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 1v8c_1_C DATA FIRST_RESID 1 DATA SEQUENCE PKVNLYATFR DLTGKSQLEL PGATVGEVLE NLVRAYPALK EELFEGEGLA DATA SEQUENCE ERVSVFLEGR DVRYLQGLST PLSPGATLDL FPPVAGGGFE RTFGAFPPWL DATA SEQUENCE LERYLEEWGG TREGEGVYRL PGAVVRFREV EPLKVGSLSI PQLRVEVEGE DATA SEQUENCE EAERWFERIA FAASR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.313 177.300 0.021 0.000 1.155 1 P CA 0.000 63.114 63.100 0.022 0.000 0.800 1 P CB 0.000 31.716 31.700 0.027 0.000 0.726 2 K N 1.073 121.486 120.400 0.021 0.000 2.156 2 K HA 0.645 4.991 4.320 0.044 0.000 0.271 2 K C -1.155 175.456 176.600 0.019 0.000 0.995 2 K CA -0.578 55.718 56.287 0.016 0.000 0.890 2 K CB 0.968 33.476 32.500 0.013 0.000 1.073 2 K HN 0.224 nan 8.250 nan 0.000 0.454 3 V N 4.492 124.410 119.914 0.006 0.000 2.444 3 V HA 0.267 4.413 4.120 0.044 0.000 0.294 3 V C -0.721 175.352 176.094 -0.035 0.000 1.022 3 V CA -1.108 61.192 62.300 0.001 0.000 0.850 3 V CB 1.621 33.440 31.823 -0.006 0.000 0.992 3 V HN 0.801 nan 8.190 nan 0.000 0.426 4 N N 4.896 123.579 118.700 -0.029 0.000 2.421 4 N HA 0.611 5.377 4.740 0.044 0.000 0.285 4 N C -0.931 174.447 175.510 -0.219 0.000 1.027 4 N CA -0.332 52.638 53.050 -0.133 0.000 0.918 4 N CB 2.302 40.764 38.487 -0.041 0.000 1.152 4 N HN 0.521 nan 8.380 nan 0.000 0.485 5 L N 2.523 123.526 121.223 -0.367 0.000 2.317 5 L HA 0.508 4.875 4.340 0.044 0.000 0.281 5 L C -0.756 175.782 176.870 -0.552 0.000 1.024 5 L CA -0.798 53.885 54.840 -0.262 0.000 0.810 5 L CB 0.747 42.725 42.059 -0.135 0.000 1.240 5 L HN 0.390 nan 8.230 nan 0.000 0.427 6 Y N 0.854 121.069 120.300 -0.141 0.000 2.598 6 Y HA 0.691 5.266 4.550 0.042 0.000 0.340 6 Y C 0.808 176.671 175.900 -0.060 0.000 1.038 6 Y CA 0.182 58.205 58.100 -0.129 0.000 1.100 6 Y CB 1.788 40.075 38.460 -0.289 0.000 1.281 6 Y HN 0.836 nan 8.280 nan 0.000 0.488 7 A N 0.171 123.102 122.820 0.184 0.000 5.483 7 A HA -0.392 3.954 4.320 0.044 0.000 0.309 7 A C 1.850 179.446 177.584 0.020 0.000 1.898 7 A CA 2.795 54.881 52.037 0.082 0.000 0.716 7 A CB -2.320 16.721 19.000 0.069 0.000 1.309 7 A HN 1.319 nan 8.150 nan 0.000 0.380 8 T N -3.233 111.307 114.554 -0.022 0.000 2.929 8 T HA -0.025 4.351 4.350 0.044 0.000 0.271 8 T C 1.441 176.243 174.700 0.170 0.000 1.085 8 T CA 2.152 64.275 62.100 0.039 0.000 1.125 8 T CB -0.443 68.443 68.868 0.031 0.000 0.874 8 T HN 0.635 nan 8.240 nan 0.000 0.494 9 F N 1.916 121.863 119.950 -0.006 0.000 2.234 9 F HA 0.250 4.802 4.527 0.041 0.000 0.299 9 F C 2.641 178.370 175.800 -0.118 0.000 1.087 9 F CA -0.009 57.957 58.000 -0.057 0.000 1.340 9 F CB -0.810 38.154 39.000 -0.061 0.000 1.031 9 F HN 0.203 nan 8.300 nan 0.000 0.500 10 R N 0.411 120.959 120.500 0.079 0.000 2.115 10 R HA -0.110 4.256 4.340 0.044 0.000 0.226 10 R C 1.655 177.932 176.300 -0.039 0.000 1.100 10 R CA 1.418 57.492 56.100 -0.044 0.000 0.980 10 R CB -0.129 30.126 30.300 -0.075 0.000 0.875 10 R HN 0.121 nan 8.270 nan 0.000 0.445 11 D N 0.582 120.986 120.400 0.007 0.000 2.123 11 D HA -0.128 4.538 4.640 0.044 0.000 0.200 11 D C 1.990 178.294 176.300 0.008 0.000 0.976 11 D CA 0.914 54.918 54.000 0.007 0.000 0.831 11 D CB -0.082 40.733 40.800 0.025 0.000 0.974 11 D HN 0.265 nan 8.370 nan 0.000 0.469 12 L N 0.850 122.089 121.223 0.026 0.000 2.083 12 L HA -0.137 4.229 4.340 0.044 0.000 0.209 12 L C 2.590 179.443 176.870 -0.028 0.000 1.083 12 L CA 1.623 56.478 54.840 0.025 0.000 0.752 12 L CB -0.461 41.632 42.059 0.056 0.000 0.899 12 L HN 0.176 nan 8.230 nan 0.000 0.433 13 T N -4.747 109.700 114.554 -0.177 0.000 3.037 13 T HA 0.181 4.557 4.350 0.044 0.000 0.252 13 T C 1.496 176.057 174.700 -0.231 0.000 1.073 13 T CA 0.519 62.345 62.100 -0.456 0.000 1.091 13 T CB 0.534 68.808 68.868 -0.991 0.000 0.935 13 T HN 0.406 nan 8.240 nan 0.000 0.488 14 G N 1.629 110.351 108.800 -0.131 0.000 2.153 14 G HA2 -0.192 3.795 3.960 0.044 0.000 0.252 14 G HA3 -0.192 3.795 3.960 0.044 0.000 0.252 14 G C -0.138 174.708 174.900 -0.091 0.000 0.994 14 G CA 0.240 45.299 45.100 -0.069 0.000 0.698 14 G HN 0.650 nan 8.290 nan 0.000 0.521 15 K N -0.414 119.891 120.400 -0.159 0.000 2.422 15 K HA 0.656 5.002 4.320 0.044 0.000 0.251 15 K C 0.611 177.111 176.600 -0.167 0.000 0.933 15 K CA -0.448 55.750 56.287 -0.148 0.000 0.798 15 K CB 1.738 34.134 32.500 -0.173 0.000 1.238 15 K HN 0.003 nan 8.250 nan 0.000 0.428 16 S N 0.625 116.235 115.700 -0.150 0.000 2.492 16 S HA 0.024 4.520 4.470 0.044 0.000 0.218 16 S C 0.201 174.675 174.600 -0.210 0.000 1.016 16 S CA 0.289 58.367 58.200 -0.204 0.000 0.916 16 S CB 0.449 63.542 63.200 -0.178 0.000 0.791 16 S HN 0.552 nan 8.310 nan 0.000 0.513 17 Q N 0.207 119.923 119.800 -0.140 0.000 2.353 17 Q HA 0.611 4.978 4.340 0.044 0.000 0.275 17 Q C -2.183 173.778 176.000 -0.065 0.000 1.029 17 Q CA -0.544 55.197 55.803 -0.104 0.000 0.848 17 Q CB 1.251 29.941 28.738 -0.080 0.000 1.390 17 Q HN 0.193 nan 8.270 nan 0.000 0.401 18 L N 1.387 122.584 121.223 -0.043 0.000 2.376 18 L HA 0.600 4.967 4.340 0.044 0.000 0.258 18 L C -1.100 175.774 176.870 0.005 0.000 1.013 18 L CA -1.013 53.824 54.840 -0.006 0.000 0.822 18 L CB 2.329 44.397 42.059 0.015 0.000 1.388 18 L HN 0.616 nan 8.230 nan 0.000 0.413 19 E N 1.929 122.140 120.200 0.018 0.000 2.165 19 E HA 0.726 5.103 4.350 0.044 0.000 0.266 19 E C -1.782 174.833 176.600 0.024 0.000 0.889 19 E CA -0.186 56.225 56.400 0.017 0.000 0.756 19 E CB 1.256 30.964 29.700 0.013 0.000 1.131 19 E HN 0.441 nan 8.360 nan 0.000 0.411 20 L N 5.382 126.619 121.223 0.024 0.000 2.409 20 L HA 0.629 4.995 4.340 0.044 0.000 0.262 20 L C -2.257 174.626 176.870 0.022 0.000 0.992 20 L CA -2.447 52.409 54.840 0.027 0.000 0.817 20 L CB 2.420 