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 3pla_1_L DATA FIRST_RESID 7 DATA SEQUENCE ASYVKFEVPQ DLADKVLEAV RKAKESGKIK KGTNETTKAV ERGQAKLVII DATA SEQUENCE AEDVQPEEIV AHLPLLCDEK KIPYVYVSSK KALGEACGLQ VATASAAILE DATA SEQUENCE PGEAKDLVDE IIKRVNEIKG KT 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 7 A HA 0.000 nan 4.320 nan 0.000 0.244 7 A C 0.000 177.418 177.584 -0.276 0.000 1.274 7 A CA 0.000 51.889 52.037 -0.247 0.000 0.836 7 A CB 0.000 18.733 19.000 -0.444 0.000 0.831 8 S N -0.478 115.116 115.700 -0.175 0.000 2.502 8 S HA 0.049 4.519 4.470 0.000 0.000 0.215 8 S C 1.202 175.767 174.600 -0.058 0.000 1.009 8 S CA 1.114 59.258 58.200 -0.094 0.000 0.908 8 S CB -0.587 62.610 63.200 -0.004 0.000 0.801 8 S HN 1.666 nan 8.310 nan 0.000 0.505 9 Y N 1.020 121.283 120.300 -0.063 0.000 2.490 9 Y HA 0.587 5.137 4.550 0.000 0.000 0.281 9 Y C 0.148 176.001 175.900 -0.077 0.000 1.174 9 Y CA -0.756 57.319 58.100 -0.041 0.000 1.295 9 Y CB -0.533 37.919 38.460 -0.013 0.000 1.062 9 Y HN 0.035 nan 8.280 nan 0.000 0.522 10 V N 2.747 122.275 119.914 -0.644 0.000 2.389 10 V HA 0.111 4.231 4.120 0.000 0.000 0.264 10 V C 0.641 176.452 176.094 -0.471 0.000 1.049 10 V CA -0.327 61.420 62.300 -0.921 0.000 0.932 10 V CB 1.046 32.204 31.823 -1.109 0.000 1.011 10 V HN 0.170 nan 8.190 nan 0.000 0.475 11 K N 4.220 124.472 120.400 -0.247 0.000 2.116 11 K HA 0.183 4.503 4.320 0.000 0.000 0.203 11 K C 0.259 176.893 176.600 0.056 0.000 1.052 11 K CA 1.109 57.405 56.287 0.015 0.000 0.952 11 K CB 0.066 32.744 32.500 0.296 0.000 0.729 11 K HN 0.710 nan 8.250 nan 0.000 0.446 12 F N -1.693 118.309 119.950 0.086 0.000 2.675 12 F HA 0.616 5.143 4.527 0.000 0.000 0.324 12 F C -0.634 175.163 175.800 -0.006 0.000 1.106 12 F CA -1.773 56.250 58.000 0.039 0.000 0.970 12 F CB 0.861 39.897 39.000 0.060 0.000 1.385 12 F HN -0.368 nan 8.300 nan 0.000 0.489 13 E N 0.755 121.121 120.200 0.277 0.000 2.174 13 E HA 0.563 4.913 4.350 0.000 0.000 0.282 13 E C -1.548 175.183 176.600 0.220 0.000 0.992 13 E CA -0.550 55.935 56.400 0.140 0.000 0.803 13 E CB 1.490 31.233 29.700 0.072 0.000 1.090 13 E HN 0.602 nan 8.360 nan 0.000 0.396 14 V N 7.196 127.209 119.914 0.165 0.000 2.334 14 V HA 0.377 4.497 4.120 0.000 0.000 0.281 14 V C -2.032 174.117 176.094 0.091 0.000 1.016 14 V CA -1.779 60.624 62.300 0.172 0.000 0.832 14 V CB 1.016 32.967 31.823 0.214 0.000 0.999 14 V HN 0.753 nan 8.190 nan 0.000 0.439 15 P HA 0.246 nan 4.420 nan 0.000 0.271 15 P C 0.702 178.027 177.300 0.042 0.000 1.218 15 P CA -0.285 62.842 63.100 0.044 0.000 0.780 15 P CB 0.716 32.436 31.700 0.033 0.000 0.901 16 Q N 0.788 120.607 119.800 0.031 0.000 2.234 16 Q HA -0.194 4.146 4.340 0.000 0.000 0.206 16 Q C 1.180 177.197 176.000 0.028 0.000 0.980 16 Q CA 1.486 57.307 55.803 0.029 0.000 0.869 16 Q CB -0.126 28.625 28.738 0.021 0.000 0.912 16 Q HN 0.562 nan 8.270 nan 0.000 0.436 17 D N 0.597 121.011 120.400 0.024 0.000 2.097 17 D HA -0.192 4.448 4.640 0.000 0.000 0.195 17 D C 1.891 178.205 176.300 0.024 0.000 0.989 17 D CA 0.858 54.870 54.000 0.020 0.000 0.827 17 D CB -0.278 40.531 40.800 0.015 0.000 0.966 17 D HN 0.187 nan 8.370 nan 0.000 0.456 18 L N 1.322 122.563 121.223 0.031 0.000 2.056 18 L HA -0.022 4.318 4.340 0.000 0.000 0.207 18 L C 2.413 179.310 176.870 0.045 0.000 1.078 18 L CA 1.558 56.420 54.840 0.037 0.000 0.749 18 L CB -0.771 41.316 42.059 0.047 0.000 0.901 18 L HN 0.008 nan 8.230 nan 0.000 0.433 19 A N -0.906 121.946 122.820 0.053 0.000 1.940 19 A HA -0.231 4.089 4.320 0.000 0.000 0.219 19 A C 1.939 179.548 177.584 0.041 0.000 1.176 19 A CA 2.018 54.088 52.037 0.056 0.000 0.631 19 A CB -0.738 18.297 19.000 0.058 0.000 0.814 19 A HN 0.519 nan 8.150 nan 0.000 0.446 20 D N -0.525 119.894 120.400 0.032 0.000 2.162 20 D HA -0.039 4.601 4.640 0.000 0.000 0.203 20 D C 1.883 178.197 176.300 0.022 0.000 0.967 20 D CA 1.085 55.100 54.000 0.025 0.000 0.840 20 D CB -0.199 40.614 40.800 0.020 0.000 0.972 20 D HN 0.475 nan 8.370 nan 0.000 0.482 21 K N 0.202 120.615 120.400 0.022 0.000 2.217 21 K HA -0.017 4.303 4.320 0.000 0.000 0.202 21 K C 1.979 178.591 176.600 0.019 0.000 1.051 21 K CA 0.286 56.584 56.287 0.018 0.000 0.952 21 K CB 0.244 32.753 32.500 