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 2qbg_1_I DATA FIRST_RESID 1 DATA SEQUENCE AKKVQAYVKL QVAAGMANPS PPVGPALGQQ GVNIMEFCKA FNAKTDSIEK DATA SEQUENCE GLPIPVVITV YADRSFTFVT KTPPAAVLLK KAAGIKSGSG KPNKDKVGKI DATA SEQUENCE SRAQLQEIAQ TKAADMTGAD IEAMTRSIEG TARSMGLVVE D 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.580 177.584 -0.006 0.000 1.274 1 A CA 0.000 52.034 52.037 -0.005 0.000 0.836 1 A CB 0.000 18.997 19.000 -0.005 0.000 0.831 2 K N 0.383 120.779 120.400 -0.007 0.000 2.571 2 K HA 0.676 4.996 4.320 -0.000 0.000 0.252 2 K C -2.109 174.487 176.600 -0.006 0.000 0.956 2 K CA -0.449 55.833 56.287 -0.008 0.000 0.822 2 K CB 1.515 34.008 32.500 -0.013 0.000 1.286 2 K HN 0.260 nan 8.250 nan 0.000 0.439 3 K N 1.204 121.601 120.400 -0.005 0.000 2.762 3 K HA 0.395 4.715 4.320 -0.000 0.000 0.272 3 K C -1.512 175.085 176.600 -0.004 0.000 1.093 3 K CA -0.548 55.737 56.287 -0.002 0.000 1.048 3 K CB 2.108 34.607 32.500 -0.002 0.000 1.304 3 K HN 0.464 nan 8.250 nan 0.000 0.511 4 V N 2.250 122.163 119.914 -0.002 0.000 3.114 4 V HA 0.403 4.523 4.120 -0.000 0.000 0.308 4 V C -0.918 175.175 176.094 -0.001 0.000 1.168 4 V CA -0.801 61.497 62.300 -0.004 0.000 1.015 4 V CB 2.153 33.973 31.823 -0.004 0.000 1.050 4 V HN 0.840 nan 8.190 nan 0.000 0.433 5 Q N 4.241 124.037 119.800 -0.007 0.000 2.681 5 Q HA 0.383 4.723 4.340 -0.000 0.000 0.286 5 Q C 0.155 176.159 176.000 0.006 0.000 1.231 5 Q CA 0.508 56.305 55.803 -0.010 0.000 1.043 5 Q CB 0.107 28.834 28.738 -0.019 0.000 1.336 5 Q HN 2.494 nan 8.270 nan 0.000 0.516 6 A N -0.278 122.543 122.820 0.001 0.000 2.435 6 A HA -0.063 4.257 4.320 -0.000 0.000 0.686 6 A C -0.327 177.324 177.584 0.111 0.000 0.138 6 A CA 0.006 52.061 52.037 0.029 0.000 0.024 6 A CB -1.731 17.295 19.000 0.043 0.000 3.974 6 A HN 2.028 nan 8.150 nan 0.000 0.548 7 Y N -0.648 119.600 120.300 -0.086 0.000 2.903 7 Y HA -0.031 4.519 4.550 0.000 0.000 0.119 7 Y C 0.470 176.319 175.900 -0.085 0.000 1.882 7 Y CA 1.767 59.819 58.100 -0.080 0.000 1.019 7 Y CB -1.100 37.336 38.460 -0.041 0.000 1.646 7 Y HN 2.254 nan 8.280 nan 0.000 0.329 8 V N 1.879 121.669 119.914 -0.207 0.000 2.997 8 V HA 0.770 4.890 4.120 -0.000 0.000 0.311 8 V C 0.004 175.945 176.094 -0.255 0.000 1.066 8 V CA -1.078 61.110 62.300 -0.187 0.000 1.039 8 V CB 2.069 33.756 31.823 -0.226 0.000 1.081 8 V HN 0.482 nan 8.190 nan 0.000 0.467 9 K N 3.129 123.436 120.400 -0.155 0.000 2.468 9 K HA 0.841 5.161 4.320 -0.000 0.000 0.252 9 K C -1.626 174.906 176.600 -0.113 0.000 0.932 9 K CA -0.658 55.552 56.287 -0.128 0.000 0.794 9 K CB 2.108 34.586 32.500 -0.037 0.000 1.241 9 K HN 0.812 nan 8.250 nan 0.000 0.428 10 L N -1.559 119.596 121.223 -0.113 0.000 2.582 10 L HA 0.409 4.749 4.340 -0.000 0.000 0.257 10 L C -1.470 175.359 176.870 -0.069 0.000 0.974 10 L CA -0.854 53.927 54.840 -0.097 0.000 0.851 10 L CB 1.751 43.726 42.059 -0.140 0.000 1.424 10 L HN 0.518 nan 8.230 nan 0.000 0.412 11 Q N 1.510 121.285 119.800 -0.041 0.000 2.466 11 Q HA 0.671 5.011 4.340 -0.000 0.000 0.242 11 Q C -0.893 175.100 176.000 -0.012 0.000 1.046 11 Q CA -0.572 55.226 55.803 -0.008 0.000 0.841 11 Q CB 2.461 31.206 28.738 0.012 0.000 1.193 11 Q HN 0.605 nan 8.270 nan 0.000 0.508 12 V N 1.450 121.348 119.914 -0.027 0.000 2.667 12 V HA 0.780 4.900 4.120 -0.000 0.000 0.308 12 V C -0.101 176.066 176.094 0.121 0.000 1.048 12 V CA -0.568 61.724 62.300 -0.014 0.000 0.928 12 V CB 1.559 33.288 31.823 -0.157 0.000 1.004 12 V HN 0.867 nan 8.190 nan 0.000 0.444 13 A N 4.517 127.407 122.820 0.116 0.000 2.521 13 A HA 0.509 4.829 4.320 -0.000 0.000 0.237 13 A C 1.559 179.285 177.584 0.236 0.000 1.087 13 A CA 0.801 52.920 52.037 0.137 0.000 0.777 13 A CB -0.304 18.746 19.000 0.083 0.000 1.035 13 A HN 1.901 nan 8.150 nan 0.000 0.510 14 A N 1.070 123.969 122.820 0.131 0.000 1.821 14 A HA 0.268 4.588 4.320 -0.000 0.000 0.215 14 A C 1.645 179.223 177.584 -0.010 0.000 1.216 14 A CA 1.678 53.743 52.037 0.047 0.000 0.615 14 A CB -1.202 17.796 19.000 -0.002 0.000 0.862 14 A HN 1.859 nan 8.150 nan 0.000 0.450 15 G N -0.967 107.827 108.800 -0.009 0.000 3.727 15 G HA2 0.506 4.466 3.960 -0.000 0.000 0.301 15 G HA3 0.506 4.466 3.960 -0.000 0.000 0.301 15 G C -0.570 174.339 174.900 0.015 0.000 1.128 15 G CA 0.152 45.237 45.100 -0.025 0.000 1.545 15 G HN 0.465 nan 8.290 nan 0.000 0.555 16 M N 1.170 120.805 119.600 0.057 0.000 2.447 16 M HA 0.633 5.113 4.480 -0.000 0.000 0.292 16 M C -1.501 174.837 176.300 0.064 0.000 1.083 16 M CA -0.395 54.934 55.300 0.047 0.000 0.907 16 M CB 1.184 33.806 32.600 0.037 0.000 1.829 16 M HN 1.019 nan 8.290 nan 0.000 0.518 17 A N 3.238 126.071 122.820 0.022 0.000 2.544 17 A HA 0.796 5.116 4.320 -0.000 0.000 0.291 17 A C 0.078 177.657 177.584 -0.010 0.000 1.055 17 A CA 0.317 52.350 52.037 -0.007 0.000 0.651 17 A CB 0.898 19.861 19.000 -0.060 0.000 1.296 17 A HN 1.583 nan 8.150 