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 1eav_1_G DATA FIRST_RESID 3 DATA SEQUENCE GPEYKVAILT VSDTVSAGAG PDRSGPRAVS VVDSSSEKLG GAKVVATAVV DATA SEQUENCE PDEVERIKDI LQKWSDVDEX DLILTLGGTG FTPRDVTPEA TKKVIERETP DATA SEQUENCE GLLFVXXQES LKITPFAXLS RSAAGIRGST LIINXPGNPN AVAECXEALL DATA SEQUENCE PALKHALKQI 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 3 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 3 G C 0.000 174.868 174.900 -0.053 0.000 0.946 3 G CA 0.000 45.075 45.100 -0.042 0.000 0.502 4 P HA 0.300 nan 4.420 nan 0.000 0.262 4 P C 0.388 177.636 177.300 -0.087 0.000 1.182 4 P CA 0.393 63.460 63.100 -0.054 0.000 0.761 4 P CB 1.797 33.476 31.700 -0.036 0.000 0.795 5 E N 1.903 122.015 120.200 -0.147 0.000 2.045 5 E HA -0.057 4.293 4.350 0.000 0.000 0.190 5 E C -0.234 176.210 176.600 -0.261 0.000 0.968 5 E CA 0.257 56.495 56.400 -0.270 0.000 0.813 5 E CB -0.022 29.404 29.700 -0.457 0.000 0.780 5 E HN 0.545 nan 8.360 nan 0.000 0.455 6 Y N 1.656 121.946 120.300 -0.017 0.000 2.365 6 Y HA 0.194 4.744 4.550 -0.000 0.000 0.340 6 Y C -0.118 175.760 175.900 -0.036 0.000 1.016 6 Y CA -0.653 57.434 58.100 -0.022 0.000 1.196 6 Y CB 0.973 39.424 38.460 -0.015 0.000 1.167 6 Y HN -0.184 nan 8.280 nan 0.000 0.509 7 K N 3.646 124.121 120.400 0.124 0.000 2.276 7 K HA 0.436 4.756 4.320 0.000 0.000 0.285 7 K C -0.943 175.650 176.600 -0.012 0.000 1.062 7 K CA -0.469 55.832 56.287 0.022 0.000 0.918 7 K CB 1.194 33.681 32.500 -0.021 0.000 1.055 7 K HN 0.345 nan 8.250 nan 0.000 0.477 8 V N 1.892 121.779 119.914 -0.046 0.000 2.581 8 V HA 0.690 4.810 4.120 0.000 0.000 0.303 8 V C -0.414 175.580 176.094 -0.167 0.000 1.041 8 V CA -0.910 61.346 62.300 -0.073 0.000 0.907 8 V CB 1.648 33.450 31.823 -0.033 0.000 0.994 8 V HN 0.890 nan 8.190 nan 0.000 0.442 9 A N 4.992 127.681 122.820 -0.219 0.000 2.449 9 A HA 0.903 5.223 4.320 0.000 0.000 0.302 9 A C -1.106 176.379 177.584 -0.165 0.000 1.048 9 A CA -0.516 51.270 52.037 -0.417 0.000 0.708 9 A CB 1.309 19.704 19.000 -1.009 0.000 1.274 9 A HN 0.715 nan 8.150 nan 0.000 0.410 10 I N 2.342 122.873 120.570 -0.065 0.000 2.436 10 I HA 0.365 4.535 4.170 0.000 0.000 0.289 10 I C -1.187 175.113 176.117 0.305 0.000 1.010 10 I CA -0.735 60.640 61.300 0.126 0.000 1.098 10 I CB 1.826 39.864 38.000 0.062 0.000 1.266 10 I HN 0.561 nan 8.210 nan 0.000 0.434 11 L N 6.302 127.719 121.223 0.322 0.000 2.298 11 L HA 0.498 4.838 4.340 0.000 0.000 0.284 11 L C -0.234 176.708 176.870 0.121 0.000 1.013 11 L CA 0.245 55.237 54.840 0.252 0.000 0.824 11 L CB 1.636 43.794 42.059 0.164 0.000 1.221 11 L HN 0.489 nan 8.230 nan 0.000 0.418 12 T N 4.471 119.079 114.554 0.090 0.000 2.799 12 T HA 0.565 4.915 4.350 0.000 0.000 0.286 12 T C -0.548 174.170 174.700 0.030 0.000 0.973 12 T CA -0.288 61.846 62.100 0.056 0.000 1.035 12 T CB 1.199 70.099 68.868 0.052 0.000 0.932 12 T HN 0.352 nan 8.240 nan 0.000 0.469 13 V N 3.302 123.229 119.914 0.022 0.000 2.409 13 V HA 0.777 4.897 4.120 0.000 0.000 0.291 13 V C -0.160 175.939 176.094 0.008 0.000 1.020 13 V CA -0.529 61.775 62.300 0.007 0.000 0.848 13 V CB 1.402 33.227 31.823 0.003 0.000 0.990 13 V HN 0.956 nan 8.190 nan 0.000 0.430 14 S N 2.912 118.614 115.700 0.004 0.000 2.467 14 S HA 0.165 4.635 4.470 0.000 0.000 0.320 14 S C 0.199 174.801 174.600 0.002 0.000 0.940 14 S CA -0.601 57.602 58.200 0.005 0.000 0.896 14 S CB 1.207 64.413 63.200 0.009 0.000 1.172 14 S HN 0.685 nan 8.310 nan 0.000 0.450 15 D N 3.203 123.603 120.400 0.001 0.000 2.149 15 D HA -0.100 4.540 4.640 0.000 0.000 0.194 15 D C 1.793 178.094 176.300 0.001 0.000 1.001 15 D CA 2.226 56.225 54.000 -0.001 0.000 0.849 15 D CB -0.265 40.535 40.800 -0.000 0.000 0.939 15 D HN 0.677 nan 8.370 nan 0.000 0.449 16 T N 0.277 114.832 114.554 0.003 0.000 2.643 16 T HA -0.105 4.245 4.350 0.000 0.000 0.264 16 T C 2.226 176.929 174.700 0.004 0.000 1.045 16 T CA 1.049 63.151 62.100 0.003 0.000 1.155 16 T CB -0.409 68.461 68.868 0.003 0.000 0.863 16 T HN -0.041 nan 8.240 nan 0.000 0.420 17 V N 1.232 121.149 119.914 0.006 0.000 2.343 17 V HA -0.147 3.973 4.120 0.000 0.000 0.247 17 V C 2.696 178.795 176.094 0.007 0.000 1.051 17 V CA 1.984 64.289 62.300 0.008 0.000 1.036 17 V CB -0.722 31.108 31.823 0.012 0.000 0.654 17 V HN 0.523 nan 8.190 nan 0.000 0.451 18 S N -0.062 115.640 115.700 0.005 0.000 2.442 18 S HA -0.098 4.372 4.470 0.000 0.000 0.236 18 S C 1.808 176.409 174.600 0.002 0.000 1.007 18 S CA 1.354 59.556 58.200 0.002 0.000 0.965 18 S CB -0.194 63.004 63.200 -0.003 0.000 0.773 18 S HN 0.612 nan 8.310 nan 0.000 0.504 19 A N -0.422 122.398 122.820 0.002 0.000 2.275 19 A HA 0.539 4.859 4.320 0.000 0.000 0.212 19 A C 1.636 179.221 177.584 0.002 0.000 1.201 19 A CA 0.735 52.772 52.037 0.001 0.000 0.843 19 A CB -0.846 18.154 19.000 0.000 0.000 0.873 19 A HN 1.328 nan 8.150 nan 0.000 0.492 20 G N -1.672 107.131 108.800 0.004 0.000 2.148 20 G HA2 -0.101 3.859 3.960 0.000 0.000 