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 3eet_1_B DATA FIRST_RESID -4 DATA SEQUENCE YFXXXXXXXX XXXYLRVAGD LRKKIVDGSL PPHTRLPSQA RIREEYGVSD DATA SEQUENCE TVALEARKVL XAEGLVEXXX XXXTYVRERP VPRRVARSGY RXXSGATPFR DATA SEQUENCE QEQADGAVRG TWESHSEQAE ASGAIAERLD IRPGERVXCT KYVFRDAGEV DATA SEQUENCE XXLSTSWEPL AVTGRTPVXL PEEGPVGGXG VVERXAAIDV IVDNVTEEVG DATA SEQUENCE ARPGLAEELL TLGGVPGHVV LVIQRTYFAS GRPVETADVV VPADRYRVAY DATA SEQUENCE HLPVK 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 -4 Y HA 0.000 nan 4.550 nan 0.000 0.201 -4 Y C 0.000 175.862 175.900 -0.063 0.000 1.272 -4 Y CA 0.000 57.996 58.100 -0.173 0.000 1.940 -4 Y CB 0.000 38.261 38.460 -0.332 0.000 1.050 10 L N 1.357 122.132 121.223 -0.747 0.000 2.209 10 L HA 0.122 4.462 4.340 -0.000 0.000 0.207 10 L C 2.961 179.658 176.870 -0.289 0.000 1.094 10 L CA 1.412 55.891 54.840 -0.601 0.000 0.790 10 L CB -0.419 41.244 42.059 -0.659 0.000 0.932 10 L HN 0.417 nan 8.230 nan 0.000 0.447 11 R N -0.042 120.322 120.500 -0.225 0.000 2.096 11 R HA -0.099 4.241 4.340 -0.000 0.000 0.235 11 R C 2.007 178.201 176.300 -0.177 0.000 1.127 11 R CA 1.870 57.882 56.100 -0.148 0.000 0.968 11 R CB -1.711 28.531 30.300 -0.096 0.000 0.861 11 R HN 0.210 nan 8.270 nan 0.000 0.440 12 V N 0.625 120.392 119.914 -0.245 0.000 2.283 12 V HA -0.115 4.005 4.120 -0.000 0.000 0.243 12 V C 3.034 178.960 176.094 -0.279 0.000 1.039 12 V CA 1.684 63.736 62.300 -0.413 0.000 1.016 12 V CB -0.903 30.658 31.823 -0.436 0.000 0.650 12 V HN 0.710 nan 8.190 nan 0.000 0.449 13 A N 0.672 123.391 122.820 -0.169 0.000 1.917 13 A HA -0.163 4.157 4.320 -0.000 0.000 0.219 13 A C 2.412 179.944 177.584 -0.087 0.000 1.182 13 A CA 2.218 54.198 52.037 -0.095 0.000 0.633 13 A CB -1.373 17.597 19.000 -0.050 0.000 0.819 13 A HN 0.539 nan 8.150 nan 0.000 0.448 14 G N -0.429 108.308 108.800 -0.104 0.000 2.514 14 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.217 14 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.217 14 G C 1.311 176.186 174.900 -0.042 0.000 1.198 14 G CA 1.472 46.530 45.100 -0.070 0.000 0.780 14 G HN 0.501 nan 8.290 nan 0.000 0.565 15 D N 0.161 120.534 120.400 -0.045 0.000 2.092 15 D HA -0.069 4.571 4.640 -0.000 0.000 0.193 15 D C 2.696 179.016 176.300 0.035 0.000 0.994 15 D CA 0.728 54.741 54.000 0.021 0.000 0.828 15 D CB -0.260 40.600 40.800 0.099 0.000 0.963 15 D HN 0.304 nan 8.370 nan 0.000 0.450 16 L N -0.092 121.133 121.223 0.003 0.000 2.083 16 L HA -0.108 4.232 4.340 -0.000 0.000 0.209 16 L C 2.637 179.515 176.870 0.013 0.000 1.083 16 L CA 0.908 55.762 54.840 0.024 0.000 0.752 16 L CB -0.428 41.630 42.059 -0.001 0.000 0.899 16 L HN 0.035 nan 8.230 nan 0.000 0.433 17 R N 0.852 121.350 120.500 -0.004 0.000 2.091 17 R HA -0.233 4.107 4.340 -0.000 0.000 0.238 17 R C 2.359 178.663 176.300 0.008 0.000 1.136 17 R CA 1.805 57.905 56.100 0.000 0.000 0.959 17 R CB -0.118 30.177 30.300 -0.009 0.000 0.856 17 R HN 0.223 nan 8.270 nan 0.000 0.437 18 K N 0.418 120.823 120.400 0.009 0.000 2.032 18 K HA -0.187 4.133 4.320 -0.000 0.000 0.209 18 K C 2.323 178.935 176.600 0.021 0.000 1.048 18 K CA 2.354 58.649 56.287 0.014 0.000 0.927 18 K CB -0.136 32.374 32.500 0.017 0.000 0.712 18 K HN 0.185 nan 8.250 nan 0.000 0.441 19 K N 0.777 121.195 120.400 0.029 0.000 2.365 19 K HA -0.023 4.297 4.320 -0.000 0.000 0.199 19 K C 1.744 178.360 176.600 0.027 0.000 1.045 19 K CA 1.437 57.743 56.287 0.032 0.000 0.962 19 K CB -0.574 31.952 32.500 0.044 0.000 0.759 19 K HN 0.281 nan 8.250 nan 0.000 0.469 20 I N -0.300 120.284 120.570 0.024 0.000 2.339 20 I HA -0.134 4.036 4.170 -0.000 0.000 0.245 20 I C 2.126 178.255 176.117 0.021 0.000 1.096 20 I CA 0.526 61.840 61.300 0.023 0.000 1.408 20 I CB 0.015 38.028 38.000 0.021 0.000 1.092 20 I HN 0.053 nan 8.210 nan 0.000 0.423 21 V N 1.072 120.996 119.914 0.017 0.000 2.568 21 V HA -0.278 3.841 4.120 -0.000 0.000 0.253 21 V C 2.002 178.105 176.094 0.015 0.000 1.072 21 V CA 1.772 64.081 62.300 0.014 0.000 1.084 21 V CB -0.736 31.094 31.823 0.011 0.000 0.676 21 V HN 0.389 nan 8.190 nan 0.000 0.469 22 D N 0.260 120.670 120.400 0.016 0.000 2.084 22 D HA -0.006 4.633 4.640 -0.000 0.000 0.196 22 D C 1.974 178.284 176.300 0.017 0.000 0.985 22 D CA 1.916 55.926 54.000 0.016 0.000 0.826 22 D CB -0.206 40.605 40.800 0.017 0.000 0.978 22 D HN 0.517 nan 8.370 nan 0.000 0.456 23 G N -1.257 107.555 108.800 0.020 0.000 2.184 23 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.206 23 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.206 23 G C 1.331 176.245 174.900 0.023 0.000 0.995 23 G CA 1.147 46.260 45.100 0.022 0.000 0.651 23 G HN 0.567 nan 8.290 nan 0.000 0.511 24 S N -0.471 115.241 115.700 0.021 0.000 2.400 24 S HA 0.352 4.822 4.470 -0.000 0.000 0.232 24 S C 1.265 175.879 174.600 0.024 0.000 1.025 24 S CA 1.455 59.667 58.200 0.020 0.000 0.993 24 S CB -0.154 63.058 63.200 0.020 0.000 0.808 24 S HN 0.824 nan 8.310 nan 0.000 0.478 25 L N 2.889 124.129 121.223 0.028 0.000 2.426 25 L HA 0.314 4.653 4.340 -0.000 0.000 0.255 25 L C -2.519 174.377 176.870 0.044 0.000 1.080 25 L CA -1.983 52.877 54.840 0.032 0.000 0.960 25 L CB 1.407 43.483 42.059 0.028 0.000 1.326 25 L HN 0.051 nan 8.230 nan 0.000 0.441 26 P HA 0.112 nan 4.420 nan 0.000 0.268 26 P C -2.293 175.068 177.300 0.101 0.000 1.208 26 P CA -0.538 62.600 63.100 0.063 0.000 0.777 26 P CB -0.418 31.315 31.700 0.056 0.000 0.875 27 P HA -0.105 nan 4.420 nan 0.000 0.266 27 P C 0.126 177.631 177.300 0.341 0.000 1.193 27 P CA 0.909 64.137 63.100 0.215 0.000 0.770 27 P CB -0.826 31.039 31.700 0.275 0.000 0.836 28 H N -2.016 117.112 119.070 0.097 0.000 3.898 28 H HA -0.136 4.420 4.556 -0.000 0.000 0.171 28 H C 0.780 176.268 175.328 0.268 0.000 0.920 28 H CA 1.687 57.818 56.048 0.138 0.000 1.238 28 H CB -2.566 27.225 29.762 0.048 0.000 0.997 28 H HN 0.548 nan 8.280 nan 0.000 0.380 29 T N 0.994 115.711 114.554 0.271 0.000 2.869 29 T HA 0.592 4.942 4.350 -0.000 0.000 0.295 29 T C 1.030 175.772 174.700 0.070 0.000 0.987 29 T CA 0.142 62.345 62.100 0.172 0.000 1.109 29 T CB 0.765 69.688 68.868 0.092 0.000 0.932 29 T HN 0.596 nan 8.240 nan 0.000 0.518 30 R N 2.222 122.647 120.500 -0.125 0.000 2.590 30 R HA 0.420 4.760 4.340 -0.000 0.000 0.274 30 R C -0.011 176.171 176.300 -0.196 0.000 1.061 30 R CA -0.511 55.327 56.100 -0.436 0.000 1.081 30 R CB -0.415 29.523 30.300 -0.603 0.000 0.984 30 R HN 0.680 nan 8.270 nan 0.000 0.448 31 L N 3.635 124.750 121.223 -0.180 0.000 2.426 31 L HA 0.372 4.712 4.340 -0.000 0.000 0.271 31 L C -1.846 174.980 176.870 -0.073 0.000 1.169 31 L CA -1.407 53.384 54.840 -0.082 0.000 0.836 31 L CB 0.913 42.938 42.059 -0.057 0.000 1.112 31 L HN 0.586 nan 8.230 nan 0.000 0.465 32 P HA -0.017 nan 4.420 nan 0.000 0.259 32 P C -0.749 176.543 177.300 -0.014 0.000 1.163 32 P CA 0.216 63.312 63.100 -0.007 0.000 0.760 32 P CB 0.067 31.793 31.700 0.043 0.000 0.762 33 S N 3.175 118.860 115.700 -0.025 0.000 2.569 33 S HA -0.051 4.419 4.470 -0.000 0.000 0.274 33 S C 1.362 175.963 174.600 0.002 0.000 1.353 33 S CA -0.278 57.907 58.200 -0.024 0.000 1.023 33 S CB 0.477 63.663 63.200 -0.024 0.000 0.876 33 S HN 0.384 nan 8.310 nan 0.000 0.540 34 Q N 1.678 121.478 119.800 0.000 0.000 2.133 34 Q HA -0.213 4.127 4.340 -0.000 0.000 0.208 34 Q C 2.604 178.618 176.000 0.024 0.000 0.991 34 Q CA 2.242 58.053 55.803 0.013 