.639 39.000 0.134 0.000 1.163 37 F HN -0.062 nan 8.300 nan 0.000 0.547 38 V N 4.743 124.999 119.914 0.571 0.000 2.394 38 V HA 0.203 4.324 4.120 0.001 0.000 0.282 38 V C -0.292 175.881 176.094 0.132 0.000 1.031 38 V CA -0.905 61.597 62.300 0.336 0.000 0.881 38 V CB 1.450 33.389 31.823 0.193 0.000 0.982 38 V HN 0.481 nan 8.190 nan 0.000 0.451 39 L N 7.042 128.178 121.223 -0.144 0.000 2.433 39 L HA 0.225 4.565 4.340 0.001 0.000 0.275 39 L C 0.813 177.477 176.870 -0.344 0.000 1.128 39 L CA 0.657 55.106 54.840 -0.650 0.000 0.875 39 L CB 1.198 42.910 42.059 -0.578 0.000 1.171 39 L HN 0.624 nan 8.230 nan 0.000 0.463 40 V N 2.267 121.964 119.914 -0.362 0.000 3.319 40 V HA 0.757 4.878 4.120 0.001 0.000 0.317 40 V C 0.451 176.338 176.094 -0.346 0.000 1.411 40 V CA 0.432 62.579 62.300 -0.255 0.000 1.112 40 V CB -0.126 31.593 31.823 -0.173 0.000 1.031 40 V HN 0.847 nan 8.190 nan 0.000 0.448 41 G N 0.479 108.996 108.800 -0.471 0.000 2.716 41 G HA2 0.606 4.566 3.960 0.001 0.000 0.299 41 G HA3 0.606 4.566 3.960 0.001 0.000 0.299 41 G C -2.178 172.444 174.900 -0.464 0.000 1.450 41 G CA -0.349 44.358 45.100 -0.654 0.000 0.968 41 G HN 0.729 nan 8.290 nan 0.000 0.566 42 L N 1.228 122.402 121.223 -0.083 0.000 2.592 42 L HA 0.908 5.248 4.340 0.001 0.000 0.258 42 L C -1.219 175.818 176.870 0.278 0.000 0.926 42 L CA -0.606 54.314 54.840 0.134 0.000 0.885 42 L CB 2.085 44.128 42.059 -0.027 0.000 1.380 42 L HN 0.986 nan 8.230 nan 0.000 0.415 43 K N 3.255 123.809 120.400 0.256 0.000 2.653 43 K HA 0.408 4.729 4.320 0.001 0.000 0.274 43 K C -2.096 174.555 176.600 0.085 0.000 0.974 43 K CA -0.917 55.460 56.287 0.151 0.000 0.868 43 K CB 1.415 34.008 32.500 0.155 0.000 1.408 43 K HN 0.695 nan 8.250 nan 0.000 0.397 44 Q N 2.926 122.758 119.800 0.053 0.000 2.215 44 Q HA 0.784 5.125 4.340 0.001 0.000 0.256 44 Q C -1.089 174.930 176.000 0.030 0.000 0.972 44 Q CA -0.869 54.956 55.803 0.036 0.000 0.889 44 Q CB 1.294 30.046 28.738 0.023 0.000 1.281 44 Q HN 0.696 nan 8.270 nan 0.000 0.456 45 L N -1.562 119.682 121.223 0.034 0.000 3.020 45 L HA 0.580 4.921 4.340 0.001 0.000 0.273 45 L C -1.579 175.304 176.870 0.022 0.000 1.018 45 L CA -1.243 53.611 54.840 0.023 0.000 0.950 45 L CB 1.433 43.505 42.059 0.023 0.000 1.510 45 L HN 0.326 nan 8.230 nan 0.000 0.404 46 V N 1.171 121.083 119.914 -0.003 0.000 2.257 46 V HA 0.402 4.523 4.120 0.001 0.000 0.269 46 V C -2.049 174.028 176.094 -0.028 0.000 1.040 46 V CA -1.238 61.053 62.300 -0.015 0.000 0.813 46 V CB 0.457 32.265 31.823 -0.026 0.000 1.065 46 V HN 0.645 nan 8.190 nan 0.000 0.457 47 P HA 0.042 nan 4.420 nan 0.000 0.266 47 P C 0.458 177.701 177.300 -0.094 0.000 1.180 47 P CA 0.479 63.533 63.100 -0.076 0.000 0.765 47 P CB 0.275 31.980 31.700 0.009 0.000 0.806 48 T N -1.043 113.423 114.554 -0.147 0.000 2.874 48 T HA 0.245 4.595 4.350 0.001 0.000 0.281 48 T C 1.135 175.779 174.700 -0.093 0.000 0.994 48 T CA -0.704 61.330 62.100 -0.111 0.000 1.015 48 T CB 1.106 69.898 68.868 -0.126 0.000 1.028 48 T HN 0.288 nan 8.240 nan 0.000 0.523 49 K N 0.292 120.657 120.400 -0.058 0.000 2.097 49 K HA -0.156 4.164 4.320 0.001 0.000 0.206 49 K C 1.641 178.225 176.600 -0.026 0.000 1.049 49 K CA 1.690 57.958 56.287 -0.032 0.000 0.933 49 K CB -0.196 32.293 32.500 -0.018 0.000 0.717 49 K HN 0.627 nan 8.250 nan 0.000 0.442 50 D N 0.744 121.112 120.400 -0.052 0.000 2.097 50 D HA -0.186 4.455 4.640 0.001 0.000 0.195 50 D C 1.910 178.151 176.300 -0.098 0.000 0.989 50 D CA 0.925 54.890 54.000 -0.058 0.000 0.827 50 D CB -0.156 40.595 40.800 -0.082 0.000 0.966 50 D HN 0.122 nan 8.370 nan 0.000 0.456 51 L N 1.444 122.551 121.223 -0.194 0.000 1.970 51 L HA -0.135 4.205 4.340 0.001 0.000 0.212 51 L C 2.317 179.064 176.870 -0.205 0.000 1.071 51 L CA 2.007 56.633 54.840 -0.357 0.000 0.751 51 L CB -1.217 40.475 42.059 -0.611 0.000 0.889 51 L HN -0.031 nan 8.230 nan 0.000 0.432 52 A N -0.723 122.047 122.820 -0.083 0.000 1.859 52 A HA -0.287 4.034 4.320 0.001 0.000 0.217 52 A C 2.175 179.906 177.584 0.245 0.000 1.198 52 A CA 2.148 54.263 52.037 0.130 