0.254 20 G HA3 -0.101 3.859 3.960 0.000 0.000 0.254 20 G C 0.993 175.895 174.900 0.004 0.000 0.981 20 G CA 0.670 45.773 45.100 0.005 0.000 0.670 20 G HN 1.422 nan 8.290 nan 0.000 0.528 21 A N -0.668 122.154 122.820 0.003 0.000 2.206 21 A HA 0.623 4.943 4.320 0.000 0.000 0.211 21 A C 1.540 179.125 177.584 0.003 0.000 1.158 21 A CA 1.648 53.687 52.037 0.003 0.000 0.761 21 A CB 0.045 19.046 19.000 0.002 0.000 0.801 21 A HN 2.182 nan 8.150 nan 0.000 0.473 22 G N -1.393 107.409 108.800 0.004 0.000 2.506 22 G HA2 0.496 4.456 3.960 0.000 0.000 0.292 22 G HA3 0.496 4.456 3.960 0.000 0.000 0.292 22 G C -3.354 171.550 174.900 0.006 0.000 1.425 22 G CA -0.357 44.746 45.100 0.004 0.000 0.788 22 G HN 0.030 nan 8.290 nan 0.000 0.490 23 P HA 0.470 nan 4.420 nan 0.000 0.301 23 P C -1.493 175.813 177.300 0.010 0.000 1.309 23 P CA -0.326 62.779 63.100 0.008 0.000 0.782 23 P CB 2.149 33.853 31.700 0.007 0.000 1.282 24 D N -0.185 120.222 120.400 0.013 0.000 2.441 24 D HA 0.192 4.832 4.640 0.000 0.000 0.231 24 D C 0.666 176.974 176.300 0.014 0.000 1.073 24 D CA -0.373 53.637 54.000 0.016 0.000 0.850 24 D CB 0.721 41.534 40.800 0.021 0.000 1.062 24 D HN 0.182 nan 8.370 nan 0.000 0.524 25 R N 1.489 121.997 120.500 0.012 0.000 2.290 25 R HA 0.062 4.402 4.340 0.000 0.000 0.197 25 R C 1.537 177.844 176.300 0.012 0.000 0.913 25 R CA 0.310 56.416 56.100 0.010 0.000 1.040 25 R CB 0.399 30.703 30.300 0.006 0.000 0.992 25 R HN 0.351 nan 8.270 nan 0.000 0.500 26 S N -0.426 115.284 115.700 0.016 0.000 2.502 26 S HA 0.082 4.552 4.470 0.000 0.000 0.228 26 S C 2.119 176.733 174.600 0.023 0.000 1.061 26 S CA 0.321 58.532 58.200 0.018 0.000 0.935 26 S CB -0.099 63.112 63.200 0.018 0.000 0.809 26 S HN 0.293 nan 8.310 nan 0.000 0.510 27 G N 3.925 112.741 108.800 0.027 0.000 2.681 27 G HA2 -0.231 3.729 3.960 0.000 0.000 0.220 27 G HA3 -0.231 3.729 3.960 0.000 0.000 0.220 27 G C -0.231 174.683 174.900 0.024 0.000 1.210 27 G CA 1.597 46.717 45.100 0.032 0.000 0.783 27 G HN 0.582 nan 8.290 nan 0.000 0.609 28 P HA -0.074 nan 4.420 nan 0.000 0.218 28 P C 1.541 178.849 177.300 0.013 0.000 1.149 28 P CA 0.928 64.037 63.100 0.015 0.000 0.817 28 P CB -0.040 31.668 31.700 0.013 0.000 0.785 29 R N 0.492 121.000 120.500 0.013 0.000 2.081 29 R HA -0.006 4.334 4.340 0.000 0.000 0.235 29 R C 2.466 178.774 176.300 0.013 0.000 1.131 29 R CA 1.595 57.702 56.100 0.012 0.000 0.960 29 R CB -2.072 28.235 30.300 0.011 0.000 0.856 29 R HN 0.186 nan 8.270 nan 0.000 0.436 30 A N 0.889 123.719 122.820 0.017 0.000 1.902 30 A HA -0.096 4.224 4.320 0.000 0.000 0.217 30 A C 2.518 180.110 177.584 0.014 0.000 1.181 30 A CA 1.531 53.579 52.037 0.018 0.000 0.623 30 A CB -0.651 18.363 19.000 0.024 0.000 0.818 30 A HN 0.094 nan 8.150 nan 0.000 0.443 31 V N 0.541 120.463 119.914 0.013 0.000 2.392 31 V HA -0.246 3.874 4.120 0.000 0.000 0.249 31 V C 2.994 179.092 176.094 0.006 0.000 1.059 31 V CA 2.490 64.794 62.300 0.007 0.000 1.051 31 V CB -0.593 31.234 31.823 0.005 0.000 0.658 31 V HN 0.832 nan 8.190 nan 0.000 0.455 32 S N -1.151 114.554 115.700 0.008 0.000 2.425 32 S HA -0.072 4.398 4.470 0.000 0.000 0.225 32 S C 1.931 176.536 174.600 0.008 0.000 1.024 32 S CA 1.233 59.438 58.200 0.007 0.000 0.951 32 S CB 0.144 63.349 63.200 0.007 0.000 0.796 32 S HN 0.265 nan 8.310 nan 0.000 0.498 33 V N 1.920 121.840 119.914 0.010 0.000 2.343 33 V HA -0.125 3.995 4.120 0.000 0.000 0.247 33 V C 2.668 178.769 176.094 0.012 0.000 1.051 33 V CA 1.765 64.071 62.300 0.011 0.000 1.036 33 V CB -0.704 31.127 31.823 0.012 0.000 0.654 33 V HN 0.473 nan 8.190 nan 0.000 0.451 34 V N 0.124 120.044 119.914 0.011 0.000 2.295 34 V HA -0.286 3.834 4.120 0.000 0.000 0.246 34 V C 2.247 178.350 176.094 0.014 0.000 1.049 34 V CA 2.365 64.672 62.300 0.012 0.000 1.024 34 V CB -0.728 31.099 31.823 0.008 0.000 0.648 34 V HN 0.545 nan 8.190 nan 0.000 0.447 35 D N 0.083 120.489 120.400 0.010 0.000 2.092 35 D HA -0.170 4.470 4.640 0.000 0.000 0.193 35 D C 2.355 178.662 176.300 0.012 0.000 0.994 35 D CA 1.846 55.852 54.000 0.010 0.000 0.828 35 D CB -0.454 40.349 40.800 0.005 0.000 0.963 35 D HN 0.459 nan 8.370 nan 0.000 0.450 36 S N -0.824 114.882 115.700 0.011 0.000 2.493 36 S HA -0.096 4.374 4.470 0.000 0.000 0.243 36 S C 1.571 176.180 174.600 0.014 0.000 0.991 36 S CA 1.231 59.437 58.200 0.011 0.000 0.957 36 S CB -0.105 63.101 63.200 0.010 0.000 0.756 36 S HN 0.022 nan 8.310 nan 0.000 0.521 37 S N -0.039 115.672 115.700 0.018 0.000 2.539 37 S HA 0.250 4.720 4.470 0.000 0.000 0.221 37 S C 1.520 176.138 174.600 0.030 0.000 0.987 37 S CA 0.317 58.531 58.200 0.022 0.000 0.929 37 S CB -0.013 63.199 63.200 0.021 0.000 0.832 37 S HN 0.573 nan 8.310 nan 0.000 0.492 38 S N 2.429 118.147 115.700 0.030 0.000 2.390 38 S HA -0.287 4.183 4.470 0.000 0.000 0.234 38 S C 1.807 176.434 174.600 0.045 0.000 1.063 38 S CA 2.079 60.303 58.200 0.041 0.000 1.108 38 S CB -0.297 62.920 63.200 0.028 0.000 0.975 38 