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 2vho_1_L DATA FIRST_RESID 1 DATA SEQUENCE ATVNQLVRKP RARKVAKSNV PALEACPQKR GVCTRVYTTT PKKPNSALRK DATA SEQUENCE VCRVRLTNGF EVTSYIGGEG HNLQEHSVIL IRGGRVKDLP GVRYHTVRGA DATA SEQUENCE LDCSGVKDRK QARSKYGVKR PKA 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 0.000 177.584 177.584 -0.000 0.000 1.274 1 A CA 0.000 52.037 52.037 -0.001 0.000 0.836 1 A CB 0.000 19.000 19.000 -0.001 0.000 0.831 2 T N 0.911 115.464 114.554 -0.000 0.000 2.900 2 T HA 0.382 4.732 4.350 -0.000 0.000 0.307 2 T C 1.823 176.522 174.700 -0.000 0.000 1.065 2 T CA 0.337 62.436 62.100 -0.000 0.000 1.105 2 T CB 0.918 69.785 68.868 -0.000 0.000 0.979 2 T HN 0.951 nan 8.240 nan 0.000 0.544 3 V N 3.565 123.479 119.914 -0.000 0.000 2.215 3 V HA -0.279 3.841 4.120 -0.000 0.000 0.249 3 V C 2.372 178.466 176.094 -0.000 0.000 1.054 3 V CA 2.025 64.325 62.300 -0.000 0.000 1.012 3 V CB -1.001 30.821 31.823 -0.000 0.000 0.639 3 V HN 0.743 nan 8.190 nan 0.000 0.448 4 N N -0.021 118.679 118.700 -0.000 0.000 2.037 4 N HA -0.231 4.509 4.740 -0.000 0.000 0.196 4 N C 1.869 177.379 175.510 -0.000 0.000 1.034 4 N CA 1.719 54.769 53.050 -0.000 0.000 0.861 4 N CB -0.611 37.876 38.487 -0.000 0.000 1.039 4 N HN 0.504 nan 8.380 nan 0.000 0.427 5 Q N -0.174 119.626 119.800 -0.000 0.000 2.268 5 Q HA -0.183 4.157 4.340 -0.000 0.000 0.213 5 Q C 1.921 177.920 176.000 -0.000 0.000 0.995 5 Q CA 1.207 57.010 55.803 -0.000 0.000 0.901 5 Q CB -0.199 28.539 28.738 -0.000 0.000 0.921 5 Q HN 0.486 nan 8.270 nan 0.000 0.421 6 L N -1.486 119.736 121.223 -0.000 0.000 2.221 6 L HA -0.058 4.282 4.340 -0.000 0.000 0.202 6 L C 2.374 179.244 176.870 -0.000 0.000 1.074 6 L CA 0.099 54.938 54.840 -0.000 0.000 0.795 6 L CB -0.373 41.685 42.059 -0.000 0.000 0.960 6 L HN -0.040 nan 8.230 nan 0.000 0.458 7 V N 0.652 120.566 119.914 -0.000 0.000 2.231 7 V HA -0.395 3.725 4.120 -0.000 0.000 0.250 7 V C 2.757 178.851 176.094 -0.000 0.000 1.058 7 V CA 2.335 64.635 62.300 -0.000 0.000 1.022 7 V CB -0.518 31.305 31.823 -0.000 0.000 0.640 7 V HN 0.443 nan 8.190 nan 0.000 0.445 8 R N 1.020 121.520 120.500 -0.000 0.000 2.127 8 R HA -0.159 4.181 4.340 -0.000 0.000 0.228 8 R C 0.751 177.051 176.300 0.000 0.000 1.125 8 R CA 1.873 57.973 56.100 -0.000 0.000 0.904 8 R CB -0.118 30.182 30.300 -0.000 0.000 0.831 8 R HN 0.589 nan 8.270 nan 0.000 0.431 9 K N 0.677 121.077 120.400 -0.000 0.000 2.376 9 K HA 0.442 4.762 4.320 -0.000 0.000 0.257 9 K C -2.782 173.818 176.600 -0.000 0.000 0.939 9 K CA -2.289 53.998 56.287 -0.000 0.000 0.809 9 K CB 2.501 35.001 32.500 0.000 0.000 1.121 9 K HN 0.037 nan 8.250 nan 0.000 0.425 10 P HA 0.284 nan 4.420 nan 0.000 0.317 10 P C -0.613 176.687 177.300 -0.000 0.000 1.307 10 P CA -0.837 62.263 63.100 -0.000 0.000 0.749 10 P CB 0.488 32.188 31.700 -0.000 0.000 1.377 11 R N -0.740 119.760 120.500 -0.000 0.000 2.801 11 R HA 0.581 4.921 4.340 -0.000 0.000 0.273 11 R C -0.089 176.211 176.300 -0.001 0.000 1.080 11 R CA -0.262 55.837 56.100 -0.001 0.000 1.197 11 R CB -1.015 29.284 30.300 -0.001 0.000 1.109 11 R HN 0.576 nan 8.270 nan 0.000 0.535 12 A N 1.915 124.734 122.820 -0.001 0.000 2.499 12 A HA 0.352 4.672 4.320 -0.000 0.000 0.280 12 A C 0.624 178.208 177.584 -0.001 0.000 1.135 12 A CA -0.801 51.235 52.037 -0.001 0.000 0.744 12 A CB 0.869 19.869 19.000 -0.000 0.000 1.213 12 A HN 0.524 nan 8.150 nan 0.000 0.434 13 R N 2.189 122.688 120.500 -0.001 0.000 2.179 13 R HA -0.156 4.184 4.340 -0.000 0.000 0.238 13 R C 0.639 176.938 176.300 -0.001 0.000 1.119 13 R CA 1.970 58.069 56.100 -0.001 0.000 0.915 13 R CB -0.981 29.318 30.300 -0.001 0.000 0.870 13 R HN 1.298 nan 8.270 nan 0.000 0.432 14 K N -1.118 119.281 120.400 -0.001 0.000 7.140 14 K HA -0.089 4.231 4.320 -0.000 0.000 0.736 14 K C -1.250 175.350 176.600 -0.001 0.000 2.402 14 K CA 0.471 56.757 56.287 -0.001 0.000 1.819 14 K CB -0.788 31.710 32.500 -0.002 0.000 2.719 14 K HN -0.010 nan 8.250 nan 0.000 0.294 15 V N 2.102 122.015 119.914 -0.001 0.000 2.686 15 V HA 0.691 4.811 4.120 -0.000 0.000 0.295 15 V C 0.851 176.943 176.094 -0.002 0.000 1.057 15 V CA -0.020 62.279 62.300 -0.001 0.000 1.012 15 V CB 1.383 33.206 31.823 0.001 0.000 1.006 15 V HN 0.876 nan 8.190 nan 0.000 