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 3mqw_1_C DATA FIRST_RESID -8 DATA SEQUENCE EAQTQGPGSM SKLTVVASPL APEAVGAYSQ AIICNGMVYC SGQIGLDRKT DATA SEQUENCE GDFAGKTIEE QSKQVMTNLK YVLEEAGSSM DKVVKTTCLL ADIKDFGVFN DATA SEQUENCE GIYAEAFGNH KPARACFAAA ALPKGALVEV ECIATL 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 -8 E HA 0.000 nan 4.350 nan 0.000 0.291 -8 E C 0.000 176.601 176.600 0.001 0.000 1.382 -8 E CA 0.000 56.401 56.400 0.001 0.000 0.976 -8 E CB 0.000 29.700 29.700 -0.000 0.000 0.812 -7 A N 0.578 123.399 122.820 0.002 0.000 2.425 -7 A HA 0.593 4.919 4.320 0.010 0.000 0.242 -7 A C 0.367 177.953 177.584 0.003 0.000 1.077 -7 A CA 1.054 53.093 52.037 0.002 0.000 0.781 -7 A CB 0.706 19.708 19.000 0.004 0.000 1.020 -7 A HN 0.538 nan 8.150 nan 0.000 0.494 -6 Q N -0.342 119.460 119.800 0.003 0.000 2.421 -6 Q HA 0.507 4.853 4.340 0.010 0.000 0.280 -6 Q C -0.157 175.845 176.000 0.003 0.000 1.085 -6 Q CA -0.476 55.328 55.803 0.003 0.000 0.807 -6 Q CB 1.756 30.495 28.738 0.002 0.000 1.405 -6 Q HN 0.925 nan 8.270 nan 0.000 0.419 -5 T N 0.323 114.879 114.554 0.003 0.000 2.856 -5 T HA 0.141 4.497 4.350 0.010 0.000 0.306 -5 T C 0.226 174.927 174.700 0.002 0.000 1.062 -5 T CA -0.233 61.870 62.100 0.003 0.000 1.083 -5 T CB 0.672 69.542 68.868 0.004 0.000 0.984 -5 T HN 0.557 nan 8.240 nan 0.000 0.542 -4 Q N 0.784 120.585 119.800 0.002 0.000 2.158 -4 Q HA 0.405 4.750 4.340 0.010 0.000 0.306 -4 Q C 0.575 176.575 176.000 0.000 0.000 0.878 -4 Q CA 0.028 55.831 55.803 0.001 0.000 1.136 -4 Q CB 0.712 29.450 28.738 -0.000 0.000 1.253 -4 Q HN 1.319 nan 8.270 nan 0.000 0.441 -3 G N 1.849 110.650 108.800 0.001 0.000 2.629 -3 G HA2 -0.118 3.848 3.960 0.010 0.000 0.686 -3 G HA3 -0.118 3.848 3.960 0.010 0.000 0.686 -3 G C -3.067 171.834 174.900 0.001 0.000 1.232 -3 G CA -1.276 43.824 45.100 0.001 0.000 0.803 -3 G HN 0.008 nan 8.290 nan 0.000 0.638 -2 P HA 0.400 nan 4.420 nan 0.000 0.267 -2 P C 1.185 178.486 177.300 0.002 0.000 1.205 -2 P CA 2.022 65.123 63.100 0.002 0.000 0.765 -2 P CB 0.899 32.600 31.700 0.002 0.000 0.828 -1 G N 2.444 111.245 108.800 0.002 0.000 2.241 -1 G HA2 -0.316 3.650 3.960 0.010 0.000 0.244 -1 G HA3 -0.316 3.650 3.960 0.010 0.000 0.244 -1 G C 1.316 176.218 174.900 0.002 0.000 0.998 -1 G CA 0.539 45.641 45.100 0.002 0.000 0.621 -1 G HN 0.578 nan 8.290 nan 0.000 0.519 0 S N -1.132 114.569 115.700 0.002 0.000 2.406 0 S HA 0.423 4.899 4.470 0.010 0.000 0.228 0 S C 1.007 175.610 174.600 0.005 0.000 1.020 0 S CA 1.721 59.922 58.200 0.002 0.000 0.965 0 S CB 0.120 63.321 63.200 0.002 0.000 0.798 0 S HN 1.196 nan 8.310 nan 0.000 0.488 1 M N 2.213 121.816 119.600 0.006 0.000 2.321 1 M HA 0.636 5.122 4.480 0.010 0.000 0.315 1 M C -0.791 175.515 176.300 0.010 0.000 1.052 1 M CA -0.525 54.780 55.300 0.009 0.000 0.936 1 M CB 1.989 34.594 32.600 0.009 0.000 1.639 1 M HN 0.318 nan 8.290 nan 0.000 0.433 2 S N 2.973 118.681 115.700 0.012 0.000 2.720 2 S HA 0.532 5.008 4.470 0.010 0.000 0.287 2 S C 0.427 175.037 174.600 0.017 0.000 1.168 2 S CA -0.811 57.396 58.200 0.013 0.000 0.832 2 S CB 1.402 64.608 63.200 0.010 0.000 1.166 2 S HN 0.868 nan 8.310 nan 0.000 0.493 3 K N -0.422 119.987 120.400 0.017 0.000 2.044 3 K HA 0.038 4.363 4.320 0.010 0.000 0.210 3 K C 0.030 176.647 176.600 0.028 0.000 1.049 3 K CA 1.273 57.573 56.287 0.021 0.000 0.927 3 K CB -0.433 32.077 32.500 0.016 0.000 0.713 3 K HN 0.609 nan 8.250 nan 0.000 0.443 4 L N 1.392 122.629 121.223 0.023 0.000 2.295 4 L HA 0.255 4.601 4.340 0.010 0.000 0.285 4 L C -0.567 176.321 176.870 0.031 0.000 1.035 4 L CA -0.699 54.160 54.840 0.030 0.000 0.806 4 L CB 1.920 43.991 42.059 0.019 0.000 1.214 4 L HN -0.007 nan 8.230 nan 0.000 0.426 5 T N 2.134 116.713 114.554 0.042 0.000 2.797 5 T HA 0.400 4.756 4.350 0.010 0.000 0.279 5 T C -0.035 174.690 174.700 0.042 0.000 0.991 5 T CA -0.445 61.677 62.100 0.036 0.000 0.979 5 T CB 2.187 71.077 68.868 0.037 0.000 0.943 5 T HN 0.156 nan 8.240 nan 0.000 0.444 6 V N 3.827 123.759 119.914 0.029 0.000 2.583 6 V HA 0.261 4.387 4.120 0.010 0.000 0.287 6 V C 0.189 176.300 176.094 0.028 0.000 1.051 6 V CA -0.506 61.811 62.300 0.028 0.000 1.010 6 V CB 1.430 33.259 31.823 0.010 0.000 0.988 6 V HN 0.679 nan 8.190 nan 0.000 0.478 7 V N 4.491 124.428 119.914 0.039 0.000 2.407 7 V HA 0.691 4.816 4.120 0.010 0.000 0.278 7 V C 0.417 176.526 176.094 0.025 0.000 1.037 7 V CA -0.205 62.117 62.300 0.037 0.000 0.900 7 V CB 1.351 33.207 31.823 0.055 0.000 0.983 7 V HN 0.985 nan 8.190 nan 0.000 0.459 8 A N 3.666 126.494 122.820 0.012 0.000 2.815 8 A HA 0.575 4.901 4.320 0.010 0.000 0.318 8 A C 0.009 177.590 177.584 -0.006 0.000 1.186 8 A CA -0.327 51.708 52.037 -0.002 0.000 0.754 8 