S HN 0.693 nan 8.310 nan 0.000 0.442 39 E N 0.238 120.457 120.200 0.031 0.000 2.007 39 E HA -0.210 4.140 4.350 0.000 0.000 0.203 39 E C 2.146 178.771 176.600 0.041 0.000 1.020 39 E CA 1.547 57.965 56.400 0.029 0.000 0.845 39 E CB -0.211 29.501 29.700 0.019 0.000 0.779 39 E HN 0.429 nan 8.360 nan 0.000 0.466 40 K N -0.107 120.315 120.400 0.035 0.000 2.286 40 K HA -0.127 4.193 4.320 0.000 0.000 0.203 40 K C 1.833 178.464 176.600 0.051 0.000 1.045 40 K CA 0.765 57.074 56.287 0.037 0.000 0.935 40 K CB -0.080 32.436 32.500 0.027 0.000 0.737 40 K HN 0.271 nan 8.250 nan 0.000 0.460 41 L N -0.360 120.901 121.223 0.064 0.000 2.612 41 L HA 0.072 4.412 4.340 0.000 0.000 0.230 41 L C 0.842 177.814 176.870 0.170 0.000 1.140 41 L CA 0.199 55.089 54.840 0.084 0.000 0.896 41 L CB 0.217 42.321 42.059 0.075 0.000 1.065 41 L HN 0.414 nan 8.230 nan 0.000 0.447 42 G N -0.142 108.746 108.800 0.147 0.000 2.137 42 G HA2 -0.160 3.800 3.960 0.000 0.000 0.237 42 G HA3 -0.160 3.800 3.960 0.000 0.000 0.237 42 G C 0.604 175.578 174.900 0.123 0.000 1.002 42 G CA -0.008 45.198 45.100 0.177 0.000 0.702 42 G HN 0.759 nan 8.290 nan 0.000 0.515 43 G N -1.452 107.407 108.800 0.098 0.000 3.429 43 G HA2 0.489 4.449 3.960 0.000 0.000 0.605 43 G HA3 0.489 4.449 3.960 0.000 0.000 0.605 43 G C 0.108 175.058 174.900 0.084 0.000 0.973 43 G CA 0.855 45.980 45.100 0.043 0.000 0.774 43 G HN 2.492 nan 8.290 nan 0.000 0.422 44 A N 2.290 125.170 122.820 0.101 0.000 2.606 44 A HA 1.006 5.326 4.320 0.000 0.000 0.293 44 A C -0.339 177.280 177.584 0.058 0.000 1.082 44 A CA 0.030 52.148 52.037 0.135 0.000 0.685 44 A CB 2.156 21.272 19.000 0.194 0.000 1.284 44 A HN 1.521 nan 8.150 nan 0.000 0.408 45 K N 0.517 120.940 120.400 0.038 0.000 2.546 45 K HA 0.578 4.898 4.320 0.000 0.000 0.264 45 K C -1.891 174.700 176.600 -0.015 0.000 0.937 45 K CA -0.572 55.719 56.287 0.006 0.000 0.833 45 K CB 2.225 34.722 32.500 -0.006 0.000 1.378 45 K HN 0.526 nan 8.250 nan 0.000 0.432 46 V N 4.401 124.299 119.914 -0.027 0.000 2.385 46 V HA 0.107 4.227 4.120 0.000 0.000 0.269 46 V C 0.850 176.903 176.094 -0.068 0.000 1.043 46 V CA -0.269 61.998 62.300 -0.055 0.000 0.906 46 V CB 0.954 32.751 31.823 -0.043 0.000 0.995 46 V HN 0.659 nan 8.190 nan 0.000 0.467 47 V N 1.921 121.771 119.914 -0.106 0.000 3.528 47 V HA 0.835 4.955 4.120 0.000 0.000 0.294 47 V C 0.456 176.469 176.094 -0.135 0.000 1.404 47 V CA 0.521 62.760 62.300 -0.103 0.000 1.065 47 V CB 0.008 31.768 31.823 -0.105 0.000 0.904 47 V HN 0.912 nan 8.190 nan 0.000 0.435 48 A N 0.294 123.002 122.820 -0.186 0.000 2.599 48 A HA 0.814 5.134 4.320 0.000 0.000 0.294 48 A C -0.352 177.126 177.584 -0.178 0.000 1.055 48 A CA 0.202 52.122 52.037 -0.195 0.000 0.683 48 A CB 1.319 20.109 19.000 -0.350 0.000 1.278 48 A HN 1.044 nan 8.150 nan 0.000 0.412 49 T N -1.559 112.988 114.554 -0.012 0.000 2.843 49 T HA 1.013 5.363 4.350 0.000 0.000 0.302 49 T C -0.435 174.436 174.700 0.284 0.000 1.232 49 T CA 0.021 62.196 62.100 0.124 0.000 1.009 49 T CB 1.505 70.423 68.868 0.082 0.000 1.254 49 T HN 2.553 nan 8.240 nan 0.000 0.504 50 A N 0.634 123.666 122.820 0.352 0.000 2.602 50 A HA 0.845 5.165 4.320 0.000 0.000 0.290 50 A C -1.555 176.101 177.584 0.119 0.000 1.114 50 A CA -0.813 51.360 52.037 0.227 0.000 0.683 50 A CB 1.655 20.785 19.000 0.217 0.000 1.281 50 A HN 1.187 nan 8.150 nan 0.000 0.416 51 V N 0.604 120.551 119.914 0.055 0.000 2.638 51 V HA 0.701 4.821 4.120 0.000 0.000 0.306 51 V C -0.439 175.650 176.094 -0.008 0.000 1.052 51 V CA -0.274 62.042 62.300 0.028 0.000 0.885 51 V CB 1.566 33.406 31.823 0.029 0.000 0.999 51 V HN 1.504 nan 8.190 nan 0.000 0.424 52 V N 3.089 122.990 119.914 -0.022 0.000 3.130 52 V HA 0.825 4.945 4.120 0.000 0.000 0.310 52 V C -2.818 173.262 176.094 -0.024 0.000 1.158 52 V CA -2.503 59.775 62.300 -0.036 0.000 1.029 52 V CB 2.303 34.084 31.823 -0.069 0.000 1.057 52 V HN 0.644 nan 8.190 nan 0.000 0.436 53 P HA 0.259 nan 4.420 nan 0.000 0.275 53 P C -0.803 176.487 177.300 -0.018 0.000 1.266 53 P CA -0.197 62.894 63.100 -0.016 0.000 0.793 53 P CB 0.413 32.103 31.700 -0.016 0.000 1.074 54 D N 1.152 121.545 120.400 -0.011 0.000 2.551 54 D HA 0.119 4.759 4.640 0.000 0.000 0.223 54 D C -0.178 176.113 176.300 -0.015 0.000 1.144 54 D CA 0.654 54.647 54.000 -0.011 0.000 1.025 54 D CB -0.067 40.731 40.800 -0.004 0.000 1.085 54 D HN 0.366 nan 8.370 nan 0.000 0.506 55 E N 0.135 120.322 120.200 -0.022 0.000 2.291 55 E HA 0.086 4.436 4.350 0.000 0.000 0.276 55 E C 1.361 177.943 176.600 -0.030 0.000 0.896 55 E CA -0.576 55.810 56.400 -0.023 0.000 0.774 55 E CB 2.327 32.013 29.700 -0.024 0.000 1.227 55 E HN -0.001 nan 8.360 nan 0.000 0.413 56 V N 0.368 120.265 119.914 -0.028 0.000 2.332 56 V HA -0.267 3.853 4.120 0.000 0.000 0.248 56 V C 1.610 177.680 176.094 -0.039 0.000 1.055 56 V CA 1.444 63.725 62.300 -0.031 0.000 1.038 56 V CB -0.365 31.443 31.823 -0.026 0.000 0.651 56 V HN 0.584 nan 8.190 nan 