0.477 16 A N 3.918 126.736 122.820 -0.003 0.000 2.267 16 A HA 0.691 5.011 4.320 -0.000 0.000 0.315 16 A C -0.079 177.501 177.584 -0.006 0.000 1.297 16 A CA -0.929 51.105 52.037 -0.006 0.000 0.865 16 A CB 0.358 19.354 19.000 -0.007 0.000 1.165 16 A HN 0.900 nan 8.150 nan 0.000 0.513 17 K N 1.447 121.844 120.400 -0.007 0.000 2.336 17 K HA 0.376 4.696 4.320 -0.000 0.000 0.262 17 K C 0.308 176.901 176.600 -0.012 0.000 0.992 17 K CA -0.057 56.226 56.287 -0.007 0.000 0.927 17 K CB 0.230 32.726 32.500 -0.007 0.000 0.956 17 K HN 0.349 nan 8.250 nan 0.000 0.495 18 S N 0.861 116.554 115.700 -0.012 0.000 2.508 18 S HA 0.202 4.672 4.470 -0.000 0.000 0.284 18 S C -0.190 174.396 174.600 -0.024 0.000 1.192 18 S CA -0.920 57.270 58.200 -0.017 0.000 1.070 18 S CB 0.142 63.335 63.200 -0.011 0.000 1.004 18 S HN 0.520 nan 8.310 nan 0.000 0.493 19 N N 2.682 121.357 118.700 -0.042 0.000 2.471 19 N HA 0.136 4.876 4.740 -0.000 0.000 0.205 19 N C -0.985 174.466 175.510 -0.097 0.000 1.251 19 N CA 0.215 53.222 53.050 -0.071 0.000 0.843 19 N CB 0.073 38.504 38.487 -0.093 0.000 1.044 19 N HN 0.286 nan 8.380 nan 0.000 0.461 20 V N 1.509 121.413 119.914 -0.016 0.000 2.674 20 V HA 0.167 4.287 4.120 -0.000 0.000 0.279 20 V C -2.263 173.891 176.094 0.100 0.000 1.051 20 V CA -0.969 61.393 62.300 0.103 0.000 0.912 20 V CB 2.855 34.713 31.823 0.058 0.000 1.044 20 V HN -0.017 nan 8.190 nan 0.000 0.464 21 P HA 0.172 nan 4.420 nan 0.000 0.249 21 P C 0.932 178.053 177.300 -0.298 0.000 1.593 21 P CA 0.155 63.134 63.100 -0.201 0.000 0.896 21 P CB 0.613 32.048 31.700 -0.442 0.000 1.581 22 A N -0.206 122.571 122.820 -0.072 0.000 2.168 22 A HA 0.085 4.405 4.320 -0.000 0.000 0.215 22 A C 0.888 178.436 177.584 -0.061 0.000 1.152 22 A CA 0.306 52.286 52.037 -0.095 0.000 0.716 22 A CB -0.832 18.214 19.000 0.077 0.000 0.794 22 A HN 0.294 nan 8.150 nan 0.000 0.465 23 L N -2.730 118.462 121.223 -0.052 0.000 1.535 23 L HA -0.269 4.070 4.340 -0.000 0.000 0.352 23 L C 0.703 177.570 176.870 -0.005 0.000 1.047 23 L CA 1.267 56.084 54.840 -0.038 0.000 1.223 23 L CB -0.627 41.405 42.059 -0.045 0.000 0.517 23 L HN 0.687 nan 8.230 nan 0.000 0.233 24 E N 0.512 120.716 120.200 0.007 0.000 2.325 24 E HA -0.262 4.088 4.350 -0.000 0.000 0.232 24 E C 0.842 177.448 176.600 0.009 0.000 1.276 24 E CA 1.182 57.590 56.400 0.013 0.000 0.717 24 E CB -1.119 28.592 29.700 0.018 0.000 1.192 24 E HN 2.013 nan 8.360 nan 0.000 0.380 25 A N -1.666 121.158 122.820 0.007 0.000 2.774 25 A HA -0.319 4.001 4.320 -0.000 0.000 0.290 25 A C 0.644 178.232 177.584 0.007 0.000 1.484 25 A CA 1.245 53.285 52.037 0.006 0.000 0.863 25 A CB -2.560 16.442 19.000 0.005 0.000 0.989 25 A HN 0.522 nan 8.150 nan 0.000 0.554 26 C N 0.857 120.163 119.300 0.009 0.000 2.593 26 C HA 0.412 4.872 4.460 -0.000 0.000 0.409 26 C C 0.733 175.732 174.990 0.015 0.000 1.304 26 C CA -0.461 58.563 59.018 0.011 0.000 2.007 26 C CB 0.364 28.110 27.740 0.009 0.000 2.614 26 C HN 0.703 nan 8.230 nan 0.000 0.585 27 P HA -0.118 nan 4.420 nan 0.000 0.208 27 P C -0.083 177.231 177.300 0.023 0.000 1.195 27 P CA 1.827 64.934 63.100 0.013 0.000 0.927 27 P CB 0.142 31.847 31.700 0.008 0.000 0.778 28 Q N -1.805 118.007 119.800 0.020 0.000 2.615 28 Q HA 0.531 4.871 4.340 -0.000 0.000 0.298 28 Q C -0.739 175.268 176.000 0.013 0.000 1.023 28 Q CA -0.897 54.922 55.803 0.027 0.000 0.768 28 Q CB 1.747 30.502 28.738 0.028 0.000 1.500 28 Q HN -0.133 nan 8.270 nan 0.000 0.441 29 K N 0.727 121.130 120.400 0.005 0.000 2.385 29 K HA 0.487 4.807 4.320 -0.000 0.000 0.248 29 K C -0.844 175.752 176.600 -0.007 0.000 0.955 29 K CA -0.776 55.506 56.287 -0.008 0.000 0.816 29 K CB 2.716 35.196 32.500 -0.034 0.000 1.250 29 K HN 0.693 nan 8.250 nan 0.000 0.434 30 R N 0.344 120.841 120.500 -0.004 0.000 2.297 30 R HA 0.500 4.840 4.340 -0.000 0.000 0.308 30 R C -0.206 176.088 176.300 -0.010 0.000 1.029 30 R CA -0.292 55.806 56.100 -0.003 0.000 0.929 30 R CB 0.816 31.117 30.300 0.000 0.000 1.046 30 R HN 0.706 nan 8.270 nan 0.000 0.461 31 G N 1.481 110.275 108.800 -0.010 0.000 2.420 31 G HA2 0.394 4.354 3.960 -0.000 0.000 0.331 31 G HA3 0.394 4.354 3.960 -0.000 0.000 0.331 31 G C 0.253 175.141 174.900 -0.020 0.000 1.168 31 G CA -0.747 44.342 45.100 -0.018 0.000 