0.000 0.629 52 A CB -0.854 18.215 19.000 0.114 0.000 0.830 52 A HN 0.629 nan 8.150 nan 0.000 0.446 53 E N -0.809 119.495 120.200 0.173 0.000 2.110 53 E HA -0.140 4.211 4.350 0.001 0.000 0.193 53 E C 2.304 179.077 176.600 0.288 0.000 0.988 53 E CA 1.157 57.748 56.400 0.318 0.000 0.804 53 E CB -0.158 29.716 29.700 0.289 0.000 0.745 53 E HN 0.601 nan 8.360 nan 0.000 0.458 54 S N -0.087 115.690 115.700 0.130 0.000 2.357 54 S HA -0.209 4.261 4.470 0.001 0.000 0.221 54 S C 1.976 176.615 174.600 0.065 0.000 1.031 54 S CA 1.441 59.675 58.200 0.057 0.000 0.982 54 S CB -0.222 62.955 63.200 -0.039 0.000 0.853 54 S HN 0.385 nan 8.310 nan 0.000 0.458 55 H N -0.199 118.848 119.070 -0.037 0.000 2.289 55 H HA -0.081 4.475 4.556 0.001 0.000 0.296 55 H C 0.432 175.715 175.328 -0.074 0.000 1.091 55 H CA 2.206 58.206 56.048 -0.080 0.000 1.274 55 H CB -0.406 29.311 29.762 -0.075 0.000 1.364 55 H HN 0.504 nan 8.280 nan 0.000 0.490 56 Y N 0.039 120.434 120.300 0.158 0.000 2.881 56 Y HA 0.376 4.926 4.550 0.001 0.000 0.369 56 Y C 1.519 177.551 175.900 0.220 0.000 1.066 56 Y CA 0.229 58.454 58.100 0.208 0.000 1.616 56 Y CB -0.409 38.293 38.460 0.403 0.000 1.436 56 Y HN 0.380 nan 8.280 nan 0.000 0.505 57 A N -0.062 122.861 122.820 0.171 0.000 2.239 57 A HA -0.109 4.212 4.320 0.001 0.000 0.209 57 A C 1.917 179.488 177.584 -0.022 0.000 1.171 57 A CA 1.003 53.085 52.037 0.074 0.000 0.768 57 A CB -0.429 18.583 19.000 0.020 0.000 0.790 57 A HN 0.688 nan 8.150 nan 0.000 0.478 58 E N -1.367 118.795 120.200 -0.064 0.000 2.472 58 E HA -0.014 4.336 4.350 0.001 0.000 0.196 58 E C -0.078 176.351 176.600 -0.285 0.000 1.033 58 E CA 0.075 56.354 56.400 -0.202 0.000 0.886 58 E CB -0.144 29.389 29.700 -0.277 0.000 0.944 58 E HN 0.622 nan 8.360 nan 0.000 0.492 59 H N 1.667 120.794 119.070 0.095 0.000 2.505 59 H HA 0.189 4.746 4.556 0.001 0.000 0.260 59 H C 0.543 175.750 175.328 -0.202 0.000 1.232 59 H CA -0.093 55.974 56.048 0.030 0.000 0.991 59 H CB 0.658 30.548 29.762 0.213 0.000 1.729 59 H HN 0.297 nan 8.280 nan 0.000 0.561 60 K N 0.337 120.569 120.400 -0.280 0.000 1.991 60 K HA -0.073 4.247 4.320 0.001 0.000 0.207 60 K C 1.245 177.521 176.600 -0.540 0.000 1.045 60 K CA 1.052 56.927 56.287 -0.687 0.000 0.937 60 K CB 0.178 32.413 32.500 -0.441 0.000 0.720 60 K HN 0.108 nan 8.250 nan 0.000 0.438 61 E N 0.857 120.889 120.200 -0.280 0.000 2.106 61 E HA -0.024 4.326 4.350 0.001 0.000 0.192 61 E C 0.267 176.760 176.600 -0.178 0.000 0.984 61 E CA 0.342 56.629 56.400 -0.188 0.000 0.806 61 E CB 0.056 29.689 29.700 -0.111 0.000 0.750 61 E HN 0.111 nan 8.360 nan 0.000 0.458 62 R N 1.687 122.068 120.500 -0.199 0.000 2.587 62 R HA -0.064 4.276 4.340 0.001 0.000 0.268 62 R C -1.565 174.492 176.300 -0.405 0.000 0.978 62 R CA -0.566 55.343 56.100 -0.319 0.000 1.097 62 R CB -0.436 29.539 30.300 -0.541 0.000 0.917 62 R HN 0.169 nan 8.270 nan 0.000 0.414 63 P HA -0.199 nan 4.420 nan 0.000 0.205 63 P C 1.274 178.476 177.300 -0.164 0.000 1.193 63 P CA 1.500 64.518 63.100 -0.138 0.000 0.929 63 P CB -0.462 31.235 31.700 -0.004 0.000 0.772 64 F N -0.699 119.278 119.950 0.045 0.000 2.269 64 F HA -0.244 4.283 4.527 0.001 0.000 0.300 64 F C 2.051 177.856 175.800 0.010 0.000 1.035 64 F CA 0.643 58.644 58.000 0.001 0.000 1.373 64 F CB -2.446 36.521 39.000 -0.055 0.000 1.094 64 F HN -0.150 nan 8.300 nan 0.000 0.535 65 F N 2.229 121.894 119.950 -0.475 0.000 2.111 65 F HA -0.143 4.384 4.527 0.001 0.000 0.300 65 F C 2.312 178.096 175.800 -0.027 0.000 1.088 65 F CA 1.719 59.584 58.000 -0.224 0.000 1.243 65 F CB -1.045 37.807 39.000 -0.247 0.000 0.996 65 F HN 0.084 nan 8.300 nan 0.000 0.483 66 G N -0.502 108.206 108.800 -0.154 0.000 2.484 66 G HA2 -0.186 3.775 3.960 0.001 0.000 0.215 66 G HA3 -0.186 3.775 3.960 0.001 0.000 0.215 66 G C 1.945 176.751 174.900 -0.157 0.000 1.219 66 G CA 0.721 45.700 45.100 -0.201 0.000 0.791 66 G HN 0.659 nan 8.290 nan 0.000 0.550 67 G N 0.585 109.362 108.800 -0.038 0.000 2.442 67 G HA2 -0.144 3.817 3.960 0.001 0.000 0.219 67 G HA3 -0.144 3.817 3.960 0.001 0.000 