0.000 0.867 34 Q CB -1.288 27.454 28.738 0.006 0.000 0.911 34 Q HN 0.968 nan 8.270 nan 0.000 0.417 35 A N 0.687 123.516 122.820 0.015 0.000 1.930 35 A HA -0.184 4.136 4.320 -0.000 0.000 0.217 35 A C 2.181 179.780 177.584 0.024 0.000 1.175 35 A CA 1.338 53.385 52.037 0.017 0.000 0.627 35 A CB -0.473 18.532 19.000 0.007 0.000 0.815 35 A HN 0.228 nan 8.150 nan 0.000 0.443 36 R N -0.363 120.150 120.500 0.022 0.000 2.070 36 R HA -0.111 4.229 4.340 -0.000 0.000 0.233 36 R C 2.024 178.360 176.300 0.059 0.000 1.137 36 R CA 1.891 58.005 56.100 0.023 0.000 0.945 36 R CB -0.479 29.830 30.300 0.016 0.000 0.845 36 R HN 0.577 nan 8.270 nan 0.000 0.430 37 I N 0.413 121.049 120.570 0.111 0.000 2.248 37 I HA -0.334 3.835 4.170 -0.000 0.000 0.248 37 I C 2.544 178.806 176.117 0.241 0.000 1.107 37 I CA 1.470 62.917 61.300 0.245 0.000 1.373 37 I CB -0.234 37.869 38.000 0.171 0.000 1.055 37 I HN 0.219 nan 8.210 nan 0.000 0.418 38 R N 0.499 121.072 120.500 0.121 0.000 2.064 38 R HA -0.214 4.126 4.340 -0.000 0.000 0.228 38 R C 2.311 178.657 176.300 0.077 0.000 1.144 38 R CA 1.806 57.962 56.100 0.094 0.000 0.932 38 R CB -0.475 29.857 30.300 0.053 0.000 0.833 38 R HN 0.238 nan 8.270 nan 0.000 0.429 39 E N 1.164 121.389 120.200 0.042 0.000 2.153 39 E HA -0.211 4.138 4.350 -0.000 0.000 0.194 39 E C 1.815 178.409 176.600 -0.010 0.000 0.988 39 E CA 1.408 57.816 56.400 0.015 0.000 0.811 39 E CB 0.010 29.710 29.700 0.001 0.000 0.746 39 E HN 0.319 nan 8.360 nan 0.000 0.466 40 E N -1.015 119.166 120.200 -0.032 0.000 2.046 40 E HA -0.148 4.202 4.350 -0.000 0.000 0.190 40 E C 0.939 177.407 176.600 -0.220 0.000 0.982 40 E CA 0.898 57.199 56.400 -0.166 0.000 0.800 40 E CB -0.078 29.452 29.700 -0.283 0.000 0.756 40 E HN 0.464 nan 8.360 nan 0.000 0.449 41 Y N -0.577 119.724 120.300 0.001 0.000 2.457 41 Y HA 0.270 4.820 4.550 -0.001 0.000 0.263 41 Y C 1.226 177.128 175.900 0.004 0.000 1.164 41 Y CA 0.416 58.518 58.100 0.002 0.000 1.274 41 Y CB 0.980 39.442 38.460 0.004 0.000 1.097 41 Y HN 0.194 nan 8.280 nan 0.000 0.523 42 G N 1.280 110.151 108.800 0.118 0.000 2.273 42 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.280 42 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.280 42 G C -0.049 174.897 174.900 0.077 0.000 1.047 42 G CA 0.434 45.578 45.100 0.074 0.000 0.869 42 G HN 0.409 nan 8.290 nan 0.000 0.502 43 V N -3.142 116.827 119.914 0.091 0.000 3.019 43 V HA 0.918 5.038 4.120 -0.000 0.000 0.317 43 V C 0.971 177.095 176.094 0.050 0.000 1.094 43 V CA -0.263 62.077 62.300 0.067 0.000 1.000 43 V CB 1.419 33.282 31.823 0.066 0.000 1.060 43 V HN 1.139 nan 8.190 nan 0.000 0.443 44 S N 0.115 115.837 115.700 0.037 0.000 2.572 44 S HA -0.019 4.450 4.470 -0.000 0.000 0.267 44 S C 0.934 175.549 174.600 0.025 0.000 1.361 44 S CA 0.821 59.037 58.200 0.026 0.000 1.009 44 S CB 0.526 63.738 63.200 0.020 0.000 0.888 44 S HN 1.087 nan 8.310 nan 0.000 0.553 45 D N 1.092 121.502 120.400 0.017 0.000 2.224 45 D HA -0.020 4.620 4.640 -0.000 0.000 0.205 45 D C 1.818 178.120 176.300 0.004 0.000 0.965 45 D CA 1.309 55.317 54.000 0.013 0.000 0.852 45 D CB -0.347 40.458 40.800 0.009 0.000 0.947 45 D HN 0.608 nan 8.370 nan 0.000 0.494 46 T N -0.566 113.988 114.554 -0.000 0.000 2.737 46 T HA -0.085 4.265 4.350 -0.000 0.000 0.265 46 T C 2.079 176.771 174.700 -0.013 0.000 1.038 46 T CA 1.186 63.278 62.100 -0.014 0.000 1.144 46 T CB -0.169 68.689 68.868 -0.017 0.000 0.866 46 T HN -0.028 nan 8.240 nan 0.000 0.434 47 V N 1.846 121.766 119.914 0.010 0.000 2.287 47 V HA -0.207 3.913 4.120 -0.000 0.000 0.248 47 V C 2.867 178.978 176.094 0.030 0.000 1.053 47 V CA 1.859 64.180 62.300 0.036 0.000 1.027 47 V CB -1.235 30.615 31.823 0.045 0.000 0.646 47 V HN 0.524 nan 8.190 nan 0.000 0.447 48 A N -0.505 122.324 122.820 0.015 0.000 1.933 48 A HA -0.152 4.168 4.320 -0.000 0.000 0.218 48 A C 2.154 179.739 177.584 0.001 0.000 1.175 48 A CA 1.677 53.717 52.037 0.006 0.000 0.628 48 A CB -0.520 18.493 19.000 0.022 0.000 0.814 48 A HN 0.396 nan 8.150 nan 0.000 0.444 49 L N -0.146 121.074 121.223 -0.006 0.000 2.017 49 L HA -0.103 4.237 4.340 -0.000 0.000 0.208 49 L C 2.348 179.200 176.870 -0.029 0.000 1.073 49 L CA 1.911 56.741 54.840 -0.017 0.000 0.745 49 L CB -0.989 41.055 42.059 -0.024 0.000 0.894 49 L HN 0.345 nan 8.230 nan 0.000 0.432 50 E N -0.456 119.713 120.200 -0.051 0.000 2.077 50 E HA -0.154 4.196 4.350 -0.000 0.000 0.193 50 E C 2.204 178.818 176.600 0.025 0.000 0.989 50 E CA 1.280 57.614 56.400 -0.111 0.000 0.800 50 E CB -0.272 29.254 29.700 -0.290 0.000 0.746 50 E HN 0.486 nan 8.360 nan 0.000 0.452 51 A N 1.200 124.074 122.820 0.090 0.000 1.940 51 A HA -0.209 4.111 4.320 -0.000 0.000 0.219 51 A C 2.225 179.836 177.584 0.046 0.000 1.176 51 A CA 1.804 53.902 52.037 0.102 0.000 0.631 51 A CB -0.477 18.525 19.000 0.003 0.000 0.814 51 A HN 0.149 nan 8.150 nan 0.000 0.446 52 R N -0.258 120.252 120.500 0.016 0.000 2.115 52 R HA -0.058 4.281 4.340 -0.000 0.000 0.226 52 R C 1.983 178.290 176.300 0.011 0.000 1.100 52 R CA 1.439 57.543 56.100 0.007 0.000 0.980 52 R CB -0.199 30.100 30.300 -0.001 0.000 0.875 52 R HN 0.491 nan 8.270 nan 0.000 0.445 53 K N -0.107 120.297 120.400 0.005 0.000 2.147 53 K HA -0.087 4.232 4.320 -0.000 0.000 0.205 53 K C 1.935 178.548 176.600 0.021 0.000 1.049 53 K CA 1.326 57.612 56.287 -0.002 0.000 0.936 53 K CB 0.061 32.540 32.500 -0.035 0.000 0.722 53 K HN 0.043 nan 8.250 nan 0.000 0.446 54 V N 2.173 122.120 119.914 0.055 0.000 2.261 54 V HA -0.187 3.933 4.120 -0.000 0.000 0.246 54 V C 1.617 177.738 176.094 0.044 0.000 1.047 54 V CA 1.257 63.605 62.300 0.080 0.000 1.015 54 V CB -0.369 31.538 31.823 0.140 0.000 0.642 54 V HN 0.192 nan 8.190 nan 0.000 0.446 58 E N 0.205 120.418 120.200 0.023 0.000 2.478 58 E HA 0.245 4.594 4.350 -0.000 0.000 0.198 58 E C 1.358 177.970 176.600 0.020 0.000 1.046 58 E CA 0.594 57.008 56.400 0.022 0.000 0.870 58 E CB -0.095 29.617 29.700 0.020 0.000 0.818 58 E HN 1.270 nan 8.360 nan 0.000 0.527 59 G N 0.752 109.563 108.800 0.019 0.000 2.176 59 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.253 59 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.253 59 G C 0.884 175.791 174.900 0.011 0.000 0.979 59 G CA 0.415 45.525 45.100 0.016 0.000 0.641 59 G HN 0.268 nan 8.290 nan 0.000 0.530 60 L N -0.076 121.156 121.223 0.013 0.000 2.179 60 L HA 0.283 4.623 4.340 -0.000 0.000 0.208 60 L C 1.505 178.383 176.870 0.013 0.000 1.096 60 L CA 1.375 56.222 54.840 0.013 0.000 0.779 60 L CB -0.239 41.829 42.059 0.014 0.000 0.922 60 L HN 0.509 nan 8.230 nan 0.000 0.443 61 V N -2.465 117.457 119.914 0.014 0.000 2.876 61 V HA 0.623 4.743 4.120 -0.000 0.000 0.312 61 V C -0.716 175.390 176.094 0.021 0.000 1.085 61 V CA -0.796 61.516 62.300 0.019 0.000 0.945 61 V CB 1.969 33.802 31.823 0.016 0.000 1.017 61 V HN 0.297 nan 8.190 nan 0.000 0.428 70 Y N 0.721 121.005 120.300 -0.027 0.000 2.509 70 Y HA 0.637 5.187 4.550 -0.000 0.000 0.341 70 Y C 0.423 176.295 175.900 -0.046 0.000 1.038 70 Y CA -1.090 56.986 58.100 -0.039 0.000 1.089 70 Y CB 1.349 39.766 38.460 -0.071 0.000 1.241 70 Y HN 0.453 nan 8.280 nan 0.000 0.468 71 V N 3.310 123.295 119.914 0.118 0.000 2.614 71 V HA 0.206 4.326 4.120 -0.000 0.000 0.291 71 V C 0.163 176.272 176.094 0.026 0.000 1.049 71 V CA -0.461 61.877 62.300 0.063 0.000 1.038 71 V CB 0.823 32.686 31.823 0.067 0.000 