44.500 42.059 0.035 0.000 1.350 20 L HN 0.488 nan 8.230 nan 0.000 0.411 21 P HA 0.506 nan 4.420 nan 0.000 0.274 21 P C -0.639 176.673 177.300 0.020 0.000 1.246 21 P CA -0.260 62.850 63.100 0.016 0.000 0.795 21 P CB 1.020 32.727 31.700 0.011 0.000 1.006 22 G N -0.724 108.087 108.800 0.019 0.000 2.277 22 G HA2 0.339 4.325 3.960 0.044 0.000 0.272 22 G HA3 0.339 4.325 3.960 0.044 0.000 0.272 22 G C -0.232 174.680 174.900 0.021 0.000 1.692 22 G CA 0.024 45.137 45.100 0.022 0.000 0.926 22 G HN 0.427 nan 8.290 nan 0.000 0.720 23 A N 0.496 123.328 122.820 0.019 0.000 2.303 23 A HA 0.699 5.045 4.320 0.044 0.000 0.217 23 A C 1.334 178.930 177.584 0.020 0.000 1.205 23 A CA 1.844 53.892 52.037 0.018 0.000 0.875 23 A CB 0.113 19.121 19.000 0.014 0.000 0.910 23 A HN 2.207 nan 8.150 nan 0.000 0.501 24 T N -5.605 108.963 114.554 0.024 0.000 2.864 24 T HA 0.442 4.818 4.350 0.044 0.000 0.299 24 T C 0.787 175.507 174.700 0.033 0.000 1.166 24 T CA 0.082 62.198 62.100 0.026 0.000 1.007 24 T CB 1.199 70.083 68.868 0.026 0.000 1.219 24 T HN -0.012 nan 8.240 nan 0.000 0.506 25 V N 1.610 121.542 119.914 0.031 0.000 2.287 25 V HA -0.032 4.114 4.120 0.044 0.000 0.248 25 V C 2.891 179.017 176.094 0.053 0.000 1.053 25 V CA 2.707 65.025 62.300 0.031 0.000 1.027 25 V CB -1.398 30.432 31.823 0.012 0.000 0.646 25 V HN 1.110 nan 8.190 nan 0.000 0.447 26 G N -0.811 108.032 108.800 0.070 0.000 2.440 26 G HA2 -0.253 3.733 3.960 0.044 0.000 0.218 26 G HA3 -0.253 3.733 3.960 0.044 0.000 0.218 26 G C 1.468 176.446 174.900 0.130 0.000 1.154 26 G CA 0.940 46.121 45.100 0.135 0.000 0.767 26 G HN 0.571 nan 8.290 nan 0.000 0.552 27 E N -0.195 120.049 120.200 0.073 0.000 2.077 27 E HA -0.100 4.276 4.350 0.044 0.000 0.193 27 E C 2.759 179.396 176.600 0.061 0.000 0.989 27 E CA 1.050 57.482 56.400 0.053 0.000 0.800 27 E CB -0.131 29.588 29.700 0.032 0.000 0.746 27 E HN 0.317 nan 8.360 nan 0.000 0.452 28 V N 1.445 121.395 119.914 0.060 0.000 2.358 28 V HA -0.245 3.902 4.120 0.044 0.000 0.246 28 V C 2.294 178.433 176.094 0.075 0.000 1.047 28 V CA 1.422 63.755 62.300 0.054 0.000 1.035 28 V CB -0.402 31.446 31.823 0.042 0.000 0.658 28 V HN 0.271 nan 8.190 nan 0.000 0.452 29 L N -0.441 120.845 121.223 0.107 0.000 2.141 29 L HA -0.165 4.202 4.340 0.044 0.000 0.209 29 L C 2.542 179.581 176.870 0.281 0.000 1.094 29 L CA 1.494 56.423 54.840 0.148 0.000 0.763 29 L CB -0.596 41.516 42.059 0.088 0.000 0.908 29 L HN 0.395 nan 8.230 nan 0.000 0.437 30 E N -0.012 120.337 120.200 0.248 0.000 2.106 30 E HA -0.176 4.201 4.350 0.044 0.000 0.192 30 E C 1.844 178.481 176.600 0.062 0.000 0.984 30 E CA 0.821 57.284 56.400 0.106 0.000 0.806 30 E CB -0.011 29.686 29.700 -0.006 0.000 0.750 30 E HN 0.449 nan 8.360 nan 0.000 0.458 31 N N 0.806 119.542 118.700 0.060 0.000 2.270 31 N HA -0.119 4.647 4.740 0.044 0.000 0.181 31 N C 1.831 177.373 175.510 0.054 0.000 1.016 31 N CA 0.487 53.559 53.050 0.037 0.000 0.870 31 N CB -0.122 38.383 38.487 0.031 0.000 0.979 31 N HN 0.113 nan 8.380 nan 0.000 0.431 32 L N 0.896 122.167 121.223 0.080 0.000 2.046 32 L HA -0.046 4.320 4.340 0.044 0.000 0.208 32 L C 1.885 178.825 176.870 0.117 0.000 1.077 32 L CA 1.308 56.207 54.840 0.098 0.000 0.747 32 L CB -0.525 41.564 42.059 0.050 0.000 0.896 32 L HN -0.122 nan 8.230 nan 0.000 0.432 33 V N -0.243 119.737 119.914 0.110 0.000 2.667 33 V HA -0.183 3.963 4.120 0.044 0.000 0.252 33 V C 2.675 178.791 176.094 0.038 0.000 1.065 33 V CA 1.601 63.959 62.300 0.097 0.000 1.083 33 V CB -0.729 31.176 31.823 0.138 0.000 0.692 33 V HN 0.440 nan 8.190 nan 0.000 0.468 34 R N 0.188 120.695 120.500 0.011 0.000 2.090 34 R HA -0.029 4.337 4.340 0.044 0.000 0.228 34 R C 2.417 178.669 176.300 -0.080 0.000 1.110 34 R CA 1.345 57.425 56.100 -0.033 0.000 0.973 34 R CB -0.434 29.846 30.300 -0.034 0.000 0.869 34 R HN 0.523 nan 8.270 nan 0.000 0.440 35 A N 0.186 122.958 122.820 -0.080 0.000 1.929 35 A HA -0.079 4.268 4.320 0.044 0.000 0.216 35 A C 0.230 177.452 177.584 -0.604 0.000 1.176 35 A CA 0.947 52.824 52.037 -0.267 0.000 0.628 35 A CB 0.059 18.997 19.000 -0.104 0.000 0.816 35 A HN 0.286 nan 8.150 nan 0.000 0.444 36 Y N -1.644 118.641 120.300 -0.025 0.000 2.681 36 Y HA 0.350 4.926 4.550 0.043 0.000 0.347 36 Y C -2.160 173.725 175.900 -0.024 0.000 1.029 36 Y CA -2.104 55.980 58.100 -0.027 0.000 1.279 36 Y CB 1.142 39.577 38.460 -0.042 0.000 1.096 36 Y HN 0.131 nan 8.280 nan 0.000 0.580 37 P HA -0.260 nan 4.420 nan 0.000 0.218 37 P C 1.497 178.831 177.300 0.056 0.000 1.146 37 P CA 2.044 65.165 63.100 0.035 0.000 0.813 37 P CB 0.393 32.095 31.700 0.003 0.000 0.778 38 A N -0.841 122.025 122.820 0.077 0.000 2.076 38 A HA -0.156 4.191 4.320 0.044 0.000 0.220 38 A C 1.978 179.596 177.584 0.056 0.000 1.160 38 A CA 1.303 53.382 52.037 0.071 0.000 0.653 38 A CB -1.492 17.560 19.000 0.087 0.000 0.801 38 A HN 0.197 nan 8.150 nan 0.000 0.455 39 L N -0.917 120.329 121.223 0.038 0.000 2.554 39 L HA -0.044 4.322 4.340 0.044 0.000 0.226 39 L C 2.265 179.142 176.870 0.012 0.000 1.137 39 L CA 0.742 55.556 54.840 -0.044 0.000 0.863 39 L CB -0.342 41.620 42.059 -0.161 0.000 0.985 39 L HN 0.488 nan 8.230 nan 0.000 0.451 40 K N 1.514 121.958 120.400 0.073 0.000 2.001 40 K HA -0.264 4.082 4.320 0.044 0.000 0.223 40 K C 1.436 178.133 176.600 0.163 0.000 1.055 40 K CA 2.174 58.542 56.287 0.136 0.000 0.965 40 K CB -0.090 32.457 32.500 0.080 0.000 0.730 40 K HN 0.365 nan 8.250 nan 0.000 0.449 41 E N -0.251 120.014 120.200 0.108 0.000 2.511 41 E HA -0.067 4.309 4.350 0.044 0.000 0.196 41 E C 1.451 178.112 176.600 0.100 0.000 1.066 41 E CA 0.133 56.596 56.400 0.106 0.000 0.871 41 E CB 0.358 30.106 29.700 0.079 0.000 0.863 