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 2dhn_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQDTIFLKGM RFYGYHGALS AENEIGQIFK VDVTLKVDLS EAGRTDNVID DATA SEQUENCE TVHYGEVFEE VKSIMEGKAV NLLEHLAERI ANRINSQYNR VMETKVRITK DATA SEQUENCE ENPPIPGHYD GVGIEIVREN K VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.313 176.300 0.022 0.000 1.140 1 M CA 0.000 55.311 55.300 0.019 0.000 0.988 1 M CB 0.000 32.612 32.600 0.019 0.000 1.302 2 Q N 0.769 120.583 119.800 0.024 0.000 2.241 2 Q HA 0.262 4.602 4.340 -0.000 0.000 0.296 2 Q C -0.881 175.141 176.000 0.037 0.000 0.889 2 Q CA -0.332 55.488 55.803 0.027 0.000 1.089 2 Q CB 0.841 29.592 28.738 0.021 0.000 1.195 2 Q HN 0.445 nan 8.270 nan 0.000 0.451 3 D N 1.655 122.079 120.400 0.040 0.000 2.255 3 D HA 0.293 4.933 4.640 -0.000 0.000 0.249 3 D C 0.104 176.443 176.300 0.065 0.000 1.078 3 D CA 0.309 54.339 54.000 0.050 0.000 0.896 3 D CB 1.437 42.259 40.800 0.038 0.000 1.194 3 D HN 0.156 nan 8.370 nan 0.000 0.429 4 T N -1.561 113.051 114.554 0.095 0.000 2.868 4 T HA 0.717 5.067 4.350 -0.000 0.000 0.306 4 T C -0.470 174.311 174.700 0.135 0.000 1.224 4 T CA -0.871 61.304 62.100 0.124 0.000 1.012 4 T CB 0.783 69.752 68.868 0.169 0.000 1.221 4 T HN 0.222 nan 8.240 nan 0.000 0.499 5 I N 2.318 122.947 120.570 0.099 0.000 2.465 5 I HA 0.682 4.852 4.170 -0.000 0.000 0.291 5 I C -1.010 175.147 176.117 0.068 0.000 1.014 5 I CA -1.140 60.154 61.300 -0.010 0.000 1.093 5 I CB 1.597 39.584 38.000 -0.023 0.000 1.267 5 I HN 0.787 nan 8.210 nan 0.000 0.431 6 F N 5.093 125.061 119.950 0.031 0.000 2.603 6 F HA 0.863 5.390 4.527 -0.000 0.000 0.317 6 F C -1.694 174.109 175.800 0.004 0.000 1.066 6 F CA -1.397 56.615 58.000 0.020 0.000 0.941 6 F CB 1.236 40.241 39.000 0.008 0.000 1.291 6 F HN 0.090 nan 8.300 nan 0.000 0.472 7 L N 3.297 124.667 121.223 0.244 0.000 2.457 7 L HA 0.441 4.780 4.340 -0.000 0.000 0.266 7 L C -0.796 176.200 176.870 0.209 0.000 0.979 7 L CA -0.476 54.463 54.840 0.164 0.000 0.857 7 L CB 1.948 44.105 42.059 0.164 0.000 1.213 7 L HN 0.569 nan 8.230 nan 0.000 0.418 8 K N 1.810 122.332 120.400 0.202 0.000 2.164 8 K HA 0.649 4.968 4.320 -0.000 0.000 0.258 8 K C 0.831 177.477 176.600 0.076 0.000 0.951 8 K CA -0.318 56.046 56.287 0.129 0.000 0.844 8 K CB 1.908 34.468 32.500 0.101 0.000 1.099 8 K HN 0.697 nan 8.250 nan 0.000 0.435 9 G N 2.486 111.321 108.800 0.057 0.000 2.283 9 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.280 9 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.280 9 G C 0.189 175.089 174.900 -0.000 0.000 1.029 9 G CA 0.275 45.392 45.100 0.028 0.000 0.840 9 G HN 0.525 nan 8.290 nan 0.000 0.505 10 M N -0.565 119.047 119.600 0.020 0.000 2.249 10 M HA 0.322 4.802 4.480 -0.000 0.000 0.340 10 M C 1.004 177.131 176.300 -0.288 0.000 1.166 10 M CA 0.776 56.012 55.300 -0.106 0.000 1.115 10 M CB 0.510 33.148 32.600 0.063 0.000 1.606 10 M HN 0.237 nan 8.290 nan 0.000 0.448 11 R N 2.567 122.741 120.500 -0.544 0.000 2.532 11 R HA 0.654 4.994 4.340 -0.000 0.000 0.297 11 R C -1.739 174.231 176.300 -0.550 0.000 0.984 11 R CA -0.481 55.404 56.100 -0.358 0.000 0.884 11 R CB 1.658 31.887 30.300 -0.118 0.000 1.182 11 R HN 0.472 nan 8.270 nan 0.000 0.442 12 F N 1.242 121.310 119.950 0.196 0.000 2.578 12 F HA 0.318 4.845 4.527 -0.000 0.000 0.311 12 F C -0.555 175.403 175.800 0.264 0.000 1.094 12 F CA -1.076 57.044 58.000 0.199 0.000 0.923 12 F CB 1.302 40.378 39.000 0.127 0.000 1.230 12 F HN 0.360 nan 8.300 nan 0.000 0.450 13 Y N 1.321 121.796 120.300 0.292 0.000 2.313 13 Y HA 0.679 5.229 4.550 -0.000 0.000 0.332 13 Y C 0.156 176.135 175.900 0.131 0.000 1.071 13 Y CA -0.191 58.011 58.100 0.169 0.000 1.169 13 Y CB 0.995 39.494 38.460 0.065 0.000 1.192 13 Y HN 0.714 nan 8.280 nan 0.000 0.487 14 G N 3.263 111.983 108.800 -0.134 0.000 2.708 14 G HA2 0.307 4.267 3.960 -0.000 0.000 0.289 14 G HA3 0.307 4.267 3.960 -0.000 0.000 0.289 14 G C -1.784 172.784 174.900 -0.553 0.000 1.416 14 G CA -0.709 44.237 45.100 -0.256 0.000 0.829 14 G HN 0.538 nan 8.290 nan 0.000 0.480 15 Y N 0.274 120.391 120.300 -0.306 0.000 2.696 15 Y HA 0.316 4.866 4.550 -0.000 0.000 0.260 15 Y C 0.874 176.698 175.900 -0.126 0.000 1.165 15 Y CA -0.812 57.204 