0.980 71 V HN 0.589 nan 8.190 nan 0.000 0.481 72 R N 3.734 124.237 120.500 0.006 0.000 2.490 72 R HA 0.506 4.846 4.340 -0.000 0.000 0.278 72 R C 0.145 176.444 176.300 -0.001 0.000 1.069 72 R CA 0.350 56.431 56.100 -0.032 0.000 1.080 72 R CB 0.808 31.098 30.300 -0.018 0.000 1.030 72 R HN 0.839 nan 8.270 nan 0.000 0.491 73 E N 2.348 122.543 120.200 -0.009 0.000 2.136 73 E HA 0.374 4.723 4.350 -0.000 0.000 0.246 73 E C -0.220 176.400 176.600 0.033 0.000 1.017 73 E CA -0.256 56.190 56.400 0.075 0.000 0.883 73 E CB 0.009 29.849 29.700 0.234 0.000 1.199 73 E HN 0.817 nan 8.360 nan 0.000 0.447 74 R N 2.591 123.103 120.500 0.020 0.000 2.316 74 R HA 0.555 4.894 4.340 -0.000 0.000 0.314 74 R C -1.992 174.309 176.300 0.002 0.000 1.069 74 R CA -1.182 54.921 56.100 0.005 0.000 0.959 74 R CB -0.754 29.551 30.300 0.008 0.000 0.987 74 R HN 0.539 nan 8.270 nan 0.000 0.446 75 P HA 0.172 nan 4.420 nan 0.000 0.270 75 P C -0.646 176.633 177.300 -0.035 0.000 1.223 75 P CA -0.651 62.432 63.100 -0.028 0.000 0.785 75 P CB 0.858 32.527 31.700 -0.052 0.000 0.923 76 V N 4.226 124.115 119.914 -0.041 0.000 2.408 76 V HA 0.180 4.299 4.120 -0.000 0.000 0.267 76 V C -1.821 174.228 176.094 -0.075 0.000 1.047 76 V CA -1.204 61.072 62.300 -0.041 0.000 0.937 76 V CB 0.200 32.007 31.823 -0.027 0.000 0.999 76 V HN 0.612 nan 8.190 nan 0.000 0.472 77 P HA 0.360 nan 4.420 nan 0.000 0.271 77 P C -0.303 176.927 177.300 -0.116 0.000 1.218 77 P CA -0.355 62.672 63.100 -0.123 0.000 0.780 77 P CB 0.712 32.381 31.700 -0.052 0.000 0.901 78 R N 1.180 121.555 120.500 -0.208 0.000 2.674 78 R HA 0.557 4.897 4.340 -0.000 0.000 0.266 78 R C 0.130 176.507 176.300 0.129 0.000 1.016 78 R CA -0.730 55.340 56.100 -0.049 0.000 1.062 78 R CB 1.020 31.288 30.300 -0.054 0.000 1.142 78 R HN 0.369 nan 8.270 nan 0.000 0.517 79 R N 0.314 120.904 120.500 0.149 0.000 2.294 79 R HA 0.306 4.646 4.340 -0.000 0.000 0.319 79 R C -0.952 175.409 176.300 0.101 0.000 0.984 79 R CA -0.506 55.667 56.100 0.120 0.000 0.861 79 R CB 1.538 31.877 30.300 0.066 0.000 1.104 79 R HN 0.231 nan 8.270 nan 0.000 0.451 80 V N 3.584 123.513 119.914 0.024 0.000 2.339 80 V HA 0.246 4.365 4.120 -0.000 0.000 0.261 80 V C 0.317 176.296 176.094 -0.191 0.000 1.058 80 V CA -0.650 61.566 62.300 -0.140 0.000 0.897 80 V CB 0.895 32.571 31.823 -0.244 0.000 1.052 80 V HN 0.873 nan 8.190 nan 0.000 0.480 81 A N 7.341 130.063 122.820 -0.164 0.000 2.404 81 A HA 0.564 4.884 4.320 -0.000 0.000 0.273 81 A C 0.317 177.757 177.584 -0.240 0.000 1.144 81 A CA -0.345 51.602 52.037 -0.150 0.000 0.806 81 A CB 0.067 19.029 19.000 -0.064 0.000 1.080 81 A HN 0.675 nan 8.150 nan 0.000 0.509 82 R N 1.794 122.084 120.500 -0.349 0.000 2.407 82 R HA 0.737 5.077 4.340 -0.000 0.000 0.303 82 R C -0.296 175.914 176.300 -0.151 0.000 0.981 82 R CA -0.227 55.659 56.100 -0.357 0.000 0.905 82 R CB 1.315 31.187 30.300 -0.712 0.000 1.099 82 R HN 0.727 nan 8.270 nan 0.000 0.459 83 S N -0.609 115.051 115.700 -0.066 0.000 2.656 83 S HA 0.668 5.137 4.470 -0.000 0.000 0.273 83 S C -0.152 174.474 174.600 0.043 0.000 1.168 83 S CA -0.073 58.136 58.200 0.014 0.000 0.817 83 S CB 1.631 64.831 63.200 -0.001 0.000 1.146 83 S HN 0.662 nan 8.310 nan 0.000 0.475 84 G N -0.490 108.350 108.800 0.066 0.000 3.829 84 G HA2 0.520 4.480 3.960 -0.000 0.000 0.279 84 G HA3 0.520 4.480 3.960 -0.000 0.000 0.279 84 G C -0.184 174.757 174.900 0.069 0.000 1.008 84 G CA 0.536 45.694 45.100 0.095 0.000 0.840 84 G HN 1.040 nan 8.290 nan 0.000 0.474 85 Y N -0.142 120.182 120.300 0.040 0.000 2.403 85 Y HA 0.798 5.348 4.550 -0.000 0.000 0.323 85 Y C 0.698 176.605 175.900 0.012 0.000 1.226 85 Y CA -0.780 57.335 58.100 0.024 0.000 1.235 85 Y CB -0.049 38.420 38.460 0.016 0.000 1.248 85 Y HN 0.598 nan 8.280 nan 0.000 0.489 90 G N 0.936 109.755 108.800 0.031 0.000 2.142 90 G HA2 0.369 4.329 3.960 -0.000 0.000 0.225 90 G HA3 0.369 4.329 3.960 -0.000 0.000 0.225 90 G C 0.475 175.407 174.900 0.054 0.000 1.015 90 G CA 0.771 45.900 45.100 0.048 0.000 0.716 90 G HN 2.008 nan 8.290 nan 0.000 0.508 91 A N 0.048 122.889 122.820 0.034 0.000 2.425 91 A HA 0.875 5.195 4.320 -0.000 0.000 0.249 91 A C 0.822 178.424 177.584 0.029 0.000 1.084 91 A CA 1.194 53.240 52.037 0.016 0.000 0.781 91 A CB 0.605 19.596 19.000 -0.016 0.000 1.019 91 A HN 2.034 nan 8.150 nan 0.000 0.490 92 T N -0.834 113.716 114.554 -0.007 0.000 2.843 92 T HA 0.622 4.972 4.350 -0.000 0.000 0.302 92 T C -2.612 171.912 174.700 -0.292 0.000 1.232 92 T CA -1.373 60.675 62.100 -0.087 0.000 1.009 92 T CB 1.523 70.443 68.868 0.086 0.000 1.254 92 T HN 0.168 nan 8.240 nan 0.000 0.504 93 P HA 0.025 nan 4.420 nan 0.000 0.216 93 P C 1.187 178.204 177.300 -0.471 0.000 1.150 93 P CA 0.642 63.367 63.100 -0.624 0.000 0.837 93 P CB -0.097 30.988 31.700 -1.025 0.000 0.786 94 F N 0.741 120.392 119.950 -0.499 0.000 2.084 94 F HA -0.133 4.394 4.527 -0.000 0.000 0.296 94 F C 2.401 178.031 175.800 -0.283 0.000 1.111 94 F CA 1.307 59.138 58.000 -0.282 0.000 1.224 94 F CB -0.280 38.817 39.000 0.162 0.000 0.991 94 F HN -0.341 nan 8.300 nan 0.000 0.471 95 R N 1.043 121.555 120.500 0.020 0.000 2.152 95 R HA -0.200 4.140 4.340 -0.000 0.000 0.232 95 R C 2.287 178.468 176.300 -0.199 0.000 1.117 95 R CA 1.801 57.878 56.100 -0.039 0.000 0.981 95 R CB -0.918 29.426 30.300 0.074 0.000 0.870 95 R HN 0.627 nan 8.270 nan 0.000 0.451 96 Q N -0.214 119.443 119.800 -0.238 0.000 2.167 96 Q HA -0.138 4.202 4.340 -0.000 0.000 0.202 96 Q C 0.699 176.520 176.000 -0.299 0.000 0.970 96 Q CA 1.501 57.179 55.803 -0.208 0.000 0.855 96 Q CB 0.149 28.785 28.738 -0.171 0.000 0.911 96 Q HN 0.286 nan 8.270 nan 0.000 0.438 97 E N -0.003 119.881 120.200 -0.526 0.000 2.364 97 E HA -0.001 4.348 4.350 -0.000 0.000 0.196 97 E C 0.026 176.251 176.600 -0.624 0.000 0.990 97 E CA 0.308 56.343 56.400 -0.609 0.000 0.886 97 E CB 0.560 29.715 29.700 -0.909 0.000 0.866 97 E HN 0.221 nan 8.360 nan 0.000 0.493 98 Q N -0.019 119.352 119.800 -0.716 0.000 2.490 98 Q HA 0.479 4.819 4.340 -0.000 0.000 0.255 98 Q C -0.131 175.671 176.000 -0.331 0.000 0.997 98 Q CA -0.186 55.254 55.803 -0.605 0.000 0.709 98 Q CB 1.331 29.477 28.738 -0.986 0.000 1.255 98 Q HN -0.020 nan 8.270 nan 0.000 0.486 99 A N 3.120 125.816 122.820 -0.206 0.000 2.066 99 A HA -0.021 4.299 4.320 -0.000 0.000 0.218 99 A C 0.776 178.332 177.584 -0.048 0.000 1.157 99 A CA 0.662 52.635 52.037 -0.106 0.000 0.670 99 A CB -0.223 18.723 19.000 -0.090 0.000 0.804 99 A HN 0.728 nan 8.150 nan 0.000 0.453 100 D N 1.088 121.464 120.400 -0.040 0.000 2.497 100 D HA 0.101 4.741 4.640 -0.000 0.000 0.285 100 D C 1.407 177.738 176.300 0.053 0.000 1.452 100 D CA 0.707 54.713 54.000 0.011 0.000 1.132 100 D CB -0.117 40.703 40.800 0.033 0.000 1.132 100 D HN 0.201 nan 8.370 nan 0.000 0.555 101 G N 2.780 111.601 108.800 0.035 0.000 2.615 101 G HA2 -0.090 3.870 3.960 -0.000 0.000 0.213 101 G HA3 -0.090 3.870 3.960 -0.000 0.000 0.213 101 G C 1.055 175.992 174.900 0.061 0.000 1.135 101 G CA 0.586 45.717 45.100 0.051 0.000 0.772 101 G HN 0.545 nan 8.290 nan 0.000 0.542 102 A N -0.545 122.312 122.820 0.061 0.000 2.430 102 A HA 0.586 4.906 4.320 -0.000 0.000 0.243 102 A C 0.436 178.065 177.584 0.074 0.000 1.254 102 A CA -0.113 51.957 52.037 0.056 0.000 0.914 102 A CB 0.415 19.439 19.000 0.040 0.000 0.998 102 A HN 0.341 nan 8.150 nan 0.000 0.515 103 V N 0.089 