A CB 0.973 19.962 19.000 -0.018 0.000 1.151 8 A HN 0.705 nan 8.150 nan 0.000 0.452 9 S N 2.705 118.408 115.700 0.005 0.000 2.505 9 S HA 0.422 4.898 4.470 0.010 0.000 0.276 9 S C -1.286 173.286 174.600 -0.046 0.000 1.274 9 S CA -1.122 57.069 58.200 -0.015 0.000 1.053 9 S CB 0.598 63.809 63.200 0.018 0.000 0.919 9 S HN 0.448 nan 8.310 nan 0.000 0.490 10 P HA 0.067 nan 4.420 nan 0.000 0.237 10 P C 0.785 177.997 177.300 -0.146 0.000 1.178 10 P CA 0.596 63.641 63.100 -0.091 0.000 0.766 10 P CB 0.036 31.683 31.700 -0.087 0.000 0.876 11 L N -1.982 119.095 121.223 -0.244 0.000 2.416 11 L HA 0.225 4.571 4.340 0.010 0.000 0.216 11 L C 1.357 178.046 176.870 -0.301 0.000 1.098 11 L CA -0.064 54.482 54.840 -0.490 0.000 0.840 11 L CB -0.401 40.975 42.059 -1.138 0.000 0.981 11 L HN -0.133 nan 8.230 nan 0.000 0.462 12 A N -0.021 122.773 122.820 -0.044 0.000 2.264 12 A HA 0.576 4.902 4.320 0.010 0.000 0.304 12 A C -2.368 175.250 177.584 0.057 0.000 1.100 12 A CA -1.514 50.606 52.037 0.139 0.000 0.839 12 A CB -0.059 19.049 19.000 0.179 0.000 1.121 12 A HN -0.134 nan 8.150 nan 0.000 0.496 13 P HA 0.041 nan 4.420 nan 0.000 0.264 13 P C -0.327 176.993 177.300 0.034 0.000 1.183 13 P CA 0.235 63.354 63.100 0.032 0.000 0.763 13 P CB 0.334 32.052 31.700 0.029 0.000 0.807 14 E N 2.333 122.537 120.200 0.006 0.000 2.360 14 E HA 0.268 4.623 4.350 0.010 0.000 0.269 14 E C -0.279 176.310 176.600 -0.019 0.000 1.022 14 E CA -0.665 55.725 56.400 -0.017 0.000 0.887 14 E CB 0.354 30.034 29.700 -0.033 0.000 0.990 14 E HN 0.420 nan 8.360 nan 0.000 0.426 15 A N 4.551 127.310 122.820 -0.102 0.000 2.666 15 A HA 0.138 4.463 4.320 0.010 0.000 0.301 15 A C 0.845 178.217 177.584 -0.354 0.000 1.470 15 A CA -0.270 51.555 52.037 -0.354 0.000 1.159 15 A CB -0.435 18.207 19.000 -0.598 0.000 1.116 15 A HN 0.591 nan 8.150 nan 0.000 0.548 16 V N 1.243 121.059 119.914 -0.163 0.000 3.649 16 V HA 0.358 4.483 4.120 0.010 0.000 0.275 16 V C 0.981 177.040 176.094 -0.059 0.000 1.281 16 V CA 0.712 62.960 62.300 -0.087 0.000 1.143 16 V CB -0.922 30.892 31.823 -0.016 0.000 0.892 16 V HN 0.672 nan 8.190 nan 0.000 0.441 17 G N -0.381 108.385 108.800 -0.057 0.000 2.671 17 G HA2 0.581 4.546 3.960 0.010 0.000 0.275 17 G HA3 0.581 4.546 3.960 0.010 0.000 0.275 17 G C 0.228 175.121 174.900 -0.011 0.000 1.368 17 G CA -0.432 44.736 45.100 0.113 0.000 1.044 17 G HN 0.662 nan 8.290 nan 0.000 0.543 18 A N -0.070 122.848 122.820 0.164 0.000 3.074 18 A HA 0.606 4.932 4.320 0.010 0.000 0.251 18 A C -0.478 177.220 177.584 0.190 0.000 1.695 18 A CA -0.290 51.809 52.037 0.103 0.000 1.343 18 A CB -1.534 17.522 19.000 0.093 0.000 1.078 18 A HN 1.078 nan 8.150 nan 0.000 0.644 19 Y N -3.262 117.047 120.300 0.015 0.000 2.713 19 Y HA 0.727 5.283 4.550 0.009 0.000 0.335 19 Y C -0.442 175.471 175.900 0.022 0.000 1.222 19 Y CA -1.197 56.915 58.100 0.020 0.000 1.061 19 Y CB 0.440 38.915 38.460 0.026 0.000 1.314 19 Y HN -0.050 nan 8.280 nan 0.000 0.453 20 S N 0.631 116.368 115.700 0.061 0.000 2.607 20 S HA 0.269 4.745 4.470 0.010 0.000 0.303 20 S C 0.308 175.004 174.600 0.160 0.000 1.086 20 S CA -0.920 57.279 58.200 -0.001 0.000 0.995 20 S CB 1.906 65.123 63.200 0.029 0.000 1.084 20 S HN 0.823 nan 8.310 nan 0.000 0.507 21 Q N 0.398 120.261 119.800 0.105 0.000 2.135 21 Q HA 0.047 4.393 4.340 0.010 0.000 0.204 21 Q C 0.479 176.570 176.000 0.152 0.000 0.981 21 Q CA 1.212 57.112 55.803 0.160 0.000 0.856 21 Q CB 0.010 28.810 28.738 0.104 0.000 0.902 21 Q HN 0.736 nan 8.270 nan 0.000 0.425 22 A N -0.390 122.504 122.820 0.124 0.000 2.601 22 A HA 0.584 4.910 4.320 0.010 0.000 0.291 22 A C -1.635 176.022 177.584 0.123 0.000 1.075 22 A CA -0.748 51.369 52.037 0.134 0.000 0.671 22 A CB 1.368 20.438 19.000 0.117 0.000 1.277 22 A HN 0.072 nan 8.150 nan 0.000 0.417 23 I N 1.375 122.041 120.570 0.160 0.000 2.465 23 I HA 0.414 4.590 4.170 0.010 0.000 0.291 23 I C -0.621 175.619 176.117 0.205 0.000 1.014 23 I CA -0.310 61.077 61.300 0.145 0.000 1.093 23 I CB 1.530 39.596 38.000 0.110 0.000 1.267 23 I HN 0.555 nan 8.210 nan 0.000 0.431 24 I N 5.080 125.737 120.570 0.145 0.000 2.353 24 I HA 0.380 4.556 4.170 0.010 0.000 0.293 24 I C -0.187 176.023 176.117 0.155 0.000 0.992 24 I CA -0.310 61.080 61.300 0.150 0.000 1.268 24 I CB 1.668 39.719 38.000 0.086 0.000 1.387 24 I HN 0.497 nan 8.210 nan 0.000 0.478 25 C N 6.686 126.114 119.300 0.215 0.000 2.607 25 C HA 0.370 4.836 4.460 0.010 0.000 0.350 25 C C -0.124 174.966 174.990 0.168 0.000 1.101 25 C CA -0.613 58.504 59.018 0.164 0.000 1.282 25 C CB 0.192 28.012 27.740 0.135 0.000 1.825 25 C HN 0.937 nan 8.230 nan 0.000 0.460 26 N N 3.354 122.114 118.700 0.100 0.000 2.727 26 N HA -0.182 4.564 4.740 0.010 