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 1yi2_1_H DATA FIRST_RESID 4 DATA SEQUENCE KPASMYRDID KPAYTRREYI TGIPGSKIAQ HKMGRKQKDA DDYPVQISLI DATA SEQUENCE VEETVQLRHG SLEASRLSAN RHLIKELGEE GDYKMTLRKF PHQVLRENKX DATA SEQUENCE XXXXXXXXXX DGMRAAFGKI VGTAARVQAG EQLFTAYCNV EDAEHVKEAF DATA SEQUENCE RRAYNKITPS CRIKVERGEE L 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.661 176.600 0.101 0.000 0.988 4 K CA 0.000 56.343 56.287 0.094 0.000 0.838 4 K CB 0.000 32.597 32.500 0.162 0.000 1.064 5 P HA 0.186 nan 4.420 nan 0.000 0.272 5 P C 0.190 177.556 177.300 0.111 0.000 1.223 5 P CA -0.397 62.744 63.100 0.067 0.000 0.784 5 P CB 0.657 32.374 31.700 0.030 0.000 0.923 6 A N 1.298 124.174 122.820 0.094 0.000 2.119 6 A HA -0.100 4.220 4.320 -0.000 0.000 0.217 6 A C 2.019 179.651 177.584 0.080 0.000 1.153 6 A CA 1.291 53.403 52.037 0.125 0.000 0.692 6 A CB -1.273 17.777 19.000 0.083 0.000 0.799 6 A HN 0.622 nan 8.150 nan 0.000 0.458 7 S N -0.156 115.560 115.700 0.027 0.000 2.419 7 S HA -0.194 4.276 4.470 -0.000 0.000 0.235 7 S C 1.787 176.335 174.600 -0.086 0.000 1.019 7 S CA 1.688 59.877 58.200 -0.019 0.000 0.982 7 S CB -0.615 62.570 63.200 -0.025 0.000 0.789 7 S HN 0.557 nan 8.310 nan 0.000 0.490 8 M N -0.567 118.942 119.600 -0.153 0.000 2.419 8 M HA 0.139 4.619 4.480 -0.000 0.000 0.264 8 M C 0.736 176.598 176.300 -0.730 0.000 1.082 8 M CA 1.136 56.152 55.300 -0.473 0.000 1.119 8 M CB -0.085 32.120 32.600 -0.658 0.000 1.398 8 M HN 0.415 nan 8.290 nan 0.000 0.453 9 Y N -1.555 118.746 120.300 0.002 0.000 2.610 9 Y HA 0.207 4.757 4.550 -0.000 0.000 0.254 9 Y C 1.930 177.837 175.900 0.011 0.000 1.110 9 Y CA -0.562 57.542 58.100 0.007 0.000 1.238 9 Y CB -0.013 38.457 38.460 0.017 0.000 1.322 9 Y HN 0.107 nan 8.280 nan 0.000 0.547 10 R N 0.294 120.864 120.500 0.116 0.000 2.189 10 R HA -0.025 4.315 4.340 -0.000 0.000 0.223 10 R C -0.615 175.716 176.300 0.051 0.000 1.092 10 R CA 1.013 57.160 56.100 0.078 0.000 0.989 10 R CB -0.336 29.994 30.300 0.050 0.000 0.876 10 R HN 0.089 nan 8.270 nan 0.000 0.457 11 D N 1.248 121.669 120.400 0.034 0.000 2.313 11 D HA 0.187 4.827 4.640 -0.000 0.000 0.247 11 D C 0.413 176.733 176.300 0.034 0.000 1.094 11 D CA -0.240 53.772 54.000 0.021 0.000 0.925 11 D CB 1.447 42.246 40.800 -0.001 0.000 1.188 11 D HN 0.120 nan 8.370 nan 0.000 0.430 12 I N 1.533 122.120 120.570 0.028 0.000 3.626 12 I HA -0.013 4.157 4.170 -0.000 0.000 0.345 12 I C 0.924 177.056 176.117 0.026 0.000 1.502 12 I CA -0.128 61.193 61.300 0.035 0.000 1.135 12 I CB 0.025 38.046 38.000 0.035 0.000 1.456 12 I HN 0.240 nan 8.210 nan 0.000 0.460 13 D N 0.676 121.086 120.400 0.016 0.000 2.339 13 D HA 0.022 4.662 4.640 -0.000 0.000 0.217 13 D C 0.503 176.808 176.300 0.008 0.000 1.050 13 D CA 0.092 54.097 54.000 0.008 0.000 0.856 13 D CB 0.447 41.245 40.800 -0.004 0.000 0.922 13 D HN 0.264 nan 8.370 nan 0.000 0.518 14 K N 0.830 121.240 120.400 0.017 0.000 2.166 14 K HA 0.486 4.806 4.320 -0.000 0.000 0.245 14 K C -2.506 174.115 176.600 0.036 0.000 0.967 14 K CA -1.839 54.457 56.287 0.014 0.000 0.863 14 K CB 1.173 33.674 32.500 0.002 0.000 1.107 14 K HN -0.128 nan 8.250 nan 0.000 0.436 15 P HA -0.031 nan 4.420 nan 0.000 0.269 15 P C -1.107 176.257 177.300 0.107 0.000 1.217 15 P CA -0.129 63.010 63.100 0.064 0.000 0.783 15 P CB 0.426 32.164 31.700 0.064 0.000 0.898 16 A N 2.007 124.894 122.820 0.113 0.000 2.477 16 A HA 0.171 4.491 4.320 -0.000 0.000 0.246 16 A C -0.857 176.867 177.584 0.233 0.000 1.078 16 A CA 0.358 52.479 52.037 0.139 0.000 0.770 16 A CB -0.679 18.379 19.000 0.096 0.000 1.011 16 A HN 0.552 nan 8.150 nan 0.000 0.494 17 Y N 2.866 123.208 120.300 0.071 0.000 2.705 17 Y HA 0.387 4.937 4.550 -0.000 0.000 0.355 17 Y C 0.998 176.950 175.900 0.087 0.000 1.039 17 Y CA -0.186 57.966 58.100 0.087 0.000 1.233 17 Y CB 1.162 39.676 38.460 0.090 0.000 1.103 17 Y HN 0.748 nan 8.280 nan 0.000 0.624 18 T N -1.018 113.516 114.554 -0.032 0.000 3.009 18 T HA 0.251 4.601 4.350 -0.000 0.000 0.267 18 T C 0.381 175.029 174.700 -0.087 0.000 0.942 18 T CA -0.317 61.745 62.100 -0.062 0.000 0.883 18 T CB 0.062 68.939 68.868 0.015 0.000 1.192 18 T HN 0.208 nan 8.240 nan 0.000 0.524 19 R N 2.943 123.410 120.500 -0.054 0.000 2.540 19 R HA 0.243 4.583 4.340 -0.000 0.000 0.317 19 R C 1.046 177.311 176.300 -0.059 0.000 1.233 19 R CA -0.125 55.985 56.100 0.017 0.000 1.003 19 R CB -0.482 29.974 30.300 0.260 0.000 1.034 19 R HN 0.509 nan 8.270 nan 0.000 0.483 20 R N 1.612 122.049 120.500 -0.105 0.000 2.293 20 R HA -0.117 4.223 4.340 -0.000 0.000 0.219 20 R C 1.180 177.378 176.300 -0.170 0.000 1.091 20 R CA 0.934 56.962 56.100 -0.120 0.000 1.004 20 R CB 0.235 30.480 30.300 -0.091 0.000 0.865 20 R HN 0.575 nan 8.270 nan 0.000 0.469 21 E N -0.187 119.828 120.200 -0.308 0.000 2.482 21 E HA -0.153 4.197 4.350 -0.000 0.000 0.196 21 E C 0.412 176.637 176.600 -0.626 0.000 1.047 21 E CA 0.956 57.053 56.400 -0.505 0.000 0.869 21 E CB 0.014 29.295 29.700 -0.697 0.000 0.836 21 E HN 0.538 nan 8.360 nan 0.000 0.520 22 Y N 0.119 120.397 120.300 -0.037 0.000 2.563 22 Y HA 0.408 4.958 4.550 -0.000 0.000 0.250 22 Y C 0.771 176.664 175.900 -0.011 0.000 1.126 22 Y CA -0.513 57.577 58.100 -0.016 0.000 1.231 22 Y CB 1.021 39.480 38.460 -0.002 0.000 1.288 22 Y HN -0.142 nan 8.280 nan 0.000 0.537 23 I N 1.250 121.845 120.570 0.043 0.000 2.465 23 I HA 0.413 4.583 4.170 -0.000 0.000 0.291 23 I C -0.227 175.889 