120.073 119.914 0.117 0.000 2.532 103 V HA 0.688 4.808 4.120 -0.000 0.000 0.295 103 V C 0.347 176.498 176.094 0.094 0.000 1.041 103 V CA -0.119 62.268 62.300 0.145 0.000 0.926 103 V CB 1.448 33.420 31.823 0.248 0.000 0.992 103 V HN 0.472 nan 8.190 nan 0.000 0.457 104 R N 4.293 124.797 120.500 0.008 0.000 2.522 104 R HA 0.704 5.044 4.340 -0.000 0.000 0.290 104 R C 0.104 176.225 176.300 -0.298 0.000 1.216 104 R CA 0.077 56.118 56.100 -0.098 0.000 1.250 104 R CB 0.544 30.816 30.300 -0.048 0.000 1.143 104 R HN 1.383 nan 8.270 nan 0.000 0.553 105 G N 0.975 109.357 108.800 -0.696 0.000 2.400 105 G HA2 0.622 4.581 3.960 -0.000 0.000 0.333 105 G HA3 0.622 4.581 3.960 -0.000 0.000 0.333 105 G C 0.038 174.560 174.900 -0.629 0.000 1.143 105 G CA 0.266 44.504 45.100 -1.436 0.000 0.914 105 G HN 0.951 nan 8.290 nan 0.000 0.480 106 T N -1.794 112.612 114.554 -0.247 0.000 2.865 106 T HA 0.791 5.141 4.350 -0.000 0.000 0.294 106 T C -1.296 173.629 174.700 0.374 0.000 1.119 106 T CA -0.965 61.153 62.100 0.028 0.000 1.007 106 T CB 1.883 70.679 68.868 -0.119 0.000 1.225 106 T HN 1.345 nan 8.240 nan 0.000 0.515 107 W N -0.305 121.059 121.300 0.108 0.000 3.296 107 W HA 0.773 5.433 4.660 -0.000 0.000 0.314 107 W C -1.349 175.213 176.519 0.071 0.000 1.238 107 W CA -0.944 56.454 57.345 0.087 0.000 1.193 107 W CB 0.754 30.287 29.460 0.121 0.000 1.383 107 W HN 0.848 nan 8.180 nan 0.000 0.545 108 E N 1.812 122.143 120.200 0.218 0.000 2.227 108 E HA 0.692 5.042 4.350 -0.000 0.000 0.268 108 E C -0.447 176.346 176.600 0.322 0.000 0.990 108 E CA -1.064 55.464 56.400 0.213 0.000 0.856 108 E CB 2.018 31.895 29.700 0.295 0.000 1.159 108 E HN 0.523 nan 8.360 nan 0.000 0.401 109 S N 0.583 116.338 115.700 0.093 0.000 2.596 109 S HA 0.506 4.976 4.470 -0.000 0.000 0.270 109 S C -1.472 172.822 174.600 -0.510 0.000 1.155 109 S CA -0.980 57.086 58.200 -0.223 0.000 0.827 109 S CB 1.680 64.600 63.200 -0.467 0.000 1.130 109 S HN 0.650 nan 8.310 nan 0.000 0.467 110 H N -0.020 118.592 119.070 -0.763 0.000 2.934 110 H HA 0.715 5.271 4.556 -0.000 0.000 0.340 110 H C -1.377 173.700 175.328 -0.420 0.000 1.008 110 H CA -0.117 55.526 56.048 -0.675 0.000 1.317 110 H CB 1.836 31.021 29.762 -0.962 0.000 1.670 110 H HN 0.657 nan 8.280 nan 0.000 0.516 111 S N 4.185 119.411 115.700 -0.791 0.000 2.475 111 S HA 0.505 4.975 4.470 -0.000 0.000 0.298 111 S C -0.980 173.216 174.600 -0.672 0.000 1.119 111 S CA -0.808 57.041 58.200 -0.585 0.000 1.085 111 S CB 1.158 64.158 63.200 -0.332 0.000 1.028 111 S HN 0.757 nan 8.310 nan 0.000 0.489 112 E N 1.654 121.606 120.200 -0.413 0.000 2.390 112 E HA 0.326 4.676 4.350 -0.000 0.000 0.280 112 E C -1.529 175.008 176.600 -0.105 0.000 0.992 112 E CA -1.022 55.232 56.400 -0.243 0.000 0.790 112 E CB 0.898 30.482 29.700 -0.193 0.000 1.248 112 E HN 0.444 nan 8.360 nan 0.000 0.447 113 Q N 0.199 119.967 119.800 -0.054 0.000 2.354 113 Q HA 0.632 4.971 4.340 -0.000 0.000 0.244 113 Q C -0.854 175.159 176.000 0.021 0.000 0.969 113 Q CA -0.240 55.558 55.803 -0.009 0.000 0.885 113 Q CB 1.607 30.340 28.738 -0.007 0.000 1.241 113 Q HN 0.613 nan 8.270 nan 0.000 0.461 114 A N 1.876 124.725 122.820 0.048 0.000 2.612 114 A HA 0.359 4.679 4.320 -0.000 0.000 0.293 114 A C -1.387 176.228 177.584 0.053 0.000 1.075 114 A CA -0.802 51.272 52.037 0.063 0.000 0.680 114 A CB 1.342 20.409 19.000 0.111 0.000 1.279 114 A HN 0.705 nan 8.150 nan 0.000 0.411 115 E N 1.075 121.297 120.200 0.035 0.000 2.289 115 E HA 0.443 4.793 4.350 -0.000 0.000 0.278 115 E C 0.285 176.889 176.600 0.007 0.000 1.032 115 E CA -0.209 56.201 56.400 0.018 0.000 0.854 115 E CB 1.421 31.126 29.700 0.008 0.000 1.046 115 E HN 0.798 nan 8.360 nan 0.000 0.409 116 A N 3.192 126.004 122.820 -0.013 0.000 2.524 116 A HA 0.120 4.439 4.320 -0.000 0.000 0.250 116 A C 0.641 178.174 177.584 -0.086 0.000 1.078 116 A CA -0.260 51.737 52.037 -0.068 0.000 0.761 116 A CB 0.060 19.014 19.000 -0.076 0.000 1.012 116 A HN 0.669 nan 8.150 nan 0.000 0.500 117 S N 2.466 118.088 115.700 -0.130 0.000 2.587 117 S HA 0.329 4.799 4.470 -0.000 0.000 0.260 117 S C 1.501 176.031 174.600 -0.116 0.000 1.353 117 S CA -0.064 58.069 58.200 -0.112 0.000 0.995 117 S CB 0.525 63.646 63.200 -0.132 0.000 0.912 117 S HN 1.363 nan 8.310 nan 0.000 0.568 118 G N 0.676 109.425 108.800 -0.086 0.000 2.446 118 G HA2 -0.071 3.888 3.960 -0.000 0.000 0.217 118 G HA3 -0.071 3.888 3.960 -0.000 0.000 0.217 118 G C 1.598 176.440 174.900 -0.098 0.000 1.168 118 G CA 0.975 46.030 45.100 -0.074 0.000 0.771 118 G HN 1.143 nan 8.290 nan 0.000 0.551 119 A N 0.718 123.465 122.820 -0.122 0.000 1.877 119 A HA 0.037 4.357 4.320 -0.000 0.000 0.216 119 A C 2.354 179.815 177.584 -0.205 0.000 1.186 119 A CA 1.488 53.440 52.037 -0.142 0.000 0.620 119 A CB -0.286 18.626 19.000 -0.146 0.000 0.822 119 A HN 0.276 nan 8.150 nan 0.000 0.443 120 I N -0.050 120.334 120.570 -0.311 0.000 2.252 120 I HA -0.173 3.997 4.170 -0.000 0.000 0.245 120 I C 2.925 178.900 176.117 -0.238 0.000 1.102 120 I CA 1.247 62.292 61.300 -0.424 0.000 1.385 120 I CB -1.600 35.957 38.000 -0.738 0.000 1.064 120 I HN 0.357 nan 8.210 nan 0.000 0.414 121 A N 0.300 123.019 122.820 -0.169 0.000 1.908 121 A HA -0.254 4.066 4.320 -0.000 0.000 0.218 121 A C 2.378 179.921 177.584 -0.069 0.000 1.181 121 A CA 1.921 53.900 52.037 -0.096 0.000 0.627 121 A CB -0.673 18.284 19.000 -0.072 0.000 0.818 121 A HN 0.516 nan 8.150 nan 0.000 0.445 122 E N -0.371 119.786 120.200 -0.072 0.000 2.072 122 E HA -0.199 4.151 4.350 -0.000 0.000 0.191 122 E C 2.232 178.812 176.600 -0.033 0.000 0.985 122 E CA 0.979 57.353 56.400 -0.043 0.000 0.801 122 E CB -0.112 29.562 29.700 -0.042 0.000 0.750 122 E HN 0.584 nan 8.360 nan 0.000 0.452 123 R N -0.172 120.289 120.500 -0.065 0.000 2.120 123 R HA -0.058 4.282 4.340 -0.000 0.000 0.234 123 R C 2.065 178.339 176.300 -0.043 0.000 1.123 123 R CA 0.976 57.046 56.100 -0.050 0.000 0.975 123 R CB -0.039 30.206 30.300 -0.092 0.000 0.866 123 R HN 0.270 nan 8.270 nan 0.000 0.446 124 L N -0.248 120.944 121.223 -0.052 0.000 2.640 124 L HA 0.151 4.491 4.340 -0.000 0.000 0.230 124 L C 0.292 177.155 176.870 -0.011 0.000 1.123 124 L CA 0.403 55.220 54.840 -0.039 0.000 0.900 124 L CB -0.216 41.825 42.059 -0.029 0.000 1.146 124 L HN 0.354 nan 8.230 nan 0.000 0.484 125 D N 1.772 122.174 120.400 0.002 0.000 2.697 125 D HA -0.195 4.445 4.640 -0.000 0.000 0.238 125 D C 0.059 176.364 176.300 0.009 0.000 1.152 125 D CA 1.294 55.305 54.000 0.019 0.000 0.666 125 D CB -2.269 38.562 40.800 0.052 0.000 1.037 125 D HN 0.571 nan 8.370 nan 0.000 0.423 126 I N -4.965 115.602 120.570 -0.005 0.000 3.042 126 I HA 0.764 4.933 4.170 -0.000 0.000 0.310 126 I C 0.193 176.303 176.117 -0.012 0.000 1.117 126 I CA -1.539 59.758 61.300 -0.005 0.000 1.003 126 I CB 1.906 39.903 38.000 -0.006 0.000 1.228 126 I HN 0.006 nan 8.210 nan 0.000 0.443 127 R N 2.280 122.775 120.500 -0.009 0.000 2.522 127 R HA 0.254 4.594 4.340 -0.000 0.000 0.284 127 R C -2.388 173.901 176.300 -0.019 0.000 1.032 127 R CA -1.257 54.836 56.100 -0.012 0.000 1.049 127 R CB -0.262 30.034 30.300 -0.007 0.000 0.956 127 R HN 0.415 nan 8.270 nan 0.000 0.422 128 P HA -0.054 nan 4.420 nan 0.000 0.265 128 P C 0.788 178.075 177.300 -0.022 0.000 1.187 128 P CA 0.979 64.061 63.100 -0.031 0.000 0.766 128 P CB 0.524 32.206 31.700 -0.030 0.000 0.820 129 G N 1.437 