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 1rrw_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 0.020 0.000 1.302 2 Q N 0.522 120.336 119.800 0.024 0.000 2.194 2 Q HA 0.173 4.513 4.340 -0.000 0.000 0.214 2 Q C -0.796 175.226 176.000 0.037 0.000 0.838 2 Q CA -0.229 55.591 55.803 0.027 0.000 0.972 2 Q CB 0.907 29.658 28.738 0.023 0.000 1.131 2 Q HN 0.550 nan 8.270 nan 0.000 0.498 3 D N 1.919 122.342 120.400 0.039 0.000 2.341 3 D HA 0.167 4.807 4.640 -0.000 0.000 0.245 3 D C 0.199 176.536 176.300 0.062 0.000 1.106 3 D CA 0.622 54.651 54.000 0.049 0.000 0.905 3 D CB 1.187 42.010 40.800 0.038 0.000 1.202 3 D HN 0.088 nan 8.370 nan 0.000 0.426 4 T N -1.642 112.966 114.554 0.090 0.000 2.868 4 T HA 0.697 5.047 4.350 -0.000 0.000 0.306 4 T C -0.527 174.258 174.700 0.141 0.000 1.224 4 T CA -0.867 61.303 62.100 0.117 0.000 1.012 4 T CB 0.792 69.749 68.868 0.148 0.000 1.221 4 T HN 0.233 nan 8.240 nan 0.000 0.499 5 I N 2.338 122.980 120.570 0.120 0.000 2.569 5 I HA 0.739 4.909 4.170 -0.000 0.000 0.296 5 I C -1.121 175.072 176.117 0.128 0.000 1.028 5 I CA -1.212 60.115 61.300 0.046 0.000 1.082 5 I CB 1.762 39.770 38.000 0.012 0.000 1.264 5 I HN 0.827 nan 8.210 nan 0.000 0.429 6 F N 5.163 125.138 119.950 0.040 0.000 2.626 6 F HA 0.823 5.349 4.527 -0.000 0.000 0.311 6 F C -2.051 173.739 175.800 -0.017 0.000 1.088 6 F CA -1.259 56.751 58.000 0.016 0.000 0.949 6 F CB 1.135 40.138 39.000 0.005 0.000 1.322 6 F HN 0.076 nan 8.300 nan 0.000 0.461 7 L N 3.086 124.467 121.223 0.264 0.000 2.406 7 L HA 0.552 4.892 4.340 -0.000 0.000 0.272 7 L C -0.721 176.280 176.870 0.218 0.000 0.980 7 L CA -0.385 54.555 54.840 0.167 0.000 0.831 7 L CB 2.200 44.352 42.059 0.156 0.000 1.253 7 L HN 0.653 nan 8.230 nan 0.000 0.406 8 K N 1.522 122.036 120.400 0.191 0.000 2.328 8 K HA 0.675 4.995 4.320 -0.000 0.000 0.246 8 K C 0.627 177.267 176.600 0.066 0.000 0.955 8 K CA -0.577 55.781 56.287 0.118 0.000 0.817 8 K CB 2.042 34.593 32.500 0.085 0.000 1.208 8 K HN 0.683 nan 8.250 nan 0.000 0.432 9 G N 1.866 110.693 108.800 0.046 0.000 2.258 9 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.274 9 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.274 9 G C 0.125 175.024 174.900 -0.001 0.000 1.021 9 G CA 0.347 45.459 45.100 0.020 0.000 0.798 9 G HN 0.489 nan 8.290 nan 0.000 0.507 10 M N -0.452 119.162 119.600 0.023 0.000 2.252 10 M HA 0.303 4.783 4.480 -0.000 0.000 0.348 10 M C 0.916 177.065 176.300 -0.251 0.000 1.334 10 M CA 0.818 56.081 55.300 -0.062 0.000 1.071 10 M CB 0.449 33.123 32.600 0.123 0.000 1.763 10 M HN 0.271 nan 8.290 nan 0.000 0.452 11 R N 3.088 123.277 120.500 -0.519 0.000 2.532 11 R HA 0.629 4.969 4.340 -0.000 0.000 0.297 11 R C -1.699 174.233 176.300 -0.613 0.000 0.984 11 R CA -0.402 55.463 56.100 -0.392 0.000 0.884 11 R CB 1.613 31.837 30.300 -0.127 0.000 1.182 11 R HN 0.431 nan 8.270 nan 0.000 0.442 12 F N 1.064 121.130 119.950 0.192 0.000 2.576 12 F HA 0.354 4.881 4.527 -0.000 0.000 0.313 12 F C -0.624 175.346 175.800 0.283 0.000 1.078 12 F CA -1.082 57.042 58.000 0.207 0.000 0.921 12 F CB 1.321 40.402 39.000 0.134 0.000 1.232 12 F HN 0.350 nan 8.300 nan 0.000 0.459 13 Y N 1.296 121.788 120.300 0.321 0.000 2.367 13 Y HA 0.667 5.217 4.550 -0.000 0.000 0.342 13 Y C 0.116 176.134 175.900 0.197 0.000 0.979 13 Y CA -0.332 57.888 58.100 0.199 0.000 1.161 13 Y CB 0.777 39.286 38.460 0.082 0.000 1.155 13 Y HN 0.699 nan 8.280 nan 0.000 0.503 14 G N 3.102 111.905 108.800 0.006 0.000 3.042 14 G HA2 0.321 4.280 3.960 -0.000 0.000 0.278 14 G HA3 0.321 4.280 3.960 -0.000 0.000 0.278 14 G C -1.625 173.049 174.900 -0.377 0.000 1.371 14 G CA -0.656 44.426 45.100 -0.030 0.000 1.009 14 G HN 0.537 nan 8.290 nan 0.000 0.523 15 Y N -0.016 120.093 120.300 -0.318 0.000 2.719 15 Y HA 0.311 4.861 4.550 -0.000 0.000 0.251 15 Y C 0.824 176.604 175.900 -0.200 0.000 1.159 15 Y CA -0.845 57.146 58.100 -0.182 0.000 1.166 15 Y CB -0.147 38.236 38.460 -0.127 0.000 1.219 15 Y HN 0.324 nan 8.280 nan 0.000 0.551 16 H N 0.487 119.692 119.070 0.224 0.000 2.679 16 H HA 0.647 5.202 4.556 -0.000 0.000 0.369 16 H C 0.684 176.155 175.328 0.239 0.000 1.178 16 H CA 0.483 56.621 56.048 0.150 