nan 0.000 0.431 18 N N -1.974 116.722 118.700 -0.006 0.000 3.005 18 N HA -0.104 4.636 4.740 -0.000 0.000 0.170 18 N C -2.331 173.178 175.510 -0.002 0.000 1.356 18 N CA 1.182 54.234 53.050 0.003 0.000 1.242 18 N CB -2.069 36.420 38.487 0.003 0.000 1.010 18 N HN 0.508 nan 8.380 nan 0.000 0.597 19 P HA 0.038 nan 4.420 nan 0.000 0.264 19 P C 0.769 178.061 177.300 -0.013 0.000 1.179 19 P CA 0.557 63.652 63.100 -0.008 0.000 0.763 19 P CB 0.741 32.437 31.700 -0.007 0.000 0.806 20 S N 4.118 119.809 115.700 -0.014 0.000 2.338 20 S HA -0.056 4.414 4.470 -0.000 0.000 0.218 20 S C -0.761 173.824 174.600 -0.025 0.000 1.032 20 S CA 1.599 59.786 58.200 -0.020 0.000 0.999 20 S CB -1.597 61.592 63.200 -0.017 0.000 0.905 20 S HN 0.362 nan 8.310 nan 0.000 0.439 21 P HA -0.028 nan 4.420 nan 0.000 0.213 21 P C -1.432 175.852 177.300 -0.027 0.000 1.170 21 P CA 1.866 64.953 63.100 -0.022 0.000 0.902 21 P CB -0.954 30.736 31.700 -0.016 0.000 0.789 22 P HA -0.087 nan 4.420 nan 0.000 0.213 22 P C 1.153 178.428 177.300 -0.040 0.000 1.170 22 P CA 1.247 64.331 63.100 -0.027 0.000 0.893 22 P CB -0.252 31.436 31.700 -0.019 0.000 0.784 23 V N -2.231 117.660 119.914 -0.037 0.000 6.292 23 V HA 0.465 4.585 4.120 -0.000 0.000 0.171 23 V C 1.812 177.872 176.094 -0.056 0.000 1.422 23 V CA 0.347 62.618 62.300 -0.049 0.000 1.121 23 V CB -0.912 30.900 31.823 -0.019 0.000 2.044 23 V HN 0.328 nan 8.190 nan 0.000 0.328 24 G N 1.128 109.899 108.800 -0.048 0.000 2.699 24 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.347 24 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.347 24 G C -0.878 173.977 174.900 -0.075 0.000 1.225 24 G CA 1.194 46.262 45.100 -0.053 0.000 0.973 24 G HN 0.519 nan 8.290 nan 0.000 0.551 25 P HA -0.098 nan 4.420 nan 0.000 0.218 25 P C 2.242 179.492 177.300 -0.083 0.000 1.152 25 P CA 3.228 66.289 63.100 -0.065 0.000 0.857 25 P CB -0.429 31.242 31.700 -0.048 0.000 0.787 26 A N 0.236 123.003 122.820 -0.090 0.000 1.863 26 A HA -0.235 4.085 4.320 -0.000 0.000 0.218 26 A C 2.099 179.599 177.584 -0.140 0.000 1.233 26 A CA 2.645 54.618 52.037 -0.106 0.000 0.655 26 A CB -1.821 17.112 19.000 -0.113 0.000 0.839 26 A HN 0.341 nan 8.150 nan 0.000 0.454 27 L N -3.002 118.105 121.223 -0.193 0.000 2.529 27 L HA 0.354 4.694 4.340 -0.000 0.000 0.223 27 L C 2.120 178.852 176.870 -0.230 0.000 1.113 27 L CA 1.005 55.691 54.840 -0.256 0.000 0.861 27 L CB -0.893 40.923 42.059 -0.405 0.000 1.012 27 L HN 0.285 nan 8.230 nan 0.000 0.461 28 G N 0.617 109.312 108.800 -0.175 0.000 2.450 28 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.220 28 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.220 28 G C 1.437 176.271 174.900 -0.111 0.000 1.130 28 G CA 0.905 45.922 45.100 -0.137 0.000 0.760 28 G HN 0.574 nan 8.290 nan 0.000 0.557 29 Q N -0.224 119.515 119.800 -0.102 0.000 2.050 29 Q HA -0.132 4.208 4.340 -0.000 0.000 0.202 29 Q C 2.730 178.681 176.000 -0.082 0.000 0.980 29 Q CA 1.275 57.032 55.803 -0.078 0.000 0.840 29 Q CB -0.213 28.484 28.738 -0.069 0.000 0.898 29 Q HN 0.374 nan 8.270 nan 0.000 0.424 30 Q N -0.570 119.164 119.800 -0.109 0.000 2.234 30 Q HA -0.090 4.250 4.340 -0.000 0.000 0.206 30 Q C 1.285 177.225 176.000 -0.100 0.000 0.980 30 Q CA 1.457 57.195 55.803 -0.108 0.000 0.869 30 Q CB -0.076 28.571 28.738 -0.152 0.000 0.912 30 Q HN 0.627 nan 8.270 nan 0.000 0.436 31 G N -0.499 108.231 108.800 -0.117 0.000 2.141 31 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.164 31 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.164 31 G C -0.018 174.806 174.900 -0.127 0.000 1.009 31 G CA 0.031 45.078 45.100 -0.088 0.000 0.677 31 G HN 0.155 nan 8.290 nan 0.000 0.508 32 V N 0.473 120.238 119.914 -0.247 0.000 2.881 32 V HA 0.255 4.375 4.120 -0.000 0.000 0.303 32 V C 0.865 176.796 176.094 -0.271 0.000 1.070 32 V CA -0.270 61.761 62.300 -0.449 0.000 1.074 32 V CB 1.206 32.565 31.823 -0.774 0.000 1.012 32 V HN 0.402 nan 8.190 nan 0.000 0.482 33 N N 3.669 122.267 118.700 -0.171 0.000 2.521 33 N HA 0.212 4.952 4.740 -0.000 0.000 0.236 33 N C 0.841 176.398 175.510 0.078 0.000 1.067 33 N CA -0.637 52.456 53.050 0.072 0.000 0.939 33 N CB 0.713 39.371 38.487 0.285 0.000 1.201 33 N HN 0.520 nan 8.380 nan 0.000 0.511 34 I N 1.575 122.149 120.570 0.006 0.000 2.065 34 I HA -0.367 3.803 4.170 -0.000 0.000 0.236 34 I C 2.489 178.678 176.117 0.120 0.000 1.028 34 I CA 1.763 63.088 61.300 0.042 0.000 1.299 34 I CB -0.833 37.173 38.000 0.010 0.000 1.015 34 I HN 0.589 nan 8.210 nan 0.000 0.396 35 M N 0.890 120.547 119.600 0.094 0.000 2.151 35 M HA -0.273 4.207 4.480 -0.000 0.000 0.256 35 M C 2.293 178.671 176.300 0.130 0.000 1.072 35 M CA 2.066 57.420 55.300 0.089 0.000 1.090 35 M CB -0.854 31.788 32.600 0.070 0.000 1.294 35 M HN 0.322 nan 8.290 nan 0.000 0.415 36 E N -1.066 119.249 120.200 0.192 0.000 2.049 36 E HA -0.266 4.084 4.350 -0.000 0.000 0.198 