110.223 108.800 -0.023 0.000 2.284 129 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.247 129 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.247 129 G C 0.353 175.249 174.900 -0.006 0.000 1.012 129 G CA 0.135 45.227 45.100 -0.013 0.000 0.618 129 G HN 0.632 nan 8.290 nan 0.000 0.521 130 E N 1.229 121.425 120.200 -0.008 0.000 2.437 130 E HA 0.324 4.674 4.350 -0.000 0.000 0.263 130 E C 0.817 177.420 176.600 0.005 0.000 1.030 130 E CA -0.227 56.173 56.400 -0.001 0.000 0.934 130 E CB 0.283 29.982 29.700 -0.002 0.000 0.943 130 E HN 0.484 nan 8.360 nan 0.000 0.444 131 R N 1.833 122.340 120.500 0.012 0.000 2.490 131 R HA 0.327 4.667 4.340 -0.000 0.000 0.278 131 R C -0.196 176.125 176.300 0.036 0.000 1.069 131 R CA -0.508 55.605 56.100 0.022 0.000 1.080 131 R CB 1.093 31.404 30.300 0.018 0.000 1.030 131 R HN 0.418 nan 8.270 nan 0.000 0.491 135 T N 6.110 120.480 114.554 -0.306 0.000 2.809 135 T HA 0.457 4.806 4.350 -0.000 0.000 0.284 135 T C -0.781 173.745 174.700 -0.291 0.000 0.992 135 T CA -0.495 61.412 62.100 -0.321 0.000 0.957 135 T CB 1.233 69.933 68.868 -0.281 0.000 0.942 135 T HN 0.668 nan 8.240 nan 0.000 0.439 136 K N 2.822 123.084 120.400 -0.229 0.000 2.185 136 K HA 0.515 4.835 4.320 -0.000 0.000 0.269 136 K C -1.199 175.476 176.600 0.125 0.000 0.987 136 K CA -0.666 55.659 56.287 0.062 0.000 0.865 136 K CB 1.440 34.070 32.500 0.216 0.000 1.090 136 K HN 0.546 nan 8.250 nan 0.000 0.450 137 Y N 0.208 120.651 120.300 0.239 0.000 2.485 137 Y HA 0.374 4.924 4.550 -0.001 0.000 0.345 137 Y C -0.201 175.600 175.900 -0.165 0.000 0.998 137 Y CA -1.085 56.988 58.100 -0.044 0.000 1.059 137 Y CB 1.999 40.117 38.460 -0.569 0.000 1.234 137 Y HN 0.128 nan 8.280 nan 0.000 0.461 138 V N 4.162 124.034 119.914 -0.070 0.000 2.407 138 V HA 0.386 4.506 4.120 -0.000 0.000 0.291 138 V C -0.920 175.096 176.094 -0.130 0.000 1.018 138 V CA -1.000 61.209 62.300 -0.151 0.000 0.842 138 V CB 0.609 32.353 31.823 -0.132 0.000 0.996 138 V HN 0.496 nan 8.190 nan 0.000 0.426 139 F N 3.616 123.689 119.950 0.204 0.000 2.425 139 F HA 0.719 5.246 4.527 -0.001 0.000 0.331 139 F C 0.661 176.591 175.800 0.217 0.000 1.085 139 F CA -0.673 57.508 58.000 0.302 0.000 1.028 139 F CB 1.436 40.629 39.000 0.321 0.000 1.177 139 F HN 0.243 nan 8.300 nan 0.000 0.487 140 R N 0.706 121.445 120.500 0.398 0.000 2.621 140 R HA 0.265 4.605 4.340 -0.000 0.000 0.292 140 R C -1.683 174.710 176.300 0.154 0.000 0.969 140 R CA -0.970 55.258 56.100 0.212 0.000 0.887 140 R CB 1.927 32.290 30.300 0.106 0.000 1.180 140 R HN 0.475 nan 8.270 nan 0.000 0.450 141 D N 2.030 122.530 120.400 0.167 0.000 2.443 141 D HA 0.263 4.902 4.640 -0.000 0.000 0.221 141 D C 0.024 176.365 176.300 0.069 0.000 1.097 141 D CA 0.009 54.087 54.000 0.131 0.000 0.865 141 D CB 1.043 41.977 40.800 0.224 0.000 1.034 141 D HN 0.724 nan 8.370 nan 0.000 0.511 142 A N 3.215 126.039 122.820 0.007 0.000 2.687 142 A HA 0.031 4.351 4.320 -0.000 0.000 0.299 142 A C 1.519 179.110 177.584 0.013 0.000 1.497 142 A CA 1.619 53.658 52.037 0.002 0.000 0.751 142 A CB -1.904 17.107 19.000 0.018 0.000 1.048 142 A HN 1.584 nan 8.150 nan 0.000 0.464 143 G N -1.800 107.006 108.800 0.010 0.000 2.217 143 G HA2 -0.232 3.727 3.960 -0.000 0.000 0.246 143 G HA3 -0.232 3.727 3.960 -0.000 0.000 0.246 143 G C -0.038 174.883 174.900 0.035 0.000 0.990 143 G CA 0.972 46.080 45.100 0.015 0.000 0.627 143 G HN 1.693 nan 8.290 nan 0.000 0.522 144 E N 0.887 121.121 120.200 0.057 0.000 2.156 144 E HA 0.541 4.891 4.350 -0.000 0.000 0.279 144 E C 0.833 177.495 176.600 0.103 0.000 0.965 144 E CA -0.579 55.866 56.400 0.075 0.000 0.789 144 E CB 1.452 31.203 29.700 0.086 0.000 1.098 144 E HN 0.122 nan 8.360 nan 0.000 0.397 149 S N -0.767 115.124 115.700 0.318 0.000 2.550 149 S HA 0.837 5.307 4.470 -0.000 0.000 0.270 149 S C -1.145 173.647 174.600 0.320 0.000 1.145 149 S CA -0.645 57.748 58.200 0.321 0.000 0.852 149 S CB 2.399 65.796 63.200 0.330 0.000 1.119 149 S HN 0.531 nan 8.310 nan 0.000 0.465 150 T N 1.910 116.519 114.554 0.091 0.000 2.807 150 T HA 0.725 5.075 4.350 -0.000 0.000 0.279 150 T C -0.727 173.618 174.700 -0.591 0.000 0.993 150 T CA -0.551 61.379 62.100 -0.284 0.000 0.970 150 T CB 1.518 70.100 68.868 -0.476 0.000 0.950 150 T HN 0.748 nan 8.240 nan 0.000 0.441 151 S N 2.758 118.111 115.700 -0.578 0.000 2.500 151 S HA 0.712 5.182 4.470 -0.000 0.000 0.301 151 S C -1.578 172.750 174.600 -0.453 0.000 1.092 151 S CA -0.745 57.253 58.200 -0.337 0.000 1.030 151 S CB 0.786 64.005 63.200 0.032 0.000 1.031 151 S HN 0.629 nan 8.310 nan 0.000 0.483 152 W N 2.695 124.031 121.300 0.060 0.000 2.656 152 W HA 0.498 5.158 4.660 -0.000 0.000 0.327 152 W C -0.335 176.196 176.519 0.020 0.000 1.041 152 W CA -0.679 56.684 57.345 0.029 0.000 1.229 152 W CB 1.492 30.961 29.460 0.014 0.000 1.397 152 W HN 0.638 nan 8.180 nan 0.000 0.479 153 E N 2.448 122.771 120.200 0.206 0.000 2.266 153 E HA 0.351 4.701 4.350 -0.000 0.000 0.268 153 E C -2.477 174.179 176.600 0.094 0.000 0.879 153 E CA -2.047 54.426 56.400 0.121 0.000 0.762 153 E CB 2.715 32.460 29.700 0.075 0.000 1.199 153 E HN -0.097 nan 8.360 nan 0.000 0.422 154 P HA 0.079 nan 4.420 nan 0.000 0.276 154 P C 0.364 177.683 177.300 0.032 0.000 1.235 154 P CA -0.007 63.118 63.100 0.043 0.000 0.772 154 P CB 0.595 32.311 31.700 0.026 0.000 0.871 155 L N 2.235 123.475 121.223 0.028 0.000 2.362 155 L HA -0.148 4.192 4.340 -0.000 0.000 0.219 155 L C 2.197 179.076 176.870 0.014 0.000 1.134 155 L CA 1.190 56.041 54.840 0.018 0.000 0.807 155 L CB -0.754 41.314 42.059 0.015 0.000 0.927 155 L HN 0.405 nan 8.230 nan 0.000 0.447 156 A N -0.402 122.426 122.820 0.015 0.000 2.125 156 A HA -0.074 4.245 4.320 -0.000 0.000 0.219 156 A C 2.186 179.777 177.584 0.012 0.000 1.156 156 A CA 1.472 53.517 52.037 0.012 0.000 0.671 156 A CB -0.291 18.716 19.000 0.012 0.000 0.794 156 A HN 0.254 nan 8.150 nan 0.000 0.459 157 V N -1.100 118.822 119.914 0.013 0.000 2.690 157 V HA -0.054 4.066 4.120 -0.000 0.000 0.240 157 V C 2.534 178.633 176.094 0.008 0.000 1.078 157 V CA 1.915 64.222 62.300 0.011 0.000 1.102 157 V CB -0.369 31.461 31.823 0.012 0.000 0.800 157 V HN 0.703 nan 8.190 nan 0.000 0.479 158 T N -1.606 112.954 114.554 0.009 0.000 3.022 158 T HA 0.226 4.576 4.350 -0.000 0.000 0.250 158 T C 1.169 175.871 174.700 0.004 0.000 1.060 158 T CA 0.505 62.609 62.100 0.006 0.000 1.013 158 T CB -0.080 68.793 68.868 0.008 0.000 0.982 158 T HN 0.410 nan 8.240 nan 0.000 0.508 159 G N 1.563 110.367 108.800 0.006 0.000 2.305 159 G HA2 0.312 4.272 3.960 -0.000 0.000 0.243 159 G HA3 0.312 4.272 3.960 -0.000 0.000 0.243 159 G C 0.180 175.081 174.900 0.002 0.000 1.288 159 G CA -0.666 44.436 45.100 0.004 0.000 0.901 159 G HN 0.495 nan 8.290 nan 0.000 0.516 160 R N -0.563 119.937 120.500 -0.000 0.000 3.651 160 R HA -0.185 4.154 4.340 -0.000 0.000 0.292 160 R C 0.603 176.903 176.300 0.000 0.000 1.161 160 R CA 1.137 57.237 56.100 -0.000 0.000 0.787 160 R CB -2.488 27.812 30.300 0.001 0.000 1.249 160 R HN 0.955 nan 8.270 nan 0.000 0.476 161 T N -4.527 110.027 114.554 -0.000 0.000 2.916 161 T HA 0.573 4.923 4.350 -0.000 0.000 0.292 161 T C -1.939 172.761 174.700 -0.000 0.000 1.064 161 T CA -1.716 60.385 62.100 0.000 0.000 1.011 161 T CB 2.273 71.141 68.868 0.000 0.000 1.152 161 T HN -0.248 nan 8.240 nan 0.000 0.510 162 P HA 0.120 nan 4.420 nan 