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 3huz_1_P DATA FIRST_RESID 5 DATA SEQUENCE DLRPNPGANK RRKRVGRGPG SGHGKTATRG HKGQKSRSGG LKDPRRFEGG DATA SEQUENCE RSTTLMRLPK RGMQGQVPGE IKRPRYQGVN LKDLARFEGE VTPELLVRAG DATA SEQUENCE LLKKGYRLKI LGEGEAKPLK VVAHAFSKSA LEKLKAAGGE PVLLEA 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 5 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.300 176.300 -0.001 0.000 2.045 5 D CA 0.000 53.999 54.000 -0.001 0.000 0.868 5 D CB 0.000 40.800 40.800 -0.001 0.000 0.688 6 L N 0.664 121.886 121.223 -0.001 0.000 2.264 6 L HA 0.689 5.029 4.340 0.000 0.000 0.289 6 L C 1.434 178.304 176.870 -0.001 0.000 1.044 6 L CA -0.853 53.986 54.840 -0.001 0.000 0.807 6 L CB 1.573 43.631 42.059 -0.001 0.000 1.192 6 L HN 0.464 nan 8.230 nan 0.000 0.425 7 R N 4.754 125.253 120.500 -0.001 0.000 2.140 7 R HA -0.100 4.240 4.340 0.000 0.000 0.250 7 R C -0.954 175.345 176.300 -0.001 0.000 1.150 7 R CA 2.198 58.298 56.100 -0.001 0.000 0.966 7 R CB -1.750 28.549 30.300 -0.001 0.000 0.869 7 R HN 0.728 nan 8.270 nan 0.000 0.445 8 P HA 0.074 nan 4.420 nan 0.000 0.258 8 P C -0.865 176.434 177.300 -0.001 0.000 1.559 8 P CA 0.510 63.609 63.100 -0.001 0.000 0.855 8 P CB -0.013 31.686 31.700 -0.001 0.000 1.594 9 N N 0.496 119.195 118.700 -0.001 0.000 2.782 9 N HA 0.098 4.838 4.740 0.000 0.000 0.244 9 N C -0.944 174.566 175.510 -0.001 0.000 1.029 9 N CA 0.088 53.138 53.050 -0.001 0.000 0.999 9 N CB -1.062 37.424 38.487 -0.001 0.000 1.634 9 N HN -0.251 nan 8.380 nan 0.000 0.478 10 P HA -0.168 nan 4.420 nan 0.000 0.223 10 P C 0.027 177.326 177.300 -0.001 0.000 0.913 10 P CA 2.429 65.528 63.100 -0.001 0.000 1.058 10 P CB -0.872 30.827 31.700 -0.001 0.000 0.714 11 G N -0.515 108.284 108.800 -0.001 0.000 2.344 11 G HA2 -0.041 3.919 3.960 0.000 0.000 0.204 11 G HA3 -0.041 3.919 3.960 0.000 0.000 0.204 11 G C 0.278 175.177 174.900 -0.001 0.000 0.347 11 G CA -0.020 45.079 45.100 -0.001 0.000 1.000 11 G HN 0.660 nan 8.290 nan 0.000 0.408 12 A N 2.706 125.525 122.820 -0.001 0.000 2.538 12 A HA 0.199 4.519 4.320 0.000 0.000 0.280 12 A C 1.181 178.764 177.584 -0.001 0.000 0.987 12 A CA 1.073 53.109 52.037 -0.001 0.000 0.992 12 A CB -0.434 18.566 19.000 -0.001 0.000 0.841 12 A HN 2.141 nan 8.150 nan 0.000 0.478 13 N N 2.578 121.278 118.700 -0.001 0.000 2.344 13 N HA 0.092 4.832 4.740 0.000 0.000 0.236 13 N C 0.846 176.355 175.510 -0.001 0.000 1.279 13 N CA 0.278 53.328 53.050 -0.001 0.000 0.882 13 N CB 0.323 38.809 38.487 -0.000 0.000 1.110 13 N HN 0.710 nan 8.380 nan 0.000 0.436 14 K N -0.073 120.327 120.400 -0.001 0.000 10.351 14 K HA -0.350 3.970 4.320 0.000 0.000 0.513 14 K C -0.435 176.165 176.600 -0.000 0.000 0.469 14 K CA 2.352 58.639 56.287 -0.000 0.000 1.787 14 K CB -0.703 31.797 32.500 -0.000 0.000 0.832 14 K HN 0.779 nan 8.250 nan 0.000 1.184 15 R N 0.516 121.016 120.500 -0.000 0.000 2.539 15 R HA 0.215 4.555 4.340 0.000 0.000 0.295 15 R C 0.169 176.469 176.300 -0.000 0.000 1.138 15 R CA -0.519 55.581 56.100 -0.000 0.000 0.936 15 R CB 1.358 31.658 30.300 0.000 0.000 1.182 15 R HN 0.343 nan 8.270 nan 0.000 0.459 16 R N 1.174 121.674 120.500 -0.000 0.000 2.250 16 R HA 0.184 4.524 4.340 0.000 0.000 0.194 16 R C 0.558 176.858 176.300 -0.000 0.000 0.927 16 R CA -0.071 56.029 56.100 -0.000 0.000 1.052 16 R CB -0.035 30.265 30.300 -0.001 0.000 1.055 16 R HN 0.441 nan 8.270 nan 0.000 0.537 17 K N 1.105 121.504 120.400 -0.000 0.000 3.010 17 K HA -0.256 4.064 4.320 0.000 0.000 0.255 17 K C 0.301 176.901 176.600 -0.000 0.000 0.929 17 K CA 0.417 56.704 56.287 -0.000 0.000 0.687 17 K CB -0.388 32.112 32.500 0.000 0.000 1.304 17 K HN 0.162 nan 8.250 nan 0.000 0.479 18 R N 0.384 120.884 120.500 -0.000 0.000 2.371 18 R HA -0.089 4.251 4.340 0.000 0.000 0.226 18 R C 0.453 176.753 176.300 -0.000 0.000 1.132 18 R CA 1.300 57.400 56.100 -0.000 0.000 1.027 18 R CB -0.636 29.664 30.300 -0.001 0.000 0.848 18 R HN 0.382 nan 8.270 nan 0.000 0.479 19 V N -0.291 119.623 119.914 -0.001 0.000 2.377 19 V HA 0.353 4.473 4.120 0.000 0.000 0.254 19 V C 0.941 177.036 176.094 0.001 0.000 1.060 19 V CA -0.433 61.867 62.300 -0.001 0.000 1.068 19 V CB 0.164 31.985 31.823 -0.002 0.000 1.113 19 V HN 0.103 nan 8.190 nan 0.000 0.484 20 G N 4.306 113.107 108.800 0.001 0.000 2.588 20 G HA2 0.384 4.344 3.960 0.000 0.000 0.281 20 G HA3 0.384 4.344 3.960 0.000 0.000 0.281 20 G C -0.151 174.751 174.900 0.004 0.000 1.236 20 G CA -1.072 44.030 45.100 0.003 0.000 0.969 20 G HN 0.709 nan 8.290 nan 0.000 0.504 21 R N -0.008 120.495 120.500 0.005 0.000 2.196 21 R HA 0.329 4.669 4.340 0.000 0.000 0.340 21 R C 0.191 176.496 176.300 0.008 0.000 1.043 21 R CA -0.097 56.007 56.100 0.007 0.000 0.883 21 R CB 0.714 31.019 30.300 0.008 0.000 1.078 21 R HN 0.503 nan 8.270 nan 0.000 0.462 22 G N 3.910 112.716 108.800 0.008 0.000 2.335 22 G HA2 0.425 4.385 3.960 0.000 0.000 0.316 22 G HA3 0.425 4.385 3.960 0.000 0.000 0.316 22 G C -2.298 172.609 174.900 0.012 0.000 1.129 22 G CA -1.064 44.041 45.100 0.009 0.000 