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 1mn9_1_B DATA FIRST_RESID 6 DATA SEQUENCE VNKERTFLAV KPDGVARGLV GEIIARYEKK GFVLVGLKQL VPTKDLAESH DATA SEQUENCE YAEHKERPFF GGLVSFITSG PVVAMVFEGK GVVASARLMI GVTNPLASAP DATA SEQUENCE GSIRGDFGVD VGRNIIGGSD 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 0.000 176.054 176.094 -0.066 0.000 1.182 6 V CA 0.000 62.273 62.300 -0.045 0.000 1.235 6 V CB 0.000 31.799 31.823 -0.040 0.000 1.184 7 N N 1.758 120.371 118.700 -0.146 0.000 2.434 7 N HA 0.165 4.905 4.740 0.001 0.000 0.196 7 N C 0.519 175.962 175.510 -0.112 0.000 1.183 7 N CA 0.029 52.940 53.050 -0.232 0.000 0.849 7 N CB 0.137 38.255 38.487 -0.615 0.000 0.992 7 N HN 0.423 nan 8.380 nan 0.000 0.460 8 K N 0.799 121.163 120.400 -0.060 0.000 2.455 8 K HA 0.073 4.393 4.320 0.001 0.000 0.206 8 K C -0.184 176.409 176.600 -0.012 0.000 1.027 8 K CA -0.082 56.188 56.287 -0.028 0.000 1.113 8 K CB 0.472 32.953 32.500 -0.031 0.000 0.850 8 K HN 0.287 nan 8.250 nan 0.000 0.503 9 E N 1.735 121.932 120.200 -0.004 0.000 2.392 9 E HA 0.038 4.389 4.350 0.001 0.000 0.264 9 E C -0.641 175.949 176.600 -0.017 0.000 1.024 9 E CA 0.187 56.584 56.400 -0.005 0.000 0.903 9 E CB 0.642 30.343 29.700 0.002 0.000 0.963 9 E HN 0.065 nan 8.360 nan 0.000 0.432 10 R N 2.022 122.507 120.500 -0.025 0.000 2.795 10 R HA 0.432 4.773 4.340 0.001 0.000 0.275 10 R C -0.835 175.441 176.300 -0.039 0.000 0.981 10 R CA -0.801 55.275 56.100 -0.040 0.000 0.917 10 R CB 2.327 32.605 30.300 -0.036 0.000 1.202 10 R HN 0.474 nan 8.270 nan 0.000 0.469 11 T N 0.771 115.289 114.554 -0.060 0.000 2.906 11 T HA 0.539 4.890 4.350 0.001 0.000 0.295 11 T C -1.735 172.966 174.700 0.003 0.000 1.075 11 T CA -0.563 61.516 62.100 -0.034 0.000 1.005 11 T CB 1.056 69.854 68.868 -0.117 0.000 1.136 11 T HN 0.361 nan 8.240 nan 0.000 0.498 12 F N 3.876 123.779 119.950 -0.078 0.000 2.436 12 F HA 0.782 5.309 4.527 0.001 0.000 0.340 12 F C -1.519 174.212 175.800 -0.115 0.000 1.113 12 F CA -0.898 57.047 58.000 -0.091 0.000 1.022 12 F CB 0.662 39.629 39.000 -0.056 0.000 1.128 12 F HN 0.413 nan 8.300 nan 0.000 0.466 13 L N 5.397 125.987 121.223 -1.056 0.000 2.388 13 L HA 0.889 5.229 4.340 0.001 0.000 0.264 13 L C -1.045 175.176 176.870 -1.081 0.000 0.998 13 L CA -1.149 53.210 54.840 -0.801 0.000 0.817 13 L CB 2.144 43.931 42.059 -0.453 0.000 1.338 13 L HN 0.778 nan 8.230 nan 0.000 0.414 14 A N 1.982 124.400 122.820 -0.671 0.000 2.459 14 A HA 0.682 5.003 4.320 0.001 0.000 0.296 14 A C -1.140 176.322 177.584 -0.203 0.000 1.039 14 A CA -0.458 51.271 52.037 -0.513 0.000 0.698 14 A CB 1.723 20.365 19.000 -0.597 0.000 1.261 14 A HN 0.316 nan 8.150 nan 0.000 0.405 15 V N 4.044 123.877 119.914 -0.133 0.000 2.389 15 V HA 0.137 4.258 4.120 0.001 0.000 0.264 15 V C 0.583 176.662 176.094 -0.025 0.000 1.049 15 V CA -0.171 62.102 62.300 -0.046 0.000 0.932 15 V CB 0.320 32.123 31.823 -0.032 0.000 1.011 15 V HN 0.891 nan 8.190 nan 0.000 0.475 16 K N 5.714 126.133 120.400 0.032 0.000 2.187 16 K HA 0.159 4.480 4.320 0.001 0.000 0.247 16 K C -1.519 175.087 176.600 0.010 0.000 1.019 16 K CA -1.205 55.117 56.287 0.058 0.000 0.893 16 K CB 0.168 32.798 32.500 0.217 0.000 1.025 16 K HN 0.255 nan 8.250 nan 0.000 0.500 17 P HA -0.275 nan 4.420 nan 0.000 0.216 17 P C 0.676 177.991 177.300 0.025 0.000 1.154 17 P CA 1.687 64.696 63.100 -0.152 0.000 0.865 17 P CB 0.033 31.441 31.700 -0.487 0.000 0.789 18 D N -1.105 119.426 120.400 0.219 0.000 2.117 18 D HA -0.121 4.520 4.640 0.001 0.000 0.197 18 D C 2.227 178.582 176.300 0.091 0.000 0.987 18 D CA 1.836 55.962 54.000 0.210 0.000 0.829 18 D CB -1.542 39.425 40.800 0.280 0.000 0.961 18 D HN 0.161 nan 8.370 nan 0.000 0.460 19 G N 1.076 109.921 108.800 0.075 0.000 2.459 19 G HA2 -0.218 3.742 3.960 0.001 0.000 0.217 19 G HA3 -0.218 3.742 3.960 0.001 0.000 0.217 19 G C 1.973 176.859 174.900 -0.024 0.000 1.183 19 G CA 1.579 46.681 45.100 0.004 0.000 0.776 19 G HN 0.297 nan 8.290 nan 0.000 0.552 20 V N 1.628 121.535 119.914 -0.012 0.000 2.332 20 V HA -0.155 3.965 4.120 0.001 0.000 0.248 20 V C 3.328 179.412 176.094 -0.017 0.000 1.055 20 V CA 2.111 64.399 62.300 -0.021 0.000 1.038 20 V CB -0.878 30.932 31.823 -0.022 0.000 0.651 20 V HN 0.490 nan 8.190 nan 0.000 0.450 21 A N -0.231 122.588 122.820 -0.002 0.000 1.969 21 A HA -0.167 4.154 4.320 0.001 0.000 0.218 21 A C 2.279 179.862 177.584 -0.001 0.000 1.169 21 A CA 1.372 53.413 52.037 0.005 0.000 0.635 21 A CB -0.429 18.587 19.000 0.027 0.000 0.810 21 A HN 0.523 nan 8.150 nan 0.000 0.445 22 R N -1.101 119.393 120.500 -0.009 0.000 2.313 22 R HA 0.184 4.524 4.340 0.001 0.000 0.199 22 R C 0.989 177.256 176.300 -0.055 0.000 0.958 22 R CA 0.456 56.541 56.100 -0.024 0.000 1.047 22 R CB -0.164 30.120 30.300 -0.027 0.000 0.955 22 R HN 0.647 nan 8.270 nan 0.000 0.481 23 G N 1.331 110.098 108.800 -0.055 0.000 2.256 23 G HA2 -0.241 3.719 3.960 0.001 0.000 0.272 23 G HA3 -0.241 3.719 3.960 0.001 0.000 0.272 23 G C 0.284 175.120 174.900 -0.107 0.000 1.076 23 G CA -0.148 44.915 45.100 -0.062 0.000 0.882 23 G HN 0.318 nan 8.290 nan 0.000 0.497 24 L N -0.373 120.762 121.223 -0.147 0.000 2.700 24 L HA 0.167 4.507 4.340 