0.000 0.230 162 P C 0.623 177.925 177.300 0.003 0.000 1.158 162 P CA 0.303 63.404 63.100 0.002 0.000 0.769 162 P CB -0.259 31.443 31.700 0.003 0.000 0.807 166 P HA -0.132 nan 4.420 nan 0.000 0.218 166 P C 0.488 177.843 177.300 0.092 0.000 1.148 166 P CA 1.245 64.378 63.100 0.055 0.000 0.822 166 P CB 0.322 32.076 31.700 0.091 0.000 0.784 167 E N -0.347 119.899 120.200 0.078 0.000 2.585 167 E HA 0.224 4.573 4.350 -0.000 0.000 0.206 167 E C -0.055 176.597 176.600 0.086 0.000 1.007 167 E CA 0.129 56.611 56.400 0.137 0.000 1.028 167 E CB 0.386 30.184 29.700 0.164 0.000 1.087 167 E HN 0.429 nan 8.360 nan 0.000 0.455 168 E N -0.886 119.346 120.200 0.053 0.000 2.433 168 E HA 0.608 4.957 4.350 -0.000 0.000 0.278 168 E C -0.056 176.562 176.600 0.030 0.000 0.976 168 E CA -0.585 55.835 56.400 0.033 0.000 0.793 168 E CB 2.077 31.781 29.700 0.008 0.000 1.311 168 E HN 0.115 nan 8.360 nan 0.000 0.460 169 G N 0.957 109.771 108.800 0.023 0.000 2.725 169 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.220 169 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.220 169 G C -2.063 172.853 174.900 0.027 0.000 1.357 169 G CA -0.465 44.647 45.100 0.020 0.000 0.866 169 G HN 0.507 nan 8.290 nan 0.000 0.548 170 P HA 0.130 nan 4.420 nan 0.000 0.223 170 P C 1.399 178.716 177.300 0.029 0.000 1.151 170 P CA 1.564 64.678 63.100 0.023 0.000 0.787 170 P CB 0.080 31.790 31.700 0.015 0.000 0.788 171 V N -1.807 118.124 119.914 0.029 0.000 3.427 171 V HA 0.286 4.405 4.120 -0.000 0.000 0.305 171 V C 1.264 177.388 176.094 0.049 0.000 1.412 171 V CA -0.011 62.308 62.300 0.031 0.000 1.086 171 V CB -0.405 31.427 31.823 0.015 0.000 0.964 171 V HN 0.026 nan 8.190 nan 0.000 0.439 172 G N 0.816 109.653 108.800 0.062 0.000 2.414 172 G HA2 0.433 4.392 3.960 -0.000 0.000 0.236 172 G HA3 0.433 4.392 3.960 -0.000 0.000 0.236 172 G C 0.701 175.689 174.900 0.148 0.000 1.293 172 G CA 0.803 45.959 45.100 0.094 0.000 0.869 172 G HN 1.018 nan 8.290 nan 0.000 0.556 176 V N 0.146 119.968 119.914 -0.152 0.000 2.323 176 V HA -0.104 4.015 4.120 -0.000 0.000 0.244 176 V C 2.952 178.861 176.094 -0.309 0.000 1.041 176 V CA 2.062 64.230 62.300 -0.219 0.000 1.025 176 V CB -0.612 31.047 31.823 -0.274 0.000 0.656 176 V HN 0.551 nan 8.190 nan 0.000 0.451 177 V N -0.290 119.381 119.914 -0.405 0.000 2.295 177 V HA -0.217 3.902 4.120 -0.000 0.000 0.246 177 V C 2.611 178.607 176.094 -0.163 0.000 1.049 177 V CA 1.870 63.978 62.300 -0.319 0.000 1.024 177 V CB -0.657 31.001 31.823 -0.274 0.000 0.648 177 V HN 0.519 nan 8.190 nan 0.000 0.447 178 E N 0.227 120.355 120.200 -0.120 0.000 2.072 178 E HA -0.087 4.262 4.350 -0.000 0.000 0.191 178 E C 1.550 178.117 176.600 -0.055 0.000 0.985 178 E CA 0.570 56.929 56.400 -0.067 0.000 0.801 178 E CB -0.128 29.547 29.700 -0.042 0.000 0.750 178 E HN 0.593 nan 8.360 nan 0.000 0.452 182 A N 0.749 123.557 122.820 -0.020 0.000 2.067 182 A HA 0.198 4.518 4.320 -0.000 0.000 0.219 182 A C 1.507 179.086 177.584 -0.008 0.000 1.158 182 A CA 1.557 53.587 52.037 -0.011 0.000 0.661 182 A CB -0.826 18.169 19.000 -0.008 0.000 0.801 182 A HN 1.327 nan 8.150 nan 0.000 0.452 183 I N -5.808 114.756 120.570 -0.010 0.000 3.762 183 I HA 0.266 4.436 4.170 -0.000 0.000 0.333 183 I C -0.874 175.240 176.117 -0.005 0.000 1.566 183 I CA -0.249 61.047 61.300 -0.006 0.000 1.129 183 I CB 0.078 38.075 38.000 -0.005 0.000 1.218 183 I HN -0.040 nan 8.210 nan 0.000 0.456 184 D N 1.370 121.766 120.400 -0.007 0.000 2.772 184 D HA -0.123 4.517 4.640 -0.000 0.000 0.233 184 D C -0.268 176.031 176.300 -0.002 0.000 1.143 184 D CA 0.527 54.524 54.000 -0.004 0.000 0.700 184 D CB -1.130 39.670 40.800 -0.000 0.000 1.076 184 D HN 0.295 nan 8.370 nan 0.000 0.430 185 V N 1.635 121.544 119.914 -0.008 0.000 2.334 185 V HA 0.320 4.439 4.120 -0.000 0.000 0.281 185 V C 0.908 176.995 176.094 -0.012 0.000 1.016 185 V CA -0.569 61.728 62.300 -0.005 0.000 0.832 185 V CB 1.593 33.410 31.823 -0.009 0.000 0.999 185 V HN 0.065 nan 8.190 nan 0.000 0.439 186 I N 5.673 126.244 120.570 0.001 0.000 2.281 186 I HA 0.208 4.378 4.170 -0.000 0.000 0.293 186 I C 0.074 176.199 176.117 0.013 0.000 1.085 186 I CA -0.408 60.892 61.300 0.000 0.000 1.257 186 I CB 1.220 39.225 38.000 0.009 0.000 1.430 186 I HN 0.290 nan 8.210 nan 0.000 0.489 187 V N 6.740 126.647 119.914 -0.011 0.000 2.485 187 V HA -0.020 4.099 4.120 -0.000 0.000 0.287 187 V C 0.638 176.767 176.094 0.057 0.000 1.022 187 V CA 0.254 62.564 62.300 0.017 0.000 1.067 187 V CB 0.686 32.450 31.823 -0.097 0.000 0.967 187 V HN 0.844 nan 8.190 nan 0.000 0.479 188 D N 2.127 122.593 120.400 0.110 0.000 2.500 188 D HA 0.169 4.809 4.640 -0.000 0.000 0.218 188 D C 0.126 176.501 176.300 0.124 0.000 1.140 188 D CA -0.195 53.862 54.000 0.095 0.000 0.830 188 D CB 0.195 41.036 40.800 0.069 0.000 1.055 188 D HN 0.549 nan 8.370 nan 0.000 0.512 189 N N -0.982 117.840 118.700 0.202 0.000 2.396 189 N HA 0.574 5.313 4.740 -0.000 0.000 0.275 189 N C -2.196 173.520 175.510 0.342 0.000 1.218 189 N CA -0.857 52.321 53.050 0.214 0.000 0.812 189 N CB 3.451 42.017 38.487 0.132 0.000 1.592 189 N HN -0.057 nan 8.380 nan 0.000 0.480 190 V N 0.648 120.708 119.914 0.243 0.000 2.760 190 V HA 0.638 4.758 4.120 -0.000 0.000 0.309 190 V C -1.135 175.038 176.094 0.131 0.000 1.077 190 V CA -0.143 62.259 62.300 0.170 0.000 0.910 190 V CB 2.004 33.809 31.823 -0.029 0.000 1.008 190 V HN 0.720 nan 8.190 nan 0.000 0.424 191 T N 6.291 120.950 114.554 0.175 0.000 2.795 191 T HA 0.567 4.917 4.350 -0.000 0.000 0.282 191 T C -0.878 173.842 174.700 0.032 0.000 0.980 191 T CA -0.404 61.765 62.100 0.116 0.000 1.012 191 T CB 0.929 69.928 68.868 0.218 0.000 0.936 191 T HN 0.779 nan 8.240 nan 0.000 0.457 192 E N 2.579 122.785 120.200 0.009 0.000 2.241 192 E HA 0.271 4.621 4.350 -0.000 0.000 0.263 192 E C -0.959 175.632 176.600 -0.014 0.000 0.882 192 E CA -0.647 55.761 56.400 0.013 0.000 0.769 192 E CB 2.123 31.879 29.700 0.092 0.000 1.185 192 E HN 0.589 nan 8.360 nan 0.000 0.415 193 E N 1.990 122.192 120.200 0.004 0.000 2.129 193 E HA 0.329 4.679 4.350 -0.000 0.000 0.268 193 E C -0.786 175.822 176.600 0.014 0.000 0.900 193 E CA -0.680 55.715 56.400 -0.007 0.000 0.755 193 E CB 2.282 31.982 29.700 0.000 0.000 1.117 193 E HN 0.116 nan 8.360 nan 0.000 0.410 194 V N 2.889 122.809 119.914 0.011 0.000 2.350 194 V HA 0.539 4.659 4.120 -0.000 0.000 0.276 194 V C 0.568 176.675 176.094 0.021 0.000 1.028 194 V CA -0.451 61.870 62.300 0.036 0.000 0.860 194 V CB 1.238 33.106 31.823 0.075 0.000 0.990 194 V HN 0.782 nan 8.190 nan 0.000 0.453 195 G N 3.061 111.875 108.800 0.024 0.000 2.788 195 G HA2 0.871 4.830 3.960 -0.000 0.000 0.293 195 G HA3 0.871 4.830 3.960 -0.000 0.000 0.293 195 G C -1.057 173.854 174.900 0.019 0.000 1.305 195 G CA -0.405 44.706 45.100 0.019 0.000 1.005 195 G HN 1.074 nan 8.290 nan 0.000 0.496 196 A N -0.161 122.668 122.820 0.015 0.000 2.455 196 A HA 0.930 5.250 4.320 -0.000 0.000 0.300 196 A C -0.325 177.265 177.584 0.010 0.000 1.040 196 A CA -0.711 51.333 52.037 0.011 0.000 0.697 196 A CB 1.631 20.639 19.000 0.013 0.000 1.265 196 A HN 1.285 nan 8.150 nan 0.000 0.407 197 R N 0.820 121.323 120.500 0.003 0.000 2.716 197 R HA 0.690 5.030 4.340 -0.000 0.000 0.271 197 R C -3.342 172.956 176.300 -0.005 0.000 1.028 197 R CA -1.778 54.326 56.100 0.007 0.000 0.883 197 R CB 0.785 31.094 30.300 0.015 