0.899 22 G HN 0.410 nan 8.290 nan 0.000 0.448 23 P HA 0.315 nan 4.420 nan 0.000 0.223 23 P C 0.044 177.352 177.300 0.013 0.000 1.878 23 P CA -0.233 62.875 63.100 0.014 0.000 1.038 23 P CB 1.230 32.936 31.700 0.011 0.000 1.774 24 G N -0.518 108.291 108.800 0.014 0.000 3.171 24 G HA2 0.527 4.487 3.960 0.000 0.000 0.305 24 G HA3 0.527 4.487 3.960 0.000 0.000 0.305 24 G C -0.908 174.002 174.900 0.017 0.000 1.584 24 G CA -0.427 44.681 45.100 0.013 0.000 1.070 24 G HN 0.169 nan 8.290 nan 0.000 0.535 25 S N 0.143 115.856 115.700 0.022 0.000 2.744 25 S HA 0.401 4.871 4.470 0.000 0.000 0.284 25 S C 1.304 175.928 174.600 0.040 0.000 0.979 25 S CA 0.388 58.605 58.200 0.029 0.000 0.870 25 S CB 0.170 63.389 63.200 0.031 0.000 1.094 25 S HN 1.205 nan 8.310 nan 0.000 0.458 26 G N 1.301 110.129 108.800 0.046 0.000 2.440 26 G HA2 -0.001 3.959 3.960 0.000 0.000 0.218 26 G HA3 -0.001 3.959 3.960 0.000 0.000 0.218 26 G C 0.469 175.418 174.900 0.082 0.000 1.154 26 G CA 1.205 46.334 45.100 0.049 0.000 0.767 26 G HN 0.905 nan 8.290 nan 0.000 0.552 27 H N -1.212 117.858 119.070 0.001 0.000 2.505 27 H HA 0.519 5.075 4.556 0.000 0.000 0.338 27 H C 0.625 175.953 175.328 0.001 0.000 1.057 27 H CA -0.126 55.923 56.048 0.001 0.000 1.202 27 H CB 1.175 30.937 29.762 0.001 0.000 1.466 27 H HN 0.397 nan 8.280 nan 0.000 0.499 28 G N 3.757 112.786 108.800 0.381 0.000 2.436 28 G HA2 -0.200 3.760 3.960 0.000 0.000 0.205 28 G HA3 -0.200 3.760 3.960 0.000 0.000 0.205 28 G C -1.237 173.723 174.900 0.101 0.000 1.188 28 G CA -0.809 44.425 45.100 0.224 0.000 1.267 28 G HN 0.481 nan 8.290 nan 0.000 0.536 29 K N 2.679 123.117 120.400 0.063 0.000 2.290 29 K HA 0.718 5.038 4.320 0.000 0.000 0.250 29 K C 0.790 177.407 176.600 0.029 0.000 1.092 29 K CA 0.872 57.180 56.287 0.036 0.000 1.006 29 K CB 0.469 32.985 32.500 0.027 0.000 1.549 29 K HN 0.996 nan 8.250 nan 0.000 0.436 30 T N -0.464 114.104 114.554 0.023 0.000 2.902 30 T HA 0.638 4.988 4.350 0.000 0.000 0.287 30 T C 1.459 176.164 174.700 0.008 0.000 1.048 30 T CA -0.166 61.944 62.100 0.017 0.000 0.941 30 T CB 0.128 69.004 68.868 0.014 0.000 1.432 30 T HN 0.278 nan 8.240 nan 0.000 0.586 31 A N -0.097 122.726 122.820 0.006 0.000 2.259 31 A HA -0.271 4.049 4.320 0.000 0.000 0.287 31 A C 2.479 180.065 177.584 0.003 0.000 3.655 31 A CA 4.842 56.881 52.037 0.003 0.000 1.024 31 A CB -2.066 16.934 19.000 -0.000 0.000 0.527 31 A HN 2.194 nan 8.150 nan 0.000 0.443 32 T N -1.377 113.178 114.554 0.001 0.000 2.946 32 T HA 0.359 4.709 4.350 0.000 0.000 0.270 32 T C 1.550 176.252 174.700 0.003 0.000 1.129 32 T CA 3.552 65.652 62.100 0.001 0.000 1.103 32 T CB -1.104 67.764 68.868 -0.001 0.000 0.839 32 T HN 2.658 nan 8.240 nan 0.000 0.544 33 R N -1.382 119.121 120.500 0.004 0.000 3.415 33 R HA 0.264 4.604 4.340 0.000 0.000 0.423 33 R C 0.554 176.858 176.300 0.007 0.000 0.781 33 R CA 0.567 56.671 56.100 0.006 0.000 1.292 33 R CB -1.926 28.377 30.300 0.005 0.000 2.124 33 R HN 1.878 nan 8.270 nan 0.000 0.482 34 G N 0.755 109.560 108.800 0.009 0.000 2.151 34 G HA2 0.595 4.555 3.960 0.000 0.000 0.269 34 G HA3 0.595 4.555 3.960 0.000 0.000 0.269 34 G C 1.116 176.021 174.900 0.007 0.000 1.069 34 G CA 2.620 47.726 45.100 0.010 0.000 1.080 34 G HN 2.970 nan 8.290 nan 0.000 0.405 35 H N -1.237 117.837 119.070 0.006 0.000 4.746 35 H HA 0.420 4.976 4.556 0.000 0.000 0.248 35 H C 1.146 176.476 175.328 0.004 0.000 0.567 35 H CA 1.168 57.219 56.048 0.005 0.000 0.788 35 H CB -1.430 28.336 29.762 0.006 0.000 0.953 35 H HN 3.200 nan 8.280 nan 0.000 0.306 36 K N -1.500 118.902 120.400 0.003 0.000 2.972 36 K HA 0.593 4.913 4.320 0.000 0.000 0.853 36 K C 1.335 177.936 176.600 0.001 0.000 2.102 36 K CA 1.777 58.066 56.287 0.003 0.000 1.382 36 K CB -1.770 30.732 32.500 0.003 0.000 2.605 36 K HN 3.635 nan 8.250 nan 0.000 0.218 37 G N -2.403 106.398 108.800 0.001 0.000 2.263 37 G HA2 0.595 4.555 3.960 0.000 0.000 0.207 37 G HA3 0.595 4.555 3.960 0.000 0.000 0.207 37 G C -0.171 174.729 174.900 -0.000 0.000 1.072 37 G CA 1.805 46.905 45.100 -0.000 0.000 0.800 37 G HN 2.645 nan 8.290 nan 0.000 0.491 38 Q N -3.039 116.761 119.800 0.000 0.000 1.920 38 Q HA 0.802 5.142 4.340 0.000 0.000 0.150 38 Q C 0.737 176.737 176.000 0.000 0.000 0.666 38 Q CA 2.236 58.039 55.803 0.000 0.000 0.856 38 Q CB -0.352 28.387 28.738 0.000 0.000 1.103 38 Q HN 2.355 nan 8.270 nan 0.000 0.309 39 K N -1.376 119.025 120.400 0.001 0.000 2.736 39 K HA 0.727 5.047 4.320 0.000 0.000 0.290 39 K C 0.532 177.133 176.600 0.002 0.000 1.033 39 K CA 0.399 56.687 56.287 0.001 0.000 0.852 39 K CB 0.364 32.864 32.500 0.001 0.000 1.494 39 K HN 1.650 nan 8.250 nan 0.000 0.378 40 S N -1.345 114.355 115.700 0.001 0.000 3.581 40 S HA -0.151 4.319 4.470 0.000 0.000 0.354 40 S C 0.527 175.128 174.600 0.003 0.000 1.059 40 S CA 2.246 60.447 58.200 0.001 0.000 1.060 40 S CB -1.332 61.869 63.200 0.003 0.000 0.908 40 S HN 2.143 nan 8.310 nan 0.000 0.475 41 R N -0.818 119.683 120.500 0.002 0.000 2.647 41 R HA 0.692 5.032 4.340 0.000 0.000 0.295 41 