0.000 0.249 26 N C 0.894 176.449 175.510 0.075 0.000 1.048 26 N CA 2.336 55.435 53.050 0.081 0.000 0.714 26 N CB -1.298 37.239 38.487 0.083 0.000 0.959 26 N HN 2.023 nan 8.380 nan 0.000 0.544 27 G N -2.652 106.187 108.800 0.064 0.000 2.159 27 G HA2 -0.309 3.657 3.960 0.010 0.000 0.256 27 G HA3 -0.309 3.657 3.960 0.010 0.000 0.256 27 G C -0.066 174.847 174.900 0.021 0.000 0.977 27 G CA 0.696 45.819 45.100 0.038 0.000 0.652 27 G HN 0.324 nan 8.290 nan 0.000 0.531 28 M N 0.142 119.763 119.600 0.035 0.000 2.535 28 M HA 0.643 5.129 4.480 0.010 0.000 0.314 28 M C -0.155 176.081 176.300 -0.106 0.000 1.153 28 M CA -1.044 54.204 55.300 -0.087 0.000 0.924 28 M CB 1.994 34.491 32.600 -0.170 0.000 1.710 28 M HN -0.015 nan 8.290 nan 0.000 0.451 29 V N 3.051 122.834 119.914 -0.218 0.000 2.384 29 V HA 0.389 4.515 4.120 0.010 0.000 0.287 29 V C -1.312 174.644 176.094 -0.229 0.000 1.020 29 V CA -0.621 61.623 62.300 -0.093 0.000 0.850 29 V CB 1.090 32.894 31.823 -0.032 0.000 0.987 29 V HN 0.661 nan 8.190 nan 0.000 0.436 30 Y N 2.928 123.262 120.300 0.058 0.000 2.369 30 Y HA 0.471 5.023 4.550 0.004 0.000 0.337 30 Y C 0.443 176.386 175.900 0.073 0.000 0.961 30 Y CA -0.483 57.656 58.100 0.064 0.000 1.186 30 Y CB 1.332 39.826 38.460 0.057 0.000 1.139 30 Y HN 0.558 nan 8.280 nan 0.000 0.494 31 C N 2.027 121.427 119.300 0.166 0.000 2.365 31 C HA 0.485 4.950 4.460 0.010 0.000 0.351 31 C C 0.669 175.748 174.990 0.148 0.000 1.240 31 C CA -0.792 58.312 59.018 0.144 0.000 2.062 31 C CB 0.647 28.455 27.740 0.113 0.000 2.387 31 C HN 0.850 nan 8.230 nan 0.000 0.537 32 S N 1.262 117.049 115.700 0.144 0.000 2.576 32 S HA 0.331 4.807 4.470 0.010 0.000 0.272 32 S C 0.742 175.395 174.600 0.088 0.000 1.352 32 S CA -0.231 58.039 58.200 0.116 0.000 1.021 32 S CB 0.404 63.689 63.200 0.142 0.000 0.887 32 S HN 1.050 nan 8.310 nan 0.000 0.542 33 G N 2.024 110.853 108.800 0.048 0.000 2.346 33 G HA2 0.165 4.130 3.960 0.010 0.000 0.275 33 G HA3 0.165 4.130 3.960 0.010 0.000 0.275 33 G C -0.184 174.737 174.900 0.035 0.000 1.190 33 G CA -0.339 44.786 45.100 0.041 0.000 1.015 33 G HN 0.463 nan 8.290 nan 0.000 0.441 34 Q N 0.824 120.664 119.800 0.065 0.000 2.288 34 Q HA 0.366 4.712 4.340 0.010 0.000 0.254 34 Q C 0.745 176.785 176.000 0.067 0.000 0.932 34 Q CA -0.139 55.705 55.803 0.068 0.000 0.902 34 Q CB 1.964 30.750 28.738 0.080 0.000 1.203 34 Q HN 0.726 nan 8.270 nan 0.000 0.415 35 I N -2.686 117.921 120.570 0.062 0.000 3.100 35 I HA 0.649 4.825 4.170 0.010 0.000 0.312 35 I C 0.850 177.031 176.117 0.107 0.000 1.063 35 I CA -1.225 60.139 61.300 0.108 0.000 1.031 35 I CB 1.486 39.569 38.000 0.139 0.000 1.243 35 I HN 0.517 nan 8.210 nan 0.000 0.483 36 G N 3.428 112.364 108.800 0.227 0.000 3.530 36 G HA2 0.357 4.322 3.960 0.010 0.000 0.269 36 G HA3 0.357 4.322 3.960 0.010 0.000 0.269 36 G C 0.116 175.074 174.900 0.097 0.000 1.314 36 G CA -0.369 44.853 45.100 0.203 0.000 1.441 36 G HN 0.401 nan 8.290 nan 0.000 0.595 37 L N 0.356 121.513 121.223 -0.111 0.000 2.380 37 L HA 0.248 4.594 4.340 0.010 0.000 0.273 37 L C -0.131 176.709 176.870 -0.051 0.000 1.138 37 L CA -0.657 54.051 54.840 -0.220 0.000 0.832 37 L CB 1.172 43.062 42.059 -0.282 0.000 1.124 37 L HN 0.045 nan 8.230 nan 0.000 0.454 38 D N 1.809 122.191 120.400 -0.030 0.000 2.317 38 D HA 0.112 4.758 4.640 0.010 0.000 0.234 38 D C 0.862 177.164 176.300 0.004 0.000 1.112 38 D CA -0.485 53.527 54.000 0.021 0.000 0.840 38 D CB 1.366 42.186 40.800 0.034 0.000 1.078 38 D HN 0.300 nan 8.370 nan 0.000 0.486 39 R N 3.499 124.011 120.500 0.020 0.000 2.139 39 R HA -0.125 4.221 4.340 0.010 0.000 0.243 39 R C 1.364 177.657 176.300 -0.011 0.000 1.145 39 R CA 1.725 57.822 56.100 -0.004 0.000 0.976 39 R CB 0.013 30.303 30.300 -0.017 0.000 0.866 39 R HN 0.379 nan 8.270 nan 0.000 0.449 40 K N -1.271 119.129 120.400 0.001 0.000 2.283 40 K HA -0.047 4.279 4.320 0.010 0.000 0.202 40 K C 1.453 178.053 176.600 -0.001 0.000 1.048 40 K CA 1.651 57.936 56.287 -0.003 0.000 0.948 40 K CB 0.194 32.698 32.500 0.007 0.000 0.742 40 K HN 0.491 nan 8.250 nan 0.000 0.458 41 T N -5.115 109.439 114.554 0.000 0.000 2.955 41 T HA 0.208 4.563 4.350 0.010 0.000 0.251 41 T C 1.448 176.143 174.700 -0.009 0.000 1.002 41 T CA 0.333 62.434 62.100 0.001 0.000 0.970 41 T CB 0.765 69.640 68.868 0.012 0.000 1.091 41 T HN 0.209 nan 8.240 nan 0.000 0.495 42 G N 1.582 110.368 108.800 -0.023 0.000 2.155 42 G HA2 -0.177 3.789 3.960 0.010 0.000 0.257 42 G HA3 -0.177 3.789 3.960 0.010 0.000 0.257 42 G C -0.418 174.443 174.900 -0.065 0.000 0.983 42 G CA 0.414 45.490 45.100 -0.040 0.000 0.676 42 G HN 0.635 nan 8.290 nan 0.000 0.528 43 D N -1.145 119.220 120.400 -0.058 0.000 2.533 43 D HA 0.595 5.241 