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 3kiy_1_O DATA FIRST_RESID 1 DATA SEQUENCE MIQPQTYLEV ADNTGARKIM CIRVLKGSNA KYATVGDVIV ASVKEAIPRG DATA SEQUENCE AVKEGDVVKA VVVRTKKEIK RPDGSAIRFD DNAAVIINNQ LEPRGTRVFG DATA SEQUENCE PVARELREKG FMKIVSLAPE VL 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 0.000 176.368 176.300 0.113 0.000 1.140 1 M CA 0.000 55.301 55.300 0.002 0.000 0.988 1 M CB 0.000 32.487 32.600 -0.189 0.000 1.302 2 I N 3.346 123.986 120.570 0.116 0.000 2.471 2 I HA 0.247 4.416 4.170 -0.000 0.000 0.286 2 I C 0.335 176.541 176.117 0.147 0.000 1.079 2 I CA 0.544 61.911 61.300 0.112 0.000 1.398 2 I CB 0.799 38.840 38.000 0.067 0.000 1.403 2 I HN 0.737 nan 8.210 nan 0.000 0.530 3 Q N 9.297 129.171 119.800 0.124 0.000 2.484 3 Q HA 0.605 4.945 4.340 -0.000 0.000 0.285 3 Q C -2.943 173.085 176.000 0.047 0.000 1.097 3 Q CA -1.967 53.881 55.803 0.075 0.000 0.802 3 Q CB 2.984 31.768 28.738 0.077 0.000 1.444 3 Q HN 0.298 nan 8.270 nan 0.000 0.429 4 P HA -0.032 nan 4.420 nan 0.000 0.267 4 P C -0.402 176.921 177.300 0.038 0.000 1.205 4 P CA 0.629 63.742 63.100 0.022 0.000 0.765 4 P CB 1.316 33.017 31.700 0.001 0.000 0.828 5 Q N -0.109 119.729 119.800 0.064 0.000 3.975 5 Q HA -0.091 4.249 4.340 -0.000 0.000 0.203 5 Q C -0.288 175.795 176.000 0.139 0.000 0.690 5 Q CA 1.374 57.230 55.803 0.089 0.000 1.081 5 Q CB -2.293 26.476 28.738 0.052 0.000 0.743 5 Q HN 0.530 nan 8.270 nan 0.000 1.129 6 T N 1.335 115.963 114.554 0.124 0.000 2.901 6 T HA 0.320 4.670 4.350 -0.000 0.000 0.301 6 T C -0.407 174.437 174.700 0.240 0.000 1.012 6 T CA 0.098 62.288 62.100 0.151 0.000 1.135 6 T CB 0.148 69.080 68.868 0.107 0.000 0.936 6 T HN 0.102 nan 8.240 nan 0.000 0.539 7 Y N 3.101 123.406 120.300 0.009 0.000 2.327 7 Y HA 0.377 4.927 4.550 -0.000 0.000 0.336 7 Y C 0.025 175.926 175.900 0.000 0.000 1.035 7 Y CA -1.199 56.903 58.100 0.003 0.000 1.165 7 Y CB 0.580 39.041 38.460 0.002 0.000 1.181 7 Y HN 0.288 nan 8.280 nan 0.000 0.494 8 L N 3.529 124.761 121.223 0.016 0.000 2.334 8 L HA 0.337 4.677 4.340 -0.000 0.000 0.276 8 L C -0.126 176.724 176.870 -0.032 0.000 1.014 8 L CA -1.116 53.719 54.840 -0.007 0.000 0.815 8 L CB 1.727 43.763 42.059 -0.038 0.000 1.268 8 L HN 0.519 nan 8.230 nan 0.000 0.428 9 E N 1.894 122.084 120.200 -0.015 0.000 2.089 9 E HA 0.213 4.563 4.350 -0.000 0.000 0.284 9 E C -0.666 175.915 176.600 -0.031 0.000 1.023 9 E CA -0.306 56.083 56.400 -0.018 0.000 0.819 9 E CB 1.074 30.770 29.700 -0.007 0.000 1.076 9 E HN 0.320 nan 8.360 nan 0.000 0.396 10 V N 3.261 123.157 119.914 -0.030 0.000 2.508 10 V HA 0.575 4.695 4.120 -0.000 0.000 0.281 10 V C 0.191 176.307 176.094 0.036 0.000 1.041 10 V CA 0.276 62.567 62.300 -0.014 0.000 1.016 10 V CB 0.865 32.677 31.823 -0.019 0.000 0.984 10 V HN 0.709 nan 8.190 nan 0.000 0.478 11 A N 5.106 127.956 122.820 0.049 0.000 3.264 11 A HA 0.643 4.963 4.320 -0.000 0.000 0.299 11 A C -0.110 177.584 177.584 0.183 0.000 1.272 11 A CA -0.043 52.084 52.037 0.150 0.000 1.030 11 A CB -0.824 18.208 19.000 0.054 0.000 1.102 11 A HN 1.142 nan 8.150 nan 0.000 0.615 12 D N -2.248 118.293 120.400 0.236 0.000 2.643 12 D HA 0.145 4.785 4.640 -0.000 0.000 0.283 12 D C -0.278 176.218 176.300 0.326 0.000 1.242 12 D CA -0.648 53.418 54.000 0.110 0.000 0.863 12 D CB -0.120 40.669 40.800 -0.019 0.000 1.382 12 D HN 0.015 nan 8.370 nan 0.000 0.444 13 N N -1.569 117.269 118.700 0.230 0.000 2.370 13 N HA -0.005 4.735 4.740 -0.000 0.000 0.198 13 N C 1.028 176.602 175.510 0.106 0.000 1.156 13 N CA 0.428 53.625 53.050 0.246 0.000 0.839 13 N CB -0.395 38.226 38.487 0.222 0.000 0.989 13 N HN 0.524 nan 8.380 nan 0.000 0.468 14 T N -3.727 110.868 114.554 0.068 0.000 2.969 14 T HA -0.021 4.329 4.350 -0.000 0.000 0.271 14 T C 1.631 176.348 174.700 0.028 0.000 1.127 14 T CA 0.869 62.988 62.100 0.032 0.000 1.102 14 T CB -0.820 68.058 68.868 0.016 0.000 0.855 14 T HN 0.528 nan 8.240 nan 0.000 0.536 15 G N 0.467 109.291 108.800 0.040 0.000 2.131 15 G HA2 0.090 4.050 3.960 -0.000 0.000 0.223 15 G HA3 0.090 4.050 3.960 -0.000 0.000 0.223 15 G C 0.055 174.958 174.900 0.005 0.000 0.990 15 G CA -0.208 44.905 45.100 0.021 0.000 0.671 15 G HN 1.260 nan 8.290 nan 0.000 0.521 16 A N -0.349 122.473 122.820 