0.000 1.250 197 R HN 0.348 nan 8.270 nan 0.000 0.465 198 P HA 0.077 nan 4.420 nan 0.000 0.267 198 P C -0.141 177.158 177.300 -0.001 0.000 1.200 198 P CA 0.193 63.295 63.100 0.003 0.000 0.772 198 P CB 0.588 32.301 31.700 0.021 0.000 0.855 199 G N 2.438 111.229 108.800 -0.015 0.000 2.467 199 G HA2 0.337 4.296 3.960 -0.000 0.000 0.257 199 G HA3 0.337 4.296 3.960 -0.000 0.000 0.257 199 G C -0.286 174.630 174.900 0.027 0.000 1.227 199 G CA -0.617 44.480 45.100 -0.006 0.000 0.835 199 G HN 0.405 nan 8.290 nan 0.000 0.556 200 L N 1.225 122.475 121.223 0.045 0.000 2.467 200 L HA 0.145 4.485 4.340 -0.000 0.000 0.270 200 L C 2.150 179.054 176.870 0.057 0.000 1.205 200 L CA -0.175 54.700 54.840 0.059 0.000 0.828 200 L CB 0.744 42.853 42.059 0.084 0.000 1.101 200 L HN 0.695 nan 8.230 nan 0.000 0.479 201 A N 2.190 125.042 122.820 0.053 0.000 1.892 201 A HA -0.254 4.065 4.320 -0.000 0.000 0.218 201 A C 2.303 179.920 177.584 0.055 0.000 1.188 201 A CA 2.231 54.297 52.037 0.048 0.000 0.631 201 A CB -0.949 18.076 19.000 0.041 0.000 0.822 201 A HN 0.920 nan 8.150 nan 0.000 0.447 202 E N -0.083 120.161 120.200 0.074 0.000 2.204 202 E HA -0.175 4.174 4.350 -0.000 0.000 0.194 202 E C 1.733 178.403 176.600 0.115 0.000 0.989 202 E CA 1.437 57.897 56.400 0.100 0.000 0.824 202 E CB -0.656 29.120 29.700 0.127 0.000 0.756 202 E HN 0.872 nan 8.360 nan 0.000 0.477 203 E N -0.097 120.165 120.200 0.104 0.000 2.046 203 E HA 0.026 4.376 4.350 -0.000 0.000 0.190 203 E C 2.328 178.917 176.600 -0.018 0.000 0.982 203 E CA 0.881 57.290 56.400 0.016 0.000 0.800 203 E CB -0.125 29.595 29.700 0.034 0.000 0.756 203 E HN 0.456 nan 8.360 nan 0.000 0.449 204 L N 0.848 122.082 121.223 0.019 0.000 2.083 204 L HA -0.200 4.139 4.340 -0.000 0.000 0.209 204 L C 2.433 179.323 176.870 0.034 0.000 1.083 204 L CA 0.902 55.766 54.840 0.039 0.000 0.752 204 L CB -0.333 41.763 42.059 0.062 0.000 0.899 204 L HN 0.197 nan 8.230 nan 0.000 0.433 205 L N -1.039 120.198 121.223 0.024 0.000 2.141 205 L HA -0.156 4.184 4.340 -0.000 0.000 0.209 205 L C 2.542 179.408 176.870 -0.007 0.000 1.094 205 L CA 1.245 56.094 54.840 0.015 0.000 0.763 205 L CB -0.732 41.339 42.059 0.019 0.000 0.908 205 L HN 0.278 nan 8.230 nan 0.000 0.437 206 T N -0.041 114.491 114.554 -0.037 0.000 2.770 206 T HA -0.075 4.275 4.350 -0.000 0.000 0.263 206 T C 1.866 176.529 174.700 -0.061 0.000 1.039 206 T CA 1.012 63.060 62.100 -0.086 0.000 1.142 206 T CB -0.108 68.639 68.868 -0.203 0.000 0.868 206 T HN 0.184 nan 8.240 nan 0.000 0.435 207 L N 0.367 121.565 121.223 -0.043 0.000 2.492 207 L HA 0.262 4.602 4.340 -0.000 0.000 0.223 207 L C 1.713 178.617 176.870 0.057 0.000 1.132 207 L CA 0.354 55.198 54.840 0.007 0.000 0.850 207 L CB -0.324 41.741 42.059 0.010 0.000 0.966 207 L HN 0.526 nan 8.230 nan 0.000 0.454 208 G N 0.297 109.126 108.800 0.048 0.000 2.171 208 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.238 208 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.238 208 G C 0.340 175.289 174.900 0.081 0.000 1.039 208 G CA -0.092 45.040 45.100 0.054 0.000 0.759 208 G HN 0.496 nan 8.290 nan 0.000 0.501 209 G N -1.319 107.562 108.800 0.134 0.000 2.462 209 G HA2 0.838 4.797 3.960 -0.000 0.000 0.319 209 G HA3 0.838 4.797 3.960 -0.000 0.000 0.319 209 G C 0.395 175.357 174.900 0.103 0.000 1.171 209 G CA 0.051 45.266 45.100 0.193 0.000 0.920 209 G HN 1.509 nan 8.290 nan 0.000 0.499 210 V N -1.220 118.732 119.914 0.063 0.000 2.686 210 V HA 0.465 4.584 4.120 -0.000 0.000 0.295 210 V C -2.252 173.890 176.094 0.080 0.000 1.057 210 V CA -2.326 60.002 62.300 0.046 0.000 1.012 210 V CB 1.045 32.872 31.823 0.006 0.000 1.006 210 V HN 0.498 nan 8.190 nan 0.000 0.477 211 P HA 0.180 nan 4.420 nan 0.000 0.261 211 P C 1.084 178.424 177.300 0.067 0.000 1.165 211 P CA 2.045 65.179 63.100 0.057 0.000 0.759 211 P CB 0.333 32.056 31.700 0.038 0.000 0.772 212 G N 1.698 110.542 108.800 0.072 0.000 2.258 212 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.233 212 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.233 212 G C 0.344 175.311 174.900 0.111 0.000 1.006 212 G CA 0.132 45.275 45.100 0.072 0.000 0.620 212 G HN 0.848 nan 8.290 nan 0.000 0.511 213 H N 1.204 120.286 119.070 0.020 0.000 3.167 213 H HA 0.268 4.823 4.556 -0.000 0.000 0.306 213 H C 0.533 175.877 175.328 0.027 0.000 0.965 213 H CA 0.337 56.398 56.048 0.022 0.000 1.408 213 H CB 0.423 30.198 29.762 0.022 0.000 1.406 213 H HN 0.150 nan 8.280 nan 0.000 0.576 214 V N 6.369 126.255 119.914 -0.047 0.000 2.811 214 V HA 0.062 4.181 4.120 -0.000 0.000 0.302 214 V C 0.428 176.323 176.094 -0.333 0.000 1.063 214 V CA 0.157 62.380 62.300 -0.130 0.000 1.088 214 V CB 1.185 33.004 31.823 -0.007 0.000 0.982 214 V HN 0.613 nan 8.190 nan 0.000 0.485 215 V N 3.434 123.241 119.914 -0.178 0.000 2.960 215 V HA 0.674 4.794 4.120 -0.000 0.000 0.315 215 V C -0.613 175.449 176.094 -0.052 0.000 1.087 215 V CA -1.067 61.147 62.300 -0.143 0.000 0.982 215 V CB 1.952 33.709 31.823 -0.111 0.000 1.039 215 V HN 0.609 nan 8.190 nan 0.000 0.437 216 L N 2.559 123.766 121.223 -0.025 0.000 2.312 216 L HA 0.677 5.017 4.340 -0.000 0.000 0.281 216 L C -0.686 176.185 176.870 0.003 0.000 1.070 216 L CA -0.640 54.200 54.840 0.001 0.000 0.805 216 L CB 1.755 43.825 42.059 0.018 0.000 1.174 216 L HN 0.570 nan 8.230 nan 0.000 0.434 217 V N 4.863 124.787 119.914 0.017 0.000 2.409 217 V HA 0.375 4.494 4.120 -0.000 0.000 0.290 217 V C -0.008 176.107 176.094 0.035 0.000 1.017 217 V CA -0.379 61.939 62.300 0.030 0.000 0.841 217 V CB 1.636 33.486 31.823 0.044 0.000 1.003 217 V HN 0.500 nan 8.190 nan 0.000 0.426 218 I N 4.213 124.801 120.570 0.030 0.000 2.301 218 I HA 0.327 4.497 4.170 -0.000 0.000 0.292 218 I C 0.476 176.618 176.117 0.041 0.000 1.046 218 I CA -0.087 61.233 61.300 0.033 0.000 1.282 218 I CB 1.091 39.099 38.000 0.013 0.000 1.409 218 I HN 0.674 nan 8.210 nan 0.000 0.484 219 Q N 7.473 127.300 119.800 0.045 0.000 2.423 219 Q HA 0.175 4.515 4.340 -0.000 0.000 0.235 219 Q C -0.444 175.573 176.000 0.028 0.000 1.100 219 Q CA -0.509 55.327 55.803 0.055 0.000 0.908 219 Q CB 0.551 29.318 28.738 0.049 0.000 1.312 219 Q HN 0.493 nan 8.270 nan 0.000 0.497 220 R N 2.754 123.258 120.500 0.006 0.000 2.407 220 R HA 0.446 4.785 4.340 -0.000 0.000 0.303 220 R C -1.348 174.891 176.300 -0.101 0.000 0.981 220 R CA -0.100 55.955 56.100 -0.076 0.000 0.905 220 R CB 1.642 31.850 30.300 -0.153 0.000 1.099 220 R HN 0.556 nan 8.270 nan 0.000 0.459 221 T N 4.355 118.823 114.554 -0.144 0.000 2.937 221 T HA 0.318 4.668 4.350 -0.000 0.000 0.297 221 T C -1.184 173.321 174.700 -0.325 0.000 0.991 221 T CA -0.428 61.534 62.100 -0.230 0.000 0.990 221 T CB 0.663 69.398 68.868 -0.222 0.000 0.991 221 T HN 0.304 nan 8.240 nan 0.000 0.440 222 Y N 2.002 122.149 120.300 -0.256 0.000 2.299 222 Y HA 0.594 5.144 4.550 -0.001 0.000 0.326 222 Y C -0.221 175.433 175.900 -0.410 0.000 1.164 222 Y CA -0.897 57.097 58.100 -0.176 0.000 1.234 222 Y CB 0.645 39.051 38.460 -0.090 0.000 1.219 222 Y HN 0.538 nan 8.280 nan 0.000 0.497 223 F N 1.197 121.274 119.950 0.211 0.000 2.529 223 F HA 0.661 5.187 4.527 -0.000 0.000 0.320 223 F C -0.219 175.632 175.800 0.085 0.000 1.118 223 F CA -1.094 56.974 58.000 0.114 0.000 0.915 223 F CB 1.735 40.780 39.000 0.074 0.000 1.161 223 F HN 0.480 nan 8.300 nan 0.000 0.445 224 A N 2.085 125.033 122.820 