0.219 67 G C 1.728 176.642 174.900 0.024 0.000 1.141 67 G CA 1.201 46.306 45.100 0.008 0.000 0.763 67 G HN 0.403 nan 8.290 nan 0.000 0.554 68 L N 0.932 122.151 121.223 -0.006 0.000 1.943 68 L HA -0.037 4.303 4.340 0.001 0.000 0.215 68 L C 2.952 179.790 176.870 -0.053 0.000 1.074 68 L CA 1.711 56.528 54.840 -0.039 0.000 0.759 68 L CB -1.062 40.942 42.059 -0.092 0.000 0.888 68 L HN 0.083 nan 8.230 nan 0.000 0.433 69 V N -0.559 119.218 119.914 -0.230 0.000 2.317 69 V HA -0.358 3.762 4.120 0.001 0.000 0.251 69 V C 2.858 178.922 176.094 -0.051 0.000 1.065 69 V CA 2.153 64.352 62.300 -0.169 0.000 1.049 69 V CB -0.924 30.580 31.823 -0.532 0.000 0.651 69 V HN 0.699 nan 8.190 nan 0.000 0.450 70 S N -1.371 114.293 115.700 -0.060 0.000 2.406 70 S HA -0.141 4.329 4.470 0.001 0.000 0.228 70 S C 1.810 176.466 174.600 0.092 0.000 1.020 70 S CA 1.359 59.564 58.200 0.009 0.000 0.965 70 S CB -0.353 62.851 63.200 0.006 0.000 0.798 70 S HN 0.582 nan 8.310 nan 0.000 0.488 71 F N 2.146 122.088 119.950 -0.014 0.000 2.128 71 F HA 0.151 4.678 4.527 0.001 0.000 0.295 71 F C 1.831 177.659 175.800 0.047 0.000 1.100 71 F CA 1.134 59.142 58.000 0.013 0.000 1.260 71 F CB -0.651 38.354 39.000 0.009 0.000 1.009 71 F HN 0.252 nan 8.300 nan 0.000 0.476 72 I N 0.214 120.776 120.570 -0.014 0.000 2.530 72 I HA -0.264 3.906 4.170 0.001 0.000 0.257 72 I C 1.703 177.784 176.117 -0.058 0.000 1.179 72 I CA 1.984 63.266 61.300 -0.031 0.000 1.440 72 I CB -0.346 37.806 38.000 0.253 0.000 1.087 72 I HN 0.408 nan 8.210 nan 0.000 0.440 73 T N -3.268 111.257 114.554 -0.048 0.000 3.069 73 T HA 0.084 4.434 4.350 0.001 0.000 0.252 73 T C 1.678 176.333 174.700 -0.076 0.000 1.053 73 T CA 0.387 62.460 62.100 -0.046 0.000 0.964 73 T CB -0.254 68.599 68.868 -0.025 0.000 1.005 73 T HN 0.436 nan 8.240 nan 0.000 0.532 74 S N 0.310 115.927 115.700 -0.138 0.000 2.561 74 S HA 0.485 4.955 4.470 0.001 0.000 0.225 74 S C 1.062 175.587 174.600 -0.125 0.000 0.977 74 S CA 0.176 58.306 58.200 -0.117 0.000 0.926 74 S CB -0.323 62.817 63.200 -0.099 0.000 0.769 74 S HN 0.988 nan 8.310 nan 0.000 0.533 75 G N 0.834 109.542 108.800 -0.153 0.000 2.349 75 G HA2 0.452 4.412 3.960 0.001 0.000 0.294 75 G HA3 0.452 4.412 3.960 0.001 0.000 0.294 75 G C -3.481 171.364 174.900 -0.092 0.000 1.380 75 G CA -0.971 44.065 45.100 -0.106 0.000 0.811 75 G HN 0.034 nan 8.290 nan 0.000 0.519 76 P HA 0.271 nan 4.420 nan 0.000 0.261 76 P C -0.492 176.786 177.300 -0.036 0.000 1.173 76 P CA 0.241 63.321 63.100 -0.033 0.000 0.760 76 P CB 1.187 32.874 31.700 -0.022 0.000 0.783 77 V N 4.767 124.678 119.914 -0.005 0.000 2.531 77 V HA 0.163 4.284 4.120 0.001 0.000 0.301 77 V C 0.182 176.278 176.094 0.003 0.000 1.034 77 V CA -0.790 61.509 62.300 -0.002 0.000 0.865 77 V CB 2.500 34.353 31.823 0.049 0.000 0.995 77 V HN 0.233 nan 8.190 nan 0.000 0.424 78 V N 5.039 124.937 119.914 -0.027 0.000 2.334 78 V HA 0.633 4.754 4.120 0.001 0.000 0.267 78 V C 0.641 176.693 176.094 -0.071 0.000 1.040 78 V CA -0.269 62.020 62.300 -0.019 0.000 0.866 78 V CB 1.143 32.962 31.823 -0.008 0.000 1.019 78 V HN 0.968 nan 8.190 nan 0.000 0.468 79 A N 7.336 130.134 122.820 -0.036 0.000 2.293 79 A HA 1.018 5.338 4.320 0.001 0.000 0.302 79 A C -0.257 177.439 177.584 0.186 0.000 1.119 79 A CA -0.482 51.514 52.037 -0.068 0.000 0.823 79 A CB 0.957 19.952 19.000 -0.008 0.000 1.097 79 A HN 1.028 nan 8.150 nan 0.000 0.491 80 M N 0.533 120.192 119.600 0.099 0.000 2.643 80 M HA 0.638 5.118 4.480 0.001 0.000 0.276 80 M C -1.657 174.549 176.300 -0.158 0.000 1.200 80 M CA -0.808 54.496 55.300 0.008 0.000 0.863 80 M CB 1.745 34.246 32.600 -0.165 0.000 1.711 80 M HN 0.792 nan 8.290 nan 0.000 0.492 81 V N 2.006 121.701 119.914 -0.366 0.000 2.483 81 V HA 0.728 4.848 4.120 0.001 0.000 0.297 81 V C -2.063 173.815 176.094 -0.359 0.000 1.027 81 V CA -0.260 61.879 62.300 -0.268 0.000 0.855 81 V CB 1.756 33.410 31.823 -0.283 0.000 0.995 81 V HN 0.777 nan 8.190 nan 0.000 0.424 82 F N 4.449 124.268 119.950 -0.218 0.000 2.480 82 F HA 0.629 5.156 4.527 0.001 0.000 0.329 82 F C 