0.000 1.419 16 H CB 1.383 31.111 29.762 -0.056 0.000 1.458 16 H HN 0.423 nan 8.280 nan 0.000 0.605 17 G N -1.147 107.806 108.800 0.254 0.000 2.322 17 G HA2 0.242 4.202 3.960 -0.000 0.000 0.289 17 G HA3 0.242 4.202 3.960 -0.000 0.000 0.289 17 G C 0.253 175.216 174.900 0.104 0.000 1.687 17 G CA -0.171 45.033 45.100 0.172 0.000 0.944 17 G HN 0.655 nan 8.290 nan 0.000 0.718 18 A N 0.462 123.326 122.820 0.074 0.000 2.015 18 A HA 0.396 4.716 4.320 -0.000 0.000 0.219 18 A C 1.326 178.932 177.584 0.036 0.000 1.163 18 A CA 1.761 53.825 52.037 0.045 0.000 0.646 18 A CB -0.178 18.841 19.000 0.031 0.000 0.806 18 A HN 1.794 nan 8.150 nan 0.000 0.448 19 L N -0.086 121.160 121.223 0.038 0.000 2.292 19 L HA 0.398 4.738 4.340 -0.000 0.000 0.284 19 L C 1.175 178.067 176.870 0.037 0.000 1.065 19 L CA 0.352 55.210 54.840 0.030 0.000 0.806 19 L CB 0.962 43.035 42.059 0.023 0.000 1.175 19 L HN 0.187 nan 8.230 nan 0.000 0.431 20 S N 3.612 119.331 115.700 0.031 0.000 2.368 20 S HA -0.283 4.187 4.470 -0.000 0.000 0.226 20 S C 1.898 176.524 174.600 0.043 0.000 1.044 20 S CA 1.738 59.959 58.200 0.034 0.000 1.062 20 S CB -0.727 62.489 63.200 0.025 0.000 0.931 20 S HN 0.900 nan 8.310 nan 0.000 0.440 21 A N 1.340 124.183 122.820 0.037 0.000 1.917 21 A HA -0.228 4.092 4.320 -0.000 0.000 0.219 21 A C 2.080 179.695 177.584 0.052 0.000 1.182 21 A CA 1.841 53.903 52.037 0.041 0.000 0.633 21 A CB -0.712 18.306 19.000 0.030 0.000 0.819 21 A HN 0.577 nan 8.150 nan 0.000 0.448 22 E N -0.132 120.095 120.200 0.045 0.000 2.021 22 E HA -0.228 4.122 4.350 -0.000 0.000 0.200 22 E C 1.777 178.427 176.600 0.083 0.000 1.015 22 E CA 1.411 57.836 56.400 0.042 0.000 0.824 22 E CB -0.227 29.499 29.700 0.043 0.000 0.762 22 E HN 0.630 nan 8.360 nan 0.000 0.454 23 N N 0.696 119.461 118.700 0.109 0.000 2.258 23 N HA -0.215 4.525 4.740 -0.000 0.000 0.187 23 N C 1.633 177.290 175.510 0.246 0.000 1.012 23 N CA 0.977 54.128 53.050 0.168 0.000 0.870 23 N CB -0.266 38.282 38.487 0.103 0.000 0.977 23 N HN 0.356 nan 8.380 nan 0.000 0.434 24 E N 0.580 120.882 120.200 0.171 0.000 2.046 24 E HA 0.004 4.354 4.350 -0.000 0.000 0.190 24 E C 1.857 178.617 176.600 0.266 0.000 0.982 24 E CA 0.590 57.089 56.400 0.165 0.000 0.800 24 E CB 0.095 29.852 29.700 0.094 0.000 0.756 24 E HN 0.255 nan 8.360 nan 0.000 0.449 25 I N -0.147 120.550 120.570 0.211 0.000 2.585 25 I HA 0.129 4.299 4.170 -0.000 0.000 0.254 25 I C 1.256 177.461 176.117 0.148 0.000 1.129 25 I CA 0.614 62.034 61.300 0.199 0.000 1.455 25 I CB 0.161 38.223 38.000 0.104 0.000 1.111 25 I HN 0.355 nan 8.210 nan 0.000 0.433 26 G N 1.473 110.232 108.800 -0.068 0.000 2.698 26 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.225 26 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.225 26 G C -0.727 173.795 174.900 -0.630 0.000 1.345 26 G CA -0.022 44.714 45.100 -0.606 0.000 0.871 26 G HN 0.561 nan 8.290 nan 0.000 0.540 27 Q N -2.032 117.078 119.800 -1.151 0.000 2.900 27 Q HA 0.513 4.853 4.340 -0.000 0.000 0.297 27 Q C -1.402 174.077 176.000 -0.869 0.000 0.889 27 Q CA -1.207 54.071 55.803 -0.874 0.000 0.777 27 Q CB 0.627 29.032 28.738 -0.556 0.000 1.518 27 Q HN 0.958 nan 8.270 nan 0.000 0.430 28 I N 1.858 122.183 120.570 -0.408 0.000 2.441 28 I HA 0.321 4.491 4.170 -0.000 0.000 0.287 28 I C -0.587 175.386 176.117 -0.241 0.000 1.049 28 I CA -0.028 61.196 61.300 -0.127 0.000 1.381 28 I CB -0.090 37.930 38.000 0.034 0.000 1.409 28 I HN 0.521 nan 8.210 nan 0.000 0.523 29 F N 5.824 125.794 119.950 0.033 0.000 2.426 29 F HA 0.381 4.908 4.527 -0.000 0.000 0.348 29 F C 0.535 176.393 175.800 0.095 0.000 1.124 29 F CA -0.697 57.347 58.000 0.074 0.000 1.008 29 F CB 1.326 40.404 39.000 0.129 0.000 1.139 29 F HN 0.307 nan 8.300 nan 0.000 0.452 30 K N 3.509 124.032 120.400 0.205 0.000 2.159 30 K HA 0.763 5.083 4.320 -0.000 0.000 0.266 30 K C -1.614 175.083 176.600 0.162 0.000 0.975 30 K CA -0.430 55.934 56.287 0.129 0.000 0.865 30 K CB 1.469 34.006 32.500 0.063 0.000 1.087 30 K HN 0.531 nan 8.250 nan 0.000 0.446 31 V N 3.578 123.586 119.914 0.156 0.000 2.638 31 V HA 0.271 4.391 4.120 -0.000 0.000 0.306 31 V C -1.181 174.993 176.094 0.132 0.000 1.052 31 V CA -1.003 