41 E HN 0.366 nan 8.360 nan 0.000 0.520 42 E N 0.030 120.284 120.200 0.091 0.000 2.276 42 E HA 0.025 4.402 4.350 0.044 0.000 0.193 42 E C 1.895 178.549 176.600 0.090 0.000 0.983 42 E CA 0.433 56.914 56.400 0.136 0.000 0.861 42 E CB 0.399 30.212 29.700 0.187 0.000 0.817 42 E HN 0.305 nan 8.360 nan 0.000 0.485 43 L N -1.014 120.180 121.223 -0.047 0.000 2.425 43 L HA 0.199 4.565 4.340 0.044 0.000 0.215 43 L C 0.347 176.969 176.870 -0.413 0.000 1.065 43 L CA 0.217 54.903 54.840 -0.257 0.000 0.842 43 L CB 0.314 42.111 42.059 -0.437 0.000 1.033 43 L HN -0.082 nan 8.230 nan 0.000 0.474 44 F N -0.423 119.528 119.950 0.002 0.000 2.556 44 F HA 0.465 5.018 4.527 0.043 0.000 0.327 44 F C 0.080 175.884 175.800 0.007 0.000 1.059 44 F CA -0.776 57.224 58.000 0.000 0.000 0.953 44 F CB 1.530 40.524 39.000 -0.009 0.000 1.227 44 F HN -0.282 nan 8.300 nan 0.000 0.478 45 E N 1.223 121.557 120.200 0.224 0.000 2.761 45 E HA 0.513 4.890 4.350 0.044 0.000 0.266 45 E C 0.133 176.799 176.600 0.110 0.000 1.097 45 E CA 0.063 56.536 56.400 0.122 0.000 0.773 45 E CB 0.531 30.273 29.700 0.071 0.000 1.453 45 E HN 0.815 nan 8.360 nan 0.000 0.388 46 G N 4.117 112.970 108.800 0.088 0.000 2.527 46 G HA2 -0.345 3.641 3.960 0.044 0.000 0.262 46 G HA3 -0.345 3.641 3.960 0.044 0.000 0.262 46 G C 0.542 175.466 174.900 0.039 0.000 1.153 46 G CA 0.260 45.386 45.100 0.044 0.000 0.954 46 G HN 0.441 nan 8.290 nan 0.000 0.552 47 E N 1.183 121.406 120.200 0.037 0.000 2.474 47 E HA 0.434 4.811 4.350 0.044 0.000 0.195 47 E C 1.248 177.933 176.600 0.141 0.000 1.039 47 E CA 0.705 57.120 56.400 0.025 0.000 0.881 47 E CB 0.610 30.309 29.700 -0.002 0.000 0.970 47 E HN 0.793 nan 8.360 nan 0.000 0.486 48 G N -0.197 108.705 108.800 0.169 0.000 2.705 48 G HA2 0.553 4.539 3.960 0.044 0.000 0.299 48 G HA3 0.553 4.539 3.960 0.044 0.000 0.299 48 G C -0.638 174.370 174.900 0.181 0.000 1.315 48 G CA -0.846 44.350 45.100 0.161 0.000 1.045 48 G HN 0.016 nan 8.290 nan 0.000 0.517 49 L N 0.671 121.907 121.223 0.022 0.000 2.439 49 L HA 0.411 4.777 4.340 0.044 0.000 0.269 49 L C 1.303 178.140 176.870 -0.056 0.000 1.179 49 L CA -0.596 54.178 54.840 -0.109 0.000 0.828 49 L CB 0.966 42.940 42.059 -0.140 0.000 1.106 49 L HN 0.621 nan 8.230 nan 0.000 0.467 50 A N 2.335 125.110 122.820 -0.075 0.000 2.466 50 A HA 0.077 4.424 4.320 0.044 0.000 0.238 50 A C 1.008 178.582 177.584 -0.017 0.000 1.074 50 A CA -0.349 51.681 52.037 -0.011 0.000 0.774 50 A CB 0.245 19.253 19.000 0.014 0.000 1.015 50 A HN 0.880 nan 8.150 nan 0.000 0.498 51 E N 0.834 121.033 120.200 -0.002 0.000 2.033 51 E HA -0.203 4.174 4.350 0.044 0.000 0.199 51 E C 1.693 178.280 176.600 -0.021 0.000 1.011 51 E CA 2.026 58.417 56.400 -0.014 0.000 0.815 51 E CB -0.135 29.564 29.700 -0.003 0.000 0.755 51 E HN 0.610 nan 8.360 nan 0.000 0.451 52 R N 0.390 120.889 120.500 -0.002 0.000 2.388 52 R HA 0.224 4.590 4.340 0.044 0.000 0.247 52 R C -0.574 175.731 176.300 0.010 0.000 0.931 52 R CA -0.145 55.953 56.100 -0.003 0.000 1.082 52 R CB 0.194 30.497 30.300 0.005 0.000 1.135 52 R HN 0.081 nan 8.270 nan 0.000 0.525 53 V N 0.216 120.143 119.914 0.022 0.000 2.607 53 V HA 0.398 4.544 4.120 0.044 0.000 0.289 53 V C -0.514 175.595 176.094 0.026 0.000 1.053 53 V CA -0.165 62.177 62.300 0.070 0.000 0.996 53 V CB 1.718 33.613 31.823 0.120 0.000 0.995 53 V HN 0.262 nan 8.190 nan 0.000 0.476 54 S N 4.628 120.389 115.700 0.101 0.000 2.454 54 S HA 0.686 5.182 4.470 0.044 0.000 0.306 54 S C -0.817 173.859 174.600 0.127 0.000 1.100 54 S CA -0.487 57.729 58.200 0.027 0.000 1.087 54 S CB 1.637 64.904 63.200 0.112 0.000 1.019 54 S HN 0.633 nan 8.310 nan 0.000 0.480 55 V N 4.388 124.217 119.914 -0.142 0.000 2.483 55 V HA 0.538 4.685 4.120 0.044 0.000 0.297 55 V C -1.307 174.660 176.094 -0.213 0.000 1.027 55 V CA -0.595 61.690 62.300 -0.026 0.000 0.855 55 V CB 0.914 32.700 31.823 -0.061 0.000 0.995 55 V HN 0.791 nan 8.190 nan 0.000 0.424 56 F N 4.928 124.956 119.950 0.130 0.000 2.482 56 F HA 0.651 5.201 4.527 0.037 0.000 0.331 56 F C -0.265 175.585 175.800 0.084 0.000 1.115 56 F CA -0.816 57.243 58.000 0.099 0.000 0.955 56 F CB 1.908 40.987 39.000 0.131 0.000 1.136 56 F HN 0.330 nan 8.300 nan 0.000 0.452 57 L N 3.760 125.110 121.223 0.211 0.000 2.276 57 L HA 0.510 4.877 4.340 0.044 0.000 0.286 57 L C 0.124 177.091 176.870 0.162 0.000 1.024 57 L CA -0.381 54.548 54.840 0.148 0.000 0.826 57 L CB 0.443 42.555 42.059 0.088 0.000 1.211 57 L HN 0.676 nan 8.230 nan 0.000 0.422 58 E N 4.205 124.491 120.200 0.142 0.000 2.360 58 E HA -0.189 4.187 4.350 0.044 0.000 0.238 58 E C 1.036 177.736 176.600 0.166 0.000 1.186 58 E CA 1.379 57.848 56.400 0.116 0.000 0.719 58 E CB -1.345 28.408 29.700 0.089 0.000 1.236 58 E HN 1.216 nan 8.360 nan 0.000 0.386 59 G N -0.933 107.973 108.800 0.177 0.000 2.176 59 G HA2 -0.369 3.617 3.960 0.044 0.000 0.253 59 G HA3 -0.369 3.617 3.960 0.044 0.000 0.253 59 G C 0.202 175.248 174.900 0.244 0.000 0.979 59 G CA 0.269 45.457 45.100 0.147 0.000 0.641 59 G HN 0.310 nan 8.290 nan 0.000 0.530 60 R N 0.794 121.460 120.500 0.276 0.000 2.338 60 R HA 0.355 4.721 4.340 0.044 0.000 0.317 60 R C -0.955 175.432 176.300 0.144 0.000 0.968 60 R CA -0.879 55.328 56.100 0.178 0.000 0.849 60 R CB 1.293 31.639 30.300 0.077 0.000 1.128 60 R HN 0.184 nan 8.270 nan 0.000 0.448 61 D N 3.160 123.571 120.400 0.018 0.000 2.412 61 D HA -0.044 4.622 4.640 0.044 0.000 0.257 61 D C 1.418 177.618 176.300 -0.167 0.000 1.217 61 D CA 0.047 53.821 54.000 -0.375 0.000 0.897 61 D CB 1.329 41.983 40.800 -0.243 0.000 1.132 61 D HN 0.405 nan 8.370 nan 0.000 0.493 62 V N 3.011 122.794 119.914 -0.219 0.000 2.913 62 V HA -0.150 3.996 4.120 0.044 