0.015 0.000 0.736 21 K HN -0.009 nan 8.250 nan 0.000 0.453 22 V N 1.695 121.625 119.914 0.026 0.000 2.255 22 V HA -0.226 3.894 4.120 0.000 0.000 0.243 22 V C 2.174 178.283 176.094 0.024 0.000 1.038 22 V CA 1.513 63.829 62.300 0.027 0.000 1.008 22 V CB -0.385 31.461 31.823 0.038 0.000 0.645 22 V HN 0.248 nan 8.190 nan 0.000 0.449 23 L N -0.296 120.942 121.223 0.026 0.000 2.043 23 L HA -0.249 4.091 4.340 0.000 0.000 0.212 23 L C 2.655 179.535 176.870 0.018 0.000 1.075 23 L CA 1.801 56.655 54.840 0.023 0.000 0.752 23 L CB -0.625 41.449 42.059 0.024 0.000 0.891 23 L HN 0.414 nan 8.230 nan 0.000 0.432 24 E N -0.111 120.099 120.200 0.016 0.000 2.051 24 E HA -0.255 4.095 4.350 0.000 0.000 0.192 24 E C 2.274 178.880 176.600 0.011 0.000 0.991 24 E CA 1.298 57.706 56.400 0.013 0.000 0.799 24 E CB -0.089 29.618 29.700 0.011 0.000 0.748 24 E HN 0.514 nan 8.360 nan 0.000 0.449 25 A N 0.724 123.551 122.820 0.012 0.000 1.940 25 A HA -0.160 4.160 4.320 0.000 0.000 0.219 25 A C 2.432 180.021 177.584 0.010 0.000 1.176 25 A CA 1.418 53.461 52.037 0.010 0.000 0.631 25 A CB -0.562 18.444 19.000 0.010 0.000 0.814 25 A HN 0.153 nan 8.150 nan 0.000 0.446 26 V N -0.096 119.825 119.914 0.012 0.000 2.307 26 V HA -0.256 3.864 4.120 0.000 0.000 0.245 26 V C 2.544 178.644 176.094 0.010 0.000 1.045 26 V CA 2.081 64.388 62.300 0.011 0.000 1.024 26 V CB -0.933 30.898 31.823 0.014 0.000 0.651 26 V HN 0.514 nan 8.190 nan 0.000 0.449 27 R N 0.499 121.005 120.500 0.010 0.000 2.073 27 R HA -0.137 4.203 4.340 0.000 0.000 0.234 27 R C 2.392 178.696 176.300 0.007 0.000 1.134 27 R CA 1.442 57.547 56.100 0.009 0.000 0.952 27 R CB -0.370 29.935 30.300 0.009 0.000 0.850 27 R HN 0.503 nan 8.270 nan 0.000 0.433 28 K N 0.167 120.571 120.400 0.007 0.000 2.283 28 K HA -0.030 4.290 4.320 0.000 0.000 0.202 28 K C 1.953 178.557 176.600 0.005 0.000 1.048 28 K CA 1.097 57.387 56.287 0.006 0.000 0.948 28 K CB 0.040 32.544 32.500 0.005 0.000 0.742 28 K HN 0.156 nan 8.250 nan 0.000 0.458 29 A N 1.462 124.286 122.820 0.006 0.000 2.067 29 A HA -0.085 4.235 4.320 0.000 0.000 0.217 29 A C 1.813 179.400 177.584 0.005 0.000 1.156 29 A CA 0.971 53.011 52.037 0.006 0.000 0.683 29 A CB -0.040 18.964 19.000 0.006 0.000 0.808 29 A HN 0.122 nan 8.150 nan 0.000 0.455 30 K N 0.177 120.580 120.400 0.006 0.000 2.025 30 K HA -0.109 4.211 4.320 0.000 0.000 0.207 30 K C 1.938 178.541 176.600 0.005 0.000 1.049 30 K CA 1.697 57.988 56.287 0.006 0.000 0.933 30 K CB -0.131 32.372 32.500 0.006 0.000 0.714 30 K HN 0.603 nan 8.250 nan 0.000 0.438 31 E N -0.017 120.186 120.200 0.005 0.000 2.028 31 E HA -0.135 4.215 4.350 0.000 0.000 0.191 31 E C 1.932 178.534 176.600 0.004 0.000 0.988 31 E CA 1.723 58.126 56.400 0.004 0.000 0.799 31 E CB 0.057 29.759 29.700 0.004 0.000 0.755 31 E HN 0.327 nan 8.360 nan 0.000 0.447 32 S N -0.723 114.979 115.700 0.004 0.000 2.505 32 S HA 0.233 4.703 4.470 0.000 0.000 0.216 32 S C 0.777 175.379 174.600 0.003 0.000 1.018 32 S CA -0.048 58.154 58.200 0.003 0.000 0.911 32 S CB 1.137 64.339 63.200 0.003 0.000 0.818 32 S HN 0.223 nan 8.310 nan 0.000 0.497 33 G N 0.743 109.545 108.800 0.003 0.000 3.257 33 G HA2 0.621 4.581 3.960 0.000 0.000 0.205 33 G HA3 0.621 4.581 3.960 0.000 0.000 0.205 33 G C -1.537 173.366 174.900 0.004 0.000 1.234 33 G CA -0.915 44.187 45.100 0.003 0.000 0.918 33 G HN 0.287 nan 8.290 nan 0.000 0.602 34 K N 0.078 120.480 120.400 0.004 0.000 2.463 34 K HA 0.540 4.860 4.320 0.000 0.000 0.255 34 K C -0.920 175.683 176.600 0.005 0.000 0.942 34 K CA -0.642 55.647 56.287 0.004 0.000 0.814 34 K CB 1.250 33.752 32.500 0.004 0.000 1.122 34 K HN 0.504 nan 8.250 nan 0.000 0.425 35 I N 0.021 120.594 120.570 0.005 0.000 3.023 35 I HA 0.594 4.764 4.170 0.000 0.000 0.312 35 I C -0.958 175.162 176.117 0.005 0.000 1.056 35 I CA -0.722 60.581 61.300 0.006 0.000 1.033 35 I CB 1.626 39.630 38.000 0.006 0.000 1.233 35 I HN 0.246 nan 8.210 nan 0.000 0.462 36 K N 2.771 123.175 120.400 0.005 0.000 2.345 36 K HA 0.460 4.780 4.320 0.000 0.000 0.255 36 K C -1.316 175.287 176.600 0.005 0.000 0.934 36 K CA -0.670 55.620 56.287 0.005 0.000 0.801 36 K CB 2.168 34.671 32.500 0.005 0.000 1.137 36 K HN 0.798 nan 8.250 nan 0.000 0.424 37 K N 