0.936 31 G HN 0.479 nan 8.290 nan 0.000 0.479 32 V N 0.307 120.200 119.914 -0.035 0.000 3.125 32 V HA 0.101 4.221 4.120 -0.000 0.000 0.249 32 V C 1.281 177.334 176.094 -0.068 0.000 1.113 32 V CA 0.610 62.877 62.300 -0.055 0.000 1.106 32 V CB -0.661 31.115 31.823 -0.077 0.000 0.768 32 V HN 1.429 nan 8.190 nan 0.000 0.468 33 C N 1.453 120.720 119.300 -0.054 0.000 1.781 33 C HA -0.194 4.266 4.460 -0.000 0.000 0.252 33 C C 1.293 176.251 174.990 -0.053 0.000 0.701 33 C CA 0.534 59.529 59.018 -0.038 0.000 3.125 33 C CB -1.626 26.108 27.740 -0.009 0.000 1.781 33 C HN 0.657 nan 8.230 nan 0.000 0.294 34 T N 3.235 117.764 114.554 -0.042 0.000 3.010 34 T HA 0.227 4.577 4.350 -0.000 0.000 0.252 34 T C 0.741 175.455 174.700 0.023 0.000 1.047 34 T CA 1.257 63.337 62.100 -0.034 0.000 1.140 34 T CB -0.045 68.799 68.868 -0.040 0.000 0.885 34 T HN 0.904 nan 8.240 nan 0.000 0.464 35 R N 1.073 121.588 120.500 0.026 0.000 2.707 35 R HA 0.522 4.862 4.340 -0.000 0.000 0.272 35 R C -1.719 174.636 176.300 0.092 0.000 1.011 35 R CA -1.081 55.068 56.100 0.081 0.000 0.893 35 R CB 1.658 32.019 30.300 0.101 0.000 1.233 35 R HN 0.040 nan 8.270 nan 0.000 0.464 36 V N 1.108 121.097 119.914 0.125 0.000 2.233 36 V HA 0.527 4.647 4.120 -0.000 0.000 0.261 36 V C -0.545 175.623 176.094 0.123 0.000 1.076 36 V CA -0.853 61.486 62.300 0.065 0.000 1.001 36 V CB -0.029 31.761 31.823 -0.054 0.000 1.206 36 V HN 0.509 nan 8.190 nan 0.000 0.468 37 Y N 2.431 122.710 120.300 -0.035 0.000 2.550 37 Y HA 0.460 5.010 4.550 0.000 0.000 0.343 37 Y C 1.406 177.294 175.900 -0.020 0.000 1.245 37 Y CA 0.822 58.910 58.100 -0.020 0.000 1.462 37 Y CB 1.246 39.702 38.460 -0.007 0.000 1.340 37 Y HN 0.773 nan 8.280 nan 0.000 0.604 38 T N -0.173 114.370 114.554 -0.017 0.000 3.141 38 T HA 0.442 4.792 4.350 -0.000 0.000 0.377 38 T C -0.333 174.362 174.700 -0.008 0.000 1.258 38 T CA -0.641 61.460 62.100 0.002 0.000 1.263 38 T CB 0.037 68.891 68.868 -0.024 0.000 1.066 38 T HN 0.704 nan 8.240 nan 0.000 0.546 39 T N 0.399 114.989 114.554 0.060 0.000 2.937 39 T HA 0.762 5.112 4.350 -0.000 0.000 0.283 39 T C 0.019 174.741 174.700 0.037 0.000 1.012 39 T CA -0.589 61.547 62.100 0.060 0.000 0.997 39 T CB 1.592 70.543 68.868 0.138 0.000 1.136 39 T HN 0.659 nan 8.240 nan 0.000 0.551 40 T N 1.562 116.133 114.554 0.029 0.000 2.771 40 T HA 0.618 4.968 4.350 -0.000 0.000 0.281 40 T C -2.342 172.365 174.700 0.012 0.000 0.982 40 T CA -1.395 60.716 62.100 0.018 0.000 0.978 40 T CB 0.849 69.724 68.868 0.013 0.000 0.930 40 T HN 0.673 nan 8.240 nan 0.000 0.447 41 P HA 0.205 nan 4.420 nan 0.000 0.274 41 P C 0.432 177.729 177.300 -0.005 0.000 1.264 41 P CA -0.565 62.530 63.100 -0.007 0.000 0.795 41 P CB 1.064 32.761 31.700 -0.005 0.000 1.064 42 K N -0.150 120.244 120.400 -0.010 0.000 3.029 42 K HA 0.008 4.328 4.320 -0.000 0.000 0.347 42 K C 1.970 178.569 176.600 -0.003 0.000 0.994 42 K CA 0.105 56.388 56.287 -0.007 0.000 1.278 42 K CB -0.276 32.217 32.500 -0.012 0.000 1.270 42 K HN 0.298 nan 8.250 nan 0.000 0.550 43 K N 0.791 121.189 120.400 -0.003 0.000 1.970 43 K HA -0.179 4.141 4.320 -0.000 0.000 0.225 43 K C -0.417 176.183 176.600 0.001 0.000 1.045 43 K CA 1.742 58.028 56.287 -0.001 0.000 1.002 43 K CB -1.382 31.117 32.500 -0.001 0.000 0.743 43 K HN 0.314 nan 8.250 nan 0.000 0.445 44 P HA -0.050 nan 4.420 nan 0.000 0.215 44 P C -0.455 176.848 177.300 0.006 0.000 1.157 44 P CA 0.946 64.049 63.100 0.004 0.000 0.856 44 P CB -0.065 31.637 31.700 0.004 0.000 0.786 45 N N -0.253 118.451 118.700 0.007 0.000 2.530 45 N HA 0.325 5.065 4.740 -0.000 0.000 0.277 45 N C -0.595 174.922 175.510 0.012 0.000 1.168 45 N CA -0.180 52.877 53.050 0.011 0.000 0.979 45 N CB 0.504 39.001 38.487 0.015 0.000 1.141 45 N HN -0.095 nan 8.380 nan 0.000 0.459 46 S N 0.805 116.514 115.700 0.014 0.000 2.478 46 S HA 0.809 5.279 4.470 -0.000 0.000 0.312 46 S C -0.551 174.061 174.600 0.019 0.000 1.094 46 S CA -0.616 57.592 58.200 0.014 0.000 1.081 46 S CB 1.518 64.724 63.200 0.011 0.000 1.007 46 S HN 0.749 nan 8.310 nan 0.000 0.475 47 A N 2.344 125.177 122.820 0.021 0.000 2.457 47 A HA 0.671 4.991 4.320 -0.000 0.000 0.305 47 A C -2.142 175.460 177.584 0.029 0.000 1.110 47 A CA -0.836 51.218 52.037 0.029 0.000 0.616 47 A CB 