61.396 62.300 0.165 0.000 0.885 31 V CB 2.030 34.002 31.823 0.248 0.000 0.999 31 V HN 0.821 nan 8.190 nan 0.000 0.424 32 D N 3.017 123.478 120.400 0.102 0.000 2.391 32 D HA 0.577 5.216 4.640 -0.000 0.000 0.245 32 D C -0.901 175.457 176.300 0.096 0.000 1.069 32 D CA -0.142 53.914 54.000 0.092 0.000 0.831 32 D CB 2.621 43.454 40.800 0.055 0.000 1.204 32 D HN 0.238 nan 8.370 nan 0.000 0.503 33 V N 2.292 122.279 119.914 0.122 0.000 2.487 33 V HA 0.413 4.533 4.120 -0.000 0.000 0.298 33 V C -0.199 175.976 176.094 0.135 0.000 1.028 33 V CA -0.344 62.023 62.300 0.112 0.000 0.860 33 V CB 2.118 34.009 31.823 0.113 0.000 0.991 33 V HN 0.520 nan 8.190 nan 0.000 0.427 34 T N 6.793 121.413 114.554 0.109 0.000 2.809 34 T HA 0.637 4.987 4.350 -0.000 0.000 0.284 34 T C -0.550 174.206 174.700 0.093 0.000 0.992 34 T CA -0.350 61.827 62.100 0.127 0.000 0.957 34 T CB 0.922 69.847 68.868 0.095 0.000 0.942 34 T HN 0.334 nan 8.240 nan 0.000 0.439 35 L N 2.737 124.016 121.223 0.095 0.000 2.317 35 L HA 0.561 4.901 4.340 -0.000 0.000 0.281 35 L C 0.364 177.270 176.870 0.061 0.000 1.024 35 L CA -1.061 53.817 54.840 0.063 0.000 0.810 35 L CB 1.676 43.758 42.059 0.038 0.000 1.240 35 L HN 0.429 nan 8.230 nan 0.000 0.427 36 K N 2.996 123.426 120.400 0.050 0.000 2.276 36 K HA 0.577 4.897 4.320 -0.000 0.000 0.285 36 K C -1.398 175.225 176.600 0.038 0.000 1.062 36 K CA -0.291 56.023 56.287 0.045 0.000 0.918 36 K CB 0.862 33.385 32.500 0.038 0.000 1.055 36 K HN 0.434 nan 8.250 nan 0.000 0.477 37 V N 3.248 123.184 119.914 0.035 0.000 2.891 37 V HA 0.077 4.197 4.120 -0.000 0.000 0.304 37 V C -0.992 175.116 176.094 0.024 0.000 1.171 37 V CA -1.165 61.151 62.300 0.026 0.000 0.943 37 V CB 1.891 33.722 31.823 0.014 0.000 1.037 37 V HN 0.812 nan 8.190 nan 0.000 0.427 38 D N 3.652 124.065 120.400 0.021 0.000 2.336 38 D HA 0.298 4.938 4.640 -0.000 0.000 0.249 38 D C 0.435 176.743 176.300 0.013 0.000 1.213 38 D CA -0.000 54.011 54.000 0.018 0.000 0.870 38 D CB 1.311 42.122 40.800 0.017 0.000 1.076 38 D HN 0.525 nan 8.370 nan 0.000 0.483 39 L N 2.715 123.946 121.223 0.013 0.000 2.741 39 L HA 0.070 4.409 4.340 -0.000 0.000 0.237 39 L C 2.025 178.899 176.870 0.006 0.000 1.178 39 L CA -0.265 54.579 54.840 0.007 0.000 0.973 39 L CB -0.077 41.987 42.059 0.008 0.000 1.255 39 L HN 0.222 nan 8.230 nan 0.000 0.498 40 S N -0.767 114.938 115.700 0.008 0.000 2.371 40 S HA -0.141 4.329 4.470 -0.000 0.000 0.224 40 S C 1.721 176.323 174.600 0.004 0.000 1.029 40 S CA 0.672 58.877 58.200 0.007 0.000 0.978 40 S CB -0.076 63.130 63.200 0.009 0.000 0.833 40 S HN 0.466 nan 8.310 nan 0.000 0.466 41 E N 1.742 121.944 120.200 0.004 0.000 2.017 41 E HA -0.119 4.231 4.350 -0.000 0.000 0.193 41 E C 2.379 178.978 176.600 -0.002 0.000 0.997 41 E CA 1.082 57.484 56.400 0.002 0.000 0.804 41 E CB -0.367 29.335 29.700 0.003 0.000 0.757 41 E HN 0.578 nan 8.360 nan 0.000 0.448 42 A N 0.646 123.463 122.820 -0.005 0.000 1.940 42 A HA -0.144 4.176 4.320 -0.000 0.000 0.219 42 A C 2.324 179.902 177.584 -0.010 0.000 1.176 42 A CA 1.881 53.911 52.037 -0.012 0.000 0.631 42 A CB -0.961 18.027 19.000 -0.021 0.000 0.814 42 A HN 0.423 nan 8.150 nan 0.000 0.446 43 G N -0.900 107.897 108.800 -0.005 0.000 2.421 43 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.217 43 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.217 43 G C 1.684 176.583 174.900 -0.001 0.000 1.143 43 G CA 0.890 45.989 45.100 -0.002 0.000 0.784 43 G HN 0.587 nan 8.290 nan 0.000 0.541 44 R N 0.442 120.942 120.500 -0.000 0.000 2.052 44 R HA -0.064 4.276 4.340 -0.000 0.000 0.226 44 R C 2.885 179.185 176.300 -0.001 0.000 1.145 44 R CA 2.139 58.239 56.100 0.000 0.000 0.952 44 R CB -0.814 29.487 30.300 0.001 0.000 0.847 44 R HN 0.384 nan 8.270 nan 0.000 0.431 45 T N -1.919 112.634 114.554 -0.002 0.000 2.701 45 T HA -0.135 4.215 4.350 -0.000 0.000 0.263 45 T C 0.881 175.578 174.700 -0.005 0.000 1.040 45 T CA 1.500 63.598 62.100 -0.003 0.000 1.147 45 T CB -0.281 68.585 68.868 -0.004 0.000 0.865 45 T HN 0.522 nan 8.240 nan 0.000 0.426 46 D N 0.122 120.517 120.400 -0.009 0.000 3.097 46 D HA -0.130 4.510 4.640 -0.000 0.000 0.209 46 D C -0.662 175.629 176.300 -0.014 