0.428 120.831 120.400 0.006 0.000 2.345 37 K HA 0.752 5.072 4.320 0.000 0.000 0.255 37 K C -0.065 176.538 176.600 0.006 0.000 0.934 37 K CA -0.858 55.432 56.287 0.006 0.000 0.801 37 K CB 1.811 34.315 32.500 0.007 0.000 1.137 37 K HN 0.619 nan 8.250 nan 0.000 0.424 38 G N 1.486 110.290 108.800 0.007 0.000 2.770 38 G HA2 -0.185 3.775 3.960 0.000 0.000 0.686 38 G HA3 -0.185 3.775 3.960 0.000 0.000 0.686 38 G C 0.254 175.159 174.900 0.009 0.000 1.180 38 G CA -0.352 44.752 45.100 0.007 0.000 0.767 38 G HN 0.478 nan 8.290 nan 0.000 0.646 39 T N 1.130 115.691 114.554 0.012 0.000 2.708 39 T HA -0.145 4.205 4.350 0.000 0.000 0.266 39 T C 2.229 176.956 174.700 0.045 0.000 1.037 39 T CA 2.023 64.139 62.100 0.026 0.000 1.146 39 T CB -0.299 68.590 68.868 0.036 0.000 0.865 39 T HN 0.609 nan 8.240 nan 0.000 0.435 40 N N 0.446 119.163 118.700 0.029 0.000 2.120 40 N HA -0.092 4.648 4.740 0.000 0.000 0.188 40 N C 2.003 177.526 175.510 0.023 0.000 1.024 40 N CA 0.933 53.998 53.050 0.024 0.000 0.852 40 N CB -0.017 38.472 38.487 0.004 0.000 1.003 40 N HN 0.513 nan 8.380 nan 0.000 0.424 41 E N -0.109 120.100 120.200 0.015 0.000 2.152 41 E HA -0.079 4.271 4.350 0.000 0.000 0.192 41 E C 1.674 178.281 176.600 0.012 0.000 0.983 41 E CA 0.917 57.324 56.400 0.011 0.000 0.818 41 E CB 0.080 29.784 29.700 0.007 0.000 0.758 41 E HN 0.342 nan 8.360 nan 0.000 0.467 42 T N 0.577 115.138 114.554 0.011 0.000 2.746 42 T HA -0.127 4.223 4.350 0.000 0.000 0.267 42 T C 2.015 176.718 174.700 0.006 0.000 1.039 42 T CA 1.604 63.705 62.100 0.002 0.000 1.142 42 T CB -0.384 68.476 68.868 -0.012 0.000 0.866 42 T HN 0.156 nan 8.240 nan 0.000 0.444 43 T N 2.369 116.945 114.554 0.036 0.000 2.652 43 T HA -0.112 4.238 4.350 0.000 0.000 0.267 43 T C 1.991 176.716 174.700 0.042 0.000 1.039 43 T CA 1.215 63.358 62.100 0.072 0.000 1.153 43 T CB -0.246 68.719 68.868 0.162 0.000 0.863 43 T HN 0.466 nan 8.240 nan 0.000 0.428 44 K N 1.270 121.688 120.400 0.030 0.000 2.147 44 K HA 0.069 4.389 4.320 0.000 0.000 0.205 44 K C 2.618 179.226 176.600 0.014 0.000 1.049 44 K CA 1.046 57.344 56.287 0.019 0.000 0.936 44 K CB -0.245 32.262 32.500 0.013 0.000 0.722 44 K HN 0.297 nan 8.250 nan 0.000 0.446 45 A N 1.134 123.960 122.820 0.011 0.000 1.930 45 A HA -0.094 4.226 4.320 0.000 0.000 0.217 45 A C 2.377 179.966 177.584 0.007 0.000 1.175 45 A CA 1.222 53.264 52.037 0.008 0.000 0.627 45 A CB -0.464 18.539 19.000 0.005 0.000 0.815 45 A HN 0.062 nan 8.150 nan 0.000 0.443 46 V N -0.387 119.531 119.914 0.006 0.000 2.323 46 V HA -0.209 3.911 4.120 0.000 0.000 0.244 46 V C 2.390 178.490 176.094 0.010 0.000 1.041 46 V CA 2.078 64.380 62.300 0.004 0.000 1.025 46 V CB -0.759 31.056 31.823 -0.012 0.000 0.656 46 V HN 0.649 nan 8.190 nan 0.000 0.451 47 E N -0.085 120.124 120.200 0.015 0.000 2.160 47 E HA -0.220 4.130 4.350 0.000 0.000 0.195 47 E C 2.307 178.915 176.600 0.013 0.000 0.991 47 E CA 1.180 57.590 56.400 0.017 0.000 0.810 47 E CB -0.004 29.709 29.700 0.020 0.000 0.742 47 E HN 0.489 nan 8.360 nan 0.000 0.466 48 R N -1.341 119.166 120.500 0.011 0.000 2.300 48 R HA 0.108 4.449 4.340 0.000 0.000 0.199 48 R C 1.039 177.345 176.300 0.009 0.000 0.920 48 R CA 0.489 56.594 56.100 0.009 0.000 1.046 48 R CB 0.663 30.967 30.300 0.008 0.000 0.984 48 R HN 0.196 nan 8.270 nan 0.000 0.493 49 G N 1.541 110.347 108.800 0.010 0.000 2.221 49 G HA2 -0.331 3.629 3.960 0.000 0.000 0.265 49 G HA3 -0.331 3.629 3.960 0.000 0.000 0.265 49 G C 0.517 175.423 174.900 0.009 0.000 1.041 49 G CA 0.519 45.625 45.100 0.011 0.000 0.807 49 G HN 0.412 nan 8.290 nan 0.000 0.502 50 Q N -0.534 119.271 119.800 0.008 0.000 2.250 50 Q HA 0.450 4.790 4.340 0.000 0.000 0.200 50 Q C 1.866 177.871 176.000 0.008 0.000 0.941 50 Q CA 0.682 56.490 55.803 0.007 0.000 0.872 50 Q CB 0.271 29.013 28.738 0.006 0.000 0.965 50 Q HN 0.878 nan 8.270 nan 0.000 0.480 51 A N 1.209 124.034 122.820 0.009 0.000 2.425 51 A HA 0.094 4.414 4.320 0.000 0.000 0.249 51 A C 0.607 178.199 177.584 0.012 0.000 1.084 51 A CA -0.151 51.892 52.037 0.010 0.000 0.781 51 A CB 0.416 19.422 19.000 0.010 0.000 1.019 51 A HN 0.029 nan 8.150 nan 0.000 0.490 52 K N 0.583 120.990 120.400 0.011 0.000 2.313 52 K HA 0.223 4.543 4.320 