176.117 -0.000 0.000 1.014 23 I CA -0.724 60.583 61.300 0.011 0.000 1.093 23 I CB 2.080 39.984 38.000 -0.159 0.000 1.267 23 I HN -0.020 nan 8.210 nan 0.000 0.431 24 T N 0.702 115.278 114.554 0.037 0.000 2.916 24 T HA 0.677 5.027 4.350 -0.000 0.000 0.292 24 T C 0.511 175.228 174.700 0.030 0.000 1.055 24 T CA -0.157 61.955 62.100 0.021 0.000 1.009 24 T CB 1.857 70.741 68.868 0.026 0.000 1.118 24 T HN 1.112 nan 8.240 nan 0.000 0.497 25 G N 1.354 110.163 108.800 0.015 0.000 2.225 25 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.264 25 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.264 25 G C -0.044 174.861 174.900 0.009 0.000 1.060 25 G CA -0.002 45.108 45.100 0.017 0.000 0.833 25 G HN 1.006 nan 8.290 nan 0.000 0.498 26 I N 1.196 121.761 120.570 -0.008 0.000 2.396 26 I HA 0.231 4.401 4.170 -0.000 0.000 0.289 26 I C -1.310 174.784 176.117 -0.038 0.000 1.056 26 I CA -1.937 59.346 61.300 -0.028 0.000 1.365 26 I CB 0.737 38.709 38.000 -0.046 0.000 1.407 26 I HN -0.058 nan 8.210 nan 0.000 0.509 27 P HA 0.059 nan 4.420 nan 0.000 0.267 27 P C 0.292 177.554 177.300 -0.065 0.000 1.200 27 P CA -0.164 62.910 63.100 -0.042 0.000 0.772 27 P CB 0.458 32.133 31.700 -0.041 0.000 0.855 28 G N 1.162 109.955 108.800 -0.013 0.000 2.594 28 G HA2 0.267 4.227 3.960 -0.000 0.000 0.243 28 G HA3 0.267 4.227 3.960 -0.000 0.000 0.243 28 G C -0.141 174.772 174.900 0.021 0.000 1.229 28 G CA -0.315 44.786 45.100 0.002 0.000 0.843 28 G HN 0.517 nan 8.290 nan 0.000 0.578 29 S N -0.448 115.277 115.700 0.043 0.000 2.528 29 S HA 0.167 4.637 4.470 -0.000 0.000 0.277 29 S C 1.285 176.024 174.600 0.231 0.000 1.297 29 S CA -0.527 57.765 58.200 0.154 0.000 1.052 29 S CB 0.718 63.977 63.200 0.098 0.000 0.917 29 S HN 0.539 nan 8.310 nan 0.000 0.492 30 K N 3.688 124.304 120.400 0.360 0.000 2.486 30 K HA 0.185 4.505 4.320 -0.000 0.000 0.194 30 K C 0.055 176.674 176.600 0.032 0.000 1.033 30 K CA 0.325 56.664 56.287 0.087 0.000 1.004 30 K CB -0.121 32.318 32.500 -0.100 0.000 0.798 30 K HN 0.653 nan 8.250 nan 0.000 0.495 31 I N 1.765 122.365 120.570 0.051 0.000 2.578 31 I HA -0.097 4.072 4.170 -0.000 0.000 0.286 31 I C 1.493 177.616 176.117 0.010 0.000 1.126 31 I CA -0.376 60.911 61.300 -0.022 0.000 1.380 31 I CB 0.982 38.926 38.000 -0.094 0.000 1.408 31 I HN 0.139 nan 8.210 nan 0.000 0.532 32 A N 6.511 129.328 122.820 -0.004 0.000 1.858 32 A HA -0.104 4.216 4.320 -0.000 0.000 0.216 32 A C 0.778 178.391 177.584 0.048 0.000 1.190 32 A CA 1.340 53.392 52.037 0.023 0.000 0.617 32 A CB -0.079 18.930 19.000 0.015 0.000 0.827 32 A HN 0.822 nan 8.150 nan 0.000 0.443 33 Q N -4.141 115.673 119.800 0.024 0.000 2.462 33 Q HA 0.594 4.934 4.340 -0.000 0.000 0.285 33 Q C -0.624 175.379 176.000 0.005 0.000 1.035 33 Q CA -0.587 55.263 55.803 0.077 0.000 0.799 33 Q CB 1.254 30.037 28.738 0.076 0.000 1.452 33 Q HN 0.384 nan 8.270 nan 0.000 0.404 34 H N -0.582 118.492 119.070 0.008 0.000 2.681 34 H HA 0.290 4.846 4.556 -0.000 0.000 0.268 34 H C -0.557 174.809 175.328 0.064 0.000 0.967 34 H CA 0.298 56.329 56.048 -0.028 0.000 1.233 34 H CB 0.952 30.653 29.762 -0.102 0.000 1.445 34 H HN 0.180 nan 8.280 nan 0.000 0.494 35 K N 1.170 121.685 120.400 0.193 0.000 2.358 35 K HA 0.469 4.789 4.320 -0.000 0.000 0.260 35 K C -0.945 175.728 176.600 0.120 0.000 0.956 35 K CA -0.260 56.123 56.287 0.160 0.000 0.834 35 K CB 2.407 34.994 32.500 0.145 0.000 1.102 35 K HN 0.017 nan 8.250 nan 0.000 0.431 36 M N 0.507 120.185 119.600 0.131 0.000 2.796 36 M HA 0.524 5.004 4.480 -0.000 0.000 0.303 36 M C 0.680 177.001 176.300 0.035 0.000 1.240 36 M CA -0.324 55.041 55.300 0.108 0.000 0.831 36 M CB 2.010 34.713 32.600 0.171 0.000 1.750 36 M HN 0.857 nan 8.290 nan 0.000 0.484 37 G N 0.976 109.715 108.800 -0.101 0.000 2.509 37 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.256 37 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.256 37 G C -0.620 174.100 174.900 -0.300 0.000 1.152 37 G CA -0.542 44.231 45.100 -0.544 0.000 0.951 37 G HN 0.685 nan 8.290 nan 0.000 0.559 38 R N 1.542 121.886 120.500 -0.260 0.000 2.522 38 R HA 0.301 4.641 4.340 -0.000 0.000 0.290 38 R C 1.511 177.792 176.300 -0.031 0.000 1.216 38 R CA 0.231 56.270 56.100 -0.102 0.000 1.250 38 R CB 0.637 30.906 30.300 -0.051 0.000 1.143 38 R HN 0.705 nan 8.270 nan 0.000 0.553 39 K N 0.706 121.095 120.400 -0.019 0.000 2.439 39 K HA -0.125 4.195 4.320 -0.000 0.000 0.197 39 K C 0.995 177.603 176.600 0.013 0.000 1.041 39 K CA 0.983 57.276 56.287 0.010 0.000 0.970 39 K CB 0.282 32.796 32.500 0.024 0.000 0.773 39 K HN 0.408 nan 8.250 nan 0.000 0.479 40 Q N 0.929 120.733 119.800 0.007 0.000 2.378 40 Q HA 0.032 4.372 4.340 -0.000 0.000 0.205 40 Q C 0.403 176.410 176.000 0.012 0.000 0.954 40 Q CA 0.588 56.396 55.803 0.007 0.000 0.901 40 Q CB 0.228 28.966 28.738 0.000 0.000 0.981 40 Q HN 0.266 nan 8.270 nan 0.000 0.483 41 K N 0.808 121.226 120.400 0.029 0.000 2.090 41 K HA 0.100 4.420 4.320 -0.000 0.000 0.249 41 K C -0.751 175.885 176.600 0.059 0.000 0.995 41 K CA -0.516 55.801 56.287 0.050 0.000 0.914 41 K CB 0.937 33.498 32.500 0.102 0.000 1.057 41 K HN -0.158 nan 8.250 nan 0.000 0.462 42 D N 0.744 121.177 120.400 0.054 0.000 2.229 42 D HA 0.172 4.812 4.640 -0.000 0.000 0.249 42 D C 0.387 176.707 176.300 0.033 0.000 1.027 42 D CA -0.176 53.832 54.000 0.013 0.000 0.923 42 D CB 1.835 42.631 40.800 -0.007 0.000 1.174 42 D HN 0.653 nan 8.370 nan 0.000 0.443 