0.004 0.000 2.317 16 A HA 0.866 5.186 4.320 -0.000 0.000 0.327 16 A C 1.142 178.713 177.584 -0.022 0.000 1.178 16 A CA -0.385 51.641 52.037 -0.017 0.000 0.817 16 A CB 0.909 19.893 19.000 -0.026 0.000 1.189 16 A HN 0.112 nan 8.150 nan 0.000 0.489 17 R N 0.752 121.231 120.500 -0.036 0.000 2.103 17 R HA 0.223 4.563 4.340 -0.000 0.000 0.212 17 R C -0.137 176.132 176.300 -0.052 0.000 1.107 17 R CA 1.100 57.177 56.100 -0.038 0.000 1.025 17 R CB -0.079 30.202 30.300 -0.031 0.000 0.929 17 R HN 0.738 nan 8.270 nan 0.000 0.456 18 K N 0.440 120.787 120.400 -0.088 0.000 2.502 18 K HA 0.481 4.801 4.320 -0.000 0.000 0.257 18 K C -0.813 175.626 176.600 -0.268 0.000 0.938 18 K CA -0.515 55.675 56.287 -0.163 0.000 0.819 18 K CB 2.903 35.311 32.500 -0.153 0.000 1.333 18 K HN -0.015 nan 8.250 nan 0.000 0.434 19 I N -1.264 119.110 120.570 -0.327 0.000 2.828 19 I HA 0.571 4.741 4.170 -0.000 0.000 0.302 19 I C -1.036 174.827 176.117 -0.423 0.000 1.101 19 I CA -1.092 60.014 61.300 -0.323 0.000 1.031 19 I CB 2.311 40.211 38.000 -0.167 0.000 1.231 19 I HN 0.552 nan 8.210 nan 0.000 0.427 20 M N 4.827 124.230 119.600 -0.328 0.000 2.364 20 M HA 0.422 4.902 4.480 -0.000 0.000 0.334 20 M C -0.943 175.330 176.300 -0.044 0.000 1.107 20 M CA -0.495 54.712 55.300 -0.155 0.000 0.988 20 M CB 1.750 34.340 32.600 -0.017 0.000 1.673 20 M HN 0.977 nan 8.290 nan 0.000 0.441 21 C N 6.051 125.358 119.300 0.012 0.000 2.629 21 C HA 0.217 4.677 4.460 -0.000 0.000 0.410 21 C C 1.430 176.429 174.990 0.016 0.000 1.339 21 C CA -0.495 58.529 59.018 0.011 0.000 1.810 21 C CB -0.637 27.119 27.740 0.027 0.000 2.549 21 C HN 0.922 nan 8.230 nan 0.000 0.589 22 I N 3.646 124.218 120.570 0.003 0.000 3.081 22 I HA 0.251 4.420 4.170 -0.000 0.000 0.274 22 I C 1.061 177.179 176.117 0.002 0.000 1.178 22 I CA 0.925 62.228 61.300 0.005 0.000 1.460 22 I CB -0.708 37.292 38.000 -0.001 0.000 1.137 22 I HN 0.781 nan 8.210 nan 0.000 0.443 23 R N -0.358 120.142 120.500 0.000 0.000 2.644 23 R HA 0.368 4.708 4.340 -0.000 0.000 0.257 23 R C -1.781 174.519 176.300 0.001 0.000 1.082 23 R CA -0.393 55.706 56.100 -0.002 0.000 0.927 23 R CB 1.857 32.155 30.300 -0.003 0.000 1.258 23 R HN -0.201 nan 8.270 nan 0.000 0.459 24 V N 6.135 126.049 119.914 0.000 0.000 2.465 24 V HA 0.376 4.496 4.120 -0.000 0.000 0.279 24 V C -0.005 176.095 176.094 0.010 0.000 1.045 24 V CA -0.409 61.896 62.300 0.009 0.000 0.938 24 V CB 1.230 33.062 31.823 0.015 0.000 0.986 24 V HN 0.841 nan 8.190 nan 0.000 0.467 25 L N 6.918 128.151 121.223 0.018 0.000 2.862 25 L HA 0.275 4.615 4.340 -0.000 0.000 0.240 25 L C 1.203 178.089 176.870 0.027 0.000 1.283 25 L CA 0.089 54.942 54.840 0.021 0.000 1.117 25 L CB -0.703 41.372 42.059 0.027 0.000 1.444 25 L HN 0.731 nan 8.230 nan 0.000 0.456 26 K N -0.144 120.271 120.400 0.026 0.000 2.879 26 K HA 0.363 4.683 4.320 -0.000 0.000 0.287 26 K C 1.254 177.866 176.600 0.020 0.000 0.988 26 K CA -0.005 56.300 56.287 0.029 0.000 1.528 26 K CB -0.117 32.404 32.500 0.036 0.000 2.046 26 K HN 0.175 nan 8.250 nan 0.000 0.785 27 G N 0.539 109.350 108.800 0.018 0.000 2.121 27 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.662 27 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.662 27 G C 0.592 175.496 174.900 0.006 0.000 1.317 27 G CA 0.787 45.894 45.100 0.012 0.000 1.197 27 G HN 0.543 nan 8.290 nan 0.000 0.642 28 S N -1.422 114.279 115.700 0.002 0.000 2.582 28 S HA 0.192 4.662 4.470 -0.000 0.000 0.234 28 S C 0.525 175.120 174.600 -0.008 0.000 0.961 28 S CA 0.413 58.612 58.200 -0.002 0.000 0.953 28 S CB -0.288 62.911 63.200 -0.001 0.000 0.800 28 S HN 1.036 nan 8.310 nan 0.000 0.471 29 N N -0.329 118.364 118.700 -0.012 0.000 3.262 29 N HA 0.165 4.905 4.740 -0.000 0.000 0.168 29 N C -0.389 175.101 175.510 -0.034 0.000 1.135 29 N CA -0.098 52.937 53.050 -0.025 0.000 2.492 29 N CB -0.570 37.904 38.487 -0.023 0.000 1.319 29 N HN 0.315 nan 8.380 nan 0.000 0.744 30 A N 0.837 123.644 122.820 -0.022 0.000 2.546 30 A HA 0.199 4.519 4.320 -0.000 0.000 0.243 30 A C 1.175 178.714 177.584 -0.075 0.000 1.063 30 A CA 0.053 52.081 52.037 -0.014 0.000 0.757 30 A CB 0.415 19.423 19.000 0.013 0.000 0.991 30 A HN 0.419 nan 8.150 nan 0.000 0.503 31 K N 0.785 121.113 120.400 -0.121 0.000 