36 E C 2.037 178.809 176.600 0.287 0.000 1.007 36 E CA 2.092 58.628 56.400 0.226 0.000 0.809 36 E CB -0.558 29.307 29.700 0.274 0.000 0.749 36 E HN 0.579 nan 8.360 nan 0.000 0.450 37 F N 1.436 121.556 119.950 0.284 0.000 2.134 37 F HA -0.235 4.292 4.527 -0.000 0.000 0.299 37 F C 2.629 178.465 175.800 0.059 0.000 1.097 37 F CA 1.567 59.669 58.000 0.169 0.000 1.264 37 F CB -1.051 37.990 39.000 0.069 0.000 1.001 37 F HN 0.233 nan 8.300 nan 0.000 0.479 38 C N 1.758 121.004 119.300 -0.090 0.000 2.367 38 C HA -0.244 4.216 4.460 -0.000 0.000 0.276 38 C C 2.928 177.842 174.990 -0.126 0.000 1.195 38 C CA 1.810 60.727 59.018 -0.168 0.000 1.756 38 C CB -1.193 26.530 27.740 -0.029 0.000 2.046 38 C HN 0.425 nan 8.230 nan 0.000 0.453 39 K N 0.676 121.054 120.400 -0.035 0.000 2.062 39 K HA 0.032 4.352 4.320 -0.000 0.000 0.205 39 K C 2.325 178.927 176.600 0.003 0.000 1.051 39 K CA 1.518 57.798 56.287 -0.011 0.000 0.941 39 K CB -1.021 31.490 32.500 0.018 0.000 0.719 39 K HN 0.627 nan 8.250 nan 0.000 0.440 40 A N 1.185 124.035 122.820 0.050 0.000 1.865 40 A HA -0.195 4.125 4.320 -0.000 0.000 0.217 40 A C 2.138 179.860 177.584 0.231 0.000 1.191 40 A CA 1.455 53.600 52.037 0.180 0.000 0.623 40 A CB -0.797 18.405 19.000 0.336 0.000 0.826 40 A HN 0.275 nan 8.150 nan 0.000 0.444 41 F N 1.673 121.491 119.950 -0.221 0.000 2.010 41 F HA -0.206 4.321 4.527 -0.000 0.000 0.296 41 F C 2.006 177.749 175.800 -0.095 0.000 1.146 41 F CA 2.196 60.044 58.000 -0.253 0.000 1.181 41 F CB -0.556 37.810 39.000 -1.057 0.000 0.965 41 F HN 0.231 nan 8.300 nan 0.000 0.480 42 N N 0.879 119.438 118.700 -0.235 0.000 2.417 42 N HA -0.187 4.553 4.740 -0.000 0.000 0.187 42 N C 1.827 177.223 175.510 -0.189 0.000 1.027 42 N CA 1.065 53.962 53.050 -0.255 0.000 0.891 42 N CB -0.604 37.827 38.487 -0.094 0.000 0.956 42 N HN 0.479 nan 8.380 nan 0.000 0.442 43 A N 1.558 124.309 122.820 -0.116 0.000 1.855 43 A HA -0.116 4.204 4.320 -0.000 0.000 0.215 43 A C 2.166 179.694 177.584 -0.093 0.000 1.191 43 A CA 1.286 53.282 52.037 -0.068 0.000 0.613 43 A CB -0.268 18.726 19.000 -0.010 0.000 0.829 43 A HN 0.210 nan 8.150 nan 0.000 0.442 44 K N -0.442 119.894 120.400 -0.106 0.000 2.228 44 K HA -0.051 4.269 4.320 -0.000 0.000 0.202 44 K C 1.991 178.485 176.600 -0.177 0.000 1.051 44 K CA 1.339 57.559 56.287 -0.112 0.000 0.960 44 K CB -0.252 32.202 32.500 -0.076 0.000 0.743 44 K HN 0.713 nan 8.250 nan 0.000 0.458 45 T N -0.341 114.022 114.554 -0.319 0.000 2.977 45 T HA -0.132 4.218 4.350 -0.000 0.000 0.271 45 T C 1.286 175.872 174.700 -0.189 0.000 1.105 45 T CA 1.111 63.000 62.100 -0.351 0.000 1.116 45 T CB -0.139 68.368 68.868 -0.601 0.000 0.878 45 T HN 0.052 nan 8.240 nan 0.000 0.509 46 D N 1.551 121.864 120.400 -0.146 0.000 2.097 46 D HA -0.045 4.595 4.640 -0.000 0.000 0.197 46 D C 2.433 178.691 176.300 -0.070 0.000 0.984 46 D CA 1.364 55.309 54.000 -0.091 0.000 0.826 46 D CB -0.234 40.522 40.800 -0.072 0.000 0.973 46 D HN 0.445 nan 8.370 nan 0.000 0.460 47 S N 0.664 116.322 115.700 -0.070 0.000 2.355 47 S HA -0.057 4.413 4.470 -0.000 0.000 0.222 47 S C 1.349 175.920 174.600 -0.048 0.000 1.031 47 S CA 0.033 58.203 58.200 -0.051 0.000 0.993 47 S CB 0.168 63.340 63.200 -0.047 0.000 0.859 47 S HN 0.241 nan 8.310 nan 0.000 0.453 48 I N 2.388 122.921 120.570 -0.062 0.000 2.938 48 I HA -0.009 4.161 4.170 -0.000 0.000 0.285 48 I C -0.068 176.024 176.117 -0.041 0.000 1.182 48 I CA -0.509 60.762 61.300 -0.047 0.000 1.388 48 I CB 0.486 38.453 38.000 -0.056 0.000 1.390 48 I HN 0.115 nan 8.210 nan 0.000 0.600 49 E N 6.246 126.433 120.200 -0.021 0.000 2.868 49 E HA -0.094 4.256 4.350 -0.000 0.000 0.246 49 E C -0.582 176.007 176.600 -0.018 0.000 0.962 49 E CA 0.667 57.059 56.400 -0.014 0.000 0.955 49 E CB -0.070 29.630 29.700 -0.000 0.000 0.903 49 E HN 0.363 nan 8.360 nan 0.000 0.524 50 K N 0.580 120.968 120.400 -0.021 0.000 2.218 50 K HA 0.310 4.630 4.320 -0.000 0.000 0.276 50 K C 1.079 177.676 176.600 -0.005 0.000 1.022 50 K CA 0.323 56.598 56.287 -0.021 0.000 0.946 50 K CB 0.985 33.471 32.500 -0.024 0.000 1.000 50 K HN 0.687 nan 8.250 nan 0.000 0.468 51 G N 1.753 110.555 108.800 0.003 0.000 2.176 51 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.253 51 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.253 51 G C -0.089 174.822 174.900 0.020 0.000 0.979 51 G CA -0.295 44.812 45.100 0.011 0.000 0.641 51 G HN 0.441 nan 8.290 nan 0.000 0.530 52 L N 2.254 123.491 121.223 0.023 0.000 2.287 52 L HA 0.417 4.757 4.340 -0.000 0.000 0.287 52 L C -1.860 175.043 176.870 0.055 0.000 1.022 52 L CA -2.200 52.660 54.840 0.033 0.000 0.814 52 L CB 1.758 43.833 42.059 0.027 0.000 1.217 52 L HN -0.065 nan 8.230 nan 0.000 0.420 53 P HA 0.036 nan 4.420 nan 0.000 0.264 53 P C -0.762 176.596 177.300 0.096 0.000 1.229 53 P CA 0.045 63.192 63.100 0.079 0.000 0.780 53 P CB 1.171 32.904 31.700 0.055 0.000 