58.100 -0.139 0.000 1.189 15 Y CB -0.132 38.277 38.460 -0.086 0.000 1.180 15 Y HN 0.303 nan 8.280 nan 0.000 0.538 16 H N 0.689 119.850 119.070 0.151 0.000 2.707 16 H HA 0.610 5.166 4.556 -0.000 0.000 0.359 16 H C 0.716 176.192 175.328 0.247 0.000 1.113 16 H CA 0.487 56.599 56.048 0.106 0.000 1.422 16 H CB 1.273 30.931 29.762 -0.173 0.000 1.443 16 H HN 0.464 nan 8.280 nan 0.000 0.591 17 G N -0.825 108.137 108.800 0.271 0.000 2.352 17 G HA2 0.267 4.227 3.960 -0.000 0.000 0.303 17 G HA3 0.267 4.227 3.960 -0.000 0.000 0.303 17 G C 0.195 175.166 174.900 0.117 0.000 1.593 17 G CA -0.158 45.053 45.100 0.184 0.000 0.963 17 G HN 0.635 nan 8.290 nan 0.000 0.685 18 A N -0.095 122.774 122.820 0.081 0.000 1.970 18 A HA 0.454 4.774 4.320 -0.000 0.000 0.216 18 A C 1.318 178.929 177.584 0.046 0.000 1.170 18 A CA 1.654 53.723 52.037 0.054 0.000 0.645 18 A CB -0.204 18.817 19.000 0.036 0.000 0.816 18 A HN 1.748 nan 8.150 nan 0.000 0.447 19 L N 1.006 122.257 121.223 0.046 0.000 2.290 19 L HA 0.310 4.650 4.340 -0.000 0.000 0.284 19 L C 1.498 178.397 176.870 0.049 0.000 1.078 19 L CA 0.668 55.531 54.840 0.039 0.000 0.815 19 L CB 0.779 42.857 42.059 0.030 0.000 1.162 19 L HN 0.301 nan 8.230 nan 0.000 0.435 20 S N 3.612 119.338 115.700 0.043 0.000 2.420 20 S HA -0.232 4.238 4.470 -0.000 0.000 0.237 20 S C 1.756 176.390 174.600 0.056 0.000 1.023 20 S CA 1.014 59.242 58.200 0.047 0.000 0.991 20 S CB -0.770 62.451 63.200 0.035 0.000 0.792 20 S HN 0.858 nan 8.310 nan 0.000 0.488 21 A N 2.761 125.611 122.820 0.049 0.000 1.898 21 A HA -0.134 4.186 4.320 -0.000 0.000 0.216 21 A C 2.271 179.897 177.584 0.069 0.000 1.181 21 A CA 1.457 53.526 52.037 0.053 0.000 0.620 21 A CB -0.723 18.301 19.000 0.039 0.000 0.819 21 A HN 0.882 nan 8.150 nan 0.000 0.442 22 E N -0.509 119.729 120.200 0.063 0.000 2.208 22 E HA -0.146 4.204 4.350 -0.000 0.000 0.193 22 E C 1.089 177.757 176.600 0.114 0.000 0.988 22 E CA 1.004 57.441 56.400 0.063 0.000 0.828 22 E CB -0.381 29.341 29.700 0.038 0.000 0.763 22 E HN 0.477 nan 8.360 nan 0.000 0.478 23 N N 1.150 119.929 118.700 0.132 0.000 2.396 23 N HA -0.132 4.608 4.740 -0.000 0.000 0.180 23 N C 1.565 177.222 175.510 0.244 0.000 1.028 23 N CA 1.052 54.210 53.050 0.180 0.000 0.893 23 N CB -0.005 38.551 38.487 0.116 0.000 0.967 23 N HN 0.468 nan 8.380 nan 0.000 0.440 24 E N 0.808 121.119 120.200 0.185 0.000 2.042 24 E HA -0.064 4.286 4.350 -0.000 0.000 0.189 24 E C 1.947 178.720 176.600 0.288 0.000 0.974 24 E CA 0.600 57.105 56.400 0.175 0.000 0.806 24 E CB 0.114 29.875 29.700 0.102 0.000 0.769 24 E HN 0.361 nan 8.360 nan 0.000 0.451 25 I N -1.690 119.023 120.570 0.237 0.000 2.703 25 I HA 0.293 4.463 4.170 -0.000 0.000 0.259 25 I C 1.013 177.262 176.117 0.220 0.000 1.151 25 I CA 1.020 62.472 61.300 0.253 0.000 1.470 25 I CB 0.434 38.521 38.000 0.146 0.000 1.112 25 I HN 0.237 nan 8.210 nan 0.000 0.437 26 G N 1.351 110.140 108.800 -0.018 0.000 2.698 26 G HA2 -0.035 3.925 3.960 -0.000 0.000 0.225 26 G HA3 -0.035 3.925 3.960 -0.000 0.000 0.225 26 G C -0.780 173.757 174.900 -0.605 0.000 1.345 26 G CA 0.008 44.776 45.100 -0.553 0.000 0.871 26 G HN 1.066 nan 8.290 nan 0.000 0.540 27 Q N -2.257 116.865 119.800 -1.130 0.000 2.943 27 Q HA 0.577 4.917 4.340 -0.000 0.000 0.305 27 Q C -1.265 174.210 176.000 -0.875 0.000 0.873 27 Q CA -1.221 54.071 55.803 -0.852 0.000 0.773 27 Q CB 0.651 29.052 28.738 -0.563 0.000 1.501 27 Q HN 0.893 nan 8.270 nan 0.000 0.442 28 I N 1.259 121.567 120.570 -0.437 0.000 2.472 28 I HA 0.401 4.571 4.170 -0.000 0.000 0.290 28 I C -0.672 175.278 176.117 -0.279 0.000 1.016 28 I CA -0.248 60.956 61.300 -0.160 0.000 1.348 28 I CB 0.316 38.320 38.000 0.006 0.000 1.417 28 I HN 0.527 nan 8.210 nan 0.000 0.521 29 F N 4.928 124.890 119.950 0.019 0.000 2.467 29 F HA 0.389 4.916 4.527 -0.000 0.000 0.336 29 F C 0.433 176.290 175.800 0.096 0.000 1.123 29 F CA -0.758 57.287 58.000 0.074 0.000 0.964 29 F CB 1.444 40.532 39.000 0.147 0.000 1.136 29 F HN 0.282 nan 8.300 nan 0.000 0.447 30 K N 3.656 124.172 120.400 0.194 0.000 2.213 30 K HA 0.738 5.058 4.320 -0.000 0.000 0.270 30 K C -1.623 175.079 176.600 0.169 0.000 1.002 30 K CA -0.440 55.925 56.287 0.129 0.000 0.868 30 K CB 1.256 33.792 