0.285 175.985 175.800 -0.167 0.000 1.091 82 F CA -0.302 57.589 58.000 -0.183 0.000 0.972 82 F CB 1.964 40.806 39.000 -0.264 0.000 1.150 82 F HN 0.595 nan 8.300 nan 0.000 0.467 83 E N 1.741 122.031 120.200 0.149 0.000 2.199 83 E HA 0.723 5.073 4.350 0.001 0.000 0.269 83 E C -0.642 176.114 176.600 0.260 0.000 0.899 83 E CA -0.608 55.854 56.400 0.102 0.000 0.772 83 E CB 1.852 31.588 29.700 0.061 0.000 1.155 83 E HN 0.841 nan 8.360 nan 0.000 0.408 84 G N 2.756 111.691 108.800 0.225 0.000 2.349 84 G HA2 0.104 4.064 3.960 0.001 0.000 0.294 84 G HA3 0.104 4.064 3.960 0.001 0.000 0.294 84 G C -1.567 173.554 174.900 0.368 0.000 1.380 84 G CA -0.996 44.411 45.100 0.513 0.000 0.811 84 G HN 0.478 nan 8.290 nan 0.000 0.519 85 K N 0.172 120.875 120.400 0.505 0.000 2.378 85 K HA 0.460 4.781 4.320 0.001 0.000 0.288 85 K C 1.118 177.911 176.600 0.321 0.000 1.057 85 K CA 0.813 57.301 56.287 0.336 0.000 0.971 85 K CB 0.086 32.842 32.500 0.427 0.000 0.975 85 K HN 1.997 nan 8.250 nan 0.000 0.475 86 G N 3.096 112.002 108.800 0.177 0.000 2.249 86 G HA2 -0.269 3.691 3.960 0.001 0.000 0.273 86 G HA3 -0.269 3.691 3.960 0.001 0.000 0.273 86 G C 0.526 175.488 174.900 0.104 0.000 1.036 86 G CA 0.333 45.510 45.100 0.129 0.000 0.824 86 G HN 0.600 nan 8.290 nan 0.000 0.504 87 V N -0.700 119.199 119.914 -0.025 0.000 2.594 87 V HA -0.148 3.972 4.120 0.001 0.000 0.253 87 V C 2.650 178.570 176.094 -0.289 0.000 1.069 87 V CA 2.678 64.707 62.300 -0.451 0.000 1.082 87 V CB -0.071 31.299 31.823 -0.756 0.000 0.680 87 V HN 0.429 nan 8.190 nan 0.000 0.469 88 V N 0.542 120.380 119.914 -0.126 0.000 2.244 88 V HA -0.175 3.945 4.120 0.001 0.000 0.244 88 V C 2.830 178.900 176.094 -0.039 0.000 1.042 88 V CA 2.209 64.462 62.300 -0.079 0.000 1.006 88 V CB -1.246 30.561 31.823 -0.027 0.000 0.641 88 V HN 0.632 nan 8.190 nan 0.000 0.446 89 A N -0.789 122.031 122.820 -0.001 0.000 1.898 89 A HA -0.225 4.096 4.320 0.001 0.000 0.216 89 A C 2.557 180.169 177.584 0.046 0.000 1.181 89 A CA 2.186 54.238 52.037 0.025 0.000 0.620 89 A CB -0.855 18.168 19.000 0.038 0.000 0.819 89 A HN 0.473 nan 8.150 nan 0.000 0.442 90 S N -0.263 115.485 115.700 0.079 0.000 2.359 90 S HA -0.114 4.356 4.470 0.001 0.000 0.224 90 S C 2.190 176.882 174.600 0.154 0.000 1.035 90 S CA 1.770 60.063 58.200 0.155 0.000 1.018 90 S CB -0.511 62.900 63.200 0.352 0.000 0.876 90 S HN 0.855 nan 8.310 nan 0.000 0.448 91 A N 1.801 124.683 122.820 0.103 0.000 1.933 91 A HA -0.068 4.252 4.320 0.001 0.000 0.218 91 A C 2.278 179.931 177.584 0.116 0.000 1.175 91 A CA 1.249 53.393 52.037 0.179 0.000 0.628 91 A CB -0.544 18.427 19.000 -0.049 0.000 0.814 91 A HN 0.587 nan 8.150 nan 0.000 0.444 92 R N -1.277 119.247 120.500 0.039 0.000 2.092 92 R HA -0.055 4.285 4.340 0.001 0.000 0.231 92 R C 2.090 178.413 176.300 0.038 0.000 1.119 92 R CA 1.244 57.358 56.100 0.023 0.000 0.970 92 R CB -0.666 29.638 30.300 0.007 0.000 0.864 92 R HN 0.498 nan 8.270 nan 0.000 0.440 93 L N 1.094 122.343 121.223 0.043 0.000 1.994 93 L HA -0.133 4.207 4.340 0.001 0.000 0.208 93 L C 2.239 179.122 176.870 0.022 0.000 1.071 93 L CA 1.739 56.597 54.840 0.031 0.000 0.745 93 L CB -0.298 41.783 42.059 0.037 0.000 0.892 93 L HN 0.100 nan 8.230 nan 0.000 0.431 94 M N -1.435 118.186 119.600 0.035 0.000 2.446 94 M HA -0.193 4.287 4.480 0.001 0.000 0.263 94 M C 2.059 178.361 176.300 0.005 0.000 1.066 94 M CA 1.494 56.784 55.300 -0.016 0.000 1.087 94 M CB -0.287 32.264 32.600 -0.082 0.000 1.406 94 M HN 0.303 nan 8.290 nan 0.000 0.459 95 I N -0.794 119.809 120.570 0.056 0.000 2.400 95 I HA 0.010 4.180 4.170 0.001 0.000 0.248 95 I C 1.547 177.684 176.117 0.034 0.000 1.109 95 I CA 1.008 62.347 61.300 0.065 0.000 1.425 95 I CB -0.074 37.966 38.000 0.068 0.000 1.094 95 I HN 0.495 nan 8.210 nan 0.000 0.425 96 G N 0.296 109.108 108.800 0.020 0.000 2.541 96 G HA2 -0.105 3.856 3.960 0.001 0.000 0.208 96 G HA3 -0.105 3.856 3.960 0.001 0.000 0.208 96 G C -0.578 174.330 174.900 0.013 0.000 1.191 96 G CA -0.222 44.882 45.100 0.008 0.000 1.217 96 G HN 0.383 nan 8.290 nan 0.000 