2.031 31 K HA 0.008 4.328 4.320 -0.000 0.000 0.205 31 K C -0.470 175.764 176.600 -0.610 0.000 1.049 31 K CA 1.356 57.384 56.287 -0.433 0.000 0.939 31 K CB -0.094 32.050 32.500 -0.594 0.000 0.717 31 K HN 0.800 nan 8.250 nan 0.000 0.438 32 Y N -1.395 118.914 120.300 0.014 0.000 2.669 32 Y HA 0.627 5.177 4.550 -0.000 0.000 0.335 32 Y C -0.802 175.106 175.900 0.014 0.000 1.116 32 Y CA -1.833 56.276 58.100 0.015 0.000 1.081 32 Y CB 1.397 39.867 38.460 0.016 0.000 1.297 32 Y HN -0.199 nan 8.280 nan 0.000 0.484 33 A N 0.371 123.308 122.820 0.195 0.000 2.398 33 A HA 0.705 5.025 4.320 -0.000 0.000 0.301 33 A C -0.572 177.060 177.584 0.081 0.000 1.041 33 A CA -0.467 51.634 52.037 0.106 0.000 0.711 33 A CB 1.730 20.768 19.000 0.063 0.000 1.240 33 A HN 0.735 nan 8.150 nan 0.000 0.420 34 T N 0.237 114.826 114.554 0.058 0.000 2.804 34 T HA 0.562 4.912 4.350 -0.000 0.000 0.272 34 T C -0.101 174.610 174.700 0.020 0.000 0.986 34 T CA -0.165 61.959 62.100 0.039 0.000 0.999 34 T CB 0.678 69.569 68.868 0.038 0.000 1.307 34 T HN 1.096 nan 8.240 nan 0.000 0.586 35 V N 1.712 121.639 119.914 0.022 0.000 2.681 35 V HA 0.370 4.490 4.120 -0.000 0.000 0.306 35 V C 1.893 177.985 176.094 -0.003 0.000 1.077 35 V CA 0.853 63.153 62.300 -0.001 0.000 1.224 35 V CB -0.412 31.435 31.823 0.040 0.000 0.879 35 V HN 1.370 nan 8.190 nan 0.000 0.494 36 G N 2.656 111.414 108.800 -0.071 0.000 2.176 36 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.253 36 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.253 36 G C -0.096 174.808 174.900 0.006 0.000 0.979 36 G CA 0.140 45.217 45.100 -0.040 0.000 0.641 36 G HN 0.722 nan 8.290 nan 0.000 0.530 37 D N 0.184 120.568 120.400 -0.027 0.000 2.193 37 D HA 0.535 5.175 4.640 -0.000 0.000 0.249 37 D C 0.591 176.875 176.300 -0.026 0.000 1.034 37 D CA -0.162 53.847 54.000 0.016 0.000 0.902 37 D CB 2.162 42.979 40.800 0.029 0.000 1.182 37 D HN 0.113 nan 8.370 nan 0.000 0.436 38 V N 2.561 122.491 119.914 0.028 0.000 2.617 38 V HA 0.564 4.684 4.120 -0.000 0.000 0.298 38 V C 0.547 176.647 176.094 0.010 0.000 1.048 38 V CA -0.571 61.739 62.300 0.017 0.000 0.964 38 V CB 1.328 33.199 31.823 0.080 0.000 1.004 38 V HN 0.448 nan 8.190 nan 0.000 0.466 39 I N 0.705 121.272 120.570 -0.005 0.000 3.004 39 I HA 0.757 4.926 4.170 -0.000 0.000 0.305 39 I C -1.081 175.032 176.117 -0.006 0.000 1.312 39 I CA -0.983 60.316 61.300 -0.003 0.000 0.992 39 I CB 2.234 40.229 38.000 -0.007 0.000 1.282 39 I HN 0.274 nan 8.210 nan 0.000 0.449 40 V N 2.660 122.572 119.914 -0.004 0.000 2.716 40 V HA 0.957 5.076 4.120 -0.000 0.000 0.304 40 V C 0.336 176.422 176.094 -0.014 0.000 1.053 40 V CA 0.193 62.489 62.300 -0.007 0.000 0.984 40 V CB 1.406 33.227 31.823 -0.003 0.000 1.021 40 V HN 1.096 nan 8.190 nan 0.000 0.467 41 A N 2.389 125.197 122.820 -0.021 0.000 2.599 41 A HA 0.699 5.019 4.320 -0.000 0.000 0.294 41 A C -0.696 176.864 177.584 -0.039 0.000 1.055 41 A CA -0.256 51.762 52.037 -0.032 0.000 0.683 41 A CB 1.689 20.661 19.000 -0.047 0.000 1.278 41 A HN 0.827 nan 8.150 nan 0.000 0.412 42 S N 0.170 115.841 115.700 -0.047 0.000 2.578 42 S HA 0.600 5.070 4.470 -0.000 0.000 0.283 42 S C -0.358 174.191 174.600 -0.085 0.000 1.195 42 S CA -0.391 57.780 58.200 -0.048 0.000 1.050 42 S CB 0.979 64.161 63.200 -0.029 0.000 1.012 42 S HN 1.285 nan 8.310 nan 0.000 0.511 43 V N 6.455 126.326 119.914 -0.071 0.000 2.389 43 V HA 0.272 4.392 4.120 -0.000 0.000 0.264 43 V C 1.044 177.081 176.094 -0.095 0.000 1.049 43 V CA -0.345 61.901 62.300 -0.090 0.000 0.932 43 V CB 0.933 32.722 31.823 -0.057 0.000 1.011 43 V HN 0.866 nan 8.190 nan 0.000 0.475 44 K N 3.441 123.744 120.400 -0.162 0.000 2.166 44 K HA 0.098 4.418 4.320 -0.000 0.000 0.201 44 K C 0.669 177.239 176.600 -0.050 0.000 1.052 44 K CA 0.780 56.999 56.287 -0.113 0.000 0.969 44 K CB 0.415 32.780 32.500 -0.224 0.000 0.761 44 K HN 0.934 nan 8.250 nan 0.000 0.459 45 E N -0.635 119.523 120.200 -0.070 0.000 2.321 45 E HA 0.658 5.008 4.350 -0.000 0.000 0.278 45 E C -1.497 175.082 176.600 -0.035 0.000 0.902 45 E CA -0.904 55.479 56.400 -0.028 0.000 0.758 45 E CB 2.199 31.901 29.700 0.004 0.000 1.213 45 E HN -0.041 nan 8.360 nan 0.000 0.426 46 A N 3.122 125.928 122.820 -0.022 0.000 2.569 46 A