0.808 54 I N 6.921 127.582 120.570 0.151 0.000 2.362 54 I HA 0.346 4.516 4.170 -0.000 0.000 0.289 54 I C -2.495 173.740 176.117 0.196 0.000 0.994 54 I CA -3.532 57.871 61.300 0.171 0.000 1.158 54 I CB 2.364 40.481 38.000 0.194 0.000 1.315 54 I HN 0.136 nan 8.210 nan 0.000 0.451 55 P HA 0.114 nan 4.420 nan 0.000 0.282 55 P C -0.755 176.621 177.300 0.127 0.000 1.274 55 P CA 0.003 63.159 63.100 0.094 0.000 0.770 55 P CB 1.815 33.553 31.700 0.064 0.000 0.867 56 V N 5.245 125.215 119.914 0.094 0.000 2.628 56 V HA 0.373 4.493 4.120 -0.000 0.000 0.306 56 V C -0.658 175.444 176.094 0.013 0.000 1.045 56 V CA -0.872 61.517 62.300 0.148 0.000 0.905 56 V CB 2.327 34.302 31.823 0.253 0.000 0.997 56 V HN 0.217 nan 8.190 nan 0.000 0.436 57 V N 8.041 127.967 119.914 0.020 0.000 2.334 57 V HA 0.483 4.603 4.120 -0.000 0.000 0.281 57 V C 0.043 176.007 176.094 -0.217 0.000 1.016 57 V CA -0.371 61.834 62.300 -0.158 0.000 0.832 57 V CB 1.219 32.937 31.823 -0.174 0.000 0.999 57 V HN 0.695 nan 8.190 nan 0.000 0.439 58 I N 3.792 124.155 120.570 -0.345 0.000 2.353 58 I HA 0.397 4.567 4.170 -0.000 0.000 0.293 58 I C 0.395 176.256 176.117 -0.427 0.000 0.992 58 I CA 0.031 61.143 61.300 -0.313 0.000 1.268 58 I CB 1.810 39.489 38.000 -0.536 0.000 1.387 58 I HN 0.555 nan 8.210 nan 0.000 0.478 59 T N 6.297 120.679 114.554 -0.286 0.000 2.833 59 T HA 0.505 4.855 4.350 -0.000 0.000 0.297 59 T C -0.590 173.888 174.700 -0.370 0.000 1.015 59 T CA -0.448 61.483 62.100 -0.282 0.000 0.963 59 T CB 0.572 69.382 68.868 -0.098 0.000 0.955 59 T HN 0.239 nan 8.240 nan 0.000 0.449 60 V N 6.459 126.193 119.914 -0.300 0.000 2.644 60 V HA 0.537 4.657 4.120 -0.000 0.000 0.295 60 V C -0.570 175.342 176.094 -0.303 0.000 1.053 60 V CA -0.603 61.516 62.300 -0.301 0.000 0.987 60 V CB 0.862 32.589 31.823 -0.160 0.000 1.006 60 V HN 0.802 nan 8.190 nan 0.000 0.472 61 Y N 1.034 121.400 120.300 0.111 0.000 2.618 61 Y HA 0.615 5.165 4.550 -0.000 0.000 0.326 61 Y C 1.382 177.321 175.900 0.064 0.000 1.168 61 Y CA -0.512 57.637 58.100 0.083 0.000 1.269 61 Y CB 0.768 39.276 38.460 0.079 0.000 1.388 61 Y HN 0.552 nan 8.280 nan 0.000 0.528 62 A N -0.293 122.669 122.820 0.236 0.000 2.019 62 A HA -0.184 4.136 4.320 -0.000 0.000 0.219 62 A C 1.776 179.437 177.584 0.127 0.000 1.164 62 A CA 1.904 54.021 52.037 0.133 0.000 0.644 62 A CB -0.693 18.365 19.000 0.097 0.000 0.805 62 A HN 0.860 nan 8.150 nan 0.000 0.449 63 D N -0.843 119.659 120.400 0.171 0.000 2.378 63 D HA -0.143 4.497 4.640 -0.000 0.000 0.222 63 D C 0.816 177.207 176.300 0.151 0.000 0.980 63 D CA 0.752 54.839 54.000 0.145 0.000 0.907 63 D CB -0.092 40.803 40.800 0.158 0.000 0.899 63 D HN 0.477 nan 8.370 nan 0.000 0.527 64 R N -0.982 119.613 120.500 0.159 0.000 3.785 64 R HA -0.167 4.173 4.340 -0.000 0.000 0.476 64 R C 0.803 177.232 176.300 0.215 0.000 0.905 64 R CA 0.911 57.088 56.100 0.128 0.000 1.412 64 R CB -2.230 28.125 30.300 0.092 0.000 2.077 64 R HN 0.098 nan 8.270 nan 0.000 0.504 65 S N -0.107 115.757 115.700 0.273 0.000 2.633 65 S HA 0.634 5.104 4.470 -0.000 0.000 0.257 65 S C -0.144 174.691 174.600 0.393 0.000 1.265 65 S CA 0.055 58.456 58.200 0.335 0.000 0.980 65 S CB 0.503 63.860 63.200 0.262 0.000 1.017 65 S HN 0.291 nan 8.310 nan 0.000 0.577 66 F N -1.508 118.469 119.950 0.045 0.000 2.770 66 F HA 0.648 5.175 4.527 -0.000 0.000 0.313 66 F C -0.721 175.134 175.800 0.091 0.000 1.154 66 F CA -0.736 57.190 58.000 -0.124 0.000 0.923 66 F CB 0.982 39.881 39.000 -0.167 0.000 1.301 66 F HN 0.646 nan 8.300 nan 0.000 0.449 67 T N -0.335 114.309 114.554 0.149 0.000 2.896 67 T HA 0.894 5.244 4.350 -0.000 0.000 0.297 67 T C -1.363 173.547 174.700 0.349 0.000 1.108 67 T CA -0.738 61.481 62.100 0.198 0.000 1.004 67 T CB 2.368 71.323 68.868 0.145 0.000 1.159 67 T HN 1.373 nan 8.240 nan 0.000 0.499 68 F N -0.347 119.661 119.950 0.097 0.000 2.608 68 F HA 0.710 5.237 4.527 -0.000 0.000 0.309 68 F C -1.043 174.830 175.800 0.121 0.000 1.103 68 F CA -1.797 56.261 58.000 0.096 0.000 0.954 68 F CB 1.118 40.238 39.000 0.199 0.000 1.267 68 F HN 0.589 nan 8.300 nan 0.000 0.444 69 V N -0.205 119.807 119.914 0.163 0.000 2.357 69 V HA 0.623 4.743 4.120 -0.000 0.000 0.284 69 V C -0.131 176.078 176.094 0.191 0.000 1.018 69 V CA -0.389 61.971 62.300 0.099 0.000 0.841 69 V CB 0.657 32.527 31.823 0.078 0.000 0.991 69 V HN 1.096 nan 8.190 nan 0.000 0.437 70 T N 5.369 120.041 114.554 0.197 0.000 2.737 70 T HA 0.399 4.749 4.350 -0.000 0.000 0.296 70 T C 0.254 175.040 174.700 0.144 0.000 0.922 70 T CA -0.091 62.157 62.100 0.247 0.000 1.079 70 T CB 0.047 69.063 68.868 0.246 0.000 0.892 70 T HN 0.921 nan 8.240 nan 0.000 0.514 71 K N 2.529 123.013 120.400 0.140 0.000 2.617 71 K HA 0.477 4.797 4.320 -0.000 0.000 0.298 71 K C 0.423 177.075 176.600 0.085 0.000 0.984 71 K CA -0.809 55.535 56.287 0.096 0.000 1.299 71 K CB 0.129 32.682 32.500 0.088 0.000 1.608 