0.000 0.260 62 V C 2.040 178.032 176.094 -0.171 0.000 1.098 62 V CA 1.029 63.250 62.300 -0.131 0.000 1.121 62 V CB -0.567 31.193 31.823 -0.103 0.000 0.714 62 V HN 0.428 nan 8.190 nan 0.000 0.487 63 R N -0.946 119.371 120.500 -0.305 0.000 2.189 63 R HA -0.023 4.343 4.340 0.044 0.000 0.223 63 R C 1.651 177.691 176.300 -0.434 0.000 1.092 63 R CA 1.735 57.591 56.100 -0.406 0.000 0.989 63 R CB -0.325 29.627 30.300 -0.581 0.000 0.876 63 R HN 0.654 nan 8.270 nan 0.000 0.457 64 Y N -0.448 119.777 120.300 -0.125 0.000 2.457 64 Y HA 0.171 4.743 4.550 0.036 0.000 0.263 64 Y C 1.308 177.160 175.900 -0.079 0.000 1.164 64 Y CA 0.023 58.061 58.100 -0.103 0.000 1.274 64 Y CB 0.259 38.647 38.460 -0.121 0.000 1.097 64 Y HN -0.060 nan 8.280 nan 0.000 0.523 65 L N -1.089 120.150 121.223 0.026 0.000 2.613 65 L HA 0.175 4.541 4.340 0.044 0.000 0.200 65 L C 0.674 177.540 176.870 -0.008 0.000 1.467 65 L CA -0.129 54.719 54.840 0.014 0.000 2.933 65 L CB -0.102 41.961 42.059 0.008 0.000 2.750 65 L HN -0.168 nan 8.230 nan 0.000 0.990 66 Q N -0.205 119.585 119.800 -0.016 0.000 2.135 66 Q HA 0.322 4.688 4.340 0.044 0.000 0.231 66 Q C 0.362 176.344 176.000 -0.030 0.000 0.817 66 Q CA 0.425 56.217 55.803 -0.018 0.000 1.073 66 Q CB 1.115 29.850 28.738 -0.005 0.000 1.176 66 Q HN 0.669 nan 8.270 nan 0.000 0.478 67 G N 0.908 109.676 108.800 -0.054 0.000 2.596 67 G HA2 -0.389 3.597 3.960 0.044 0.000 0.295 67 G HA3 -0.389 3.597 3.960 0.044 0.000 0.295 67 G C 0.760 175.639 174.900 -0.034 0.000 1.240 67 G CA 0.308 45.370 45.100 -0.064 0.000 0.985 67 G HN 0.317 nan 8.290 nan 0.000 0.555 68 L N 0.684 121.899 121.223 -0.013 0.000 2.265 68 L HA -0.008 4.359 4.340 0.044 0.000 0.215 68 L C 2.818 179.702 176.870 0.024 0.000 1.117 68 L CA 1.676 56.529 54.840 0.021 0.000 0.782 68 L CB -0.332 41.770 42.059 0.072 0.000 0.914 68 L HN 0.424 nan 8.230 nan 0.000 0.441 69 S N -1.411 114.296 115.700 0.012 0.000 2.593 69 S HA 0.003 4.499 4.470 0.044 0.000 0.217 69 S C 0.830 175.436 174.600 0.010 0.000 0.966 69 S CA 0.038 58.245 58.200 0.012 0.000 0.914 69 S CB -0.183 63.022 63.200 0.007 0.000 0.776 69 S HN 0.328 nan 8.310 nan 0.000 0.523 70 T N 5.566 120.123 114.554 0.006 0.000 2.829 70 T HA 0.129 4.505 4.350 0.044 0.000 0.293 70 T C -2.245 172.465 174.700 0.015 0.000 0.970 70 T CA -0.739 61.366 62.100 0.008 0.000 1.168 70 T CB 0.505 69.375 68.868 0.003 0.000 0.911 70 T HN 0.197 nan 8.240 nan 0.000 0.535 71 P HA 0.454 nan 4.420 nan 0.000 0.277 71 P C -0.719 176.595 177.300 0.023 0.000 1.240 71 P CA -0.625 62.486 63.100 0.019 0.000 0.798 71 P CB 0.839 32.549 31.700 0.017 0.000 0.979 72 L N -1.498 119.739 121.223 0.024 0.000 2.465 72 L HA 0.622 4.988 4.340 0.044 0.000 0.257 72 L C -0.669 176.215 176.870 0.024 0.000 0.988 72 L CA -0.865 53.991 54.840 0.027 0.000 0.827 72 L CB 1.894 43.972 42.059 0.032 0.000 1.397 72 L HN 0.116 nan 8.230 nan 0.000 0.410 73 S N 1.307 117.021 115.700 0.024 0.000 2.632 73 S HA 0.382 4.878 4.470 0.044 0.000 0.267 73 S C -1.916 172.695 174.600 0.019 0.000 1.276 73 S CA -0.821 57.391 58.200 0.020 0.000 0.998 73 S CB 1.147 64.358 63.200 0.018 0.000 0.953 73 S HN 0.650 nan 8.310 nan 0.000 0.547 74 P HA -0.018 nan 4.420 nan 0.000 0.218 74 P C 1.168 178.477 177.300 0.015 0.000 1.148 74 P CA 0.865 63.974 63.100 0.015 0.000 0.822 74 P CB -0.082 31.626 31.700 0.012 0.000 0.784 75 G N -1.285 107.524 108.800 0.015 0.000 3.088 75 G HA2 0.294 4.281 3.960 0.044 0.000 0.212 75 G HA3 0.294 4.281 3.960 0.044 0.000 0.212 75 G C 0.480 175.391 174.900 0.017 0.000 1.173 75 G CA 0.136 45.244 45.100 0.014 0.000 0.779 75 G HN 0.376 nan 8.290 nan 0.000 0.540 76 A N -0.038 122.795 122.820 0.022 0.000 2.386 76 A HA 0.622 4.968 4.320 0.044 0.000 0.248 76 A C 0.240 177.845 177.584 0.035 0.000 1.082 76 A CA 0.246 52.301 52.037 0.030 0.000 0.789 76 A CB 0.486 19.507 19.000 0.035 0.000 1.025 76 A HN 0.129 nan 8.150 nan 0.000 0.490 77 T N 2.035 116.616 114.554 0.046 0.000 2.824 77 T HA 0.553 4.929 4.350 0.044 0.000 0.282 77 T C -0.580 174.171 174.700 0.084 0.000 0.993 77 T CA -0.159 61.975 62.100 0.056 0.000 0.967 77 T CB 0.663 69.563 68.868 0.053 0.000 0.960 77 T HN 0.455 nan 8.240 nan 0.000 0.441 78 L N 2.937 124.212 121.223 0.087 0.000 2.346 78 L HA 0.565 4.931 4.340 0.044 0.000 0.276 78 L C -0.690 176.267 176.870 0.145 0.000 1.006 78 L CA -1.007 53.905 54.840 0.119 0.000 0.817 78 L CB 1.728 43.837 42.059 0.083 0.000 1.272 78 L HN 0.519 nan 8.230 nan 0.000 0.421 79 D N 4.048 124.590 120.400 0.235 0.000 2.308 79 D HA 0.566 5.233 4.640 0.044 0.000 0.242 79 D C -0.650 175.799 176.300 0.249 0.000 1.059 79 D CA -0.091 54.057 54.000 0.247 0.000 0.830 79 D CB 2.106 43.110 40.800 0.340 0.000 1.161 79 D HN 0.204 nan 8.370 nan 0.000 0.494 80 L N 2.299 123.575 121.223 0.088 0.000 2.341 80 L HA 0.566 4.932 4.340 0.044 0.000 0.278 80 L C -0.795 176.111 176.870 0.061 0.000 1.005 80 L CA -0.894 54.075 54.840 0.214 0.000 0.818 80 L CB 0.939 43.154 42.059 0.260 0.000 1.259 80 L HN 0.155 nan 8.230 nan 0.000 0.418 81 F N 3.121 123.225 119.950 0.256 0.000 2.529 81 F HA 0.567 5.118 4.527 0.039 0.000 0.320 81 F C -2.168 173.462 175.800 -0.283 0.000 1.118 81 F CA -2.298 55.685 58.000 -0.027 0.000 0.915 81 F CB 1.829 40.796 39.000 -0.055 0.000 1.161 81 F HN 0.246 nan 8.300 nan 0.000 0.445 82 P HA 0.244 nan 4.420 nan 0.000 0.276 82 P C -2.423 174.787 177.300 -0.152 0.000 1.252 82 P CA -1.591 61.118 63.100 -0.651 0.000 0.802 82 P CB 1.149 32.255 31.700 -0.990 0.000 1.035 83 P HA -0.141 nan 4.420 nan 0.000 0.218 83 P C 0.203 177.501 177.300 -0.003 0.000 1.154 83 P CA 1.493 64.588 63.100 -0.009 0.000 0.872 83 P CB 0.003 31.707 31.700 0.007 0.000 0.790 84 V N -0.674 