0.566 97 V N -2.951 116.970 119.914 0.011 0.000 3.130 97 V HA 0.806 4.926 4.120 0.001 0.000 0.310 97 V C 1.422 177.524 176.094 0.012 0.000 1.158 97 V CA 0.653 62.961 62.300 0.013 0.000 1.029 97 V CB 0.804 32.630 31.823 0.006 0.000 1.057 97 V HN 1.244 nan 8.190 nan 0.000 0.436 98 T N 0.782 115.342 114.554 0.011 0.000 2.653 98 T HA -0.260 4.090 4.350 0.001 0.000 0.267 98 T C 0.880 175.568 174.700 -0.019 0.000 1.037 98 T CA 2.649 64.747 62.100 -0.003 0.000 1.159 98 T CB -0.516 68.340 68.868 -0.021 0.000 0.859 98 T HN 0.864 nan 8.240 nan 0.000 0.449 99 N N 1.352 120.040 118.700 -0.020 0.000 2.408 99 N HA 0.094 4.835 4.740 0.001 0.000 0.257 99 N C -2.296 173.207 175.510 -0.012 0.000 1.064 99 N CA -1.859 51.177 53.050 -0.024 0.000 0.952 99 N CB 1.719 40.192 38.487 -0.024 0.000 1.093 99 N HN -0.035 nan 8.380 nan 0.000 0.490 100 P HA -0.095 nan 4.420 nan 0.000 0.218 100 P C 1.000 178.294 177.300 -0.010 0.000 1.149 100 P CA 0.917 64.017 63.100 -0.000 0.000 0.817 100 P CB 0.301 32.007 31.700 0.011 0.000 0.785 101 L N -1.470 119.745 121.223 -0.014 0.000 2.217 101 L HA -0.035 4.305 4.340 0.001 0.000 0.211 101 L C 2.059 178.918 176.870 -0.018 0.000 1.107 101 L CA 1.124 55.954 54.840 -0.017 0.000 0.783 101 L CB -0.751 41.299 42.059 -0.016 0.000 0.919 101 L HN -0.059 nan 8.230 nan 0.000 0.442 102 A N -1.329 121.482 122.820 -0.016 0.000 2.345 102 A HA 0.185 4.505 4.320 0.001 0.000 0.225 102 A C 0.869 178.443 177.584 -0.016 0.000 1.243 102 A CA -0.103 51.925 52.037 -0.015 0.000 0.875 102 A CB -0.022 18.971 19.000 -0.012 0.000 0.929 102 A HN 0.206 nan 8.150 nan 0.000 0.502 103 S N 1.173 116.862 115.700 -0.019 0.000 2.489 103 S HA 0.542 5.012 4.470 0.001 0.000 0.277 103 S C 0.498 175.077 174.600 -0.036 0.000 1.230 103 S CA -0.233 57.954 58.200 -0.022 0.000 1.053 103 S CB 1.162 64.351 63.200 -0.018 0.000 0.955 103 S HN 0.640 nan 8.310 nan 0.000 0.488 104 A N 5.204 128.002 122.820 -0.037 0.000 2.462 104 A HA 0.415 4.735 4.320 0.001 0.000 0.243 104 A C -2.409 175.134 177.584 -0.069 0.000 1.076 104 A CA -1.204 50.805 52.037 -0.046 0.000 0.773 104 A CB -0.551 18.427 19.000 -0.038 0.000 1.010 104 A HN 0.478 nan 8.150 nan 0.000 0.493 105 P HA 0.241 nan 4.420 nan 0.000 0.264 105 P C 1.118 178.354 177.300 -0.106 0.000 1.183 105 P CA 1.921 64.960 63.100 -0.101 0.000 0.763 105 P CB 0.670 32.321 31.700 -0.081 0.000 0.807 106 G N 1.679 110.392 108.800 -0.145 0.000 2.313 106 G HA2 -0.227 3.734 3.960 0.001 0.000 0.215 106 G HA3 -0.227 3.734 3.960 0.001 0.000 0.215 106 G C 0.425 175.241 174.900 -0.141 0.000 1.023 106 G CA 0.192 45.211 45.100 -0.135 0.000 0.626 106 G HN 0.798 nan 8.290 nan 0.000 0.503 107 S N 0.458 116.084 115.700 -0.123 0.000 2.614 107 S HA 0.680 5.150 4.470 0.001 0.000 0.265 107 S C 1.628 176.162 174.600 -0.110 0.000 1.303 107 S CA -0.075 58.070 58.200 -0.092 0.000 1.000 107 S CB 1.381 64.549 63.200 -0.054 0.000 0.935 107 S HN 0.421 nan 8.310 nan 0.000 0.551 108 I N 0.974 121.534 120.570 -0.018 0.000 2.179 108 I HA -0.162 4.009 4.170 0.001 0.000 0.242 108 I C 2.934 179.130 176.117 0.131 0.000 1.088 108 I CA 1.270 62.638 61.300 0.114 0.000 1.357 108 I CB -0.371 37.747 38.000 0.197 0.000 1.051 108 I HN 0.691 nan 8.210 nan 0.000 0.409 109 R N 0.689 121.236 120.500 0.079 0.000 2.075 109 R HA -0.077 4.264 4.340 0.001 0.000 0.232 109 R C 2.446 178.748 176.300 0.003 0.000 1.126 109 R CA 1.388 57.530 56.100 0.070 0.000 0.963 109 R CB -0.732 29.598 30.300 0.050 0.000 0.858 109 R HN 0.442 nan 8.270 nan 0.000 0.435 110 G N 1.333 110.102 108.800 -0.052 0.000 2.418 110 G HA2 -0.253 3.708 3.960 0.001 0.000 0.217 110 G HA3 -0.253 3.708 3.960 0.001 0.000 0.217 110 G C 0.866 175.665 174.900 -0.168 0.000 1.158 110 G CA 0.970 46.015 45.100 -0.091 0.000 0.771 110 G HN 0.213 nan 8.290 nan 0.000 0.545 111 D N -0.202 119.998 120.400 -0.333 0.000 2.234 111 D HA 0.039 4.679 4.640 0.001 0.000 0.205 111 D C 1.530 177.469 176.300 -0.602 0.000 0.962 111 D CA 0.631 54.259 54.000 -0.620 0.000 0.855 111 D CB -0.040 40.054 40.800 -1.178 0.000 0.951 111 D HN 0.431 nan 8.370 