0.000 0.450 57 E N 0.553 120.731 120.200 -0.037 0.000 2.077 57 E HA -0.156 4.194 4.350 0.000 0.000 0.193 57 E C 2.443 179.010 176.600 -0.054 0.000 0.989 57 E CA 1.251 57.627 56.400 -0.041 0.000 0.800 57 E CB -0.424 29.255 29.700 -0.034 0.000 0.746 57 E HN 0.569 nan 8.360 nan 0.000 0.452 58 R N 0.456 120.924 120.500 -0.055 0.000 2.081 58 R HA -0.013 4.327 4.340 0.000 0.000 0.235 58 R C 2.518 178.759 176.300 -0.098 0.000 1.131 58 R CA 0.730 56.787 56.100 -0.072 0.000 0.960 58 R CB -0.667 29.597 30.300 -0.061 0.000 0.856 58 R HN 0.298 nan 8.270 nan 0.000 0.436 59 I N 0.723 121.243 120.570 -0.085 0.000 2.286 59 I HA -0.213 3.957 4.170 0.000 0.000 0.245 59 I C 2.385 178.435 176.117 -0.111 0.000 1.104 59 I CA 1.039 62.277 61.300 -0.103 0.000 1.397 59 I CB -0.364 37.594 38.000 -0.069 0.000 1.072 59 I HN 0.086 nan 8.210 nan 0.000 0.417 60 K N 1.011 121.363 120.400 -0.079 0.000 2.034 60 K HA -0.246 4.074 4.320 0.000 0.000 0.214 60 K C 1.785 178.329 176.600 -0.093 0.000 1.051 60 K CA 2.170 58.416 56.287 -0.069 0.000 0.931 60 K CB -0.318 32.152 32.500 -0.049 0.000 0.715 60 K HN 0.264 nan 8.250 nan 0.000 0.446 61 D N 0.726 121.066 120.400 -0.101 0.000 2.106 61 D HA -0.188 4.452 4.640 0.000 0.000 0.191 61 D C 1.878 178.062 176.300 -0.193 0.000 0.997 61 D CA 1.057 54.987 54.000 -0.117 0.000 0.834 61 D CB -0.245 40.489 40.800 -0.109 0.000 0.956 61 D HN 0.093 nan 8.370 nan 0.000 0.448 62 I N 0.782 121.173 120.570 -0.298 0.000 2.163 62 I HA -0.208 3.962 4.170 0.000 0.000 0.243 62 I C 2.551 178.388 176.117 -0.466 0.000 1.085 62 I CA 0.805 61.756 61.300 -0.582 0.000 1.347 62 I CB -1.203 36.292 38.000 -0.841 0.000 1.044 62 I HN 0.094 nan 8.210 nan 0.000 0.408 63 L N -0.342 120.733 121.223 -0.246 0.000 2.131 63 L HA -0.244 4.096 4.340 0.000 0.000 0.210 63 L C 2.581 179.441 176.870 -0.016 0.000 1.092 63 L CA 1.265 56.062 54.840 -0.073 0.000 0.759 63 L CB -0.643 41.395 42.059 -0.034 0.000 0.903 63 L HN 0.321 nan 8.230 nan 0.000 0.435 64 Q N 0.150 119.920 119.800 -0.050 0.000 1.990 64 Q HA -0.228 4.112 4.340 0.000 0.000 0.200 64 Q C 2.295 178.307 176.000 0.020 0.000 0.980 64 Q CA 1.616 57.412 55.803 -0.011 0.000 0.832 64 Q CB -0.031 28.692 28.738 -0.026 0.000 0.897 64 Q HN 0.286 nan 8.270 nan 0.000 0.427 65 K N -0.370 120.022 120.400 -0.012 0.000 2.044 65 K HA -0.212 4.108 4.320 0.000 0.000 0.210 65 K C 1.630 178.344 176.600 0.191 0.000 1.049 65 K CA 1.660 57.972 56.287 0.043 0.000 0.927 65 K CB -0.096 32.387 32.500 -0.028 0.000 0.713 65 K HN 0.264 nan 8.250 nan 0.000 0.443 66 W N 0.588 121.891 121.300 0.006 0.000 2.518 66 W HA 0.082 4.742 4.660 -0.000 0.000 0.273 66 W C 2.245 178.769 176.519 0.008 0.000 1.247 66 W CA 0.421 57.771 57.345 0.008 0.000 1.288 66 W CB -0.469 28.996 29.460 0.008 0.000 1.107 66 W HN 0.121 nan 8.180 nan 0.000 0.586 67 S N -0.237 115.598 115.700 0.226 0.000 2.371 67 S HA -0.089 4.381 4.470 0.000 0.000 0.219 67 S C 1.203 175.857 174.600 0.090 0.000 1.040 67 S CA 1.183 59.462 58.200 0.131 0.000 0.958 67 S CB -0.199 63.057 63.200 0.093 0.000 0.860 67 S HN 0.066 nan 8.310 nan 0.000 0.487 68 D N 0.730 121.177 120.400 0.077 0.000 2.249 68 D HA 0.096 4.736 4.640 0.000 0.000 0.205 68 D C 1.671 178.005 176.300 0.056 0.000 0.962 68 D CA 0.536 54.568 54.000 0.054 0.000 0.860 68 D CB 0.086 40.910 40.800 0.039 0.000 0.955 68 D HN 0.236 nan 8.370 nan 0.000 0.505 69 V N 0.651 120.611 119.914 0.077 0.000 2.911 69 V HA -0.002 4.118 4.120 0.000 0.000 0.237 69 V C 1.445 177.585 176.094 0.077 0.000 1.156 69 V CA 0.724 63.067 62.300 0.071 0.000 1.180 69 V CB 0.221 32.087 31.823 0.072 0.000 0.932 69 V HN -0.017 nan 8.190 nan 0.000 0.483 70 D N -0.325 120.140 120.400 0.109 0.000 2.348 70 D HA 0.085 4.725 4.640 0.000 0.000 0.211 70 D C 0.584 176.908 176.300 0.041 0.000 0.998 70 D CA 0.220 54.262 54.000 0.071 0.000 0.873 70 D CB 0.384 41.228 40.800 0.072 0.000 0.925 70 D HN 0.552 nan 8.370 nan 0.000 0.524 74 L N 1.996 123.208 121.223 -0.018 0.000 2.476 74 L HA 0.561 4.901 4.340 0.000 0.000 0.269 74 L C -1.819 175.049 176.870 -0.002 0.000 0.965 74 L CA -0.507 54.318 54.840 -0.024 0.000 0.845 74 L CB 1.782 43.813 42.059 -0.047 0.000 1.259 74 L HN -0.068 nan 8.230 nan 0.000 0.403 75 I N 5.899 126.494 120.570 0.042 0.000 2.436 75 I HA 0.435 4.605 4.170 0.000 0.000 0.289 75 I C -0.814 175.359 176.117 0.093 0.000 1.010 75 I CA -0.546 60.812 61.300 0.098 0.000 1.098 75 I CB 1.770 39.887 38.000 0.195 0.000 1.266 75 I HN 0.451 nan 8.210 nan 0.000 0.434 76 L N 5.638 126.915 121.223 0.091 0.000 2.325 76 L HA 0.589 4.929 4.340 0.000 0.000 0.278 76 L C 0.158 177.089 176.870 0.102 0.000 1.023 76 L CA -0.543 54.342 54.840 0.075 0.000 0.811 76 L CB 2.099 44.189 42.059 0.051 0.000 1.249 76 L HN 0.594 nan 8.230 nan 0.000 0.431 77 T N 0.761 115.363 114.554 0.080 0.000 2.885 77 T HA 0.751 5.101 4.350 0.000 0.000 0.285 77 T C -0.624 174.110 174.700 0.056 0.000 1.019 77 T CA -0.792 61.354 62.100 0.076 0.000 1.010 77 