R C 0.571 176.872 176.300 0.001 0.000 1.267 41 R CA 0.384 56.486 56.100 0.002 0.000 1.386 41 R CB -0.352 29.950 30.300 0.003 0.000 1.309 41 R HN 0.308 nan 8.270 nan 0.000 0.692 42 S N -1.197 114.504 115.700 0.000 0.000 3.142 42 S HA 0.380 4.850 4.470 0.000 0.000 0.223 42 S C 1.345 175.945 174.600 -0.001 0.000 0.939 42 S CA 0.714 58.913 58.200 -0.000 0.000 0.826 42 S CB 1.023 64.222 63.200 -0.002 0.000 0.823 42 S HN 0.891 nan 8.310 nan 0.000 0.612 43 G N 0.609 109.408 108.800 -0.001 0.000 5.252 43 G HA2 0.524 4.484 3.960 0.000 0.000 0.214 43 G HA3 0.524 4.484 3.960 0.000 0.000 0.214 43 G C 0.057 174.956 174.900 -0.002 0.000 0.817 43 G CA 0.145 45.244 45.100 -0.002 0.000 0.715 43 G HN 0.872 nan 8.290 nan 0.000 0.480 44 G N -0.300 108.500 108.800 -0.001 0.000 2.841 44 G HA2 0.168 4.128 3.960 0.000 0.000 0.684 44 G HA3 0.168 4.128 3.960 0.000 0.000 0.684 44 G C -1.137 173.763 174.900 -0.000 0.000 1.273 44 G CA -0.619 44.481 45.100 -0.000 0.000 0.811 44 G HN 0.767 nan 8.290 nan 0.000 0.631 45 L N 1.293 122.518 121.223 0.003 0.000 2.334 45 L HA 0.669 5.009 4.340 0.000 0.000 0.270 45 L C 1.728 178.602 176.870 0.006 0.000 1.018 45 L CA -0.942 53.901 54.840 0.005 0.000 0.811 45 L CB 1.454 43.519 42.059 0.010 0.000 1.271 45 L HN 0.804 nan 8.230 nan 0.000 0.443 46 K N 1.041 121.444 120.400 0.005 0.000 1.976 46 K HA -0.263 4.057 4.320 0.000 0.000 0.233 46 K C 1.040 177.652 176.600 0.019 0.000 1.032 46 K CA 2.715 59.003 56.287 0.002 0.000 1.032 46 K CB -0.244 32.261 32.500 0.009 0.000 0.733 46 K HN 0.822 nan 8.250 nan 0.000 0.448 47 D N -2.754 117.676 120.400 0.050 0.000 3.206 47 D HA 0.102 4.742 4.640 0.000 0.000 0.267 47 D C -1.003 175.326 176.300 0.047 0.000 1.506 47 D CA 0.204 54.241 54.000 0.062 0.000 1.173 47 D CB -0.066 40.804 40.800 0.117 0.000 1.141 47 D HN 0.283 nan 8.370 nan 0.000 0.350 48 P HA 0.189 nan 4.420 nan 0.000 0.212 48 P C 1.029 178.370 177.300 0.068 0.000 1.131 48 P CA 0.189 63.327 63.100 0.064 0.000 0.901 48 P CB 1.257 32.983 31.700 0.044 0.000 0.788 49 R N 0.624 121.149 120.500 0.042 0.000 3.338 49 R HA -0.312 4.028 4.340 0.000 0.000 0.618 49 R C 2.375 178.686 176.300 0.017 0.000 0.284 49 R CA 3.082 59.198 56.100 0.027 0.000 0.902 49 R CB -1.737 28.579 30.300 0.028 0.000 0.624 49 R HN 0.306 nan 8.270 nan 0.000 0.363 50 R N 0.533 121.042 120.500 0.014 0.000 2.082 50 R HA -0.051 4.289 4.340 0.000 0.000 0.234 50 R C 0.979 177.213 176.300 -0.110 0.000 1.136 50 R CA 1.436 57.501 56.100 -0.058 0.000 0.935 50 R CB -0.550 29.710 30.300 -0.065 0.000 0.842 50 R HN 0.147 nan 8.270 nan 0.000 0.430 51 F N 1.321 121.272 119.950 0.001 0.000 2.368 51 F HA 0.268 4.795 4.527 0.000 0.000 0.315 51 F C 0.178 175.978 175.800 0.001 0.000 1.145 51 F CA 0.141 58.141 58.000 0.001 0.000 1.095 51 F CB 0.768 39.768 39.000 0.001 0.000 1.286 51 F HN 0.189 nan 8.300 nan 0.000 0.530 52 E N -0.265 120.178 120.200 0.405 0.000 8.065 52 E HA 0.149 4.499 4.350 0.000 0.000 0.516 52 E C 0.195 176.870 176.600 0.124 0.000 1.187 52 E CA 0.761 57.296 56.400 0.225 0.000 2.395 52 E CB -1.218 28.567 29.700 0.141 0.000 0.949 52 E HN 0.933 nan 8.360 nan 0.000 0.262 53 G N -0.499 108.359 108.800 0.097 0.000 2.380 53 G HA2 0.199 4.159 3.960 0.000 0.000 0.197 53 G HA3 0.199 4.159 3.960 0.000 0.000 0.197 53 G C 1.102 176.041 174.900 0.065 0.000 1.001 53 G CA 0.880 46.016 45.100 0.061 0.000 0.668 53 G HN 1.884 nan 8.290 nan 0.000 0.483 54 G N -0.160 108.701 108.800 0.102 0.000 2.159 54 G HA2 -0.297 3.663 3.960 0.000 0.000 0.256 54 G HA3 -0.297 3.663 3.960 0.000 0.000 0.256 54 G C 1.063 176.017 174.900 0.090 0.000 0.977 54 G CA 1.588 46.745 45.100 0.095 0.000 0.652 54 G HN 0.855 nan 8.290 nan 0.000 0.531 55 R N 0.209 120.758 120.500 0.081 0.000 2.094 55 R HA 0.375 4.715 4.340 0.000 0.000 0.214 55 R C 0.540 176.868 176.300 0.046 0.000 1.174 55 R CA 1.452 57.582 56.100 0.051 0.000 0.919 55 R CB -0.143 30.175 30.300 0.029 0.000 0.795 55 R HN 0.451 nan 8.270 nan 0.000 0.465 56 S N -1.295 114.415 115.700 0.017 0.000 2.862 56 S HA 0.187 4.657 4.470 0.000 0.000 0.148 56 S C 0.218 174.768 174.600 -0.083 0.000 0.829 56 S CA 0.253 58.444 58.200 -0.017 0.000 0.991 56 S CB 0.610 63.804 63.200 -0.011 0.000 1.607 56 S HN 0.744 nan 8.310 nan 0.000 0.474 57 T N 1.604 116.052 114.554 -0.177 0.000 2.005 57 T HA -0.377 3.973 4.350 0.000 0.000 0.144 57 T C 1.248 175.866 174.700 -0.137 0.000 1.765 57 T CA 3.232 65.176 62.100 -0.259 0.000 0.863 57 T CB -1.078 67.518 68.868 -0.454 0.000 0.768 57 T HN 0.851 nan 8.240 nan 0.000 0.434 58 T N -1.160 113.318 114.554 -0.127 0.000 4.858 58 T HA 0.205 4.556 4.350 0.000 0.000 0.314 58 T C 1.146 175.798 174.700 -0.081 0.000 0.930 58 T CA 0.411 62.463 62.100 -0.079 0.000 0.590 58 T CB -0.535 68.293 68.868 -0.067 0.000 0.870 58 T HN 0.552 nan 8.240 nan 0.000 0.573 59 L N 2.013 123.168 121.223 -0.113 0.000 2.671 59 L HA -0.000 4.340 4.340 0.000 0.000 0.236 59 L C 1.979 178.814 176.870 -0.058 0.000 1.178 59 L CA 1.461 56.242 54.840 -0.098 0.000 0.829 59 L CB -0.524 41.460 42.059 -0.125 0.000 0.956 59 L HN 0.435 nan 8.230 nan 0.000 0.455 60 M N -0.521 119.049 119.600 -0.049 0.000 2.065 60 M HA -0.180 4.300 4.480 0.000 0.000 0.259 60 M C 0.680 176.965 176.300 -0.026 0.000 1.069 60 M CA 0.859 56.140 55.300 -0.031 0.000 1.110 60 M CB -0.654 31.930 32.600 -0.026 0.000 1.328 60 M HN 0.213 nan 8.290 nan 0.000 0.405 61 R N 2.614 123.097 120.500 -0.029 0.000 2.523 61 R HA 0.157 4.497 4.340 0.000 0.000 0.281 61 R C -0.156 176.132 176.300 -0.020 0.000 0.969 61 R CA 0.161 56.247 56.100 -0.023 0.000 1.093 61 R CB -0.966 29.319 30.300 -0.025 0.000 0.917 61 R HN 0.430 nan 8.270 nan 0.000 0.408 62 L N 2.110 123.324 121.223 -0.015 0.000 2.468 62 L HA 0.587 4.927 4.340 0.000 0.000 0.254 62 L C -1.522 175.342 176.870 -0.011 0.000 1.171 62 L CA -1.628 53.205 54.840 -0.012 0.000 0.809 62 L CB 0.968 43.022 42.059 -0.008 0.000 1.155 62 L HN 0.641 nan 8.230 nan 0.000 0.473 63 P HA 0.129 nan 4.420 nan 0.000 0.215 63 P C -0.091 177.207 177.300 -0.004 0.000 1.872 63 P CA -0.420 62.676 63.100 -0.007 0.000 0.996 63 P CB 0.434 32.130 31.700 -0.006 0.000 1.772 64 K N 1.543 121.941 120.400 -0.004 0.000 2.589 64 K HA -0.134 4.186 4.320 0.000 0.000 0.195 64 K C 0.570 177.170 176.600 -0.001 0.000 1.042 64 K CA 0.313 56.598 56.287 -0.002 0.000 0.940 64 K CB -0.261 32.238 32.500 -0.002 0.000 0.776 64 K HN 0.210 nan 8.250 nan 0.000 0.487 65 R N 1.201 121.700 120.500 -0.002 0.000 3.710 65 R HA 0.071 4.411 4.340 0.000 0.000 0.201 65 R C 0.478 176.778 176.300 0.000 0.000 1.641 65 R CA -0.080 56.020 56.100 -0.000 0.000 1.390 65 R CB -0.391 29.908 30.300 -0.002 0.000 1.341 65 R HN 0.275 nan 8.270 nan 0.000 0.728 66 G N 1.739 110.540 108.800 0.001 0.000 2.441 66 G HA2 -0.016 3.944 3.960 0.000 0.000 0.258 66 G HA3 -0.016 3.944 3.960 0.000 0.000 0.258 66 G C -0.006 174.896 174.900 0.003 0.000 1.487 66 G CA -0.538 44.563 45.100 0.002 0.000 1.058 66 G HN 0.642 nan 8.290 nan 0.000 0.552 67 M N -0.743 118.859 119.600 0.003 0.000 3.892 67 M HA -0.187 4.293 4.480 0.000 0.000 0.158 67 M C 0.626 176.928 176.300 0.004 0.000 1.509 67 M CA 0.710 56.013 55.300 0.004 0.000 1.050 67 M CB -0.624 31.979 32.600 0.006 0.000 1.335 67 M HN 0.704 nan 8.290 nan 0.000 0.336 68 Q N 1.062 120.864 119.800 0.003 0.000 2.081 68 Q HA 0.510 4.850 4.340 0.000 0.000 0.220 68 Q C 0.368 176.369 176.000 0.002 0.000 0.775 68 Q CA 0.084 55.888 55.803 0.002 0.000 0.983 68 Q CB 1.587 30.326 28.738 0.002 0.000 1.188 68 Q HN 0.997 nan 8.270 nan 0.000 0.458 69 G N 1.230 110.031 108.800 0.002 0.000 2.380 69 G HA2 0.039 3.999 3.960 0.000 0.000 0.250 69 G HA3 0.039 3.999 3.960 0.000 0.000 0.250 69 G C -1.577 173.323 174.900 0.001 0.000 1.578 69 G CA -0.922 44.179 45.100 0.001 0.000 0.974 69 G HN -0.109 nan 8.290 nan 0.000 0.680 70 Q N 0.396 120.196 119.800 0.000 0.000 2.205 70 Q HA 0.660 5.000 4.340 0.000 0.000 0.249 70 Q C 1.402 177.402 176.000 -0.001 0.000 0.948 70 Q CA -0.204 55.599 55.803 0.000 0.000 0.895 70 Q CB 1.872 30.610 28.738 0.000 0.000 1.249 70 Q HN 0.902 nan 8.270 nan 0.000 0.458 71 V N 3.072 122.986 119.914 -0.000 0.000 2.252 71 V HA -0.193 3.927 4.120 0.000 0.000 0.249 71 V C -1.067 175.025 176.094 -0.002 0.000 1.056 71 V CA 1.985 64.284 62.300 -0.001 0.000 1.022 71 V CB -0.894 30.929 31.823 -0.001 0.000 0.641 71 V HN 0.859 nan 8.190 nan 0.000 0.445 72 P HA 0.028 nan 4.420 nan 0.000 0.218 72 P C 0.770 178.066 177.300 -0.006 0.000 1.150 72 P CA 1.887 64.984 63.100 -0.004 0.000 0.841 72 P CB -0.316 31.381 31.700 -0.004 0.000 0.784 73 G N -0.934 107.863 108.800 -0.005 0.000 2.301 73 G HA2 -0.052 3.908 3.960 0.000 0.000 0.194 73 G HA3 -0.052 3.908 3.960 0.000 0.000 0.194 73 G C -1.281 173.616 174.900 -0.006 0.000 1.266 73 G CA -0.180 44.917 45.100 -0.006 0.000 1.210 73 G HN 0.429 nan 8.290 nan 0.000 0.524 74 E N -0.305 119.890 120.200 -0.008 0.000 2.232 74 E HA 0.673 5.023 4.350 0.000 0.000 0.265 74 E C -0.724 175.869 176.600 -0.011 0.000 1.001 74 E CA -1.032 55.363 56.400 -0.008 0.000 0.870 74 E CB 1.733 31.427 29.700 -0.009 0.000 1.175 74 E HN 0.552 nan 8.360 nan 0.000 0.407 75 I N 0.820 121.384 120.570 -0.009 0.000 2.353 75 I HA 0.191 4.361 4.170 0.000 0.000 0.293 75 I C 0.262 176.368 176.117 -0.017 0.000 0.992 75 I CA -0.687 60.606 61.300 -0.011 0.000 1.268 75 I CB 1.082 39.079 38.000 -0.004 0.000 1.387 75 I HN 0.511 nan 8.210 nan 0.000 0.478 76 K N 7.366 127.751 120.400 -0.025 0.000 2.166 76 K HA 0.207 4.527 4.320 0.000 0.000 0.273 76 K C -0.257 176.323 176.600 -0.034 0.000 1.095 76 K CA -0.267 55.996 56.287 -0.040 0.000 0.985 76 K CB 0.070 32.538 32.500 -0.052 0.000 1.172 76 K HN 0.779 nan 8.250 nan 0.000 0.401 77 R N 3.176 123.660 120.500 -0.028 0.000 2.832 77 R HA 0.549 4.889 4.340 0.000 0.000 0.271 77 R C -2.517 173.764 176.300 -0.032 0.000 0.996 77 R CA -1.852 54.240 56.100 -0.013 0.000 0.977 77 R CB 0.599 30.906 30.300 0.011 0.000 1.168 77 R HN 0.273 nan 8.270 nan 0.000 0.482 78 P HA 0.182 nan 4.420 nan 0.000 0.287 78 P C -1.199 175.978 177.300 -0.204 0.000 1.294 78 P CA -0.560 62.492 63.100 -0.079 0.000 0.776 78 P CB 0.927 32.596 31.700 -0.053 0.000 0.889 79 R N 2.377 122.777 120.500 -0.166 0.000 2.532 79 R HA 0.590 4.930 4.340 0.000 0.000 0.272 79 R C -0.701 175.406 176.300 -0.322 0.000 1.032 79 R CA -0.710 55.305 56.100 -0.141 0.000 1.089 79 R CB 0.500 30.792 30.300 -0.014 0.000 1.098 79 R HN 0.277 nan 8.270 nan 0.000 0.526 80 Y N -0.488 119.848 120.300 0.061 0.000 2.487 80 Y HA 0.318 4.868 4.550 0.000 0.000 0.337 80 Y C 0.096 176.007 175.900 0.019 0.000 1.076 80 Y CA -0.872 57.252 58.100 0.040 0.000 1.115 80 Y CB 2.115 40.589 38.460 0.023 0.000 1.235 80 Y HN 0.593 nan 8.280 nan 0.000 0.468 81 Q N 1.003 120.882 119.800 0.132 0.000 2.377 81 Q HA 0.634 4.974 4.340 0.000 0.000 0.271 81 Q C 0.005 176.033 176.000 0.046 0.000 1.077 81 Q CA -0.827 55.018 55.803 0.070 0.000 0.820 81 Q CB 1.932 30.691 28.738 0.034 0.000 1.347 81 Q HN 0.943 nan 8.270 nan 0.000 0.444 82 G N 0.352 109.172 108.800 0.033 0.000 2.583 82 G HA2 0.362 4.322 3.960 0.000 0.000 0.275 82 G HA3 0.362 4.322 3.960 0.000 0.000 0.275 82 G C -0.489 174.411 174.900 -0.000 0.000 1.342 82 G CA 0.218 45.326 45.100 0.014 0.000 1.030 82 G HN 1.080 nan 8.290 nan 0.000 0.520 83 V N -0.360 119.553 119.914 -0.003 0.000 5.631 83 V HA 0.003 4.123 4.120 0.000 0.000 0.267 83 V C -0.321 175.769 176.094 -0.006 0.000 1.029 83 V CA -0.779 61.519 62.300 -0.004 0.000 1.613 83 V CB -1.241 30.573 31.823 -0.015 0.000 0.126 83 V HN 0.892 nan 8.190 nan 0.000 0.437 84 N N 4.646 123.346 118.700 0.001 0.000 2.359 84 N HA 0.124 4.864 4.740 0.000 0.000 0.261 84 N C 1.759 177.266 175.510 -0.006 0.000 1.267 84 N CA 0.500 53.552 53.050 0.002 0.000 0.864 84 N CB 0.976 39.466 38.487 0.005 0.000 1.063 84 N HN 0.854 nan 8.380 nan 0.000 0.474 85 L N 1.790 123.010 121.223 -0.005 0.000 2.283 85 L HA -0.263 4.077 4.340 0.000 0.000 0.217 85 L C 2.171 179.017 176.870 -0.041 0.000 1.104 85 L CA 1.509 56.334 54.840 -0.024 0.000 0.772 85 L CB -0.443 41.613 42.059 -0.005 0.000 0.899 85 L HN 0.582 nan 8.230 nan 0.000 0.439 86 K N 1.063 121.451 120.400 -0.021 0.000 2.020 86 K HA -0.211 4.109 4.320 0.000 0.000 0.212 86 K C 1.475 178.065 176.600 -0.018 0.000 1.050 86 K CA 2.178 58.455 56.287 -0.017 0.000 0.929 86 K CB -0.172 32.326 32.500 -0.003 0.000 0.714 86 K HN 0.488 nan 8.250 nan 0.000 0.443 87 D N 0.343 120.741 120.400 -0.004 0.000 2.392 87 D HA -0.090 4.550 4.640 0.000 0.000 0.228 87 D C 1.226 177.532 176.300 0.011 0.000 1.003 87 D CA 0.605 54.618 54.000 0.022 0.000 0.917 87 D CB 0.210 41.031 40.800 0.035 0.000 0.890 87 D HN 0.208 nan 8.370 nan 0.000 0.532 88 L N 0.209 121.374 121.223 -0.096 0.000 2.470 88 L HA 0.227 4.567 4.340 0.000 0.000 0.219 88 L C 2.415 179.008 176.870 -0.461 0.000 1.071 88 L CA 0.273 54.919 54.840 -0.324 0.000 0.850 88 L CB -0.801 41.095 42.059 -0.271 0.000 1.040 88 L HN -0.102 nan 8.230 nan 0.000 0.475 89 A N 0.177 122.874 122.820 -0.205 0.000 2.032 89 A HA -0.270 4.050 4.320 0.000 0.000 0.221 89 A C 2.412 179.947 177.584 -0.082 0.000 1.165 89 A CA 1.675 53.629 52.037 -0.139 0.000 0.645 89 A CB -0.705 18.260 19.000 -0.058 0.000 0.807 89 A HN 0.378 nan 8.150 nan 0.000 0.453 90 R N -0.768 119.736 120.500 0.008 0.000 2.174 90 R HA -0.195 4.145 4.340 0.000 0.000 0.253 90 R C 0.380 176.897 176.300 0.362 0.000 1.165 90 R CA 2.018 58.251 56.100 0.221 0.000 0.984 90 R CB -0.328 30.210 30.300 0.397 0.000 0.873 90 R HN 0.625 nan 8.270 nan 0.000 0.456 91 F N -2.670 117.283 119.950 0.004 0.000 3.338 91 F HA 0.665 5.192 4.527 0.000 0.000 0.332 91 F C -0.801 175.003 175.800 0.006 0.000 1.290 91 F CA -1.530 56.473 58.000 0.004 0.000 1.000 91 F CB 0.599 39.601 39.000 0.003 0.000 1.576 91 F HN -0.097 nan 8.300 nan 0.000 0.514 92 E N -1.396 118.925 120.200 0.201 0.000 2.392 92 E HA 0.483 4.833 4.350 0.000 0.000 0.281 92 E C -0.396 176.278 176.600 0.122 0.000 1.088 92 E CA 0.002 56.438 56.400 0.060 0.000 0.850 92 E CB 1.681 31.402 29.700 0.035 0.000 1.267 92 E HN 1.353 nan 8.360 nan 0.000 0.438 93 G N 2.591 111.431 108.800 0.066 0.000 1.674 93 G HA2 -0.144 3.816 3.960 0.000 0.000 0.192 93 G HA3 -0.144 3.816 3.960 0.000 0.000 0.192 93 G C -0.717 174.219 174.900 0.059 0.000 1.551 93 G CA 0.047 45.189 45.100 0.071 0.000 1.320 93 G HN 0.541 nan 8.290 nan 0.000 0.432 94 E N 0.782 121.033 120.200 0.085 0.000 3.117 94 E HA 0.482 4.832 4.350 0.000 0.000 0.262 94 E C 0.023 176.683 176.600 0.101 0.000 1.202 94 E CA -0.353 56.090 56.400 0.072 0.000 0.853 94 E CB 1.070 30.805 29.700 0.057 0.000 1.426 94 E HN 1.076 nan 8.360 nan 0.000 0.387 95 V N 1.594 121.567 119.914 0.097 0.000 2.521 95 V HA 0.649 4.769 4.120 0.000 0.000 0.286 95 V C -0.133 176.007 176.094 0.076 0.000 1.034 95 V CA 0.646 63.029 62.300 0.137 0.000 1.045 95 V CB 0.611 32.433 31.823 -0.003 0.000 0.974 95 V HN 0.562 nan 8.190 nan 0.000 0.480 96 T N 2.735 117.334 114.554 0.076 0.000 2.885 96 T HA 0.611 4.961 4.350 0.000 0.000 0.322 96 T C -3.283 171.410 174.700 -0.012 0.000 1.387 96 T CA -1.669 60.439 62.100 0.013 0.000 1.041 96 T CB 1.752 70.630 68.868 0.016 0.000 1.287 