0.001 0.000 0.234 24 L C 2.442 179.228 176.870 -0.140 0.000 1.156 24 L CA -0.239 54.460 54.840 -0.235 0.000 0.946 24 L CB 0.315 42.136 42.059 -0.397 0.000 1.216 24 L HN 0.214 nan 8.230 nan 0.000 0.493 25 V N 0.641 120.511 119.914 -0.073 0.000 2.261 25 V HA -0.224 3.897 4.120 0.001 0.000 0.246 25 V C 2.624 178.717 176.094 -0.002 0.000 1.047 25 V CA 2.365 64.649 62.300 -0.027 0.000 1.015 25 V CB -1.104 30.712 31.823 -0.013 0.000 0.642 25 V HN 0.587 nan 8.190 nan 0.000 0.446 26 G N -0.247 108.548 108.800 -0.008 0.000 2.459 26 G HA2 -0.351 3.610 3.960 0.001 0.000 0.217 26 G HA3 -0.351 3.610 3.960 0.001 0.000 0.217 26 G C 1.476 176.386 174.900 0.016 0.000 1.183 26 G CA 1.203 46.311 45.100 0.013 0.000 0.776 26 G HN 0.559 nan 8.290 nan 0.000 0.552 27 E N 0.743 120.932 120.200 -0.019 0.000 2.049 27 E HA -0.172 4.179 4.350 0.001 0.000 0.198 27 E C 2.405 179.012 176.600 0.011 0.000 1.007 27 E CA 1.378 57.771 56.400 -0.012 0.000 0.809 27 E CB -0.463 29.190 29.700 -0.080 0.000 0.749 27 E HN 0.533 nan 8.360 nan 0.000 0.450 28 I N 0.119 120.691 120.570 0.003 0.000 2.179 28 I HA -0.246 3.925 4.170 0.001 0.000 0.242 28 I C 2.431 178.635 176.117 0.144 0.000 1.088 28 I CA 1.113 62.450 61.300 0.061 0.000 1.357 28 I CB -0.307 37.742 38.000 0.080 0.000 1.051 28 I HN 0.184 nan 8.210 nan 0.000 0.409 29 I N 0.931 121.607 120.570 0.176 0.000 2.163 29 I HA -0.319 3.852 4.170 0.001 0.000 0.243 29 I C 2.838 179.083 176.117 0.213 0.000 1.085 29 I CA 1.420 62.892 61.300 0.286 0.000 1.347 29 I CB -0.564 37.573 38.000 0.229 0.000 1.044 29 I HN 0.203 nan 8.210 nan 0.000 0.408 30 A N 0.910 123.796 122.820 0.110 0.000 1.986 30 A HA -0.240 4.080 4.320 0.001 0.000 0.220 30 A C 2.388 179.973 177.584 0.002 0.000 1.171 30 A CA 1.647 53.720 52.037 0.061 0.000 0.640 30 A CB -0.612 18.409 19.000 0.035 0.000 0.811 30 A HN 0.370 nan 8.150 nan 0.000 0.451 31 R N -1.993 118.465 120.500 -0.070 0.000 2.066 31 R HA -0.136 4.204 4.340 0.001 0.000 0.232 31 R C 1.994 178.124 176.300 -0.283 0.000 1.131 31 R CA 1.754 57.726 56.100 -0.212 0.000 0.955 31 R CB -0.517 29.577 30.300 -0.344 0.000 0.851 31 R HN 0.660 nan 8.270 nan 0.000 0.432 32 Y N 1.230 121.448 120.300 -0.136 0.000 2.293 32 Y HA -0.112 4.439 4.550 0.001 0.000 0.291 32 Y C 2.198 178.029 175.900 -0.115 0.000 1.137 32 Y CA 1.015 58.956 58.100 -0.264 0.000 1.202 32 Y CB -0.167 37.704 38.460 -0.981 0.000 0.990 32 Y HN 0.133 nan 8.280 nan 0.000 0.537 33 E N 0.173 120.456 120.200 0.139 0.000 2.072 33 E HA -0.189 4.162 4.350 0.001 0.000 0.191 33 E C 1.971 178.590 176.600 0.032 0.000 0.985 33 E CA 1.079 57.578 56.400 0.165 0.000 0.801 33 E CB -0.117 29.683 29.700 0.165 0.000 0.750 33 E HN 0.441 nan 8.360 nan 0.000 0.452 34 K N 0.761 121.147 120.400 -0.023 0.000 2.148 34 K HA -0.155 4.166 4.320 0.001 0.000 0.204 34 K C 2.078 178.598 176.600 -0.132 0.000 1.050 34 K CA 0.918 57.163 56.287 -0.069 0.000 0.942 34 K CB 0.000 32.456 32.500 -0.074 0.000 0.724 34 K HN -0.153 nan 8.250 nan 0.000 0.446 35 K N -0.279 120.011 120.400 -0.183 0.000 2.211 35 K HA -0.093 4.228 4.320 0.001 0.000 0.203 35 K C 1.034 177.361 176.600 -0.455 0.000 1.050 35 K CA 1.524 57.618 56.287 -0.322 0.000 0.945 35 K CB 0.197 32.478 32.500 -0.365 0.000 0.732 35 K HN 0.282 nan 8.250 nan 0.000 0.451 36 G N -1.736 106.871 108.800 -0.322 0.000 2.255 36 G HA2 -0.180 3.780 3.960 0.001 0.000 0.196 36 G HA3 -0.180 3.780 3.960 0.001 0.000 0.196 36 G C -0.103 174.717 174.900 -0.132 0.000 0.998 36 G CA -0.139 44.797 45.100 -0.273 0.000 0.656 36 G HN 0.118 nan 8.290 nan 0.000 0.490 37 F N 1.012 121.028 119.950 0.109 0.000 2.496 37 F HA 0.547 5.074 4.527 0.001 0.000 0.344 37 F C 1.047 177.049 175.800 0.337 0.000 1.155 37 F CA -0.646 57.485 58.000 0.218 0.000 1.302 37 F CB 0.997 40.101 39.000 0.173 0.000 1.159 37 F HN -0.026 nan 8.300 nan 0.000 0.595 38 V N 3.790 124.017 119.914 0.523 0.000 2.532 38 V HA 0.260 4.381 4.120 0.001 0.000 0.295 38 V C -0.420 175.745 176.094 0.119 0.000 1.041 38 V CA -0.940 61.538 62.300 0.297 0.000 0.926 38 V CB 1.748 33.675 31.823 0.173 0.000 0.992 38 V HN 0.469 nan 8.190 nan 0.000 0.457 39 L N 5.857 127.016 121.223 -0.107 0.000 2.325 39 L HA 0.304 4.644 4.340 0.001 0.000 0.284 39 L C 0.809 177.494 176.870 -0.308 0.000 1.089 39 L CA 0.541 55.075 54.840 -0.511 0.000 0.836 39 L CB 1.279 43.069 42.059 -0.448 0.000 1.184 39 L HN 0.626 nan 8.230 nan 0.000 0.444 40 V N 1.823 121.528 119.914 -0.349 0.000 3.431 40 V HA 0.622 4.743 4.120 0.001 0.000 0.253 40 V C 0.694 176.602 176.094 -0.309 0.000 1.184 40 V CA 0.636 62.787 62.300 -0.248 0.000 1.104 40 V CB -0.094 31.611 31.823 -0.196 0.000 0.799 40 V HN 0.731 nan 8.190 nan 0.000 0.462 41 G N 0.526 109.058 108.800 -0.448 0.000 2.731 41 G HA2 0.663 4.624 3.960 0.001 0.000 0.298 41 G HA3 0.663 4.624 3.960 0.001 0.000 0.298 41 G C -2.094 172.599 174.900 -0.345 0.000 1.424 41 G CA -0.515 44.266 45.100 -0.531 0.000 1.029 41 G HN 0.445 nan 8.290 nan 0.000 0.518 42 L N 1.541 122.758 121.223 -0.011 0.000 2.565 42 L HA 0.865 5.206 4.340 0.001 0.000 0.261 42 L C -0.932 176.061 176.870 0.205 0.000 0.932 42 L CA -0.585 54.311 54.840 0.093 0.000 0.878 42 L CB 1.954 43.991 42.059 -0.036 