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 1rri_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 0.000 176.312 176.300 0.019 0.000 1.140 1 M CA 0.000 55.310 55.300 0.017 0.000 0.988 1 M CB 0.000 32.610 32.600 0.017 0.000 1.302 2 Q N 0.596 120.409 119.800 0.021 0.000 2.188 2 Q HA 0.173 4.513 4.340 -0.000 0.000 0.212 2 Q C -0.764 175.257 176.000 0.034 0.000 0.846 2 Q CA -0.254 55.564 55.803 0.024 0.000 0.989 2 Q CB 0.763 29.512 28.738 0.019 0.000 1.114 2 Q HN 0.533 nan 8.270 nan 0.000 0.488 3 D N 1.991 122.412 120.400 0.035 0.000 2.382 3 D HA 0.132 4.772 4.640 -0.000 0.000 0.245 3 D C 0.242 176.576 176.300 0.057 0.000 1.120 3 D CA 0.639 54.666 54.000 0.045 0.000 0.890 3 D CB 1.127 41.949 40.800 0.035 0.000 1.201 3 D HN 0.114 nan 8.370 nan 0.000 0.433 4 T N -1.544 113.061 114.554 0.085 0.000 2.843 4 T HA 0.721 5.071 4.350 -0.000 0.000 0.302 4 T C -0.452 174.322 174.700 0.123 0.000 1.232 4 T CA -0.894 61.273 62.100 0.111 0.000 1.009 4 T CB 0.849 69.810 68.868 0.156 0.000 1.254 4 T HN 0.230 nan 8.240 nan 0.000 0.504 5 I N 2.193 122.817 120.570 0.091 0.000 2.509 5 I HA 0.702 4.872 4.170 -0.000 0.000 0.293 5 I C -1.188 174.962 176.117 0.054 0.000 1.020 5 I CA -1.164 60.124 61.300 -0.020 0.000 1.088 5 I CB 1.763 39.738 38.000 -0.043 0.000 1.267 5 I HN 0.811 nan 8.210 nan 0.000 0.430 6 F N 5.153 125.109 119.950 0.010 0.000 2.613 6 F HA 0.807 5.334 4.527 -0.000 0.000 0.310 6 F C -1.919 173.878 175.800 -0.005 0.000 1.085 6 F CA -1.287 56.716 58.000 0.005 0.000 0.945 6 F CB 1.152 40.150 39.000 -0.004 0.000 1.298 6 F HN 0.077 nan 8.300 nan 0.000 0.455 7 L N 3.564 124.925 121.223 0.230 0.000 2.372 7 L HA 0.501 4.841 4.340 -0.000 0.000 0.273 7 L C -0.607 176.389 176.870 0.210 0.000 0.989 7 L CA -0.362 54.578 54.840 0.167 0.000 0.841 7 L CB 1.944 44.106 42.059 0.172 0.000 1.225 7 L HN 0.634 nan 8.230 nan 0.000 0.414 8 K N 1.665 122.183 120.400 0.197 0.000 2.156 8 K HA 0.654 4.974 4.320 -0.000 0.000 0.254 8 K C 0.776 177.419 176.600 0.072 0.000 0.950 8 K CA -0.484 55.879 56.287 0.127 0.000 0.849 8 K CB 1.753 34.314 32.500 0.101 0.000 1.100 8 K HN 0.696 nan 8.250 nan 0.000 0.434 9 G N 2.362 111.194 108.800 0.052 0.000 2.341 9 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.292 9 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.292 9 G C 0.055 174.951 174.900 -0.006 0.000 1.021 9 G CA 0.243 45.356 45.100 0.022 0.000 0.905 9 G HN 0.493 nan 8.290 nan 0.000 0.508 10 M N -0.151 119.460 119.600 0.017 0.000 2.246 10 M HA 0.278 4.758 4.480 -0.000 0.000 0.350 10 M C 0.988 177.090 176.300 -0.331 0.000 1.406 10 M CA 0.670 55.913 55.300 -0.095 0.000 1.089 10 M CB 0.512 33.180 32.600 0.114 0.000 1.782 10 M HN 0.242 nan 8.290 nan 0.000 0.457 11 R N 3.188 123.369 120.500 -0.531 0.000 2.599 11 R HA 0.713 5.052 4.340 -0.000 0.000 0.295 11 R C -1.587 174.360 176.300 -0.589 0.000 0.963 11 R CA -0.528 55.337 56.100 -0.393 0.000 0.883 11 R CB 1.666 31.891 30.300 -0.126 0.000 1.171 11 R HN 0.449 nan 8.270 nan 0.000 0.450 12 F N 1.022 121.089 119.950 0.194 0.000 2.578 12 F HA 0.286 4.813 4.527 -0.000 0.000 0.311 12 F C -0.639 175.307 175.800 0.244 0.000 1.094 12 F CA -1.063 57.059 58.000 0.204 0.000 0.923 12 F CB 1.297 40.383 39.000 0.144 0.000 1.230 12 F HN 0.373 nan 8.300 nan 0.000 0.450 13 Y N 1.625 122.106 120.300 0.301 0.000 2.383 13 Y HA 0.662 5.212 4.550 -0.000 0.000 0.344 13 Y C 0.148 176.126 175.900 0.131 0.000 0.986 13 Y CA -0.281 57.918 58.100 0.165 0.000 1.175 13 Y CB 0.714 39.219 38.460 0.075 0.000 1.152 13 Y HN 0.696 nan 8.280 nan 0.000 0.511 14 G N 3.300 111.995 108.800 -0.176 0.000 3.015 14 G HA2 0.320 4.280 3.960 -0.000 0.000 0.281 14 G HA3 0.320 4.280 3.960 -0.000 0.000 0.281 14 G C -1.645 172.839 174.900 -0.692 0.000 1.386 14 G CA -0.696 44.275 45.100 -0.214 0.000 0.959 14 G HN 0.547 nan 8.290 nan 0.000 0.522 15 Y N 0.107 120.226 120.300 -0.302 0.000 2.716 15 Y HA 0.316 4.866 4.550 -0.000 0.000 0.260 15 Y C 0.754 176.517 175.900 -0.229 0.000 1.141 15 Y CA -0.783 57.206 58.100 -0.186 0.000 1.168 15 Y CB -0.047 38.341 38.460 -0.120 0.000 1.189 15 Y HN 0.307 nan 8.280 nan 0.000 0.549 16 H N 0.445 119.628 119.070 0.188 0.000 2.551 16 H HA 0.699 