nan 0.000 0.500 112 F N -0.489 119.459 119.950 -0.003 0.000 2.784 112 F HA 0.378 4.905 4.527 0.001 0.000 0.323 112 F C 1.344 177.147 175.800 0.005 0.000 1.085 112 F CA -0.425 57.576 58.000 0.003 0.000 1.196 112 F CB 0.475 39.480 39.000 0.010 0.000 1.053 112 F HN -0.201 nan 8.300 nan 0.000 0.578 113 G N -0.486 108.404 108.800 0.149 0.000 2.788 113 G HA2 0.560 4.520 3.960 0.001 0.000 0.293 113 G HA3 0.560 4.520 3.960 0.001 0.000 0.293 113 G C -0.242 174.683 174.900 0.041 0.000 1.305 113 G CA -0.338 44.818 45.100 0.093 0.000 1.005 113 G HN -0.177 nan 8.290 nan 0.000 0.496 114 V N -1.099 118.829 119.914 0.022 0.000 3.221 114 V HA 0.216 4.336 4.120 0.001 0.000 0.254 114 V C -0.310 175.775 176.094 -0.015 0.000 1.586 114 V CA 0.230 62.531 62.300 0.002 0.000 1.074 114 V CB 1.094 32.918 31.823 0.001 0.000 0.912 114 V HN 0.601 nan 8.190 nan 0.000 0.426 115 D N 0.554 120.941 120.400 -0.023 0.000 2.193 115 D HA 0.304 4.944 4.640 0.001 0.000 0.244 115 D C 0.881 177.145 176.300 -0.059 0.000 1.064 115 D CA 0.024 53.995 54.000 -0.049 0.000 0.845 115 D CB 2.652 43.411 40.800 -0.069 0.000 1.148 115 D HN -0.075 nan 8.370 nan 0.000 0.464 116 V N 3.733 123.602 119.914 -0.075 0.000 2.913 116 V HA -0.088 4.032 4.120 0.001 0.000 0.260 116 V C 2.150 178.166 176.094 -0.130 0.000 1.098 116 V CA 2.011 64.254 62.300 -0.095 0.000 1.121 116 V CB -0.090 31.662 31.823 -0.119 0.000 0.714 116 V HN 0.739 nan 8.190 nan 0.000 0.487 117 G N -0.297 108.416 108.800 -0.145 0.000 2.426 117 G HA2 -0.089 3.871 3.960 0.001 0.000 0.214 117 G HA3 -0.089 3.871 3.960 0.001 0.000 0.214 117 G C 1.180 175.950 174.900 -0.217 0.000 1.156 117 G CA -0.098 44.883 45.100 -0.198 0.000 0.802 117 G HN 0.390 nan 8.290 nan 0.000 0.534 118 R N 1.515 121.915 120.500 -0.166 0.000 3.335 118 R HA 0.108 4.448 4.340 0.001 0.000 0.337 118 R C -0.030 176.277 176.300 0.012 0.000 1.283 118 R CA -0.322 55.716 56.100 -0.103 0.000 1.246 118 R CB 0.050 30.276 30.300 -0.122 0.000 1.464 118 R HN 0.428 nan 8.270 nan 0.000 0.607 119 N N 0.940 119.662 118.700 0.035 0.000 2.410 119 N HA 0.004 4.745 4.740 0.001 0.000 0.231 119 N C 0.949 176.526 175.510 0.112 0.000 1.172 119 N CA -0.206 52.882 53.050 0.064 0.000 0.849 119 N CB -0.430 38.083 38.487 0.043 0.000 1.116 119 N HN 0.417 nan 8.380 nan 0.000 0.485 120 I N -2.159 118.490 120.570 0.132 0.000 4.043 120 I HA -0.410 3.760 4.170 0.001 0.000 0.120 120 I C 0.485 176.676 176.117 0.123 0.000 0.493 120 I CA 1.665 63.043 61.300 0.130 0.000 1.177 120 I CB -0.802 37.264 38.000 0.111 0.000 1.039 120 I HN 0.430 nan 8.210 nan 0.000 0.202 121 I N -1.288 119.359 120.570 0.130 0.000 2.994 121 I HA 0.513 4.683 4.170 0.001 0.000 0.306 121 I C -0.732 175.475 176.117 0.151 0.000 1.195 121 I CA -0.741 60.625 61.300 0.109 0.000 1.001 121 I CB 2.252 40.303 38.000 0.084 0.000 1.244 121 I HN 0.165 nan 8.210 nan 0.000 0.437 122 H N 3.766 122.858 119.070 0.035 0.000 2.637 122 H HA 0.800 5.356 4.556 0.001 0.000 0.363 122 H C -1.020 174.294 175.328 -0.022 0.000 1.131 122 H CA -0.353 55.747 56.048 0.086 0.000 1.183 122 H CB 2.128 32.001 29.762 0.186 0.000 1.637 122 H HN 0.710 nan 8.280 nan 0.000 0.531 123 G N 2.467 110.777 108.800 -0.816 0.000 2.701 123 G HA2 0.398 4.359 3.960 0.001 0.000 0.300 123 G HA3 0.398 4.359 3.960 0.001 0.000 0.300 123 G C -0.875 173.668 174.900 -0.594 0.000 1.410 123 G CA -0.723 44.048 45.100 -0.548 0.000 1.014 123 G HN 0.729 nan 8.290 nan 0.000 0.509 124 S N 0.103 115.692 115.700 -0.185 0.000 2.555 124 S HA 0.042 4.513 4.470 0.001 0.000 0.264 124 S C 1.046 175.638 174.600 -0.015 0.000 1.378 124 S CA 0.827 59.060 58.200 0.056 0.000 0.996 124 S CB 0.686 63.971 63.200 0.141 0.000 0.869 124 S HN 0.866 nan 8.310 nan 0.000 0.546 125 D N -1.494 118.939 120.400 0.054 0.000 2.500 125 D HA 0.132 4.772 4.640 0.001 0.000 0.217 125 D C 0.114 176.439 176.300 0.042 0.000 1.159 125 D CA 0.093 54.119 54.000 0.043 0.000 0.828 125 D CB 0.174 41.019 40.800 0.075 0.000 1.039 125 D HN 0.425 nan 8.370 nan 0.000 0.512 126 S N -1.661 114.067 115.700 0.045 0.000 2.636 126 S HA 