0.000 0.000 0.197 52 K C -0.333 176.276 176.600 0.014 0.000 1.061 52 K CA 0.407 56.700 56.287 0.011 0.000 0.980 52 K CB -0.137 32.367 32.500 0.006 0.000 0.888 52 K HN 0.531 nan 8.250 nan 0.000 0.502 53 L N 0.584 121.816 121.223 0.015 0.000 2.455 53 L HA 0.413 4.753 4.340 0.000 0.000 0.264 53 L C -1.552 175.332 176.870 0.023 0.000 0.968 53 L CA -0.847 54.005 54.840 0.020 0.000 0.827 53 L CB 2.387 44.453 42.059 0.012 0.000 1.317 53 L HN -0.251 nan 8.230 nan 0.000 0.407 54 V N 5.779 125.716 119.914 0.039 0.000 2.459 54 V HA 0.546 4.666 4.120 0.000 0.000 0.295 54 V C -0.443 175.659 176.094 0.014 0.000 1.029 54 V CA -0.344 61.971 62.300 0.025 0.000 0.874 54 V CB 1.702 33.538 31.823 0.023 0.000 0.985 54 V HN 0.597 nan 8.190 nan 0.000 0.438 55 I N 6.255 126.822 120.570 -0.005 0.000 2.362 55 I HA 0.526 4.696 4.170 0.000 0.000 0.289 55 I C -0.342 175.767 176.117 -0.014 0.000 0.994 55 I CA 0.044 61.337 61.300 -0.011 0.000 1.158 55 I CB 1.449 39.455 38.000 0.011 0.000 1.315 55 I HN 0.379 nan 8.210 nan 0.000 0.451 56 I N 5.157 125.710 120.570 -0.028 0.000 2.465 56 I HA 0.687 4.857 4.170 0.000 0.000 0.291 56 I C 0.235 176.472 176.117 0.201 0.000 1.014 56 I CA -0.828 60.506 61.300 0.057 0.000 1.093 56 I CB 1.873 39.897 38.000 0.040 0.000 1.267 56 I HN 0.635 nan 8.210 nan 0.000 0.431 57 A N 4.440 127.374 122.820 0.190 0.000 2.351 57 A HA 0.346 4.666 4.320 0.000 0.000 0.257 57 A C 0.624 178.386 177.584 0.298 0.000 1.087 57 A CA -0.196 51.960 52.037 0.199 0.000 0.798 57 A CB 0.343 19.418 19.000 0.124 0.000 1.033 57 A HN 0.873 nan 8.150 nan 0.000 0.488 58 E N -0.142 120.169 120.200 0.186 0.000 2.472 58 E HA -0.029 4.321 4.350 0.000 0.000 0.196 58 E C -0.412 176.248 176.600 0.100 0.000 1.033 58 E CA 0.503 56.947 56.400 0.074 0.000 0.886 58 E CB 0.290 29.948 29.700 -0.070 0.000 0.944 58 E HN 0.778 nan 8.360 nan 0.000 0.492 59 D N 0.164 120.642 120.400 0.131 0.000 2.670 59 D HA 0.036 4.676 4.640 0.000 0.000 0.255 59 D C -0.036 176.329 176.300 0.109 0.000 1.286 59 D CA -0.334 53.724 54.000 0.097 0.000 0.830 59 D CB -0.097 40.736 40.800 0.054 0.000 1.065 59 D HN -0.197 nan 8.370 nan 0.000 0.486 60 V N 0.990 121.001 119.914 0.162 0.000 2.572 60 V HA 0.055 4.175 4.120 0.000 0.000 0.291 60 V C 0.972 177.103 176.094 0.060 0.000 1.039 60 V CA 0.035 62.382 62.300 0.077 0.000 1.055 60 V CB 1.510 33.330 31.823 -0.005 0.000 0.969 60 V HN 0.156 nan 8.190 nan 0.000 0.482 61 Q N 3.512 123.328 119.800 0.028 0.000 2.186 61 Q HA 0.317 4.657 4.340 0.000 0.000 0.241 61 Q C -2.251 173.755 176.000 0.010 0.000 0.849 61 Q CA -0.937 54.881 55.803 0.025 0.000 1.053 61 Q CB 0.666 29.418 28.738 0.024 0.000 1.146 61 Q HN 0.741 nan 8.270 nan 0.000 0.475 62 P HA 0.387 nan 4.420 nan 0.000 0.310 62 P C 0.063 177.345 177.300 -0.029 0.000 1.553 62 P CA -0.454 62.642 63.100 -0.007 0.000 1.179 62 P CB 1.861 33.551 31.700 -0.017 0.000 1.175 63 E N 0.862 121.067 120.200 0.009 0.000 2.187 63 E HA -0.260 4.090 4.350 0.000 0.000 0.199 63 E C 0.538 177.007 176.600 -0.218 0.000 1.004 63 E CA 1.480 57.875 56.400 -0.009 0.000 0.813 63 E CB 0.062 29.878 29.700 0.193 0.000 0.736 63 E HN 0.577 nan 8.360 nan 0.000 0.468 64 E N 0.283 120.422 120.200 -0.101 0.000 2.478 64 E HA -0.058 4.292 4.350 0.000 0.000 0.198 64 E C 1.669 178.209 176.600 -0.101 0.000 1.046 64 E CA 0.248 56.593 56.400 -0.091 0.000 0.870 64 E CB 0.001 29.680 29.700 -0.036 0.000 0.818 64 E HN 0.325 nan 8.360 nan 0.000 0.527 65 I N 0.228 120.723 120.570 -0.125 0.000 2.361 65 I HA -0.205 3.965 4.170 0.000 0.000 0.251 65 I C 1.718 177.814 176.117 -0.035 0.000 1.133 65 I CA 1.134 62.386 61.300 -0.081 0.000 1.413 65 I CB 0.002 37.957 38.000 -0.076 0.000 1.073 65 I HN 0.142 nan 8.210 nan 0.000 0.424 66 V N -3.335 116.473 119.914 -0.177 0.000 3.528 66 V HA 0.387 4.507 4.120 0.000 0.000 0.294 66 V C 2.169 178.127 176.094 -0.226 0.000 1.404 66 V CA 0.446 62.635 62.300 -0.186 0.000 1.065 66 V CB -0.149 31.509 31.823 -0.275 0.000 0.904 66 V HN 0.173 nan 8.190 nan 0.000 0.435 67 A N 2.015 124.723 122.820 -0.187 0.000 2.032 67 A HA -0.254 4.066 4.320 0.000 0.000 0.221 67 A C 2.137 179.707 177.584 -0.024 0.000 1.165 67 A CA 2.192 54.178 52.037 -0.085 0.000 0.645 67 A CB -0.998 17.985 19.000 -0.027 0.000 0.807 67 A HN 0.956 nan 8.150 nan 0.000 0.453 68 H N -0.822 118.189 119.070 -0.099 0.000 2.502 68 H HA 0.115 4.671 4.556 0.000 0.000 0.283 68 H C 1.721 176.988 175.328 -0.100 0.000 1.015 68 H CA 1.049 57.050 56.048 -0.078 0.000 1.298 68 H CB -0.716 29.007 29.762 -0.066 0.000 1.411 68 H HN 0.452 nan 8.280 nan 0.000 0.556 69 L N 0.733 121.528 121.223 -0.714 0.000 2.017 69 L HA -0.059 4.281 4.340 0.000 0.000 0.208 69 L C -0.242 176.340 176.870 -0.481 0.000 1.073 69 L CA 1.162 55.638 54.840 -0.607 0.000 0.745 69 L CB -1.534 40.199 42.059 -0.544 0.000 0.894 69 L HN 0.288 nan 8.230 nan 0.000 0.432 70 P HA -0.206 nan 4.420 nan 0.000 0.214 70 P C 1.986 179.131 177.300 -0.259 0.000 1.163 70 P CA 1.487 64.196 63.100 -0.652 0.000 0.889 70 P CB 0.012 31.503 31.700 -0.349 0.000 0.790 71 L N -1.621 119.525 121.223 -0.129 0.000 2.043 71 L HA -0.204 4.136 4.340 0.000 0.000 0.212 71 L C 2.576 179.426 176.870 -0.032 0.000 1.075 71 L CA 1.472 56.291 54.840 -0.036 0.000 0.752 71 L CB -0.936 41.121 42.059 -0.002 0.000 0.891 71 L HN 0.013 nan 8.230 nan 0.000 0.432 72 L N -1.245 119.936 121.223 -0.070 0.000 2.072 72 L HA -0.217 4.123 4.340 0.000 0.000 0.205 72 L C 2.630 179.482 176.870 -0.031 0.000 1.079 72 L CA 0.956 55.774 54.840 -0.037 0.000 0.752 72 L CB -0.112 41.922 42.059 -0.042 0.000 0.906 72 L HN 0.403 nan 8.230 nan 0.000 0.436 73 C N -0.192 119.067 119.300 -0.069 0.000 2.435 73 C HA -0.136 4.324 4.460 0.000 0.000 0.279 73 C C 2.226 177.265 174.990 0.082 0.000 1.321 73 C CA 0.568 59.592 59.018 0.009 0.000 1.752 73 C CB -0.757 26.995 27.740 0.021 0.000 1.959 73 C HN 0.554 nan 8.230 nan 0.000 0.500 74 D N 0.494 120.945 120.400 0.085 0.000 2.183 74 D HA -0.076 4.564 4.640 0.000 0.000 0.203 74 D C 2.123 178.462 176.300 0.065 0.000 0.969 74 D CA 0.925 54.991 54.000 0.109 0.000 0.842 74 D CB -0.377 40.497 40.800 0.123 0.000 0.957 74 D HN 0.586 nan 8.370 nan 0.000 0.484 75 E N 0.238 120.464 120.200 0.043 0.000 2.072 75 E HA -0.082 4.268 4.350 0.000 0.000 0.191 75 E C 1.507 178.126 176.600 0.030 0.000 0.985 75 E CA 0.738 57.158 56.400 0.033 0.000 0.801 75 E CB 0.203 29.918 29.700 0.025 0.000 0.750 75 E HN 0.054 nan 8.360 nan 0.000 0.452 76 K N 0.408 120.827 120.400 0.031 0.000 2.404 76 K HA 0.065 4.385 4.320 0.000 0.000 0.194 76 K C -0.137 176.483 176.600 0.034 0.000 1.023 76 K CA 0.117 56.420 56.287 0.028 0.000 1.094 76 K CB 0.570 33.084 32.500 0.022 0.000 0.841 76 K HN 0.031 nan 8.250 nan 0.000 0.523 77 K N 0.806 121.233 120.400 0.046 0.000 3.096 77 K HA -0.182 4.138 4.320 0.000 0.000 0.266 77 K C -0.352 176.278 176.600 0.050 0.000 1.043 77 K CA 0.678 56.995 56.287 0.050 0.000 0.758 77 K CB -2.186 30.334 32.500 0.033 0.000 1.260 77 K HN 0.233 nan 8.250 nan 0.000 0.481 78 I N 2.185 122.796 120.570 0.069 0.000 2.321 78 I HA 0.215 4.385 4.170 0.000 0.000 0.291 78 I C -1.650 174.538 176.117 0.117 0.000 0.998 78 I CA -2.401 58.940 61.300 0.069 0.000 1.227 78 I CB 1.083 39.115 38.000 0.054 0.000 1.368 78 I HN -0.108 nan 8.210 nan 0.000 0.466 79 P HA 0.123 nan 4.420 nan 0.000 0.271 79 P C -1.526 175.833 177.300 0.098 0.000 1.218 79 P CA 0.096 63.217 63.100 0.034 0.000 0.780 79 P CB 0.422 32.103 31.700 -0.032 0.000 0.901 80 Y N -0.284 120.027 120.300 0.019 0.000 2.545 80 Y HA 0.798 5.349 4.550 0.000 0.000 0.348 80 Y C -1.114 174.759 175.900 -0.045 0.000 1.002 80 Y CA -1.424 56.640 58.100 -0.060 0.000 1.039 80 Y CB 1.160 39.532 38.460 -0.145 0.000 1.271 80 Y HN 0.119 nan 8.280 nan 0.000 0.467 81 V N 1.711 121.584 119.914 -0.068 0.000 3.078 81 V HA 0.427 4.547 4.120 0.000 0.000 0.311 81 V C -1.371 174.544 176.094 -0.297 0.000 1.138 81 V CA -1.306 60.927 62.300 -0.112 0.000 1.007 81 V CB 2.173 34.014 31.823 0.029 0.000 1.045 81 V HN 0.806 nan 8.190 nan 0.000 0.432 82 Y N 1.341 121.676 120.300 0.059 0.000 2.420 82 Y HA 0.752 5.302 4.550 0.000 0.000 0.334 82 Y C 0.233 176.153 175.900 0.033 0.000 1.094 82 Y CA -0.892 57.220 58.100 0.021 0.000 1.126 82 Y CB 2.002 40.421 38.460 -0.068 0.000 1.217 82 Y HN 0.534 nan 8.280 nan 0.000 0.462 83 V N -1.317 118.711 119.914 0.190 0.000 3.046 83 V HA 0.534 4.654 4.120 0.000 0.000 0.316 83 V C 0.409 176.565 176.094 0.105 0.000 1.104 83 V CA -0.365 62.007 