43 A N 1.319 124.019 122.820 -0.200 0.000 2.172 43 A HA -0.125 4.195 4.320 -0.000 0.000 0.216 43 A C 1.298 178.811 177.584 -0.118 0.000 1.154 43 A CA 1.060 52.762 52.037 -0.559 0.000 0.701 43 A CB -0.037 18.224 19.000 -1.231 0.000 0.789 43 A HN 0.426 nan 8.150 nan 0.000 0.465 44 D N 0.307 120.700 120.400 -0.013 0.000 2.289 44 D HA -0.066 4.574 4.640 -0.000 0.000 0.207 44 D C 0.315 176.655 176.300 0.067 0.000 0.966 44 D CA 0.618 54.646 54.000 0.045 0.000 0.868 44 D CB -0.237 40.573 40.800 0.017 0.000 0.943 44 D HN 0.373 nan 8.370 nan 0.000 0.514 45 D N -0.025 120.404 120.400 0.048 0.000 2.371 45 D HA -0.056 4.584 4.640 -0.000 0.000 0.234 45 D C -0.139 176.006 176.300 -0.259 0.000 1.049 45 D CA 0.414 54.346 54.000 -0.113 0.000 0.907 45 D CB -0.051 40.620 40.800 -0.215 0.000 0.891 45 D HN 0.295 nan 8.370 nan 0.000 0.531 46 Y N -0.634 119.691 120.300 0.042 0.000 2.429 46 Y HA 0.283 4.833 4.550 -0.000 0.000 0.342 46 Y C -1.472 174.487 175.900 0.098 0.000 1.004 46 Y CA -2.218 55.937 58.100 0.090 0.000 1.075 46 Y CB 1.611 40.169 38.460 0.164 0.000 1.214 46 Y HN -0.243 nan 8.280 nan 0.000 0.455 47 P HA -0.015 nan 4.420 nan 0.000 0.219 47 P C -0.483 176.914 177.300 0.161 0.000 1.154 47 P CA 0.827 64.016 63.100 0.148 0.000 0.826 47 P CB 0.523 32.283 31.700 0.099 0.000 0.795 48 V N 0.952 120.980 119.914 0.190 0.000 2.435 48 V HA 0.353 4.473 4.120 -0.000 0.000 0.290 48 V C -0.129 176.049 176.094 0.139 0.000 1.030 48 V CA -0.460 61.922 62.300 0.136 0.000 0.881 48 V CB 1.459 33.336 31.823 0.091 0.000 0.983 48 V HN -0.001 nan 8.190 nan 0.000 0.445 49 Q N 4.779 124.627 119.800 0.081 0.000 2.290 49 Q HA 0.627 4.967 4.340 -0.000 0.000 0.269 49 Q C -1.768 174.200 176.000 -0.054 0.000 1.016 49 Q CA -0.460 55.331 55.803 -0.020 0.000 0.754 49 Q CB 1.842 30.624 28.738 0.074 0.000 1.247 49 Q HN 0.772 nan 8.270 nan 0.000 0.451 50 I N 2.185 122.696 120.570 -0.098 0.000 2.436 50 I HA 0.402 4.572 4.170 -0.000 0.000 0.289 50 I C -0.495 175.747 176.117 0.209 0.000 1.010 50 I CA -0.576 60.746 61.300 0.037 0.000 1.098 50 I CB 2.302 40.306 38.000 0.005 0.000 1.266 50 I HN 0.463 nan 8.210 nan 0.000 0.434 51 S N 5.613 121.434 115.700 0.202 0.000 2.578 51 S HA 0.624 5.094 4.470 -0.000 0.000 0.301 51 S C -0.783 173.847 174.600 0.051 0.000 1.091 51 S CA -0.596 57.689 58.200 0.141 0.000 1.032 51 S CB 2.214 65.435 63.200 0.035 0.000 1.064 51 S HN 0.422 nan 8.310 nan 0.000 0.508 52 L N 2.940 124.005 121.223 -0.263 0.000 2.272 52 L HA 0.596 4.936 4.340 -0.000 0.000 0.289 52 L C -1.284 175.523 176.870 -0.105 0.000 1.032 52 L CA -0.129 54.537 54.840 -0.290 0.000 0.810 52 L CB 0.122 41.823 42.059 -0.597 0.000 1.205 52 L HN 0.590 nan 8.230 nan 0.000 0.422 53 I N 5.699 126.247 120.570 -0.037 0.000 2.354 53 I HA 0.301 4.471 4.170 -0.000 0.000 0.292 53 I C -0.323 175.780 176.117 -0.024 0.000 0.989 53 I CA -1.008 60.277 61.300 -0.025 0.000 1.188 53 I CB 1.839 39.835 38.000 -0.006 0.000 1.342 53 I HN 0.239 nan 8.210 nan 0.000 0.457 54 V N 6.765 126.662 119.914 -0.028 0.000 2.521 54 V HA 0.024 4.144 4.120 -0.000 0.000 0.286 54 V C 1.167 177.246 176.094 -0.024 0.000 1.034 54 V CA 0.222 62.507 62.300 -0.026 0.000 1.045 54 V CB 0.868 32.676 31.823 -0.024 0.000 0.974 54 V HN 0.789 nan 8.190 nan 0.000 0.480 55 E N 3.279 123.460 120.200 -0.033 0.000 2.479 55 E HA 0.132 4.482 4.350 -0.000 0.000 0.193 55 E C -0.008 176.578 176.600 -0.023 0.000 1.049 55 E CA 0.207 56.589 56.400 -0.030 0.000 0.870 55 E CB 0.506 30.179 29.700 -0.045 0.000 0.944 55 E HN 0.745 nan 8.360 nan 0.000 0.492 56 E N 0.112 120.301 120.200 -0.019 0.000 2.383 56 E HA 0.235 4.585 4.350 -0.000 0.000 0.275 56 E C -1.115 175.482 176.600 -0.005 0.000 0.918 56 E CA -0.500 55.892 56.400 -0.012 0.000 0.764 56 E CB 2.106 31.798 29.700 -0.013 0.000 1.252 56 E HN -0.176 nan 8.360 nan 0.000 0.449 57 T N 1.743 116.297 114.554 0.000 0.000 2.779 57 T HA 0.376 4.726 4.350 -0.000 0.000 0.296 57 T C 0.029 174.736 174.700 0.011 0.000 0.938 57 T CA -0.314 61.790 62.100 0.007 0.000 1.119 57 T CB 0.118 68.991 68.868 0.010 0.000 0.891 57 T HN 0.354 nan 8.240 nan 0.000 0.526 58 V N 1.501 121.424 119.914 0.015 0.000 3.130 58 V HA 0.639 4.759 4.120 -0.000 0.000 0.308 58 V C -1.637 174.477 176.094 0.033 0.000 1.413 58 V CA -1.317 60.997 62.300 0.023 0.000 1.053 58 V CB 2.156 33.990 31.823 0.019 0.000 1.075 58 V HN 0.628 nan 8.190 nan 0.000 0.465 59 Q N 0.947 120.774 119.800 0.045 0.000 2.325 59 Q HA 0.698 5.038 4.340 -0.000 0.000 0.270 59 Q C -1.632 174.401 176.000 0.055 0.000 1.020 59 Q CA -0.492 55.346 55.803 0.058 0.000 0.785 59 Q CB 2.523 31.313 28.738 0.086 0.000 1.259 59 Q HN 0.665 nan 8.270 nan 0.000 0.452 60 L N 3.075 124.322 121.223 0.039 0.000 2.298 60 L HA 0.512 4.852 4.340 -0.000 0.000 0.284 60 L C 0.150 177.042 176.870 0.038 0.000 1.013 60 L CA -0.767 54.092 54.840 0.030 0.000 0.824 60 L CB 1.039 43.099 42.059 0.001 0.000 1.221 60 L HN 0.363 nan 8.230 nan 0.000 0.418 61 R N 2.032 122.563 120.500 0.051 0.000 2.590 61 R HA 0.027 4.367 4.340 -0.000 0.000 0.274 61 R C 1.315 177.675 176.300 0.099 0.000 1.061 61 R CA -0.479 55.668 56.100 0.079 0.000 1.081 61 R CB 0.551 30.882 30.300 0.052 0.000 0.984 61 R HN 0.657 nan 8.270 nan 0.000 0.448 62 H N 2.097 121.133 119.070 -0.057 0.000 2.492 62 H HA -0.115 4.441 4.556 -0.000 0.000 0.296 62 H C 1.550 176.850 175.328 -0.047 0.000 1.095 62 H CA 1.695 57.709 56.048 -0.056 0.000 1.281 62 H CB -0.528 29.204 