4.640 0.010 0.000 0.247 43 D C 0.281 176.525 176.300 -0.093 0.000 1.056 43 D CA -0.802 53.165 54.000 -0.055 0.000 1.054 43 D CB 0.576 41.399 40.800 0.038 0.000 1.400 43 D HN -0.064 nan 8.370 nan 0.000 0.533 44 F N 0.991 120.956 119.950 0.024 0.000 2.602 44 F HA 0.144 4.677 4.527 0.010 0.000 0.367 44 F C 1.818 177.633 175.800 0.024 0.000 1.126 44 F CA -0.087 57.928 58.000 0.025 0.000 1.321 44 F CB 0.477 39.489 39.000 0.020 0.000 1.094 44 F HN 0.443 nan 8.300 nan 0.000 0.594 45 A N 2.706 125.651 122.820 0.208 0.000 1.986 45 A HA 0.239 4.565 4.320 0.010 0.000 0.220 45 A C 1.217 178.873 177.584 0.121 0.000 1.171 45 A CA 1.789 53.905 52.037 0.130 0.000 0.640 45 A CB -0.903 18.161 19.000 0.108 0.000 0.811 45 A HN 1.008 nan 8.150 nan 0.000 0.451 46 G N -4.735 104.154 108.800 0.148 0.000 2.506 46 G HA2 0.499 4.465 3.960 0.010 0.000 0.292 46 G HA3 0.499 4.465 3.960 0.010 0.000 0.292 46 G C 0.217 175.149 174.900 0.054 0.000 1.425 46 G CA 0.453 45.606 45.100 0.088 0.000 0.788 46 G HN 0.553 nan 8.290 nan 0.000 0.490 47 K N -1.085 119.320 120.400 0.008 0.000 2.366 47 K HA 0.419 4.745 4.320 0.010 0.000 0.198 47 K C 1.437 178.001 176.600 -0.060 0.000 1.044 47 K CA 1.857 58.113 56.287 -0.051 0.000 0.973 47 K CB -0.579 31.901 32.500 -0.034 0.000 0.767 47 K HN 1.496 nan 8.250 nan 0.000 0.475 48 T N -2.977 111.564 114.554 -0.021 0.000 2.934 48 T HA 0.436 4.792 4.350 0.010 0.000 0.283 48 T C 1.133 175.830 174.700 -0.004 0.000 1.005 48 T CA -0.241 61.850 62.100 -0.014 0.000 1.041 48 T CB 1.369 70.239 68.868 0.003 0.000 1.042 48 T HN 0.075 nan 8.240 nan 0.000 0.505 49 I N 0.972 121.544 120.570 0.003 0.000 2.264 49 I HA -0.088 4.088 4.170 0.010 0.000 0.248 49 I C 2.121 178.274 176.117 0.060 0.000 1.111 49 I CA 1.688 63.007 61.300 0.031 0.000 1.382 49 I CB -0.608 37.416 38.000 0.039 0.000 1.060 49 I HN 0.817 nan 8.210 nan 0.000 0.418 50 E N 0.659 120.884 120.200 0.043 0.000 2.038 50 E HA -0.244 4.112 4.350 0.010 0.000 0.195 50 E C 2.154 178.780 176.600 0.042 0.000 1.000 50 E CA 1.996 58.419 56.400 0.039 0.000 0.803 50 E CB -0.323 29.390 29.700 0.022 0.000 0.750 50 E HN 0.596 nan 8.360 nan 0.000 0.448 51 E N 0.422 120.646 120.200 0.041 0.000 2.077 51 E HA -0.200 4.156 4.350 0.010 0.000 0.193 51 E C 2.219 178.865 176.600 0.076 0.000 0.989 51 E CA 1.094 57.524 56.400 0.051 0.000 0.800 51 E CB -0.090 29.641 29.700 0.052 0.000 0.746 51 E HN 0.301 nan 8.360 nan 0.000 0.452 52 Q N 0.220 120.074 119.800 0.090 0.000 2.119 52 Q HA -0.081 4.265 4.340 0.010 0.000 0.201 52 Q C 2.355 178.436 176.000 0.135 0.000 0.972 52 Q CA 1.197 57.080 55.803 0.134 0.000 0.847 52 Q CB 0.075 28.890 28.738 0.127 0.000 0.903 52 Q HN 0.104 nan 8.270 nan 0.000 0.433 53 S N 1.049 116.832 115.700 0.139 0.000 2.356 53 S HA -0.139 4.336 4.470 0.010 0.000 0.223 53 S C 1.733 176.391 174.600 0.098 0.000 1.032 53 S CA 1.162 59.479 58.200 0.195 0.000 1.005 53 S CB -0.090 63.260 63.200 0.250 0.000 0.867 53 S HN 0.280 nan 8.310 nan 0.000 0.449 54 K N 0.793 121.219 120.400 0.043 0.000 2.063 54 K HA -0.171 4.155 4.320 0.010 0.000 0.208 54 K C 2.437 179.028 176.600 -0.015 0.000 1.048 54 K CA 1.455 57.736 56.287 -0.011 0.000 0.928 54 K CB -0.184 32.308 32.500 -0.014 0.000 0.713 54 K HN 0.171 nan 8.250 nan 0.000 0.442 55 Q N 0.961 120.777 119.800 0.026 0.000 2.119 55 Q HA -0.092 4.254 4.340 0.010 0.000 0.201 55 Q C 1.868 177.877 176.000 0.016 0.000 0.972 55 Q CA 1.213 57.030 55.803 0.024 0.000 0.847 55 Q CB -0.039 28.740 28.738 0.069 0.000 0.903 55 Q HN 0.068 nan 8.270 nan 0.000 0.433 56 V N 0.167 120.117 119.914 0.060 0.000 2.295 56 V HA -0.287 3.839 4.120 0.010 0.000 0.246 56 V C 2.196 178.296 176.094 0.010 0.000 1.049 56 V CA 1.825 64.168 62.300 0.072 0.000 1.024 56 V CB -0.536 31.376 31.823 0.148 0.000 0.648 56 V HN 0.444 nan 8.190 nan 0.000 0.447 57 M N -0.528 119.056 119.600 -0.027 0.000 2.159 57 M HA -0.125 4.361 4.480 0.010 0.000 0.263 57 M C 2.250 178.405 176.300 -0.242 0.000 1.063 57 M CA 1.841 57.054 55.300 -0.146 0.000 1.110 57 M CB -1.898 30.578 32.600 -0.207 0.000 1.374 57 M HN 0.365 nan 8.290 nan 0.000 0.411 58 T N 1.207 115.613 114.554 -0.248 0.000 2.708 58 T HA -0.101 4.255 4.350 0.010 0.000 0.266 58 T C 1.713 176.063 174.700 -0.583 0.000 1.037 58 T CA 1.402 63.235 62.100 -0.445 0.000 1.146 58 T CB -0.247 68.408 68.868 -0.355 0.000 0.865 58 T HN 0.297 nan 8.240 nan 0.000 0.435 59 N N 1.286 119.838 118.700 -0.247 0.000 2.069 59 N HA 0.003 4.748 4.740 0.010 0.000 0.191 59 N C 1.865 177.358 175.510 -0.029 0.000 1.031 59 N CA 0.869 53.896 53.050 -0.039 0.000 0.852 59 N CB -0.675 37.845 38.487 0.056 0.000 1.018 59 N HN 0.316 nan 8.380 nan 0.000 0.423 60 L N 1.080 122.267 121.223 -0.060 0.000 2.012 60 L HA -0.190 4.156 4.340 0.010 0.000 0.210 60 L C 2.467 179.295 176.870 -0.071 0.000 1.073 60 L CA 1.320 56.142 54.840 -0.030 0.000 0.748 60 L CB -0.350 41.694 42.059 -0.025 0.000 0.891 60 L HN 0.223 nan 8.230 nan 0.000 0.431 61 K N -0.693 119.590 120.400 -0.195 0.000 2.063 61 K HA -0.242 4.084 4.320 0.010 0.000 0.208 61 K C 2.248 178.811 176.600 -0.061 0.000 1.048 61 K CA 1.728 57.898 56.287 -0.194 0.000 0.928 61 K CB -0.202 32.108 32.500 -0.317 0.000 0.713 61 K HN 0.108 nan 8.250 nan 0.000 0.442 62 Y N 0.685 120.963 120.300 -0.037 0.000 2.181 62 Y HA -0.198 4.357 4.550 0.008 0.000 0.288 62 Y C 2.365 178.260 175.900 -0.009 0.000 1.146 62 Y CA 0.758 58.845 58.100 -0.022 0.000 1.164 62 Y CB -0.866 37.584 38.460 -0.015 0.000 0.982 62 Y HN -0.130 nan 8.280 nan 0.000 0.515 63 V N -0.050 119.966 119.914 0.171 0.000 2.295 63 V HA -0.293 3.832 4.120 0.010 0.000 0.246 63 V C 2.426 178.565 176.094 0.074 0.000 1.049 63 V CA 1.675 64.040 62.300 0.108 0.000 1.024 63 V CB -0.935 30.947 31.823 0.098 0.000 0.648 63 V HN 0.333 nan 8.190 nan 0.000 0.447 64 L N -0.369 120.886 121.223 0.054 0.000 2.017 64 L HA -0.203 4.142 4.340 0.010 0.000 0.208 64 L C 2.616 179.504 176.870 0.029 0.000 1.073 64 L CA 1.804 56.664 54.840 0.033 0.000 0.745 64 L CB -0.607 41.459 42.059 0.013 0.000 0.894 64 L HN 0.379 nan 8.230 nan 0.000 0.432 65 E N -0.398 119.825 120.200 0.038 0.000 2.106 65 E HA -0.260 4.096 4.350 0.010 0.000 0.192 65 E C 2.006 178.627 176.600 0.036 0.000 0.984 65 E CA 1.008 57.429 56.400 0.035 0.000 0.806 65 E CB 0.014 29.744 29.700 0.050 0.000 0.750 65 E HN 0.351 nan 8.360 nan 0.000 0.458 66 E N 1.331 121.559 120.200 0.048 0.000 2.085 66 E HA -0.186 4.170 4.350 0.010 0.000 0.194 66 E C 1.794 178.409 176.600 0.026 0.000 0.994 66 E CA 1.498 57.917 56.400 0.032 0.000 0.801 66 E CB -0.198 29.523 29.700 0.035 0.000 0.743 66 E HN 0.222 nan 8.360 nan 0.000 0.453 67 A N -0.700 122.139 122.820 0.032 0.000 2.121 67 A HA 0.197 4.522 4.320 0.010 0.000 0.218 67 A C 1.919 179.515 177.584 0.020 0.000 1.154 67 A CA 1.328 53.382 52.037 0.029 0.000 0.679 67 A CB -0.710 18.311 19.000 0.034 0.000 0.795 67 A HN 0.653 nan 8.150 nan 0.000 0.458 68 G N -1.605 107.204 108.800 0.015 0.000 2.141 68 G HA2 -0.185 3.781 3.960 0.010 0.000 0.231 68 G HA3 -0.185 3.781 3.960 0.010 0.000 0.231 68 G C 0.454 175.355 174.900 0.002 0.000 0.984 68 G CA 0.851 45.956 45.100 0.008 0.000 0.660 68 G HN 1.020 nan 8.290 nan 0.000 0.525 69 S N -0.921 114.780 115.700 0.002 0.000 2.618 69 S HA 0.936 5.412 4.470 0.010 0.000 0.284 69 S C 0.428 175.020 174.600 -0.014 0.000 1.102 69 S CA 1.131 59.326 58.200 -0.008 0.000 0.984 69 S CB 1.566 64.763 63.200 -0.005 0.000 1.280 69 S HN 2.034 nan 8.310 nan 0.000 0.525 70 S N -0.530 115.156 115.700 -0.023 0.000 2.595 70 S HA 0.315 4.791 4.470 0.010 0.000 0.270 70 S C 0.525 175.102 174.600 -0.038 0.000 1.145 70 S CA -0.739 57.437 58.200 -0.040 0.000 0.825 70 S CB 0.375 63.542 63.200 -0.055 0.000 1.107 70 S HN 0.495 nan 8.310 nan 0.000 0.461 71 M N 1.202 120.766 119.600 -0.060 0.000 2.149 71 M HA -0.084 4.402 4.480 0.010 0.000 0.261 71 M C 0.897 177.214 176.300 0.029 0.000 1.064 71 M CA 1.671 56.967 55.300 -0.006 0.000 1.102 71 M CB -1.600 30.874 32.600 -0.209 0.000 1.369 71 M HN 0.744 nan 8.290 nan 0.000 0.408 72 D N 0.290 120.586 120.400 -0.174 0.000 2.310 72 D HA -0.068 4.578 4.640 0.010 0.000 0.212 72 D C 1.393 177.282 176.300 -0.685 0.000 0.965 72 D CA 0.912 54.594 54.000 -0.530 0.000 0.879 72 D CB -0.019 40.621 40.800 -0.265 0.000 0.921 72 D HN 0.377 nan 8.370 nan 0.000 0.510 73 K N -0.095 120.140 120.400 -0.275 0.000 2.372 73 K HA 0.146 4.472 4.320 0.010 0.000 0.200 73 K C -0.077 176.516 176.600 -0.011 0.000 1.022 73 K CA -0.144 56.063 56.287 -0.133 0.000 1.125 73 K CB 1.391 33.851 32.500 -0.068 0.000 0.855 73 K HN -0.107 nan 8.250 nan 0.000 0.524 74 V N 1.684 121.642 119.914 0.074 0.000 2.521 74 V HA -0.050 4.076 4.120 0.010 0.000 0.286 74 V C 1.326 177.543 176.094 0.205 0.000 1.034 74 V CA 0.217 62.626 62.300 0.182 0.000 1.045 74 V CB 1.391 33.405 31.823 0.319 0.000 0.974 74 V HN 0.003 nan 8.190 nan 0.000 0.480 75 V N 3.667 123.631 119.914 0.084 0.000 2.672 75 V HA 0.186 4.312 4.120 0.010 0.000 0.242 75 V C 0.523 176.622 176.094 0.008 0.000 1.059 75 V CA 0.953 63.278 62.300 0.042 0.000 1.081 75 V CB 0.137 31.966 31.823 0.010 0.000 0.752 75 V HN 0.869 nan 8.190 nan 0.000 0.472 76 K N 0.729 121.143 120.400 0.023 0.000 2.542 76 K HA 0.513 4.839 4.320 0.010 0.000 0.259 76 K C -0.725 175.925 176.600 0.082 0.000 0.932 76 K CA -0.029 56.279 56.287 0.034 0.000 0.820 76 K CB 2.056 34.579 32.500 0.039 0.000 1.345 76 K HN 0.273 nan 8.250 nan 0.000 0.432 77 T N -0.864 113.757 114.554 