0.000 1.054 46 D CA 0.368 54.361 54.000 -0.012 0.000 0.974 46 D CB -1.944 38.852 40.800 -0.008 0.000 1.073 46 D HN 0.483 nan 8.370 nan 0.000 0.437 47 N N 0.433 119.125 118.700 -0.014 0.000 2.457 47 N HA 0.243 4.983 4.740 -0.000 0.000 0.250 47 N C 1.292 176.791 175.510 -0.019 0.000 0.982 47 N CA 0.030 53.072 53.050 -0.013 0.000 0.941 47 N CB 1.610 40.092 38.487 -0.007 0.000 1.120 47 N HN 0.050 nan 8.380 nan 0.000 0.505 48 V N 5.019 124.920 119.914 -0.022 0.000 2.527 48 V HA -0.202 3.918 4.120 -0.000 0.000 0.255 48 V C 1.777 177.863 176.094 -0.013 0.000 1.081 48 V CA 1.466 63.748 62.300 -0.029 0.000 1.092 48 V CB -0.467 31.349 31.823 -0.012 0.000 0.673 48 V HN 0.676 nan 8.190 nan 0.000 0.470 49 I N 0.352 120.919 120.570 -0.004 0.000 3.334 49 I HA -0.022 4.148 4.170 -0.000 0.000 0.282 49 I C 1.189 177.308 176.117 0.004 0.000 1.313 49 I CA 1.169 62.471 61.300 0.003 0.000 1.396 49 I CB -0.409 37.592 38.000 0.001 0.000 1.054 49 I HN 0.333 nan 8.210 nan 0.000 0.495 50 D N -0.821 119.577 120.400 -0.005 0.000 2.395 50 D HA 0.164 4.804 4.640 -0.000 0.000 0.213 50 D C 0.658 176.953 176.300 -0.008 0.000 1.110 50 D CA 0.315 54.314 54.000 -0.003 0.000 0.835 50 D CB 0.532 41.329 40.800 -0.005 0.000 0.965 50 D HN 0.187 nan 8.370 nan 0.000 0.505 51 T N -1.122 113.420 114.554 -0.020 0.000 2.696 51 T HA 0.460 4.810 4.350 -0.000 0.000 0.291 51 T C -1.271 173.399 174.700 -0.050 0.000 1.095 51 T CA -0.543 61.534 62.100 -0.040 0.000 1.026 51 T CB 1.384 70.209 68.868 -0.071 0.000 1.390 51 T HN -0.335 nan 8.240 nan 0.000 0.513 52 V N 2.317 122.173 119.914 -0.098 0.000 2.439 52 V HA 0.359 4.479 4.120 -0.000 0.000 0.282 52 V C -0.085 175.888 176.094 -0.201 0.000 1.039 52 V CA -0.664 61.538 62.300 -0.163 0.000 0.913 52 V CB 0.785 32.447 31.823 -0.269 0.000 0.983 52 V HN 0.908 nan 8.190 nan 0.000 0.460 53 H N 3.835 122.744 119.070 -0.268 0.000 3.017 53 H HA 0.177 4.733 4.556 -0.000 0.000 0.276 53 H C 0.773 175.980 175.328 -0.202 0.000 1.062 53 H CA 0.011 55.895 56.048 -0.273 0.000 1.486 53 H CB 0.308 30.000 29.762 -0.117 0.000 1.507 53 H HN 0.691 nan 8.280 nan 0.000 0.508 54 Y N 1.820 121.979 120.300 -0.235 0.000 2.293 54 Y HA 0.029 4.579 4.550 -0.000 0.000 0.291 54 Y C 2.381 178.266 175.900 -0.025 0.000 1.137 54 Y CA 0.227 58.245 58.100 -0.138 0.000 1.202 54 Y CB -0.494 37.869 38.460 -0.161 0.000 0.990 54 Y HN 0.626 nan 8.280 nan 0.000 0.537 55 G N 0.808 109.701 108.800 0.155 0.000 2.469 55 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.219 55 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.219 55 G C 1.407 176.540 174.900 0.388 0.000 1.150 55 G CA 1.365 46.623 45.100 0.262 0.000 0.763 55 G HN 0.530 nan 8.290 nan 0.000 0.561 56 E N -0.390 120.091 120.200 0.469 0.000 2.106 56 E HA -0.061 4.289 4.350 -0.000 0.000 0.192 56 E C 2.755 179.516 176.600 0.269 0.000 0.984 56 E CA 0.834 57.440 56.400 0.343 0.000 0.806 56 E CB -0.052 29.850 29.700 0.336 0.000 0.750 56 E HN 0.317 nan 8.360 nan 0.000 0.458 57 V N 0.838 120.874 119.914 0.204 0.000 2.427 57 V HA -0.230 3.890 4.120 -0.000 0.000 0.248 57 V C 1.933 178.147 176.094 0.200 0.000 1.051 57 V CA 1.626 64.017 62.300 0.152 0.000 1.048 57 V CB -0.453 31.412 31.823 0.071 0.000 0.666 57 V HN 0.278 nan 8.190 nan 0.000 0.456 58 F N 1.156 121.184 119.950 0.130 0.000 2.163 58 F HA -0.091 4.436 4.527 -0.000 0.000 0.297 58 F C 2.459 178.347 175.800 0.146 0.000 1.094 58 F CA 1.567 59.659 58.000 0.153 0.000 1.290 58 F CB -0.096 38.992 39.000 0.148 0.000 1.017 58 F HN 0.096 nan 8.300 nan 0.000 0.483 59 E N 0.499 120.827 120.200 0.213 0.000 2.110 59 E HA -0.183 4.167 4.350 -0.000 0.000 0.193 59 E C 2.076 178.639 176.600 -0.062 0.000 0.988 59 E CA 1.166 57.609 56.400 0.073 0.000 0.804 59 E CB -0.390 29.416 29.700 0.177 0.000 0.745 59 E HN 0.534 nan 8.360 nan 0.000 0.458 60 E N 0.545 120.745 120.200 -0.000 0.000 2.106 60 E HA -0.099 4.251 4.350 -0.000 0.000 0.192 60 E C 2.356 178.874 176.600 -0.138 0.000 0.984 60 E CA 0.514 56.897 56.400 -0.029 0.000 0.806 60 E CB -0.221 29.516 29.700 0.062 0.000 0.750 60 E HN 0.099 nan 8.360 nan 0.000 0.458 61 V N 1.689 121.493 119.914 -0.183 0.000 2.307 61 V HA -0.247 3.873 4.120 -0.000 0.000 