62.300 0.119 0.000 1.006 83 V CB 1.600 33.472 31.823 0.082 0.000 1.058 83 V HN 0.866 nan 8.190 nan 0.000 0.440 84 S N 0.433 116.173 115.700 0.066 0.000 2.425 84 S HA 0.092 4.562 4.470 0.000 0.000 0.225 84 S C 1.077 175.702 174.600 0.043 0.000 1.024 84 S CA 0.804 59.029 58.200 0.041 0.000 0.951 84 S CB -0.101 63.112 63.200 0.023 0.000 0.796 84 S HN 1.156 nan 8.310 nan 0.000 0.498 85 S N 1.405 117.132 115.700 0.045 0.000 2.454 85 S HA 0.412 4.882 4.470 0.000 0.000 0.306 85 S C 0.773 175.401 174.600 0.046 0.000 1.100 85 S CA -0.888 57.336 58.200 0.040 0.000 1.087 85 S CB 1.383 64.601 63.200 0.030 0.000 1.019 85 S HN 0.517 nan 8.310 nan 0.000 0.480 86 K N 4.176 124.605 120.400 0.047 0.000 2.116 86 K HA 0.070 4.390 4.320 0.000 0.000 0.203 86 K C 1.752 178.371 176.600 0.032 0.000 1.052 86 K CA 0.689 57.002 56.287 0.044 0.000 0.952 86 K CB -0.145 32.382 32.500 0.045 0.000 0.729 86 K HN 0.482 nan 8.250 nan 0.000 0.446 87 K N 0.769 121.185 120.400 0.027 0.000 2.057 87 K HA -0.065 4.255 4.320 0.000 0.000 0.207 87 K C 2.231 178.843 176.600 0.021 0.000 1.049 87 K CA 1.230 57.530 56.287 0.021 0.000 0.931 87 K CB -0.200 32.311 32.500 0.018 0.000 0.714 87 K HN 0.307 nan 8.250 nan 0.000 0.440 88 A N 0.899 123.733 122.820 0.024 0.000 1.933 88 A HA -0.148 4.172 4.320 0.000 0.000 0.218 88 A C 1.968 179.567 177.584 0.024 0.000 1.175 88 A CA 1.143 53.194 52.037 0.023 0.000 0.628 88 A CB -0.443 18.572 19.000 0.025 0.000 0.814 88 A HN 0.322 nan 8.150 nan 0.000 0.444 89 L N -0.108 121.132 121.223 0.029 0.000 2.109 89 L HA 0.091 4.431 4.340 0.000 0.000 0.207 89 L C 2.342 179.225 176.870 0.022 0.000 1.086 89 L CA 2.157 57.014 54.840 0.028 0.000 0.760 89 L CB -1.032 41.048 42.059 0.036 0.000 0.910 89 L HN 0.276 nan 8.230 nan 0.000 0.437 90 G N -1.198 107.614 108.800 0.021 0.000 2.402 90 G HA2 -0.216 3.744 3.960 0.000 0.000 0.216 90 G HA3 -0.216 3.744 3.960 0.000 0.000 0.216 90 G C 1.448 176.356 174.900 0.014 0.000 1.162 90 G CA 0.637 45.747 45.100 0.016 0.000 0.777 90 G HN 0.504 nan 8.290 nan 0.000 0.539 91 E N 0.402 120.611 120.200 0.014 0.000 2.274 91 E HA 0.077 4.427 4.350 0.000 0.000 0.194 91 E C 2.824 179.431 176.600 0.012 0.000 0.996 91 E CA 0.436 56.843 56.400 0.012 0.000 0.840 91 E CB -0.042 29.665 29.700 0.012 0.000 0.772 91 E HN 0.419 nan 8.360 nan 0.000 0.491 92 A N 0.746 123.575 122.820 0.014 0.000 1.855 92 A HA -0.184 4.136 4.320 0.000 0.000 0.215 92 A C 2.280 179.871 177.584 0.012 0.000 1.191 92 A CA 0.988 53.033 52.037 0.014 0.000 0.613 92 A CB -0.834 18.175 19.000 0.016 0.000 0.829 92 A HN 0.373 nan 8.150 nan 0.000 0.442 93 C N -0.952 118.355 119.300 0.012 0.000 2.421 93 C HA 0.244 4.704 4.460 0.000 0.000 0.296 93 C C 1.962 176.958 174.990 0.009 0.000 1.470 93 C CA 0.804 59.828 59.018 0.011 0.000 1.779 93 C CB -1.674 26.073 27.740 0.011 0.000 1.715 93 C HN 1.213 nan 8.230 nan 0.000 0.564 94 G N -0.453 108.352 108.800 0.009 0.000 2.130 94 G HA2 -0.192 3.768 3.960 0.000 0.000 0.216 94 G HA3 -0.192 3.768 3.960 0.000 0.000 0.216 94 G C -0.191 174.713 174.900 0.007 0.000 0.999 94 G CA -0.114 44.990 45.100 0.007 0.000 0.686 94 G HN 0.501 nan 8.290 nan 0.000 0.515 95 L N -0.978 120.250 121.223 0.008 0.000 2.322 95 L HA 0.571 4.911 4.340 0.000 0.000 0.269 95 L C 1.268 178.143 176.870 0.008 0.000 1.012 95 L CA -0.941 53.903 54.840 0.007 0.000 0.815 95 L CB 1.623 43.687 42.059 0.008 0.000 1.295 95 L HN 0.063 nan 8.230 nan 0.000 0.438 96 Q N 0.417 120.221 119.800 0.007 0.000 2.282 96 Q HA 0.203 4.543 4.340 0.000 0.000 0.206 96 Q C -0.504 175.501 176.000 0.007 0.000 0.878 96 Q CA -0.039 55.768 55.803 0.007 0.000 0.944 96 Q CB 0.933 29.674 28.738 0.006 0.000 1.100 96 Q HN 0.511 nan 8.270 nan 0.000 0.509 97 V N -0.922 118.996 119.914 0.008 0.000 3.103 97 V HA 0.686 4.806 4.120 0.000 0.000 0.318 97 V C 0.181 176.281 176.094 0.010 0.000 1.114 97 V CA -1.309 60.996 62.300 0.008 0.000 1.020 97 V CB 1.360 33.187 31.823 0.007 0.000 1.085 97 V HN 0.095 nan 8.190 nan 0.000 0.446 98 A N 0.543 123.370 122.820 0.011 0.000 2.366 98 A HA 0.609 4.929 4.320 0.000 0.000 0.250 98 A C 0.266 177.859 177.584 0.014 0.000 1.099 98 A CA 0.244 52.290 52.037 0.015 0.000 0.794 98 A CB 0.458 19.467 19.000 0.016 0.000 1.056 98 