71 K HN 0.508 nan 8.250 nan 0.000 0.730 72 T N 2.273 116.868 114.554 0.068 0.000 2.902 72 T HA 0.322 4.672 4.350 -0.000 0.000 0.283 72 T C -2.604 172.132 174.700 0.060 0.000 1.009 72 T CA -2.575 59.559 62.100 0.057 0.000 1.051 72 T CB 1.048 69.942 68.868 0.042 0.000 0.999 72 T HN 0.196 nan 8.240 nan 0.000 0.474 73 P HA 0.180 nan 4.420 nan 0.000 0.267 73 P C -2.687 174.639 177.300 0.044 0.000 1.200 73 P CA -1.105 62.028 63.100 0.055 0.000 0.772 73 P CB -0.738 30.990 31.700 0.048 0.000 0.855 74 P HA -0.098 nan 4.420 nan 0.000 0.266 74 P C 0.869 178.185 177.300 0.027 0.000 1.186 74 P CA 0.561 63.681 63.100 0.033 0.000 0.767 74 P CB 0.107 31.825 31.700 0.030 0.000 0.820 75 A N 3.582 126.416 122.820 0.024 0.000 1.933 75 A HA -0.146 4.174 4.320 -0.000 0.000 0.218 75 A C 2.130 179.725 177.584 0.018 0.000 1.175 75 A CA 2.052 54.101 52.037 0.020 0.000 0.628 75 A CB -1.596 17.415 19.000 0.018 0.000 0.814 75 A HN 0.556 nan 8.150 nan 0.000 0.444 76 A N -0.389 122.442 122.820 0.017 0.000 1.883 76 A HA -0.058 4.262 4.320 -0.000 0.000 0.217 76 A C 2.246 179.839 177.584 0.015 0.000 1.186 76 A CA 1.992 54.038 52.037 0.015 0.000 0.624 76 A CB -1.041 17.967 19.000 0.014 0.000 0.822 76 A HN 0.422 nan 8.150 nan 0.000 0.444 77 V N 0.195 120.120 119.914 0.018 0.000 2.295 77 V HA -0.268 3.852 4.120 -0.000 0.000 0.246 77 V C 2.570 178.675 176.094 0.018 0.000 1.049 77 V CA 1.971 64.282 62.300 0.019 0.000 1.024 77 V CB -0.894 30.944 31.823 0.024 0.000 0.648 77 V HN 0.572 nan 8.190 nan 0.000 0.447 78 L N -0.654 120.580 121.223 0.019 0.000 2.079 78 L HA -0.217 4.123 4.340 -0.000 0.000 0.210 78 L C 2.416 179.294 176.870 0.014 0.000 1.081 78 L CA 1.514 56.364 54.840 0.017 0.000 0.752 78 L CB -0.573 41.497 42.059 0.018 0.000 0.896 78 L HN 0.323 nan 8.230 nan 0.000 0.433 79 L N -0.586 120.645 121.223 0.013 0.000 2.093 79 L HA -0.187 4.153 4.340 -0.000 0.000 0.208 79 L C 2.623 179.499 176.870 0.010 0.000 1.085 79 L CA 1.190 56.037 54.840 0.011 0.000 0.755 79 L CB -0.443 41.622 42.059 0.011 0.000 0.904 79 L HN 0.225 nan 8.230 nan 0.000 0.435 80 K N 0.371 120.777 120.400 0.011 0.000 2.057 80 K HA -0.180 4.140 4.320 -0.000 0.000 0.207 80 K C 2.131 178.736 176.600 0.009 0.000 1.049 80 K CA 1.357 57.650 56.287 0.010 0.000 0.931 80 K CB -0.049 32.458 32.500 0.011 0.000 0.714 80 K HN 0.303 nan 8.250 nan 0.000 0.440 81 K N 0.598 121.004 120.400 0.010 0.000 2.002 81 K HA -0.098 4.222 4.320 -0.000 0.000 0.209 81 K C 2.336 178.940 176.600 0.008 0.000 1.048 81 K CA 1.273 57.566 56.287 0.009 0.000 0.930 81 K CB -0.263 32.243 32.500 0.011 0.000 0.714 81 K HN 0.094 nan 8.250 nan 0.000 0.438 82 A N 1.759 124.584 122.820 0.008 0.000 1.917 82 A HA -0.188 4.132 4.320 -0.000 0.000 0.219 82 A C 2.382 179.969 177.584 0.006 0.000 1.182 82 A CA 2.156 54.197 52.037 0.007 0.000 0.633 82 A CB -0.804 18.201 19.000 0.008 0.000 0.819 82 A HN 0.381 nan 8.150 nan 0.000 0.448 83 A N -2.113 120.711 122.820 0.007 0.000 2.119 83 A HA 0.367 4.687 4.320 -0.000 0.000 0.216 83 A C 2.008 179.595 177.584 0.005 0.000 1.152 83 A CA 1.387 53.427 52.037 0.006 0.000 0.708 83 A CB -0.987 18.017 19.000 0.006 0.000 0.805 83 A HN 2.024 nan 8.150 nan 0.000 0.460 84 G N -0.463 108.340 108.800 0.006 0.000 2.143 84 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.248 84 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.248 84 G C 0.266 175.169 174.900 0.005 0.000 0.991 84 G CA 0.500 45.603 45.100 0.005 0.000 0.689 84 G HN 1.315 nan 8.290 nan 0.000 0.522 85 I N -3.996 116.577 120.570 0.006 0.000 2.918 85 I HA 0.756 4.926 4.170 -0.000 0.000 0.316 85 I C 1.118 177.238 176.117 0.006 0.000 1.001 85 I CA -1.241 60.062 61.300 0.006 0.000 1.142 85 I CB 1.077 39.081 38.000 0.005 0.000 1.356 85 I HN -0.109 nan 8.210 nan 0.000 0.524 86 K N 0.671 121.074 120.400 0.006 0.000 2.287 86 K HA 0.228 4.548 4.320 -0.000 0.000 0.199 86 K C 0.715 177.319 176.600 0.007 0.000 1.061 86 K CA 0.337 56.627 56.287 0.006 0.000 0.976 86 K CB 0.495 32.998 32.500 0.005 0.000 0.898 86 K HN 0.703 nan 8.250 nan 0.000 0.492 87 S N -0.932 114.772 115.700 0.006 0.000 2.740 87 S HA 0.567 5.037 4.470 -0.000 0.000 0.300 87 S C 0.131 174.734 174.600 0.005 0.000 1.147 87 S CA -0.639 57.565 58.200 0.006 0.000 0.871 87 S CB 1.266 64.469 63.200 0.005 0.000 1.173 87 S HN 0.239 nan 8.310 nan 0.000 0.510 88 G N 0.977 109.780 108.800 0.005 0.000 2.467 88 G HA2 0.266 4.226 3.960 -0.000 0.000 0.243 88 G HA3 0.266 4.226 3.960 -0.000 0.000 0.243 88 G C 0.797 175.699 174.900 0.004 0.000 1.521 88 G CA 0.494 45.597 45.100 0.005 0.000 1.055 88 G HN 1.257 nan 8.290 nan 0.000 0.553 89 S N -2.477 113.226 115.700 0.004 0.000 2.666 89 S HA 0.419 4.889 4.470 -0.000 0.000 0.239 89 S C 1.702 176.304 174.600 0.003 0.000 1.031 89 S CA 0.796 58.998 58.200 0.003 0.000 1.015 89 S CB 0.551 63.754 63.200 0.003 0.000 0.981 89 S HN 2.220 nan 8.310 nan 0.000 0.547 