T CB 1.609 70.510 68.868 0.055 0.000 1.022 77 T HN 0.351 nan 8.240 nan 0.000 0.466 78 L N 2.121 123.375 121.223 0.052 0.000 2.376 78 L HA 0.733 5.073 4.340 0.000 0.000 0.275 78 L C 0.676 177.566 176.870 0.033 0.000 0.987 78 L CA -0.562 54.303 54.840 0.041 0.000 0.828 78 L CB 1.292 43.376 42.059 0.042 0.000 1.249 78 L HN 1.339 nan 8.230 nan 0.000 0.409 79 G N 1.189 110.008 108.800 0.030 0.000 2.662 79 G HA2 0.286 4.246 3.960 0.000 0.000 0.686 79 G HA3 0.286 4.246 3.960 0.000 0.000 0.686 79 G C 0.369 175.284 174.900 0.026 0.000 1.271 79 G CA -0.234 44.882 45.100 0.027 0.000 0.816 79 G HN 1.333 nan 8.290 nan 0.000 0.608 80 G N -1.499 107.317 108.800 0.027 0.000 2.160 80 G HA2 0.083 4.043 3.960 0.000 0.000 0.251 80 G HA3 0.083 4.043 3.960 0.000 0.000 0.251 80 G C 1.162 176.080 174.900 0.031 0.000 1.008 80 G CA 1.747 46.861 45.100 0.024 0.000 0.724 80 G HN 2.601 nan 8.290 nan 0.000 0.514 81 T N -2.625 111.957 114.554 0.046 0.000 3.054 81 T HA 0.560 4.910 4.350 0.000 0.000 0.255 81 T C 1.463 176.227 174.700 0.106 0.000 1.035 81 T CA 1.055 63.190 62.100 0.059 0.000 0.941 81 T CB 1.066 69.970 68.868 0.059 0.000 1.026 81 T HN 1.192 nan 8.240 nan 0.000 0.533 82 G N 0.463 109.339 108.800 0.127 0.000 2.574 82 G HA2 0.496 4.456 3.960 0.000 0.000 0.248 82 G HA3 0.496 4.456 3.960 0.000 0.000 0.248 82 G C -0.221 174.879 174.900 0.333 0.000 1.422 82 G CA -0.770 44.475 45.100 0.242 0.000 1.051 82 G HN 0.152 nan 8.290 nan 0.000 0.560 83 F N 0.171 120.130 119.950 0.015 0.000 2.776 83 F HA 0.251 4.778 4.527 0.000 0.000 0.300 83 F C 1.908 177.714 175.800 0.009 0.000 1.116 83 F CA -0.378 57.629 58.000 0.013 0.000 1.375 83 F CB -0.335 38.676 39.000 0.018 0.000 1.109 83 F HN 0.036 nan 8.300 nan 0.000 0.585 84 T N 3.508 118.168 114.554 0.176 0.000 2.934 84 T HA -0.016 4.334 4.350 0.000 0.000 0.306 84 T C -1.301 173.430 174.700 0.052 0.000 1.042 84 T CA -0.621 61.535 62.100 0.093 0.000 1.145 84 T CB 0.850 69.760 68.868 0.070 0.000 0.982 84 T HN -0.050 nan 8.240 nan 0.000 0.544 85 P HA -0.016 nan 4.420 nan 0.000 0.222 85 P C 1.408 178.712 177.300 0.006 0.000 1.147 85 P CA 0.655 63.762 63.100 0.011 0.000 0.790 85 P CB 0.241 31.947 31.700 0.009 0.000 0.780 86 R N -0.489 120.018 120.500 0.013 0.000 2.240 86 R HA 0.042 4.382 4.340 0.000 0.000 0.203 86 R C -0.018 176.286 176.300 0.006 0.000 1.011 86 R CA 0.519 56.623 56.100 0.006 0.000 1.007 86 R CB -0.686 29.618 30.300 0.007 0.000 0.911 86 R HN 0.256 nan 8.270 nan 0.000 0.468 87 D N 1.573 121.981 120.400 0.015 0.000 2.346 87 D HA -0.002 4.638 4.640 0.000 0.000 0.267 87 D C 0.881 177.180 176.300 -0.001 0.000 1.320 87 D CA 0.298 54.307 54.000 0.016 0.000 0.951 87 D CB 0.974 41.797 40.800 0.038 0.000 1.079 87 D HN -0.022 nan 8.370 nan 0.000 0.509 88 V N 0.358 120.269 119.914 -0.006 0.000 2.991 88 V HA 0.138 4.258 4.120 0.000 0.000 0.355 88 V C 1.375 177.461 176.094 -0.013 0.000 1.384 88 V CA -0.361 61.930 62.300 -0.015 0.000 1.171 88 V CB 0.539 32.352 31.823 -0.018 0.000 1.190 88 V HN 0.189 nan 8.190 nan 0.000 0.540 89 T N 2.273 116.824 114.554 -0.005 0.000 2.770 89 T HA 0.038 4.388 4.350 0.000 0.000 0.263 89 T C -0.303 174.394 174.700 -0.005 0.000 1.039 89 T CA 2.469 64.566 62.100 -0.005 0.000 1.142 89 T CB -0.742 68.129 68.868 0.005 0.000 0.868 89 T HN 0.538 nan 8.240 nan 0.000 0.435 90 P HA -0.005 nan 4.420 nan 0.000 0.217 90 P C 1.128 178.421 177.300 -0.011 0.000 1.150 90 P CA 1.068 64.166 63.100 -0.003 0.000 0.832 90 P CB -0.027 31.670 31.700 -0.005 0.000 0.787 91 E N -0.232 119.957 120.200 -0.018 0.000 2.150 91 E HA -0.083 4.266 4.350 0.000 0.000 0.193 91 E C 2.106 178.695 176.600 -0.018 0.000 0.985 91 E CA 1.358 57.745 56.400 -0.021 0.000 0.814 91 E CB -1.151 28.533 29.700 -0.027 0.000 0.752 91 E HN 0.183 nan 8.360 nan 0.000 0.466 92 A N 0.040 122.849 122.820 -0.018 0.000 1.897 92 A HA -0.113 4.207 4.320 0.000 0.000 0.215 92 A C 2.305 179.879 177.584 -0.017 0.000 1.181 92 A CA 1.693 53.718 52.037 -0.021 0.000 0.620 92 A CB -0.801 18.183 19.000 -0.027 0.000 0.821 92 A HN 0.242 nan 8.150 nan 0.000 0.443 93 T N 0.187 114.735 114.554 -0.010 0.000 2.720 93 T HA -0.147 4.203 4.350 0.000 0.000 0.268 93 T C 1.907 176.606 174.700 -0.002 0.000 1.037 93 T CA 1.858 63.956 62.100 -0.003 0.000 1.144 93 T CB -0.198 68.672 68.868 0.005 0.000 0.864 93 T HN 0.517 nan 8.240 nan 0.000 0.444 94 K N 0.705 121.103 120.400 -0.004 0.000 2.211 94 K HA 0.017 4.337 4.320 0.000 0.000 0.203 94 K C 2.232 178.829 176.600 -0.006 0.000 1.050 94 K CA 0.889 57.174 56.287 -0.004 0.000 0.945 94 K CB -0.015 32.481 32.500 -0.007 0.000 0.732 94 K HN 0.201 nan 8.250 nan 0.000 0.451 95 K N 0.359 120.754 120.400 -0.009 0.000 2.442 95 K HA -0.075 4.245 4.320 0.000 0.000 0.198 95 K C 1.648 178.244 176.600 -0.007 0.000 1.042 95 K CA 0.987 57.269 56.287 -0.010 0.000 0.958 95 K CB 0.360 32.852 32.500 -0.014 0.000 0.766 95 K HN 0.129 nan 8.250 nan 0.000 0.474 96 V N -1.681 118.230 119.914 -0.005 