29.762 -0.049 0.000 1.374 62 H HN 0.800 nan 8.280 nan 0.000 0.545 63 G N 0.103 108.644 108.800 -0.432 0.000 2.408 63 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.217 63 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.217 63 G C 1.866 176.676 174.900 -0.151 0.000 1.150 63 G CA 0.890 45.771 45.100 -0.366 0.000 0.776 63 G HN 0.510 nan 8.290 nan 0.000 0.542 64 S N 0.278 115.931 115.700 -0.078 0.000 2.362 64 S HA 0.047 4.517 4.470 -0.000 0.000 0.221 64 S C 2.301 176.896 174.600 -0.009 0.000 1.032 64 S CA 0.303 58.488 58.200 -0.026 0.000 0.973 64 S CB -0.148 63.054 63.200 0.003 0.000 0.849 64 S HN 0.130 nan 8.310 nan 0.000 0.465 65 L N 1.770 122.979 121.223 -0.024 0.000 2.013 65 L HA -0.138 4.202 4.340 -0.000 0.000 0.212 65 L C 2.613 179.481 176.870 -0.003 0.000 1.073 65 L CA 1.888 56.708 54.840 -0.033 0.000 0.753 65 L CB -1.635 40.358 42.059 -0.109 0.000 0.890 65 L HN 0.327 nan 8.230 nan 0.000 0.432 66 E N 0.126 120.297 120.200 -0.048 0.000 2.051 66 E HA -0.154 4.196 4.350 -0.000 0.000 0.192 66 E C 2.178 178.764 176.600 -0.022 0.000 0.991 66 E CA 1.601 57.974 56.400 -0.046 0.000 0.799 66 E CB -0.127 29.526 29.700 -0.079 0.000 0.748 66 E HN 0.340 nan 8.360 nan 0.000 0.449 67 A N 0.282 123.084 122.820 -0.030 0.000 1.877 67 A HA -0.186 4.134 4.320 -0.000 0.000 0.216 67 A C 2.445 180.025 177.584 -0.008 0.000 1.186 67 A CA 2.549 54.572 52.037 -0.023 0.000 0.620 67 A CB -1.059 17.925 19.000 -0.027 0.000 0.822 67 A HN 0.447 nan 8.150 nan 0.000 0.443 68 S N -0.584 115.132 115.700 0.026 0.000 2.371 68 S HA -0.149 4.321 4.470 -0.000 0.000 0.224 68 S C 2.112 176.703 174.600 -0.015 0.000 1.029 68 S CA 1.081 59.298 58.200 0.029 0.000 0.978 68 S CB -0.504 62.770 63.200 0.122 0.000 0.833 68 S HN 0.548 nan 8.310 nan 0.000 0.466 69 R N 0.537 121.112 120.500 0.125 0.000 2.081 69 R HA -0.038 4.302 4.340 -0.000 0.000 0.235 69 R C 2.331 178.608 176.300 -0.038 0.000 1.131 69 R CA 1.491 57.645 56.100 0.091 0.000 0.960 69 R CB -0.762 29.690 30.300 0.253 0.000 0.856 69 R HN 0.484 nan 8.270 nan 0.000 0.436 70 L N 1.092 122.306 121.223 -0.014 0.000 1.970 70 L HA -0.188 4.152 4.340 -0.000 0.000 0.212 70 L C 2.448 179.293 176.870 -0.041 0.000 1.071 70 L CA 2.545 57.371 54.840 -0.022 0.000 0.751 70 L CB -0.860 41.187 42.059 -0.019 0.000 0.889 70 L HN 0.309 nan 8.230 nan 0.000 0.432 71 S N -0.947 114.721 115.700 -0.054 0.000 2.465 71 S HA -0.115 4.355 4.470 -0.000 0.000 0.241 71 S C 1.871 176.419 174.600 -0.085 0.000 1.000 71 S CA 0.886 59.047 58.200 -0.064 0.000 0.964 71 S CB -0.696 62.460 63.200 -0.073 0.000 0.763 71 S HN 0.517 nan 8.310 nan 0.000 0.512 72 A N 2.403 125.147 122.820 -0.127 0.000 1.862 72 A HA 0.113 4.433 4.320 -0.000 0.000 0.211 72 A C 2.200 179.722 177.584 -0.102 0.000 1.220 72 A CA 0.929 52.876 52.037 -0.150 0.000 0.616 72 A CB -1.019 17.807 19.000 -0.291 0.000 0.878 72 A HN 0.622 nan 8.150 nan 0.000 0.453 73 N N -0.594 118.053 118.700 -0.089 0.000 2.223 73 N HA -0.162 4.578 4.740 -0.000 0.000 0.185 73 N C 2.005 177.502 175.510 -0.023 0.000 1.016 73 N CA 0.827 53.854 53.050 -0.038 0.000 0.863 73 N CB -0.134 38.372 38.487 0.032 0.000 0.983 73 N HN 0.420 nan 8.380 nan 0.000 0.429 74 R N -0.355 120.136 120.500 -0.015 0.000 2.120 74 R HA -0.182 4.158 4.340 -0.000 0.000 0.234 74 R C 1.984 178.284 176.300 -0.000 0.000 1.123 74 R CA 1.398 57.496 56.100 -0.004 0.000 0.975 74 R CB -0.206 30.092 30.300 -0.003 0.000 0.866 74 R HN 0.381 nan 8.270 nan 0.000 0.446 75 H N 0.064 119.066 119.070 -0.114 0.000 2.372 75 H HA 0.049 4.605 4.556 -0.000 0.000 0.301 75 H C 1.930 177.150 175.328 -0.180 0.000 1.065 75 H CA 1.351 57.319 56.048 -0.132 0.000 1.364 75 H CB -0.087 29.590 29.762 -0.141 0.000 1.406 75 H HN 0.076 nan 8.280 nan 0.000 0.521 76 L N -0.140 120.931 121.223 -0.253 0.000 2.017 76 L HA -0.175 4.165 4.340 -0.000 0.000 0.208 76 L C 2.409 179.100 176.870 -0.298 0.000 1.073 76 L CA 1.411 55.980 54.840 -0.452 0.000 0.745 76 L CB -0.455 41.154 42.059 -0.749 0.000 0.894 76 L HN 0.339 nan 8.230 nan 0.000 0.432 77 I N 0.078 120.579 120.570 -0.115 0.000 2.208 77 I HA -0.352 3.818 4.170 -0.000 0.000 0.245 77 I C 2.671 178.731 176.117 -0.094 0.000 1.097 77 I CA 1.547 62.838 61.300 -0.015 0.000 1.363 77 I CB -0.295 37.716 38.000 0.018 0.000 1.051 77 I HN 0.280 nan 8.210 nan 0.000 0.413 78 K N 0.457 120.762 120.400 -0.159 0.000 2.288 78 K HA -0.136 4.184 4.320 -0.000 0.000 0.201 78 K C 1.650 178.092 176.600 -0.264 0.000 1.048 78 K CA 1.096 57.278 56.287 -0.175 0.000 0.956 78 K CB 0.261 32.674 32.500 -0.145 0.000 0.746 78 K HN 0.242 nan 8.250 nan 0.000 0.461 79 E N -0.214 119.734 120.200 -0.419 0.000 2.413 79 E HA 0.070 4.420 4.350 -0.000 0.000 0.203 79 E C 1.244 177.572 176.600 -0.454 0.000 0.957 79 E CA 0.315 56.384 56.400 -0.552 0.000 0.950 79 E CB 0.698 29.815 29.700 -0.972 0.000 0.957 79 E HN 0.301 nan 8.360 nan 0.000 0.497 80 L N -0.276 120.772 121.223 -0.291 0.000 2.858 80 L HA 0.350 4.690 4.340 -0.000 0.000 0.251 80 L C 0.651 177.515 176.870 -0.011 0.000 1.149 80 L CA 0.023 54.792 54.840 -0.119 0.000 0.955 80 L CB 0.587 42.638 42.059 -0.013 0.000 1.289 80 L HN 0.013 nan 8.230 nan 0.000 0.542 81 G N 1.084 109.860 108.800 -0.040 0.000 2.716 81 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.686 81 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.686 81 G C 0.237 175.159 174.900 0.038 0.000 1.337 81 G CA -0.404 44.692 45.100 -0.007 0.000 0.829 81 