0.000 1.333 42 L HN 0.892 nan 8.230 nan 0.000 0.409 43 K N 3.140 123.660 120.400 0.200 0.000 2.625 43 K HA 0.452 4.773 4.320 0.001 0.000 0.284 43 K C -2.045 174.589 176.600 0.058 0.000 0.984 43 K CA -0.946 55.407 56.287 0.111 0.000 0.865 43 K CB 1.531 34.090 32.500 0.099 0.000 1.468 43 K HN 0.609 nan 8.250 nan 0.000 0.407 44 Q N 2.366 122.185 119.800 0.032 0.000 2.312 44 Q HA 0.684 5.025 4.340 0.001 0.000 0.263 44 Q C -1.259 174.750 176.000 0.015 0.000 0.995 44 Q CA -0.876 54.940 55.803 0.021 0.000 0.853 44 Q CB 1.354 30.099 28.738 0.012 0.000 1.300 44 Q HN 0.689 nan 8.270 nan 0.000 0.448 45 L N -0.654 120.584 121.223 0.025 0.000 2.801 45 L HA 0.717 5.058 4.340 0.001 0.000 0.264 45 L C -1.548 175.332 176.870 0.016 0.000 1.086 45 L CA -1.149 53.699 54.840 0.013 0.000 0.920 45 L CB 1.536 43.600 42.059 0.008 0.000 1.529 45 L HN 0.249 nan 8.230 nan 0.000 0.399 46 V N 0.637 120.545 119.914 -0.010 0.000 2.304 46 V HA 0.443 4.563 4.120 0.001 0.000 0.278 46 V C -2.194 173.876 176.094 -0.041 0.000 1.018 46 V CA -1.309 60.979 62.300 -0.021 0.000 0.814 46 V CB 0.600 32.403 31.823 -0.033 0.000 1.021 46 V HN 0.638 nan 8.190 nan 0.000 0.440 47 P HA 0.036 nan 4.420 nan 0.000 0.264 47 P C 0.326 177.561 177.300 -0.107 0.000 1.173 47 P CA 0.536 63.575 63.100 -0.102 0.000 0.761 47 P CB 0.245 31.930 31.700 -0.025 0.000 0.794 48 T N -0.780 113.682 114.554 -0.154 0.000 2.928 48 T HA 0.266 4.616 4.350 0.001 0.000 0.284 48 T C 1.089 175.732 174.700 -0.095 0.000 1.008 48 T CA -0.911 61.122 62.100 -0.111 0.000 1.057 48 T CB 1.304 70.098 68.868 -0.123 0.000 1.018 48 T HN 0.294 nan 8.240 nan 0.000 0.493 49 K N 0.922 121.289 120.400 -0.054 0.000 2.218 49 K HA -0.211 4.109 4.320 0.001 0.000 0.205 49 K C 1.002 177.587 176.600 -0.024 0.000 1.046 49 K CA 1.979 58.250 56.287 -0.026 0.000 0.933 49 K CB -0.270 32.226 32.500 -0.006 0.000 0.728 49 K HN 0.720 nan 8.250 nan 0.000 0.454 50 D N 0.464 120.832 120.400 -0.054 0.000 2.088 50 D HA -0.195 4.445 4.640 0.001 0.000 0.196 50 D C 1.714 177.958 176.300 -0.092 0.000 0.983 50 D CA 1.160 55.126 54.000 -0.057 0.000 0.846 50 D CB -0.263 40.487 40.800 -0.083 0.000 0.992 50 D HN 0.045 nan 8.370 nan 0.000 0.448 51 L N 0.817 121.922 121.223 -0.196 0.000 2.034 51 L HA -0.274 4.066 4.340 0.001 0.000 0.217 51 L C 2.029 178.755 176.870 -0.241 0.000 1.077 51 L CA 2.118 56.747 54.840 -0.351 0.000 0.769 51 L CB -0.872 40.834 42.059 -0.589 0.000 0.890 51 L HN 0.089 nan 8.230 nan 0.000 0.435 52 A N -0.776 121.967 122.820 -0.128 0.000 1.851 52 A HA -0.278 4.042 4.320 0.001 0.000 0.216 52 A C 2.143 179.816 177.584 0.148 0.000 1.195 52 A CA 2.105 54.160 52.037 0.031 0.000 0.622 52 A CB -0.799 18.227 19.000 0.043 0.000 0.831 52 A HN 0.653 nan 8.150 nan 0.000 0.444 53 E N -0.060 120.226 120.200 0.144 0.000 2.150 53 E HA -0.100 4.250 4.350 0.001 0.000 0.193 53 E C 2.297 179.064 176.600 0.279 0.000 0.985 53 E CA 1.190 57.787 56.400 0.328 0.000 0.814 53 E CB -0.174 29.724 29.700 0.330 0.000 0.752 53 E HN 0.604 nan 8.360 nan 0.000 0.466 54 S N 0.371 116.142 115.700 0.119 0.000 2.368 54 S HA -0.196 4.274 4.470 0.001 0.000 0.224 54 S C 1.826 176.476 174.600 0.084 0.000 1.029 54 S CA 1.414 59.649 58.200 0.059 0.000 0.988 54 S CB -0.342 62.835 63.200 -0.039 0.000 0.838 54 S HN 0.368 nan 8.310 nan 0.000 0.462 55 H N 0.536 119.590 119.070 -0.027 0.000 2.270 55 H HA -0.065 4.491 4.556 0.001 0.000 0.299 55 H C 0.676 176.021 175.328 0.029 0.000 1.077 55 H CA 1.663 57.688 56.048 -0.039 0.000 1.294 55 H CB -0.336 29.372 29.762 -0.090 0.000 1.371 55 H HN 0.376 nan 8.280 nan 0.000 0.491 56 Y N 0.522 120.983 120.300 0.268 0.000 2.547 56 Y HA 0.338 4.889 4.550 0.001 0.000 0.325 56 Y C 1.953 178.103 175.900 0.417 0.000 1.165 56 Y CA 0.161 58.471 58.100 0.350 0.000 1.300 56 Y CB -0.862 37.884 38.460 0.476 0.000 1.126 56 Y HN 0.394 nan 8.280 nan 0.000 0.513 57 A N 0.640 123.649 122.820 0.315 0.000 1.958 57 A HA -0.309 4.011 4.320 0.001 0.000 0.221 57 A C 2.149 179.741 177.584 0.013 0.000 1.178 57 A CA 2.148 54.277 52.037 0.153 0.000 0.642 57 A CB -0.517 18.517 19.000 0.055 0.000 0.816 57 A HN 0.686 nan 8.150 nan 0.000 0.453 58 E N -1.368 118.805 120.200 -0.046 0.000 2.463 58 E HA -0.185 4.165 4.350 0.001 0.000 0.201 58 E C 0.769 177.151 176.600 -0.364 0.000 1.045 58 E CA 1.246 57.506 56.400 -0.234 0.000 0.872 58 E CB -0.365 29.144 29.700 -0.318 0.000 0.797 58 E HN 0.798 nan 8.360 nan 0.000 0.538 59 H N 0.738 119.879 119.070 0.117 0.000 2.674 59 H HA 0.147 4.703 4.556 0.001 0.000 0.274 59 H C 1.145 176.293 175.328 -0.299 0.000 1.121 59 H CA 0.434 56.507 56.048 0.041 0.000 1.132 59 H CB 0.462 30.407 29.762 0.306 0.000 1.606 59 H HN 0.304 nan 8.280 nan 0.000 0.558 60 K N 1.378 121.358 120.400 -0.701 0.000 2.218 60 K HA -0.157 4.164 4.320 0.001 0.000 0.205 60 K C 1.279 177.433 176.600 -0.742 0.000 1.046 60 K CA 1.659 57.018 56.287 -1.547 0.000 0.933 60 K CB 0.126 32.033 32.500 -0.988 0.000 0.728 60 K HN 0.154 nan 8.250 nan 0.000 0.454 61 E N 1.223 121.186 120.200 -0.395 0.000 2.476 61 E HA 0.055 4.405 4.350 0.001 0.000 0.196 61 E C -0.178 176.302 176.600 -0.200 0.000 1.029 61 E CA -0.134 56.126 56.400 -0.234 0.000 0.896 