HA 0.669 4.989 4.320 -0.000 0.000 0.290 46 A C -1.225 176.350 177.584 -0.014 0.000 1.136 46 A CA -0.943 51.082 52.037 -0.021 0.000 0.710 46 A CB 1.352 20.340 19.000 -0.019 0.000 1.303 46 A HN 0.750 nan 8.150 nan 0.000 0.413 47 I N 1.083 121.645 120.570 -0.014 0.000 2.532 47 I HA 0.364 4.534 4.170 -0.000 0.000 0.292 47 I C -1.448 174.665 176.117 -0.007 0.000 1.014 47 I CA -1.901 59.392 61.300 -0.012 0.000 1.340 47 I CB 1.595 39.585 38.000 -0.016 0.000 1.422 47 I HN 0.580 nan 8.210 nan 0.000 0.528 48 P HA -0.236 nan 4.420 nan 0.000 0.234 48 P C -0.658 176.641 177.300 -0.002 0.000 0.905 48 P CA 1.197 64.295 63.100 -0.004 0.000 1.088 48 P CB -0.016 31.682 31.700 -0.004 0.000 0.681 49 R N 0.533 121.033 120.500 0.000 0.000 2.679 49 R HA 0.528 4.867 4.340 -0.000 0.000 0.268 49 R C 0.671 176.973 176.300 0.004 0.000 1.044 49 R CA 0.625 56.726 56.100 0.002 0.000 1.105 49 R CB -1.156 29.146 30.300 0.003 0.000 0.989 49 R HN 0.693 nan 8.270 nan 0.000 0.447 50 G N -1.350 107.453 108.800 0.004 0.000 2.358 50 G HA2 0.340 4.300 3.960 -0.000 0.000 0.301 50 G HA3 0.340 4.300 3.960 -0.000 0.000 0.301 50 G C 0.031 174.933 174.900 0.005 0.000 1.539 50 G CA -0.284 44.820 45.100 0.007 0.000 0.893 50 G HN 0.469 nan 8.290 nan 0.000 0.636 51 A N -0.567 122.257 122.820 0.006 0.000 1.902 51 A HA 0.347 4.667 4.320 -0.000 0.000 0.217 51 A C 1.310 178.894 177.584 0.000 0.000 1.181 51 A CA 2.130 54.169 52.037 0.003 0.000 0.623 51 A CB -0.451 18.551 19.000 0.004 0.000 0.818 51 A HN 1.453 nan 8.150 nan 0.000 0.443 52 V N 1.081 120.994 119.914 -0.001 0.000 2.567 52 V HA 0.399 4.519 4.120 -0.000 0.000 0.289 52 V C -0.205 175.884 176.094 -0.008 0.000 1.049 52 V CA -0.676 61.620 62.300 -0.006 0.000 0.969 52 V CB 1.409 33.227 31.823 -0.010 0.000 0.995 52 V HN 0.321 nan 8.190 nan 0.000 0.471 53 K N 1.961 122.355 120.400 -0.010 0.000 2.395 53 K HA 0.499 4.819 4.320 -0.000 0.000 0.247 53 K C -0.350 176.241 176.600 -0.015 0.000 0.973 53 K CA -0.869 55.412 56.287 -0.010 0.000 0.828 53 K CB 1.839 34.335 32.500 -0.007 0.000 1.272 53 K HN 0.686 nan 8.250 nan 0.000 0.439 54 E N -0.039 120.153 120.200 -0.014 0.000 2.452 54 E HA 0.114 4.464 4.350 -0.000 0.000 0.261 54 E C 0.727 177.319 176.600 -0.013 0.000 0.987 54 E CA 1.154 57.544 56.400 -0.017 0.000 0.926 54 E CB 0.148 29.843 29.700 -0.009 0.000 0.934 54 E HN 0.827 nan 8.360 nan 0.000 0.452 55 G N 3.209 111.999 108.800 -0.017 0.000 2.241 55 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.244 55 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.244 55 G C -0.227 174.665 174.900 -0.013 0.000 0.998 55 G CA 0.031 45.124 45.100 -0.012 0.000 0.621 55 G HN 0.583 nan 8.290 nan 0.000 0.519 56 D N 0.937 121.327 120.400 -0.016 0.000 2.425 56 D HA 0.427 5.067 4.640 -0.000 0.000 0.247 56 D C 0.645 176.934 176.300 -0.018 0.000 1.147 56 D CA -0.053 53.938 54.000 -0.014 0.000 0.879 56 D CB 1.734 42.526 40.800 -0.014 0.000 1.179 56 D HN 0.180 nan 8.370 nan 0.000 0.456 57 V N 3.135 123.041 119.914 -0.013 0.000 2.488 57 V HA 0.308 4.428 4.120 -0.000 0.000 0.277 57 V C 0.656 176.742 176.094 -0.014 0.000 1.046 57 V CA -0.257 62.035 62.300 -0.014 0.000 0.986 57 V CB 1.057 32.875 31.823 -0.008 0.000 0.989 57 V HN 0.437 nan 8.190 nan 0.000 0.475 58 V N 3.224 123.127 119.914 -0.018 0.000 3.167 58 V HA 0.736 4.856 4.120 -0.000 0.000 0.310 58 V C -0.794 175.291 176.094 -0.014 0.000 1.207 58 V CA -1.181 61.110 62.300 -0.015 0.000 1.059 58 V CB 2.474 34.284 31.823 -0.021 0.000 1.079 58 V HN 0.709 nan 8.190 nan 0.000 0.446 59 K N 0.950 121.344 120.400 -0.009 0.000 2.207 59 K HA 0.911 5.231 4.320 -0.000 0.000 0.255 59 K C -0.659 175.932 176.600 -0.016 0.000 0.941 59 K CA -0.229 56.055 56.287 -0.006 0.000 0.825 59 K CB 2.017 34.523 32.500 0.010 0.000 1.119 59 K HN 1.278 nan 8.250 nan 0.000 0.430 60 A N 1.417 124.220 122.820 -0.029 0.000 2.606 60 A HA 0.556 4.876 4.320 -0.000 0.000 0.293 60 A C -1.702 175.824 177.584 -0.097 0.000 1.082 60 A CA -0.695 51.306 52.037 -0.059 0.000 0.685 60 A CB 1.765 20.727 19.000 -0.064 0.000 1.284 60 A HN 0.440 nan 8.150 nan 0.000 0.408 61 V N 1.673 121.478 119.914 -0.181 0.000 2.547 61 V HA 0.635 4.755 4.120 -0.000 0.000 0.299 61 V C -0.271 175.668 176.094 -0.259 0.000 1.040 61 V