0.000 3.612 96 V HA 0.219 4.339 4.120 0.000 0.000 0.268 96 V C 0.698 176.795 176.094 0.004 0.000 1.365 96 V CA -0.485 61.813 62.300 -0.002 0.000 1.044 96 V CB -0.365 31.455 31.823 -0.004 0.000 0.820 96 V HN 0.117 nan 8.190 nan 0.000 0.444 97 I N -0.919 119.654 120.570 0.005 0.000 2.886 97 I HA 0.505 4.675 4.170 0.000 0.000 0.299 97 I C 0.967 177.087 176.117 0.005 0.000 1.044 97 I CA -0.130 61.175 61.300 0.008 0.000 1.310 97 I CB 1.205 39.210 38.000 0.009 0.000 1.441 97 I HN 0.017 nan 8.210 nan 0.000 0.578 98 E N 1.387 121.590 120.200 0.006 0.000 2.364 98 E HA 0.236 4.586 4.350 0.000 0.000 0.203 98 E C -0.346 176.255 176.600 0.002 0.000 0.888 98 E CA 0.016 56.418 56.400 0.004 0.000 0.989 98 E CB 0.603 30.305 29.700 0.004 0.000 0.985 98 E HN 0.562 nan 8.360 nan 0.000 0.499 99 R N 1.394 121.896 120.500 0.002 0.000 2.502 99 R HA 0.332 4.672 4.340 0.000 0.000 0.300 99 R C -0.853 175.449 176.300 0.002 0.000 0.984 99 R CA -0.343 55.757 56.100 0.001 0.000 0.882 99 R CB 2.132 32.430 30.300 -0.003 0.000 1.180 99 R HN 0.001 nan 8.270 nan 0.000 0.444 100 E N 1.199 121.401 120.200 0.004 0.000 2.349 100 E HA 0.141 4.491 4.350 0.000 0.000 0.265 100 E C -0.038 176.567 176.600 0.008 0.000 1.064 100 E CA -0.222 56.182 56.400 0.008 0.000 0.886 100 E CB 1.185 30.892 29.700 0.011 0.000 1.036 100 E HN 0.537 nan 8.360 nan 0.000 0.413 101 T N -1.098 113.464 114.554 0.013 0.000 3.466 101 T HA 0.241 4.591 4.350 0.000 0.000 0.297 101 T C -2.287 172.431 174.700 0.030 0.000 1.640 101 T CA -1.681 60.427 62.100 0.013 0.000 1.631 101 T CB 0.633 69.505 68.868 0.007 0.000 0.928 101 T HN 0.150 nan 8.240 nan 0.000 0.688 102 P HA 0.039 nan 4.420 nan 0.000 0.225 102 P C 1.893 179.255 177.300 0.103 0.000 1.148 102 P CA 0.706 63.848 63.100 0.070 0.000 0.779 102 P CB -0.258 31.483 31.700 0.068 0.000 0.780 103 G N 0.736 109.572 108.800 0.060 0.000 2.421 103 G HA2 -0.224 3.736 3.960 0.000 0.000 0.216 103 G HA3 -0.224 3.736 3.960 0.000 0.000 0.216 103 G C 1.560 176.530 174.900 0.117 0.000 1.171 103 G CA 0.502 45.639 45.100 0.061 0.000 0.775 103 G HN 0.234 nan 8.290 nan 0.000 0.543 104 L N -0.058 121.211 121.223 0.077 0.000 2.042 104 L HA -0.068 4.272 4.340 0.000 0.000 0.210 104 L C 2.900 179.830 176.870 0.099 0.000 1.076 104 L CA 0.744 55.629 54.840 0.074 0.000 0.749 104 L CB -0.458 41.627 42.059 0.043 0.000 0.893 104 L HN 0.207 nan 8.230 nan 0.000 0.432 105 L N -1.578 119.707 121.223 0.103 0.000 2.156 105 L HA -0.197 4.143 4.340 0.000 0.000 0.208 105 L C 2.499 179.432 176.870 0.105 0.000 1.095 105 L CA 0.998 55.888 54.840 0.084 0.000 0.770 105 L CB -0.508 41.592 42.059 0.069 0.000 0.914 105 L HN 0.149 nan 8.230 nan 0.000 0.439 106 F N 0.411 120.368 119.950 0.010 0.000 2.102 106 F HA -0.101 4.426 4.527 -0.000 0.000 0.298 106 F C 1.491 177.297 175.800 0.011 0.000 1.105 106 F CA 0.668 58.674 58.000 0.010 0.000 1.239 106 F CB 0.138 39.143 39.000 0.008 0.000 0.991 106 F HN -0.297 nan 8.300 nan 0.000 0.474 111 E N 1.005 121.196 120.200 -0.015 0.000 2.085 111 E HA -0.136 4.214 4.350 0.000 0.000 0.194 111 E C 1.834 178.431 176.600 -0.004 0.000 0.994 111 E CA 2.015 58.417 56.400 0.002 0.000 0.801 111 E CB -0.178 29.532 29.700 0.017 0.000 0.743 111 E HN 0.493 nan 8.360 nan 0.000 0.453 112 S N 0.675 116.370 115.700 -0.009 0.000 2.428 112 S HA -0.007 4.463 4.470 0.000 0.000 0.230 112 S C 2.120 176.715 174.600 -0.007 0.000 1.014 112 S CA 0.361 58.560 58.200 -0.001 0.000 0.957 112 S CB -0.401 62.801 63.200 0.004 0.000 0.784 112 S HN 0.142 nan 8.310 nan 0.000 0.499 113 L N 0.632 121.838 121.223 -0.029 0.000 2.456 113 L HA 0.065 4.405 4.340 0.000 0.000 0.224 113 L C 2.224 179.079 176.870 -0.025 0.000 1.148 113 L CA 0.905 55.722 54.840 -0.038 0.000 0.825 113 L CB -0.270 41.750 42.059 -0.065 0.000 0.937 113 L HN 0.326 nan 8.230 nan 0.000 0.450 114 K N -0.370 120.022 120.400 -0.014 0.000 2.418 114 K HA 0.051 4.371 4.320 0.000 0.000 0.195 114 K C 1.791 178.393 176.600 0.003 0.000 1.035 114 K CA 0.618 56.901 56.287 -0.006 0.000 1.003 114 K CB 0.318 32.818 32.500 -0.000 0.000 0.793 114 K HN 0.309 nan 8.250 nan 0.000 0.494 115 I N -0.408 120.167 120.570 0.010 0.000 2.628 115 I HA -0.054 4.116 4.170 0.000 0.000 0.255 115 I C 1.019 177.158 176.117 0.037 0.000 1.119 115 I CA 0.571 61.884 61.300 0.021 0.000 1.448 115 I CB 0.656 38.670 38.000 0.023 0.000 1.133 115 I HN -0.002 nan 8.210 nan 0.000 0.438 116 T N -1.061 113.518 114.554 0.042 0.000 2.886 116 T HA 0.279 4.629 4.350 0.000 0.000 0.330 116 T C -2.392 172.315 174.700 0.012 0.000 1.488 116 T CA -1.218 60.926 62.100 0.073 0.000 1.054 116 T CB 1.771 70.758 68.868 0.198 0.000 1.348 116 T HN -0.281 nan 8.240 nan 0.000 0.489 117 P HA 0.144 nan 4.420 nan 0.000 0.223 117 P C 1.206 178.329 177.300 -0.294 0.000 1.151 117 P CA 0.748 63.702 63.100 -0.242 0.000 0.787 117 P CB -0.156 31.296 31.700 -0.413 0.000 0.788 118 F N 0.193 120.107 119.950 -0.060 0.000 2.494 118 F HA -0.002 4.525 4.527 -0.000 