61 E CB 0.192 29.794 29.700 -0.164 0.000 1.012 61 E HN 0.085 nan 8.360 nan 0.000 0.475 62 R N 2.102 122.439 120.500 -0.272 0.000 2.404 62 R HA 0.255 4.595 4.340 0.001 0.000 0.291 62 R C -1.564 174.492 176.300 -0.407 0.000 1.025 62 R CA -2.202 53.651 56.100 -0.411 0.000 0.991 62 R CB 0.593 30.405 30.300 -0.813 0.000 1.053 62 R HN -0.014 nan 8.270 nan 0.000 0.479 63 P HA -0.181 nan 4.420 nan 0.000 0.217 63 P C 0.976 178.242 177.300 -0.057 0.000 1.151 63 P CA 1.660 64.695 63.100 -0.108 0.000 0.849 63 P CB -0.082 31.611 31.700 -0.011 0.000 0.787 64 F N -3.007 116.980 119.950 0.062 0.000 2.780 64 F HA 0.224 4.751 4.527 0.000 0.000 0.299 64 F C 2.000 177.830 175.800 0.050 0.000 1.146 64 F CA -0.754 57.259 58.000 0.021 0.000 1.428 64 F CB -1.810 37.161 39.000 -0.048 0.000 1.115 64 F HN -0.263 nan 8.300 nan 0.000 0.583 65 F N 2.268 122.061 119.950 -0.262 0.000 2.236 65 F HA 0.001 4.528 4.527 0.001 0.000 0.302 65 F C 2.219 178.056 175.800 0.060 0.000 1.073 65 F CA 1.181 59.149 58.000 -0.054 0.000 1.336 65 F CB -0.734 38.199 39.000 -0.112 0.000 1.040 65 F HN 0.104 nan 8.300 nan 0.000 0.507 66 G N -0.271 108.602 108.800 0.120 0.000 2.637 66 G HA2 -0.209 3.752 3.960 0.001 0.000 0.215 66 G HA3 -0.209 3.752 3.960 0.001 0.000 0.215 66 G C 1.942 176.845 174.900 0.005 0.000 1.289 66 G CA 0.658 45.794 45.100 0.061 0.000 0.816 66 G HN 0.535 nan 8.290 nan 0.000 0.580 67 G N 0.410 109.239 108.800 0.049 0.000 2.475 67 G HA2 -0.158 3.802 3.960 0.001 0.000 0.220 67 G HA3 -0.158 3.802 3.960 0.001 0.000 0.220 67 G C 1.733 176.675 174.900 0.070 0.000 1.125 67 G CA 1.221 46.355 45.100 0.056 0.000 0.755 67 G HN 0.395 nan 8.290 nan 0.000 0.565 68 L N 0.955 122.200 121.223 0.037 0.000 1.943 68 L HA -0.086 4.255 4.340 0.001 0.000 0.215 68 L C 2.987 179.895 176.870 0.063 0.000 1.074 68 L CA 1.854 56.709 54.840 0.025 0.000 0.759 68 L CB -0.946 41.067 42.059 -0.077 0.000 0.888 68 L HN 0.088 nan 8.230 nan 0.000 0.433 69 V N -0.583 119.261 119.914 -0.117 0.000 2.453 69 V HA -0.307 3.813 4.120 0.001 0.000 0.252 69 V C 2.805 178.909 176.094 0.015 0.000 1.068 69 V CA 1.799 64.055 62.300 -0.073 0.000 1.070 69 V CB -1.159 30.477 31.823 -0.311 0.000 0.664 69 V HN 0.702 nan 8.190 nan 0.000 0.461 70 S N -0.109 115.607 115.700 0.027 0.000 2.354 70 S HA -0.253 4.217 4.470 0.001 0.000 0.219 70 S C 1.947 176.615 174.600 0.113 0.000 1.035 70 S CA 2.115 60.353 58.200 0.064 0.000 1.037 70 S CB -0.490 62.754 63.200 0.074 0.000 0.956 70 S HN 0.571 nan 8.310 nan 0.000 0.428 71 F N 1.921 121.879 119.950 0.012 0.000 2.069 71 F HA -0.059 4.469 4.527 0.001 0.000 0.298 71 F C 1.923 177.756 175.800 0.055 0.000 1.113 71 F CA 1.675 59.691 58.000 0.027 0.000 1.214 71 F CB -0.920 38.092 39.000 0.019 0.000 0.978 71 F HN 0.305 nan 8.300 nan 0.000 0.474 72 I N 0.752 121.303 120.570 -0.032 0.000 2.730 72 I HA -0.248 3.922 4.170 0.001 0.000 0.266 72 I C 1.675 177.728 176.117 -0.106 0.000 1.228 72 I CA 2.125 63.376 61.300 -0.081 0.000 1.445 72 I CB -0.780 37.378 38.000 0.264 0.000 1.102 72 I HN 0.506 nan 8.210 nan 0.000 0.464 73 T N -4.511 109.982 114.554 -0.101 0.000 3.091 73 T HA 0.159 4.509 4.350 0.001 0.000 0.277 73 T C 1.427 176.075 174.700 -0.088 0.000 0.996 73 T CA 0.297 62.353 62.100 -0.073 0.000 0.897 73 T CB -0.601 68.246 68.868 -0.033 0.000 1.109 73 T HN 0.333 nan 8.240 nan 0.000 0.534 74 S N 0.368 115.985 115.700 -0.139 0.000 2.607 74 S HA 0.532 5.002 4.470 0.001 0.000 0.224 74 S C 1.074 175.615 174.600 -0.099 0.000 0.969 74 S CA 0.148 58.294 58.200 -0.090 0.000 0.927 74 S CB -0.123 63.044 63.200 -0.054 0.000 0.772 74 S HN 0.968 nan 8.310 nan 0.000 0.533 75 G N 1.033 109.752 108.800 -0.135 0.000 2.430 75 G HA2 0.501 4.461 3.960 0.001 0.000 0.300 75 G HA3 0.501 4.461 3.960 0.001 0.000 0.300 75 G C -3.482 171.365 174.900 -0.088 0.000 1.330 75 G CA -1.065 43.976 45.100 -0.097 0.000 0.813 75 G HN 0.055 nan 8.290 nan 0.000 0.487 76 P HA 0.387 nan 4.420 nan 0.000 0.268 76 P C -0.703 176.574 177.300 -0.038 0.000 1.208 76 P CA 0.015 63.095 63.100 -0.034 0.000 0.777 76 P CB 1.616 33.303 31.700 -0.023 0.000 0.875 77 V N 2.767 122.678 119.914 -0.005 0.000 2.686 77 V HA 0.205 4.325 4.120 0.001 0.000 0.306 77 V C -0.192 175.903 176.094 0.003 0.000 1.065 77 V CA -0.863 61.436 62.300 -0.001 0.000 0.894 77 V CB 2.483 34.337 31.823 0.053 0.000 1.004 77 V HN 0.463 nan 8.190 nan 0.000 0.424 78 V N 5.592 125.488 119.914 -0.030 0.000 2.311 78 V HA 0.882 5.003 4.120 0.001 0.000 0.275 78 V C 0.370 176.415 176.094 -0.082 0.000 1.022 78 V CA -0.030 62.255 62.300 -0.025 0.000 0.830 78 V CB 0.927 32.742 31.823 -0.014 0.000 1.012 78 V HN 1.112 nan 8.190 nan 0.000 0.452 79 A N 8.483 131.269 122.820 -0.058 0.000 2.316 79 A HA 0.958 5.279 4.320 0.001 0.000 0.284 79 A C -0.141 177.494 177.584 0.085 0.000 1.115 79 A CA -0.420 51.539 52.037 -0.129 0.000 0.812 79 A CB 0.888 19.875 19.000 -0.023 0.000 1.064 79 A HN 1.496 nan 8.150 nan 0.000 0.489 80 M N 0.400 119.937 119.600 -0.104 0.000 2.578 80 M HA 0.700 5.180 4.480 0.001 0.000 0.276 80 M C -1.958 174.153 176.300 -0.315 0.000 1.245 80 M CA -0.786 54.432 55.300 -0.137 0.000 0.871 80 M CB 1.928 34.411 32.600 -0.194 0.000 1.722 80 