0.470 19.494 19.000 0.041 0.000 1.371 47 A HN 0.655 nan 8.150 nan 0.000 0.525 48 L N 0.922 122.168 121.223 0.038 0.000 2.495 48 L HA 0.435 4.775 4.340 -0.000 0.000 0.248 48 L C -0.193 176.716 176.870 0.065 0.000 1.229 48 L CA -0.655 54.209 54.840 0.039 0.000 0.942 48 L CB 0.698 42.775 42.059 0.030 0.000 1.242 48 L HN 0.600 nan 8.230 nan 0.000 0.484 49 R N 1.315 121.860 120.500 0.075 0.000 2.570 49 R HA 0.200 4.540 4.340 -0.000 0.000 0.277 49 R C -0.282 176.100 176.300 0.138 0.000 1.039 49 R CA 0.112 56.288 56.100 0.126 0.000 1.065 49 R CB 0.304 30.653 30.300 0.082 0.000 0.964 49 R HN 0.177 nan 8.270 nan 0.000 0.428 50 K N 1.848 122.366 120.400 0.198 0.000 2.183 50 K HA 0.406 4.726 4.320 -0.000 0.000 0.274 50 K C -0.273 176.453 176.600 0.209 0.000 1.009 50 K CA -0.501 55.875 56.287 0.149 0.000 0.888 50 K CB 1.335 33.895 32.500 0.100 0.000 1.078 50 K HN 0.457 nan 8.250 nan 0.000 0.459 51 V N -1.466 118.535 119.914 0.145 0.000 3.329 51 V HA 0.778 4.898 4.120 -0.000 0.000 0.308 51 V C -1.176 174.970 176.094 0.086 0.000 1.375 51 V CA -0.805 61.580 62.300 0.143 0.000 1.015 51 V CB 1.645 33.532 31.823 0.107 0.000 1.155 51 V HN 1.058 nan 8.190 nan 0.000 0.479 52 C N -0.359 118.976 119.300 0.059 0.000 3.259 52 C HA 0.531 4.991 4.460 -0.000 0.000 0.451 52 C C -0.633 174.346 174.990 -0.018 0.000 0.923 52 C CA -0.673 58.360 59.018 0.026 0.000 1.168 52 C CB 0.195 27.947 27.740 0.020 0.000 1.590 52 C HN 1.180 nan 8.230 nan 0.000 0.644 53 R N 1.947 122.406 120.500 -0.067 0.000 2.570 53 R HA 0.504 4.844 4.340 -0.000 0.000 0.277 53 R C 0.057 176.331 176.300 -0.043 0.000 1.039 53 R CA 0.559 56.613 56.100 -0.078 0.000 1.065 53 R CB 1.001 31.232 30.300 -0.114 0.000 0.964 53 R HN 1.373 nan 8.270 nan 0.000 0.428 54 V N 0.751 120.640 119.914 -0.042 0.000 2.567 54 V HA 0.396 4.516 4.120 -0.000 0.000 0.298 54 V C -0.247 175.824 176.094 -0.038 0.000 1.047 54 V CA -1.187 61.089 62.300 -0.039 0.000 0.880 54 V CB 1.524 33.327 31.823 -0.034 0.000 1.009 54 V HN 0.722 nan 8.190 nan 0.000 0.429 55 R N 3.621 124.094 120.500 -0.044 0.000 2.590 55 R HA 0.646 4.986 4.340 -0.000 0.000 0.274 55 R C -0.815 175.468 176.300 -0.028 0.000 1.061 55 R CA -0.120 55.958 56.100 -0.038 0.000 1.081 55 R CB 0.651 30.915 30.300 -0.060 0.000 0.984 55 R HN 0.861 nan 8.270 nan 0.000 0.448 56 L N 1.871 123.091 121.223 -0.004 0.000 2.301 56 L HA 0.307 4.647 4.340 -0.000 0.000 0.264 56 L C 1.770 178.645 176.870 0.008 0.000 1.016 56 L CA -0.792 54.050 54.840 0.005 0.000 0.821 56 L CB 1.986 44.059 42.059 0.024 0.000 1.346 56 L HN 0.853 nan 8.230 nan 0.000 0.429 57 T N -2.557 112.000 114.554 0.006 0.000 2.897 57 T HA -0.165 4.185 4.350 -0.000 0.000 0.271 57 T C 1.161 175.870 174.700 0.016 0.000 1.084 57 T CA 1.680 63.783 62.100 0.004 0.000 1.123 57 T CB -0.417 68.454 68.868 0.005 0.000 0.865 57 T HN 0.754 nan 8.240 nan 0.000 0.496 58 N N 1.519 120.252 118.700 0.055 0.000 2.392 58 N HA 0.211 4.951 4.740 -0.000 0.000 0.177 58 N C 1.375 176.910 175.510 0.043 0.000 1.066 58 N CA 0.759 53.863 53.050 0.091 0.000 0.895 58 N CB -0.317 38.276 38.487 0.178 0.000 0.988 58 N HN 0.720 nan 8.380 nan 0.000 0.457 59 G N -0.572 108.224 108.800 -0.007 0.000 2.237 59 G HA2 -0.089 3.871 3.960 -0.000 0.000 0.153 59 G HA3 -0.089 3.871 3.960 -0.000 0.000 0.153 59 G C -0.850 173.779 174.900 -0.451 0.000 1.039 59 G CA -0.507 44.468 45.100 -0.208 0.000 0.719 59 G HN 0.233 nan 8.290 nan 0.000 0.491 60 F N -0.143 119.765 119.950 -0.070 0.000 2.611 60 F HA 0.721 5.248 4.527 -0.000 0.000 0.324 60 F C 0.286 176.032 175.800 -0.089 0.000 1.061 60 F CA -0.903 57.049 58.000 -0.080 0.000 0.954 60 F CB 1.786 40.726 39.000 -0.101 0.000 1.301 60 F HN 0.212 nan 8.300 nan 0.000 0.482 61 E N 1.356 121.628 120.200 0.119 0.000 2.216 61 E HA 0.643 4.993 4.350 -0.000 0.000 0.260 61 E C -2.106 174.506 176.600 0.021 0.000 0.880 61 E CA -0.572 55.845 56.400 0.029 0.000 0.765 61 E CB 2.178 31.871 29.700 -0.011 0.000 1.174 61 E HN 0.486 nan 8.360 nan 0.000 0.417 62 V N 2.510 122.404 119.914 -0.034 0.000 3.155 62 V HA 0.555 4.675 4.120 -0.000 0.000 0.313 62 V C -0.835 175.239 176.094 -0.034 0.000 1.162 62 V CA -0.470 61.796 62.300 -0.056 0.000 1.048 62 V CB 2.391 34.092 31.823 -0.203 0.000 1.092 62 V HN 0.843 nan 