G HN 0.362 nan 8.290 nan 0.000 0.599 82 E N 0.363 120.574 120.200 0.019 0.000 2.448 82 E HA -0.080 4.270 4.350 -0.000 0.000 0.203 82 E C 1.192 177.800 176.600 0.013 0.000 1.046 82 E CA 1.450 57.864 56.400 0.025 0.000 0.871 82 E CB 0.077 29.781 29.700 0.008 0.000 0.790 82 E HN 0.659 nan 8.360 nan 0.000 0.545 83 E N -0.315 119.890 120.200 0.008 0.000 3.254 83 E HA 0.142 4.492 4.350 -0.000 0.000 0.184 83 E C 0.116 176.703 176.600 -0.021 0.000 0.967 83 E CA -0.418 55.964 56.400 -0.030 0.000 1.311 83 E CB 1.103 30.789 29.700 -0.024 0.000 1.071 83 E HN 0.118 nan 8.360 nan 0.000 0.456 84 G N 0.919 109.747 108.800 0.047 0.000 2.690 84 G HA2 -0.074 3.886 3.960 -0.000 0.000 0.239 84 G HA3 -0.074 3.886 3.960 -0.000 0.000 0.239 84 G C -0.121 174.820 174.900 0.070 0.000 1.233 84 G CA -0.182 44.992 45.100 0.124 0.000 0.847 84 G HN 0.102 nan 8.290 nan 0.000 0.588 85 D N 0.024 120.518 120.400 0.157 0.000 2.558 85 D HA 0.388 5.028 4.640 -0.000 0.000 0.221 85 D C -0.501 176.049 176.300 0.417 0.000 1.143 85 D CA -0.077 54.039 54.000 0.194 0.000 1.010 85 D CB -0.522 40.367 40.800 0.147 0.000 1.068 85 D HN 0.400 nan 8.370 nan 0.000 0.511 86 Y N -0.861 119.574 120.300 0.225 0.000 2.689 86 Y HA 0.498 5.048 4.550 -0.000 0.000 0.333 86 Y C -1.909 173.968 175.900 -0.037 0.000 1.208 86 Y CA -1.471 56.658 58.100 0.048 0.000 1.055 86 Y CB 0.922 39.378 38.460 -0.007 0.000 1.304 86 Y HN 0.031 nan 8.280 nan 0.000 0.455 87 K N 2.961 123.361 120.400 0.001 0.000 2.588 87 K HA 0.578 4.898 4.320 -0.000 0.000 0.250 87 K C -2.017 174.760 176.600 0.294 0.000 0.972 87 K CA -0.838 55.482 56.287 0.054 0.000 0.821 87 K CB 2.411 34.884 32.500 -0.046 0.000 1.249 87 K HN 0.988 nan 8.250 nan 0.000 0.442 88 M N 2.280 122.081 119.600 0.336 0.000 2.508 88 M HA 0.422 4.902 4.480 -0.000 0.000 0.327 88 M C -1.382 175.098 176.300 0.301 0.000 1.160 88 M CA -0.070 55.414 55.300 0.307 0.000 0.980 88 M CB 2.483 35.244 32.600 0.268 0.000 1.693 88 M HN 0.787 nan 8.290 nan 0.000 0.452 89 T N 4.464 119.211 114.554 0.322 0.000 2.886 89 T HA 0.492 4.842 4.350 -0.000 0.000 0.292 89 T C -1.406 173.449 174.700 0.258 0.000 1.012 89 T CA -0.590 61.681 62.100 0.283 0.000 0.982 89 T CB 1.545 70.583 68.868 0.283 0.000 1.018 89 T HN 0.610 nan 8.240 nan 0.000 0.451 90 L N 4.748 126.052 121.223 0.135 0.000 2.272 90 L HA 0.434 4.774 4.340 -0.000 0.000 0.284 90 L C 1.454 178.290 176.870 -0.058 0.000 1.045 90 L CA -0.379 54.350 54.840 -0.185 0.000 0.842 90 L CB 0.338 42.173 42.059 -0.374 0.000 1.224 90 L HN 0.604 nan 8.230 nan 0.000 0.430 91 R N 1.912 122.381 120.500 -0.052 0.000 2.236 91 R HA 0.131 4.471 4.340 -0.000 0.000 0.208 91 R C -0.133 176.252 176.300 0.141 0.000 1.036 91 R CA 0.136 56.292 56.100 0.094 0.000 1.001 91 R CB -0.233 30.119 30.300 0.086 0.000 0.896 91 R HN 0.352 nan 8.270 nan 0.000 0.464 92 K N 1.304 121.690 120.400 -0.022 0.000 2.110 92 K HA 0.348 4.668 4.320 -0.000 0.000 0.263 92 K C -0.820 175.771 176.600 -0.015 0.000 0.975 92 K CA -0.601 55.721 56.287 0.057 0.000 0.895 92 K CB 0.915 33.389 32.500 -0.043 0.000 1.060 92 K HN -0.132 nan 8.250 nan 0.000 0.448 93 F N 2.070 122.007 119.950 -0.023 0.000 2.532 93 F HA 0.304 4.831 4.527 -0.000 0.000 0.321 93 F C -1.719 173.893 175.800 -0.312 0.000 1.089 93 F CA -2.362 55.540 58.000 -0.164 0.000 0.926 93 F CB 1.770 40.525 39.000 -0.409 0.000 1.168 93 F HN 0.297 nan 8.300 nan 0.000 0.459 94 P HA 0.086 nan 4.420 nan 0.000 0.244 94 P C 0.161 177.383 177.300 -0.128 0.000 1.769 94 P CA 0.216 63.266 63.100 -0.085 0.000 1.102 94 P CB -0.100 31.577 31.700 -0.039 0.000 1.937 95 H N 0.100 119.215 119.070 0.075 0.000 2.436 95 H HA -0.011 4.545 4.556 -0.000 0.000 0.294 95 H C 0.939 176.278 175.328 0.019 0.000 1.048 95 H CA 0.691 56.761 56.048 0.037 0.000 1.353 95 H CB 0.105 29.887 29.762 0.033 0.000 1.414 95 H HN 0.362 nan 8.280 nan 0.000 0.536 96 Q N 1.970 121.857 119.800 0.144 0.000 2.281 96 Q HA 0.157 4.497 4.340 -0.000 0.000 0.267 96 Q C -0.761 175.291 176.000 0.085 0.000 1.053 96 Q CA -0.093 55.783 55.803 0.122 0.000 0.905 96 Q CB 0.483 29.295 28.738 0.123 0.000 1.195 96 Q HN -0.043 nan 8.270 nan 0.000 0.398 97 V N 6.127 126.107 119.914 0.111 0.000 2.649 97 V HA 0.277 4.397 4.120 -0.000 0.000 0.292 97 V C 0.149 176.364 176.094 0.202 0.000 1.055 97 V CA -0.431 61.930 62.300 0.103 0.000 1.023 97 V CB 0.858 32.698 31.823 0.028 0.000 0.992 97 V HN 0.717 nan 8.190 nan 0.000 0.480 98 L N 5.602 126.868 121.223 0.070 0.000 2.329 98 L HA 0.657 4.997 4.340 -0.000 0.000 0.279 98 L C 0.140 177.037 176.870 0.044 0.000 1.014 98 L CA -0.639 54.221 54.840 0.034 0.000 0.814 98 L CB 1.648 43.562 42.059 -0.242 0.000 1.257 98 L HN 0.619 nan 8.230 nan 0.000 0.424 99 R N 1.430 121.974 120.500 0.075 0.000 2.797 99 R HA 0.724 5.064 4.340 -0.000 0.000 0.251 99 R C -0.957 175.400 176.300 0.096 0.000 1.107 99 R CA -0.932 55.168 56.100 -0.000 0.000 1.084 99 R CB 1.924 32.081 30.300 -0.239 0.000 1.205 99 R HN 0.569 nan 8.270 nan 0.000 0.515 100 E N 0.814 121.027 120.200 0.021 0.000 2.397 100 E HA 0.065 4.415 4.350 -0.000 0.000 0.293 100 E C -1.648 174.949 176.600 -0.006 0.000 0.930 100 E CA -0.548 55.880 56.400 0.047 0.000 0.793 100 E CB 1.322 31.091 29.700 0.115 0.000 1.259 100 E HN 0.483 nan 8.360 nan 0.000 0.406 101 N N 4.481 123.166 118.700 -0.024 0.000 2.807 101 N HA 0.084 4.824 4.740 -0.000 0.000 0.259 101 N C -0.808 174.703 175.510 0.002 0.000 1.149 101 N CA -0.112 52.927 53.050 -0.017 0.000 1.042 101 N CB 0.229 38.699 38.487 -0.027 0.000 1.367 101 N HN 0.422 nan 8.380 nan 0.000 0.516 115 G N 1.555 110.361 108.800 0.011 0.000 2.861 115 G HA2 0.137 4.097 3.960 -0.000 0.000 0.160 115 G HA3 0.137 4.097 3.960 -0.000 0.000 0.160 115 G C 0.575 175.479 174.900 0.008 0.000 1.570 115 G CA 0.011 45.115 45.100 0.007 0.000 0.925 115 G HN 0.392 nan 8.290 nan 0.000 0.754 116 M N 1.291 120.895 119.600 0.008 0.000 2.371 116 M HA 0.368 4.848 4.480 -0.000 0.000 0.246 116 M C 0.978 177.288 176.300 0.017 0.000 1.103 116 M CA -0.264 55.042 55.300 0.009 0.000 1.010 116 M CB -0.068 32.534 32.600 0.004 0.000 1.457 116 M HN 0.303 nan 8.290 nan 0.000 0.486 117 R N 1.245 121.755 120.500 0.017 0.000 2.442 117 R HA 0.376 4.716 4.340 -0.000 0.000 0.291 117 R C 0.342 176.660 176.300 0.031 0.000 1.069 117 R CA 0.737 56.849 56.100 0.021 0.000 1.022 117 R CB 0.428 30.738 30.300 0.016 0.000 0.976 117 R HN 0.272 nan 8.270 nan 0.000 0.443 118 A N 3.055 125.898 122.820 0.038 0.000 2.415 118 A HA -0.228 4.092 4.320 -0.000 0.000 0.292 118 A C 0.940 178.569 177.584 0.075 0.000 1.452 118 A CA 0.994 53.064 52.037 0.056 0.000 0.750 118 A CB -1.720 17.308 19.000 0.047 0.000 1.099 118 A HN 1.018 nan 8.150 nan 0.000 0.391 119 A N -0.055 122.812 122.820 0.077 0.000 2.218 119 A HA 0.429 4.749 4.320 -0.000 0.000 0.209 119 A C 0.557 178.192 177.584 0.086 0.000 1.168 119 A CA 0.406 52.482 52.037 0.064 0.000 0.804 119 A CB -0.127 18.893 19.000 0.033 0.000 0.834 119 A HN 1.581 nan 8.150 nan 0.000 0.482 120 F N 2.006 121.950 119.950 -0.010 0.000 2.539 120 F HA 0.343 4.870 4.527 -0.000 0.000 0.393 120 F C 1.250 177.050 175.800 0.001 0.000 1.032 120 F CA -0.059 57.931 58.000 -0.017 0.000 1.120 120 F CB -0.050 38.942 39.000 -0.014 0.000 1.014 120 F HN 0.189 nan 8.300 nan 0.000 0.546 121 G N 6.064 114.653 108.800 -0.351 0.000 2.664 121 G HA2 0.158 4.118 3.960 -0.000 0.000 0.242 121 G HA3 0.158 4.118 3.960 -0.000 0.000 0.242 121 G C -0.665 174.160 174.900 -0.124 0.000 1.225 121 G CA -0.763 44.217 45.100 -0.200 0.000 0.849 121 G HN 0.863 nan 8.290 nan 0.000 0.581 122 K N -0.447 119.943 120.400 -0.017 0.000 2.087 122 K HA 0.500 4.820 4.320 -0.000 0.000 0.255 122 K C -0.326 176.294 176.600 0.033 0.000 0.988 122 K CA -0.869 55.443 56.287 0.041 0.000 0.915 122 K CB 1.472 34.003 32.500 0.051 0.000 1.043 122 K HN 0.279 nan 8.250 nan 0.000 0.457 123 I N 2.799 123.409 120.570 0.068 0.000 2.517 123 I HA -0.079 4.091 4.170 -0.000 0.000 0.285 123 I C 0.934 177.066 176.117 0.025 0.000 1.106 123 I CA -0.201 61.136 61.300 0.061 0.000 1.402 123 I CB 1.092 39.140 38.000 0.079 0.000 1.399 123 I HN 0.662 nan 8.210 nan 0.000 0.535 124 V N 2.431 122.343 119.914 -0.003 0.000 3.548 124 V HA 0.702 4.822 4.120 -0.000 0.000 0.279 124 V C 0.571 176.622 176.094 -0.071 0.000 1.446 124 V CA 0.544 62.829 62.300 -0.025 0.000 1.023 124 V CB 0.019 31.833 31.823 -0.014 0.000 0.820 124 V HN 0.870 nan 8.190 nan 0.000 0.438 125 G N 0.348 109.078 108.800 -0.116 0.000 2.341 125 G HA2 0.559 4.519 3.960 -0.000 0.000 0.299 125 G HA3 0.559 4.519 3.960 -0.000 0.000 0.299 125 G C -0.790 173.978 174.900 -0.220 0.000 1.274 125 G CA 0.306 45.295 45.100 -0.186 0.000 0.853 125 G HN 0.908 nan 8.290 nan 0.000 0.493 126 T N -2.870 111.495 114.554 -0.315 0.000 2.864 126 T HA 0.975 5.325 4.350 -0.000 0.000 0.299 126 T C -0.424 174.214 174.700 -0.104 0.000 1.166 126 T CA 0.108 62.083 62.100 -0.209 0.000 1.007 126 T CB 1.755 70.469 68.868 -0.257 0.000 1.219 126 T HN 2.400 nan 8.240 nan 0.000 0.506 127 A N 0.364 123.166 122.820 -0.030 0.000 2.612 127 A HA 0.937 5.257 4.320 -0.000 0.000 0.293 127 A C -0.905 176.697 177.584 0.031 0.000 1.075 127 A CA -0.706 51.343 52.037 0.020 0.000 0.680 127 A CB 1.101 20.123 19.000 0.037 0.000 1.279 127 A HN 1.747 nan 8.150 nan 0.000 0.411 128 A N 0.879 123.717 122.820 0.030 0.000 2.304 128 A HA 0.714 5.034 4.320 -0.000 0.000 0.323 128 A C -0.069 177.545 177.584 0.050 0.000 1.195 128 A CA -0.563 51.498 52.037 0.039 0.000 0.826 128 A CB 0.497 19.500 19.000 0.005 0.000 1.184 128 A HN 0.692 nan 8.150 nan 0.000 0.496 129 R N 1.775 122.319 120.500 0.074 0.000 2.196 129 R HA 0.451 4.791 4.340 -0.000 0.000 0.340 129 R C -1.200 175.129 176.300 0.049 0.000 1.043 129 R CA -0.216 55.922 56.100 0.062 0.000 0.883 129 R CB 1.140 31.484 30.300 0.073 0.000 1.078 129 R HN 0.474 nan 8.270 nan 0.000 0.462 130 V N 4.340 124.271 119.914 0.028 0.000 2.417 130 V HA 0.178 4.298 4.120 -0.000 0.000 0.291 130 V C 0.009 176.111 176.094 0.013 0.000 1.024 130 V CA -0.968 61.340 62.300 0.014 0.000 0.861 130 V CB 1.733 33.550 31.823 -0.011 0.000 0.985 130 V HN 0.597 nan 8.190 nan 0.000 0.436 131 Q N 2.476 122.284 119.800 0.014 0.000 2.299 131 Q HA 0.565 4.905 4.340 -0.000 0.000 0.246 131 Q C 0.365 176.368 176.000 0.004 0.000 0.935 131 Q CA -0.303 55.507 55.803 0.012 0.000 0.887 131 Q CB 1.640 30.387 28.738 0.015 0.000 1.223 131 Q HN 0.893 nan 8.270 nan 0.000 0.439 132 A N 0.536 123.357 122.820 0.002 0.000 2.531 132 A HA 0.390 4.710 4.320 -0.000 0.000 0.236 132 A C 1.201 178.784 177.584 -0.002 0.000 1.062 132 A CA 0.936 52.971 52.037 -0.003 0.000 0.760 132 A CB -0.445 18.552 19.000 -0.004 0.000 0.995 132 A HN 1.024 nan 8.150 nan 0.000 0.501 133 G N 1.039 109.836 108.800 -0.005 0.000 2.176 133 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.253 133 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.253 133 G C 0.099 174.999 