M HN 0.233 nan 8.290 nan 0.000 0.473 81 V N 1.962 121.595 119.914 -0.468 0.000 2.531 81 V HA 0.621 4.741 4.120 0.001 0.000 0.301 81 V C -1.400 174.414 176.094 -0.467 0.000 1.034 81 V CA -0.290 61.775 62.300 -0.392 0.000 0.865 81 V CB 1.771 33.320 31.823 -0.457 0.000 0.995 81 V HN 0.741 nan 8.190 nan 0.000 0.424 82 F N 2.337 122.135 119.950 -0.255 0.000 2.492 82 F HA 0.601 5.129 4.527 0.001 0.000 0.327 82 F C 0.306 176.002 175.800 -0.174 0.000 1.079 82 F CA -0.441 57.437 58.000 -0.203 0.000 0.967 82 F CB 1.920 40.739 39.000 -0.301 0.000 1.169 82 F HN 0.499 nan 8.300 nan 0.000 0.472 83 E N 1.552 121.829 120.200 0.129 0.000 2.222 83 E HA 0.721 5.072 4.350 0.001 0.000 0.267 83 E C -0.760 175.984 176.600 0.240 0.000 0.884 83 E CA -0.684 55.771 56.400 0.092 0.000 0.764 83 E CB 2.008 31.737 29.700 0.049 0.000 1.169 83 E HN 0.854 nan 8.360 nan 0.000 0.413 84 G N 2.850 111.775 108.800 0.209 0.000 2.340 84 G HA2 0.031 3.991 3.960 0.001 0.000 0.298 84 G HA3 0.031 3.991 3.960 0.001 0.000 0.298 84 G C -1.431 173.662 174.900 0.322 0.000 1.498 84 G CA -1.015 44.347 45.100 0.437 0.000 0.847 84 G HN 0.449 nan 8.290 nan 0.000 0.594 85 K N 0.420 121.047 120.400 0.379 0.000 2.402 85 K HA 0.351 4.671 4.320 0.001 0.000 0.279 85 K C 1.327 178.097 176.600 0.285 0.000 1.082 85 K CA 1.249 57.689 56.287 0.256 0.000 1.080 85 K CB -0.302 32.389 32.500 0.319 0.000 0.899 85 K HN 2.074 nan 8.250 nan 0.000 0.469 86 G N 3.142 112.033 108.800 0.151 0.000 2.283 86 G HA2 -0.274 3.687 3.960 0.001 0.000 0.280 86 G HA3 -0.274 3.687 3.960 0.001 0.000 0.280 86 G C 0.603 175.555 174.900 0.087 0.000 1.029 86 G CA 0.386 45.556 45.100 0.117 0.000 0.840 86 G HN 0.581 nan 8.290 nan 0.000 0.505 87 V N -0.576 119.308 119.914 -0.051 0.000 2.407 87 V HA -0.181 3.940 4.120 0.001 0.000 0.248 87 V C 2.735 178.644 176.094 -0.307 0.000 1.055 87 V CA 2.749 64.754 62.300 -0.492 0.000 1.049 87 V CB -0.117 31.248 31.823 -0.764 0.000 0.662 87 V HN 0.442 nan 8.190 nan 0.000 0.455 88 V N 0.574 120.403 119.914 -0.141 0.000 2.295 88 V HA -0.222 3.898 4.120 0.001 0.000 0.246 88 V C 2.800 178.877 176.094 -0.028 0.000 1.049 88 V CA 2.283 64.537 62.300 -0.077 0.000 1.024 88 V CB -1.271 30.538 31.823 -0.024 0.000 0.648 88 V HN 0.648 nan 8.190 nan 0.000 0.447 89 A N -1.117 121.707 122.820 0.006 0.000 1.897 89 A HA -0.175 4.145 4.320 0.001 0.000 0.215 89 A C 2.527 180.147 177.584 0.061 0.000 1.181 89 A CA 1.940 54.000 52.037 0.038 0.000 0.620 89 A CB -0.685 18.343 19.000 0.048 0.000 0.821 89 A HN 0.445 nan 8.150 nan 0.000 0.443 90 S N -0.378 115.375 115.700 0.087 0.000 2.368 90 S HA -0.038 4.432 4.470 0.001 0.000 0.225 90 S C 2.213 176.915 174.600 0.169 0.000 1.030 90 S CA 1.489 59.790 58.200 0.168 0.000 0.999 90 S CB -0.447 62.976 63.200 0.372 0.000 0.844 90 S HN 0.776 nan 8.310 nan 0.000 0.459 91 A N 2.277 125.152 122.820 0.090 0.000 1.908 91 A HA -0.101 4.219 4.320 0.001 0.000 0.218 91 A C 2.232 179.905 177.584 0.149 0.000 1.181 91 A CA 1.214 53.351 52.037 0.167 0.000 0.627 91 A CB -0.553 18.369 19.000 -0.131 0.000 0.818 91 A HN 0.443 nan 8.150 nan 0.000 0.445 92 R N -1.021 119.525 120.500 0.077 0.000 2.073 92 R HA -0.104 4.237 4.340 0.001 0.000 0.234 92 R C 2.059 178.405 176.300 0.076 0.000 1.134 92 R CA 1.348 57.492 56.100 0.073 0.000 0.952 92 R CB -1.327 29.007 30.300 0.057 0.000 0.850 92 R HN 0.515 nan 8.270 nan 0.000 0.433 93 L N 1.041 122.308 121.223 0.074 0.000 2.042 93 L HA -0.111 4.229 4.340 0.001 0.000 0.210 93 L C 2.254 179.152 176.870 0.047 0.000 1.076 93 L CA 1.712 56.587 54.840 0.057 0.000 0.749 93 L CB -0.405 41.690 42.059 0.059 0.000 0.893 93 L HN 0.123 nan 8.230 nan 0.000 0.432 94 M N -1.671 117.967 119.600 0.063 0.000 2.374 94 M HA -0.154 4.327 4.480 0.001 0.000 0.264 94 M C 2.063 178.378 176.300 0.025 0.000 1.067 94 M CA 1.334 56.640 55.300 0.011 0.000 1.103 94 M CB -0.200 32.369 32.600 -0.052 0.000 1.402 94 M HN 0.268 nan 8.290 nan 0.000 0.444 95 I N -0.521 120.096 120.570 0.079 0.000 2.333 95 I HA 0.020 4.190 4.170 0.001 0.000 0.246 95 I C 1.409 177.557 176.117 0.052 0.000 1.106 95 I CA 0.896 62.247 61.300 0.085 0.000 1.411 95 I CB -0.285 37.777 38.000 0.104 0.000 1.082 95 I HN 0.474 nan 8.210 nan 0.000 0.420 96 G N 0.404 109.228 108.800 0.040 0.000 2.378 96 G HA2 -0.112 3.849 3.960 0.001 0.000 0.198 96 G HA3 -0.112 3.849 3.960 0.001 0.000 0.198 96 G C -0.528 174.387 174.900 0.026 0.000 1.223 96 G CA -0.323 44.791 45.100 0.023 0.000 1.088 96 G HN 0.325 nan 8.290 nan 0.000 0.530 97 V N -2.846 117.076 119.914 0.015 0.000 3.193 97 V HA 0.822 4.943 4.120 0.001 0.000 0.320 97 V C 1.649 177.745 176.094 0.004 0.000 1.112 97 V CA 0.826 63.133 62.300 0.012 0.000 1.026 97 V CB 0.840 32.666 31.823 0.005 0.000 1.128 97 V HN 1.292 nan 8.190 nan 0.000 0.452 98 T N 0.886 115.437 114.554 -0.006 0.000 2.699 98 T HA -0.199 4.152 4.350 0.001 0.000 0.268 98 T C 0.927 175.597 174.700 -0.049 0.000 1.036 98 T CA 2.385 64.464 62.100 -0.035 0.000 1.147 98 T CB -0.577 68.254 68.868 -0.062 0.000 0.862 98 T HN 0.851 nan 8.240 nan 0.000 0.446 99 N N 1.344 120.020 118.700 -0.040 0.000 2.420 99 N HA 0.110 4.851 4.740 0.001 0.000 0.249 99 N C -2.250 173.244 175.510 -0.026 0.000 1.033 99 N CA -1.962 51.063 53.050 -0.042 0.000 0.944 99 N CB 1.685 40.149 38.487 -0.039 0.000 1.113 99 N HN -0.074 nan 8.380 nan 0.000 0.502 100 P HA -0.181 nan 4.420 nan 0.000 0.216 100 P C 1.195 178.484 177.300 -0.018 0.000 1.150 100 P CA 1.071 64.165 63.100 -0.011 0.000 0.843 100 P CB 0.273 31.971 31.700 -0.002 0.000 0.787 101 L N -1.530 119.680 121.223 -0.022 0.000 2.191 101 L HA -0.138 4.203 4.340 0.001 0.000 0.212 101 L C 2.100 178.957 176.870 -0.022 0.000 1.103 101 L CA 1.419 56.246 54.840 -0.022 0.000 0.769 101 L CB -0.810 41.236 42.059 -0.022 0.000 0.908 101 L HN -0.021 nan 8.230 nan 0.000 0.438 102 A N -1.544 121.264 122.820 -0.020 0.000 2.275 102 A HA 0.149 4.469 4.320 0.001 0.000 0.212 102 A C 0.989 178.563 177.584 -0.017 0.000 1.201 102 A CA -0.070 51.957 52.037 -0.017 0.000 0.843 102 A CB 0.007 18.998 19.000 -0.015 0.000 0.873 102 A HN 0.221 nan 8.150 nan 0.000 0.492 103 S N 0.885 116.574 115.700 -0.019 0.000 2.537 103 S HA 0.555 5.025 4.470 0.001 0.000 0.275 103 S C 0.554 175.136 174.600 -0.030 0.000 1.272 103 S CA -0.185 58.004 58.200 -0.019 0.000 1.050 103 S CB 1.182 64.374 63.200 -0.014 0.000 0.961 103 S HN 0.648 nan 8.310 nan 0.000 0.496 104 A N 4.724 127.526 122.820 -0.029 0.000 2.425 104 A HA 0.450 4.770 4.320 0.001 0.000 0.242 104 A C -2.461 175.089 177.584 -0.057 0.000 1.077 104 A CA -1.192 50.822 52.037 -0.038 0.000 0.781 104 A CB -0.552 18.430 19.000 -0.030 0.000 1.020 104 A HN 0.479 nan 8.150 nan 0.000 0.494 105 P HA 0.326 nan 4.420 nan 0.000 0.268 105 P C 1.037 178.283 177.300 -0.090 0.000 1.205 105 P CA 1.655 64.700 63.100 -0.091 0.000 0.771 105 P CB 0.859 32.512 31.700 -0.078 0.000 0.858 106 G N 1.388 110.117 108.800 -0.119 0.000 2.284 106 G HA2 -0.211 3.749 3.960 0.001 0.000 0.216 106 G HA3 -0.211 3.749 3.960 0.001 0.000 0.216 106 G C 0.358 175.200 174.900 -0.097 0.000 1.009 106 G CA 0.214 45.253 45.100 -0.103 0.000 0.625 106 G HN 0.788 nan 8.290 nan 0.000 0.501 107 S N 0.436 116.086 115.700 -0.084 0.000 2.652 107 S HA 0.724 5.195 4.470 0.001 0.000 0.270 107 S C 1.606 176.174 174.600 -0.053 0.000 1.243 107 S CA -0.177 57.990 58.200 -0.055 0.000 0.999 107 S CB 1.591 64.774 63.200 -0.029 0.000 0.973 107 S HN 0.377 nan 8.310 nan 0.000 0.544 108 I N 0.855 121.434 120.570 0.014 0.000 2.142 108 I HA -0.187 3.983 4.170 0.001 0.000 0.240 108 I C 2.960 179.164 176.117 0.144 0.000 1.078 108 I CA 1.412 62.789 61.300 0.128 0.000 1.343 108 I CB -0.414 37.686 38.000 0.167 0.000 1.046 108 I HN 0.691 nan 8.210 nan 0.000 0.405 109 R N 0.693 121.246 120.500 0.089 0.000 2.096 109 R HA -0.092 4.249 4.340 0.001 0.000 0.235 109 R C 2.439 178.744 176.300 0.009 0.000 1.127 109 R CA 1.338 57.482 56.100 0.074 0.000 0.968 109 R CB -0.667 29.662 30.300 0.048 0.000 0.861 109 R HN 0.470 nan 8.270 nan 0.000 0.440 110 G N 0.962 109.741 108.800 -0.036 0.000 2.450 110 G HA2 -0.239 3.721 3.960 0.001 0.000 0.220 110 G HA3 -0.239 3.721 3.960 0.001 0.000 0.220 110 G C 0.799 175.608 174.900 -0.152 0.000 1.130 110 G CA 0.993 46.047 45.100 -0.076 0.000 0.760 110 G HN 0.243 nan 8.290 nan 0.000 0.557 111 D N -0.653 119.577 120.400 -0.284 0.000 2.327 111 D HA 0.111 4.751 4.640 0.001 0.000 0.205 111 D C 1.274 177.154 176.300 -0.699 0.000 0.989 111 D CA 0.395 54.048 54.000 -0.579 0.000 0.873 111 D CB 0.112 40.348 40.800 -0.940 0.000 0.955 111 D HN 0.424 nan 8.370 nan 0.000 0.515 112 F N -0.094 119.851 119.950 -0.009 0.000 2.834 112 F HA 0.341 4.868 4.527 0.001 0.000 0.332 112 F C 1.408 177.206 175.800 -0.003 0.000 1.056 112 F CA -0.426 57.572 58.000 -0.004 0.000 1.178 112 F CB 0.436 39.438 39.000 0.002 0.000 1.037 112 F HN -0.217 nan 8.300 nan 0.000 0.580 113 G N 0.012 108.898 108.800 0.143 0.000 2.537 113 G HA2 0.531 4.492 3.960 0.001 0.000 0.323 113 G HA3 0.531 4.492 3.960 0.001 0.000 0.323 113 G C 0.166 175.084 174.900 0.029 0.000 1.207 113 G CA 0.071 45.220 45.100 0.081 0.000 0.976 113 G HN 0.067 nan 8.290 nan 0.000 0.487 114 V N -3.649 116.272 119.914 0.011 0.000 3.309 114 V HA 0.356 4.476 4.120 0.001 0.000 0.268 114 V C -0.160 175.919 176.094 -0.026 0.000 1.631 114 V CA 0.347 62.642 62.300 -0.008 0.000 1.018 114 V CB 0.706 32.525 31.823 -0.005 0.000 0.841 114 V HN 0.526 nan 8.190 nan 0.000 0.418 115 D N 0.408 120.785 120.400 -0.037 0.000 2.375 115 D HA 0.427 5.068 4.640 0.001 0.000 0.247 115 D C 0.994 177.241 176.300 -0.089 0.000 1.061 115 D CA -0.131 53.830 54.000 -0.065 0.000 0.834 115 D CB 2.919 43.672 40.800 -0.079 0.000 1.247 115 D HN -0.063 nan 8.370 nan 0.000 0.489 116 V N 3.551 123.404 119.914 -0.103 0.000 2.469 116 V HA -0.142 3.979 4.120 0.001 0.000 0.251 116 V C 2.283 178.265 176.094 -0.188 0.000 1.064 116 V CA 2.214 64.432 62.300 -0.136 0.000 1.066 116 V CB -0.399 31.334 31.823 -0.151 0.000 0.667 116 V HN 0.751 nan 8.190 nan 0.000 0.461 117 G N -0.287 108.388 108.800 -0.207 0.000 2.464 117 G HA2 -0.091 3.870 3.960 0.001 0.000 0.217 117 G HA3 -0.091 3.870 3.960 0.001 0.000 0.217 117 G C 1.048 175.714 174.900 -0.391 0.000 1.138 117 G CA -0.036 44.886 45.100 -0.296 0.000 0.793 117 G HN 0.381 nan 8.290 nan 0.000 0.539 118 R N 1.251 121.591 120.500 -0.267 0.000 2.724 118 R HA 0.146 