0.245 61 V C 2.562 178.289 176.094 -0.611 0.000 1.045 61 V CA 2.008 64.136 62.300 -0.287 0.000 1.024 61 V CB -0.472 31.262 31.823 -0.148 0.000 0.651 61 V HN 0.244 nan 8.190 nan 0.000 0.449 62 K N 1.279 121.211 120.400 -0.779 0.000 2.032 62 K HA -0.246 4.074 4.320 -0.000 0.000 0.209 62 K C 2.355 178.616 176.600 -0.565 0.000 1.048 62 K CA 2.203 57.898 56.287 -0.987 0.000 0.927 62 K CB -0.485 31.637 32.500 -0.629 0.000 0.712 62 K HN 0.542 nan 8.250 nan 0.000 0.441 63 S N 0.423 115.926 115.700 -0.329 0.000 2.383 63 S HA -0.164 4.306 4.470 -0.000 0.000 0.229 63 S C 1.990 176.470 174.600 -0.199 0.000 1.030 63 S CA 1.478 59.562 58.200 -0.193 0.000 1.002 63 S CB -0.531 62.599 63.200 -0.117 0.000 0.829 63 S HN 0.439 nan 8.310 nan 0.000 0.467 64 I N 0.312 120.726 120.570 -0.261 0.000 2.480 64 I HA -0.010 4.159 4.170 -0.000 0.000 0.251 64 I C 2.485 178.424 176.117 -0.297 0.000 1.124 64 I CA 0.729 61.884 61.300 -0.242 0.000 1.444 64 I CB -0.266 37.586 38.000 -0.248 0.000 1.098 64 I HN 0.283 nan 8.210 nan 0.000 0.428 65 M N 0.125 119.450 119.600 -0.458 0.000 2.254 65 M HA -0.096 4.384 4.480 -0.000 0.000 0.265 65 M C 1.378 177.575 176.300 -0.171 0.000 1.066 65 M CA 1.552 56.571 55.300 -0.468 0.000 1.123 65 M CB -0.883 31.191 32.600 -0.876 0.000 1.388 65 M HN 0.191 nan 8.290 nan 0.000 0.425 66 E N -0.332 119.751 120.200 -0.196 0.000 2.437 66 E HA 0.260 4.610 4.350 -0.000 0.000 0.195 66 E C 0.994 177.609 176.600 0.025 0.000 1.029 66 E CA -0.382 56.015 56.400 -0.005 0.000 0.948 66 E CB 0.362 30.069 29.700 0.011 0.000 1.082 66 E HN 0.394 nan 8.360 nan 0.000 0.456 67 G N 1.375 110.190 108.800 0.024 0.000 2.945 67 G HA2 0.085 4.045 3.960 -0.000 0.000 0.156 67 G HA3 0.085 4.045 3.960 -0.000 0.000 0.156 67 G C -0.350 174.591 174.900 0.068 0.000 1.375 67 G CA -0.613 44.505 45.100 0.029 0.000 1.039 67 G HN 0.115 nan 8.290 nan 0.000 0.586 68 K N 0.312 120.747 120.400 0.059 0.000 2.472 68 K HA 0.395 4.714 4.320 -0.000 0.000 0.280 68 K C 0.151 176.829 176.600 0.130 0.000 1.028 68 K CA -0.011 56.311 56.287 0.059 0.000 1.045 68 K CB 0.466 32.994 32.500 0.047 0.000 0.902 68 K HN 0.395 nan 8.250 nan 0.000 0.478 69 A N 4.526 127.374 122.820 0.047 0.000 2.491 69 A HA 0.292 4.612 4.320 -0.000 0.000 0.261 69 A C 0.215 177.909 177.584 0.184 0.000 1.101 69 A CA -0.438 51.632 52.037 0.055 0.000 0.772 69 A CB -0.140 18.835 19.000 -0.040 0.000 1.043 69 A HN 0.672 nan 8.150 nan 0.000 0.501 70 V N 1.268 121.393 119.914 0.352 0.000 3.234 70 V HA 0.504 4.624 4.120 -0.000 0.000 0.317 70 V C 0.804 176.991 176.094 0.155 0.000 1.147 70 V CA -0.884 61.528 62.300 0.187 0.000 1.037 70 V CB 1.205 33.157 31.823 0.215 0.000 1.148 70 V HN 0.758 nan 8.190 nan 0.000 0.455 71 N N 0.002 118.745 118.700 0.071 0.000 2.176 71 N HA 0.214 4.954 4.740 -0.000 0.000 0.187 71 N C 0.461 176.024 175.510 0.089 0.000 1.043 71 N CA 0.872 53.963 53.050 0.068 0.000 0.851 71 N CB -0.300 38.195 38.487 0.014 0.000 1.018 71 N HN 0.570 nan 8.380 nan 0.000 0.436 72 L N 1.482 122.744 121.223 0.066 0.000 2.379 72 L HA 0.296 4.636 4.340 -0.000 0.000 0.269 72 L C 1.603 178.515 176.870 0.070 0.000 1.084 72 L CA -0.389 54.495 54.840 0.072 0.000 0.802 72 L CB 1.410 43.502 42.059 0.055 0.000 1.175 72 L HN 0.014 nan 8.230 nan 0.000 0.448 73 L N 0.707 121.969 121.223 0.065 0.000 2.217 73 L HA -0.108 4.232 4.340 -0.000 0.000 0.211 73 L C 1.957 178.832 176.870 0.009 0.000 1.107 73 L CA 0.804 55.666 54.840 0.035 0.000 0.783 73 L CB -0.155 41.953 42.059 0.082 0.000 0.919 73 L HN 0.716 nan 8.230 nan 0.000 0.442 74 E N -0.791 119.430 120.200 0.034 0.000 2.153 74 E HA -0.248 4.102 4.350 -0.000 0.000 0.194 74 E C 1.969 178.593 176.600 0.040 0.000 0.988 74 E CA 1.017 57.436 56.400 0.031 0.000 0.811 74 E CB -0.111 29.613 29.700 0.040 0.000 0.746 74 E HN 0.409 nan 8.360 nan 0.000 0.466 75 H N -0.244 118.797 119.070 -0.049 0.000 2.403 75 H HA 0.128 4.683 4.556 -0.000 0.000 0.298 75 H C 1.751 177.019 175.328 -0.100 0.000 1.059 75 H CA 1.029 57.041 56.048 -0.061 0.000 1.363 75 H CB -0.055 29.675 29.762 -0.054 0.000 1.410 75 H HN 0.087 nan 8.280 nan 0.000 0.528 76 L N -0.441 120.690 121.223 -0.154 0.000 2.131 76 L HA -0.127 4.213 4.340 -0.000 