A HN 0.992 nan 8.150 nan 0.000 0.499 99 T N -1.109 113.456 114.554 0.018 0.000 2.952 99 T HA 0.517 4.867 4.350 0.000 0.000 0.305 99 T C 0.675 175.389 174.700 0.022 0.000 1.064 99 T CA 0.227 62.337 62.100 0.017 0.000 1.008 99 T CB 1.357 70.234 68.868 0.015 0.000 1.078 99 T HN 1.188 nan 8.240 nan 0.000 0.459 100 A N 3.106 125.936 122.820 0.017 0.000 1.970 100 A HA 0.442 4.762 4.320 0.000 0.000 0.216 100 A C 0.948 178.545 177.584 0.022 0.000 1.170 100 A CA 1.078 53.127 52.037 0.019 0.000 0.645 100 A CB -0.223 18.776 19.000 -0.001 0.000 0.816 100 A HN 1.271 nan 8.150 nan 0.000 0.447 101 S N -3.192 112.514 115.700 0.011 0.000 2.565 101 S HA 0.771 5.241 4.470 0.000 0.000 0.269 101 S C -0.703 173.898 174.600 0.002 0.000 1.153 101 S CA -0.132 58.069 58.200 0.003 0.000 0.835 101 S CB 1.266 64.452 63.200 -0.024 0.000 1.122 101 S HN 1.568 nan 8.310 nan 0.000 0.462 102 A N 0.465 123.285 122.820 -0.000 0.000 2.593 102 A HA 1.040 5.360 4.320 0.000 0.000 0.290 102 A C -0.878 176.705 177.584 -0.001 0.000 1.126 102 A CA -0.590 51.448 52.037 0.002 0.000 0.695 102 A CB 1.140 20.145 19.000 0.009 0.000 1.290 102 A HN 2.254 nan 8.150 nan 0.000 0.414 103 A N 0.220 123.041 122.820 0.002 0.000 2.486 103 A HA 0.724 5.044 4.320 0.000 0.000 0.300 103 A C -1.160 176.428 177.584 0.006 0.000 1.048 103 A CA -0.336 51.703 52.037 0.003 0.000 0.696 103 A CB 0.802 19.802 19.000 0.001 0.000 1.278 103 A HN 0.771 nan 8.150 nan 0.000 0.405 104 I N 3.325 123.899 120.570 0.007 0.000 2.321 104 I HA 0.223 4.393 4.170 0.000 0.000 0.291 104 I C 0.665 176.786 176.117 0.007 0.000 0.998 104 I CA -0.255 61.049 61.300 0.007 0.000 1.227 104 I CB 1.276 39.281 38.000 0.007 0.000 1.368 104 I HN 0.683 nan 8.210 nan 0.000 0.466 105 L N 4.519 125.746 121.223 0.006 0.000 2.221 105 L HA 0.260 4.600 4.340 0.000 0.000 0.202 105 L C 0.289 177.162 176.870 0.005 0.000 1.074 105 L CA 0.747 55.591 54.840 0.006 0.000 0.795 105 L CB -0.043 42.019 42.059 0.005 0.000 0.960 105 L HN 0.579 nan 8.230 nan 0.000 0.458 106 E N -0.550 119.653 120.200 0.004 0.000 2.241 106 E HA 0.198 4.548 4.350 0.000 0.000 0.263 106 E C -1.947 174.655 176.600 0.004 0.000 0.882 106 E CA -1.591 54.811 56.400 0.004 0.000 0.769 106 E CB 2.451 32.153 29.700 0.003 0.000 1.185 106 E HN -0.124 nan 8.360 nan 0.000 0.415 107 P HA -0.055 nan 4.420 nan 0.000 0.220 107 P C 0.875 178.177 177.300 0.003 0.000 1.152 107 P CA 1.149 64.251 63.100 0.003 0.000 0.812 107 P CB 0.280 31.982 31.700 0.002 0.000 0.792 108 G N 0.752 109.553 108.800 0.002 0.000 2.629 108 G HA2 -0.352 3.608 3.960 0.000 0.000 0.313 108 G HA3 -0.352 3.608 3.960 0.000 0.000 0.313 108 G C 0.351 175.253 174.900 0.002 0.000 1.217 108 G CA 0.348 45.449 45.100 0.002 0.000 0.994 108 G HN 0.354 nan 8.290 nan 0.000 0.549 109 E N 1.993 122.194 120.200 0.002 0.000 2.424 109 E HA 0.455 4.805 4.350 0.000 0.000 0.237 109 E C 1.109 177.710 176.600 0.002 0.000 1.381 109 E CA 0.407 56.808 56.400 0.002 0.000 1.587 109 E CB -0.094 29.607 29.700 0.002 0.000 1.398 109 E HN 0.842 nan 8.360 nan 0.000 0.439 110 A N 0.198 123.019 122.820 0.002 0.000 2.701 110 A HA 0.103 4.423 4.320 0.000 0.000 0.241 110 A C 1.489 179.074 177.584 0.001 0.000 1.231 110 A CA -0.371 51.667 52.037 0.002 0.000 1.003 110 A CB 0.349 19.351 19.000 0.004 0.000 1.281 110 A HN 0.029 nan 8.150 nan 0.000 0.600 111 K N 0.791 121.191 120.400 0.001 0.000 2.034 111 K HA -0.225 4.095 4.320 0.000 0.000 0.214 111 K C 0.966 177.565 176.600 -0.002 0.000 1.051 111 K CA 2.077 58.363 56.287 -0.001 0.000 0.931 111 K CB -0.107 32.392 32.500 -0.001 0.000 0.715 111 K HN 0.449 nan 8.250 nan 0.000 0.446 112 D N 0.660 121.058 120.400 -0.002 0.000 2.144 112 D HA -0.152 4.488 4.640 0.000 0.000 0.199 112 D C 1.859 178.157 176.300 -0.003 0.000 0.984 112 D CA 0.696 54.695 54.000 -0.003 0.000 0.834 112 D CB -0.159 40.639 40.800 -0.002 0.000 0.955 112 D HN 0.061 nan 8.370 nan 0.000 0.465 113 L N 0.593 121.816 121.223 -0.001 0.000 2.093 113 L HA -0.095 4.245 4.340 0.000 0.000 0.208 113 L C 2.205 179.074 176.870 -0.001 0.000 1.085 113 L CA 1.189 56.029 54.840 -0.000 0.000 0.755 113 L CB -0.421 41.639 42.059 0.002 0.000 0.904 113 L HN -0.146 nan 8.230 nan 0.000 0.435 114 V N -0.349 119.565 119.914 -0.001 0.000 2.307 114 V HA -0.241 3.879 4.120 0.000 0.000 0.245 114 V C 2.209 178.299 176.094 -0.007 0.000 1.045 114 V CA 1.863 64.161 62.300 -0.002 0.000 1.024 114 V CB -0.671 31.151 31.823 -0.001 0.000 0.651 114 V HN 0.415 nan 8.190 nan 0.000 0.449 115 D N -0.445 119.951 120.400 -0.008 0.000 2.182 115 D HA -0.187 4.454 4.640 0.000 0.000 0.201 115 D C 2.165 178.455 176.300 -0.016 0.000 0.986 115 D CA 1.118 55.111 54.000 -0.012 0.000 0.847 115 D CB -0.062 40.732 40.800 -0.010 0.000 0.942 115 D HN 0.525 nan 8.370 nan 0.000 0.467 116 E N 0.203 120.395 120.200 -0.013 0.000 2.107 116 E HA -0.096 4.254 4.350 0.000 0.000 0.191 116 E C 2.310 178.899 176.600 -0.019 0.000 0.982 116 E CA 0.309 56.700 56.400 -0.015 0.000 0.809 116 E CB 0.116 29.810 29.700 -0.010 0.000 0.756 116 E HN 0.284 nan 8.360 nan 0.000 0.459 117 I N 1.506 122.067 120.570 -0.015 0.000 2.163 117 I HA -0.254 3.916 4.170 0.000 0.000 0.240 117 I C 2.635 178.732 176.117 -0.033 0.000 1.081 117 I CA 0.933 62.224 61.300 -0.015 0.000 1.353 117 I CB -0.438 37.560 38.000 -0.002 0.000 1.054 117 I HN 0.200 nan 8.210 nan 0.000 0.407 118 I N -1.042 119.508 120.570 -0.034 0.000 3.010 118 I HA -0.180 3.990 4.170 0.000 0.000 0.271 118 I C 1.935 178.012 176.117 -0.067 0.000 1.293 118 I CA 1.523 62.793 61.300 -0.050 0.000 1.452 118 I CB -0.326 37.653 38.000 -0.036 0.000 1.082 118 I HN 0.125 nan 8.210 nan 0.000 0.484 119 K N 0.380 120.746 120.400 -0.057 0.000 2.335 119 K HA 0.197 4.517 4.320 0.000 0.000 0.195 119 K C 2.188 178.745 176.600 -0.072 0.000 1.058 119 K CA -0.097 56.153 56.287 -0.061 0.000 0.988 119 K CB 0.143 32.618 32.500 -0.043 0.000 0.880 119 K HN 0.170 nan 8.250 nan 0.000 0.513 120 R N 0.959 121.420 120.500 -0.066 0.000 2.090 120 R HA -0.066 4.274 4.340 0.000 0.000 0.228 120 R C 2.183 178.412 176.300 -0.117 0.000 1.110 120 R CA 1.435 57.494 56.100 -0.070 0.000 0.973 120 R CB -0.048 30.228 30.300 -0.040 0.000 0.869 120 R HN 0.134 nan 8.270 nan 0.000 0.440 121 V N -1.006 118.817 119.914 -0.152 0.000 2.809 121 V HA -0.073 4.047 4.120 0.000 0.000 0.256 121 V C 1.503 177.367 176.094 -0.383 0.000 1.080 121 V CA 1.414 63.532 62.300 -0.302 0.000 1.102 121 V CB -0.462 31.192 31.823 -0.282 0.000 0.705 121 V HN 0.120 nan 8.190 nan 0.000 0.475 122 N N 1.054 119.612 118.700 -0.238 0.000 2.142 122 N HA -0.102 4.638 4.740 0.000 0.000 0.186 122 N C 1.854 177.260 175.510 -0.172 0.000 1.023 122 N CA 1.738 54.670 53.050 -0.197 0.000 0.852 122 N CB -0.257 38.154 38.487 -0.126 0.000 0.998 122 N HN 0.595 nan 8.380 nan 0.000 0.424 123 E N 0.999 121.115 120.200 -0.141 0.000 2.047 123 E HA -0.072 4.278 4.350 0.000 0.000 0.191 123 E C 1.774 178.302 176.600 -0.120 0.000 0.987 123 E CA 0.546 56.882 56.400 -0.106 0.000 0.799 123 E CB -0.434 29.220 29.700 -0.076 0.000 0.752 123 E HN 0.596 nan 8.360 nan 0.000 0.449 124 I N -1.616 118.862 120.570 -0.153 0.000 3.684 124 I HA 0.175 4.345 4.170 0.000 0.000 0.308 124 I C 1.543 177.521 176.117 -0.230 0.000 1.263 124 I CA 0.584 61.797 61.300 -0.146 0.000 1.174 124 I CB 0.031 37.970 38.000 -0.102 0.000 1.021 124 I HN -0.118 nan 8.210 nan 0.000 0.451 125 K N 0.622 120.869 120.400 -0.254 0.000 2.511 125 K HA 0.408 4.728 4.320 0.000 0.000 0.209 125 K C 0.895 177.418 176.600 -0.129 0.000 1.301 125 K CA 0.567 56.696 56.287 -0.263 0.000 0.967 125 K CB 0.851 33.111 32.500 -0.399 0.000 1.109 125 K HN 0.568 nan 8.250 nan 0.000 0.561 126 G N 0.487 109.223 108.800 -0.108 0.000 2.055 126 G HA2 -0.105 3.855 3.960 0.000 0.000 0.160 126 G HA3 -0.105 3.855 3.960 0.000 0.000 0.160 126 G C -0.894 173.967 174.900 -0.065 0.000 1.087 126 G CA -0.166 44.895 45.100 -0.066 0.000 1.269 126 G HN 0.064 nan 8.290 nan 0.000 0.461 127 K N -0.867 119.500 120.400 -0.054 0.000 3.126 127 K HA -0.179 4.141 4.320 0.000 0.000 0.255 127 K C 0.916 177.493 176.600 -0.038 0.000 1.579 127 K CA 3.250 59.507 56.287 -0.049 0.000 0.540 127 K CB -2.013 30.448 32.500 -0.064 0.000 0.812 127 K HN 2.920 nan 8.250 nan 0.000 0.690 128 T N 0.000 114.531 114.554 -0.038 0.000 3.816 128 T HA 0.000 4.350 4.350 0.000 0.000 0.228 128 T CA 0.000 62.082 62.100 -0.030 0.000 1.349 128 T CB 0.000 68.853 68.868 -0.025 0.000 0.612 128 T HN 0.000 nan 8.240 nan 0.000 0.658