5.255 4.556 -0.000 0.000 0.358 16 H C 0.628 176.102 175.328 0.243 0.000 1.151 16 H CA 0.156 56.279 56.048 0.125 0.000 1.374 16 H CB 1.582 31.265 29.762 -0.131 0.000 1.473 16 H HN 0.418 nan 8.280 nan 0.000 0.574 17 G N -0.993 107.960 108.800 0.256 0.000 2.301 17 G HA2 0.228 4.187 3.960 -0.000 0.000 0.290 17 G HA3 0.228 4.187 3.960 -0.000 0.000 0.290 17 G C 0.246 175.214 174.900 0.113 0.000 1.669 17 G CA -0.202 45.005 45.100 0.179 0.000 0.945 17 G HN 0.661 nan 8.290 nan 0.000 0.710 18 A N 0.534 123.404 122.820 0.083 0.000 2.121 18 A HA 0.400 4.720 4.320 -0.000 0.000 0.218 18 A C 1.208 178.819 177.584 0.045 0.000 1.154 18 A CA 1.410 53.480 52.037 0.054 0.000 0.679 18 A CB -0.114 18.910 19.000 0.039 0.000 0.795 18 A HN 1.625 nan 8.150 nan 0.000 0.458 19 L N -0.330 120.923 121.223 0.050 0.000 2.312 19 L HA 0.425 4.765 4.340 -0.000 0.000 0.281 19 L C 1.219 178.118 176.870 0.049 0.000 1.070 19 L CA 0.316 55.181 54.840 0.041 0.000 0.805 19 L CB 0.884 42.965 42.059 0.036 0.000 1.174 19 L HN 0.164 nan 8.230 nan 0.000 0.434 20 S N 3.461 119.185 115.700 0.041 0.000 2.359 20 S HA -0.225 4.244 4.470 -0.000 0.000 0.223 20 S C 1.900 176.532 174.600 0.054 0.000 1.039 20 S CA 1.672 59.898 58.200 0.043 0.000 1.042 20 S CB -0.501 62.718 63.200 0.031 0.000 0.915 20 S HN 0.881 nan 8.310 nan 0.000 0.439 21 A N 1.369 124.218 122.820 0.048 0.000 1.917 21 A HA -0.232 4.088 4.320 -0.000 0.000 0.219 21 A C 2.044 179.670 177.584 0.071 0.000 1.182 21 A CA 1.843 53.912 52.037 0.053 0.000 0.633 21 A CB -0.672 18.352 19.000 0.040 0.000 0.819 21 A HN 0.586 nan 8.150 nan 0.000 0.448 22 E N -0.333 119.906 120.200 0.066 0.000 2.077 22 E HA -0.176 4.174 4.350 -0.000 0.000 0.193 22 E C 1.691 178.365 176.600 0.123 0.000 0.989 22 E CA 1.121 57.562 56.400 0.069 0.000 0.800 22 E CB -0.187 29.551 29.700 0.062 0.000 0.746 22 E HN 0.599 nan 8.360 nan 0.000 0.452 23 N N 0.762 119.543 118.700 0.134 0.000 2.309 23 N HA -0.167 4.573 4.740 -0.000 0.000 0.182 23 N C 1.638 177.291 175.510 0.239 0.000 1.018 23 N CA 0.782 53.941 53.050 0.181 0.000 0.876 23 N CB -0.107 38.443 38.487 0.106 0.000 0.972 23 N HN 0.313 nan 8.380 nan 0.000 0.434 24 E N 0.709 121.011 120.200 0.171 0.000 2.028 24 E HA 0.013 4.363 4.350 -0.000 0.000 0.190 24 E C 1.915 178.670 176.600 0.259 0.000 0.984 24 E CA 0.556 57.044 56.400 0.147 0.000 0.800 24 E CB 0.083 29.837 29.700 0.089 0.000 0.758 24 E HN 0.202 nan 8.360 nan 0.000 0.448 25 I N 0.143 120.859 120.570 0.243 0.000 2.333 25 I HA 0.046 4.216 4.170 -0.000 0.000 0.246 25 I C 1.233 177.545 176.117 0.324 0.000 1.106 25 I CA 0.726 62.181 61.300 0.259 0.000 1.411 25 I CB -0.110 37.974 38.000 0.141 0.000 1.082 25 I HN 0.356 nan 8.210 nan 0.000 0.420 26 G N 1.384 110.238 108.800 0.091 0.000 2.756 26 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.678 26 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.678 26 G C -0.715 173.841 174.900 -0.573 0.000 1.349 26 G CA -0.058 44.735 45.100 -0.512 0.000 0.847 26 G HN 0.557 nan 8.290 nan 0.000 0.548 27 Q N -1.568 117.575 119.800 -1.096 0.000 2.756 27 Q HA 0.653 4.993 4.340 -0.000 0.000 0.295 27 Q C -1.106 174.279 176.000 -1.025 0.000 0.903 27 Q CA -1.264 53.987 55.803 -0.919 0.000 0.768 27 Q CB 1.086 29.464 28.738 -0.601 0.000 1.472 27 Q HN 0.789 nan 8.270 nan 0.000 0.416 28 I N 1.596 121.826 120.570 -0.567 0.000 2.474 28 I HA 0.349 4.519 4.170 -0.000 0.000 0.287 28 I C -0.672 175.219 176.117 -0.377 0.000 1.048 28 I CA -0.149 60.987 61.300 -0.272 0.000 1.383 28 I CB 0.116 38.091 38.000 -0.042 0.000 1.412 28 I HN 0.541 nan 8.210 nan 0.000 0.531 29 F N 5.390 125.341 119.950 0.002 0.000 2.482 29 F HA 0.400 4.926 4.527 -0.000 0.000 0.331 29 F C 0.483 176.335 175.800 0.086 0.000 1.115 29 F CA -0.733 57.304 58.000 0.060 0.000 0.955 29 F CB 1.494 40.567 39.000 0.121 0.000 1.136 29 F HN 0.288 nan 8.300 nan 0.000 0.452 30 K N 3.434 123.959 120.400 0.208 0.000 2.185 30 K HA 0.748 5.067 4.320 -0.000 0.000 0.269 30 K C -1.632 175.069 176.600 0.169 0.000 0.987 30 K CA -0.438 55.927 56.287 0.130 0.000 0.865 30 K CB 1.419 33.959 32.500 0.066 0.000 1.090 30 K HN 0.537 nan 8.250 nan 0.000 0.450 31 V N 3.656 123.671 119.914 0.167 0.000 2.656 