CA -0.452 61.660 62.300 -0.312 0.000 0.913 61 V CB 1.630 33.005 31.823 -0.747 0.000 0.992 61 V HN 0.882 nan 8.190 nan 0.000 0.449 62 V N 6.637 126.426 119.914 -0.209 0.000 2.686 62 V HA 0.257 4.377 4.120 -0.000 0.000 0.295 62 V C 0.832 176.815 176.094 -0.184 0.000 1.055 62 V CA 0.653 62.863 62.300 -0.149 0.000 1.050 62 V CB 1.238 33.011 31.823 -0.084 0.000 0.984 62 V HN 1.070 nan 8.190 nan 0.000 0.482 63 V N 1.435 121.246 119.914 -0.172 0.000 3.261 63 V HA 0.586 4.706 4.120 -0.000 0.000 0.330 63 V C 0.154 176.079 176.094 -0.282 0.000 1.461 63 V CA -0.260 61.923 62.300 -0.194 0.000 1.127 63 V CB -0.273 31.432 31.823 -0.197 0.000 1.044 63 V HN 0.854 nan 8.190 nan 0.000 0.499 64 R N 1.043 121.399 120.500 -0.241 0.000 4.200 64 R HA 0.400 4.740 4.340 -0.000 0.000 0.288 64 R C -0.524 175.734 176.300 -0.071 0.000 1.035 64 R CA 0.633 56.518 56.100 -0.357 0.000 1.305 64 R CB 1.495 31.419 30.300 -0.626 0.000 1.269 64 R HN 0.630 nan 8.270 nan 0.000 0.508 65 T N -1.560 113.058 114.554 0.108 0.000 2.948 65 T HA 0.374 4.724 4.350 -0.000 0.000 0.285 65 T C 0.760 175.558 174.700 0.163 0.000 1.019 65 T CA -0.844 61.318 62.100 0.104 0.000 1.013 65 T CB 2.369 71.288 68.868 0.085 0.000 1.117 65 T HN 0.507 nan 8.240 nan 0.000 0.533 66 K N -0.548 119.913 120.400 0.101 0.000 2.352 66 K HA 0.202 4.522 4.320 -0.000 0.000 0.194 66 K C 0.478 177.112 176.600 0.057 0.000 1.038 66 K CA -0.076 56.267 56.287 0.093 0.000 1.023 66 K CB 0.201 32.740 32.500 0.065 0.000 0.840 66 K HN 0.468 nan 8.250 nan 0.000 0.519 67 K N 3.020 123.444 120.400 0.040 0.000 2.285 67 K HA -0.002 4.318 4.320 -0.000 0.000 0.286 67 K C -0.593 176.013 176.600 0.010 0.000 1.072 67 K CA -0.515 55.776 56.287 0.006 0.000 0.913 67 K CB 0.677 33.161 32.500 -0.026 0.000 1.067 67 K HN 0.061 nan 8.250 nan 0.000 0.479 68 E N 3.918 124.113 120.200 -0.009 0.000 2.604 68 E HA -0.137 4.213 4.350 -0.000 0.000 0.267 68 E C -0.529 176.063 176.600 -0.013 0.000 0.970 68 E CA 0.401 56.787 56.400 -0.024 0.000 0.956 68 E CB 0.182 29.858 29.700 -0.039 0.000 0.939 68 E HN 0.394 nan 8.360 nan 0.000 0.465 69 I N 2.280 122.844 120.570 -0.009 0.000 2.437 69 I HA 0.205 4.375 4.170 -0.000 0.000 0.298 69 I C 0.648 176.760 176.117 -0.009 0.000 0.984 69 I CA -0.471 60.832 61.300 0.005 0.000 1.214 69 I CB 1.324 39.345 38.000 0.035 0.000 1.365 69 I HN 0.351 nan 8.210 nan 0.000 0.469 70 K N 5.889 126.286 120.400 -0.004 0.000 2.156 70 K HA 0.585 4.905 4.320 -0.000 0.000 0.271 70 K C -0.593 176.007 176.600 0.001 0.000 0.995 70 K CA -0.871 55.411 56.287 -0.007 0.000 0.890 70 K CB 1.263 33.758 32.500 -0.008 0.000 1.073 70 K HN 0.353 nan 8.250 nan 0.000 0.454 71 R N 2.693 123.192 120.500 -0.002 0.000 2.514 71 R HA 0.196 4.536 4.340 -0.000 0.000 0.301 71 R C -1.843 174.458 176.300 0.002 0.000 0.962 71 R CA -2.039 54.063 56.100 0.003 0.000 0.882 71 R CB 1.198 31.498 30.300 0.001 0.000 1.143 71 R HN 0.470 nan 8.270 nan 0.000 0.452 72 P HA -0.227 nan 4.420 nan 0.000 0.217 72 P C 0.541 177.841 177.300 0.001 0.000 1.148 72 P CA 1.568 64.671 63.100 0.004 0.000 0.828 72 P CB 0.124 31.828 31.700 0.007 0.000 0.783 73 D N -1.040 119.361 120.400 0.001 0.000 2.403 73 D HA -0.008 4.632 4.640 -0.000 0.000 0.227 73 D C 1.456 177.754 176.300 -0.004 0.000 0.995 73 D CA 1.215 55.214 54.000 -0.001 0.000 0.928 73 D CB -0.877 39.923 40.800 -0.000 0.000 0.887 73 D HN 0.314 nan 8.370 nan 0.000 0.529 74 G N -0.640 108.157 108.800 -0.005 0.000 2.175 74 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.244 74 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.244 74 G C 0.448 175.341 174.900 -0.012 0.000 0.982 74 G CA 0.423 45.518 45.100 -0.008 0.000 0.641 74 G HN 0.904 nan 8.290 nan 0.000 0.527 75 S N -0.352 115.339 115.700 -0.014 0.000 2.713 75 S HA 0.921 5.391 4.470 -0.000 0.000 0.277 75 S C 0.103 174.687 174.600 -0.027 0.000 1.168 75 S CA 0.581 58.769 58.200 -0.021 0.000 0.994 75 S CB 2.328 65.514 63.200 -0.022 0.000 1.054 75 S HN 2.036 nan 8.310 nan 0.000 0.555 76 A N 0.100 122.896 122.820 -0.040 0.000 2.486 76 A HA 0.731 5.051 4.320 -0.000 0.000 0.300 76 A C -1.319 176.214 177.584 -0.084 0.000 1.048 76 A CA -0.623 51.383 52.037 -0.050 0.000 0.696 76 A CB 1.169 20.142 19.000 -0.046 0.000 1.278 76 A HN 0.968 