0.113 0.000 2.916 77 T HA 0.720 5.075 4.350 0.010 0.000 0.292 77 T C -0.762 174.031 174.700 0.156 0.000 1.064 77 T CA -0.723 61.489 62.100 0.188 0.000 1.011 77 T CB 1.723 70.796 68.868 0.342 0.000 1.152 77 T HN 0.380 nan 8.240 nan 0.000 0.510 78 T N 1.053 115.703 114.554 0.160 0.000 2.841 78 T HA 0.563 4.919 4.350 0.010 0.000 0.285 78 T C -0.862 173.884 174.700 0.076 0.000 0.991 78 T CA -0.533 61.648 62.100 0.135 0.000 0.966 78 T CB 0.579 69.548 68.868 0.168 0.000 0.962 78 T HN 0.924 nan 8.240 nan 0.000 0.438 79 C N 4.421 123.708 119.300 -0.022 0.000 2.319 79 C HA 0.729 5.195 4.460 0.010 0.000 0.323 79 C C -0.588 174.123 174.990 -0.465 0.000 1.277 79 C CA -0.998 57.913 59.018 -0.178 0.000 1.517 79 C CB -0.456 27.202 27.740 -0.137 0.000 2.206 79 C HN 0.708 nan 8.230 nan 0.000 0.486 80 L N 4.275 125.174 121.223 -0.540 0.000 2.341 80 L HA 0.722 5.068 4.340 0.010 0.000 0.278 80 L C -0.260 176.290 176.870 -0.533 0.000 1.005 80 L CA -0.134 54.265 54.840 -0.736 0.000 0.818 80 L CB 0.948 42.657 42.059 -0.583 0.000 1.259 80 L HN 0.495 nan 8.230 nan 0.000 0.418 81 L N 1.581 122.522 121.223 -0.471 0.000 2.354 81 L HA 0.639 4.985 4.340 0.010 0.000 0.269 81 L C 1.006 177.761 176.870 -0.191 0.000 1.005 81 L CA -0.624 54.032 54.840 -0.306 0.000 0.819 81 L CB 2.047 43.963 42.059 -0.238 0.000 1.311 81 L HN 0.764 nan 8.230 nan 0.000 0.423 82 A N 0.617 123.357 122.820 -0.133 0.000 2.066 82 A HA -0.047 4.279 4.320 0.010 0.000 0.218 82 A C 0.419 177.968 177.584 -0.058 0.000 1.157 82 A CA 1.245 53.232 52.037 -0.083 0.000 0.670 82 A CB -0.180 18.773 19.000 -0.077 0.000 0.804 82 A HN 0.735 nan 8.150 nan 0.000 0.453 83 D N -1.742 118.624 120.400 -0.057 0.000 2.890 83 D HA 0.256 4.902 4.640 0.010 0.000 0.233 83 D C 0.207 176.497 176.300 -0.016 0.000 1.306 83 D CA -0.611 53.371 54.000 -0.030 0.000 0.929 83 D CB 1.101 41.889 40.800 -0.020 0.000 1.512 83 D HN -0.078 nan 8.370 nan 0.000 0.568 84 I N 4.224 124.786 120.570 -0.012 0.000 2.530 84 I HA -0.185 3.990 4.170 0.010 0.000 0.257 84 I C 2.368 178.514 176.117 0.049 0.000 1.179 84 I CA 2.032 63.331 61.300 -0.002 0.000 1.440 84 I CB -0.175 37.801 38.000 -0.040 0.000 1.087 84 I HN 0.547 nan 8.210 nan 0.000 0.440 85 K N -0.625 119.799 120.400 0.039 0.000 2.280 85 K HA -0.165 4.161 4.320 0.010 0.000 0.202 85 K C 1.654 178.308 176.600 0.091 0.000 1.047 85 K CA 1.934 58.255 56.287 0.056 0.000 0.942 85 K CB -0.987 31.531 32.500 0.030 0.000 0.739 85 K HN 0.459 nan 8.250 nan 0.000 0.457 86 D N -1.163 119.290 120.400 0.090 0.000 2.349 86 D HA 0.075 4.721 4.640 0.010 0.000 0.224 86 D C 1.310 177.716 176.300 0.177 0.000 1.029 86 D CA -0.194 53.866 54.000 0.100 0.000 0.879 86 D CB -0.212 40.619 40.800 0.052 0.000 0.906 86 D HN 0.431 nan 8.370 nan 0.000 0.528 87 F N 1.859 121.835 119.950 0.043 0.000 2.091 87 F HA -0.166 4.367 4.527 0.009 0.000 0.299 87 F C 2.232 178.112 175.800 0.133 0.000 1.103 87 F CA 2.030 60.084 58.000 0.090 0.000 1.228 87 F CB -0.467 38.556 39.000 0.038 0.000 0.984 87 F HN 0.008 nan 8.300 nan 0.000 0.477 88 G N -0.326 108.553 108.800 0.133 0.000 2.418 88 G HA2 -0.216 3.750 3.960 0.010 0.000 0.217 88 G HA3 -0.216 3.750 3.960 0.010 0.000 0.217 88 G C 1.764 176.639 174.900 -0.041 0.000 1.158 88 G CA 1.191 46.288 45.100 -0.005 0.000 0.771 88 G HN 0.361 nan 8.290 nan 0.000 0.545 89 V N 0.388 120.317 119.914 0.026 0.000 2.358 89 V HA -0.078 4.047 4.120 0.010 0.000 0.246 89 V C 2.311 178.415 176.094 0.017 0.000 1.047 89 V CA 1.718 64.030 62.300 0.020 0.000 1.035 89 V CB -0.586 31.264 31.823 0.045 0.000 0.658 89 V HN 0.403 nan 8.190 nan 0.000 0.452 90 F N 2.195 122.097 119.950 -0.080 0.000 2.095 90 F HA -0.248 4.284 4.527 0.009 0.000 0.298 90 F C 2.222 177.960 175.800 -0.104 0.000 1.104 90 F CA 2.327 60.281 58.000 -0.078 0.000 1.232 90 F CB -0.605 38.341 39.000 -0.089 0.000 0.987 90 F HN 0.262 nan 8.300 nan 0.000 0.475 91 N N 0.202 118.672 118.700 -0.383 0.000 2.166 91 N HA -0.103 4.643 4.740 0.010 0.000 0.186 91 N C 2.112 177.445 175.510 -0.295 0.000 1.019 91 N CA 1.669 54.415 53.050 -0.507 0.000 0.856 91 N CB -0.835 37.305 38.487 -0.578 0.000 0.993 91 N HN 0.396 nan 8.380 nan 0.000 0.426 92 G N 0.140 108.817 108.800 -0.205 0.000 2.422 92 G HA2 -0.162 3.804 3.960 0.010 0.000 0.218 92 G HA3 -0.162 3.804 3.960 0.010 0.000 0.218 92 G C 1.534 176.356 174.900 -0.130 0.000 1.146 92 G CA 0.791 45.817 45.100 -0.125 0.000 0.769 92 G HN 0.368 nan 8.290 nan 0.000 0.547 93 I N -1.107 119.355 120.570 -0.180 0.000 2.333 93 I HA -0.038 4.138 4.170 0.010 0.000 0.246 93 I C 2.369 178.362 176.117 -0.208 0.000 1.106 93 I CA 0.693 61.891 61.300 -0.169 0.000 1.411 93 I CB -0.221 37.699 38.000 -0.133 0.000 1.082 93 I HN 0.227 nan 8.210 nan 