8.190 nan 0.000 0.447 63 T N 1.738 116.305 114.554 0.022 0.000 2.733 63 T HA 0.525 4.875 4.350 -0.000 0.000 0.294 63 T C -0.441 174.316 174.700 0.095 0.000 0.956 63 T CA 0.025 62.142 62.100 0.029 0.000 0.987 63 T CB 0.615 69.492 68.868 0.014 0.000 0.920 63 T HN 0.754 nan 8.240 nan 0.000 0.470 64 S N 3.673 119.418 115.700 0.075 0.000 2.537 64 S HA 0.537 5.007 4.470 -0.000 0.000 0.301 64 S C -1.522 173.160 174.600 0.137 0.000 1.092 64 S CA -0.623 57.649 58.200 0.120 0.000 1.048 64 S CB 0.738 63.987 63.200 0.081 0.000 1.053 64 S HN 0.700 nan 8.310 nan 0.000 0.501 65 Y N 4.560 124.816 120.300 -0.073 0.000 2.404 65 Y HA 0.447 4.997 4.550 -0.000 0.000 0.344 65 Y C -0.241 175.495 175.900 -0.272 0.000 0.970 65 Y CA -1.525 56.464 58.100 -0.186 0.000 1.180 65 Y CB 0.048 38.344 38.460 -0.275 0.000 1.138 65 Y HN 0.525 nan 8.280 nan 0.000 0.510 66 I N 6.150 126.678 120.570 -0.071 0.000 2.278 66 I HA 0.115 4.285 4.170 -0.000 0.000 0.300 66 I C 0.926 176.798 176.117 -0.408 0.000 1.174 66 I CA -0.028 61.159 61.300 -0.188 0.000 1.347 66 I CB 0.034 38.021 38.000 -0.021 0.000 1.473 66 I HN 0.848 nan 8.210 nan 0.000 0.595 67 G N 4.916 113.295 108.800 -0.701 0.000 3.161 67 G HA2 0.532 4.492 3.960 -0.000 0.000 0.293 67 G HA3 0.532 4.492 3.960 -0.000 0.000 0.293 67 G C 0.143 174.984 174.900 -0.098 0.000 0.893 67 G CA -0.233 44.483 45.100 -0.641 0.000 1.756 67 G HN 0.703 nan 8.290 nan 0.000 0.549 68 G N 0.266 109.025 108.800 -0.069 0.000 2.692 68 G HA2 0.505 4.465 3.960 -0.000 0.000 0.291 68 G HA3 0.505 4.465 3.960 -0.000 0.000 0.291 68 G C -0.271 174.622 174.900 -0.012 0.000 1.423 68 G CA -0.697 44.390 45.100 -0.021 0.000 0.843 68 G HN 0.235 nan 8.290 nan 0.000 0.486 69 E N -0.084 120.096 120.200 -0.033 0.000 2.320 69 E HA 0.416 4.766 4.350 -0.000 0.000 0.234 69 E C 0.487 177.077 176.600 -0.016 0.000 1.290 69 E CA 0.061 56.449 56.400 -0.020 0.000 1.545 69 E CB 0.498 30.175 29.700 -0.038 0.000 1.379 69 E HN 0.877 nan 8.360 nan 0.000 0.437 70 G N 2.328 111.127 108.800 -0.002 0.000 2.733 70 G HA2 -0.066 3.894 3.960 -0.000 0.000 0.223 70 G HA3 -0.066 3.894 3.960 -0.000 0.000 0.223 70 G C -0.297 174.579 174.900 -0.040 0.000 3.546 70 G CA -0.934 44.141 45.100 -0.041 0.000 0.654 70 G HN 0.424 nan 8.290 nan 0.000 0.432 71 H N 0.192 119.265 119.070 0.004 0.000 2.503 71 H HA 0.665 5.221 4.556 -0.000 0.000 0.375 71 H C 0.567 175.903 175.328 0.013 0.000 1.801 71 H CA 0.511 56.564 56.048 0.009 0.000 1.450 71 H CB 0.788 30.560 29.762 0.016 0.000 1.601 71 H HN 0.226 nan 8.280 nan 0.000 0.581 72 N N -0.693 118.110 118.700 0.172 0.000 2.381 72 N HA 0.088 4.828 4.740 -0.000 0.000 0.248 72 N C -1.286 174.357 175.510 0.222 0.000 1.430 72 N CA -0.168 52.921 53.050 0.066 0.000 0.993 72 N CB 0.019 38.499 38.487 -0.012 0.000 1.352 72 N HN 0.580 nan 8.380 nan 0.000 0.520 73 L N -0.061 121.404 121.223 0.403 0.000 2.567 73 L HA 0.495 4.835 4.340 -0.000 0.000 0.238 73 L C 0.368 177.337 176.870 0.166 0.000 1.168 73 L CA -0.334 54.617 54.840 0.187 0.000 0.817 73 L CB 0.702 42.816 42.059 0.092 0.000 1.409 73 L HN 0.054 nan 8.230 nan 0.000 0.502 74 Q N -0.560 119.302 119.800 0.104 0.000 2.511 74 Q HA 0.173 4.513 4.340 -0.000 0.000 0.289 74 Q C 0.021 176.081 176.000 0.100 0.000 1.021 74 Q CA -0.461 55.401 55.803 0.098 0.000 0.785 74 Q CB 2.081 30.873 28.738 0.090 0.000 1.472 74 Q HN 0.559 nan 8.270 nan 0.000 0.411 75 E N 0.202 120.463 120.200 0.101 0.000 2.448 75 E HA -0.186 4.164 4.350 -0.000 0.000 0.203 75 E C 0.612 177.385 176.600 0.288 0.000 1.046 75 E CA 1.016 57.499 56.400 0.138 0.000 0.871 75 E CB 0.227 29.981 29.700 0.090 0.000 0.790 75 E HN 0.450 nan 8.360 nan 0.000 0.545 76 H N -0.814 118.270 119.070 0.022 0.000 3.734 76 H HA 0.059 4.615 4.556 0.000 0.000 0.253 76 H C 0.444 175.783 175.328 0.017 0.000 1.072 76 H CA 0.158 56.216 56.048 0.017 0.000 1.147 76 H CB 0.936 30.708 29.762 0.016 0.000 1.495 76 H HN 0.054 nan 8.280 nan 0.000 0.588 77 S N 1.688 117.470 115.700 0.136 0.000 3.082 77 S HA -0.103 4.367 4.470 -0.000 0.000 0.371 77 S C 0.246 174.874 174.600 0.045 0.000 1.191 77 S CA -0.029 58.220 58.200 0.081 0.000 0.962 77 S CB 0.240 63.485 63.200 0.074 0.000 0.652 77 S HN 0.096 nan 8.310 nan 0.000 0.476 78 V N 5.617 125.552 119.914 0.036 0.000 2.370 