31 V HA 0.322 4.442 4.120 -0.000 0.000 0.307 31 V C -1.085 175.096 176.094 0.145 0.000 1.051 31 V CA -0.985 61.425 62.300 0.183 0.000 0.893 31 V CB 2.031 34.027 31.823 0.288 0.000 0.999 31 V HN 0.810 nan 8.190 nan 0.000 0.426 32 D N 3.136 123.604 120.400 0.114 0.000 2.492 32 D HA 0.525 5.164 4.640 -0.000 0.000 0.248 32 D C -1.023 175.338 176.300 0.102 0.000 1.101 32 D CA -0.196 53.866 54.000 0.103 0.000 0.840 32 D CB 2.746 43.587 40.800 0.067 0.000 1.209 32 D HN 0.236 nan 8.370 nan 0.000 0.524 33 V N 2.336 122.325 119.914 0.125 0.000 2.407 33 V HA 0.347 4.467 4.120 -0.000 0.000 0.291 33 V C -0.183 175.988 176.094 0.129 0.000 1.018 33 V CA -0.271 62.094 62.300 0.109 0.000 0.842 33 V CB 1.976 33.864 31.823 0.107 0.000 0.996 33 V HN 0.507 nan 8.190 nan 0.000 0.426 34 T N 6.997 121.614 114.554 0.105 0.000 2.786 34 T HA 0.639 4.988 4.350 -0.000 0.000 0.283 34 T C -0.478 174.273 174.700 0.085 0.000 0.992 34 T CA -0.350 61.824 62.100 0.123 0.000 0.954 34 T CB 0.939 69.865 68.868 0.098 0.000 0.934 34 T HN 0.340 nan 8.240 nan 0.000 0.440 35 L N 3.004 124.276 121.223 0.082 0.000 2.313 35 L HA 0.534 4.874 4.340 -0.000 0.000 0.283 35 L C 0.369 177.268 176.870 0.049 0.000 1.013 35 L CA -1.024 53.845 54.840 0.048 0.000 0.816 35 L CB 1.609 43.675 42.059 0.012 0.000 1.236 35 L HN 0.468 nan 8.230 nan 0.000 0.419 36 K N 3.548 123.973 120.400 0.041 0.000 2.310 36 K HA 0.511 4.831 4.320 -0.000 0.000 0.290 36 K C -1.332 175.286 176.600 0.031 0.000 1.077 36 K CA -0.253 56.057 56.287 0.038 0.000 0.922 36 K CB 0.685 33.205 32.500 0.033 0.000 1.057 36 K HN 0.435 nan 8.250 nan 0.000 0.479 37 V N 3.582 123.513 119.914 0.029 0.000 2.808 37 V HA 0.082 4.202 4.120 -0.000 0.000 0.308 37 V C -0.722 175.384 176.094 0.021 0.000 1.099 37 V CA -1.148 61.164 62.300 0.021 0.000 0.920 37 V CB 1.829 33.656 31.823 0.007 0.000 1.014 37 V HN 0.792 nan 8.190 nan 0.000 0.425 38 D N 3.660 124.072 120.400 0.020 0.000 2.346 38 D HA 0.209 4.849 4.640 -0.000 0.000 0.260 38 D C 0.583 176.892 176.300 0.015 0.000 1.252 38 D CA 0.147 54.158 54.000 0.018 0.000 0.895 38 D CB 1.250 42.061 40.800 0.018 0.000 1.097 38 D HN 0.516 nan 8.370 nan 0.000 0.489 39 L N 2.933 124.165 121.223 0.015 0.000 2.607 39 L HA -0.011 4.329 4.340 -0.000 0.000 0.228 39 L C 2.326 179.203 176.870 0.011 0.000 1.123 39 L CA -0.161 54.686 54.840 0.011 0.000 0.890 39 L CB -0.096 41.971 42.059 0.013 0.000 1.103 39 L HN 0.298 nan 8.230 nan 0.000 0.468 40 S N -0.387 115.320 115.700 0.012 0.000 2.356 40 S HA -0.232 4.238 4.470 -0.000 0.000 0.223 40 S C 1.743 176.348 174.600 0.009 0.000 1.032 40 S CA 1.103 59.309 58.200 0.011 0.000 1.005 40 S CB -0.239 62.968 63.200 0.011 0.000 0.867 40 S HN 0.461 nan 8.310 nan 0.000 0.449 41 E N 1.743 121.948 120.200 0.008 0.000 2.038 41 E HA -0.173 4.177 4.350 -0.000 0.000 0.195 41 E C 2.366 178.970 176.600 0.005 0.000 1.000 41 E CA 1.266 57.671 56.400 0.007 0.000 0.803 41 E CB -0.445 29.260 29.700 0.008 0.000 0.750 41 E HN 0.650 nan 8.360 nan 0.000 0.448 42 A N 0.585 123.407 122.820 0.004 0.000 1.972 42 A HA -0.115 4.205 4.320 -0.000 0.000 0.219 42 A C 2.345 179.929 177.584 0.001 0.000 1.169 42 A CA 1.743 53.780 52.037 -0.000 0.000 0.635 42 A CB -0.925 18.071 19.000 -0.006 0.000 0.810 42 A HN 0.424 nan 8.150 nan 0.000 0.446 43 G N -0.561 108.242 108.800 0.004 0.000 2.422 43 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.218 43 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.218 43 G C 1.713 176.616 174.900 0.006 0.000 1.140 43 G CA 0.997 46.101 45.100 0.006 0.000 0.775 43 G HN 0.603 nan 8.290 nan 0.000 0.545 44 R N 0.373 120.876 120.500 0.005 0.000 2.057 44 R HA -0.050 4.290 4.340 -0.000 0.000 0.224 44 R C 2.808 179.110 176.300 0.004 0.000 1.136 44 R CA 2.038 58.141 56.100 0.005 0.000 0.968 44 R CB -0.807 29.496 30.300 0.006 0.000 0.863 44 R HN 0.380 nan 8.270 nan 0.000 0.433 45 T N -1.889 112.667 114.554 0.004 0.000 2.777 45 T HA -0.111 4.239 4.350 -0.000 0.000 0.266 45 T C 0.851 175.552 174.700 0.002 0.000 1.040 45 T CA 1.300 63.401 62.100 0.003 0.000 1.141 45 T CB -0.301 68.568 68.868 0.003 0.000 0.868 45 T HN 0.488 nan 8.240 nan 0.000 0.444 46 D N 0.614 121.015 120.400 0.001 