119.231 119.914 -0.015 0.000 2.266 84 V HA 0.415 4.562 4.120 0.044 0.000 0.271 84 V C 0.896 177.001 176.094 0.019 0.000 1.032 84 V CA -0.091 62.213 62.300 0.007 0.000 0.806 84 V CB 0.510 32.334 31.823 0.002 0.000 1.052 84 V HN 0.008 nan 8.190 nan 0.000 0.449 85 A N 3.286 126.163 122.820 0.095 0.000 2.308 85 A HA 0.690 5.036 4.320 0.044 0.000 0.217 85 A C 1.179 178.875 177.584 0.187 0.000 1.216 85 A CA 0.531 52.702 52.037 0.224 0.000 0.864 85 A CB -0.216 19.066 19.000 0.470 0.000 0.902 85 A HN 1.540 nan 8.150 nan 0.000 0.499 86 G N -2.276 106.551 108.800 0.044 0.000 2.592 86 G HA2 0.242 4.228 3.960 0.044 0.000 0.684 86 G HA3 0.242 4.228 3.960 0.044 0.000 0.684 86 G C 0.558 175.352 174.900 -0.177 0.000 1.291 86 G CA -0.337 44.708 45.100 -0.092 0.000 0.891 86 G HN 1.088 nan 8.290 nan 0.000 0.544 87 G N -0.641 108.026 108.800 -0.222 0.000 3.284 87 G HA2 0.689 4.676 3.960 0.044 0.000 0.236 87 G HA3 0.689 4.676 3.960 0.044 0.000 0.236 87 G C 0.712 175.428 174.900 -0.306 0.000 1.158 87 G CA 1.146 46.129 45.100 -0.196 0.000 0.774 87 G HN 1.970 nan 8.290 nan 0.000 0.545 88 G N -0.758 107.648 108.800 -0.656 0.000 2.579 88 G HA2 0.539 4.526 3.960 0.044 0.000 0.292 88 G HA3 0.539 4.526 3.960 0.044 0.000 0.292 88 G C -1.864 172.325 174.900 -1.185 0.000 1.484 88 G CA -0.804 43.898 45.100 -0.662 0.000 0.813 88 G HN 0.016 nan 8.290 nan 0.000 0.515 89 F N -0.186 119.652 119.950 -0.186 0.000 2.613 89 F HA 0.799 5.355 4.527 0.048 0.000 0.310 89 F C -0.171 175.436 175.800 -0.321 0.000 1.085 89 F CA -0.891 56.856 58.000 -0.422 0.000 0.945 89 F CB 2.858 41.226 39.000 -1.055 0.000 1.298 89 F HN 0.498 nan 8.300 nan 0.000 0.455 90 E N 2.237 122.411 120.200 -0.043 0.000 2.390 90 E HA 0.603 4.980 4.350 0.044 0.000 0.277 90 E C -1.766 175.018 176.600 0.307 0.000 0.939 90 E CA -0.729 55.786 56.400 0.192 0.000 0.769 90 E CB 3.262 33.041 29.700 0.131 0.000 1.251 90 E HN 0.839 nan 8.360 nan 0.000 0.450 91 R N 1.311 122.017 120.500 0.343 0.000 2.634 91 R HA 0.377 4.744 4.340 0.044 0.000 0.263 91 R C -1.455 174.751 176.300 -0.157 0.000 1.060 91 R CA -0.392 55.742 56.100 0.057 0.000 0.898 91 R CB 1.765 32.035 30.300 -0.050 0.000 1.253 91 R HN 0.518 nan 8.270 nan 0.000 0.461 92 T N 3.593 118.006 114.554 -0.235 0.000 2.795 92 T HA 0.507 4.883 4.350 0.044 0.000 0.282 92 T C -1.001 173.510 174.700 -0.315 0.000 0.980 92 T CA -0.065 61.958 62.100 -0.128 0.000 1.012 92 T CB 0.307 69.166 68.868 -0.015 0.000 0.936 92 T HN 0.221 nan 8.240 nan 0.000 0.457 93 F N 1.379 121.388 119.950 0.099 0.000 2.458 93 F HA 0.586 5.138 4.527 0.042 0.000 0.336 93 F C 0.994 176.843 175.800 0.082 0.000 1.114 93 F CA -0.895 57.139 58.000 0.056 0.000 0.987 93 F CB 1.475 40.496 39.000 0.035 0.000 1.130 93 F HN 0.637 nan 8.300 nan 0.000 0.458 94 G N 1.241 110.168 108.800 0.213 0.000 2.372 94 G HA2 0.467 4.453 3.960 0.044 0.000 0.283 94 G HA3 0.467 4.453 3.960 0.044 0.000 0.283 94 G C 0.232 175.227 174.900 0.157 0.000 1.177 94 G CA -0.191 44.999 45.100 0.149 0.000 0.842 94 G HN 1.375 nan 8.290 nan 0.000 0.503 95 A N 0.701 123.601 122.820 0.133 0.000 2.822 95 A HA -0.203 4.143 4.320 0.044 0.000 0.287 95 A C 0.065 177.740 177.584 0.151 0.000 1.479 95 A CA 1.092 53.197 52.037 0.113 0.000 0.779 95 A CB -1.927 17.124 19.000 0.086 0.000 1.022 95 A HN 1.690 nan 8.150 nan 0.000 0.532 96 F N 1.318 121.232 119.950 -0.059 0.000 2.564 96 F HA 0.482 5.038 4.527 0.048 0.000 0.361 96 F C -2.046 173.622 175.800 -0.221 0.000 1.161 96 F CA -2.515 55.377 58.000 -0.179 0.000 1.198 96 F CB 1.344 40.239 39.000 -0.175 0.000 1.424 96 F HN 0.166 nan 8.300 nan 0.000 0.517 97 P HA 0.149 nan 4.420 nan 0.000 0.269 97 P C -2.421 174.443 177.300 -0.727 0.000 1.215 97 P CA -0.949 61.872 63.100 -0.466 0.000 0.780 97 P CB 0.949 32.426 31.700 -0.371 0.000 0.898 98 P HA -0.155 nan 4.420 nan 0.000 0.216 98 P C 1.693 178.747 177.300 -0.411 0.000 1.153 98 P CA 1.685 64.558 63.100 -0.379 0.000 0.858 98 P CB -0.575 31.150 31.700 0.042 0.000 0.789 99 W N -0.271 120.898 121.300 -0.218 0.000 2.374 99 W HA -0.112 4.575 4.660 0.045 0.000 0.288 99 W C 1.318 177.667 176.519 -0.283 0.000 1.218 99 W CA 0.334 57.562 57.345 -0.194 0.000 1.245 99 W CB -1.526 27.860 29.460 -0.124 0.000 1.126 99 W HN -0.076 nan 8.180 nan 0.000 0.545 100 L N 1.481 121.874 121.223 -1.383 0.000 2.095 100 L HA -0.042 4.324 4.340 0.044 0.000 0.204 100 L C 2.577 178.959 176.870 -0.813 0.000 1.080 100 L CA 1.609 55.657 54.840 -1.319 0.000 0.759 100 L CB -1.433 39.681 42.059 -1.575 0.000 0.914 100 L HN 0.016 nan 8.230 nan 0.000 0.439 101 L N -0.118 120.448 121.223 -1.095 0.000 2.046 101 L HA -0.199 4.167 4.340 0.044 0.000 0.208 101 L C 2.318 178.749 176.870 -0.733 0.000 1.077 101 L CA 1.825 56.096 54.840 -0.949 0.000 0.747 101 L CB -0.787 40.528 42.059 -1.241 0.000 0.896 101 L HN 0.413 nan 8.230 nan 0.000 0.432 102 E N -0.659 119.123 120.200 -0.695 0.000 2.110 102 E HA -0.279 4.097 4.350 0.044 0.000 0.193 102 E C 2.294 178.649 176.600 -0.408 0.000 0.988 102 E CA 1.250 57.321 56.400 -0.549 0.000 0.804 102 E CB -0.249 29.322 29.700 -0.216 0.000 0.745 102 E HN 0.470 nan 8.360 nan 0.000 0.458 103 R N 0.069 120.364 120.500 -0.341 0.000 2.091 103 R HA -0.198 4.168 4.340 0.044 0.000 0.238 103 R C 1.958 177.970 176.300 -0.480 0.000 1.136 103 R CA 1.464 57.375 56.100 -0.316 0.000 0.959 103 R CB -0.209 29.925 30.300 -0.277 0.000 0.856 103 R HN 0.186 nan 8.270 nan 0.000 0.437 104 Y N 0.760 120.697 120.300 -0.605 0.000 2.145 104 Y HA -0.168 4.407 4.550 0.042 0.000 0.286 104 Y C 2.178 177.251 175.900 -1.377 0.000 1.145 104 Y CA 1.518 59.005 58.100 -1.021 0.000 1.148 104 Y CB -0.305 37.487 38.460 -1.113 0.000 0.981 104 Y HN 0.032 nan 