32.500 0.061 0.000 1.093 30 K HN 0.523 nan 8.250 nan 0.000 0.454 31 V N 3.715 123.738 119.914 0.182 0.000 2.540 31 V HA 0.329 4.449 4.120 -0.000 0.000 0.302 31 V C -0.913 175.273 176.094 0.153 0.000 1.035 31 V CA -0.970 61.447 62.300 0.195 0.000 0.873 31 V CB 1.896 33.903 31.823 0.306 0.000 0.992 31 V HN 0.816 nan 8.190 nan 0.000 0.428 32 D N 3.158 123.631 120.400 0.121 0.000 2.408 32 D HA 0.541 5.181 4.640 -0.000 0.000 0.243 32 D C -1.027 175.339 176.300 0.111 0.000 1.075 32 D CA -0.185 53.880 54.000 0.109 0.000 0.832 32 D CB 2.792 43.636 40.800 0.072 0.000 1.162 32 D HN 0.250 nan 8.370 nan 0.000 0.515 33 V N 2.218 122.211 119.914 0.133 0.000 2.444 33 V HA 0.370 4.490 4.120 -0.000 0.000 0.294 33 V C -0.061 176.116 176.094 0.139 0.000 1.022 33 V CA -0.305 62.067 62.300 0.119 0.000 0.850 33 V CB 2.102 33.998 31.823 0.121 0.000 0.992 33 V HN 0.512 nan 8.190 nan 0.000 0.426 34 T N 6.770 121.394 114.554 0.116 0.000 2.807 34 T HA 0.684 5.034 4.350 -0.000 0.000 0.279 34 T C -0.589 174.170 174.700 0.099 0.000 0.993 34 T CA -0.376 61.805 62.100 0.134 0.000 0.970 34 T CB 1.096 70.026 68.868 0.103 0.000 0.950 34 T HN 0.350 nan 8.240 nan 0.000 0.441 35 L N 2.755 124.037 121.223 0.100 0.000 2.341 35 L HA 0.550 4.890 4.340 -0.000 0.000 0.278 35 L C 0.181 177.089 176.870 0.063 0.000 1.005 35 L CA -1.041 53.840 54.840 0.068 0.000 0.818 35 L CB 1.959 44.044 42.059 0.043 0.000 1.259 35 L HN 0.458 nan 8.230 nan 0.000 0.418 36 K N 3.355 123.787 120.400 0.053 0.000 2.284 36 K HA 0.537 4.857 4.320 -0.000 0.000 0.287 36 K C -1.367 175.257 176.600 0.040 0.000 1.081 36 K CA -0.262 56.053 56.287 0.046 0.000 0.910 36 K CB 0.708 33.232 32.500 0.040 0.000 1.088 36 K HN 0.425 nan 8.250 nan 0.000 0.478 37 V N 3.408 123.344 119.914 0.036 0.000 2.808 37 V HA 0.094 4.214 4.120 -0.000 0.000 0.308 37 V C -0.782 175.327 176.094 0.025 0.000 1.099 37 V CA -1.155 61.161 62.300 0.027 0.000 0.920 37 V CB 1.835 33.666 31.823 0.014 0.000 1.014 37 V HN 0.775 nan 8.190 nan 0.000 0.425 38 D N 3.629 124.042 120.400 0.022 0.000 2.339 38 D HA 0.250 4.890 4.640 -0.000 0.000 0.256 38 D C 0.489 176.797 176.300 0.014 0.000 1.214 38 D CA 0.109 54.120 54.000 0.019 0.000 0.877 38 D CB 1.294 42.105 40.800 0.018 0.000 1.111 38 D HN 0.513 nan 8.370 nan 0.000 0.478 39 L N 2.885 124.116 121.223 0.013 0.000 2.700 39 L HA 0.035 4.375 4.340 -0.000 0.000 0.234 39 L C 2.175 179.048 176.870 0.006 0.000 1.156 39 L CA -0.186 54.658 54.840 0.006 0.000 0.946 39 L CB -0.072 41.991 42.059 0.007 0.000 1.216 39 L HN 0.285 nan 8.230 nan 0.000 0.493 40 S N -0.681 115.024 115.700 0.008 0.000 2.402 40 S HA -0.210 4.260 4.470 -0.000 0.000 0.229 40 S C 1.708 176.311 174.600 0.004 0.000 1.021 40 S CA 1.114 59.318 58.200 0.007 0.000 0.974 40 S CB -0.063 63.143 63.200 0.009 0.000 0.800 40 S HN 0.563 nan 8.310 nan 0.000 0.484 41 E N 1.974 122.177 120.200 0.004 0.000 2.006 41 E HA -0.085 4.265 4.350 -0.000 0.000 0.192 41 E C 2.276 178.875 176.600 -0.001 0.000 0.993 41 E CA 0.969 57.371 56.400 0.003 0.000 0.808 41 E CB -0.524 29.179 29.700 0.005 0.000 0.764 41 E HN 0.582 nan 8.360 nan 0.000 0.449 42 A N 0.784 123.601 122.820 -0.005 0.000 1.940 42 A HA -0.138 4.182 4.320 -0.000 0.000 0.219 42 A C 2.398 179.975 177.584 -0.011 0.000 1.176 42 A CA 1.810 53.839 52.037 -0.013 0.000 0.631 42 A CB -1.302 17.684 19.000 -0.023 0.000 0.814 42 A HN 0.491 nan 8.150 nan 0.000 0.446 43 G N 0.081 108.877 108.800 -0.006 0.000 2.450 43 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.220 43 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.220 43 G C 1.700 176.598 174.900 -0.002 0.000 1.130 43 G CA 1.239 46.337 45.100 -0.003 0.000 0.760 43 G HN 0.775 nan 8.290 nan 0.000 0.557 44 R N -0.187 120.312 120.500 -0.002 0.000 2.146 44 R HA 0.064 4.404 4.340 -0.000 0.000 0.206 44 R C 2.414 178.713 176.300 -0.002 0.000 1.049 44 R CA 1.652 57.751 56.100 -0.001 0.000 1.029 44 R CB -0.829 29.472 30.300 0.001 0.000 0.949 44 R HN 0.263 nan 8.270 nan 0.000 0.471 45 T N -2.321 112.231 114.554 -0.004 0.000 3.014 45 T HA -0.023 4.327 4.350 -0.000 0.000 0.263 45 T C 0.660 175.356 174.700 -0.007 0.000 1.078 45 T CA 0.845 62.943 62.100 -0.004 0.000 1.135 45 T CB -0.244 68.622 68.868 -0.004 