4.487 4.340 0.001 0.000 0.284 118 R C -0.456 175.811 176.300 -0.055 0.000 1.481 118 R CA -0.388 55.588 56.100 -0.206 0.000 1.652 118 R CB 0.214 30.419 30.300 -0.159 0.000 1.175 118 R HN 0.401 nan 8.270 nan 0.000 0.613 119 N N 1.047 119.735 118.700 -0.021 0.000 2.451 119 N HA 0.065 4.806 4.740 0.001 0.000 0.264 119 N C 0.737 176.293 175.510 0.077 0.000 1.167 119 N CA -0.461 52.603 53.050 0.025 0.000 0.898 119 N CB -0.094 38.393 38.487 -0.000 0.000 1.176 119 N HN 0.295 nan 8.380 nan 0.000 0.507 120 I N -1.575 119.054 120.570 0.098 0.000 4.154 120 I HA -0.382 3.789 4.170 0.001 0.000 0.103 120 I C 0.481 176.654 176.117 0.093 0.000 0.534 120 I CA 1.838 63.196 61.300 0.096 0.000 1.134 120 I CB -0.935 37.118 38.000 0.087 0.000 1.004 120 I HN 0.548 nan 8.210 nan 0.000 0.192 121 I N -1.240 119.387 120.570 0.096 0.000 3.006 121 I HA 0.667 4.838 4.170 0.001 0.000 0.306 121 I C -0.157 176.017 176.117 0.095 0.000 1.250 121 I CA -0.181 61.166 61.300 0.079 0.000 0.996 121 I CB 2.223 40.268 38.000 0.074 0.000 1.261 121 I HN 0.092 nan 8.210 nan 0.000 0.442 122 G N 2.327 111.172 108.800 0.075 0.000 2.619 122 G HA2 0.788 4.749 3.960 0.001 0.000 0.296 122 G HA3 0.788 4.749 3.960 0.001 0.000 0.296 122 G C -1.338 173.592 174.900 0.050 0.000 1.334 122 G CA -0.653 44.525 45.100 0.131 0.000 0.934 122 G HN 0.971 nan 8.290 nan 0.000 0.476 123 G N -0.603 108.262 108.800 0.108 0.000 2.703 123 G HA2 0.513 4.474 3.960 0.001 0.000 0.294 123 G HA3 0.513 4.474 3.960 0.001 0.000 0.294 123 G C -0.378 174.604 174.900 0.137 0.000 1.451 123 G CA -0.440 44.693 45.100 0.054 0.000 0.869 123 G HN 0.827 nan 8.290 nan 0.000 0.516 124 S N 0.130 115.925 115.700 0.159 0.000 2.558 124 S HA 0.119 4.589 4.470 0.001 0.000 0.293 124 S C 0.902 175.560 174.600 0.097 0.000 1.292 124 S CA 0.819 59.111 58.200 0.153 0.000 1.063 124 S CB 0.905 64.194 63.200 0.148 0.000 0.831 124 S HN 0.790 nan 8.310 nan 0.000 0.499 125 D N -0.234 120.224 120.400 0.098 0.000 2.340 125 D HA 0.162 4.803 4.640 0.001 0.000 0.217 125 D C 0.277 176.613 176.300 0.059 0.000 1.081 125 D CA -0.189 53.858 54.000 0.078 0.000 0.842 125 D CB 0.042 40.897 40.800 0.092 0.000 0.934 125 D HN 0.396 nan 8.370 nan 0.000 0.511 126 S N -2.222 113.510 115.700 0.053 0.000 2.597 126 S HA 0.207 4.678 4.470 0.001 0.000 0.274 126 S C 0.462 175.084 174.600 0.037 0.000 1.132 126 S CA -0.563 57.661 58.200 0.040 0.000 0.835 126 S CB 1.021 64.244 63.200 0.038 0.000 1.092 126 S HN -0.172 nan 8.310 nan 0.000 0.457 127 V N 1.432 121.363 119.914 0.027 0.000 2.469 127 V HA -0.142 3.979 4.120 0.001 0.000 0.251 127 V C 2.457 178.568 176.094 0.028 0.000 1.064 127 V CA 2.539 64.853 62.300 0.024 0.000 1.066 127 V CB -1.293 30.540 31.823 0.017 0.000 0.667 127 V HN 0.886 nan 8.190 nan 0.000 0.461 128 E N 0.673 120.889 120.200 0.027 0.000 2.001 128 E HA -0.152 4.198 4.350 0.001 0.000 0.195 128 E C 2.470 179.089 176.600 0.032 0.000 1.002 128 E CA 1.746 58.161 56.400 0.025 0.000 0.819 128 E CB -0.777 28.936 29.700 0.020 0.000 0.769 128 E HN 0.486 nan 8.360 nan 0.000 0.454 129 S N 0.674 116.396 115.700 0.037 0.000 2.407 129 S HA -0.257 4.213 4.470 0.001 0.000 0.235 129 S C 1.893 176.533 174.600 0.067 0.000 1.036 129 S CA 1.068 59.296 58.200 0.046 0.000 1.013 129 S CB -0.509 62.725 63.200 0.056 0.000 0.820 129 S HN 0.411 nan 8.310 nan 0.000 0.476 130 A N 3.232 126.095 122.820 0.072 0.000 1.824 130 A HA -0.174 4.147 4.320 0.001 0.000 0.215 130 A C 1.968 179.600 177.584 0.080 0.000 1.209 130 A CA 1.580 53.674 52.037 0.095 0.000 0.614 130 A CB -1.048 17.993 19.000 0.068 0.000 0.852 130 A HN 0.475 nan 8.150 nan 0.000 0.447 131 N N -0.235 118.497 118.700 0.054 0.000 2.089 131 N HA -0.270 4.470 4.740 0.001 0.000 0.198 131 N C 1.881 177.419 175.510 0.047 0.000 1.017 131 N CA 1.973 55.050 53.050 0.044 0.000 0.880 131 N CB -0.556 37.949 38.487 0.029 0.000 1.042 131 N HN 0.653 nan 8.380 nan 0.000 0.446 132 R N 1.266 121.790 120.500 0.041 0.000 2.070 132 R HA -0.096 4.244 4.340 0.001 0.000 0.232 132 R C 1.895 178.222 176.300 0.045 0.000 1.138 132 R CA 1.614 57.735 56.100 0.034 0.000 0.936 132 R CB -0.126 30.189 30.300 0.024 0.000 0.839 132 R HN 0.283 nan 8.270 nan 0.000 0.429 133 E N 0.237 120.467 120.200 0.049 0.000 2.153 133 E HA -0.178 4.172 4.350 0.001 0.000 0.194 133 E C 2.043 178.618 176.600 -0.043 0.000 0.988 133 E CA 1.468 57.880 56.400 0.020 0.000 0.811 133 E CB -0.076 29.615 29.700 -0.016 0.000 0.746 133 E HN 0.444 nan 8.360 nan 0.000 0.466 134 I N 0.991 121.592 120.570 0.052 0.000 2.090 134 I HA -0.284 3.887 4.170 0.001 0.000 0.236 134 I C 2.601 178.841 176.117 0.206 0.000 1.064 134 I CA 1.050 62.451 61.300 0.168 0.000 1.324 134 I CB -0.482 37.601 38.000 0.138 0.000 1.044 134 I HN 0.098 nan 8.210 nan 0.000 0.399 135 A N 0.736 123.629 122.820 0.122 0.000 1.948 135 A HA -0.244 4.077 4.320 0.001 0.000 0.220 135 A C 2.394 180.021 177.584 0.072 0.000 1.177 135 A CA 1.666 53.760 52.037 0.095 0.000 0.636 135 A CB -0.985 18.047 19.000 0.052 0.000 0.815 135 A HN 0.499 nan 8.150 nan 0.000 0.449 136 L N -2.493 118.762 121.223 0.052 0.000 2.083 136 L HA -0.168 4.173 4.340 0.001 0.000 0.209 136 L C 2.210 179.001 176.870 -0.130 