8.280 nan 0.000 0.507 105 L N -0.330 120.397 121.223 -0.827 0.000 2.079 105 L HA -0.247 4.120 4.340 0.044 0.000 0.210 105 L C 2.189 178.892 176.870 -0.280 0.000 1.081 105 L CA 1.589 56.091 54.840 -0.562 0.000 0.752 105 L CB -0.527 41.136 42.059 -0.661 0.000 0.896 105 L HN 0.295 nan 8.230 nan 0.000 0.433 106 E N -0.196 119.853 120.200 -0.253 0.000 2.072 106 E HA -0.259 4.117 4.350 0.044 0.000 0.191 106 E C 2.081 178.650 176.600 -0.051 0.000 0.985 106 E CA 1.043 57.406 56.400 -0.062 0.000 0.801 106 E CB -0.037 29.639 29.700 -0.041 0.000 0.750 106 E HN 0.443 nan 8.360 nan 0.000 0.452 107 E N 0.103 120.207 120.200 -0.160 0.000 2.153 107 E HA -0.177 4.199 4.350 0.044 0.000 0.194 107 E C 0.938 177.651 176.600 0.189 0.000 0.988 107 E CA 0.830 57.207 56.400 -0.039 0.000 0.811 107 E CB 0.070 29.703 29.700 -0.111 0.000 0.746 107 E HN 0.335 nan 8.360 nan 0.000 0.466 108 W N 0.022 121.385 121.300 0.104 0.000 3.292 108 W HA 0.325 5.009 4.660 0.040 0.000 0.263 108 W C 1.220 177.797 176.519 0.096 0.000 1.318 108 W CA 0.705 58.137 57.345 0.145 0.000 1.663 108 W CB -0.283 29.303 29.460 0.210 0.000 1.114 108 W HN 0.293 nan 8.180 nan 0.000 0.706 109 G N -0.088 108.851 108.800 0.233 0.000 2.141 109 G HA2 -0.191 3.796 3.960 0.044 0.000 0.242 109 G HA3 -0.191 3.796 3.960 0.044 0.000 0.242 109 G C 0.700 175.668 174.900 0.114 0.000 0.982 109 G CA -0.170 45.023 45.100 0.155 0.000 0.662 109 G HN 0.524 nan 8.290 nan 0.000 0.527 110 G N -0.348 108.521 108.800 0.115 0.000 2.569 110 G HA2 0.666 4.652 3.960 0.044 0.000 0.249 110 G HA3 0.666 4.652 3.960 0.044 0.000 0.249 110 G C 0.323 175.337 174.900 0.191 0.000 1.216 110 G CA 0.781 45.958 45.100 0.128 0.000 0.845 110 G HN 1.419 nan 8.290 nan 0.000 0.568 111 T N -1.610 113.031 114.554 0.146 0.000 2.824 111 T HA 0.514 4.890 4.350 0.044 0.000 0.282 111 T C -0.101 174.416 174.700 -0.304 0.000 0.993 111 T CA -0.908 61.189 62.100 -0.006 0.000 0.967 111 T CB 1.875 70.724 68.868 -0.032 0.000 0.960 111 T HN 0.609 nan 8.240 nan 0.000 0.441 112 R N 2.049 122.196 120.500 -0.589 0.000 2.370 112 R HA 0.148 4.514 4.340 0.044 0.000 0.309 112 R C 0.421 176.440 176.300 -0.468 0.000 1.059 112 R CA -0.252 55.233 56.100 -1.025 0.000 0.981 112 R CB 0.375 30.238 30.300 -0.729 0.000 0.972 112 R HN 0.669 nan 8.270 nan 0.000 0.437 113 E N 2.626 122.588 120.200 -0.397 0.000 2.364 113 E HA 0.185 4.561 4.350 0.044 0.000 0.196 113 E C 0.572 177.067 176.600 -0.174 0.000 0.990 113 E CA 0.624 56.898 56.400 -0.209 0.000 0.886 113 E CB 1.137 30.751 29.700 -0.143 0.000 0.866 113 E HN 0.854 nan 8.360 nan 0.000 0.493 114 G N 0.487 109.162 108.800 -0.210 0.000 2.342 114 G HA2 0.086 4.073 3.960 0.044 0.000 0.297 114 G HA3 0.086 4.073 3.960 0.044 0.000 0.297 114 G C -1.501 173.306 174.900 -0.155 0.000 1.313 114 G CA -0.900 44.111 45.100 -0.148 0.000 0.830 114 G HN -0.033 nan 8.290 nan 0.000 0.506 115 E N -0.002 120.130 120.200 -0.113 0.000 2.415 115 E HA 0.382 4.758 4.350 0.044 0.000 0.260 115 E C 1.307 177.764 176.600 -0.239 0.000 1.016 115 E CA 1.129 57.463 56.400 -0.109 0.000 0.924 115 E CB -0.058 29.602 29.700 -0.067 0.000 0.961 115 E HN 1.965 nan 8.360 nan 0.000 0.459 116 G N 2.986 111.526 108.800 -0.434 0.000 2.179 116 G HA2 -0.246 3.740 3.960 0.044 0.000 0.257 116 G HA3 -0.246 3.740 3.960 0.044 0.000 0.257 116 G C -0.186 174.266 174.900 -0.746 0.000 1.010 116 G CA 0.285 44.675 45.100 -1.184 0.000 0.736 116 G HN 0.483 nan 8.290 nan 0.000 0.513 117 V N -0.213 119.534 119.914 -0.279 0.000 2.524 117 V HA 0.666 4.812 4.120 0.044 0.000 0.297 117 V C -0.653 175.446 176.094 0.008 0.000 1.035 117 V CA -1.073 61.177 62.300 -0.082 0.000 0.867 117 V CB 1.507 33.263 31.823 -0.112 0.000 1.004 117 V HN 0.278 nan 8.190 nan 0.000 0.426 118 Y N 2.903 123.212 120.300 0.015 0.000 2.512 118 Y HA 0.669 5.247 4.550 0.046 0.000 0.348 118 Y C 0.416 176.308 175.900 -0.014 0.000 0.990 118 Y CA -0.903 57.213 58.100 0.027 0.000 1.033 118 Y CB 2.499 41.010 38.460 0.085 0.000 1.259 118 Y HN 0.452 nan 8.280 nan 0.000 0.461 119 R N 2.932 123.480 120.500 0.080 0.000 2.532 119 R HA 0.748 5.114 4.340 0.044 0.000 0.295 119 R C -1.434 174.845 176.300 -0.035 0.000 0.968 119 R CA -0.725 55.381 56.100 0.010 0.000 0.916 119 R CB 1.566 31.860 30.300 -0.011 0.000 1.124 119 R HN 0.562 nan 8.270 nan 0.000 0.463 120 L N 2.367 123.504 121.223 -0.145 0.000 2.359 120 L HA 0.507 4.873 4.340 0.044 0.000 0.256 120 L C -2.352 174.441 176.870 -0.128 0.000 1.026 120 L CA -2.573 52.082 54.840 -0.308 0.000 0.828 120 L CB 2.645 44.120 42.059 -0.973 0.000 1.406 120 L HN 0.318 nan 8.230 nan 0.000 0.413 121 P HA 0.096 nan 4.420 nan 0.000 0.262 121 P C 0.514 177.987 177.300 0.290 0.000 1.199 121 P CA 0.762 63.976 63.100 0.191 0.000 0.763 121 P CB 0.478 32.345 31.700 0.279 0.000 0.790 122 G N 2.114 111.021 108.800 0.177 0.000 2.155 122 G HA2 -0.029 3.957 3.960 0.044 0.000 0.257 122 G HA3 -0.029 3.957 3.960 0.044 0.000 0.257 122 G C 0.213 175.226 174.900 0.188 0.000 0.983 122 G CA 0.078 45.288 45.100 0.184 0.000 0.676 122 G HN 0.911 nan 8.290 nan 0.000 0.528 123 A N -1.984 120.902 122.820 0.111 0.000 2.601 123 A HA 0.854 5.200 4.320 0.044 0.000 0.291 123 A C -1.062 176.528 177.584 0.009 0.000 1.075 123 A CA 0.049 52.135 52.037 0.082 0.000 0.671 123 A CB 1.707 20.806 19.000 0.165 0.000 1.277 123 A HN 1.414 nan 8.150 nan 0.000 0.417 124 V N 0.792 120.734 119.914 0.046 0.000 2.531 124 V HA 0.545 4.691 4.120 0.044 0.000 0.301 124 V C -0.660 175.493 176.094 0.099 0.000 1.034 124 V CA -0.560 61.770 62.300 0.050 0.000 0.865 124 V CB 1.642 33.489 31.823 0.040 0.000 0.995 124 V HN 0.757 nan 8.190 nan 0.000 0.424 125 V N 5.978 125.975 119.914 0.138 0.000 2.398 