nan 8.150 nan 0.000 0.405 77 I N 1.067 121.574 120.570 -0.105 0.000 2.436 77 I HA 0.741 4.911 4.170 -0.000 0.000 0.289 77 I C -0.247 175.712 176.117 -0.263 0.000 1.010 77 I CA -0.474 60.700 61.300 -0.212 0.000 1.098 77 I CB 1.448 39.328 38.000 -0.200 0.000 1.266 77 I HN 0.721 nan 8.210 nan 0.000 0.434 78 R N 6.185 126.460 120.500 -0.375 0.000 2.628 78 R HA 0.654 4.994 4.340 -0.000 0.000 0.288 78 R C -1.856 174.193 176.300 -0.417 0.000 0.980 78 R CA -0.428 55.507 56.100 -0.277 0.000 0.891 78 R CB 1.145 31.369 30.300 -0.127 0.000 1.188 78 R HN 0.502 nan 8.270 nan 0.000 0.450 79 F N 0.922 120.872 119.950 -0.000 0.000 2.557 79 F HA 0.306 4.833 4.527 -0.000 0.000 0.336 79 F C 0.944 176.746 175.800 0.004 0.000 1.058 79 F CA -0.692 57.310 58.000 0.003 0.000 0.988 79 F CB 1.500 40.503 39.000 0.005 0.000 1.275 79 F HN 0.555 nan 8.300 nan 0.000 0.488 80 D N -0.228 120.319 120.400 0.245 0.000 2.349 80 D HA 0.073 4.713 4.640 -0.000 0.000 0.224 80 D C -0.536 175.825 176.300 0.101 0.000 1.029 80 D CA 0.910 54.987 54.000 0.128 0.000 0.879 80 D CB -0.251 40.609 40.800 0.099 0.000 0.906 80 D HN 0.597 nan 8.370 nan 0.000 0.528 81 D N -2.300 118.169 120.400 0.114 0.000 2.768 81 D HA 0.217 4.857 4.640 -0.000 0.000 0.327 81 D C -1.260 175.068 176.300 0.047 0.000 1.302 81 D CA -0.900 53.138 54.000 0.063 0.000 0.897 81 D CB 0.265 41.087 40.800 0.036 0.000 1.420 81 D HN -0.274 nan 8.370 nan 0.000 0.494 82 N N -0.811 117.905 118.700 0.027 0.000 2.446 82 N HA 0.682 5.422 4.740 -0.000 0.000 0.265 82 N C -1.215 174.278 175.510 -0.027 0.000 0.975 82 N CA -0.589 52.466 53.050 0.008 0.000 0.928 82 N CB 1.951 40.457 38.487 0.032 0.000 1.160 82 N HN 0.655 nan 8.380 nan 0.000 0.495 83 A N 1.416 124.188 122.820 -0.080 0.000 2.354 83 A HA 0.961 5.281 4.320 -0.000 0.000 0.321 83 A C -0.775 176.747 177.584 -0.103 0.000 1.125 83 A CA -0.542 51.438 52.037 -0.095 0.000 0.799 83 A CB 1.289 20.205 19.000 -0.140 0.000 1.293 83 A HN 0.643 nan 8.150 nan 0.000 0.452 84 A N -0.450 122.315 122.820 -0.091 0.000 2.567 84 A HA 0.818 5.138 4.320 -0.000 0.000 0.289 84 A C -1.571 175.956 177.584 -0.095 0.000 1.177 84 A CA -0.525 51.450 52.037 -0.103 0.000 0.694 84 A CB 1.205 20.154 19.000 -0.085 0.000 1.292 84 A HN 1.707 nan 8.150 nan 0.000 0.425 85 V N 1.137 120.985 119.914 -0.110 0.000 2.668 85 V HA 0.396 4.516 4.120 -0.000 0.000 0.304 85 V C -0.863 175.185 176.094 -0.076 0.000 1.071 85 V CA -0.408 61.838 62.300 -0.089 0.000 0.894 85 V CB 1.613 33.368 31.823 -0.112 0.000 1.008 85 V HN 0.718 nan 8.190 nan 0.000 0.425 86 I N 6.873 127.415 120.570 -0.046 0.000 2.529 86 I HA 0.434 4.604 4.170 -0.000 0.000 0.284 86 I C 0.195 176.301 176.117 -0.019 0.000 1.082 86 I CA 0.043 61.323 61.300 -0.033 0.000 1.406 86 I CB 0.727 38.714 38.000 -0.023 0.000 1.405 86 I HN 0.553 nan 8.210 nan 0.000 0.548 87 I N 2.707 123.274 120.570 -0.006 0.000 3.239 87 I HA 0.573 4.743 4.170 -0.000 0.000 0.314 87 I C -0.967 175.163 176.117 0.021 0.000 1.126 87 I CA -1.039 60.273 61.300 0.020 0.000 0.973 87 I CB 2.105 40.138 38.000 0.054 0.000 1.252 87 I HN 0.571 nan 8.210 nan 0.000 0.463 88 N N 1.123 119.841 118.700 0.030 0.000 2.502 88 N HA 0.224 4.964 4.740 -0.000 0.000 0.280 88 N C -0.129 175.399 175.510 0.029 0.000 1.223 88 N CA -0.573 52.490 53.050 0.022 0.000 0.966 88 N CB 0.706 39.203 38.487 0.016 0.000 1.203 88 N HN 0.697 nan 8.380 nan 0.000 0.565 89 N N -0.375 118.337 118.700 0.020 0.000 2.334 89 N HA -0.153 4.587 4.740 -0.000 0.000 0.187 89 N C 0.772 176.295 175.510 0.022 0.000 1.016 89 N CA 1.298 54.360 53.050 0.020 0.000 0.879 89 N CB -0.076 38.418 38.487 0.013 0.000 0.965 89 N HN 0.513 nan 8.380 nan 0.000 0.438 90 Q N -0.411 119.402 119.800 0.020 0.000 2.432 90 Q HA 0.235 4.575 4.340 -0.000 0.000 0.205 90 Q C 0.287 176.302 176.000 0.025 0.000 0.945 90 Q CA 0.126 55.937 55.803 0.014 0.000 0.924 90 Q CB 0.386 29.128 28.738 0.006 0.000 1.016 90 Q HN 0.166 nan 8.270 nan 0.000 0.503 91 L N -0.416 120.840 121.223 0.055 0.000 4.696 91 L HA -0.196 4.144 4.340 -0.000 0.000 0.398 91 L C -0.809 176.143 176.870 0.136 0.000 0.971 91 L CA 0.546 55.456 54.840 0.118 0.000 1.427 91 L CB -2.103 40.025 42.059 0.116 0.000 1.965 91 L HN 0.347 nan 8.230 nan 0.000 0.593 92 E N 3.022 123.266 