174.900 0.000 0.000 0.979 133 G CA 0.521 45.620 45.100 -0.001 0.000 0.641 133 G HN 0.876 nan 8.290 nan 0.000 0.530 134 E N 0.312 120.510 120.200 -0.003 0.000 2.314 134 E HA 0.417 4.767 4.350 -0.000 0.000 0.262 134 E C 0.187 176.778 176.600 -0.016 0.000 1.093 134 E CA -0.435 55.962 56.400 -0.004 0.000 0.908 134 E CB 0.445 30.144 29.700 -0.002 0.000 1.091 134 E HN 0.525 nan 8.360 nan 0.000 0.425 135 Q N 1.550 121.341 119.800 -0.015 0.000 2.331 135 Q HA 0.149 4.489 4.340 -0.000 0.000 0.257 135 Q C 0.253 176.207 176.000 -0.076 0.000 0.957 135 Q CA -0.244 55.540 55.803 -0.032 0.000 0.923 135 Q CB 1.464 30.201 28.738 -0.002 0.000 1.212 135 Q HN 0.376 nan 8.270 nan 0.000 0.443 136 L N 2.454 123.595 121.223 -0.136 0.000 2.145 136 L HA 0.290 4.630 4.340 -0.000 0.000 0.201 136 L C -0.446 176.148 176.870 -0.460 0.000 1.075 136 L CA 1.544 56.206 54.840 -0.297 0.000 0.773 136 L CB 0.455 42.329 42.059 -0.307 0.000 0.936 136 L HN 0.500 nan 8.230 nan 0.000 0.451 137 F N -0.964 118.857 119.950 -0.215 0.000 2.546 137 F HA 0.550 5.077 4.527 -0.000 0.000 0.320 137 F C -0.201 175.500 175.800 -0.165 0.000 1.076 137 F CA -0.707 57.158 58.000 -0.225 0.000 0.928 137 F CB 2.057 40.783 39.000 -0.456 0.000 1.189 137 F HN -0.398 nan 8.300 nan 0.000 0.465 138 T N 2.194 116.876 114.554 0.213 0.000 3.031 138 T HA 0.673 5.023 4.350 -0.000 0.000 0.305 138 T C -0.993 173.702 174.700 -0.009 0.000 0.985 138 T CA -0.622 61.520 62.100 0.071 0.000 1.008 138 T CB 1.322 70.169 68.868 -0.034 0.000 1.005 138 T HN 0.719 nan 8.240 nan 0.000 0.444 139 A N 3.046 125.831 122.820 -0.059 0.000 2.337 139 A HA 0.918 5.238 4.320 -0.000 0.000 0.331 139 A C -1.710 175.572 177.584 -0.505 0.000 1.137 139 A CA -0.707 51.235 52.037 -0.159 0.000 0.807 139 A CB 0.976 19.914 19.000 -0.103 0.000 1.250 139 A HN 0.778 nan 8.150 nan 0.000 0.468 140 Y N -0.078 120.146 120.300 -0.127 0.000 2.391 140 Y HA 0.559 5.109 4.550 -0.000 0.000 0.341 140 Y C 0.429 176.089 175.900 -0.400 0.000 0.965 140 Y CA -0.720 57.213 58.100 -0.277 0.000 1.067 140 Y CB 1.866 40.048 38.460 -0.463 0.000 1.199 140 Y HN 1.040 nan 8.280 nan 0.000 0.450 141 C N 0.241 119.584 119.300 0.071 0.000 3.336 141 C HA 0.618 5.078 4.460 -0.000 0.000 0.339 141 C C -1.213 174.000 174.990 0.372 0.000 1.468 141 C CA -1.178 58.000 59.018 0.266 0.000 1.287 141 C CB 1.556 29.365 27.740 0.115 0.000 1.682 141 C HN 0.785 nan 8.230 nan 0.000 0.451 142 N N 0.825 119.706 118.700 0.303 0.000 2.524 142 N HA 0.307 5.047 4.740 -0.000 0.000 0.283 142 N C 1.369 176.949 175.510 0.116 0.000 1.142 142 N CA -0.322 52.841 53.050 0.187 0.000 0.984 142 N CB 1.772 40.341 38.487 0.136 0.000 1.155 142 N HN 0.672 nan 8.380 nan 0.000 0.467 143 V N 1.835 121.800 119.914 0.084 0.000 2.418 143 V HA -0.307 3.813 4.120 -0.000 0.000 0.258 143 V C 1.890 178.005 176.094 0.034 0.000 1.088 143 V CA 1.814 64.145 62.300 0.051 0.000 1.091 143 V CB -0.624 31.223 31.823 0.039 0.000 0.669 143 V HN 0.670 nan 8.190 nan 0.000 0.461 144 E N -0.006 120.222 120.200 0.047 0.000 2.046 144 E HA -0.171 4.179 4.350 -0.000 0.000 0.190 144 E C 1.610 178.238 176.600 0.047 0.000 0.982 144 E CA 1.280 57.704 56.400 0.040 0.000 0.800 144 E CB -0.220 29.513 29.700 0.055 0.000 0.756 144 E HN 0.651 nan 8.360 nan 0.000 0.449 145 D N 0.591 121.047 120.400 0.092 0.000 2.336 145 D HA 0.044 4.684 4.640 -0.000 0.000 0.229 145 D C 1.516 177.834 176.300 0.029 0.000 1.061 145 D CA 0.321 54.410 54.000 0.148 0.000 0.875 145 D CB 0.174 41.061 40.800 0.145 0.000 0.904 145 D HN 0.109 nan 8.370 nan 0.000 0.525 146 A N 1.487 124.294 122.820 -0.022 0.000 1.892 146 A HA -0.220 4.100 4.320 -0.000 0.000 0.218 146 A C 1.999 179.510 177.584 -0.121 0.000 1.188 146 A CA 1.219 53.217 52.037 -0.065 0.000 0.631 146 A CB -0.217 18.758 19.000 -0.042 0.000 0.822 146 A HN 0.025 nan 8.150 nan 0.000 0.447 147 E N -0.407 119.690 120.200 -0.172 0.000 2.409 147 E HA -0.135 4.215 4.350 -0.000 0.000 0.198 147 E C 1.611 178.073 176.600 -0.230 0.000 1.024 147 E CA 0.743 57.017 56.400 -0.211 0.000 0.861 147 E CB -0.394 29.159 29.700 -0.245 0.000 0.788 147 E HN 0.751 nan 8.360 nan 0.000 0.521 148 H N -0.376 118.636 119.070 -0.097 0.000 2.384 148 H HA 0.033 4.589 4.556 -0.000 0.000 0.300 148 H C 2.213 177.438 175.328 -0.171 0.000 1.057 148 H CA 0.834 56.823 56.048 -0.099 0.000 1.370 148 H CB -0.347 29.319 29.762 -0.159 0.000 1.417 148 H HN 0.029 nan 8.280 nan 0.000 0.527 149 V N 1.564 121.377 119.914 -0.168 0.000 2.515 149 V HA -0.184 3.936 4.120 -0.000 0.000 0.250 149 V C 1.918 177.660 176.094 -0.588 0.000 1.058 149 V CA 1.649 63.676 62.300 -0.456 0.000 1.064 149 V CB -0.252 31.278 31.823 -0.488 0.000 0.675 149 V HN 0.256 nan 8.190 nan 0.000 0.461 150 K N -0.405 119.800 120.400 -0.325 0.000 2.211 150 K HA -0.170 4.149 4.320 -0.000 0.000 0.203 150 K C 2.071 178.579 176.600 -0.155 0.000 1.050 150 K CA 1.472 57.635 56.287 -0.207 0.000 0.945 150 K CB -0.033 32.406 32.500 -0.103 0.000 0.732 150 K HN 0.426 nan 8.250 nan 0.000 0.451 151 E N 0.925 121.035 120.200 -0.150 0.000 2.170 151 E HA -0.013 4.337 4.350 -0.000 0.000 0.191 151 E C 1.683 178.128 176.600 -0.257 0.000 0.981 151 E CA 0.981 57.280 56.400 -0.168 0.000 0.830 151 E CB -0.023 29.632 29.700 -0.076 0.000 0.775 151 E HN 0.240 nan 8.360 nan 0.000 0.470 152 A N 0.018 122.727 122.820 -0.185 0.000 1.902 152 A HA -0.117 4.203 4.320 -0.000 0.000 0.217 152 A C 2.191 179.720 177.584 -0.092 0.000 1.181 152 