125 V HA 0.570 4.716 4.120 0.044 0.000 0.286 125 V C 0.050 176.295 176.094 0.252 0.000 1.026 125 V CA -0.654 61.782 62.300 0.226 0.000 0.868 125 V CB 1.615 33.588 31.823 0.251 0.000 0.982 125 V HN 0.801 nan 8.190 nan 0.000 0.443 126 R N 4.619 125.259 120.500 0.233 0.000 2.599 126 R HA 0.761 5.127 4.340 0.044 0.000 0.295 126 R C -1.307 175.140 176.300 0.246 0.000 0.963 126 R CA -0.447 55.727 56.100 0.123 0.000 0.883 126 R CB 2.224 32.561 30.300 0.062 0.000 1.171 126 R HN 0.727 nan 8.270 nan 0.000 0.450 127 F N -0.672 119.345 119.950 0.112 0.000 2.601 127 F HA 0.689 5.244 4.527 0.047 0.000 0.309 127 F C -0.919 174.931 175.800 0.083 0.000 1.089 127 F CA -1.198 56.867 58.000 0.108 0.000 0.940 127 F CB 1.825 40.879 39.000 0.089 0.000 1.273 127 F HN 0.345 nan 8.300 nan 0.000 0.450 128 R N 1.553 122.215 120.500 0.270 0.000 2.604 128 R HA 0.334 4.700 4.340 0.044 0.000 0.270 128 R C -1.531 174.878 176.300 0.182 0.000 1.052 128 R CA -0.644 55.553 56.100 0.161 0.000 0.902 128 R CB 2.294 32.641 30.300 0.078 0.000 1.233 128 R HN 0.963 nan 8.270 nan 0.000 0.455 129 E N 2.331 122.620 120.200 0.149 0.000 2.360 129 E HA 0.207 4.583 4.350 0.044 0.000 0.269 129 E C 0.020 176.678 176.600 0.097 0.000 1.022 129 E CA -0.347 56.127 56.400 0.123 0.000 0.887 129 E CB 1.387 31.149 29.700 0.103 0.000 0.990 129 E HN 0.398 nan 8.360 nan 0.000 0.426 130 V N -0.591 119.378 119.914 0.093 0.000 3.182 130 V HA 0.389 4.535 4.120 0.044 0.000 0.311 130 V C -0.045 176.086 176.094 0.062 0.000 1.221 130 V CA -1.222 61.122 62.300 0.073 0.000 1.060 130 V CB 1.602 33.469 31.823 0.074 0.000 1.164 130 V HN 0.418 nan 8.190 nan 0.000 0.466 131 E N 2.937 123.168 120.200 0.050 0.000 2.465 131 E HA 0.216 4.592 4.350 0.044 0.000 0.260 131 E C -2.286 174.341 176.600 0.046 0.000 0.980 131 E CA -1.166 55.260 56.400 0.043 0.000 0.927 131 E CB 0.125 29.846 29.700 0.035 0.000 0.934 131 E HN 0.671 nan 8.360 nan 0.000 0.459 132 P HA 0.151 nan 4.420 nan 0.000 0.274 132 P C -0.094 177.230 177.300 0.039 0.000 1.237 132 P CA -0.296 62.832 63.100 0.047 0.000 0.793 132 P CB 0.876 32.604 31.700 0.047 0.000 0.977 133 L N 0.953 122.199 121.223 0.040 0.000 2.399 133 L HA 0.443 4.809 4.340 0.044 0.000 0.266 133 L C 0.799 177.687 176.870 0.030 0.000 1.114 133 L CA -0.561 54.298 54.840 0.033 0.000 0.804 133 L CB 0.451 42.529 42.059 0.032 0.000 1.146 133 L HN 0.363 nan 8.230 nan 0.000 0.451 134 K N 1.228 121.643 120.400 0.025 0.000 2.376 134 K HA 0.598 4.944 4.320 0.044 0.000 0.257 134 K C -1.611 175.001 176.600 0.021 0.000 0.939 134 K CA -0.420 55.882 56.287 0.023 0.000 0.809 134 K CB 1.802 34.315 32.500 0.021 0.000 1.121 134 K HN 0.281 nan 8.250 nan 0.000 0.425 135 V N 4.909 124.836 119.914 0.021 0.000 2.419 135 V HA 0.539 4.685 4.120 0.044 0.000 0.287 135 V C 0.712 176.816 176.094 0.018 0.000 1.017 135 V CA 0.035 62.346 62.300 0.019 0.000 0.844 135 V CB 0.537 32.372 31.823 0.020 0.000 1.011 135 V HN 1.085 nan 8.190 nan 0.000 0.429 136 G N 5.236 114.045 108.800 0.015 0.000 2.622 136 G HA2 -0.301 3.686 3.960 0.044 0.000 0.307 136 G HA3 -0.301 3.686 3.960 0.044 0.000 0.307 136 G C 0.946 175.855 174.900 0.015 0.000 1.226 136 G CA 0.592 45.700 45.100 0.014 0.000 0.997 136 G HN 0.803 nan 8.290 nan 0.000 0.551 137 S N 0.093 115.802 115.700 0.015 0.000 2.605 137 S HA 0.363 4.860 4.470 0.044 0.000 0.217 137 S C 0.413 175.024 174.600 0.019 0.000 0.958 137 S CA 0.511 58.721 58.200 0.016 0.000 0.919 137 S CB 0.085 63.294 63.200 0.014 0.000 0.780 137 S HN 0.726 nan 8.310 nan 0.000 0.507 138 L N 1.930 123.166 121.223 0.021 0.000 2.282 138 L HA 0.552 4.918 4.340 0.044 0.000 0.288 138 L C -0.119 176.768 176.870 0.028 0.000 1.033 138 L CA -0.066 54.789 54.840 0.025 0.000 0.807 138 L CB 1.577 43.651 42.059 0.026 0.000 1.209 138 L HN -0.082 nan 8.230 nan 0.000 0.423 139 S N 6.057 121.776 115.700 0.031 0.000 2.422 139 S HA 0.595 5.092 4.470 0.044 0.000 0.308 139 S C -0.375 174.251 174.600 0.042 0.000 1.097 139 S CA -0.627 57.594 58.200 0.035 0.000 1.099 139 S CB 0.037 63.257 63.200 0.034 0.000 0.976 139 S HN 0.536 nan 8.310 nan 0.000 0.471 140 I N 7.137 127.734 120.570 0.044 0.000 2.307 140 I HA 0.330 4.526 4.170 0.044 0.000 0.289 140 I C -2.207 173.946 176.117 0.060 0.000 1.021 140 I CA -2.478 58.854 61.300 0.052 0.000 1.224 140 I CB 1.445 39.474 38.000 0.049 0.000 1.376 140 I HN 0.405 nan 8.210 nan 0.000 0.470 141 P HA 0.038 nan 4.420 nan 0.000 0.267 141 P C -0.999 176.354 177.300 0.088 0.000 1.200 141 P CA -0.087 63.058 63.100 0.075 0.000 0.772 141 P CB 0.490 32.236 31.700 0.076 0.000 0.855 142 Q N 1.518 121.373 119.800 0.093 0.000 2.347 142 Q HA 0.554 4.921 4.340 0.044 0.000 0.271 142 Q C -1.321 174.761 176.000 0.136 0.000 1.064 142 Q CA -0.818 55.053 55.803 0.114 0.000 0.800 142 Q CB 2.682 31.472 28.738 0.087 0.000 1.304 142 Q HN 0.275 nan 8.270 nan 0.000 0.438 143 L N 1.962 123.302 121.223 0.195 0.000 2.372 143 L HA 0.454 4.820 4.340 0.044 0.000 0.274 143 L C -0.647 176.394 176.870 0.284 0.000 0.988 143 L CA -0.253 54.723 54.840 0.227 0.000 0.833 143 L CB 1.578 43.762 42.059 0.209 0.000 1.236 143 L HN 0.519 nan 8.230 nan 0.000 0.410 144 R N 4.304 124.948 120.500 0.239 0.000 2.234 144 R HA 0.634 5.000 4.340 0.044 0.000 0.324 144 R C -1.565 174.929 176.300 0.324 0.000 1.054 144 R CA -0.373 55.866 56.100 0.232 0.000 0.912 144 R CB 0.797 31.195 30.300 0.162 0.000 1.030 144 R HN 0.549 nan 8.270 nan 0.000 0.455 145 V N 4.570 124.718 119.914 0.391 0.000 2.448 145 V HA 0.327 4.473 4.120 0.044 0.000 0.295 145 V C -0.379 175.970 176.094 0.425 0.000 1.025 145 V CA -0.662 61.915 62.300 0.462 0.000 0.859 145 V CB 1.568 33.746 31.823 0.591 0.000 0.988 145 V HN 0.808 nan 