120.200 0.073 0.000 2.259 92 E HA 0.320 4.670 4.350 -0.000 0.000 0.281 92 E C -1.893 174.740 176.600 0.054 0.000 1.027 92 E CA -1.841 54.596 56.400 0.063 0.000 0.838 92 E CB 0.780 30.497 29.700 0.028 0.000 1.066 92 E HN 0.090 nan 8.360 nan 0.000 0.401 93 P HA -0.085 nan 4.420 nan 0.000 0.263 93 P C 0.129 177.432 177.300 0.005 0.000 1.195 93 P CA 0.180 63.293 63.100 0.020 0.000 0.762 93 P CB 0.745 32.449 31.700 0.006 0.000 0.799 94 R N 2.536 123.036 120.500 0.002 0.000 2.148 94 R HA -0.006 4.334 4.340 -0.000 0.000 0.227 94 R C 1.563 177.859 176.300 -0.006 0.000 1.103 94 R CA 0.749 56.849 56.100 -0.000 0.000 0.983 94 R CB -0.665 29.635 30.300 0.000 0.000 0.874 94 R HN 0.567 nan 8.270 nan 0.000 0.451 95 G N -0.047 108.744 108.800 -0.015 0.000 2.631 95 G HA2 0.025 3.985 3.960 -0.000 0.000 0.271 95 G HA3 0.025 3.985 3.960 -0.000 0.000 0.271 95 G C 0.745 175.623 174.900 -0.036 0.000 1.302 95 G CA 0.504 45.589 45.100 -0.025 0.000 1.002 95 G HN 0.273 nan 8.290 nan 0.000 0.519 96 T N -3.648 110.874 114.554 -0.053 0.000 3.016 96 T HA 0.384 4.734 4.350 -0.000 0.000 0.271 96 T C 0.782 175.422 174.700 -0.100 0.000 0.968 96 T CA -0.120 61.947 62.100 -0.054 0.000 0.891 96 T CB 0.290 69.140 68.868 -0.030 0.000 1.149 96 T HN 0.460 nan 8.240 nan 0.000 0.524 97 R N 0.134 120.528 120.500 -0.176 0.000 2.766 97 R HA 0.677 5.017 4.340 -0.000 0.000 0.270 97 R C -1.822 174.200 176.300 -0.463 0.000 1.035 97 R CA -0.646 55.267 56.100 -0.311 0.000 0.911 97 R CB 1.965 32.023 30.300 -0.404 0.000 1.243 97 R HN 0.238 nan 8.270 nan 0.000 0.460 98 V N -0.568 119.004 119.914 -0.570 0.000 2.888 98 V HA 0.720 4.840 4.120 -0.000 0.000 0.309 98 V C -1.561 174.158 176.094 -0.624 0.000 1.114 98 V CA -0.756 61.227 62.300 -0.528 0.000 0.940 98 V CB 1.905 33.590 31.823 -0.230 0.000 1.021 98 V HN 0.555 nan 8.190 nan 0.000 0.426 99 F N 3.272 123.201 119.950 -0.036 0.000 2.470 99 F HA 0.985 5.512 4.527 -0.000 0.000 0.329 99 F C 1.058 176.831 175.800 -0.044 0.000 1.072 99 F CA 0.252 58.233 58.000 -0.032 0.000 0.989 99 F CB 1.638 40.621 39.000 -0.028 0.000 1.193 99 F HN 1.301 nan 8.300 nan 0.000 0.481 100 G N 1.924 110.820 108.800 0.161 0.000 2.846 100 G HA2 -0.101 3.858 3.960 -0.000 0.000 0.660 100 G HA3 -0.101 3.858 3.960 -0.000 0.000 0.660 100 G C -2.979 171.931 174.900 0.016 0.000 1.464 100 G CA -1.258 43.885 45.100 0.071 0.000 0.891 100 G HN 0.548 nan 8.290 nan 0.000 0.552 101 P HA 0.554 nan 4.420 nan 0.000 0.274 101 P C 0.302 177.544 177.300 -0.096 0.000 1.256 101 P CA 0.462 63.583 63.100 0.034 0.000 0.795 101 P CB 1.387 33.199 31.700 0.187 0.000 1.038 102 V N -4.005 115.897 119.914 -0.019 0.000 3.167 102 V HA 0.912 5.032 4.120 -0.000 0.000 0.310 102 V C -0.920 175.245 176.094 0.118 0.000 1.207 102 V CA -1.471 60.784 62.300 -0.075 0.000 1.059 102 V CB 1.235 33.023 31.823 -0.057 0.000 1.079 102 V HN 0.694 nan 8.190 nan 0.000 0.446 103 A N 1.113 124.001 122.820 0.114 0.000 2.288 103 A HA 0.632 4.951 4.320 -0.000 0.000 0.320 103 A C 1.051 178.700 177.584 0.108 0.000 1.217 103 A CA -0.407 51.746 52.037 0.193 0.000 0.840 103 A CB 0.852 19.996 19.000 0.241 0.000 1.179 103 A HN 1.108 nan 8.150 nan 0.000 0.504 104 R N 1.414 121.972 120.500 0.097 0.000 2.316 104 R HA -0.192 4.148 4.340 -0.000 0.000 0.232 104 R C 0.215 176.560 176.300 0.075 0.000 1.137 104 R CA 1.708 57.852 56.100 0.073 0.000 1.012 104 R CB -0.254 30.081 30.300 0.057 0.000 0.859 104 R HN 0.642 nan 8.270 nan 0.000 0.474 105 E N 1.532 121.781 120.200 0.081 0.000 2.219 105 E HA -0.125 4.225 4.350 -0.000 0.000 0.198 105 E C 1.865 178.528 176.600 0.103 0.000 0.998 105 E CA 1.048 57.496 56.400 0.080 0.000 0.818 105 E CB -0.242 29.505 29.700 0.078 0.000 0.741 105 E HN 0.427 nan 8.360 nan 0.000 0.477 106 L N -0.182 121.106 121.223 0.108 0.000 2.191 106 L HA -0.140 4.200 4.340 -0.000 0.000 0.212 106 L C 2.542 179.537 176.870 0.208 0.000 1.103 106 L CA 1.045 55.991 54.840 0.177 0.000 0.769 106 L CB -0.279 41.848 42.059 0.114 0.000 0.908 106 L HN 0.085 nan 8.230 nan 0.000 0.438 107 R N 0.601 121.173 120.500 0.119 0.000 2.055 107 R HA -0.149 4.191 4.340 -0.000 0.000 0.228 107 R C 2.272 178.606 176.300 0.057 0.000 1.143 107 R CA 1.558 57.706 56.100 0.080 0.000 0.945 107 R CB -0.140 30.192 