78 V HA 0.572 4.692 4.120 -0.000 0.000 0.279 78 V C 0.526 176.632 176.094 0.020 0.000 1.029 78 V CA -0.515 61.796 62.300 0.018 0.000 0.870 78 V CB 0.569 32.401 31.823 0.014 0.000 0.984 78 V HN 0.922 nan 8.190 nan 0.000 0.451 79 I N 3.452 124.031 120.570 0.015 0.000 3.540 79 I HA 0.769 4.939 4.170 -0.000 0.000 0.288 79 I C -1.345 174.780 176.117 0.014 0.000 1.169 79 I CA -1.067 60.244 61.300 0.019 0.000 1.038 79 I CB 2.039 40.053 38.000 0.022 0.000 1.338 79 I HN 0.435 nan 8.210 nan 0.000 0.507 80 L N 1.813 123.048 121.223 0.019 0.000 2.333 80 L HA 0.597 4.937 4.340 -0.000 0.000 0.269 80 L C -0.467 176.420 176.870 0.029 0.000 1.010 80 L CA -0.472 54.379 54.840 0.019 0.000 0.818 80 L CB 1.691 43.762 42.059 0.019 0.000 1.306 80 L HN 0.638 nan 8.230 nan 0.000 0.430 81 I N 2.085 122.672 120.570 0.028 0.000 3.514 81 I HA 0.463 4.633 4.170 -0.000 0.000 0.300 81 I C 0.710 176.875 176.117 0.080 0.000 1.194 81 I CA -0.254 61.078 61.300 0.054 0.000 0.968 81 I CB 1.539 39.545 38.000 0.011 0.000 1.418 81 I HN 0.812 nan 8.210 nan 0.000 0.614 82 R N 0.592 121.175 120.500 0.139 0.000 4.897 82 R HA 0.379 4.719 4.340 -0.000 0.000 0.090 82 R C -0.071 176.323 176.300 0.155 0.000 0.661 82 R CA 0.480 56.651 56.100 0.118 0.000 1.205 82 R CB 0.799 31.158 30.300 0.098 0.000 1.492 82 R HN 0.848 nan 8.270 nan 0.000 0.398 83 G N -0.844 108.076 108.800 0.200 0.000 2.346 83 G HA2 0.339 4.299 3.960 -0.000 0.000 0.294 83 G HA3 0.339 4.299 3.960 -0.000 0.000 0.294 83 G C -0.553 174.343 174.900 -0.006 0.000 1.294 83 G CA -0.203 44.944 45.100 0.079 0.000 0.962 83 G HN 1.199 nan 8.290 nan 0.000 0.508 84 G N -0.536 108.193 108.800 -0.119 0.000 3.110 84 G HA2 0.315 4.275 3.960 -0.000 0.000 0.506 84 G HA3 0.315 4.275 3.960 -0.000 0.000 0.506 84 G C 0.208 175.061 174.900 -0.078 0.000 1.077 84 G CA 0.957 46.011 45.100 -0.077 0.000 0.960 84 G HN 1.936 nan 8.290 nan 0.000 0.434 85 R N 0.073 120.489 120.500 -0.140 0.000 2.873 85 R HA 0.404 4.744 4.340 -0.000 0.000 0.267 85 R C -0.504 175.767 176.300 -0.049 0.000 1.009 85 R CA 0.265 56.290 56.100 -0.126 0.000 1.152 85 R CB 0.598 30.825 30.300 -0.122 0.000 1.047 85 R HN 0.704 nan 8.270 nan 0.000 0.470 86 V N 3.187 123.057 119.914 -0.073 0.000 2.532 86 V HA 0.112 4.232 4.120 -0.000 0.000 0.294 86 V C 0.445 176.486 176.094 -0.089 0.000 1.036 86 V CA -0.709 61.544 62.300 -0.079 0.000 0.876 86 V CB 1.400 33.099 31.823 -0.207 0.000 1.012 86 V HN 0.962 nan 8.190 nan 0.000 0.432 87 K N 3.218 123.586 120.400 -0.053 0.000 2.002 87 K HA -0.137 4.183 4.320 -0.000 0.000 0.209 87 K C 1.453 178.023 176.600 -0.050 0.000 1.048 87 K CA 2.049 58.310 56.287 -0.044 0.000 0.930 87 K CB -0.075 32.410 32.500 -0.025 0.000 0.714 87 K HN 0.640 nan 8.250 nan 0.000 0.438 88 D N -0.595 119.776 120.400 -0.050 0.000 2.271 88 D HA -0.108 4.532 4.640 -0.000 0.000 0.207 88 D C -0.390 175.871 176.300 -0.066 0.000 0.983 88 D CA 0.816 54.788 54.000 -0.046 0.000 0.878 88 D CB 0.168 40.947 40.800 -0.035 0.000 0.920 88 D HN 0.065 nan 8.370 nan 0.000 0.479 89 L N 1.544 122.705 121.223 -0.103 0.000 2.462 89 L HA 0.310 4.650 4.340 -0.000 0.000 0.255 89 L C -2.245 174.574 176.870 -0.085 0.000 1.076 89 L CA -1.759 53.020 54.840 -0.102 0.000 0.920 89 L CB 1.212 43.171 42.059 -0.166 0.000 1.214 89 L HN -0.213 nan 8.230 nan 0.000 0.472 90 P HA 0.098 nan 4.420 nan 0.000 0.271 90 P C 0.994 178.271 177.300 -0.039 0.000 1.238 90 P CA 0.900 63.973 63.100 -0.044 0.000 0.794 90 P CB 1.122 32.805 31.700 -0.029 0.000 0.959 91 G N -0.608 108.175 108.800 -0.030 0.000 2.530 91 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.247 91 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.247 91 G C 0.312 175.209 174.900 -0.004 0.000 1.067 91 G CA 0.494 45.587 45.100 -0.013 0.000 0.650 91 G HN 0.541 nan 8.290 nan 0.000 0.531 92 V N 2.309 122.204 119.914 -0.032 0.000 2.357 92 V HA 0.156 4.276 4.120 -0.000 0.000 0.239 92 V C 1.566 177.627 176.094 -0.054 0.000 1.168 92 V CA 1.132 63.411 62.300 -0.035 0.000 1.262 92 V CB -0.180 31.575 31.823 -0.113 0.000 1.314 92 V HN 0.479 nan 8.190 nan 0.000 0.486 93 R N 2.624 123.107 120.500 -0.029 0.000 2.466 93 R HA 0.268 4.608 4.340 -0.000 0.000 0.279 93 R C -0.952 174.908 176.300 -0.732 0.000 0.976 93 R CA 0.078 55.984 