0.214 0.000 2.394 224 A HA 0.573 4.893 4.320 -0.000 0.000 0.333 224 A C 0.226 177.887 177.584 0.128 0.000 1.397 224 A CA -0.529 51.586 52.037 0.130 0.000 0.884 224 A CB -0.078 18.962 19.000 0.067 0.000 1.147 224 A HN 0.934 nan 8.150 nan 0.000 0.505 225 S N 1.152 116.922 115.700 0.116 0.000 3.749 225 S HA -0.130 4.339 4.470 -0.000 0.000 0.348 225 S C 1.444 176.099 174.600 0.090 0.000 1.045 225 S CA 1.496 59.744 58.200 0.080 0.000 1.051 225 S CB -1.618 61.616 63.200 0.056 0.000 0.898 225 S HN 2.727 nan 8.310 nan 0.000 0.472 226 G N 0.403 109.279 108.800 0.125 0.000 2.225 226 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.254 226 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.254 226 G C -0.073 174.980 174.900 0.255 0.000 0.988 226 G CA 0.522 45.686 45.100 0.107 0.000 0.625 226 G HN 0.913 nan 8.290 nan 0.000 0.527 227 R N 1.335 121.990 120.500 0.258 0.000 2.294 227 R HA 0.569 4.908 4.340 -0.000 0.000 0.319 227 R C -2.667 173.743 176.300 0.184 0.000 0.984 227 R CA -2.052 54.176 56.100 0.213 0.000 0.861 227 R CB 1.396 31.761 30.300 0.108 0.000 1.104 227 R HN 0.051 nan 8.270 nan 0.000 0.451 228 P HA -0.050 nan 4.420 nan 0.000 0.268 228 P C 0.160 177.392 177.300 -0.113 0.000 1.204 228 P CA -0.102 62.833 63.100 -0.275 0.000 0.768 228 P CB 1.074 32.619 31.700 -0.259 0.000 0.842 229 V N -0.607 119.242 119.914 -0.110 0.000 3.612 229 V HA 0.377 4.497 4.120 -0.000 0.000 0.268 229 V C 0.357 176.456 176.094 0.009 0.000 1.365 229 V CA 0.540 62.826 62.300 -0.024 0.000 1.044 229 V CB 0.143 31.960 31.823 -0.009 0.000 0.820 229 V HN 0.434 nan 8.190 nan 0.000 0.444 230 E N -0.214 119.994 120.200 0.013 0.000 2.375 230 E HA 0.513 4.862 4.350 -0.000 0.000 0.280 230 E C -1.767 174.863 176.600 0.051 0.000 0.972 230 E CA 0.025 56.481 56.400 0.094 0.000 0.782 230 E CB 2.701 32.518 29.700 0.195 0.000 1.229 230 E HN 0.211 nan 8.360 nan 0.000 0.439 231 T N 0.739 115.373 114.554 0.134 0.000 2.923 231 T HA 0.848 5.198 4.350 -0.000 0.000 0.311 231 T C -1.817 173.076 174.700 0.323 0.000 1.183 231 T CA 0.119 62.302 62.100 0.140 0.000 1.020 231 T CB 1.268 70.190 68.868 0.090 0.000 1.165 231 T HN 0.624 nan 8.240 nan 0.000 0.482 232 A N 2.689 125.663 122.820 0.258 0.000 2.604 232 A HA 0.692 5.012 4.320 -0.000 0.000 0.295 232 A C -1.943 175.791 177.584 0.249 0.000 1.067 232 A CA -0.766 51.425 52.037 0.257 0.000 0.683 232 A CB 1.572 20.623 19.000 0.085 0.000 1.281 232 A HN 0.685 nan 8.150 nan 0.000 0.407 233 D N 1.393 121.951 120.400 0.263 0.000 2.349 233 D HA 0.477 5.117 4.640 -0.000 0.000 0.232 233 D C -0.610 175.765 176.300 0.126 0.000 1.071 233 D CA 0.096 54.216 54.000 0.199 0.000 0.832 233 D CB 1.676 42.637 40.800 0.267 0.000 1.086 233 D HN 0.216 nan 8.370 nan 0.000 0.504 234 V N 2.604 122.559 119.914 0.068 0.000 2.394 234 V HA 0.386 4.506 4.120 -0.000 0.000 0.282 234 V C 0.254 176.356 176.094 0.013 0.000 1.031 234 V CA -0.757 61.560 62.300 0.027 0.000 0.881 234 V CB 1.797 33.581 31.823 -0.064 0.000 0.982 234 V HN 0.222 nan 8.190 nan 0.000 0.451 235 V N 5.889 125.812 119.914 0.015 0.000 2.487 235 V HA 0.678 4.798 4.120 -0.000 0.000 0.298 235 V C -0.255 175.809 176.094 -0.050 0.000 1.028 235 V CA -0.564 61.732 62.300 -0.008 0.000 0.860 235 V CB 1.894 33.723 31.823 0.011 0.000 0.991 235 V HN 0.782 nan 8.190 nan 0.000 0.427 236 V N 3.272 123.152 119.914 -0.057 0.000 2.876 236 V HA 0.772 4.892 4.120 -0.000 0.000 0.312 236 V C -2.779 173.321 176.094 0.011 0.000 1.085 236 V CA -2.729 59.533 62.300 -0.064 0.000 0.945 236 V CB 2.374 34.094 31.823 -0.170 0.000 1.017 236 V HN 0.651 nan 8.190 nan 0.000 0.428 237 P HA 0.203 nan 4.420 nan 0.000 0.267 237 P C 0.712 178.104 177.300 0.154 0.000 1.209 237 P CA 0.485 63.639 63.100 0.090 0.000 0.763 237 P CB 1.451 33.313 31.700 0.271 0.000 0.816 238 A N 4.814 127.655 122.820 0.035 0.000 1.902 238 A HA -0.202 4.117 4.320 -0.000 0.000 0.217 238 A C 1.769 179.445 177.584 0.153 0.000 1.181 238 A CA 1.912 54.005 52.037 0.093 0.000 0.623 238 A CB -1.084 17.941 19.000 0.043 0.000 0.818 238 A HN 0.597 nan 8.150 nan 0.000 0.443 239 D N -0.675 119.889 120.400 0.274 0.000 2.310 239 D HA -0.148 4.491 4.640 -0.000 0.000 0.212 239 D C 1.635 177.959 176.300 0.040 0.000 0.965 239 D CA 0.999 55.096 54.000 0.162 0.000 0.879 239 D CB -0.326 40.555 40.800 0.136 0.000 0.921 239 D HN 0.568 nan 8.370 nan 0.000 0.510 240 R N -1.750 118.758 120.500 0.013 0.000 2.394 240 R HA 0.172 4.512 4.340 -0.000 0.000 0.220 240 R C -0.151 175.846 176.300 -0.506 0.000 0.887 240 R CA -0.060 55.891 56.100 -0.248 0.000 1.034 240 R CB 0.698 30.817 30.300 -0.301 0.000 1.179 240 R HN 0.123 nan 8.270 nan 0.000 0.561 241 Y N 0.298 120.621 120.300 0.038 0.000 2.499 241 Y HA 0.476 5.026 4.550 -0.001 0.000 0.347 241 Y C 0.034 175.938 175.900 0.006 0.000 0.987 241 Y CA -0.981 57.127 58.100 0.014 0.000 1.044 241 Y CB 1.730 40.190 38.460 0.000 0.000 1.245 241 Y HN -0.339 nan 8.280 nan 0.000 0.461 242 R N 0.901 121.502 120.500 0.170 0.000 2.803 242 R HA 0.725 5.065 4.340 -0.000 0.000 0.276 242 R C -1.549 174.786 176.300 0.058 0.000 0.978 242 R CA -1.206 54.950 56.100 0.092 0.000 0.939 242 R CB 2.368 32.700 30.300 0.054 0.000 1.179 242 R HN 0.399 nan 8.270 nan 0.000 0.472 243 V N 2.052 121.978 119.914 0.020 0.000 2.383 243 V HA 0.418 4.538 4.120 -0.000 0.000 0.275 243 V C -0.041 175.975 176.094 -0.130 0.000 1.036 243 V CA -0.506 61.749 62.300 -0.075 0.000 0.889 243 V CB 1.261 33.070 31.823 -0.023 0.000 0.985 243 V HN 0.855 nan 8.190 nan 0.000 0.459 244 A N 5.545 128.192 122.820 -0.290 0.000 2.303 244 A HA 0.839 5.159 4.320 -0.000 0.000 0.320 244 A C -1.257 176.042 177.584 -0.476 0.000 1.192 244 A CA -0.414 51.468 52.037 -0.258 0.000 0.821 244 A CB 0.573 19.500 19.000 -0.122 0.000 1.188 244 A HN 0.729 nan 8.150 nan 0.000 0.492 245 Y N 1.142 121.320 120.300 -0.203 0.000 2.485 245 Y HA 0.532 5.082 4.550 -0.000 0.000 0.345 245 Y C 0.267 175.952 175.900 -0.358 0.000 0.998 245 Y CA -0.490 57.515 58.100 -0.158 0.000 1.059 245 Y CB 2.003 40.409 38.460 -0.089 0.000 1.234 245 Y HN 0.642 nan 8.280 nan 0.000 0.461 246 H N 4.213 123.362 119.070 0.132 0.000 2.727 246 H HA 0.491 5.047 4.556 -0.000 0.000 0.330 246 H C -1.228 174.143 175.328 0.072 0.000 0.986 246 H CA -0.548 55.545 56.048 0.076 0.000 1.251 246 H CB 1.562 31.346 29.762 0.036 0.000 1.493 246 H HN 0.502 nan 8.280 nan 0.000 0.515 247 L N 3.857 125.159 121.223 0.131 0.000 2.354 247 L HA 0.460 4.800 4.340 -0.000 0.000 0.269 247 L C -1.983 174.925 176.870 0.063 0.000 1.005 247 L CA -2.051 52.839 54.840 0.083 0.000 0.819 247 L CB 1.634 43.718 42.059 0.042 0.000 1.311 247 L HN 0.396 nan 8.230 nan 0.000 0.423 248 P HA 0.301 nan 4.420 nan 0.000 0.278 248 P C -1.034 176.279 177.300 0.022 0.000 1.238 248 P CA -0.417 62.703 63.100 0.034 0.000 0.794 248 P CB 1.239 32.956 31.700 0.028 0.000 0.955 249 V N 1.713 121.639 119.914 0.019 0.000 2.313 249 V HA 0.554 4.674 4.120 -0.000 0.000 0.278 249 V C 0.720 176.819 176.094 0.008 0.000 1.017 249 V CA -0.372 61.934 62.300 0.011 0.000 0.823 249 V CB 0.242 32.072 31.823 0.011 0.000 1.010 249 V HN 0.783 nan 8.190 nan 0.000 0.443 250 K N 0.000 120.403 120.400 0.005 0.000 2.780 250 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 250 K CA 0.000 56.289 56.287 0.003 0.000 0.838 250 K CB 0.000 32.501 32.500 0.002 0.000 1.064 250 K HN 0.000 nan 8.250 nan 0.000 0.543