30.300 0.053 0.000 0.841 107 R HN 0.404 nan 8.270 nan 0.000 0.429 108 E N 0.536 120.769 120.200 0.056 0.000 2.267 108 E HA -0.213 4.137 4.350 -0.000 0.000 0.197 108 E C 1.224 177.846 176.600 0.037 0.000 0.998 108 E CA 0.991 57.413 56.400 0.037 0.000 0.830 108 E CB -0.063 29.660 29.700 0.038 0.000 0.751 108 E HN 0.209 nan 8.360 nan 0.000 0.491 109 K N 0.145 120.594 120.400 0.082 0.000 2.305 109 K HA 0.040 4.360 4.320 -0.000 0.000 0.199 109 K C 1.157 177.704 176.600 -0.088 0.000 1.047 109 K CA 0.893 57.234 56.287 0.090 0.000 0.976 109 K CB 0.303 32.980 32.500 0.295 0.000 0.765 109 K HN 0.381 nan 8.250 nan 0.000 0.474 110 G N 1.383 110.135 108.800 -0.079 0.000 2.215 110 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.198 110 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.198 110 G C -0.196 174.468 174.900 -0.394 0.000 1.047 110 G CA -0.483 44.484 45.100 -0.222 0.000 0.747 110 G HN 0.183 nan 8.290 nan 0.000 0.495 111 F N 0.924 120.870 119.950 -0.005 0.000 2.883 111 F HA 0.412 4.939 4.527 -0.000 0.000 0.312 111 F C 2.124 177.916 175.800 -0.014 0.000 1.246 111 F CA -0.904 57.089 58.000 -0.011 0.000 1.238 111 F CB 0.279 39.271 39.000 -0.012 0.000 1.195 111 F HN 0.054 nan 8.300 nan 0.000 0.526 112 M N -0.198 119.437 119.600 0.059 0.000 2.151 112 M HA -0.303 4.177 4.480 -0.000 0.000 0.256 112 M C 2.460 178.785 176.300 0.042 0.000 1.072 112 M CA 1.797 57.120 55.300 0.039 0.000 1.090 112 M CB -1.033 31.567 32.600 0.000 0.000 1.294 112 M HN 0.212 nan 8.290 nan 0.000 0.415 113 K N 0.389 120.811 120.400 0.037 0.000 2.089 113 K HA -0.167 4.153 4.320 -0.000 0.000 0.210 113 K C 1.663 178.276 176.600 0.022 0.000 1.048 113 K CA 1.573 57.873 56.287 0.022 0.000 0.926 113 K CB -0.356 32.156 32.500 0.021 0.000 0.714 113 K HN 0.227 nan 8.250 nan 0.000 0.448 114 I N -0.321 120.282 120.570 0.055 0.000 2.202 114 I HA -0.226 3.944 4.170 -0.000 0.000 0.242 114 I C 2.086 178.211 176.117 0.013 0.000 1.091 114 I CA 0.858 62.173 61.300 0.025 0.000 1.368 114 I CB -0.595 37.430 38.000 0.042 0.000 1.058 114 I HN -0.080 nan 8.210 nan 0.000 0.410 115 V N 0.925 120.868 119.914 0.047 0.000 2.231 115 V HA -0.334 3.786 4.120 -0.000 0.000 0.248 115 V C 2.710 178.813 176.094 0.014 0.000 1.054 115 V CA 2.443 64.764 62.300 0.035 0.000 1.015 115 V CB -1.356 30.499 31.823 0.052 0.000 0.638 115 V HN 0.652 nan 8.190 nan 0.000 0.444 116 S N 0.096 115.802 115.700 0.011 0.000 2.370 116 S HA -0.226 4.244 4.470 -0.000 0.000 0.226 116 S C 2.043 176.634 174.600 -0.015 0.000 1.033 116 S CA 1.880 60.080 58.200 0.000 0.000 1.011 116 S CB -0.870 62.329 63.200 -0.001 0.000 0.852 116 S HN 0.456 nan 8.310 nan 0.000 0.457 117 L N 1.527 122.734 121.223 -0.026 0.000 2.127 117 L HA 0.030 4.370 4.340 -0.000 0.000 0.211 117 L C 1.680 178.507 176.870 -0.071 0.000 1.089 117 L CA 0.667 55.474 54.840 -0.055 0.000 0.757 117 L CB -0.797 41.219 42.059 -0.072 0.000 0.899 117 L HN 0.488 nan 8.230 nan 0.000 0.434 118 A N 0.017 122.805 122.820 -0.054 0.000 2.462 118 A HA 0.149 4.469 4.320 -0.000 0.000 0.243 118 A C -1.267 176.302 177.584 -0.025 0.000 1.076 118 A CA -0.862 51.145 52.037 -0.050 0.000 0.773 118 A CB -0.257 18.724 19.000 -0.030 0.000 1.010 118 A HN 0.114 nan 8.150 nan 0.000 0.493 119 P HA -0.037 nan 4.420 nan 0.000 0.223 119 P C 0.221 177.534 177.300 0.021 0.000 1.151 119 P CA 1.129 64.233 63.100 0.007 0.000 0.787 119 P CB 0.410 32.124 31.700 0.024 0.000 0.788 120 E N -1.139 119.077 120.200 0.028 0.000 2.372 120 E HA 0.435 4.785 4.350 -0.000 0.000 0.279 120 E C -1.895 174.737 176.600 0.054 0.000 0.946 120 E CA -0.779 55.647 56.400 0.043 0.000 0.769 120 E CB 2.716 32.451 29.700 0.059 0.000 1.230 120 E HN -0.376 nan 8.360 nan 0.000 0.442 121 V N 4.905 124.855 119.914 0.060 0.000 2.447 121 V HA 0.400 4.520 4.120 -0.000 0.000 0.292 121 V C -0.316 175.829 176.094 0.086 0.000 1.021 121 V CA -0.506 61.839 62.300 0.074 0.000 0.850 121 V CB 0.987 32.841 31.823 0.053 0.000 1.005 121 V HN 0.555 nan 8.190 nan 0.000 0.426 122 L N 0.000 121.302 121.223 0.131 0.000 2.949 122 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 122 L CA 0.000 54.897 54.840 0.094 0.000 0.813 122 L CB 0.000 42.107 42.059 0.081 0.000 0.961 122 L HN 0.000 nan 8.230 nan 0.000 0.502