56.100 -0.322 0.000 1.081 93 R CB 0.344 30.423 30.300 -0.368 0.000 1.215 93 R HN 0.622 nan 8.270 nan 0.000 0.546 94 Y N -0.474 119.845 120.300 0.032 0.000 2.325 94 Y HA 0.163 4.713 4.550 -0.000 0.000 0.336 94 Y C -0.095 175.886 175.900 0.135 0.000 1.130 94 Y CA -0.905 57.235 58.100 0.066 0.000 1.264 94 Y CB 0.394 38.868 38.460 0.022 0.000 1.128 94 Y HN 0.068 nan 8.280 nan 0.000 0.469 95 H N 2.282 121.463 119.070 0.186 0.000 2.972 95 H HA 0.045 4.601 4.556 -0.000 0.000 0.343 95 H C 0.766 176.177 175.328 0.138 0.000 1.054 95 H CA 1.594 57.761 56.048 0.197 0.000 1.412 95 H CB 1.290 31.119 29.762 0.111 0.000 1.385 95 H HN 0.843 nan 8.280 nan 0.000 0.600 96 T N 0.974 115.549 114.554 0.035 0.000 5.193 96 T HA 0.221 4.571 4.350 -0.000 0.000 0.380 96 T C 0.260 175.023 174.700 0.106 0.000 1.047 96 T CA -0.366 61.769 62.100 0.057 0.000 0.901 96 T CB 0.016 68.879 68.868 -0.007 0.000 1.613 96 T HN 0.300 nan 8.240 nan 0.000 0.435 97 V N 1.449 121.398 119.914 0.059 0.000 2.637 97 V HA 0.363 4.483 4.120 -0.000 0.000 0.274 97 V C -0.238 175.878 176.094 0.037 0.000 1.004 97 V CA -1.045 61.286 62.300 0.051 0.000 0.894 97 V CB 1.275 33.118 31.823 0.035 0.000 1.046 97 V HN 0.647 nan 8.190 nan 0.000 0.467 98 R N 2.535 123.061 120.500 0.043 0.000 2.538 98 R HA 0.261 4.601 4.340 -0.000 0.000 0.282 98 R C 1.443 177.779 176.300 0.061 0.000 1.009 98 R CA 1.038 57.182 56.100 0.073 0.000 1.063 98 R CB 0.255 30.653 30.300 0.163 0.000 0.945 98 R HN 1.298 nan 8.270 nan 0.000 0.414 99 G N 1.283 110.117 108.800 0.057 0.000 2.155 99 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.257 99 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.257 99 G C 0.134 175.055 174.900 0.034 0.000 0.983 99 G CA 0.373 45.501 45.100 0.046 0.000 0.676 99 G HN 0.825 nan 8.290 nan 0.000 0.528 100 A N 0.266 123.105 122.820 0.032 0.000 2.366 100 A HA 0.813 5.133 4.320 -0.000 0.000 0.322 100 A C 0.432 178.032 177.584 0.026 0.000 1.397 100 A CA 0.087 52.139 52.037 0.025 0.000 0.984 100 A CB 0.332 19.345 19.000 0.021 0.000 1.149 100 A HN 1.676 nan 8.150 nan 0.000 0.540 101 L N 1.549 122.786 121.223 0.024 0.000 0.595 101 L HA -0.228 4.112 4.340 -0.000 0.000 0.356 101 L C 0.774 177.661 176.870 0.029 0.000 1.004 101 L CA 1.551 56.405 54.840 0.024 0.000 1.223 101 L CB -1.551 40.521 42.059 0.021 0.000 0.049 101 L HN 1.042 nan 8.230 nan 0.000 0.097 102 D N -0.976 119.441 120.400 0.029 0.000 4.578 102 D HA -0.337 4.303 4.640 -0.000 0.000 0.244 102 D C 1.540 177.864 176.300 0.040 0.000 0.702 102 D CA 3.485 57.506 54.000 0.035 0.000 1.778 102 D CB -0.880 39.944 40.800 0.040 0.000 1.050 102 D HN 1.088 nan 8.370 nan 0.000 0.397 103 C N 0.250 119.579 119.300 0.048 0.000 8.883 103 C HA 0.388 4.848 4.460 -0.000 0.000 0.269 103 C C 1.362 176.378 174.990 0.045 0.000 1.199 103 C CA 1.648 60.702 59.018 0.059 0.000 2.076 103 C CB -1.212 26.571 27.740 0.072 0.000 1.588 103 C HN 1.013 nan 8.230 nan 0.000 0.201 104 S N -1.534 114.192 115.700 0.044 0.000 2.656 104 S HA 0.577 5.047 4.470 -0.000 0.000 0.265 104 S C -0.653 173.972 174.600 0.042 0.000 1.132 104 S CA -0.077 58.143 58.200 0.033 0.000 0.819 104 S CB 0.498 63.709 63.200 0.018 0.000 1.119 104 S HN 1.917 nan 8.310 nan 0.000 0.476 105 G N 0.123 108.946 108.800 0.038 0.000 2.461 105 G HA2 0.603 4.563 3.960 -0.000 0.000 0.329 105 G HA3 0.603 4.563 3.960 -0.000 0.000 0.329 105 G C 0.064 174.990 174.900 0.045 0.000 1.170 105 G CA -0.472 44.660 45.100 0.054 0.000 0.935 105 G HN 1.793 nan 8.290 nan 0.000 0.492 106 V N -0.427 119.525 119.914 0.063 0.000 2.479 106 V HA 0.118 4.238 4.120 -0.000 0.000 0.284 106 V C 0.117 176.211 176.094 0.001 0.000 0.981 106 V CA -0.750 61.561 62.300 0.018 0.000 1.139 106 V CB -1.081 30.733 31.823 -0.015 0.000 0.947 106 V HN 0.490 nan 8.190 nan 0.000 0.468 107 K N 3.880 124.273 120.400 -0.011 0.000 2.326 107 K HA 0.370 4.690 4.320 -0.000 0.000 0.275 107 K C 0.596 177.183 176.600 -0.022 0.000 1.018 107 K CA 0.405 56.684 56.287 -0.013 0.000 0.962 107 K CB 0.291 32.780 32.500 -0.018 0.000 0.953 107 K HN 0.846 nan 8.250 nan 0.000 0.475 108 D N -0.423 119.967 120.400 -0.017 0.000 2.332 108 D HA -0.209 4.431 4.640 -0.000 0.000 0.166 108 D C -0.431 175.853 176.300 -0.026 0.000 1.574 108 D CA 1.255 55.242 