0.000 3.099 46 D HA -0.150 4.490 4.640 -0.000 0.000 0.213 46 D C -0.569 175.730 176.300 -0.002 0.000 1.121 46 D CA 0.471 54.471 54.000 -0.000 0.000 0.951 46 D CB -1.939 38.862 40.800 0.002 0.000 1.102 46 D HN 0.541 nan 8.370 nan 0.000 0.423 47 N N 0.277 118.976 118.700 -0.002 0.000 2.426 47 N HA 0.216 4.956 4.740 -0.000 0.000 0.257 47 N C 1.267 176.775 175.510 -0.004 0.000 1.002 47 N CA 0.008 53.057 53.050 -0.001 0.000 0.942 47 N CB 1.666 40.154 38.487 0.001 0.000 1.112 47 N HN 0.057 nan 8.380 nan 0.000 0.499 48 V N 5.092 125.003 119.914 -0.005 0.000 2.660 48 V HA -0.172 3.948 4.120 -0.000 0.000 0.257 48 V C 1.776 177.872 176.094 0.004 0.000 1.088 48 V CA 1.361 63.657 62.300 -0.007 0.000 1.106 48 V CB -0.447 31.381 31.823 0.009 0.000 0.686 48 V HN 0.661 nan 8.190 nan 0.000 0.481 49 I N 0.348 120.922 120.570 0.007 0.000 3.444 49 I HA 0.020 4.190 4.170 -0.000 0.000 0.287 49 I C 1.127 177.253 176.117 0.015 0.000 1.302 49 I CA 1.027 62.335 61.300 0.014 0.000 1.368 49 I CB -0.368 37.638 38.000 0.010 0.000 1.048 49 I HN 0.311 nan 8.210 nan 0.000 0.487 50 D N -0.420 119.984 120.400 0.008 0.000 2.424 50 D HA 0.168 4.808 4.640 -0.000 0.000 0.220 50 D C 0.610 176.912 176.300 0.004 0.000 1.150 50 D CA 0.294 54.299 54.000 0.008 0.000 0.831 50 D CB 0.467 41.270 40.800 0.005 0.000 0.981 50 D HN 0.200 nan 8.370 nan 0.000 0.500 51 T N -1.403 113.150 114.554 -0.001 0.000 2.671 51 T HA 0.398 4.748 4.350 -0.000 0.000 0.300 51 T C -1.556 173.128 174.700 -0.028 0.000 1.238 51 T CA -0.480 61.608 62.100 -0.019 0.000 1.020 51 T CB 1.359 70.201 68.868 -0.042 0.000 1.503 51 T HN -0.318 nan 8.240 nan 0.000 0.497 52 V N 2.554 122.420 119.914 -0.080 0.000 2.347 52 V HA 0.361 4.480 4.120 -0.000 0.000 0.280 52 V C -0.074 175.911 176.094 -0.181 0.000 1.021 52 V CA -0.676 61.531 62.300 -0.154 0.000 0.847 52 V CB 0.434 32.084 31.823 -0.288 0.000 0.990 52 V HN 0.932 nan 8.190 nan 0.000 0.444 53 H N 4.647 123.578 119.070 -0.232 0.000 3.138 53 H HA 0.055 4.611 4.556 -0.000 0.000 0.275 53 H C 0.921 176.112 175.328 -0.228 0.000 0.997 53 H CA 0.151 56.016 56.048 -0.306 0.000 1.460 53 H CB 0.361 30.011 29.762 -0.187 0.000 1.524 53 H HN 0.704 nan 8.280 nan 0.000 0.532 54 Y N 2.271 122.417 120.300 -0.257 0.000 2.207 54 Y HA -0.078 4.472 4.550 -0.000 0.000 0.287 54 Y C 2.338 178.259 175.900 0.036 0.000 1.156 54 Y CA 0.726 58.742 58.100 -0.140 0.000 1.182 54 Y CB -0.973 37.362 38.460 -0.207 0.000 0.979 54 Y HN 0.602 nan 8.280 nan 0.000 0.521 55 G N 0.427 109.390 108.800 0.271 0.000 2.442 55 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.219 55 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.219 55 G C 1.463 176.611 174.900 0.415 0.000 1.141 55 G CA 1.085 46.450 45.100 0.442 0.000 0.763 55 G HN 0.562 nan 8.290 nan 0.000 0.554 56 E N -0.228 120.204 120.200 0.387 0.000 2.152 56 E HA -0.019 4.331 4.350 -0.000 0.000 0.192 56 E C 2.680 179.424 176.600 0.239 0.000 0.983 56 E CA 0.526 57.081 56.400 0.258 0.000 0.818 56 E CB 0.054 29.902 29.700 0.247 0.000 0.758 56 E HN 0.343 nan 8.360 nan 0.000 0.467 57 V N 0.985 121.017 119.914 0.197 0.000 2.379 57 V HA -0.214 3.906 4.120 -0.000 0.000 0.245 57 V C 1.972 178.172 176.094 0.176 0.000 1.044 57 V CA 1.476 63.862 62.300 0.143 0.000 1.036 57 V CB -0.476 31.386 31.823 0.064 0.000 0.664 57 V HN 0.251 nan 8.190 nan 0.000 0.453 58 F N 1.437 121.470 119.950 0.139 0.000 2.171 58 F HA -0.150 4.377 4.527 -0.000 0.000 0.300 58 F C 2.409 178.305 175.800 0.160 0.000 1.090 58 F CA 1.723 59.827 58.000 0.174 0.000 1.293 58 F CB -0.110 38.999 39.000 0.181 0.000 1.013 58 F HN 0.109 nan 8.300 nan 0.000 0.486 59 E N 0.519 120.798 120.200 0.132 0.000 2.110 59 E HA -0.167 4.182 4.350 -0.000 0.000 0.193 59 E C 2.140 178.685 176.600 -0.093 0.000 0.988 59 E CA 1.150 57.563 56.400 0.021 0.000 0.804 59 E CB -0.411 29.370 29.700 0.136 0.000 0.745 59 E HN 0.502 nan 8.360 nan 0.000 0.458 60 E N 0.479 120.659 120.200 -0.035 0.000 2.047 60 E HA -0.092 4.258 4.350 -0.000 0.000 0.191 60 E C 2.395 178.898 176.600 -0.163 0.000 0.987 60 E CA 0.508 56.875 56.400 -0.055 0.000 0.799 60 E CB -0.453 29.267 29.700 0.034 0.000 0.752 60 E HN 0.083 nan 8.360 nan 0.000 0.449 61 V N 