0.283 4.754 4.470 0.001 0.000 0.268 126 S C 0.524 175.148 174.600 0.039 0.000 1.159 126 S CA -0.319 57.904 58.200 0.037 0.000 0.815 126 S CB 1.269 64.492 63.200 0.038 0.000 1.130 126 S HN -0.216 nan 8.310 nan 0.000 0.471 127 V N 1.162 121.095 119.914 0.031 0.000 2.453 127 V HA -0.045 4.076 4.120 0.001 0.000 0.247 127 V C 2.673 178.789 176.094 0.036 0.000 1.048 127 V CA 2.371 64.689 62.300 0.030 0.000 1.049 127 V CB -0.984 30.853 31.823 0.023 0.000 0.672 127 V HN 0.987 nan 8.190 nan 0.000 0.457 128 E N 0.953 121.173 120.200 0.033 0.000 2.028 128 E HA -0.206 4.144 4.350 0.001 0.000 0.191 128 E C 2.352 178.977 176.600 0.041 0.000 0.988 128 E CA 1.638 58.057 56.400 0.031 0.000 0.799 128 E CB -0.170 29.544 29.700 0.023 0.000 0.755 128 E HN 0.704 nan 8.360 nan 0.000 0.447 129 S N 0.431 116.160 115.700 0.050 0.000 2.399 129 S HA -0.093 4.377 4.470 0.001 0.000 0.231 129 S C 2.180 176.842 174.600 0.104 0.000 1.022 129 S CA 0.898 59.137 58.200 0.066 0.000 0.983 129 S CB -0.327 62.920 63.200 0.078 0.000 0.803 129 S HN 0.393 nan 8.310 nan 0.000 0.480 130 A N 3.417 126.300 122.820 0.105 0.000 1.858 130 A HA -0.134 4.186 4.320 0.001 0.000 0.216 130 A C 2.176 179.832 177.584 0.121 0.000 1.190 130 A CA 1.725 53.844 52.037 0.136 0.000 0.617 130 A CB -0.965 18.088 19.000 0.088 0.000 0.827 130 A HN 0.578 nan 8.150 nan 0.000 0.443 131 N N -0.362 118.385 118.700 0.078 0.000 2.166 131 N HA -0.178 4.563 4.740 0.001 0.000 0.186 131 N C 1.854 177.400 175.510 0.061 0.000 1.019 131 N CA 1.518 54.606 53.050 0.064 0.000 0.856 131 N CB -0.553 37.959 38.487 0.041 0.000 0.993 131 N HN 0.678 nan 8.380 nan 0.000 0.426 132 R N 1.364 121.895 120.500 0.052 0.000 2.073 132 R HA -0.070 4.270 4.340 0.001 0.000 0.234 132 R C 1.734 178.060 176.300 0.042 0.000 1.134 132 R CA 1.390 57.511 56.100 0.035 0.000 0.952 132 R CB -0.095 30.218 30.300 0.022 0.000 0.850 132 R HN 0.204 nan 8.270 nan 0.000 0.433 133 E N 0.296 120.535 120.200 0.065 0.000 2.051 133 E HA -0.155 4.196 4.350 0.001 0.000 0.192 133 E C 2.048 178.638 176.600 -0.016 0.000 0.991 133 E CA 1.662 58.086 56.400 0.039 0.000 0.799 133 E CB -0.055 29.696 29.700 0.084 0.000 0.748 133 E HN 0.401 nan 8.360 nan 0.000 0.449 134 I N 0.670 121.296 120.570 0.093 0.000 2.226 134 I HA -0.266 3.905 4.170 0.001 0.000 0.245 134 I C 2.448 178.683 176.117 0.196 0.000 1.100 134 I CA 0.896 62.325 61.300 0.215 0.000 1.374 134 I CB -0.312 37.815 38.000 0.211 0.000 1.057 134 I HN 0.117 nan 8.210 nan 0.000 0.413 135 A N 0.617 123.502 122.820 0.108 0.000 1.978 135 A HA -0.223 4.097 4.320 0.001 0.000 0.220 135 A C 2.245 179.851 177.584 0.037 0.000 1.170 135 A CA 1.650 53.730 52.037 0.071 0.000 0.636 135 A CB -0.654 18.369 19.000 0.038 0.000 0.810 135 A HN 0.417 nan 8.150 nan 0.000 0.448 136 L N -2.441 118.787 121.223 0.008 0.000 2.131 136 L HA 0.071 4.411 4.340 0.001 0.000 0.206 136 L C 1.907 178.635 176.870 -0.237 0.000 1.087 136 L CA 1.569 56.341 54.840 -0.114 0.000 0.767 136 L CB -0.505 41.469 42.059 -0.141 0.000 0.917 136 L HN 0.531 nan 8.230 nan 0.000 0.441 137 W N -1.470 119.661 121.300 -0.281 0.000 2.704 137 W HA 0.201 4.862 4.660 0.001 0.000 0.266 137 W C 0.289 176.518 176.519 -0.484 0.000 1.266 137 W CA -0.088 57.007 57.345 -0.417 0.000 1.377 137 W CB -0.037 29.071 29.460 -0.587 0.000 1.082 137 W HN -0.141 nan 8.180 nan 0.000 0.608 138 F N 1.142 121.174 119.950 0.136 0.000 2.532 138 F HA 0.374 4.901 4.527 0.001 0.000 0.321 138 F C 0.392 176.214 175.800 0.037 0.000 1.089 138 F CA -1.461 56.594 58.000 0.092 0.000 0.926 138 F CB 1.016 40.078 39.000 0.105 0.000 1.168 138 F HN -0.588 nan 8.300 nan 0.000 0.459 139 K N 2.788 123.313 120.400 0.208 0.000 2.154 139 K HA 0.271 4.592 4.320 0.001 0.000 0.264 139 K C -1.956 174.721 176.600 0.129 0.000 1.008 139 K CA -2.395 53.962 56.287 0.116 0.000 0.937 139 K CB 0.520 33.062 32.500 0.070 0.000 1.002 139 K HN 0.182 nan 8.250 nan 0.000 0.469 140 P HA -0.187 nan 4.420 nan 0.000 0.219 140 P C 0.740 178.064 177.300 0.040 0.000 1.146 140 P CA 1.261 64.393 63.100 0.053 0.000 0.808 140 P CB 0.267 