0.000 0.298 118 F C 1.823 177.577 175.800 -0.077 0.000 1.106 118 F CA 0.144 58.096 58.000 -0.079 0.000 1.452 118 F CB -1.203 37.755 39.000 -0.070 0.000 1.085 118 F HN -0.106 nan 8.300 nan 0.000 0.569 122 S N 1.648 117.419 115.700 0.118 0.000 2.549 122 S HA 0.251 4.721 4.470 0.000 0.000 0.283 122 S C 0.774 175.461 174.600 0.145 0.000 1.320 122 S CA -0.017 58.256 58.200 0.122 0.000 1.058 122 S CB 0.637 63.876 63.200 0.065 0.000 0.882 122 S HN 0.328 nan 8.310 nan 0.000 0.498 123 R N 3.016 123.591 120.500 0.124 0.000 2.696 123 R HA 0.217 4.557 4.340 0.000 0.000 0.355 123 R C 0.028 176.352 176.300 0.040 0.000 1.138 123 R CA -0.297 55.845 56.100 0.069 0.000 1.059 123 R CB 0.323 30.631 30.300 0.014 0.000 1.380 123 R HN 0.495 nan 8.270 nan 0.000 0.578 124 S N 1.550 117.277 115.700 0.045 0.000 2.558 124 S HA 0.168 4.638 4.470 0.000 0.000 0.293 124 S C 0.333 174.949 174.600 0.026 0.000 1.292 124 S CA -0.051 58.170 58.200 0.034 0.000 1.063 124 S CB 0.658 63.879 63.200 0.034 0.000 0.831 124 S HN 0.478 nan 8.310 nan 0.000 0.499 125 A N 2.196 125.029 122.820 0.022 0.000 2.313 125 A HA 0.971 5.291 4.320 0.000 0.000 0.323 125 A C -0.237 177.361 177.584 0.023 0.000 1.133 125 A CA -0.262 51.786 52.037 0.020 0.000 0.847 125 A CB 1.374 20.381 19.000 0.012 0.000 1.308 125 A HN 1.242 nan 8.150 nan 0.000 0.475 126 A N -1.273 121.561 122.820 0.022 0.000 2.608 126 A HA 0.913 5.233 4.320 0.000 0.000 0.292 126 A C -0.243 177.351 177.584 0.018 0.000 1.066 126 A CA 0.101 52.152 52.037 0.022 0.000 0.676 126 A CB 0.927 19.943 19.000 0.026 0.000 1.277 126 A HN 2.720 nan 8.150 nan 0.000 0.413 127 G N -0.800 108.010 108.800 0.015 0.000 2.320 127 G HA2 0.520 4.480 3.960 0.000 0.000 0.297 127 G HA3 0.520 4.480 3.960 0.000 0.000 0.297 127 G C -1.697 173.208 174.900 0.009 0.000 1.344 127 G CA -0.474 44.632 45.100 0.011 0.000 0.851 127 G HN 0.942 nan 8.290 nan 0.000 0.567 128 I N 0.452 121.025 120.570 0.004 0.000 2.392 128 I HA 0.641 4.811 4.170 0.000 0.000 0.295 128 I C 0.446 176.569 176.117 0.009 0.000 0.985 128 I CA -0.722 60.580 61.300 0.004 0.000 1.221 128 I CB 1.903 39.901 38.000 -0.004 0.000 1.366 128 I HN 0.529 nan 8.210 nan 0.000 0.467 129 R N 4.433 124.942 120.500 0.016 0.000 2.532 129 R HA 0.572 4.912 4.340 0.000 0.000 0.297 129 R C 0.464 176.777 176.300 0.021 0.000 0.984 129 R CA 0.289 56.400 56.100 0.018 0.000 0.884 129 R CB 1.473 31.788 30.300 0.024 0.000 1.182 129 R HN 0.857 nan 8.270 nan 0.000 0.442 130 G N 2.598 111.408 108.800 0.017 0.000 2.646 130 G HA2 -0.408 3.552 3.960 0.000 0.000 0.324 130 G HA3 -0.408 3.552 3.960 0.000 0.000 0.324 130 G C 0.138 175.047 174.900 0.015 0.000 1.195 130 G CA 0.699 45.810 45.100 0.018 0.000 0.976 130 G HN 0.839 nan 8.290 nan 0.000 0.546 131 S N -0.248 115.464 115.700 0.020 0.000 2.741 131 S HA 0.535 5.005 4.470 0.000 0.000 0.247 131 S C 0.004 174.613 174.600 0.016 0.000 1.050 131 S CA 0.696 58.905 58.200 0.015 0.000 1.025 131 S CB 1.027 64.239 63.200 0.019 0.000 0.897 131 S HN 0.795 nan 8.310 nan 0.000 0.508 132 T N 3.277 117.844 114.554 0.022 0.000 2.744 132 T HA 0.461 4.811 4.350 0.000 0.000 0.291 132 T C -0.451 174.258 174.700 0.014 0.000 0.957 132 T CA -0.408 61.708 62.100 0.026 0.000 1.002 132 T CB 1.087 69.987 68.868 0.052 0.000 0.919 132 T HN 0.279 nan 8.240 nan 0.000 0.468 133 L N 5.710 126.931 121.223 -0.004 0.000 2.319 133 L HA 0.502 4.842 4.340 0.000 0.000 0.280 133 L C -0.756 176.123 176.870 0.014 0.000 1.099 133 L CA 0.050 54.885 54.840 -0.008 0.000 0.828 133 L CB -0.074 41.963 42.059 -0.037 0.000 1.150 133 L HN 0.580 nan 8.230 nan 0.000 0.442 134 I N 6.588 127.172 120.570 0.023 0.000 2.433 134 I HA 0.415 4.585 4.170 0.000 0.000 0.292 134 I C -0.593 175.543 176.117 0.031 0.000 1.001 134 I CA -0.518 60.805 61.300 0.039 0.000 1.119 134 I CB 1.650 39.677 38.000 0.045 0.000 1.289 134 I HN 0.488 nan 8.210 nan 0.000 0.438 135 I N 5.565 126.156 120.570 0.036 0.000 2.478 135 I HA 0.330 4.500 4.170 0.000 0.000 0.287 135 I C -0.398 175.741 176.117 0.037 0.000 1.042 135 I CA -0.735 60.583 61.300 0.031 0.000 1.067 135 I CB 1.746 39.762 38.000 0.026 0.000 1.233 135 I HN 0.526 nan 8.210 nan 0.000 0.431 139 G N 0.861 109.676 108.800 0.025 0.000 2.485 139 G HA2 -0.174 3.786 3.960 0.000 0.000 0.221 139 G HA3 -0.174 3.786 3.960 0.000 0.000 0.221 139 G C 0.392 175.301 174.900 0.015 0.000 1.115 139 G CA 0.306 45.418 45.100 0.020 0.000 0.751 139 G HN 0.689 nan 8.290 nan 0.000 0.567 140 N N 1.213 119.919 118.700 0.011 0.000 2.412 140 N HA 0.057 4.797 4.740 0.000 0.000 0.254 140 N C -1.814 173.701 175.510 0.008 0.000 1.232 140 N CA -0.798 52.255 53.050 0.005 0.000 0.880 140 N CB 0.937 39.424 38.487 0.001 0.000 1.076 140 N HN 0.006 nan 8.380 nan 0.000 0.458 141 P HA -0.055 nan 4.420 nan 0.000 0.220 141 P C 0.650 177.954 177.300 0.008 0.000 1.148 141 P CA 1.129 64.234 63.100 0.008 0.000 0.803 141 P CB 0.343 32.045 31.700 0.005 0.000 0.782 142 N N -0.736 117.968 118.700 