1.806 121.600 119.914 -0.201 0.000 2.255 61 V HA -0.289 3.831 4.120 -0.000 0.000 0.247 61 V C 2.579 178.296 176.094 -0.627 0.000 1.051 61 V CA 2.179 64.293 62.300 -0.311 0.000 1.018 61 V CB -0.543 31.173 31.823 -0.179 0.000 0.641 61 V HN 0.253 nan 8.190 nan 0.000 0.445 62 K N 0.870 120.798 120.400 -0.786 0.000 2.020 62 K HA -0.276 4.044 4.320 -0.000 0.000 0.212 62 K C 2.406 178.688 176.600 -0.529 0.000 1.050 62 K CA 2.250 57.992 56.287 -0.908 0.000 0.929 62 K CB -0.424 31.729 32.500 -0.577 0.000 0.714 62 K HN 0.600 nan 8.250 nan 0.000 0.443 63 S N 0.299 115.808 115.700 -0.318 0.000 2.400 63 S HA -0.160 4.310 4.470 -0.000 0.000 0.232 63 S C 1.973 176.452 174.600 -0.200 0.000 1.025 63 S CA 1.457 59.544 58.200 -0.189 0.000 0.993 63 S CB -0.511 62.616 63.200 -0.122 0.000 0.808 63 S HN 0.414 nan 8.310 nan 0.000 0.478 64 I N 0.412 120.819 120.570 -0.272 0.000 2.400 64 I HA -0.026 4.144 4.170 -0.000 0.000 0.248 64 I C 2.563 178.490 176.117 -0.316 0.000 1.109 64 I CA 0.811 61.954 61.300 -0.261 0.000 1.425 64 I CB -0.267 37.571 38.000 -0.270 0.000 1.094 64 I HN 0.280 nan 8.210 nan 0.000 0.425 65 M N 0.067 119.383 119.600 -0.472 0.000 2.200 65 M HA -0.100 4.380 4.480 -0.000 0.000 0.265 65 M C 1.484 177.691 176.300 -0.156 0.000 1.066 65 M CA 1.594 56.614 55.300 -0.467 0.000 1.127 65 M CB -0.922 31.159 32.600 -0.865 0.000 1.379 65 M HN 0.189 nan 8.290 nan 0.000 0.420 66 E N -0.070 120.018 120.200 -0.187 0.000 2.444 66 E HA 0.228 4.578 4.350 -0.000 0.000 0.191 66 E C 0.948 177.575 176.600 0.044 0.000 1.041 66 E CA -0.409 55.999 56.400 0.013 0.000 0.883 66 E CB 0.302 30.027 29.700 0.041 0.000 1.024 66 E HN 0.386 nan 8.360 nan 0.000 0.470 67 G N 0.981 109.797 108.800 0.026 0.000 2.606 67 G HA2 0.108 4.068 3.960 -0.000 0.000 0.262 67 G HA3 0.108 4.068 3.960 -0.000 0.000 0.262 67 G C -0.481 174.479 174.900 0.099 0.000 1.394 67 G CA -0.678 44.445 45.100 0.038 0.000 1.044 67 G HN 0.076 nan 8.290 nan 0.000 0.553 68 K N -0.070 120.372 120.400 0.071 0.000 2.569 68 K HA 0.175 4.495 4.320 -0.000 0.000 0.280 68 K C 0.202 176.904 176.600 0.170 0.000 0.984 68 K CA 0.253 56.589 56.287 0.082 0.000 1.064 68 K CB 0.040 32.575 32.500 0.058 0.000 0.866 68 K HN 0.446 nan 8.250 nan 0.000 0.492 69 A N 4.517 127.401 122.820 0.107 0.000 2.362 69 A HA 0.362 4.682 4.320 -0.000 0.000 0.276 69 A C 0.044 177.769 177.584 0.236 0.000 1.153 69 A CA -0.524 51.597 52.037 0.140 0.000 0.813 69 A CB 0.342 19.338 19.000 -0.008 0.000 1.081 69 A HN 0.654 nan 8.150 nan 0.000 0.507 70 V N 1.016 121.167 119.914 0.396 0.000 3.267 70 V HA 0.507 4.627 4.120 -0.000 0.000 0.317 70 V C 0.678 176.875 176.094 0.171 0.000 1.131 70 V CA -0.803 61.623 62.300 0.210 0.000 1.031 70 V CB 1.341 33.306 31.823 0.237 0.000 1.159 70 V HN 0.769 nan 8.190 nan 0.000 0.454 71 N N 0.000 118.756 118.700 0.094 0.000 2.305 71 N HA 0.234 4.974 4.740 -0.000 0.000 0.179 71 N C 0.299 175.863 175.510 0.091 0.000 1.019 71 N CA 0.746 53.845 53.050 0.082 0.000 0.869 71 N CB -0.034 38.473 38.487 0.032 0.000 1.000 71 N HN 0.563 nan 8.380 nan 0.000 0.431 72 L N 0.837 122.106 121.223 0.077 0.000 2.334 72 L HA 0.377 4.717 4.340 -0.000 0.000 0.270 72 L C 1.447 178.347 176.870 0.051 0.000 1.018 72 L CA -0.551 54.332 54.840 0.072 0.000 0.811 72 L CB 1.935 44.028 42.059 0.058 0.000 1.271 72 L HN -0.132 nan 8.230 nan 0.000 0.443 73 L N 0.281 121.532 121.223 0.046 0.000 2.240 73 L HA -0.070 4.270 4.340 -0.000 0.000 0.211 73 L C 1.900 178.763 176.870 -0.010 0.000 1.106 73 L CA 0.789 55.634 54.840 0.008 0.000 0.793 73 L CB -0.122 41.974 42.059 0.062 0.000 0.927 73 L HN 0.722 nan 8.230 nan 0.000 0.446 74 E N -0.646 119.567 120.200 0.023 0.000 2.110 74 E HA -0.249 4.101 4.350 -0.000 0.000 0.193 74 E C 2.013 178.631 176.600 0.030 0.000 0.988 74 E CA 1.051 57.466 56.400 0.024 0.000 0.804 74 E CB -0.144 29.578 29.700 0.037 0.000 0.745 74 E HN 0.385 nan 8.360 nan 0.000 0.458 75 H N -0.163 118.873 119.070 -0.057 0.000 2.428 75 H HA 0.092 4.648 4.556 -0.000 0.000 0.296 75 H C 1.682 176.945 175.328 -0.108 0.000 1.062 75 H CA 1.108 57.115 56.048 -0.069 0.000 1.350 75 H CB -0.013 29.712 29.762 -0.062 0.000 1.403 75 H HN 0.095 nan 8.280 nan 0.000 0.533 76 L N -0.681 120.408 121.223 -0.222 0.000 2.109 76 L HA -0.031 4.309 4.340 -0.000 0.000 0.207 76 L C 2.651 179.372 176.870 -0.247 0.000 1.086 76 L CA 0.956 55.597 54.840 -0.331 0.000 0.760 76 L CB -0.480 41.345 42.059 -0.389 0.000 0.910 76 L HN 0.374 nan 8.230 nan 0.000 0.437 77 A N -0.413 122.316 122.820 -0.152 0.000 1.968 77 A HA -0.195 4.124 4.320 -0.000 0.000 0.217 77 A C 2.136 179.662 177.584 -0.097 0.000 1.169 77 A CA 1.391 53.369 52.037 -0.097 0.000 0.638 77 A CB -0.295 18.677 19.000 -0.046 0.000 0.812 77 A HN 0.319 nan 8.150 nan 0.000 0.446 78 E N 0.305 120.439 120.200 -0.110 0.000 2.106 78 E HA -0.121 4.229 4.350 -0.000 0.000 0.192 78 E C 2.130 178.653 176.600 -0.129 0.000 0.984 78 E CA 1.284 57.629 56.400 -0.092 0.000 0.806 78 E CB -0.161 29.505 29.700 -0.056 0.000 0.750 78 E HN 0.593 nan 8.360 nan 0.000 0.458 79 R N -0.455 119.911 120.500 -0.224 0.000 2.153 79 R HA 0.083 4.423 4.340 -0.000 0.000 0.218 79 R C 2.299 178.512 176.300 -0.146 0.000 1.072 79 R CA 1.008 56.980 56.100 -0.214 0.000 0.990 79 R CB -0.104 30.003 30.300 -0.322 0.000 0.889 79 R HN 0.271 nan 8.270 nan 0.000 0.452 80 I N 0.429 120.915 120.570 -0.140 0.000 2.235 80 I HA -0.175 3.994 4.170 -0.000 0.000 0.241 80 I C 2.575 178.666 176.117 -0.044 0.000 1.085 80 I CA 1.035 62.278 61.300 -0.096 0.000 1.378 80 I CB -0.378 37.564 38.000 -0.097 0.000 1.076 80 I HN 0.129 nan 8.210 nan 0.000 0.415 81 A N 0.864 123.661 122.820 -0.038 0.000 1.908 81 A HA -0.290 4.030 4.320 -0.000 0.000 0.218 81 A C 2.166 179.749 177.584 -0.002 0.000 1.181 81 A CA 2.257 54.289 52.037 -0.008 0.000 0.627 81 A CB -1.116 17.878 19.000 -0.010 0.000 0.818 81 A HN 0.565 nan 8.150 nan 0.000 0.445 82 N N -0.617 118.069 118.700 -0.023 0.000 2.166 82 N HA -0.235 4.505 4.740 -0.000 0.000 0.186 82 N C 2.004 177.507 175.510 -0.013 0.000 1.019 82 N CA 1.631 54.670 53.050 -0.019 0.000 0.856 82 N CB -0.128 38.337 38.487 -0.036 0.000 0.993 82 N HN 0.428 nan 8.380 nan 0.000 0.426 83 R N 0.885 121.373 120.500 -0.021 0.000 2.115 83 R HA 0.101 4.441 4.340 -0.000 0.000 0.226 83 R C 2.055 178.378 176.300 0.039 0.000 1.100 83 R CA 0.907 56.999 56.100 -0.012 0.000 0.980 83 R CB -0.276 30.005 30.300 -0.032 0.000 0.875 83 R HN 0.320 nan 8.270 nan 0.000 0.445 84 I N 0.316 120.935 120.570 0.082 0.000 2.480 84 I HA -0.124 4.046 4.170 -0.000 0.000 0.251 84 I C 1.406 177.650 176.117 0.211 0.000 1.124 84 I CA 0.632 62.053 61.300 0.203 0.000 1.444 84 I CB -0.268 37.817 38.000 0.142 0.000 1.098 84 I HN 0.177 nan 8.210 nan 0.000 0.428 85 N N 0.552 119.314 118.700 0.104 0.000 2.188 85 N HA -0.119 4.621 4.740 -0.000 0.000 0.184 85 N C 2.001 177.544 175.510 0.054 0.000 1.018 85 N CA 1.279 54.378 53.050 0.082 0.000 0.858 85 N CB -0.216 38.297 38.487 0.044 0.000 0.989 85 N HN 0.163 nan 8.380 nan 0.000 0.426 86 S N 0.983 116.694 115.700 0.019 0.000 2.368 86 S HA -0.068 4.401 4.470 -0.000 0.000 0.224 86 S C 1.725 176.275 174.600 -0.084 0.000 1.029 86 S CA 0.980 59.164 58.200 -0.026 0.000 0.988 86 S CB -0.071 63.107 63.200 -0.037 0.000 0.838 86 S HN 0.458 nan 8.310 nan 0.000 0.462 87 Q N -0.905 118.799 119.800 -0.160 0.000 2.402 87 Q HA 0.111 4.451 4.340 -0.000 0.000 0.206 87 Q C -0.759 174.861 176.000 -0.632 0.000 0.919 87 Q CA 0.495 56.038 55.803 -0.433 0.000 0.923 87 Q CB 0.334 28.698 28.738 -0.623 0.000 1.048 87 Q HN 0.544 nan 8.270 nan 0.000 0.515 88 Y N -0.124 120.178 120.300 0.003 0.000 2.326 88 Y HA 0.228 4.778 4.550 -0.000 0.000 0.329 88 Y C 0.646 176.549 175.900 0.006 0.000 0.973 88 Y CA -0.943 57.161 58.100 0.007 0.000 1.162 88 Y CB 0.729 39.197 38.460 0.013 0.000 1.147 88 Y HN -0.060 nan 8.280 nan 0.000 0.456 89 N N 2.127 120.896 118.700 0.115 0.000 2.409 89 N HA -0.089 4.651 4.740 -0.000 0.000 0.179 89 N C 1.414 176.971 175.510 0.079 0.000 1.032 89 N CA 0.639 53.731 53.050 0.071 0.000 0.898 89 N CB 0.242 38.752 38.487 0.039 0.000 0.971 89 N HN 0.697 nan 8.380 nan 0.000 0.441 90 R N 0.184 120.748 120.500 0.105 0.000 2.235 90 R HA 0.060 4.400 4.340 -0.000 0.000 0.213 90 R C 0.211 176.548 176.300 0.062 0.000 1.059 90 R CA 0.207 56.351 56.100 0.074 0.000 0.997 90 R CB 0.226 30.569 30.300 0.070 0.000 0.884 90 R HN -0.004 nan 8.270 nan 0.000 