0.000 1.083 136 L CA 1.490 56.306 54.840 -0.040 0.000 0.752 136 L CB -0.142 41.901 42.059 -0.026 0.000 0.899 136 L HN 0.667 nan 8.230 nan 0.000 0.433 137 W N -1.732 119.448 121.300 -0.200 0.000 2.808 137 W HA 0.178 4.838 4.660 0.001 0.000 0.266 137 W C 0.235 176.541 176.519 -0.354 0.000 1.247 137 W CA -0.474 56.694 57.345 -0.295 0.000 1.440 137 W CB 0.195 29.409 29.460 -0.410 0.000 1.040 137 W HN -0.161 nan 8.180 nan 0.000 0.606 138 F N 0.832 120.879 119.950 0.161 0.000 2.546 138 F HA 0.409 4.937 4.527 0.001 0.000 0.320 138 F C 0.358 176.188 175.800 0.049 0.000 1.076 138 F CA -1.460 56.604 58.000 0.107 0.000 0.928 138 F CB 1.261 40.325 39.000 0.107 0.000 1.189 138 F HN -0.574 nan 8.300 nan 0.000 0.465 139 K N 3.289 123.817 120.400 0.213 0.000 2.201 139 K HA 0.259 4.579 4.320 0.001 0.000 0.278 139 K C -1.928 174.752 176.600 0.133 0.000 1.027 139 K CA -1.502 54.857 56.287 0.120 0.000 0.909 139 K CB 1.252 33.792 32.500 0.067 0.000 1.062 139 K HN 0.212 nan 8.250 nan 0.000 0.465 140 P HA -0.307 nan 4.420 nan 0.000 0.222 140 P C 0.728 178.059 177.300 0.051 0.000 1.155 140 P CA 1.549 64.686 63.100 0.060 0.000 0.890 140 P CB 0.204 31.927 31.700 0.038 0.000 0.790 141 E N -0.474 119.758 120.200 0.053 0.000 2.502 141 E HA -0.093 4.258 4.350 0.001 0.000 0.194 141 E C 1.033 177.668 176.600 0.057 0.000 1.062 141 E CA 0.698 57.124 56.400 0.042 0.000 0.867 141 E CB -0.691 29.028 29.700 0.033 0.000 0.888 141 E HN 0.402 nan 8.360 nan 0.000 0.510 142 E N 0.639 120.899 120.200 0.101 0.000 2.479 142 E HA 0.224 4.575 4.350 0.001 0.000 0.193 142 E C 0.068 176.712 176.600 0.073 0.000 1.049 142 E CA -0.025 56.464 56.400 0.149 0.000 0.870 142 E CB 0.398 30.291 29.700 0.323 0.000 0.944 142 E HN 0.216 nan 8.360 nan 0.000 0.492 143 L N 1.718 122.945 121.223 0.006 0.000 2.346 143 L HA 0.406 4.747 4.340 0.001 0.000 0.276 143 L C 0.032 176.868 176.870 -0.058 0.000 1.006 143 L CA -0.850 53.936 54.840 -0.089 0.000 0.817 143 L CB 1.665 43.659 42.059 -0.109 0.000 1.272 143 L HN -0.077 nan 8.230 nan 0.000 0.421 144 L N 1.345 122.522 121.223 -0.076 0.000 2.476 144 L HA 0.184 4.525 4.340 0.001 0.000 0.264 144 L C 1.298 178.146 176.870 -0.038 0.000 1.224 144 L CA 0.183 54.994 54.840 -0.048 0.000 0.821 144 L CB 0.616 42.644 42.059 -0.052 0.000 1.101 144 L HN 0.858 nan 8.230 nan 0.000 0.488 145 T N -4.093 110.447 114.554 -0.022 0.000 3.010 145 T HA 0.106 4.456 4.350 0.001 0.000 0.252 145 T C 0.556 175.249 174.700 -0.011 0.000 0.963 145 T CA -0.347 61.743 62.100 -0.016 0.000 0.952 145 T CB 0.289 69.152 68.868 -0.009 0.000 1.182 145 T HN 0.376 nan 8.240 nan 0.000 0.495 146 E N 2.548 122.743 120.200 -0.008 0.000 1.861 146 E HA 0.403 4.754 4.350 0.001 0.000 0.263 146 E C -1.025 175.575 176.600 0.001 0.000 1.137 146 E CA -0.100 56.299 56.400 -0.002 0.000 0.944 146 E CB 1.188 30.888 29.700 0.000 0.000 1.092 146 E HN 0.282 nan 8.360 nan 0.000 0.420 147 V N 4.375 124.292 119.914 0.005 0.000 2.328 147 V HA 0.162 4.282 4.120 0.001 0.000 0.278 147 V C -0.365 175.749 176.094 0.033 0.000 1.021 147 V CA -0.829 61.481 62.300 0.017 0.000 0.838 147 V CB 0.743 32.577 31.823 0.017 0.000 0.999 147 V HN 0.374 nan 8.190 nan 0.000 0.447 148 K N 6.585 127.010 120.400 0.041 0.000 2.464 148 K HA 0.612 4.933 4.320 0.001 0.000 0.252 148 K C -2.306 174.339 176.600 0.074 0.000 1.000 148 K CA -1.387 54.931 56.287 0.053 0.000 0.951 148 K CB 0.886 33.408 32.500 0.037 0.000 1.183 148 K HN 0.421 nan 8.250 nan 0.000 0.445 149 P HA 0.175 nan 4.420 nan 0.000 0.279 149 P C -0.689 176.667 177.300 0.093 0.000 1.276 149 P CA -0.704 62.477 63.100 0.135 0.000 0.801 149 P CB 0.664 32.519 31.700 0.258 0.000 1.127 150 N N 1.432 120.163 118.700 0.051 0.000 2.458 150 N HA -0.014 4.727 4.740 0.001 0.000 0.258 150 N C -1.288 174.234 175.510 0.019 0.000 1.219 150 N CA -1.097 51.962 53.050 0.014 0.000 0.902 150 N CB 0.440 38.911 38.487 -0.026 0.000 1.076 150 N HN 0.226 nan 8.380 nan 0.000 0.455 151 P HA -0.043 nan 4.420 nan 0.000 0.226 151 P C 0.079 177.383 177.300 0.007 0.000 1.153 151 P CA 0.833 63.954 63.100 0.035 0.000 0.777 151 P CB 0.384 32.101 31.700 0.029 0.000 0.794 152 N N -0.448 118.235 118.700 -0.029 0.000 2.461 152 N HA 0.077 4.817 4.740 0.001 0.000 0.188 152 N C 1.653 177.095 175.510 -0.114 0.000 1.134 152 N CA 0.238 53.256 53.050 -0.053 0.000 0.878 152 N CB -0.033 38.424 38.487 -0.050 0.000 0.972 152 N HN 0.287 nan 8.380 nan 0.000 0.456 153 L N -0.647 120.470 121.223 -0.177 0.000 2.145 153 L HA 0.067 4.408 4.340 0.001 0.000 0.201 153 L C -0.079 176.462 176.870 -0.547 0.000 1.075 153 L CA 0.848 55.432 54.840 -0.427 0.000 0.773 153 L CB 0.086 41.775 42.059 -0.616 0.000 0.936 153 L HN 0.011 nan 8.230 nan 0.000 0.451 154 Y N -0.658 119.641 120.300 -0.002 0.000 2.509 154 Y HA 0.367 4.917 4.550 0.001 0.000 0.341 154 Y C 0.243 176.146 175.900 0.004 0.000 1.038 154 Y CA -1.185 56.918 58.100 0.005 0.000 1.089 154 Y CB 1.154 39.623 38.460 0.015 0.000 1.241 154 Y HN -0.082 nan 8.280 nan 0.000 0.468 155 E N 0.000 120.311 120.200 0.185 0.000 2.725 155 E HA 0.000 4.351 4.350 0.001 0.000 0.291 155 E CA 0.000 56.459 56.400 0.099 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