0.006 0.000 2.416 142 N HA 0.025 4.765 4.740 0.000 0.000 0.177 142 N C 1.647 177.163 175.510 0.010 0.000 1.036 142 N CA 0.841 53.895 53.050 0.007 0.000 0.901 142 N CB -0.473 38.016 38.487 0.004 0.000 0.976 142 N HN 0.044 nan 8.380 nan 0.000 0.444 143 A N 1.252 124.079 122.820 0.011 0.000 1.892 143 A HA -0.145 4.175 4.320 0.000 0.000 0.218 143 A C 2.368 179.962 177.584 0.017 0.000 1.188 143 A CA 1.718 53.764 52.037 0.015 0.000 0.631 143 A CB -0.876 18.134 19.000 0.017 0.000 0.822 143 A HN 0.107 nan 8.150 nan 0.000 0.447 144 V N -0.350 119.575 119.914 0.017 0.000 2.490 144 V HA -0.204 3.916 4.120 0.000 0.000 0.250 144 V C 2.894 178.997 176.094 0.017 0.000 1.061 144 V CA 1.814 64.125 62.300 0.018 0.000 1.064 144 V CB -1.527 30.307 31.823 0.019 0.000 0.670 144 V HN 0.623 nan 8.190 nan 0.000 0.461 145 A N 0.360 123.189 122.820 0.015 0.000 1.873 145 A HA -0.193 4.127 4.320 0.000 0.000 0.215 145 A C 2.220 179.813 177.584 0.014 0.000 1.186 145 A CA 1.721 53.766 52.037 0.014 0.000 0.616 145 A CB -0.420 18.587 19.000 0.012 0.000 0.823 145 A HN 0.598 nan 8.150 nan 0.000 0.442 146 E N -0.729 119.480 120.200 0.015 0.000 2.072 146 E HA -0.072 4.278 4.350 0.000 0.000 0.191 146 E C 0.917 177.528 176.600 0.018 0.000 0.985 146 E CA 0.520 56.929 56.400 0.016 0.000 0.801 146 E CB -0.354 29.355 29.700 0.015 0.000 0.750 146 E HN 0.587 nan 8.360 nan 0.000 0.452 150 A N 1.207 124.042 122.820 0.024 0.000 1.968 150 A HA 0.098 4.418 4.320 0.000 0.000 0.217 150 A C 1.899 179.503 177.584 0.034 0.000 1.169 150 A CA 0.827 52.882 52.037 0.031 0.000 0.638 150 A CB -0.219 18.801 19.000 0.033 0.000 0.812 150 A HN 0.272 nan 8.150 nan 0.000 0.446 151 L N -1.447 119.793 121.223 0.028 0.000 2.298 151 L HA 0.052 4.392 4.340 0.000 0.000 0.209 151 L C 2.187 179.070 176.870 0.022 0.000 1.084 151 L CA 0.025 54.881 54.840 0.026 0.000 0.816 151 L CB -0.290 41.782 42.059 0.021 0.000 0.967 151 L HN 0.266 nan 8.230 nan 0.000 0.460 152 L N 1.244 122.478 121.223 0.020 0.000 2.089 152 L HA -0.172 4.168 4.340 0.000 0.000 0.213 152 L C -0.367 176.516 176.870 0.022 0.000 1.079 152 L CA 2.228 57.079 54.840 0.019 0.000 0.758 152 L CB -1.558 40.513 42.059 0.019 0.000 0.891 152 L HN 0.140 nan 8.230 nan 0.000 0.433 153 P HA -0.068 nan 4.420 nan 0.000 0.225 153 P C 0.664 177.983 177.300 0.030 0.000 1.148 153 P CA 1.583 64.697 63.100 0.024 0.000 0.779 153 P CB 0.074 31.787 31.700 0.023 0.000 0.780 154 A N -2.416 120.425 122.820 0.034 0.000 2.548 154 A HA 0.172 4.492 4.320 0.000 0.000 0.236 154 A C 1.454 179.064 177.584 0.043 0.000 1.246 154 A CA -0.106 51.962 52.037 0.052 0.000 0.993 154 A CB -0.800 18.229 19.000 0.049 0.000 1.209 154 A HN 0.040 nan 8.150 nan 0.000 0.570 155 L N 0.788 122.020 121.223 0.015 0.000 2.265 155 L HA -0.055 4.285 4.340 0.000 0.000 0.215 155 L C 2.096 178.938 176.870 -0.047 0.000 1.117 155 L CA 2.383 57.210 54.840 -0.021 0.000 0.782 155 L CB -0.427 41.617 42.059 -0.025 0.000 0.914 155 L HN 0.515 nan 8.230 nan 0.000 0.441 156 K N -1.725 118.678 120.400 0.005 0.000 1.991 156 K HA -0.257 4.063 4.320 0.000 0.000 0.207 156 K C 2.291 178.934 176.600 0.071 0.000 1.045 156 K CA 1.417 57.721 56.287 0.028 0.000 0.937 156 K CB -0.340 32.207 32.500 0.079 0.000 0.720 156 K HN 0.337 nan 8.250 nan 0.000 0.438 157 H N 0.477 119.540 119.070 -0.011 0.000 2.387 157 H HA -0.037 4.519 4.556 0.000 0.000 0.299 157 H C 1.680 176.991 175.328 -0.027 0.000 1.099 157 H CA 1.789 57.834 56.048 -0.005 0.000 1.315 157 H CB -0.416 29.346 29.762 -0.001 0.000 1.380 157 H HN 0.411 nan 8.280 nan 0.000 0.513 158 A N 0.313 123.103 122.820 -0.050 0.000 1.873 158 A HA -0.162 4.158 4.320 0.000 0.000 0.218 158 A C 2.626 180.117 177.584 -0.155 0.000 1.193 158 A CA 1.865 53.828 52.037 -0.122 0.000 0.629 158 A CB -0.985 17.966 19.000 -0.082 0.000 0.826 158 A HN 0.451 nan 8.150 nan 0.000 0.447 159 L N -0.971 120.129 121.223 -0.205 0.000 2.156 159 L HA -0.119 4.221 4.340 0.000 0.000 0.208 159 L C 2.569 179.342 176.870 -0.162 0.000 1.095 159 L CA 1.653 56.295 54.840 -0.330 0.000 0.770 159 L CB -0.361 41.184 42.059 -0.856 0.000 0.914 159 L HN 0.420 nan 8.230 nan 0.000 0.439 160 K N 0.226 120.601 120.400 -0.041 0.000 2.057 160 K HA -0.213 4.107 4.320 0.000 0.000 0.207 160 K C 2.133 178.732 176.600 -0.001 0.000 1.049 160 K CA 1.436 57.779 56.287 0.093 0.000 0.931 160 K CB -0.005 32.594 32.500 0.165 0.000 0.714 160 K HN 0.341 nan 8.250 nan 0.000 0.440 161 Q N 0.287 120.015 119.800 -0.120 0.000 2.234 161 Q HA -0.080 4.260 4.340 0.000 0.000 0.206 161 Q C 0.812 176.769 176.000 -0.071 0.000 0.980 161 Q CA 0.755 56.474 55.803 -0.140 0.000 0.869 161 Q CB -0.048 28.531 28.738 -0.264 0.000 0.912 161 Q HN 0.364 nan 8.270 nan 0.000 0.436 162 I N 0.000 120.535 120.570 -0.058 0.000 2.984 162 I HA 0.000 4.170 4.170 0.000 0.000 0.288 162 I CA 0.000 61.281 61.300 -0.031 0.000 1.566 162 I CB 0.000 37.974 38.000 -0.044 0.000 1.214 162 I HN 0.000 nan 8.210 nan 0.000 0.494