96 T HN 0.518 nan 8.240 nan 0.000 0.491 97 P HA 0.234 nan 4.420 nan 0.000 0.269 97 P C 0.749 178.012 177.300 -0.062 0.000 1.209 97 P CA 0.562 63.600 63.100 -0.103 0.000 0.776 97 P CB 0.339 31.901 31.700 -0.229 0.000 0.876 98 E N 0.441 120.616 120.200 -0.043 0.000 3.939 98 E HA -0.171 4.179 4.350 0.000 0.000 0.246 98 E C -0.096 176.496 176.600 -0.014 0.000 0.613 98 E CA 0.435 56.822 56.400 -0.022 0.000 2.452 98 E CB -1.750 27.940 29.700 -0.016 0.000 1.634 98 E HN 0.371 nan 8.360 nan 0.000 0.648 99 L N 0.350 121.569 121.223 -0.007 0.000 2.547 99 L HA 0.296 4.636 4.340 0.000 0.000 0.218 99 L C 2.209 179.080 176.870 0.003 0.000 1.048 99 L CA 0.066 54.901 54.840 -0.009 0.000 0.859 99 L CB 0.190 42.252 42.059 0.005 0.000 1.128 99 L HN 0.259 nan 8.230 nan 0.000 0.483 100 L N 0.631 121.874 121.223 0.034 0.000 2.127 100 L HA -0.128 4.212 4.340 0.000 0.000 0.211 100 L C 2.567 179.453 176.870 0.027 0.000 1.089 100 L CA 2.442 57.323 54.840 0.069 0.000 0.757 100 L CB -0.708 41.371 42.059 0.034 0.000 0.899 100 L HN 0.446 nan 8.230 nan 0.000 0.434 101 V N -1.977 117.936 119.914 -0.002 0.000 2.407 101 V HA -0.123 3.997 4.120 0.000 0.000 0.245 101 V C 2.535 178.623 176.094 -0.010 0.000 1.041 101 V CA 1.306 63.602 62.300 -0.006 0.000 1.040 101 V CB -0.922 30.894 31.823 -0.011 0.000 0.671 101 V HN 0.416 nan 8.190 nan 0.000 0.455 102 R N 1.098 121.586 120.500 -0.019 0.000 2.377 102 R HA 0.137 4.477 4.340 0.000 0.000 0.207 102 R C 0.913 177.187 176.300 -0.044 0.000 1.075 102 R CA 0.736 56.817 56.100 -0.030 0.000 1.035 102 R CB -0.389 29.888 30.300 -0.038 0.000 0.857 102 R HN 0.747 nan 8.270 nan 0.000 0.475 103 A N -1.393 121.403 122.820 -0.039 0.000 2.326 103 A HA 0.513 4.833 4.320 0.000 0.000 0.303 103 A C 0.961 178.538 177.584 -0.013 0.000 1.164 103 A CA -0.195 51.814 52.037 -0.046 0.000 0.929 103 A CB 0.544 19.515 19.000 -0.048 0.000 1.363 103 A HN 0.247 nan 8.150 nan 0.000 0.498 104 G N -0.882 107.917 108.800 -0.002 0.000 2.956 104 G HA2 0.363 4.323 3.960 0.000 0.000 0.207 104 G HA3 0.363 4.323 3.960 0.000 0.000 0.207 104 G C 0.269 175.180 174.900 0.018 0.000 1.162 104 G CA 0.667 45.771 45.100 0.008 0.000 0.796 104 G HN 0.741 nan 8.290 nan 0.000 0.527 105 L N -3.180 118.059 121.223 0.027 0.000 2.362 105 L HA 0.855 5.195 4.340 0.000 0.000 0.271 105 L C 0.321 177.201 176.870 0.017 0.000 1.002 105 L CA -1.363 53.494 54.840 0.029 0.000 0.818 105 L CB 1.849 43.936 42.059 0.047 0.000 1.298 105 L HN 0.063 nan 8.230 nan 0.000 0.420 106 L N 1.619 122.849 121.223 0.010 0.000 5.293 106 L HA -0.254 4.086 4.340 0.000 0.000 0.053 106 L C -0.029 176.844 176.870 0.005 0.000 3.474 106 L CA 2.398 57.238 54.840 0.001 0.000 1.165 106 L CB -0.970 41.080 42.059 -0.016 0.000 3.209 106 L HN 1.308 nan 8.230 nan 0.000 1.063 107 K N 0.181 120.582 120.400 0.001 0.000 7.156 107 K HA -0.277 4.043 4.320 0.000 0.000 0.723 107 K C 0.339 176.954 176.600 0.025 0.000 2.501 107 K CA 1.064 57.357 56.287 0.009 0.000 1.807 107 K CB -0.678 31.827 32.500 0.008 0.000 1.947 107 K HN 0.743 nan 8.250 nan 0.000 0.300 108 K N 1.283 121.708 120.400 0.042 0.000 3.288 108 K HA -0.270 4.050 4.320 0.000 0.000 0.301 108 K C 1.536 178.199 176.600 0.106 0.000 1.161 108 K CA 2.224 58.560 56.287 0.082 0.000 0.958 108 K CB -1.528 31.003 32.500 0.052 0.000 1.298 108 K HN 0.883 nan 8.250 nan 0.000 0.408 109 G N -0.923 107.920 108.800 0.070 0.000 2.564 109 G HA2 -0.163 3.797 3.960 0.000 0.000 0.216 109 G HA3 -0.163 3.797 3.960 0.000 0.000 0.216 109 G C -0.054 174.926 174.900 0.134 0.000 1.124 109 G CA 0.593 45.734 45.100 0.069 0.000 0.764 109 G HN 0.415 nan 8.290 nan 0.000 0.550 110 Y N -1.327 118.944 120.300 -0.048 0.000 2.523 110 Y HA -0.265 4.285 4.550 0.000 0.000 0.023 110 Y C 0.707 176.559 175.900 -0.079 0.000 1.717 110 Y CA 0.260 58.328 58.100 -0.053 0.000 1.407 110 Y CB -0.219 38.202 38.460 -0.065 0.000 2.054 110 Y HN 0.608 nan 8.280 nan 0.000 0.257 111 R N 0.983 121.323 120.500 -0.267 0.000 1.795 111 R HA -0.149 4.191 4.340 0.000 0.000 0.370 111 R C -0.991 175.267 176.300 -0.070 0.000 1.246 111 R CA 0.645 56.719 56.100 -0.043 0.000 1.151 111 R CB -0.506 29.649 30.300 -0.241 0.000 3.310 111 R HN 0.537 nan 8.270 nan 0.000 0.486 112 L N 3.919 124.977 121.223 -0.275 0.000 2.264 112 L HA 0.342 4.682 4.340 0.000 0.000 0.289 112 L C -0.035 176.762 176.870 -0.121 0.000 1.044 112 L CA -0.009 54.720 54.840 -0.186 0.000 0.807 112 L CB 1.179 43.066 42.059 -0.287 0.000 1.192 112 L HN 0.568 nan 8.230 nan 0.000 0.425 113 K N 6.265 126.634 120.400 -0.052 0.000 2.464 113 K HA 0.288 4.608 4.320 0.000 0.000 0.252 113 K C -0.479 176.039 176.600 -0.136 0.000 1.000 113 K CA -0.750 55.471 56.287 -0.110 0.000 0.951 113 K CB 1.108 33.590 32.500 -0.030 0.000 1.183 113 K HN 0.616 nan 8.250 nan 0.000 0.445 114 I N 6.160 126.582 120.570 -0.247 0.000 2.588 114 I HA 0.212 4.382 4.170 0.000 0.000 0.283 114 I C -0.678 175.427 176.117 -0.021 0.000 1.119 114 I CA 0.238 61.462 61.300 -0.126 0.000 1.419 114 I CB 0.343 38.266 38.000 -0.128 0.000 1.394 114 I