0.000 0.210 76 L C 2.488 179.221 176.870 -0.228 0.000 1.092 76 L CA 1.111 55.781 54.840 -0.284 0.000 0.759 76 L CB -0.426 41.420 42.059 -0.355 0.000 0.903 76 L HN 0.426 nan 8.230 nan 0.000 0.435 77 A N -0.864 121.871 122.820 -0.141 0.000 1.975 77 A HA -0.156 4.164 4.320 -0.000 0.000 0.215 77 A C 2.104 179.631 177.584 -0.095 0.000 1.170 77 A CA 1.042 53.022 52.037 -0.094 0.000 0.656 77 A CB -0.179 18.795 19.000 -0.043 0.000 0.821 77 A HN 0.304 nan 8.150 nan 0.000 0.449 78 E N 0.345 120.477 120.200 -0.114 0.000 2.107 78 E HA -0.084 4.265 4.350 -0.000 0.000 0.191 78 E C 2.123 178.639 176.600 -0.139 0.000 0.982 78 E CA 1.110 57.451 56.400 -0.100 0.000 0.809 78 E CB -0.150 29.505 29.700 -0.076 0.000 0.756 78 E HN 0.565 nan 8.360 nan 0.000 0.459 79 R N -0.303 120.057 120.500 -0.234 0.000 2.115 79 R HA 0.028 4.368 4.340 -0.000 0.000 0.226 79 R C 2.309 178.522 176.300 -0.146 0.000 1.100 79 R CA 1.184 57.150 56.100 -0.224 0.000 0.980 79 R CB -0.185 29.917 30.300 -0.331 0.000 0.875 79 R HN 0.274 nan 8.270 nan 0.000 0.445 80 I N 0.412 120.900 120.570 -0.136 0.000 2.193 80 I HA -0.216 3.954 4.170 -0.000 0.000 0.240 80 I C 2.609 178.701 176.117 -0.042 0.000 1.084 80 I CA 1.094 62.340 61.300 -0.090 0.000 1.365 80 I CB -0.463 37.486 38.000 -0.085 0.000 1.064 80 I HN 0.156 nan 8.210 nan 0.000 0.410 81 A N 1.249 124.047 122.820 -0.037 0.000 1.859 81 A HA -0.310 4.010 4.320 -0.000 0.000 0.217 81 A C 2.166 179.747 177.584 -0.005 0.000 1.198 81 A CA 2.376 54.408 52.037 -0.009 0.000 0.629 81 A CB -1.159 17.834 19.000 -0.012 0.000 0.830 81 A HN 0.557 nan 8.150 nan 0.000 0.446 82 N N -0.220 118.464 118.700 -0.027 0.000 2.348 82 N HA -0.213 4.527 4.740 -0.000 0.000 0.185 82 N C 1.823 177.321 175.510 -0.020 0.000 1.019 82 N CA 1.650 54.686 53.050 -0.024 0.000 0.880 82 N CB -0.198 38.266 38.487 -0.039 0.000 0.965 82 N HN 0.546 nan 8.380 nan 0.000 0.437 83 R N 0.221 120.707 120.500 -0.024 0.000 2.173 83 R HA 0.212 4.552 4.340 -0.000 0.000 0.208 83 R C 2.070 178.389 176.300 0.030 0.000 1.035 83 R CA 0.506 56.596 56.100 -0.017 0.000 1.004 83 R CB -0.139 30.140 30.300 -0.036 0.000 0.917 83 R HN 0.215 nan 8.270 nan 0.000 0.462 84 I N 0.526 121.142 120.570 0.076 0.000 2.703 84 I HA -0.069 4.101 4.170 -0.000 0.000 0.259 84 I C 1.159 177.396 176.117 0.199 0.000 1.151 84 I CA 0.438 61.857 61.300 0.198 0.000 1.470 84 I CB -0.114 37.980 38.000 0.157 0.000 1.112 84 I HN 0.184 nan 8.210 nan 0.000 0.437 85 N N 0.334 119.092 118.700 0.096 0.000 2.331 85 N HA -0.085 4.655 4.740 -0.000 0.000 0.180 85 N C 1.905 177.435 175.510 0.035 0.000 1.019 85 N CA 1.046 54.140 53.050 0.073 0.000 0.881 85 N CB -0.020 38.490 38.487 0.040 0.000 0.972 85 N HN 0.205 nan 8.380 nan 0.000 0.435 86 S N 0.919 116.617 115.700 -0.003 0.000 2.336 86 S HA -0.044 4.426 4.470 -0.000 0.000 0.216 86 S C 1.563 176.092 174.600 -0.119 0.000 1.032 86 S CA 0.730 58.901 58.200 -0.049 0.000 0.973 86 S CB -0.220 62.946 63.200 -0.055 0.000 0.888 86 S HN 0.441 nan 8.310 nan 0.000 0.455 87 Q N -0.099 119.565 119.800 -0.226 0.000 2.482 87 Q HA 0.074 4.414 4.340 -0.000 0.000 0.209 87 Q C -0.886 174.612 176.000 -0.837 0.000 0.961 87 Q CA 0.597 56.088 55.803 -0.520 0.000 0.945 87 Q CB -0.053 28.290 28.738 -0.657 0.000 1.012 87 Q HN 0.546 nan 8.270 nan 0.000 0.515 88 Y N -0.539 119.764 120.300 0.005 0.000 2.361 88 Y HA 0.219 4.769 4.550 -0.000 0.000 0.328 88 Y C 0.467 176.372 175.900 0.008 0.000 1.044 88 Y CA -1.231 56.874 58.100 0.009 0.000 1.085 88 Y CB 0.895 39.366 38.460 0.018 0.000 1.194 88 Y HN -0.097 nan 8.280 nan 0.000 0.438 89 N N 1.685 120.460 118.700 0.124 0.000 2.415 89 N HA -0.024 4.716 4.740 -0.000 0.000 0.176 89 N C 1.246 176.804 175.510 0.079 0.000 1.042 89 N CA 0.424 53.518 53.050 0.075 0.000 0.902 89 N CB 0.307 38.818 38.487 0.040 0.000 0.986 89 N HN 0.690 nan 8.380 nan 0.000 0.447 90 R N 0.239 120.799 120.500 0.100 0.000 2.235 90 R HA 0.084 4.424 4.340 -0.000 0.000 0.213 90 R C 0.200 176.537 176.300 0.061 0.000 1.059 90 R CA 0.187 56.328 56.100 0.068 0.000 0.997 90 R CB 0.282 30.617 30.300 0.059 0.000 0.884 90 R HN -0.021 nan 8.270 nan 0.000 0.462 91 V N 2.302 122.268 119.914 0.087 0.000 2.387 91 V HA 0.027 4.147 