0.000 0.895 45 T HN 0.400 nan 8.240 nan 0.000 0.480 46 D N 0.806 121.200 120.400 -0.011 0.000 3.076 46 D HA -0.159 4.480 4.640 -0.000 0.000 0.218 46 D C -0.517 175.772 176.300 -0.019 0.000 1.156 46 D CA 0.499 54.490 54.000 -0.016 0.000 0.921 46 D CB -1.788 39.005 40.800 -0.012 0.000 1.113 46 D HN 0.552 nan 8.370 nan 0.000 0.418 47 N N 0.025 118.715 118.700 -0.017 0.000 2.419 47 N HA 0.228 4.968 4.740 -0.000 0.000 0.277 47 N C 1.179 176.677 175.510 -0.021 0.000 1.006 47 N CA -0.065 52.976 53.050 -0.014 0.000 0.923 47 N CB 1.777 40.260 38.487 -0.006 0.000 1.140 47 N HN 0.046 nan 8.380 nan 0.000 0.488 48 V N 5.782 125.682 119.914 -0.023 0.000 2.594 48 V HA -0.132 3.988 4.120 -0.000 0.000 0.253 48 V C 2.050 178.141 176.094 -0.005 0.000 1.069 48 V CA 1.374 63.656 62.300 -0.030 0.000 1.082 48 V CB -0.544 31.269 31.823 -0.017 0.000 0.680 48 V HN 0.749 nan 8.190 nan 0.000 0.469 49 I N 0.193 120.768 120.570 0.007 0.000 2.567 49 I HA -0.170 4.000 4.170 -0.000 0.000 0.257 49 I C 1.252 177.378 176.117 0.015 0.000 1.184 49 I CA 1.759 63.069 61.300 0.017 0.000 1.451 49 I CB -0.157 37.852 38.000 0.014 0.000 1.089 49 I HN 0.414 nan 8.210 nan 0.000 0.441 50 D N 0.250 120.652 120.400 0.003 0.000 2.325 50 D HA 0.072 4.712 4.640 -0.000 0.000 0.225 50 D C 0.630 176.928 176.300 -0.004 0.000 1.096 50 D CA 0.301 54.303 54.000 0.003 0.000 0.844 50 D CB 0.339 41.138 40.800 -0.000 0.000 0.925 50 D HN 0.236 nan 8.370 nan 0.000 0.513 51 T N -1.043 113.501 114.554 -0.015 0.000 2.716 51 T HA 0.415 4.765 4.350 -0.000 0.000 0.286 51 T C -1.247 173.426 174.700 -0.046 0.000 1.052 51 T CA -0.568 61.511 62.100 -0.035 0.000 1.024 51 T CB 1.663 70.492 68.868 -0.065 0.000 1.349 51 T HN -0.315 nan 8.240 nan 0.000 0.525 52 V N 3.133 122.993 119.914 -0.091 0.000 2.383 52 V HA 0.331 4.450 4.120 -0.000 0.000 0.275 52 V C 0.288 176.275 176.094 -0.177 0.000 1.036 52 V CA -0.791 61.405 62.300 -0.172 0.000 0.889 52 V CB 0.902 32.558 31.823 -0.278 0.000 0.985 52 V HN 0.820 nan 8.190 nan 0.000 0.459 53 H N 5.641 124.557 119.070 -0.256 0.000 3.026 53 H HA 0.019 4.575 4.556 -0.000 0.000 0.289 53 H C 0.751 175.938 175.328 -0.235 0.000 1.022 53 H CA -0.004 55.870 56.048 -0.290 0.000 1.477 53 H CB 0.795 30.449 29.762 -0.179 0.000 1.510 53 H HN 0.775 nan 8.280 nan 0.000 0.535 54 Y N 3.259 123.477 120.300 -0.137 0.000 2.333 54 Y HA -0.011 4.539 4.550 -0.000 0.000 0.290 54 Y C 2.135 178.101 175.900 0.110 0.000 1.144 54 Y CA 0.665 58.730 58.100 -0.058 0.000 1.228 54 Y CB -1.041 37.332 38.460 -0.146 0.000 0.985 54 Y HN 0.523 nan 8.280 nan 0.000 0.542 55 G N 0.537 109.647 108.800 0.516 0.000 2.422 55 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.218 55 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.218 55 G C 1.467 176.622 174.900 0.424 0.000 1.146 55 G CA 0.959 46.370 45.100 0.517 0.000 0.769 55 G HN 0.547 nan 8.290 nan 0.000 0.547 56 E N -0.074 120.338 120.200 0.354 0.000 2.072 56 E HA -0.060 4.290 4.350 -0.000 0.000 0.191 56 E C 2.735 179.475 176.600 0.234 0.000 0.985 56 E CA 0.805 57.334 56.400 0.215 0.000 0.801 56 E CB -0.100 29.697 29.700 0.162 0.000 0.750 56 E HN 0.293 nan 8.360 nan 0.000 0.452 57 V N 1.313 121.339 119.914 0.188 0.000 2.332 57 V HA -0.268 3.851 4.120 -0.000 0.000 0.248 57 V C 2.048 178.264 176.094 0.204 0.000 1.055 57 V CA 1.870 64.263 62.300 0.155 0.000 1.038 57 V CB -0.558 31.316 31.823 0.084 0.000 0.651 57 V HN 0.260 nan 8.190 nan 0.000 0.450 58 F N 1.382 121.423 119.950 0.151 0.000 2.126 58 F HA -0.176 4.351 4.527 -0.000 0.000 0.299 58 F C 2.455 178.350 175.800 0.159 0.000 1.096 58 F CA 1.913 60.020 58.000 0.178 0.000 1.255 58 F CB -0.201 38.909 39.000 0.184 0.000 0.997 58 F HN 0.120 nan 8.300 nan 0.000 0.479 59 E N 0.586 120.889 120.200 0.171 0.000 2.110 59 E HA -0.185 4.165 4.350 -0.000 0.000 0.193 59 E C 2.138 178.691 176.600 -0.078 0.000 0.988 59 E CA 1.318 57.741 56.400 0.037 0.000 0.804 59 E CB -0.468 29.318 29.700 0.144 0.000 0.745 59 E HN 0.537 nan 8.360 nan 0.000 0.458 60 E N 0.493 120.688 120.200 -0.008 0.000 2.047 60 E HA -0.097 4.253 4.350 -0.000 0.000 0.191 60 E C 2.425 178.937 176.600 -0.147 0.000 0.987 60 E CA 0.580 56.959 56.400 -0.035 0.000 0.799 60 E CB -0.503 29.236 29.700 