HN 0.770 nan 8.210 nan 0.000 0.562 115 L N 5.009 126.239 121.223 0.012 0.000 2.775 115 L HA 0.910 5.250 4.340 0.000 0.000 0.234 115 L C 0.749 177.635 176.870 0.028 0.000 1.169 115 L CA -0.646 54.213 54.840 0.031 0.000 1.281 115 L CB 0.056 42.122 42.059 0.012 0.000 1.616 115 L HN 0.947 nan 8.230 nan 0.000 0.441 116 G N 0.750 109.561 108.800 0.019 0.000 2.530 116 G HA2 -0.223 3.737 3.960 0.000 0.000 0.405 116 G HA3 -0.223 3.737 3.960 0.000 0.000 0.405 116 G C -0.310 174.597 174.900 0.012 0.000 1.363 116 G CA 0.972 46.081 45.100 0.014 0.000 0.927 116 G HN 1.138 nan 8.290 nan 0.000 0.525 117 E N -0.694 119.510 120.200 0.007 0.000 2.302 117 E HA 0.618 4.968 4.350 0.000 0.000 0.255 117 E C 0.607 177.208 176.600 0.000 0.000 1.099 117 E CA -0.392 56.010 56.400 0.004 0.000 0.929 117 E CB 0.588 30.289 29.700 0.003 0.000 1.203 117 E HN 2.248 nan 8.360 nan 0.000 0.459 118 G N 0.374 109.172 108.800 -0.003 0.000 2.756 118 G HA2 -0.106 3.854 3.960 0.000 0.000 0.151 118 G HA3 -0.106 3.854 3.960 0.000 0.000 0.151 118 G C -0.920 173.973 174.900 -0.012 0.000 1.071 118 G CA -0.560 44.536 45.100 -0.006 0.000 0.881 118 G HN 0.430 nan 8.290 nan 0.000 0.517 119 E N -0.762 119.432 120.200 -0.010 0.000 1.268 119 E HA -0.050 4.300 4.350 0.000 0.000 0.362 119 E C 1.210 177.798 176.600 -0.020 0.000 0.598 119 E CA 1.381 57.773 56.400 -0.013 0.000 1.365 119 E CB -0.447 29.246 29.700 -0.012 0.000 0.354 119 E HN 1.652 nan 8.360 nan 0.000 0.382 120 A N 4.742 127.549 122.820 -0.021 0.000 2.466 120 A HA 0.153 4.473 4.320 0.000 0.000 0.238 120 A C 0.433 177.997 177.584 -0.033 0.000 1.074 120 A CA 0.306 52.326 52.037 -0.028 0.000 0.774 120 A CB 0.494 19.480 19.000 -0.024 0.000 1.015 120 A HN 0.430 nan 8.150 nan 0.000 0.498 121 K N 2.147 122.521 120.400 -0.043 0.000 2.483 121 K HA 0.335 4.655 4.320 0.000 0.000 0.256 121 K C -2.754 173.821 176.600 -0.041 0.000 0.961 121 K CA -1.716 54.547 56.287 -0.041 0.000 0.873 121 K CB 1.610 34.080 32.500 -0.049 0.000 1.107 121 K HN 0.317 nan 8.250 nan 0.000 0.432 122 P HA -0.169 nan 4.420 nan 0.000 0.198 122 P C -1.313 175.971 177.300 -0.026 0.000 0.910 122 P CA 0.611 63.694 63.100 -0.029 0.000 1.202 122 P CB -0.153 31.533 31.700 -0.023 0.000 1.231 123 L N -0.346 120.860 121.223 -0.029 0.000 2.403 123 L HA 0.639 4.979 4.340 0.000 0.000 0.253 123 L C -0.211 176.654 176.870 -0.009 0.000 1.045 123 L CA -1.411 53.416 54.840 -0.022 0.000 0.845 123 L CB 1.239 43.272 42.059 -0.043 0.000 1.447 123 L HN -0.266 nan 8.230 nan 0.000 0.411 124 K N 0.672 121.076 120.400 0.006 0.000 2.250 124 K HA 0.573 4.893 4.320 0.000 0.000 0.285 124 K C -1.187 175.439 176.600 0.043 0.000 1.097 124 K CA -0.382 55.920 56.287 0.025 0.000 0.913 124 K CB 0.776 33.293 32.500 0.029 0.000 1.179 124 K HN 0.643 nan 8.250 nan 0.000 0.462 125 V N 6.279 126.239 119.914 0.077 0.000 2.350 125 V HA 0.331 4.451 4.120 0.000 0.000 0.285 125 V C -0.584 175.644 176.094 0.223 0.000 1.014 125 V CA -0.638 61.732 62.300 0.117 0.000 0.831 125 V CB 1.359 33.257 31.823 0.124 0.000 1.000 125 V HN 0.461 nan 8.190 nan 0.000 0.433 126 V N 6.452 126.439 119.914 0.122 0.000 2.904 126 V HA 0.973 5.093 4.120 0.000 0.000 0.305 126 V C 0.686 176.753 176.094 -0.045 0.000 1.067 126 V CA 0.583 62.947 62.300 0.107 0.000 1.044 126 V CB 1.315 33.172 31.823 0.057 0.000 1.050 126 V HN 1.354 nan 8.190 nan 0.000 0.475 127 A N 1.066 123.833 122.820 -0.087 0.000 2.438 127 A HA 0.551 4.871 4.320 0.000 0.000 0.301 127 A C -0.168 177.396 177.584 -0.034 0.000 1.101 127 A CA -0.327 51.537 52.037 -0.290 0.000 0.621 127 A CB 0.507 19.036 19.000 -0.786 0.000 1.350 127 A HN 0.875 nan 8.150 nan 0.000 0.496 128 H N -0.793 118.181 119.070 -0.159 0.000 2.885 128 H HA 0.577 5.133 4.556 0.000 0.000 0.260 128 H C 0.529 175.822 175.328 -0.059 0.000 0.985 128 H CA 0.572 56.607 56.048 -0.021 0.000 1.210 128 H CB 0.946 30.764 29.762 0.094 0.000 1.466 128 H HN 0.949 nan 8.280 nan 0.000 0.493 129 A N 0.705 123.456 122.820 -0.116 0.000 2.604 129 A HA 0.562 4.882 4.320 0.000 0.000 0.295 129 A C -1.996 175.337 177.584 -0.419 0.000 1.067 129 A CA -0.493 51.428 52.037 -0.192 0.000 0.683 129 A CB 1.334 20.193 19.000 -0.235 0.000 1.281 129 A HN 0.091 nan 8.150 nan 0.000 0.407 130 F N 0.669 120.597 119.950 -0.037 0.000 2.578 130 F HA 0.609 5.136 4.527 0.000 0.000 0.311 130 F C 0.794 176.568 175.800 -0.043 0.000 1.094 130 F CA -0.161 57.820 58.000 -0.031 0.000 0.923 130 F CB 2.578 41.564 39.000 -0.023 0.000 1.230 130 F HN 0.694 nan 8.300 nan 0.000 0.450 131 S N 1.736 117.530 115.700 0.156 0.000 2.646 131 S HA 0.361 4.831 4.470 0.000 0.000 0.276 131 S C 1.032 175.669 174.600 0.061 0.000 1.222 131 S CA -0.821 57.420 58.200 0.069 0.000 1.014 131 S CB 1.516 64.739 63.200 0.038 0.000 0.991 131 S HN 0.560 nan 8.310 nan 0.000 0.533 132 K N 1.003 121.420 120.400 0.028 0.000 2.107 132 K HA -0.137 4.183 4.320 0.000 0.000 0.211 132 K C 2.027 178.633 176.600 0.010 0.000 1.049 132 K CA 1.754 58.049 56.287 0.013 0.000 0.927 132 K CB -0.931 31.572 32.500 0.004 0.000 0.714 132 