90 G N 2.341 111.143 108.800 0.003 0.000 4.148 90 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.221 90 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.221 90 G C 0.064 174.965 174.900 0.002 0.000 1.373 90 G CA 0.586 45.688 45.100 0.002 0.000 0.940 90 G HN 0.550 nan 8.290 nan 0.000 0.610 91 K N 2.474 122.875 120.400 0.002 0.000 2.602 91 K HA 0.543 4.863 4.320 -0.000 0.000 0.201 91 K C -2.525 174.076 176.600 0.003 0.000 1.070 91 K CA -1.873 54.415 56.287 0.002 0.000 1.026 91 K CB 1.508 34.010 32.500 0.002 0.000 1.534 91 K HN 0.294 nan 8.250 nan 0.000 0.560 92 P HA -0.072 nan 4.420 nan 0.000 0.268 92 P C -0.079 177.222 177.300 0.003 0.000 1.189 92 P CA 0.596 63.698 63.100 0.003 0.000 0.771 92 P CB 0.389 32.091 31.700 0.004 0.000 0.822 93 N N -0.913 117.789 118.700 0.003 0.000 2.319 93 N HA -0.313 4.427 4.740 -0.000 0.000 0.215 93 N C 1.227 176.739 175.510 0.003 0.000 1.091 93 N CA 1.698 54.749 53.050 0.003 0.000 2.762 93 N CB -1.152 37.336 38.487 0.003 0.000 0.823 93 N HN 0.463 nan 8.380 nan 0.000 0.453 94 K N 1.449 121.851 120.400 0.002 0.000 2.031 94 K HA -0.054 4.266 4.320 -0.000 0.000 0.205 94 K C -0.211 176.391 176.600 0.002 0.000 1.049 94 K CA 1.646 57.934 56.287 0.002 0.000 0.939 94 K CB 0.148 32.649 32.500 0.002 0.000 0.717 94 K HN 0.219 nan 8.250 nan 0.000 0.438 95 D N 0.625 121.026 120.400 0.002 0.000 2.593 95 D HA 0.105 4.745 4.640 -0.000 0.000 0.251 95 D C -1.632 174.670 176.300 0.003 0.000 1.140 95 D CA -0.770 53.231 54.000 0.002 0.000 0.855 95 D CB 1.115 41.916 40.800 0.002 0.000 1.267 95 D HN 0.127 nan 8.370 nan 0.000 0.532 96 K N 2.014 122.416 120.400 0.003 0.000 2.234 96 K HA 0.367 4.687 4.320 -0.000 0.000 0.282 96 K C 0.697 177.299 176.600 0.003 0.000 1.039 96 K CA -0.755 55.534 56.287 0.003 0.000 0.928 96 K CB 1.826 34.328 32.500 0.003 0.000 1.039 96 K HN 0.240 nan 8.250 nan 0.000 0.470 97 V N -0.267 119.649 119.914 0.003 0.000 3.471 97 V HA 0.327 4.447 4.120 -0.000 0.000 0.258 97 V C 0.690 176.786 176.094 0.004 0.000 1.192 97 V CA 0.684 62.986 62.300 0.003 0.000 1.116 97 V CB -0.204 31.621 31.823 0.004 0.000 0.792 97 V HN 0.891 nan 8.190 nan 0.000 0.459 98 G N 0.542 109.344 108.800 0.004 0.000 2.645 98 G HA2 0.619 4.579 3.960 -0.000 0.000 0.292 98 G HA3 0.619 4.579 3.960 -0.000 0.000 0.292 98 G C -1.689 173.214 174.900 0.004 0.000 1.415 98 G CA -0.522 44.580 45.100 0.004 0.000 0.785 98 G HN 0.410 nan 8.290 nan 0.000 0.483 99 K N -0.668 119.734 120.400 0.004 0.000 2.508 99 K HA 0.767 5.087 4.320 -0.000 0.000 0.260 99 K C -1.721 174.881 176.600 0.005 0.000 0.949 99 K CA -0.831 55.458 56.287 0.004 0.000 0.834 99 K CB 2.190 34.692 32.500 0.004 0.000 1.365 99 K HN 0.533 nan 8.250 nan 0.000 0.437 100 I N 1.367 121.940 120.570 0.005 0.000 2.607 100 I HA 0.148 4.318 4.170 -0.000 0.000 0.290 100 I C -0.064 176.056 176.117 0.005 0.000 1.129 100 I CA -0.901 60.402 61.300 0.005 0.000 1.042 100 I CB 2.524 40.528 38.000 0.006 0.000 1.242 100 I HN 0.845 nan 8.210 nan 0.000 0.421 101 S N 5.394 121.097 115.700 0.005 0.000 2.576 101 S HA 0.291 4.761 4.470 -0.000 0.000 0.276 101 S C 1.130 175.733 174.600 0.005 0.000 1.339 101 S CA -0.585 57.617 58.200 0.004 0.000 1.039 101 S CB 1.365 64.567 63.200 0.004 0.000 0.902 101 S HN 0.593 nan 8.310 nan 0.000 0.516 102 R N 1.487 121.989 120.500 0.004 0.000 2.159 102 R HA -0.128 4.212 4.340 -0.000 0.000 0.237 102 R C 2.359 178.662 176.300 0.005 0.000 1.131 102 R CA 1.399 57.502 56.100 0.005 0.000 0.982 102 R CB -1.427 28.876 30.300 0.004 0.000 0.868 102 R HN 0.883 nan 8.270 nan 0.000 0.453 103 A N 0.981 123.803 122.820 0.005 0.000 1.898 103 A HA -0.181 4.139 4.320 -0.000 0.000 0.216 103 A C 2.122 179.709 177.584 0.005 0.000 1.181 103 A CA 1.002 53.042 52.037 0.005 0.000 0.620 103 A CB -0.318 18.684 19.000 0.004 0.000 0.819 103 A HN 0.327 nan 8.150 nan 0.000 0.442 104 Q N -0.267 119.536 119.800 0.005 0.000 2.061 104 Q HA -0.127 4.213 4.340 -0.000 0.000 0.204 104 Q C 2.084 178.088 176.000 0.007 0.000 0.984 104 Q CA 1.519 57.326 55.803 0.006 0.000 0.846 104 Q CB -0.405 28.337 28.738 0.006 0.000 0.902 104 Q HN 0.674 nan 8.270 nan 0.000 0.421 105 L N 0.590 121.817 121.223 0.007 0.000 2.079 105 L HA -0.270 4.070 4.340 -0.000 0.000 0.210 105 L C 2.451 179.326 176.870 0.008 0.000 1.081 105 L CA 1.374 56.219 54.840 0.008 0.000 0.752 105 L CB -0.521 41.542 42.059 0.007 0.000 0.896 105 L HN 0.334 nan 8.230 nan 0.000 0.433 106 Q N -0.197 119.608 119.800 0.007 0.000 2.124 106 Q HA -0.207 4.133 4.340 -0.000 0.000 0.202 106 Q C 2.072 178.077 176.000 0.008 0.000 0.977 106 Q CA 1.403 57.211 55.803 0.007 0.000 0.850 106 Q CB -0.072 28.670 28.738 0.006 0.000 0.901 106 Q HN 0.592 nan 8.270 nan 0.000 0.429 107 E N 0.590 120.795 120.200 0.008 0.000 2.072 107 E HA -0.136 4.214 4.350 -0.000 0.000 0.191 107 E C 1.975 178.580 176.600 0.010 0.000 0.985 107 E CA 0.836 57.241 56.400 0.008 