4.120 -0.000 0.000 0.260 91 V C 1.179 177.309 176.094 0.061 0.000 1.054 91 V CA 0.272 62.614 62.300 0.070 0.000 0.967 91 V CB 1.121 33.001 31.823 0.095 0.000 1.036 91 V HN 0.257 nan 8.190 nan 0.000 0.481 92 M N 2.691 122.318 119.600 0.045 0.000 2.447 92 M HA 0.211 4.691 4.480 -0.000 0.000 0.264 92 M C 0.691 177.013 176.300 0.035 0.000 1.095 92 M CA 1.053 56.376 55.300 0.037 0.000 1.125 92 M CB 0.247 32.865 32.600 0.031 0.000 1.389 92 M HN 0.720 nan 8.290 nan 0.000 0.459 93 E N -0.253 119.970 120.200 0.039 0.000 2.400 93 E HA 0.236 4.585 4.350 -0.000 0.000 0.285 93 E C -1.551 175.073 176.600 0.040 0.000 1.005 93 E CA -0.385 56.037 56.400 0.035 0.000 0.816 93 E CB 1.857 31.575 29.700 0.029 0.000 1.220 93 E HN -0.119 nan 8.360 nan 0.000 0.426 94 T N 3.637 118.214 114.554 0.038 0.000 2.792 94 T HA 0.352 4.702 4.350 -0.000 0.000 0.280 94 T C -0.831 173.889 174.700 0.034 0.000 0.990 94 T CA -0.645 61.480 62.100 0.041 0.000 0.960 94 T CB 1.150 70.045 68.868 0.044 0.000 0.939 94 T HN 0.342 nan 8.240 nan 0.000 0.439 95 K N 3.274 123.697 120.400 0.039 0.000 2.307 95 K HA 0.632 4.952 4.320 -0.000 0.000 0.263 95 K C -1.406 175.216 176.600 0.037 0.000 0.973 95 K CA -0.607 55.700 56.287 0.033 0.000 0.846 95 K CB 0.900 33.420 32.500 0.033 0.000 1.100 95 K HN 0.352 nan 8.250 nan 0.000 0.438 96 V N 5.012 124.942 119.914 0.027 0.000 2.444 96 V HA 0.443 4.563 4.120 -0.000 0.000 0.294 96 V C -0.444 175.666 176.094 0.027 0.000 1.022 96 V CA -0.891 61.426 62.300 0.028 0.000 0.850 96 V CB 1.411 33.240 31.823 0.011 0.000 0.992 96 V HN 0.764 nan 8.190 nan 0.000 0.426 97 R N 4.651 125.174 120.500 0.039 0.000 2.437 97 R HA 0.755 5.095 4.340 -0.000 0.000 0.310 97 R C -1.540 174.793 176.300 0.056 0.000 0.955 97 R CA -0.560 55.563 56.100 0.039 0.000 0.851 97 R CB 1.403 31.723 30.300 0.034 0.000 1.161 97 R HN 0.719 nan 8.270 nan 0.000 0.446 98 I N 2.523 123.128 120.570 0.058 0.000 2.509 98 I HA 0.334 4.504 4.170 -0.000 0.000 0.293 98 I C -0.461 175.710 176.117 0.091 0.000 1.020 98 I CA -0.596 60.760 61.300 0.094 0.000 1.088 98 I CB 2.617 40.673 38.000 0.095 0.000 1.267 98 I HN 0.521 nan 8.210 nan 0.000 0.430 99 T N 4.869 119.487 114.554 0.107 0.000 2.848 99 T HA 0.340 4.689 4.350 -0.000 0.000 0.285 99 T C -0.437 174.284 174.700 0.035 0.000 0.995 99 T CA -0.795 61.342 62.100 0.061 0.000 0.970 99 T CB 1.507 70.401 68.868 0.043 0.000 0.976 99 T HN 0.379 nan 8.240 nan 0.000 0.441 100 K N 2.558 122.947 120.400 -0.019 0.000 2.290 100 K HA 0.216 4.536 4.320 -0.000 0.000 0.250 100 K C 0.951 177.513 176.600 -0.064 0.000 1.092 100 K CA -0.255 55.961 56.287 -0.119 0.000 1.006 100 K CB 0.515 32.936 32.500 -0.132 0.000 1.549 100 K HN 0.613 nan 8.250 nan 0.000 0.436 101 E N 0.978 121.154 120.200 -0.040 0.000 2.268 101 E HA -0.114 4.236 4.350 -0.000 0.000 0.195 101 E C -0.049 176.608 176.600 0.096 0.000 0.995 101 E CA 0.749 57.172 56.400 0.038 0.000 0.836 101 E CB 0.189 29.900 29.700 0.019 0.000 0.763 101 E HN 0.416 nan 8.360 nan 0.000 0.491 102 N N 1.274 119.984 118.700 0.015 0.000 2.672 102 N HA 0.162 4.902 4.740 -0.000 0.000 0.295 102 N C -2.598 172.913 175.510 0.002 0.000 1.924 102 N CA -0.667 52.409 53.050 0.043 0.000 0.851 102 N CB 1.427 39.901 38.487 -0.022 0.000 1.281 102 N HN 0.096 nan 8.380 nan 0.000 0.494 103 P HA 0.286 nan 4.420 nan 0.000 0.274 103 P C -2.319 174.991 177.300 0.018 0.000 1.256 103 P CA -0.909 62.170 63.100 -0.036 0.000 0.795 103 P CB 0.380 32.025 31.700 -0.091 0.000 1.038 104 P HA 0.200 nan 4.420 nan 0.000 0.279 104 P C -0.115 177.199 177.300 0.023 0.000 1.451 104 P CA 0.558 63.662 63.100 0.007 0.000 0.783 104 P CB -0.491 31.207 31.700 -0.003 0.000 1.490 105 I N 1.721 122.325 120.570 0.056 0.000 2.312 105 I HA 0.190 4.359 4.170 -0.000 0.000 0.291 105 I C -1.861 174.348 176.117 0.152 0.000 1.031 105 I CA -2.565 58.778 61.300 0.072 0.000 1.293 105 I CB 1.135 39.116 38.000 -0.031 0.000 1.403 105 I HN -0.225 nan 8.210 nan 0.000 0.484 106 P HA 0.188 nan 4.420 nan 0.000 0.263 106 P C 0.098 177.406 177.300 0.015 0.000 1.345 106 P CA 0.195 63.306 63.100 0.017 0.000 1.119 106 P CB 0.243 31.948 31.700 0.009 0.000 1.363 107 G N 1.631 110.379 108.800 -0.086 0.000 2.341 