0.065 0.000 0.752 60 E HN 0.095 nan 8.360 nan 0.000 0.449 61 V N 2.165 121.976 119.914 -0.171 0.000 2.287 61 V HA -0.271 3.849 4.120 -0.000 0.000 0.248 61 V C 2.590 178.317 176.094 -0.612 0.000 1.053 61 V CA 2.002 64.135 62.300 -0.278 0.000 1.027 61 V CB -0.531 31.224 31.823 -0.113 0.000 0.646 61 V HN 0.254 nan 8.190 nan 0.000 0.447 62 K N 0.677 120.629 120.400 -0.746 0.000 2.044 62 K HA -0.258 4.062 4.320 -0.000 0.000 0.210 62 K C 2.456 178.742 176.600 -0.523 0.000 1.049 62 K CA 2.173 57.938 56.287 -0.871 0.000 0.927 62 K CB -0.364 31.797 32.500 -0.565 0.000 0.713 62 K HN 0.640 nan 8.250 nan 0.000 0.443 63 S N 0.333 115.843 115.700 -0.318 0.000 2.402 63 S HA -0.177 4.293 4.470 -0.000 0.000 0.233 63 S C 1.966 176.443 174.600 -0.204 0.000 1.030 63 S CA 1.459 59.542 58.200 -0.195 0.000 1.003 63 S CB -0.433 62.691 63.200 -0.127 0.000 0.813 63 S HN 0.342 nan 8.310 nan 0.000 0.477 64 I N 0.607 121.016 120.570 -0.268 0.000 2.429 64 I HA 0.022 4.192 4.170 -0.000 0.000 0.247 64 I C 2.594 178.548 176.117 -0.272 0.000 1.099 64 I CA 0.715 61.868 61.300 -0.245 0.000 1.422 64 I CB -0.281 37.568 38.000 -0.252 0.000 1.112 64 I HN 0.196 nan 8.210 nan 0.000 0.430 65 M N 0.068 119.409 119.600 -0.432 0.000 2.213 65 M HA -0.180 4.300 4.480 -0.000 0.000 0.263 65 M C 1.659 177.872 176.300 -0.143 0.000 1.062 65 M CA 1.710 56.774 55.300 -0.394 0.000 1.105 65 M CB -1.075 31.052 32.600 -0.789 0.000 1.385 65 M HN 0.271 nan 8.290 nan 0.000 0.417 66 E N -0.641 119.432 120.200 -0.211 0.000 2.481 66 E HA 0.208 4.558 4.350 -0.000 0.000 0.198 66 E C 1.156 177.748 176.600 -0.013 0.000 1.027 66 E CA -0.258 56.112 56.400 -0.050 0.000 0.900 66 E CB 0.398 30.085 29.700 -0.021 0.000 0.993 66 E HN 0.429 nan 8.360 nan 0.000 0.482 67 G N 1.585 110.368 108.800 -0.028 0.000 2.574 67 G HA2 0.076 4.036 3.960 -0.000 0.000 0.248 67 G HA3 0.076 4.036 3.960 -0.000 0.000 0.248 67 G C -0.295 174.627 174.900 0.036 0.000 1.422 67 G CA -0.719 44.376 45.100 -0.008 0.000 1.051 67 G HN 0.005 nan 8.290 nan 0.000 0.560 68 K N -0.201 120.216 120.400 0.029 0.000 2.600 68 K HA 0.131 4.451 4.320 -0.000 0.000 0.280 68 K C 0.099 176.776 176.600 0.129 0.000 0.971 68 K CA 0.422 56.739 56.287 0.049 0.000 1.053 68 K CB -0.475 32.047 32.500 0.037 0.000 0.856 68 K HN 0.574 nan 8.250 nan 0.000 0.495 69 A N 2.474 125.353 122.820 0.097 0.000 2.354 69 A HA 0.475 4.794 4.320 -0.000 0.000 0.269 69 A C 0.207 177.932 177.584 0.236 0.000 1.109 69 A CA -0.401 51.738 52.037 0.170 0.000 0.800 69 A CB 0.494 19.531 19.000 0.062 0.000 1.045 69 A HN 0.798 nan 8.150 nan 0.000 0.489 70 V N 0.263 120.394 119.914 0.362 0.000 3.102 70 V HA 0.508 4.628 4.120 -0.000 0.000 0.312 70 V C 0.502 176.700 176.094 0.173 0.000 1.135 70 V CA -0.948 61.479 62.300 0.211 0.000 1.022 70 V CB 1.839 33.800 31.823 0.231 0.000 1.056 70 V HN 0.812 nan 8.190 nan 0.000 0.436 71 N N 0.704 119.466 118.700 0.103 0.000 2.250 71 N HA 0.158 4.898 4.740 -0.000 0.000 0.181 71 N C 0.199 175.763 175.510 0.090 0.000 1.017 71 N CA 1.004 54.105 53.050 0.084 0.000 0.866 71 N CB 0.000 38.508 38.487 0.035 0.000 0.985 71 N HN 0.588 nan 8.380 nan 0.000 0.429 72 L N 0.929 122.198 121.223 0.076 0.000 2.342 72 L HA 0.352 4.692 4.340 -0.000 0.000 0.271 72 L C 1.488 178.390 176.870 0.053 0.000 1.008 72 L CA -0.545 54.337 54.840 0.069 0.000 0.818 72 L CB 2.272 44.361 42.059 0.050 0.000 1.296 72 L HN -0.143 nan 8.230 nan 0.000 0.427 73 L N 0.625 121.881 121.223 0.056 0.000 2.083 73 L HA -0.175 4.165 4.340 -0.000 0.000 0.209 73 L C 2.018 178.891 176.870 0.005 0.000 1.083 73 L CA 1.213 56.072 54.840 0.032 0.000 0.752 73 L CB -0.204 41.902 42.059 0.078 0.000 0.899 73 L HN 0.739 nan 8.230 nan 0.000 0.433 74 E N -0.574 119.644 120.200 0.031 0.000 2.070 74 E HA -0.284 4.066 4.350 -0.000 0.000 0.197 74 E C 2.100 178.726 176.600 0.045 0.000 1.004 74 E CA 1.549 57.968 56.400 0.033 0.000 0.805 74 E CB -0.255 29.468 29.700 0.039 0.000 0.744 74 E HN 0.426 nan 8.360 nan 0.000 0.451 75 H N -0.172 118.865 119.070 -0.054 0.000 2.389 75 H HA 0.024 4.580 4.556 -0.000 0.000 0.299 75 H C 1.829 177.092 175.328 -0.108 0.000 1.081 75 H CA 1.332 57.339 56.048 -0.068 0.000 1.345 75 H CB -0.190 29.535 29.762 -0.061 0.000 1.393 75 H HN 0.099 