54.000 -0.020 0.000 1.598 108 D CB -0.500 40.286 40.800 -0.024 0.000 1.354 108 D HN 0.408 nan 8.370 nan 0.000 0.481 109 R N 1.636 122.113 120.500 -0.039 0.000 2.561 109 R HA -0.006 4.334 4.340 -0.000 0.000 0.347 109 R C 1.136 177.418 176.300 -0.030 0.000 0.916 109 R CA 0.697 56.764 56.100 -0.055 0.000 1.063 109 R CB 0.172 30.413 30.300 -0.099 0.000 0.916 109 R HN 0.461 nan 8.270 nan 0.000 0.410 110 K N 1.987 122.372 120.400 -0.026 0.000 2.262 110 K HA -0.009 4.311 4.320 -0.000 0.000 0.200 110 K C 0.576 177.173 176.600 -0.006 0.000 1.049 110 K CA 0.568 56.848 56.287 -0.011 0.000 0.979 110 K CB 0.375 32.869 32.500 -0.010 0.000 0.773 110 K HN 0.518 nan 8.250 nan 0.000 0.474 111 Q N 0.125 119.915 119.800 -0.015 0.000 2.256 111 Q HA 0.369 4.709 4.340 -0.000 0.000 0.232 111 Q C -0.144 175.862 176.000 0.011 0.000 0.965 111 Q CA -0.175 55.626 55.803 -0.005 0.000 0.908 111 Q CB 1.052 29.782 28.738 -0.014 0.000 1.209 111 Q HN 0.269 nan 8.270 nan 0.000 0.489 112 A N 1.351 124.192 122.820 0.036 0.000 2.415 112 A HA -0.288 4.032 4.320 -0.000 0.000 0.292 112 A C 0.960 178.616 177.584 0.120 0.000 1.452 112 A CA 1.056 53.144 52.037 0.084 0.000 0.750 112 A CB -1.187 17.887 19.000 0.123 0.000 1.099 112 A HN 0.851 nan 8.150 nan 0.000 0.391 113 R N 0.614 121.160 120.500 0.076 0.000 2.075 113 R HA -0.104 4.236 4.340 -0.000 0.000 0.230 113 R C 2.301 178.654 176.300 0.089 0.000 1.140 113 R CA 1.475 57.621 56.100 0.076 0.000 0.928 113 R CB -0.723 29.603 30.300 0.043 0.000 0.834 113 R HN 0.612 nan 8.270 nan 0.000 0.429 114 S N 1.381 117.115 115.700 0.057 0.000 2.452 114 S HA -0.204 4.266 4.470 -0.000 0.000 0.253 114 S C 0.691 175.308 174.600 0.029 0.000 1.061 114 S CA 1.446 59.666 58.200 0.034 0.000 1.273 114 S CB -0.436 62.773 63.200 0.015 0.000 1.191 114 S HN 0.317 nan 8.310 nan 0.000 0.430 115 K N 0.992 121.401 120.400 0.015 0.000 2.524 115 K HA 0.177 4.497 4.320 -0.000 0.000 0.279 115 K C -0.678 175.956 176.600 0.058 0.000 0.993 115 K CA 0.452 56.676 56.287 -0.105 0.000 1.030 115 K CB -0.080 32.323 32.500 -0.162 0.000 0.891 115 K HN 0.365 nan 8.250 nan 0.000 0.488 116 Y N -1.613 118.692 120.300 0.008 0.000 2.502 116 Y HA -0.211 4.339 4.550 0.000 0.000 0.047 116 Y C 0.668 176.575 175.900 0.011 0.000 1.698 116 Y CA 0.678 58.787 58.100 0.015 0.000 1.422 116 Y CB -0.913 37.552 38.460 0.009 0.000 2.067 116 Y HN 0.790 nan 8.280 nan 0.000 0.253 117 G N 0.435 109.345 108.800 0.185 0.000 2.457 117 G HA2 0.591 4.551 3.960 -0.000 0.000 0.316 117 G HA3 0.591 4.551 3.960 -0.000 0.000 0.316 117 G C -1.114 173.834 174.900 0.080 0.000 1.030 117 G CA 0.083 45.242 45.100 0.098 0.000 1.073 117 G HN 1.416 nan 8.290 nan 0.000 0.430 118 V N 0.141 120.094 119.914 0.066 0.000 2.839 118 V HA 0.545 4.665 4.120 -0.000 0.000 0.284 118 V C -0.737 175.379 176.094 0.036 0.000 1.397 118 V CA -1.504 60.824 62.300 0.046 0.000 0.938 118 V CB 0.819 32.670 31.823 0.047 0.000 1.112 118 V HN 0.917 nan 8.190 nan 0.000 0.443 119 K N 2.622 123.037 120.400 0.025 0.000 2.259 119 K HA 0.705 5.025 4.320 -0.000 0.000 0.249 119 K C -0.004 176.605 176.600 0.015 0.000 0.942 119 K CA -0.979 55.320 56.287 0.019 0.000 0.816 119 K CB 2.734 35.244 32.500 0.016 0.000 1.155 119 K HN 0.774 nan 8.250 nan 0.000 0.428 120 R N 3.248 123.756 120.500 0.013 0.000 2.912 120 R HA -0.070 4.270 4.340 -0.000 0.000 0.308 120 R C -1.523 174.782 176.300 0.007 0.000 0.787 120 R CA -0.512 55.594 56.100 0.009 0.000 1.117 120 R CB 0.023 30.328 30.300 0.008 0.000 0.893 120 R HN 0.637 nan 8.270 nan 0.000 0.401 121 P HA -0.056 nan 4.420 nan 0.000 0.331 121 P C -0.405 176.896 177.300 0.003 0.000 1.426 121 P CA 0.263 63.366 63.100 0.004 0.000 0.880 121 P CB 0.060 31.761 31.700 0.002 0.000 2.175 122 K N -0.402 119.999 120.400 0.001 0.000 2.664 122 K HA 0.234 4.554 4.320 -0.000 0.000 0.193 122 K C 0.779 177.380 176.600 0.001 0.000 1.028 122 K CA 0.481 56.769 56.287 0.001 0.000 1.005 122 K CB -1.003 31.497 32.500 -0.000 0.000 0.815 122 K HN 0.532 nan 8.250 nan 0.000 0.496 123 A N 0.000 122.821 122.820 0.002 0.000 2.254 123 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 123 A CA 0.000 52.038 52.037 0.002 0.000 0.836 123 A CB 0.000 19.001 19.000 0.002 0.000 0.831 123 A HN 0.000 nan 8.150 nan 0.000 0.486