0.462 91 V N 2.212 122.177 119.914 0.084 0.000 2.387 91 V HA 0.009 4.129 4.120 -0.000 0.000 0.260 91 V C 1.235 177.362 176.094 0.054 0.000 1.054 91 V CA 0.330 62.667 62.300 0.061 0.000 0.967 91 V CB 1.076 32.948 31.823 0.082 0.000 1.036 91 V HN 0.271 nan 8.190 nan 0.000 0.481 92 M N 2.776 122.400 119.600 0.040 0.000 2.419 92 M HA 0.134 4.614 4.480 -0.000 0.000 0.264 92 M C 0.738 177.057 176.300 0.031 0.000 1.082 92 M CA 1.157 56.477 55.300 0.033 0.000 1.119 92 M CB 0.216 32.833 32.600 0.028 0.000 1.398 92 M HN 0.770 nan 8.290 nan 0.000 0.453 93 E N -0.556 119.664 120.200 0.033 0.000 2.400 93 E HA 0.225 4.575 4.350 -0.000 0.000 0.285 93 E C -1.575 175.045 176.600 0.033 0.000 1.005 93 E CA -0.487 55.931 56.400 0.030 0.000 0.816 93 E CB 1.740 31.455 29.700 0.025 0.000 1.220 93 E HN -0.137 nan 8.360 nan 0.000 0.426 94 T N 3.383 117.957 114.554 0.032 0.000 2.824 94 T HA 0.381 4.731 4.350 -0.000 0.000 0.282 94 T C -0.891 173.826 174.700 0.029 0.000 0.993 94 T CA -0.696 61.424 62.100 0.034 0.000 0.967 94 T CB 1.257 70.147 68.868 0.036 0.000 0.960 94 T HN 0.377 nan 8.240 nan 0.000 0.441 95 K N 3.058 123.478 120.400 0.034 0.000 2.307 95 K HA 0.641 4.961 4.320 -0.000 0.000 0.263 95 K C -1.436 175.185 176.600 0.035 0.000 0.973 95 K CA -0.615 55.690 56.287 0.030 0.000 0.846 95 K CB 0.901 33.419 32.500 0.031 0.000 1.100 95 K HN 0.360 nan 8.250 nan 0.000 0.438 96 V N 4.925 124.855 119.914 0.026 0.000 2.444 96 V HA 0.446 4.566 4.120 -0.000 0.000 0.294 96 V C -0.471 175.640 176.094 0.028 0.000 1.022 96 V CA -0.896 61.421 62.300 0.028 0.000 0.850 96 V CB 1.415 33.245 31.823 0.010 0.000 0.992 96 V HN 0.766 nan 8.190 nan 0.000 0.426 97 R N 4.875 125.399 120.500 0.041 0.000 2.387 97 R HA 0.755 5.095 4.340 -0.000 0.000 0.314 97 R C -1.469 174.867 176.300 0.060 0.000 0.958 97 R CA -0.558 55.567 56.100 0.042 0.000 0.846 97 R CB 1.329 31.652 30.300 0.038 0.000 1.147 97 R HN 0.731 nan 8.270 nan 0.000 0.447 98 I N 3.191 123.798 120.570 0.061 0.000 2.465 98 I HA 0.306 4.476 4.170 -0.000 0.000 0.291 98 I C -0.569 175.609 176.117 0.101 0.000 1.014 98 I CA -0.772 60.586 61.300 0.097 0.000 1.093 98 I CB 2.513 40.566 38.000 0.089 0.000 1.267 98 I HN 0.555 nan 8.210 nan 0.000 0.431 99 T N 5.224 119.849 114.554 0.119 0.000 2.824 99 T HA 0.347 4.697 4.350 -0.000 0.000 0.282 99 T C -0.337 174.402 174.700 0.065 0.000 0.993 99 T CA -0.821 61.326 62.100 0.080 0.000 0.967 99 T CB 1.668 70.568 68.868 0.054 0.000 0.960 99 T HN 0.390 nan 8.240 nan 0.000 0.441 100 K N 2.584 122.993 120.400 0.015 0.000 2.299 100 K HA 0.223 4.543 4.320 -0.000 0.000 0.268 100 K C 0.787 177.362 176.600 -0.041 0.000 1.075 100 K CA -0.288 55.946 56.287 -0.088 0.000 0.936 100 K CB 0.837 33.288 32.500 -0.082 0.000 1.228 100 K HN 0.642 nan 8.250 nan 0.000 0.454 101 E N 1.186 121.358 120.200 -0.047 0.000 2.358 101 E HA -0.046 4.303 4.350 -0.000 0.000 0.195 101 E C -0.057 176.577 176.600 0.058 0.000 1.010 101 E CA 0.591 57.005 56.400 0.023 0.000 0.856 101 E CB 0.288 29.988 29.700 -0.001 0.000 0.795 101 E HN 0.395 nan 8.360 nan 0.000 0.504 102 N N 1.403 120.096 118.700 -0.012 0.000 2.703 102 N HA 0.163 4.902 4.740 -0.000 0.000 0.283 102 N C -2.662 172.841 175.510 -0.012 0.000 1.851 102 N CA -0.690 52.363 53.050 0.006 0.000 0.826 102 N CB 1.633 40.088 38.487 -0.053 0.000 1.239 102 N HN 0.087 nan 8.380 nan 0.000 0.495 103 P HA 0.358 nan 4.420 nan 0.000 0.278 103 P C -2.541 174.786 177.300 0.045 0.000 1.258 103 P CA -1.170 61.931 63.100 0.002 0.000 0.811 103 P CB 0.535 32.215 31.700 -0.034 0.000 1.063 104 P HA 0.253 nan 4.420 nan 0.000 0.249 104 P C -0.382 176.939 177.300 0.035 0.000 1.686 104 P CA 0.521 63.634 63.100 0.023 0.000 0.873 104 P CB -0.709 30.998 31.700 0.012 0.000 1.828 105 I N 1.650 122.270 120.570 0.082 0.000 2.354 105 I HA 0.254 4.424 4.170 -0.000 0.000 0.286 105 I C -2.027 174.194 176.117 0.172 0.000 1.007 105 I CA -2.755 58.597 61.300 0.086 0.000 1.167 105 I CB 1.638 39.619 38.000 -0.032 0.000 1.320 105 I HN -0.205 nan 8.210 nan 0.000 0.458 106 P HA 0.154 nan 4.420 nan 0.000 0.257 106 P C 0.134 177.453 177.300 0.031 0.000 1.359 106 P CA 0.256 63.372 63.100 0.026 0.000 1.239 106 P CB 0.137 31.845 31.700 