K HN 0.640 nan 8.250 nan 0.000 0.452 133 S N -0.652 115.058 115.700 0.016 0.000 2.318 133 S HA 0.088 4.558 4.470 0.000 0.000 0.164 133 S C 1.784 176.395 174.600 0.017 0.000 1.172 133 S CA 1.404 59.610 58.200 0.011 0.000 1.658 133 S CB -0.472 62.735 63.200 0.011 0.000 0.690 133 S HN 0.321 nan 8.310 nan 0.000 0.397 134 A N 2.304 125.144 122.820 0.033 0.000 1.813 134 A HA -0.283 4.037 4.320 0.000 0.000 0.282 134 A C 2.181 179.781 177.584 0.026 0.000 2.939 134 A CA 2.486 54.554 52.037 0.051 0.000 0.824 134 A CB -1.949 17.116 19.000 0.108 0.000 0.815 134 A HN 0.715 nan 8.150 nan 0.000 0.565 135 L N -0.606 120.629 121.223 0.020 0.000 2.034 135 L HA -0.239 4.101 4.340 0.000 0.000 0.217 135 L C 2.459 179.266 176.870 -0.106 0.000 1.077 135 L CA 2.935 57.708 54.840 -0.113 0.000 0.769 135 L CB -1.288 40.719 42.059 -0.088 0.000 0.890 135 L HN 0.578 nan 8.230 nan 0.000 0.435 136 E N 0.284 120.452 120.200 -0.054 0.000 2.007 136 E HA -0.223 4.127 4.350 0.000 0.000 0.194 136 E C 2.014 178.588 176.600 -0.044 0.000 0.999 136 E CA 1.162 57.534 56.400 -0.047 0.000 0.811 136 E CB -0.383 29.300 29.700 -0.028 0.000 0.762 136 E HN 0.519 nan 8.360 nan 0.000 0.450 137 K N 0.492 120.875 120.400 -0.028 0.000 2.293 137 K HA -0.180 4.140 4.320 0.000 0.000 0.204 137 K C 2.101 178.681 176.600 -0.034 0.000 1.045 137 K CA 0.804 57.076 56.287 -0.024 0.000 0.933 137 K CB -0.140 32.353 32.500 -0.011 0.000 0.736 137 K HN 0.011 nan 8.250 nan 0.000 0.463 138 L N 1.183 122.375 121.223 -0.051 0.000 2.221 138 L HA -0.018 4.322 4.340 0.000 0.000 0.202 138 L C 2.174 178.994 176.870 -0.083 0.000 1.074 138 L CA 1.393 56.192 54.840 -0.069 0.000 0.795 138 L CB -0.265 41.732 42.059 -0.103 0.000 0.960 138 L HN -0.056 nan 8.230 nan 0.000 0.458 139 K N 0.693 121.036 120.400 -0.096 0.000 2.228 139 K HA -0.151 4.169 4.320 0.000 0.000 0.205 139 K C 0.906 177.470 176.600 -0.060 0.000 1.045 139 K CA 1.206 57.440 56.287 -0.087 0.000 0.931 139 K CB -0.313 32.138 32.500 -0.081 0.000 0.727 139 K HN 0.395 nan 8.250 nan 0.000 0.458 140 A N 1.045 123.835 122.820 -0.049 0.000 3.048 140 A HA 0.456 4.776 4.320 0.000 0.000 0.264 140 A C -0.208 177.354 177.584 -0.037 0.000 1.796 140 A CA 0.348 52.363 52.037 -0.037 0.000 1.445 140 A CB -1.209 17.773 19.000 -0.030 0.000 1.074 140 A HN 0.595 nan 8.150 nan 0.000 0.621 141 A N -0.434 122.362 122.820 -0.040 0.000 1.745 141 A HA 0.296 4.616 4.320 0.000 0.000 0.374 141 A C 0.974 178.533 177.584 -0.041 0.000 0.861 141 A CA 1.001 53.016 52.037 -0.037 0.000 0.509 141 A CB -1.179 17.805 19.000 -0.028 0.000 2.176 141 A HN 2.511 nan 8.150 nan 0.000 0.304 142 G N 0.909 109.681 108.800 -0.048 0.000 3.183 142 G HA2 0.906 4.866 3.960 0.000 0.000 0.140 142 G HA3 0.906 4.866 3.960 0.000 0.000 0.140 142 G C 0.670 175.541 174.900 -0.048 0.000 1.209 142 G CA 0.978 46.049 45.100 -0.049 0.000 1.438 142 G HN 2.869 nan 8.290 nan 0.000 0.700 143 G N 0.089 108.848 108.800 -0.069 0.000 1.930 143 G HA2 0.403 4.363 3.960 0.000 0.000 0.286 143 G HA3 0.403 4.363 3.960 0.000 0.000 0.286 143 G C -1.120 173.727 174.900 -0.088 0.000 2.113 143 G CA 0.106 45.172 45.100 -0.056 0.000 0.875 143 G HN 0.504 nan 8.290 nan 0.000 0.543 144 E N 3.379 123.470 120.200 -0.181 0.000 2.282 144 E HA 0.321 4.671 4.350 0.000 0.000 0.247 144 E C -2.292 174.278 176.600 -0.050 0.000 1.113 144 E CA -1.591 54.591 56.400 -0.364 0.000 1.095 144 E CB 0.891 30.217 29.700 -0.625 0.000 1.328 144 E HN 0.182 nan 8.360 nan 0.000 0.463 145 P HA 0.096 nan 4.420 nan 0.000 0.274 145 P C 0.122 177.601 177.300 0.298 0.000 1.504 145 P CA -0.162 63.036 63.100 0.164 0.000 1.011 145 P CB 1.471 33.246 31.700 0.125 0.000 1.366 146 V N 5.478 125.565 119.914 0.289 0.000 3.541 146 V HA 0.128 4.248 4.120 0.000 0.000 0.147 146 V C 1.440 177.637 176.094 0.171 0.000 1.193 146 V CA 0.329 62.818 62.300 0.314 0.000 1.426 146 V CB -0.488 31.526 31.823 0.318 0.000 1.157 146 V HN 0.424 nan 8.190 nan 0.000 0.420 147 L N -0.752 120.544 121.223 0.122 0.000 5.649 147 L HA -0.297 4.043 4.340 0.000 0.000 0.053 147 L C 0.200 177.096 176.870 0.044 0.000 2.365 147 L CA 2.273 57.153 54.840 0.067 0.000 1.747 147 L CB -1.203 40.887 42.059 0.051 0.000 2.675 147 L HN 0.829 nan 8.230 nan 0.000 0.926 148 L N -2.218 119.019 121.223 0.023 0.000 0.632 148 L HA -0.099 4.241 4.340 0.000 0.000 0.356 148 L C -0.306 176.512 176.870 -0.087 0.000 0.970 148 L CA 0.378 55.211 54.840 -0.013 0.000 1.223 148 L CB -0.857 41.220 42.059 0.030 0.000 0.087 148 L HN 0.911 nan 8.230 nan 0.000 0.098 149 E N -1.301 118.827 120.200 -0.119 0.000 7.484 149 E HA 0.336 4.686 4.350 0.000 0.000 0.198 149 E C -0.637 175.938 176.600 -0.043 0.000 0.894 149 E CA 0.903 57.236 56.400 -0.112 0.000 1.682 149 E CB -1.106 28.528 29.700 -0.111 0.000 0.895 149 E HN 1.399 nan 8.360 nan 0.000 0.264 150 A N 0.000 122.806 122.820 -0.024 0.000 2.254 150 A HA 0.000 4.320 4.320 0.000 0.000 0.244 150 A CA 0.000 52.035 52.037 -0.002 0.000 0.836 150 A CB 0.000 19.001 19.000 0.001 0.000 0.831 150 A HN 0.000 nan 8.150 nan 0.000 0.486