nan 8.280 nan 0.000 0.520 76 L N -0.505 120.585 121.223 -0.222 0.000 2.046 76 L HA -0.128 4.212 4.340 -0.000 0.000 0.208 76 L C 2.754 179.479 176.870 -0.242 0.000 1.077 76 L CA 1.102 55.734 54.840 -0.347 0.000 0.747 76 L CB -0.578 41.228 42.059 -0.422 0.000 0.896 76 L HN 0.418 nan 8.230 nan 0.000 0.432 77 A N -0.513 122.222 122.820 -0.141 0.000 1.930 77 A HA -0.242 4.078 4.320 -0.000 0.000 0.217 77 A C 2.152 179.689 177.584 -0.077 0.000 1.175 77 A CA 1.789 53.777 52.037 -0.082 0.000 0.627 77 A CB -0.410 18.571 19.000 -0.032 0.000 0.815 77 A HN 0.366 nan 8.150 nan 0.000 0.443 78 E N 0.089 120.239 120.200 -0.082 0.000 2.072 78 E HA -0.128 4.222 4.350 -0.000 0.000 0.191 78 E C 2.181 178.720 176.600 -0.102 0.000 0.985 78 E CA 1.336 57.699 56.400 -0.062 0.000 0.801 78 E CB -0.195 29.494 29.700 -0.018 0.000 0.750 78 E HN 0.587 nan 8.360 nan 0.000 0.452 79 R N -0.286 120.098 120.500 -0.194 0.000 2.075 79 R HA -0.022 4.318 4.340 -0.000 0.000 0.232 79 R C 2.469 178.687 176.300 -0.137 0.000 1.126 79 R CA 1.443 57.422 56.100 -0.202 0.000 0.963 79 R CB -0.321 29.785 30.300 -0.323 0.000 0.858 79 R HN 0.270 nan 8.270 nan 0.000 0.435 80 I N 0.373 120.863 120.570 -0.133 0.000 2.142 80 I HA -0.257 3.913 4.170 -0.000 0.000 0.240 80 I C 2.581 178.676 176.117 -0.036 0.000 1.078 80 I CA 1.288 62.534 61.300 -0.089 0.000 1.343 80 I CB -0.416 37.533 38.000 -0.085 0.000 1.046 80 I HN 0.197 nan 8.210 nan 0.000 0.405 81 A N 0.735 123.538 122.820 -0.027 0.000 1.933 81 A HA -0.269 4.051 4.320 -0.000 0.000 0.218 81 A C 2.173 179.760 177.584 0.005 0.000 1.175 81 A CA 2.126 54.164 52.037 0.002 0.000 0.628 81 A CB -0.988 18.013 19.000 0.002 0.000 0.814 81 A HN 0.580 nan 8.150 nan 0.000 0.444 82 N N -0.695 117.994 118.700 -0.017 0.000 2.244 82 N HA -0.205 4.535 4.740 -0.000 0.000 0.183 82 N C 1.973 177.473 175.510 -0.017 0.000 1.016 82 N CA 1.398 54.438 53.050 -0.017 0.000 0.866 82 N CB -0.121 38.348 38.487 -0.030 0.000 0.980 82 N HN 0.378 nan 8.380 nan 0.000 0.430 83 R N 1.285 121.771 120.500 -0.024 0.000 2.066 83 R HA 0.083 4.423 4.340 -0.000 0.000 0.232 83 R C 2.221 178.531 176.300 0.018 0.000 1.131 83 R CA 1.140 57.226 56.100 -0.023 0.000 0.955 83 R CB -0.579 29.700 30.300 -0.035 0.000 0.851 83 R HN 0.295 nan 8.270 nan 0.000 0.432 84 I N 0.667 121.282 120.570 0.075 0.000 2.252 84 I HA -0.230 3.940 4.170 -0.000 0.000 0.245 84 I C 1.564 177.790 176.117 0.183 0.000 1.102 84 I CA 1.130 62.550 61.300 0.200 0.000 1.385 84 I CB -0.461 37.640 38.000 0.168 0.000 1.064 84 I HN 0.213 nan 8.210 nan 0.000 0.414 85 N N 0.712 119.467 118.700 0.092 0.000 2.166 85 N HA -0.134 4.605 4.740 -0.000 0.000 0.186 85 N C 2.028 177.554 175.510 0.027 0.000 1.019 85 N CA 1.404 54.495 53.050 0.067 0.000 0.856 85 N CB -0.314 38.197 38.487 0.039 0.000 0.993 85 N HN 0.200 nan 8.380 nan 0.000 0.426 86 S N 0.991 116.684 115.700 -0.013 0.000 2.368 86 S HA -0.078 4.392 4.470 -0.000 0.000 0.225 86 S C 1.681 176.209 174.600 -0.119 0.000 1.030 86 S CA 1.009 59.177 58.200 -0.054 0.000 0.999 86 S CB -0.083 63.081 63.200 -0.061 0.000 0.844 86 S HN 0.472 nan 8.310 nan 0.000 0.459 87 Q N -0.889 118.777 119.800 -0.224 0.000 2.392 87 Q HA 0.127 4.467 4.340 -0.000 0.000 0.203 87 Q C -0.828 174.739 176.000 -0.722 0.000 0.917 87 Q CA 0.399 55.902 55.803 -0.500 0.000 0.939 87 Q CB 0.393 28.709 28.738 -0.703 0.000 1.063 87 Q HN 0.523 nan 8.270 nan 0.000 0.516 88 Y N 0.093 120.397 120.300 0.006 0.000 2.488 88 Y HA 0.217 4.767 4.550 -0.000 0.000 0.330 88 Y C 0.600 176.506 175.900 0.010 0.000 1.013 88 Y CA -1.132 56.974 58.100 0.011 0.000 1.304 88 Y CB 0.390 38.861 38.460 0.020 0.000 1.098 88 Y HN -0.013 nan 8.280 nan 0.000 0.498 89 N N 1.959 120.726 118.700 0.111 0.000 2.309 89 N HA -0.131 4.609 4.740 -0.000 0.000 0.182 89 N C 1.431 176.989 175.510 0.081 0.000 1.018 89 N CA 0.931 54.024 53.050 0.072 0.000 0.876 89 N CB 0.256 38.766 38.487 0.039 0.000 0.972 89 N HN 0.649 nan 8.380 nan 0.000 0.434 90 R N 0.123 120.685 120.500 0.102 0.000 2.237 90 R HA 0.028 4.368 4.340 -0.000 0.000 0.219 90 R C 0.284 176.624 176.300 0.067 0.000 1.080 90 R CA 0.227 56.371 56.100 0.074 0.000 0.995 90 R CB 0.140 30.480 30.300 0.067 0.000 0.875 90 R HN 0.007 nan 8.270 nan 0.000 