0.000 0.420 94 Y N 1.752 121.743 120.300 -0.515 0.000 2.128 94 Y HA -0.337 4.219 4.550 0.010 0.000 0.284 94 Y C 2.541 178.367 175.900 -0.123 0.000 1.154 94 Y CA 1.766 59.617 58.100 -0.414 0.000 1.149 94 Y CB -0.280 37.736 38.460 -0.740 0.000 0.976 94 Y HN 0.123 nan 8.280 nan 0.000 0.505 95 A N -0.003 122.853 122.820 0.060 0.000 1.902 95 A HA -0.247 4.079 4.320 0.010 0.000 0.217 95 A C 2.145 179.713 177.584 -0.026 0.000 1.181 95 A CA 1.888 53.957 52.037 0.053 0.000 0.623 95 A CB -0.950 18.073 19.000 0.039 0.000 0.818 95 A HN 0.653 nan 8.150 nan 0.000 0.443 96 E N -0.287 119.870 120.200 -0.072 0.000 2.058 96 E HA -0.163 4.193 4.350 0.010 0.000 0.194 96 E C 2.150 178.670 176.600 -0.132 0.000 0.997 96 E CA 1.280 57.629 56.400 -0.086 0.000 0.801 96 E CB -0.275 29.371 29.700 -0.091 0.000 0.746 96 E HN 0.570 nan 8.360 nan 0.000 0.450 97 A N -0.193 122.494 122.820 -0.223 0.000 1.933 97 A HA -0.147 4.179 4.320 0.010 0.000 0.218 97 A C 1.813 179.137 177.584 -0.434 0.000 1.175 97 A CA 1.161 52.981 52.037 -0.360 0.000 0.628 97 A CB -0.618 18.080 19.000 -0.503 0.000 0.814 97 A HN 0.336 nan 8.150 nan 0.000 0.444 98 F N -0.588 119.211 119.950 -0.252 0.000 2.615 98 F HA 0.292 4.824 4.527 0.008 0.000 0.297 98 F C 2.043 177.796 175.800 -0.077 0.000 1.124 98 F CA 0.416 58.308 58.000 -0.180 0.000 1.451 98 F CB -0.444 38.399 39.000 -0.263 0.000 1.103 98 F HN 0.463 nan 8.300 nan 0.000 0.569 99 G N 0.938 109.779 108.800 0.068 0.000 2.591 99 G HA2 -0.421 3.545 3.960 0.010 0.000 0.298 99 G HA3 -0.421 3.545 3.960 0.010 0.000 0.298 99 G C 1.119 176.062 174.900 0.072 0.000 1.195 99 G CA 0.645 45.771 45.100 0.044 0.000 0.989 99 G HN 0.257 nan 8.290 nan 0.000 0.551 100 N N 1.085 119.830 118.700 0.074 0.000 2.463 100 N HA 0.047 4.793 4.740 0.010 0.000 0.181 100 N C 0.802 176.369 175.510 0.095 0.000 1.078 100 N CA 0.984 54.074 53.050 0.067 0.000 0.902 100 N CB -0.172 38.345 38.487 0.050 0.000 0.970 100 N HN 0.680 nan 8.380 nan 0.000 0.451 101 H N 1.271 120.363 119.070 0.037 0.000 2.683 101 H HA 0.214 4.776 4.556 0.010 0.000 0.339 101 H C -0.357 174.920 175.328 -0.084 0.000 1.081 101 H CA 0.295 56.347 56.048 0.005 0.000 1.432 101 H CB 0.439 30.241 29.762 0.068 0.000 1.462 101 H HN -0.205 nan 8.280 nan 0.000 0.557 102 K N 6.823 126.815 120.400 -0.679 0.000 2.624 102 K HA 0.260 4.586 4.320 0.010 0.000 0.200 102 K C -2.504 173.735 176.600 -0.601 0.000 1.036 102 K CA -1.729 54.259 56.287 -0.499 0.000 1.029 102 K CB 1.117 33.477 32.500 -0.232 0.000 1.317 102 K HN 0.559 nan 8.250 nan 0.000 0.555 103 P HA -0.003 nan 4.420 nan 0.000 0.271 103 P C -0.356 176.821 177.300 -0.204 0.000 1.233 103 P CA -0.332 62.516 63.100 -0.420 0.000 0.789 103 P CB 0.577 32.032 31.700 -0.407 0.000 0.951 104 A N 1.787 124.541 122.820 -0.109 0.000 2.406 104 A HA 0.421 4.747 4.320 0.010 0.000 0.243 104 A C 0.307 177.885 177.584 -0.010 0.000 1.082 104 A CA 0.295 52.305 52.037 -0.046 0.000 0.786 104 A CB -0.160 18.829 19.000 -0.018 0.000 1.029 104 A HN 0.623 nan 8.150 nan 0.000 0.495 105 R N -0.211 120.297 120.500 0.013 0.000 2.604 105 R HA 0.584 4.930 4.340 0.010 0.000 0.270 105 R C -1.321 175.012 176.300 0.054 0.000 1.052 105 R CA -0.076 56.046 56.100 0.037 0.000 0.902 105 R CB 1.782 32.084 30.300 0.004 0.000 1.233 105 R HN 1.170 nan 8.270 nan 0.000 0.455 106 A N 2.395 125.265 122.820 0.084 0.000 2.401 106 A HA 0.725 5.051 4.320 0.010 0.000 0.310 106 A C -1.398 176.272 177.584 0.143 0.000 1.075 106 A CA -0.629 51.477 52.037 0.114 0.000 0.746 106 A CB 1.659 20.737 19.000 0.130 0.000 1.277 106 A HN 0.786 nan 8.150 nan 0.000 0.425 107 C N 2.348 121.747 119.300 0.166 0.000 2.797 107 C HA 1.005 5.470 4.460 0.010 0.000 0.306 107 C C -1.392 173.720 174.990 0.203 0.000 1.207 107 C CA -0.853 58.238 59.018 0.122 0.000 1.507 107 C CB 0.475 28.334 27.740 0.199 0.000 2.028 107 C HN 1.307 nan 8.230 nan 0.000 0.475 108 F N 2.294 122.217 119.950 -0.046 0.000 2.773 108 F HA 0.791 5.323 4.527 0.009 0.000 0.314 108 F C -0.619 175.138 175.800 -0.071 0.000 1.160 108 F CA -0.700 57.258 58.000 -0.069 0.000 0.920 108 F CB 0.683 39.649 39.000 -0.056 0.000 1.323 108 F HN 0.798 nan 8.300 nan 0.000 0.457 109 A N 1.418 124.271 122.820 0.054 0.000 2.290 109 A HA 0.871 5.197 4.320 0.010 0.000 0.310 109 A C -0.194 177.482 177.584 0.152 0.000 1.202 109 A CA -0.139 51.881 52.037 -0.029 0.000 0.837 109 A CB 0.379 19.371 19.000 -0.013 0.000 1.139 109 A HN 1.553 nan 8.150 nan 0.000 0.509 110 A N 1.318 124.167 122.820 0.049 0.000 2.271 110 A HA 0.636 4.962 4.320 0.010 0.000 0.288 110 A C 1.435 179.059 177.584 0.067 0.000 1.094 110 A CA 0.134 52.263 52.037 0.153 0.000 0.828 110 A CB 0.125 19.190 19.000 0.108 0.000 1.091 110 A HN 1.921 nan 8.150 