8.190 nan 0.000 0.431 146 E N 3.661 124.071 120.200 0.351 0.000 2.234 146 E HA 0.722 5.098 4.350 0.044 0.000 0.266 146 E C -1.947 174.816 176.600 0.271 0.000 0.877 146 E CA -0.522 56.041 56.400 0.272 0.000 0.758 146 E CB 2.352 32.150 29.700 0.163 0.000 1.170 146 E HN 0.464 nan 8.360 nan 0.000 0.415 147 V N 3.818 123.889 119.914 0.262 0.000 2.531 147 V HA 0.433 4.579 4.120 0.044 0.000 0.301 147 V C -0.555 175.618 176.094 0.132 0.000 1.034 147 V CA -0.773 61.677 62.300 0.250 0.000 0.865 147 V CB 1.661 33.721 31.823 0.395 0.000 0.995 147 V HN 0.723 nan 8.190 nan 0.000 0.424 148 E N 2.164 122.421 120.200 0.095 0.000 2.312 148 E HA 0.834 5.211 4.350 0.044 0.000 0.267 148 E C -0.004 176.631 176.600 0.059 0.000 0.894 148 E CA -0.547 55.869 56.400 0.026 0.000 0.773 148 E CB 2.704 32.404 29.700 -0.000 0.000 1.241 148 E HN 1.113 nan 8.360 nan 0.000 0.432 149 G N 1.245 110.066 108.800 0.035 0.000 2.381 149 G HA2 -0.172 3.814 3.960 0.044 0.000 0.672 149 G HA3 -0.172 3.814 3.960 0.044 0.000 0.672 149 G C 0.247 175.193 174.900 0.077 0.000 1.324 149 G CA -0.210 44.927 45.100 0.061 0.000 0.975 149 G HN 0.565 nan 8.290 nan 0.000 0.593 150 E N -0.286 119.961 120.200 0.078 0.000 2.097 150 E HA -0.102 4.274 4.350 0.044 0.000 0.196 150 E C 1.650 178.307 176.600 0.095 0.000 1.000 150 E CA 2.201 58.644 56.400 0.072 0.000 0.804 150 E CB 0.121 29.859 29.700 0.064 0.000 0.740 150 E HN 0.413 nan 8.360 nan 0.000 0.454 151 E N -0.773 119.520 120.200 0.155 0.000 2.423 151 E HA 0.217 4.593 4.350 0.044 0.000 0.198 151 E C 1.009 177.758 176.600 0.247 0.000 1.038 151 E CA 0.441 56.938 56.400 0.161 0.000 1.011 151 E CB 0.634 30.458 29.700 0.207 0.000 1.118 151 E HN 0.332 nan 8.360 nan 0.000 0.451 152 A N 1.084 124.051 122.820 0.244 0.000 1.908 152 A HA -0.251 4.095 4.320 0.044 0.000 0.218 152 A C 2.144 179.901 177.584 0.289 0.000 1.181 152 A CA 1.754 53.984 52.037 0.322 0.000 0.627 152 A CB -0.253 18.904 19.000 0.262 0.000 0.818 152 A HN 0.330 nan 8.150 nan 0.000 0.445 153 E N -0.317 119.943 120.200 0.100 0.000 2.038 153 E HA -0.235 4.141 4.350 0.044 0.000 0.195 153 E C 2.294 178.586 176.600 -0.512 0.000 1.000 153 E CA 1.352 57.442 56.400 -0.516 0.000 0.803 153 E CB -0.137 29.121 29.700 -0.737 0.000 0.750 153 E HN 0.604 nan 8.360 nan 0.000 0.448 154 R N -0.716 119.578 120.500 -0.343 0.000 2.092 154 R HA -0.120 4.246 4.340 0.044 0.000 0.231 154 R C 2.155 178.219 176.300 -0.393 0.000 1.119 154 R CA 1.603 57.460 56.100 -0.405 0.000 0.970 154 R CB -0.321 29.742 30.300 -0.395 0.000 0.864 154 R HN 0.377 nan 8.270 nan 0.000 0.440 155 W N -0.055 121.178 121.300 -0.111 0.000 2.388 155 W HA -0.117 4.571 4.660 0.046 0.000 0.294 155 W C 1.995 178.508 176.519 -0.010 0.000 1.212 155 W CA 0.282 57.588 57.345 -0.065 0.000 1.271 155 W CB -0.340 29.150 29.460 0.050 0.000 1.126 155 W HN 0.022 nan 8.180 nan 0.000 0.535 156 F N 1.712 121.720 119.950 0.096 0.000 2.134 156 F HA -0.244 4.312 4.527 0.048 0.000 0.299 156 F C 2.296 178.051 175.800 -0.075 0.000 1.097 156 F CA 1.775 59.810 58.000 0.058 0.000 1.264 156 F CB -0.230 38.780 39.000 0.017 0.000 1.001 156 F HN -0.256 nan 8.300 nan 0.000 0.479 157 E N 0.377 120.371 120.200 -0.343 0.000 2.106 157 E HA -0.205 4.171 4.350 0.044 0.000 0.192 157 E C 2.305 178.717 176.600 -0.313 0.000 0.984 157 E CA 0.807 56.897 56.400 -0.516 0.000 0.806 157 E CB -0.515 28.569 29.700 -1.026 0.000 0.750 157 E HN 0.466 nan 8.360 nan 0.000 0.458 158 R N 0.523 120.859 120.500 -0.274 0.000 2.115 158 R HA -0.037 4.329 4.340 0.044 0.000 0.230 158 R C 2.382 178.658 176.300 -0.041 0.000 1.111 158 R CA 0.717 56.667 56.100 -0.251 0.000 0.976 158 R CB -0.128 29.837 30.300 -0.558 0.000 0.870 158 R HN 0.136 nan 8.270 nan 0.000 0.445 159 I N 0.388 120.949 120.570 -0.015 0.000 2.315 159 I HA -0.207 3.990 4.170 0.044 0.000 0.248 159 I C 2.494 178.315 176.117 -0.493 0.000 1.117 159 I CA 1.091 62.347 61.300 -0.073 0.000 1.404 159 I CB -0.315 37.675 38.000 -0.016 0.000 1.071 159 I HN 0.228 nan 8.210 nan 0.000 0.419 160 A N 0.827 123.379 122.820 -0.447 0.000 1.933 160 A HA -0.271 4.075 4.320 0.044 0.000 0.218 160 A C 2.232 179.625 177.584 -0.318 0.000 1.175 160 A CA 1.528 53.334 52.037 -0.386 0.000 0.628 160 A CB -0.973 17.884 19.000 -0.238 0.000 0.814 160 A HN 0.488 nan 8.150 nan 0.000 0.444 161 F N 1.124 120.883 119.950 -0.317 0.000 2.102 161 F HA -0.084 4.450 4.527 0.010 0.000 0.298 161 F C 2.475 178.087 175.800 -0.313 0.000 1.105 161 F CA 1.416 59.275 58.000 -0.236 0.000 1.239 161 F CB -0.554 38.342 39.000 -0.174 0.000 0.991 161 F HN 0.243 nan 8.300 nan 0.000 0.474 162 A N 0.707 123.273 122.820 -0.423 0.000 1.908 162 A HA -0.108 4.238 4.320 0.044 0.000 0.218 162 A C 2.424 179.521 177.584 -0.812 0.000 1.181 162 A CA 2.021 53.597 52.037 -0.768 0.000 0.627 162 A CB -1.667 16.724 19.000 -1.015 0.000 0.818 162 A HN 0.585 nan 8.150 nan 0.000 0.445 163 A N 0.230 122.356 122.820 -1.155 0.000 1.933 163 A HA -0.081 4.265 4.320 0.044 0.000 0.218 163 A C 2.429 179.637 177.584 -0.627 0.000 1.175 163 A CA 2.213 53.425 52.037 -1.376 0.000 0.628 163 A CB -0.930 16.941 19.000 -1.883 0.000 0.814 163 A HN 1.095 nan 8.150 nan 0.000 0.444 164 S N -0.623 114.769 115.700 -0.513 0.000 2.515 164 S HA 0.026 4.522 4.470 0.044 0.000 0.231 164 S C 1.158 175.571 174.600 -0.312 0.000 0.987 164 S CA -0.111 57.893 58.200 -0.327 0.000 0.936 164 S CB -0.186 62.853 63.200 -0.269 0.000 0.766 164 S HN 0.442 nan 8.310 nan 0.000 0.528 165 R N 0.000 120.265 120.500 -0.391 0.000 2.786 165 R HA 0.000 4.366 4.340 0.044 0.000 0.208 165 R CA 0.000 55.937 56.100 -0.272 0.000 0.921 165 R CB 0.000 30.116 30.300 -0.307 0.000 0.687 165 R HN 0.000 nan 8.270 nan 0.000 0.535