0.013 0.000 1.549 107 G N 1.488 110.266 108.800 -0.036 0.000 2.430 107 G HA2 0.298 4.257 3.960 -0.000 0.000 0.300 107 G HA3 0.298 4.257 3.960 -0.000 0.000 0.300 107 G C -2.039 172.548 174.900 -0.522 0.000 1.330 107 G CA -0.697 44.349 45.100 -0.091 0.000 0.813 107 G HN 0.345 nan 8.290 nan 0.000 0.487 108 H N -0.123 118.892 119.070 -0.092 0.000 2.551 108 H HA 0.671 5.227 4.556 -0.000 0.000 0.321 108 H C -0.743 174.514 175.328 -0.118 0.000 1.028 108 H CA -0.296 55.609 56.048 -0.239 0.000 1.215 108 H CB 1.136 30.838 29.762 -0.101 0.000 1.414 108 H HN 0.673 nan 8.280 nan 0.000 0.480 109 Y N -0.739 119.597 120.300 0.059 0.000 2.677 109 Y HA 0.303 4.853 4.550 -0.000 0.000 0.334 109 Y C -0.338 175.571 175.900 0.015 0.000 1.196 109 Y CA -1.318 56.801 58.100 0.032 0.000 1.059 109 Y CB 0.550 39.015 38.460 0.009 0.000 1.315 109 Y HN 0.245 nan 8.280 nan 0.000 0.455 110 D N 0.519 121.053 120.400 0.223 0.000 2.213 110 D HA 0.382 5.021 4.640 -0.000 0.000 0.205 110 D C 0.622 177.030 176.300 0.181 0.000 0.961 110 D CA 1.803 55.883 54.000 0.133 0.000 0.853 110 D CB 0.566 41.414 40.800 0.081 0.000 0.967 110 D HN 0.963 nan 8.370 nan 0.000 0.496 111 G N -0.719 108.225 108.800 0.240 0.000 2.355 111 G HA2 0.443 4.403 3.960 -0.000 0.000 0.296 111 G HA3 0.443 4.403 3.960 -0.000 0.000 0.296 111 G C -1.622 173.286 174.900 0.014 0.000 1.507 111 G CA -0.297 44.890 45.100 0.145 0.000 0.823 111 G HN 0.186 nan 8.290 nan 0.000 0.569 112 V N -1.863 118.026 119.914 -0.041 0.000 2.925 112 V HA 1.080 5.200 4.120 -0.000 0.000 0.311 112 V C 0.338 176.414 176.094 -0.030 0.000 1.104 112 V CA 0.388 62.635 62.300 -0.089 0.000 0.954 112 V CB 1.375 33.082 31.823 -0.194 0.000 1.022 112 V HN 2.596 nan 8.190 nan 0.000 0.427 113 G N 2.585 111.373 108.800 -0.019 0.000 2.356 113 G HA2 0.670 4.629 3.960 -0.000 0.000 0.281 113 G HA3 0.670 4.629 3.960 -0.000 0.000 0.281 113 G C -1.622 173.285 174.900 0.011 0.000 1.246 113 G CA 0.000 45.108 45.100 0.013 0.000 0.889 113 G HN 1.966 nan 8.290 nan 0.000 0.486 114 I N -2.782 117.802 120.570 0.023 0.000 3.095 114 I HA 0.933 5.103 4.170 -0.000 0.000 0.310 114 I C -0.939 175.189 176.117 0.018 0.000 1.196 114 I CA -1.119 60.191 61.300 0.016 0.000 0.985 114 I CB 2.619 40.628 38.000 0.016 0.000 1.250 114 I HN 0.720 nan 8.210 nan 0.000 0.446 115 E N 3.051 123.259 120.200 0.013 0.000 2.290 115 E HA 0.705 5.055 4.350 -0.000 0.000 0.274 115 E C -1.698 174.908 176.600 0.010 0.000 0.889 115 E CA -0.797 55.611 56.400 0.014 0.000 0.760 115 E CB 2.443 32.151 29.700 0.013 0.000 1.206 115 E HN 0.792 nan 8.360 nan 0.000 0.419 116 I N 0.506 121.082 120.570 0.009 0.000 2.785 116 I HA 0.727 4.897 4.170 -0.000 0.000 0.302 116 I C -1.357 174.766 176.117 0.010 0.000 1.069 116 I CA -1.022 60.282 61.300 0.007 0.000 1.045 116 I CB 2.140 40.142 38.000 0.002 0.000 1.236 116 I HN 0.196 nan 8.210 nan 0.000 0.429 117 V N 4.812 124.732 119.914 0.010 0.000 2.483 117 V HA 0.618 4.738 4.120 -0.000 0.000 0.297 117 V C -0.396 175.705 176.094 0.011 0.000 1.027 117 V CA -0.526 61.781 62.300 0.013 0.000 0.855 117 V CB 1.592 33.422 31.823 0.013 0.000 0.995 117 V HN 0.682 nan 8.190 nan 0.000 0.424 118 R N 3.251 123.759 120.500 0.013 0.000 2.451 118 R HA 0.374 4.714 4.340 -0.000 0.000 0.307 118 R C -0.137 176.172 176.300 0.016 0.000 0.965 118 R CA -0.582 55.526 56.100 0.012 0.000 0.865 118 R CB 2.348 32.653 30.300 0.009 0.000 1.174 118 R HN 1.015 nan 8.270 nan 0.000 0.455 119 E N 1.907 122.117 120.200 0.015 0.000 2.354 119 E HA 0.064 4.414 4.350 -0.000 0.000 0.269 119 E C -0.376 176.235 176.600 0.019 0.000 1.036 119 E CA -0.604 55.807 56.400 0.018 0.000 0.876 119 E CB 0.740 30.449 29.700 0.015 0.000 1.009 119 E HN 0.164 nan 8.360 nan 0.000 0.416 120 N N 3.003 121.717 118.700 0.024 0.000 2.411 120 N HA 0.096 4.836 4.740 -0.000 0.000 0.259 120 N C -1.144 174.378 175.510 0.020 0.000 1.103 120 N CA -0.165 52.901 53.050 0.026 0.000 0.954 120 N CB 0.679 39.189 38.487 0.038 0.000 1.085 120 N HN 0.425 nan 8.380 nan 0.000 0.485 121 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 56.293 56.287 0.011 0.000 0.838 121 K CB 0.000 32.504 32.500 0.007 0.000 1.064 121 K HN 0.000 nan 8.250 nan 0.000 0.543