0.462 91 V N 1.920 121.891 119.914 0.094 0.000 2.455 91 V HA 0.020 4.140 4.120 -0.000 0.000 0.273 91 V C 1.224 177.356 176.094 0.063 0.000 1.045 91 V CA 0.323 62.669 62.300 0.077 0.000 0.976 91 V CB 1.340 33.227 31.823 0.105 0.000 0.993 91 V HN 0.240 nan 8.190 nan 0.000 0.475 92 M N 2.736 122.364 119.600 0.048 0.000 2.435 92 M HA 0.232 4.712 4.480 -0.000 0.000 0.265 92 M C 0.679 177.001 176.300 0.037 0.000 1.104 92 M CA 1.008 56.332 55.300 0.039 0.000 1.140 92 M CB 0.408 33.027 32.600 0.032 0.000 1.372 92 M HN 0.715 nan 8.290 nan 0.000 0.456 93 E N -0.301 119.924 120.200 0.041 0.000 2.347 93 E HA 0.232 4.581 4.350 -0.000 0.000 0.285 93 E C -1.474 175.153 176.600 0.044 0.000 0.925 93 E CA -0.283 56.140 56.400 0.038 0.000 0.779 93 E CB 1.952 31.672 29.700 0.033 0.000 1.233 93 E HN -0.151 nan 8.360 nan 0.000 0.414 94 T N 3.684 118.264 114.554 0.043 0.000 2.770 94 T HA 0.341 4.691 4.350 -0.000 0.000 0.283 94 T C -0.758 173.966 174.700 0.040 0.000 0.988 94 T CA -0.565 61.564 62.100 0.047 0.000 0.957 94 T CB 0.977 69.875 68.868 0.051 0.000 0.930 94 T HN 0.329 nan 8.240 nan 0.000 0.443 95 K N 3.157 123.584 120.400 0.045 0.000 2.235 95 K HA 0.664 4.984 4.320 -0.000 0.000 0.266 95 K C -1.359 175.268 176.600 0.045 0.000 0.980 95 K CA -0.601 55.710 56.287 0.040 0.000 0.849 95 K CB 0.923 33.446 32.500 0.039 0.000 1.098 95 K HN 0.336 nan 8.250 nan 0.000 0.445 96 V N 4.666 124.602 119.914 0.037 0.000 2.588 96 V HA 0.477 4.597 4.120 -0.000 0.000 0.304 96 V C -0.688 175.429 176.094 0.039 0.000 1.042 96 V CA -0.887 61.438 62.300 0.041 0.000 0.877 96 V CB 1.622 33.459 31.823 0.023 0.000 0.996 96 V HN 0.801 nan 8.190 nan 0.000 0.425 97 R N 4.648 125.179 120.500 0.052 0.000 2.480 97 R HA 0.752 5.092 4.340 -0.000 0.000 0.306 97 R C -1.627 174.715 176.300 0.070 0.000 0.958 97 R CA -0.545 55.585 56.100 0.050 0.000 0.861 97 R CB 1.390 31.717 30.300 0.044 0.000 1.171 97 R HN 0.741 nan 8.270 nan 0.000 0.445 98 I N 3.343 123.956 120.570 0.071 0.000 2.436 98 I HA 0.303 4.473 4.170 -0.000 0.000 0.289 98 I C -0.520 175.659 176.117 0.102 0.000 1.010 98 I CA -0.738 60.629 61.300 0.112 0.000 1.098 98 I CB 2.465 40.536 38.000 0.118 0.000 1.266 98 I HN 0.533 nan 8.210 nan 0.000 0.434 99 T N 5.309 119.926 114.554 0.105 0.000 2.829 99 T HA 0.364 4.714 4.350 -0.000 0.000 0.280 99 T C -0.289 174.425 174.700 0.023 0.000 0.999 99 T CA -0.825 61.308 62.100 0.055 0.000 0.983 99 T CB 1.673 70.564 68.868 0.038 0.000 0.968 99 T HN 0.389 nan 8.240 nan 0.000 0.446 100 K N 2.462 122.838 120.400 -0.040 0.000 2.347 100 K HA 0.229 4.549 4.320 -0.000 0.000 0.262 100 K C 0.705 177.255 176.600 -0.084 0.000 1.052 100 K CA -0.267 55.926 56.287 -0.158 0.000 0.946 100 K CB 0.960 33.355 32.500 -0.175 0.000 1.220 100 K HN 0.656 nan 8.250 nan 0.000 0.450 101 E N 1.219 121.380 120.200 -0.065 0.000 2.274 101 E HA -0.061 4.289 4.350 -0.000 0.000 0.194 101 E C -0.157 176.494 176.600 0.086 0.000 0.996 101 E CA 0.692 57.106 56.400 0.024 0.000 0.840 101 E CB 0.298 30.003 29.700 0.007 0.000 0.772 101 E HN 0.412 nan 8.360 nan 0.000 0.491 102 N N 1.281 119.981 118.700 0.001 0.000 2.703 102 N HA 0.168 4.908 4.740 -0.000 0.000 0.283 102 N C -2.650 172.851 175.510 -0.016 0.000 1.851 102 N CA -0.727 52.344 53.050 0.036 0.000 0.826 102 N CB 1.263 39.731 38.487 -0.031 0.000 1.239 102 N HN 0.097 nan 8.380 nan 0.000 0.495 103 P HA 0.331 nan 4.420 nan 0.000 0.277 103 P C -2.433 174.867 177.300 -0.000 0.000 1.271 103 P CA -1.093 61.971 63.100 -0.060 0.000 0.795 103 P CB 0.393 32.028 31.700 -0.109 0.000 1.101 104 P HA 0.243 nan 4.420 nan 0.000 0.262 104 P C -0.436 176.871 177.300 0.011 0.000 1.647 104 P CA 0.769 63.870 63.100 0.002 0.000 0.865 104 P CB -0.675 31.023 31.700 -0.004 0.000 1.834 105 I N 1.504 122.103 120.570 0.049 0.000 2.410 105 I HA 0.258 4.428 4.170 -0.000 0.000 0.286 105 I C -2.138 174.063 176.117 0.140 0.000 1.009 105 I CA -2.731 58.603 61.300 0.057 0.000 1.111 105 I CB 2.216 40.179 38.000 -0.061 0.000 1.262 105 I HN -0.187 nan 8.210 nan 0.000 0.443 106 P HA 0.229 nan 4.420 nan 0.000 0.263 106 P C 0.057 177.369 177.300 0.019 0.000 1.276 106 P CA 0.182 63.293 63.100 0.018 0.000 0.986 106 P CB 0.296 32.001 31.700 0.008 0.000 1.105 107 G N 1.796 