31.987 31.700 0.033 0.000 0.779 141 E N 0.032 120.259 120.200 0.044 0.000 2.478 141 E HA -0.142 4.209 4.350 0.001 0.000 0.198 141 E C 1.117 177.743 176.600 0.043 0.000 1.046 141 E CA 0.907 57.327 56.400 0.034 0.000 0.870 141 E CB -0.620 29.098 29.700 0.030 0.000 0.818 141 E HN 0.420 nan 8.360 nan 0.000 0.527 142 E N 0.576 120.822 120.200 0.076 0.000 2.447 142 E HA 0.182 4.533 4.350 0.001 0.000 0.195 142 E C 0.261 176.854 176.600 -0.012 0.000 1.028 142 E CA -0.063 56.399 56.400 0.103 0.000 0.876 142 E CB 0.372 30.248 29.700 0.293 0.000 0.885 142 E HN 0.215 nan 8.360 nan 0.000 0.500 143 L N 1.720 122.914 121.223 -0.048 0.000 2.309 143 L HA 0.353 4.694 4.340 0.001 0.000 0.282 143 L C 0.072 176.892 176.870 -0.083 0.000 1.036 143 L CA -0.721 54.041 54.840 -0.131 0.000 0.806 143 L CB 1.392 43.381 42.059 -0.117 0.000 1.220 143 L HN -0.049 nan 8.230 nan 0.000 0.429 144 L N 1.803 122.966 121.223 -0.101 0.000 2.452 144 L HA 0.151 4.491 4.340 0.001 0.000 0.267 144 L C 0.941 177.782 176.870 -0.048 0.000 1.188 144 L CA 0.272 55.074 54.840 -0.064 0.000 0.821 144 L CB 1.153 43.172 42.059 -0.067 0.000 1.102 144 L HN 0.785 nan 8.230 nan 0.000 0.470 145 T N -1.172 113.364 114.554 -0.031 0.000 3.085 145 T HA 0.007 4.357 4.350 0.001 0.000 0.241 145 T C 0.537 175.226 174.700 -0.018 0.000 0.988 145 T CA 0.040 62.127 62.100 -0.022 0.000 1.117 145 T CB 0.253 69.112 68.868 -0.015 0.000 0.978 145 T HN 0.385 nan 8.240 nan 0.000 0.454 146 E N 3.065 123.256 120.200 -0.014 0.000 1.936 146 E HA 0.293 4.644 4.350 0.001 0.000 0.267 146 E C -1.367 175.230 176.600 -0.006 0.000 1.076 146 E CA -0.057 56.338 56.400 -0.009 0.000 0.870 146 E CB 0.251 29.948 29.700 -0.005 0.000 1.093 146 E HN 0.123 nan 8.360 nan 0.000 0.411 147 V N 5.659 125.569 119.914 -0.005 0.000 2.313 147 V HA 0.160 4.281 4.120 0.001 0.000 0.278 147 V C -0.327 175.773 176.094 0.009 0.000 1.017 147 V CA -1.144 61.159 62.300 0.006 0.000 0.823 147 V CB 0.885 32.712 31.823 0.007 0.000 1.010 147 V HN 0.389 nan 8.190 nan 0.000 0.443 148 K N 6.471 126.884 120.400 0.020 0.000 2.416 148 K HA 0.316 4.637 4.320 0.001 0.000 0.283 148 K C -2.095 174.534 176.600 0.047 0.000 1.037 148 K CA -1.542 54.761 56.287 0.025 0.000 0.995 148 K CB -0.394 32.123 32.500 0.029 0.000 0.938 148 K HN 0.421 nan 8.250 nan 0.000 0.475 149 P HA -0.007 nan 4.420 nan 0.000 0.271 149 P C -0.690 176.712 177.300 0.169 0.000 1.380 149 P CA -0.370 62.772 63.100 0.069 0.000 0.992 149 P CB 0.343 32.024 31.700 -0.033 0.000 1.230 150 N N 5.422 124.263 118.700 0.235 0.000 2.217 150 N HA -0.089 4.651 4.740 0.001 0.000 0.268 150 N C -0.964 174.631 175.510 0.142 0.000 1.290 150 N CA -0.764 52.382 53.050 0.160 0.000 0.831 150 N CB 0.710 39.266 38.487 0.115 0.000 1.057 150 N HN 0.312 nan 8.380 nan 0.000 0.481 151 P HA -0.062 nan 4.420 nan 0.000 0.223 151 P C 0.332 177.647 177.300 0.024 0.000 1.151 151 P CA 0.928 64.063 63.100 0.058 0.000 0.787 151 P CB 0.480 32.203 31.700 0.039 0.000 0.788 152 N N -0.328 118.371 118.700 -0.002 0.000 2.376 152 N HA 0.045 4.785 4.740 0.001 0.000 0.177 152 N C 1.920 177.370 175.510 -0.100 0.000 1.024 152 N CA 0.689 53.715 53.050 -0.040 0.000 0.893 152 N CB -0.371 38.092 38.487 -0.040 0.000 0.980 152 N HN 0.244 nan 8.380 nan 0.000 0.439 153 L N -0.797 120.332 121.223 -0.157 0.000 2.168 153 L HA 0.088 4.429 4.340 0.001 0.000 0.203 153 L C -0.075 176.471 176.870 -0.539 0.000 1.078 153 L CA 0.583 55.184 54.840 -0.399 0.000 0.780 153 L CB 0.009 41.726 42.059 -0.570 0.000 0.939 153 L HN 0.010 nan 8.230 nan 0.000 0.451 154 Y N -0.151 120.147 120.300 -0.004 0.000 2.420 154 Y HA 0.330 4.880 4.550 0.001 0.000 0.334 154 Y C 0.419 176.321 175.900 0.003 0.000 1.094 154 Y CA -1.233 56.869 58.100 0.004 0.000 1.126 154 Y CB 1.054 39.524 38.460 0.015 0.000 1.217 154 Y HN -0.070 nan 8.280 nan 0.000 0.462 155 E N 0.000 120.302 120.200 0.171 0.000 2.725 155 E HA 0.000 4.350 4.350 0.001 0.000 0.291 155 E CA 0.000 56.456 56.400 0.094 0.000 0.976 155 E CB 0.000 29.742 29.700 0.070 0.000 0.812 155 E HN 0.000 nan 8.360 nan 0.000 0.440