0.000 0.801 107 E CB -0.037 29.668 29.700 0.007 0.000 0.750 107 E HN 0.370 nan 8.360 nan 0.000 0.452 108 I N 1.181 121.757 120.570 0.010 0.000 2.315 108 I HA -0.192 3.978 4.170 -0.000 0.000 0.248 108 I C 2.515 178.640 176.117 0.013 0.000 1.117 108 I CA 0.726 62.033 61.300 0.012 0.000 1.404 108 I CB -0.274 37.733 38.000 0.012 0.000 1.071 108 I HN 0.056 nan 8.210 nan 0.000 0.419 109 A N 0.243 123.070 122.820 0.012 0.000 1.969 109 A HA -0.242 4.078 4.320 -0.000 0.000 0.218 109 A C 2.243 179.834 177.584 0.013 0.000 1.169 109 A CA 1.570 53.614 52.037 0.012 0.000 0.635 109 A CB -0.438 18.568 19.000 0.011 0.000 0.810 109 A HN 0.390 nan 8.150 nan 0.000 0.445 110 Q N -0.384 119.423 119.800 0.011 0.000 2.172 110 Q HA -0.056 4.284 4.340 -0.000 0.000 0.200 110 Q C 1.848 177.856 176.000 0.013 0.000 0.964 110 Q CA 2.245 58.055 55.803 0.011 0.000 0.855 110 Q CB -0.625 28.118 28.738 0.009 0.000 0.918 110 Q HN 0.538 nan 8.270 nan 0.000 0.444 111 T N 0.499 115.062 114.554 0.014 0.000 2.851 111 T HA -0.006 4.344 4.350 -0.000 0.000 0.262 111 T C 1.279 175.991 174.700 0.020 0.000 1.043 111 T CA 0.999 63.109 62.100 0.016 0.000 1.140 111 T CB 0.029 68.907 68.868 0.017 0.000 0.872 111 T HN 0.149 nan 8.240 nan 0.000 0.446 112 K N 1.522 121.934 120.400 0.021 0.000 2.418 112 K HA 0.316 4.636 4.320 -0.000 0.000 0.195 112 K C 2.447 179.061 176.600 0.023 0.000 1.035 112 K CA 0.544 56.845 56.287 0.024 0.000 1.003 112 K CB -0.559 31.955 32.500 0.023 0.000 0.793 112 K HN 0.317 nan 8.250 nan 0.000 0.494 113 A N 2.111 124.942 122.820 0.019 0.000 1.929 113 A HA -0.297 4.023 4.320 -0.000 0.000 0.221 113 A C 2.438 180.034 177.584 0.020 0.000 1.211 113 A CA 2.589 54.636 52.037 0.018 0.000 0.657 113 A CB -0.769 18.240 19.000 0.015 0.000 0.827 113 A HN 0.336 nan 8.150 nan 0.000 0.462 114 A N -0.854 121.979 122.820 0.022 0.000 1.940 114 A HA -0.202 4.118 4.320 -0.000 0.000 0.219 114 A C 1.706 179.308 177.584 0.030 0.000 1.176 114 A CA 1.908 53.961 52.037 0.025 0.000 0.631 114 A CB -0.439 18.577 19.000 0.027 0.000 0.814 114 A HN 0.561 nan 8.150 nan 0.000 0.446 115 D N -1.115 119.304 120.400 0.032 0.000 2.360 115 D HA 0.156 4.796 4.640 -0.000 0.000 0.210 115 D C 0.468 176.786 176.300 0.031 0.000 1.047 115 D CA 0.239 54.261 54.000 0.036 0.000 0.854 115 D CB 0.085 40.910 40.800 0.042 0.000 0.936 115 D HN 0.468 nan 8.370 nan 0.000 0.514 116 M N -0.119 119.496 119.600 0.026 0.000 2.314 116 M HA 0.111 4.591 4.480 -0.000 0.000 0.342 116 M C 1.471 177.783 176.300 0.019 0.000 1.171 116 M CA -0.086 55.227 55.300 0.022 0.000 1.098 116 M CB 1.874 34.485 32.600 0.019 0.000 1.559 116 M HN -0.339 nan 8.290 nan 0.000 0.459 117 T N 1.047 115.611 114.554 0.017 0.000 3.081 117 T HA 0.105 4.455 4.350 -0.000 0.000 0.255 117 T C 0.893 175.601 174.700 0.012 0.000 1.113 117 T CA 0.297 62.406 62.100 0.015 0.000 1.082 117 T CB -0.291 68.585 68.868 0.014 0.000 0.939 117 T HN 0.890 nan 8.240 nan 0.000 0.506 118 G N 0.626 109.433 108.800 0.012 0.000 2.115 118 G HA2 0.277 4.237 3.960 -0.000 0.000 0.244 118 G HA3 0.277 4.237 3.960 -0.000 0.000 0.244 118 G C 1.129 176.035 174.900 0.010 0.000 1.105 118 G CA 0.196 45.302 45.100 0.011 0.000 0.893 118 G HN 0.463 nan 8.290 nan 0.000 0.443 119 A N 2.576 125.401 122.820 0.008 0.000 1.897 119 A HA 0.189 4.509 4.320 -0.000 0.000 0.215 119 A C 1.223 178.811 177.584 0.007 0.000 1.181 119 A CA 1.745 53.787 52.037 0.008 0.000 0.620 119 A CB -0.156 18.848 19.000 0.006 0.000 0.821 119 A HN 0.808 nan 8.150 nan 0.000 0.443 120 D N -2.202 118.203 120.400 0.007 0.000 2.450 120 D HA 0.407 5.047 4.640 -0.000 0.000 0.238 120 D C 1.114 177.418 176.300 0.007 0.000 1.020 120 D CA -0.328 53.676 54.000 0.007 0.000 1.010 120 D CB 0.456 41.259 40.800 0.006 0.000 1.342 120 D HN 0.066 nan 8.370 nan 0.000 0.530 121 I N -1.533 119.041 120.570 0.007 0.000 2.264 121 I HA -0.185 3.985 4.170 -0.000 0.000 0.248 121 I C 1.175 177.296 176.117 0.007 0.000 1.111 121 I CA 1.428 62.733 61.300 0.007 0.000 1.382 121 I CB -1.420 36.584 38.000 0.006 0.000 1.060 121 I HN 0.332 nan 8.210 nan 0.000 0.418 122 E N 2.281 122.485 120.200 0.006 0.000 2.058 122 E HA -0.121 4.229 4.350 -0.000 0.000 0.194 122 E C 2.472 179.076 176.600 0.006 0.000 0.997 122 E CA 2.117 58.521 56.400 0.006 0.000 0.801 122 E CB -0.593 29.110 29.700 0.005 0.000 0.746 122 E HN 0.659 nan 8.360 nan 0.000 0.450 123 A N 0.648 123.472 122.820 0.007 0.000 1.865 123 A HA -0.241 4.079 4.320 -0.000 0.000 0.217 123 A C 2.248 179.837 177.584 0.008 0.000 1.191 123 A CA 2.020 54.061 52.037 0.007 0.000 0.623 123 A CB -0.615 18.390 19.000 0.007 0.000 0.826 123 A HN 0.194 nan 8.150 nan 0.000 0.444 124 M N -0.859 118.747 119.600 0.009 0.000 2.108 124 M HA -0.142 4.338 4.480 -0.000 0.000 0.261 124 M C 2.259 178.565 176.300 0.010 0.000 1.066 124 M CA 2.022 57.328 55.300 0.010 0.000 1.107 124 M CB -0.826 31.780 32.600 0.011 0.000 1.356 