107 G HA2 0.290 4.250 3.960 -0.000 0.000 0.299 107 G HA3 0.290 4.250 3.960 -0.000 0.000 0.299 107 G C -2.031 172.464 174.900 -0.674 0.000 1.274 107 G CA -0.669 44.324 45.100 -0.178 0.000 0.853 107 G HN 0.370 nan 8.290 nan 0.000 0.493 108 H N -0.071 118.875 119.070 -0.207 0.000 2.762 108 H HA 0.660 5.216 4.556 -0.000 0.000 0.310 108 H C -0.890 174.282 175.328 -0.260 0.000 1.004 108 H CA -0.438 55.399 56.048 -0.353 0.000 1.267 108 H CB 1.146 30.811 29.762 -0.161 0.000 1.437 108 H HN 0.678 nan 8.280 nan 0.000 0.498 109 Y N -1.004 119.329 120.300 0.055 0.000 2.670 109 Y HA 0.370 4.920 4.550 -0.000 0.000 0.334 109 Y C -0.105 175.804 175.900 0.016 0.000 1.185 109 Y CA -1.428 56.690 58.100 0.030 0.000 1.053 109 Y CB 0.658 39.121 38.460 0.006 0.000 1.298 109 Y HN 0.227 nan 8.280 nan 0.000 0.459 110 D N 0.291 120.833 120.400 0.237 0.000 2.305 110 D HA 0.378 5.018 4.640 -0.000 0.000 0.206 110 D C 0.509 176.929 176.300 0.199 0.000 0.974 110 D CA 1.688 55.776 54.000 0.147 0.000 0.871 110 D CB 0.726 41.577 40.800 0.084 0.000 0.947 110 D HN 0.966 nan 8.370 nan 0.000 0.516 111 G N -0.272 108.694 108.800 0.278 0.000 2.358 111 G HA2 0.340 4.300 3.960 -0.000 0.000 0.303 111 G HA3 0.340 4.300 3.960 -0.000 0.000 0.303 111 G C -1.375 173.510 174.900 -0.025 0.000 1.537 111 G CA -0.399 44.782 45.100 0.135 0.000 0.928 111 G HN 0.158 nan 8.290 nan 0.000 0.656 112 V N -0.911 118.940 119.914 -0.105 0.000 2.680 112 V HA 1.084 5.204 4.120 -0.000 0.000 0.309 112 V C 0.447 176.506 176.094 -0.059 0.000 1.052 112 V CA 0.439 62.661 62.300 -0.131 0.000 0.908 112 V CB 1.372 33.054 31.823 -0.234 0.000 1.001 112 V HN 2.490 nan 8.190 nan 0.000 0.431 113 G N 3.177 111.956 108.800 -0.034 0.000 2.570 113 G HA2 0.764 4.724 3.960 -0.000 0.000 0.310 113 G HA3 0.764 4.724 3.960 -0.000 0.000 0.310 113 G C -1.467 173.435 174.900 0.004 0.000 1.266 113 G CA -0.128 44.972 45.100 -0.000 0.000 0.825 113 G HN 1.749 nan 8.290 nan 0.000 0.483 114 I N -2.954 117.626 120.570 0.018 0.000 3.191 114 I HA 0.934 5.104 4.170 -0.000 0.000 0.313 114 I C -1.029 175.098 176.117 0.017 0.000 1.193 114 I CA -1.123 60.185 61.300 0.014 0.000 0.968 114 I CB 2.690 40.700 38.000 0.015 0.000 1.262 114 I HN 0.697 nan 8.210 nan 0.000 0.456 115 E N 3.114 123.321 120.200 0.012 0.000 2.291 115 E HA 0.646 4.996 4.350 -0.000 0.000 0.276 115 E C -1.733 174.873 176.600 0.010 0.000 0.896 115 E CA -0.789 55.619 56.400 0.013 0.000 0.774 115 E CB 2.254 31.960 29.700 0.012 0.000 1.227 115 E HN 0.810 nan 8.360 nan 0.000 0.413 116 I N 1.104 121.679 120.570 0.009 0.000 2.569 116 I HA 0.716 4.886 4.170 -0.000 0.000 0.296 116 I C -1.343 174.780 176.117 0.010 0.000 1.028 116 I CA -1.033 60.271 61.300 0.007 0.000 1.082 116 I CB 2.010 40.012 38.000 0.002 0.000 1.264 116 I HN 0.225 nan 8.210 nan 0.000 0.429 117 V N 5.778 125.699 119.914 0.010 0.000 2.448 117 V HA 0.634 4.754 4.120 -0.000 0.000 0.295 117 V C -0.208 175.893 176.094 0.012 0.000 1.025 117 V CA -0.534 61.774 62.300 0.014 0.000 0.859 117 V CB 1.490 33.321 31.823 0.013 0.000 0.988 117 V HN 0.700 nan 8.190 nan 0.000 0.431 118 R N 3.282 123.791 120.500 0.015 0.000 2.483 118 R HA 0.360 4.700 4.340 -0.000 0.000 0.303 118 R C -0.223 176.088 176.300 0.018 0.000 0.987 118 R CA -0.591 55.517 56.100 0.013 0.000 0.881 118 R CB 2.454 32.760 30.300 0.009 0.000 1.177 118 R HN 1.025 nan 8.270 nan 0.000 0.451 119 E N 1.889 122.099 120.200 0.016 0.000 2.373 119 E HA 0.102 4.452 4.350 -0.000 0.000 0.263 119 E C -0.377 176.235 176.600 0.020 0.000 1.073 119 E CA -0.640 55.772 56.400 0.019 0.000 0.894 119 E CB 0.759 30.469 29.700 0.016 0.000 1.008 119 E HN 0.164 nan 8.360 nan 0.000 0.420 120 N N 2.101 120.815 118.700 0.024 0.000 2.444 120 N HA 0.135 4.875 4.740 -0.000 0.000 0.271 120 N C -1.133 174.388 175.510 0.018 0.000 1.069 120 N CA -0.161 52.904 53.050 0.025 0.000 0.965 120 N CB 0.925 39.434 38.487 0.036 0.000 1.092 120 N HN 0.421 nan 8.380 nan 0.000 0.476 121 K N 0.000 120.408 120.400 0.013 0.000 2.780 121 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 121 K CA 0.000 56.292 56.287 0.009 0.000 0.838 121 K CB 0.000 32.504 32.500 0.006 0.000 1.064 121 K HN 0.000 nan 8.250 nan 0.000 0.543