110.553 108.800 -0.072 0.000 2.321 107 G HA2 0.238 4.198 3.960 -0.000 0.000 0.296 107 G HA3 0.238 4.198 3.960 -0.000 0.000 0.296 107 G C -2.029 172.516 174.900 -0.593 0.000 1.287 107 G CA -0.713 44.297 45.100 -0.151 0.000 0.846 107 G HN 0.389 nan 8.290 nan 0.000 0.508 108 H N -0.208 118.788 119.070 -0.123 0.000 2.587 108 H HA 0.698 5.254 4.556 -0.000 0.000 0.325 108 H C -0.753 174.474 175.328 -0.168 0.000 1.012 108 H CA -0.329 55.547 56.048 -0.288 0.000 1.213 108 H CB 1.359 31.043 29.762 -0.131 0.000 1.431 108 H HN 0.720 nan 8.280 nan 0.000 0.492 109 Y N -0.744 119.592 120.300 0.060 0.000 2.677 109 Y HA 0.283 4.833 4.550 -0.000 0.000 0.334 109 Y C -0.473 175.435 175.900 0.014 0.000 1.196 109 Y CA -1.344 56.774 58.100 0.030 0.000 1.059 109 Y CB 0.472 38.934 38.460 0.004 0.000 1.315 109 Y HN 0.277 nan 8.280 nan 0.000 0.455 110 D N 0.557 121.097 120.400 0.233 0.000 2.271 110 D HA 0.406 5.045 4.640 -0.000 0.000 0.206 110 D C 0.636 177.050 176.300 0.189 0.000 0.967 110 D CA 1.735 55.822 54.000 0.145 0.000 0.867 110 D CB 0.671 41.520 40.800 0.082 0.000 0.960 110 D HN 0.997 nan 8.370 nan 0.000 0.509 111 G N -0.662 108.273 108.800 0.226 0.000 2.340 111 G HA2 0.434 4.393 3.960 -0.000 0.000 0.298 111 G HA3 0.434 4.393 3.960 -0.000 0.000 0.298 111 G C -1.548 173.328 174.900 -0.040 0.000 1.498 111 G CA -0.307 44.851 45.100 0.097 0.000 0.847 111 G HN 0.211 nan 8.290 nan 0.000 0.594 112 V N -1.918 117.939 119.914 -0.096 0.000 3.078 112 V HA 1.087 5.207 4.120 -0.000 0.000 0.311 112 V C 0.385 176.445 176.094 -0.057 0.000 1.138 112 V CA 0.307 62.536 62.300 -0.118 0.000 1.007 112 V CB 1.412 33.108 31.823 -0.212 0.000 1.045 112 V HN 2.665 nan 8.190 nan 0.000 0.432 113 G N 1.825 110.604 108.800 -0.035 0.000 2.335 113 G HA2 0.665 4.625 3.960 -0.000 0.000 0.291 113 G HA3 0.665 4.625 3.960 -0.000 0.000 0.291 113 G C -1.722 173.182 174.900 0.005 0.000 1.261 113 G CA 0.021 45.120 45.100 -0.001 0.000 0.871 113 G HN 2.074 nan 8.290 nan 0.000 0.491 114 I N -2.785 117.798 120.570 0.021 0.000 3.095 114 I HA 0.943 5.113 4.170 -0.000 0.000 0.310 114 I C -0.949 175.181 176.117 0.021 0.000 1.196 114 I CA -1.196 60.114 61.300 0.017 0.000 0.985 114 I CB 2.569 40.579 38.000 0.018 0.000 1.250 114 I HN 0.750 nan 8.210 nan 0.000 0.446 115 E N 3.672 123.882 120.200 0.017 0.000 2.290 115 E HA 0.733 5.083 4.350 -0.000 0.000 0.274 115 E C -1.644 174.965 176.600 0.015 0.000 0.889 115 E CA -0.827 55.584 56.400 0.018 0.000 0.760 115 E CB 2.407 32.118 29.700 0.017 0.000 1.206 115 E HN 0.810 nan 8.360 nan 0.000 0.419 116 I N 0.304 120.884 120.570 0.016 0.000 2.785 116 I HA 0.743 4.913 4.170 -0.000 0.000 0.302 116 I C -1.366 174.761 176.117 0.016 0.000 1.069 116 I CA -1.042 60.266 61.300 0.014 0.000 1.045 116 I CB 2.166 40.172 38.000 0.010 0.000 1.236 116 I HN 0.215 nan 8.210 nan 0.000 0.429 117 V N 4.261 124.184 119.914 0.016 0.000 2.531 117 V HA 0.635 4.755 4.120 -0.000 0.000 0.301 117 V C -0.464 175.640 176.094 0.017 0.000 1.034 117 V CA -0.533 61.778 62.300 0.019 0.000 0.865 117 V CB 1.767 33.601 31.823 0.018 0.000 0.995 117 V HN 0.692 nan 8.190 nan 0.000 0.424 118 R N 3.193 123.705 120.500 0.020 0.000 2.483 118 R HA 0.374 4.714 4.340 -0.000 0.000 0.303 118 R C -0.250 176.063 176.300 0.022 0.000 0.987 118 R CA -0.571 55.540 56.100 0.018 0.000 0.881 118 R CB 2.453 32.763 30.300 0.016 0.000 1.177 118 R HN 1.023 nan 8.270 nan 0.000 0.451 119 E N 1.610 121.822 120.200 0.020 0.000 2.373 119 E HA 0.115 4.465 4.350 -0.000 0.000 0.263 119 E C -0.365 176.249 176.600 0.023 0.000 1.073 119 E CA -0.684 55.730 56.400 0.023 0.000 0.894 119 E CB 0.763 30.474 29.700 0.019 0.000 1.008 119 E HN 0.159 nan 8.360 nan 0.000 0.420 120 N N 2.049 120.766 118.700 0.028 0.000 2.419 120 N HA 0.067 4.807 4.740 -0.000 0.000 0.264 120 N C -0.905 174.617 175.510 0.021 0.000 1.031 120 N CA -0.533 52.533 53.050 0.028 0.000 0.951 120 N CB 0.789 39.299 38.487 0.040 0.000 1.101 120 N HN 0.584 nan 8.380 nan 0.000 0.488 121 K N 0.000 120.409 120.400 0.015 0.000 2.780 121 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 121 K CA 0.000 56.294 56.287 0.011 0.000 0.838 121 K CB 0.000 32.505 32.500 0.008 0.000 1.064 121 K HN 0.000 nan 8.250 nan 0.000 0.543