nan 0.000 0.493 111 A N 0.054 122.912 122.820 0.064 0.000 1.933 111 A HA 0.415 4.740 4.320 0.010 0.000 0.218 111 A C 1.124 178.716 177.584 0.014 0.000 1.175 111 A CA 2.083 54.137 52.037 0.029 0.000 0.628 111 A CB -0.479 18.536 19.000 0.025 0.000 0.814 111 A HN 2.407 nan 8.150 nan 0.000 0.444 112 A N -2.195 120.635 122.820 0.018 0.000 2.597 112 A HA 0.630 4.956 4.320 0.010 0.000 0.292 112 A C -1.141 176.447 177.584 0.006 0.000 1.057 112 A CA -0.599 51.440 52.037 0.003 0.000 0.674 112 A CB 0.417 19.419 19.000 0.004 0.000 1.278 112 A HN 0.305 nan 8.150 nan 0.000 0.416 113 L N 0.606 121.827 121.223 -0.003 0.000 2.303 113 L HA 0.581 4.927 4.340 0.010 0.000 0.266 113 L C -2.313 174.572 176.870 0.026 0.000 1.011 113 L CA -2.357 52.486 54.840 0.005 0.000 0.818 113 L CB 1.947 43.998 42.059 -0.012 0.000 1.326 113 L HN 0.446 nan 8.230 nan 0.000 0.435 114 P HA 0.055 nan 4.420 nan 0.000 0.266 114 P C -0.523 176.844 177.300 0.113 0.000 1.195 114 P CA 0.090 63.220 63.100 0.050 0.000 0.768 114 P CB 0.285 31.997 31.700 0.020 0.000 0.838 115 K N 1.815 122.284 120.400 0.115 0.000 3.274 115 K HA -0.222 4.104 4.320 0.010 0.000 0.300 115 K C 0.968 177.674 176.600 0.176 0.000 1.230 115 K CA 0.708 57.109 56.287 0.190 0.000 0.884 115 K CB -2.311 30.360 32.500 0.285 0.000 1.242 115 K HN 0.968 nan 8.250 nan 0.000 0.467 116 G N -0.293 108.546 108.800 0.065 0.000 2.179 116 G HA2 -0.284 3.682 3.960 0.010 0.000 0.257 116 G HA3 -0.284 3.682 3.960 0.010 0.000 0.257 116 G C 0.294 175.105 174.900 -0.149 0.000 1.010 116 G CA 0.562 45.639 45.100 -0.038 0.000 0.736 116 G HN 0.930 nan 8.290 nan 0.000 0.513 117 A N -0.751 122.046 122.820 -0.038 0.000 2.520 117 A HA 0.571 4.897 4.320 0.010 0.000 0.235 117 A C 1.506 179.018 177.584 -0.120 0.000 1.065 117 A CA 0.726 52.712 52.037 -0.085 0.000 0.764 117 A CB 0.236 19.358 19.000 0.203 0.000 1.002 117 A HN 0.849 nan 8.150 nan 0.000 0.502 118 L N 1.497 122.633 121.223 -0.145 0.000 2.509 118 L HA 0.211 4.557 4.340 0.010 0.000 0.222 118 L C 0.304 177.116 176.870 -0.097 0.000 1.123 118 L CA 0.413 55.186 54.840 -0.111 0.000 0.856 118 L CB 0.043 42.040 42.059 -0.103 0.000 0.985 118 L HN 0.519 nan 8.230 nan 0.000 0.456 119 V N -0.314 119.561 119.914 -0.065 0.000 2.950 119 V HA 0.396 4.522 4.120 0.010 0.000 0.295 119 V C -1.872 174.193 176.094 -0.049 0.000 1.297 119 V CA -0.472 61.758 62.300 -0.116 0.000 0.962 119 V CB 2.508 34.277 31.823 -0.091 0.000 1.081 119 V HN 0.190 nan 8.190 nan 0.000 0.432 120 E N 4.362 124.495 120.200 -0.112 0.000 2.275 120 E HA 0.738 5.094 4.350 0.010 0.000 0.270 120 E C -2.159 174.415 176.600 -0.043 0.000 0.882 120 E CA -0.576 55.800 56.400 -0.040 0.000 0.758 120 E CB 2.450 32.123 29.700 -0.044 0.000 1.195 120 E HN 0.597 nan 8.360 nan 0.000 0.419 121 V N 4.479 124.427 119.914 0.058 0.000 2.531 121 V HA 0.319 4.444 4.120 0.010 0.000 0.301 121 V C -0.379 175.794 176.094 0.131 0.000 1.034 121 V CA -0.702 61.674 62.300 0.126 0.000 0.865 121 V CB 1.541 33.530 31.823 0.277 0.000 0.995 121 V HN 0.756 nan 8.190 nan 0.000 0.424 122 E N 3.841 124.120 120.200 0.131 0.000 2.264 122 E HA 0.890 5.246 4.350 0.010 0.000 0.260 122 E C -0.676 176.020 176.600 0.161 0.000 0.961 122 E CA -0.769 55.711 56.400 0.133 0.000 0.834 122 E CB 2.407 32.177 29.700 0.116 0.000 1.230 122 E HN 0.803 nan 8.360 nan 0.000 0.412 123 C N -0.608 118.779 119.300 0.145 0.000 3.306 123 C HA 0.737 5.203 4.460 0.010 0.000 0.335 123 C C -1.242 173.795 174.990 0.078 0.000 1.382 123 C CA -0.895 58.204 59.018 0.135 0.000 1.254 123 C CB -0.113 27.733 27.740 0.177 0.000 1.555 123 C HN 0.842 nan 8.230 nan 0.000 0.463 124 I N 1.854 122.440 120.570 0.026 0.000 2.509 124 I HA 0.760 4.936 4.170 0.010 0.000 0.293 124 I C 0.387 176.454 176.117 -0.084 0.000 1.020 124 I CA -0.274 60.956 61.300 -0.117 0.000 1.088 124 I CB 1.853 39.757 38.000 -0.159 0.000 1.267 124 I HN 1.174 nan 8.210 nan 0.000 0.430 125 A N 3.366 126.105 122.820 -0.135 0.000 2.569 125 A HA 0.812 5.138 4.320 0.010 0.000 0.290 125 A C -0.752 176.777 177.584 -0.093 0.000 1.136 125 A CA -0.578 51.424 52.037 -0.058 0.000 0.710 125 A CB 2.103 21.099 19.000 -0.006 0.000 1.303 125 A HN 0.551 nan 8.150 nan 0.000 0.413 126 T N 0.432 114.957 114.554 -0.049 0.000 2.925 126 T HA 0.607 4.963 4.350 0.010 0.000 0.285 126 T C 0.193 174.877 174.700 -0.027 0.000 1.021 126 T CA -0.484 61.590 62.100 -0.043 0.000 1.042 126 T CB 0.123 68.977 68.868 -0.025 0.000 1.037 126 T HN 0.500 nan 8.240 nan 0.000 0.481 127 L N 0.000 121.213 121.223 -0.017 0.000 2.949 127 L HA 0.000 4.346 4.340 0.010 0.000 0.249 127 L CA 0.000 54.835 54.840 -0.008 0.000 0.813 127 L CB 0.000 42.060 42.059 0.002 0.000 0.961 127 L HN 0.000 nan 8.230 nan 0.000 0.502