124 M HN 0.457 nan 8.290 nan 0.000 0.406 125 T N -0.213 114.346 114.554 0.009 0.000 2.746 125 T HA -0.167 4.183 4.350 -0.000 0.000 0.267 125 T C 1.852 176.557 174.700 0.008 0.000 1.039 125 T CA 1.284 63.389 62.100 0.008 0.000 1.142 125 T CB -0.309 68.563 68.868 0.007 0.000 0.866 125 T HN 0.371 nan 8.240 nan 0.000 0.444 126 R N 0.710 121.214 120.500 0.008 0.000 2.092 126 R HA -0.044 4.296 4.340 -0.000 0.000 0.231 126 R C 2.650 178.955 176.300 0.008 0.000 1.119 126 R CA 1.283 57.388 56.100 0.007 0.000 0.970 126 R CB -0.278 30.026 30.300 0.007 0.000 0.864 126 R HN 0.259 nan 8.270 nan 0.000 0.440 127 S N 0.827 116.532 115.700 0.009 0.000 2.387 127 S HA -0.152 4.318 4.470 -0.000 0.000 0.230 127 S C 1.823 176.430 174.600 0.010 0.000 1.035 127 S CA 1.383 59.589 58.200 0.010 0.000 1.014 127 S CB -0.150 63.057 63.200 0.011 0.000 0.836 127 S HN 0.340 nan 8.310 nan 0.000 0.466 128 I N 1.088 121.665 120.570 0.011 0.000 2.584 128 I HA -0.077 4.093 4.170 -0.000 0.000 0.255 128 I C 2.343 178.466 176.117 0.010 0.000 1.145 128 I CA 0.827 62.134 61.300 0.011 0.000 1.462 128 I CB -0.363 37.644 38.000 0.012 0.000 1.102 128 I HN 0.295 nan 8.210 nan 0.000 0.433 129 E N 1.129 121.334 120.200 0.008 0.000 2.118 129 E HA -0.179 4.171 4.350 -0.000 0.000 0.195 129 E C 2.279 178.883 176.600 0.007 0.000 0.992 129 E CA 1.258 57.663 56.400 0.007 0.000 0.804 129 E CB -0.281 29.423 29.700 0.007 0.000 0.741 129 E HN 0.585 nan 8.360 nan 0.000 0.458 130 G N 1.018 109.822 108.800 0.007 0.000 2.443 130 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.219 130 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.219 130 G C 1.761 176.665 174.900 0.008 0.000 1.131 130 G CA 1.383 46.488 45.100 0.007 0.000 0.775 130 G HN 0.392 nan 8.290 nan 0.000 0.547 131 T N -1.340 113.220 114.554 0.009 0.000 2.896 131 T HA 0.301 4.651 4.350 -0.000 0.000 0.263 131 T C 2.558 177.263 174.700 0.008 0.000 1.050 131 T CA 1.512 63.617 62.100 0.009 0.000 1.140 131 T CB -0.219 68.656 68.868 0.011 0.000 0.877 131 T HN 0.246 nan 8.240 nan 0.000 0.457 132 A N 2.267 125.091 122.820 0.008 0.000 1.873 132 A HA 0.033 4.353 4.320 -0.000 0.000 0.215 132 A C 2.581 180.169 177.584 0.006 0.000 1.186 132 A CA 1.174 53.215 52.037 0.007 0.000 0.616 132 A CB -0.636 18.368 19.000 0.007 0.000 0.823 132 A HN 0.542 nan 8.150 nan 0.000 0.442 133 R N 0.019 120.523 120.500 0.006 0.000 2.193 133 R HA -0.039 4.301 4.340 -0.000 0.000 0.229 133 R C 1.905 178.209 176.300 0.005 0.000 1.110 133 R CA 1.341 57.444 56.100 0.005 0.000 0.988 133 R CB -0.259 30.044 30.300 0.005 0.000 0.871 133 R HN 0.469 nan 8.270 nan 0.000 0.458 134 S N 0.320 116.024 115.700 0.006 0.000 2.501 134 S HA 0.113 4.583 4.470 -0.000 0.000 0.220 134 S C 1.555 176.158 174.600 0.006 0.000 0.997 134 S CA 0.563 58.767 58.200 0.006 0.000 0.919 134 S CB 0.257 63.461 63.200 0.006 0.000 0.778 134 S HN 0.245 nan 8.310 nan 0.000 0.523 135 M N 0.307 119.910 119.600 0.006 0.000 2.428 135 M HA 0.237 4.717 4.480 -0.000 0.000 0.239 135 M C 1.277 177.580 176.300 0.005 0.000 1.121 135 M CA 0.245 55.549 55.300 0.006 0.000 1.019 135 M CB 0.432 33.036 32.600 0.007 0.000 1.485 135 M HN 0.380 nan 8.290 nan 0.000 0.484 136 G N 1.999 110.802 108.800 0.005 0.000 2.160 136 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.244 136 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.244 136 G C -0.209 174.694 174.900 0.005 0.000 1.022 136 G CA -0.253 44.849 45.100 0.004 0.000 0.741 136 G HN 0.413 nan 8.290 nan 0.000 0.508 137 L N 0.932 122.158 121.223 0.005 0.000 2.276 137 L HA 0.510 4.850 4.340 -0.000 0.000 0.286 137 L C 0.855 177.728 176.870 0.005 0.000 1.024 137 L CA -1.141 53.702 54.840 0.005 0.000 0.826 137 L CB 1.512 43.575 42.059 0.006 0.000 1.211 137 L HN -0.042 nan 8.230 nan 0.000 0.422 138 V N 4.017 123.934 119.914 0.004 0.000 3.003 138 V HA 0.243 4.363 4.120 -0.000 0.000 0.305 138 V C 0.274 176.371 176.094 0.004 0.000 1.078 138 V CA -0.451 61.852 62.300 0.004 0.000 1.083 138 V CB 1.984 33.809 31.823 0.004 0.000 1.039 138 V HN 0.426 nan 8.190 nan 0.000 0.481 139 V N 3.346 123.263 119.914 0.004 0.000 2.443 139 V HA 0.383 4.503 4.120 -0.000 0.000 0.293 139 V C -0.340 175.756 176.094 0.004 0.000 1.021 139 V CA -0.679 61.623 62.300 0.004 0.000 0.848 139 V CB 1.712 33.538 31.823 0.005 0.000 0.998 139 V HN 0.983 nan 8.190 nan 0.000 0.424 140 E N 2.672 122.875 120.200 0.004 0.000 2.134 140 E HA 0.409 4.759 4.350 -0.000 0.000 0.278 140 E C -0.674 175.928 176.600 0.003 0.000 0.959 140 E CA -0.591 55.811 56.400 0.003 0.000 0.783 140 E CB 2.239 31.940 29.700 0.003 0.000 1.095 140 E HN 0.624 nan 8.360 nan 0.000 0.399 141 D N 0.000 120.402 120.400 0.003 0.000 6.856 141 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 141 D CA 0.000 54.002 54.000 0.003 0.000 0.868 141 D CB 0.000 40.802 40.800 0.003 0.000 0.688 141 D HN 0.000 nan 8.370 nan 0.000 0.683