A CA 1.180 53.115 52.037 -0.169 0.000 0.623 152 A CB -0.935 17.955 19.000 -0.184 0.000 0.818 152 A HN 0.407 nan 8.150 nan 0.000 0.443 153 F N -0.952 118.838 119.950 -0.267 0.000 2.186 153 F HA -0.108 4.419 4.527 -0.000 0.000 0.299 153 F C 2.650 178.173 175.800 -0.462 0.000 1.090 153 F CA 0.876 58.711 58.000 -0.274 0.000 1.307 153 F CB -0.095 38.826 39.000 -0.131 0.000 1.019 153 F HN 0.196 nan 8.300 nan 0.000 0.489 154 R N 1.110 121.404 120.500 -0.344 0.000 2.152 154 R HA -0.121 4.219 4.340 -0.000 0.000 0.232 154 R C 2.067 177.826 176.300 -0.900 0.000 1.117 154 R CA 1.024 56.599 56.100 -0.875 0.000 0.981 154 R CB -0.071 29.984 30.300 -0.409 0.000 0.870 154 R HN 0.284 nan 8.270 nan 0.000 0.451 155 R N -0.743 119.466 120.500 -0.485 0.000 2.100 155 R HA 0.076 4.416 4.340 -0.000 0.000 0.220 155 R C 2.229 178.372 176.300 -0.262 0.000 1.091 155 R CA 0.872 56.768 56.100 -0.341 0.000 0.986 155 R CB -0.088 30.046 30.300 -0.277 0.000 0.888 155 R HN 0.137 nan 8.270 nan 0.000 0.444 156 A N 1.542 124.215 122.820 -0.245 0.000 1.930 156 A HA -0.183 4.137 4.320 -0.000 0.000 0.217 156 A C 1.852 179.428 177.584 -0.014 0.000 1.175 156 A CA 1.153 53.101 52.037 -0.148 0.000 0.627 156 A CB -0.609 18.237 19.000 -0.258 0.000 0.815 156 A HN 0.528 nan 8.150 nan 0.000 0.443 157 Y N -0.907 119.383 120.300 -0.017 0.000 2.578 157 Y HA 0.190 4.740 4.550 -0.000 0.000 0.297 157 Y C 1.263 177.160 175.900 -0.005 0.000 1.176 157 Y CA -0.019 58.079 58.100 -0.004 0.000 1.315 157 Y CB -1.046 37.409 38.460 -0.008 0.000 1.031 157 Y HN 0.222 nan 8.280 nan 0.000 0.524 158 N N 0.942 119.772 118.700 0.216 0.000 2.353 158 N HA 0.011 4.751 4.740 -0.000 0.000 0.185 158 N C 0.515 176.076 175.510 0.086 0.000 1.098 158 N CA 0.351 53.506 53.050 0.175 0.000 0.872 158 N CB 0.147 38.664 38.487 0.050 0.000 0.970 158 N HN 0.516 nan 8.380 nan 0.000 0.467 159 K N 0.498 120.939 120.400 0.069 0.000 2.438 159 K HA 0.274 4.594 4.320 -0.000 0.000 0.205 159 K C 0.152 176.785 176.600 0.054 0.000 1.033 159 K CA 0.018 56.330 56.287 0.043 0.000 1.089 159 K CB 0.871 33.380 32.500 0.015 0.000 0.857 159 K HN 0.173 nan 8.250 nan 0.000 0.522 160 I N -4.164 116.451 120.570 0.076 0.000 2.892 160 I HA 0.348 4.518 4.170 -0.000 0.000 0.306 160 I C 0.973 177.121 176.117 0.051 0.000 1.078 160 I CA -0.953 60.385 61.300 0.062 0.000 1.032 160 I CB 1.915 39.959 38.000 0.072 0.000 1.229 160 I HN -0.258 nan 8.210 nan 0.000 0.435 161 T N 1.612 116.188 114.554 0.036 0.000 2.607 161 T HA -0.027 4.323 4.350 -0.000 0.000 0.267 161 T C -1.199 173.507 174.700 0.010 0.000 1.049 161 T CA 1.583 63.698 62.100 0.025 0.000 1.162 161 T CB -1.490 67.393 68.868 0.025 0.000 0.863 161 T HN 0.656 nan 8.240 nan 0.000 0.424 162 P HA 0.306 nan 4.420 nan 0.000 0.274 162 P C -0.660 176.609 177.300 -0.052 0.000 1.256 162 P CA -0.109 62.979 63.100 -0.021 0.000 0.795 162 P CB 0.638 32.328 31.700 -0.018 0.000 1.038 163 S N -0.551 115.098 115.700 -0.086 0.000 2.632 163 S HA 0.469 4.939 4.470 -0.000 0.000 0.271 163 S C 0.072 174.576 174.600 -0.160 0.000 1.260 163 S CA -0.336 57.762 58.200 -0.170 0.000 1.010 163 S CB 0.274 63.385 63.200 -0.149 0.000 0.965 163 S HN 0.553 nan 8.310 nan 0.000 0.534 164 C N 0.908 120.055 119.300 -0.255 0.000 3.213 164 C HA 0.661 5.121 4.460 -0.000 0.000 0.319 164 C C -0.297 174.621 174.990 -0.120 0.000 1.386 164 C CA -1.137 57.799 59.018 -0.137 0.000 1.494 164 C CB 1.473 29.189 27.740 -0.040 0.000 1.905 164 C HN 0.838 nan 8.230 nan 0.000 0.456 165 R N 0.542 121.025 120.500 -0.029 0.000 2.562 165 R HA 0.683 5.023 4.340 -0.000 0.000 0.298 165 R C -1.288 175.056 176.300 0.073 0.000 0.961 165 R CA -0.385 55.721 56.100 0.010 0.000 0.881 165 R CB 1.275 31.579 30.300 0.007 0.000 1.159 165 R HN 0.585 nan 8.270 nan 0.000 0.450 166 I N 2.943 123.588 120.570 0.125 0.000 2.307 166 I HA 0.191 4.361 4.170 -0.000 0.000 0.287 166 I C -0.026 176.172 176.117 0.134 0.000 1.054 166 I CA -0.270 61.146 61.300 0.194 0.000 1.218 166 I CB 0.847 38.997 38.000 0.251 0.000 1.398 166 I HN 0.326 nan 8.210 nan 0.000 0.475 167 K N 6.263 126.734 120.400 0.118 0.000 2.235 167 K HA 0.507 4.827 4.320 -0.000 0.000 0.266 167 K C -1.073 175.577 176.600 0.083 0.000 0.980 167 K CA -0.548 55.788 56.287 0.081 0.000 0.849 167 K CB 1.638 34.171 32.500 0.055 0.000 1.098 167 K HN 0.302 nan 8.250 nan 0.000 0.445 168 V N 5.216 125.167 119.914 0.061 0.000 2.406 168 V HA 0.110 4.229 4.120 -0.000 0.000 0.272 168 V C 0.638 176.758 176.094 0.043 0.000 1.043 168 V CA -0.319 62.008 62.300 0.046 0.000 0.915 168 V CB 1.211 33.054 31.823 0.033 0.000 0.988 168 V HN 0.881 nan 8.190 nan 0.000 0.466 169 E N 4.064 124.291 120.200 0.044 0.000 2.611 169 E HA 0.220 4.570 4.350 -0.000 0.000 0.284 169 E C 0.555 177.189 176.600 0.057 0.000 0.800 169 E CA -0.169 56.262 56.400 0.051 0.000 1.264 169 E CB 0.115 29.850 29.700 0.058 0.000 1.735 169 E HN 0.446 nan 8.360 nan 0.000 0.526 170 R N 1.347 121.892 120.500 0.075 0.000 2.824 170 R HA 0.309 4.649 4.340 -0.000 0.000 0.240 170 R C 0.031 176.375 176.300 0.074 0.000 1.548 170 R CA 0.062 56.211 56.100 0.081 0.000 1.119 170 R CB -0.498 29.869 30.300 0.112 0.000 1.189 170 R HN 0.189 nan 8.270 nan 0.000 0.596 171 G N 0.941 109.774 108.800 0.055 0.000 2.759 171 G HA2 0.340 4.300 3.960 -0.000 0.000 0.297 171 G HA3 0.340 4.300 3.960 -0.000 0.000 0.297 171 G C -0.147 174.774 174.900 0.036 0.000 1.434 171 G CA -0.652 44.475 45.100 0.046 0.000 0.980 171 G HN 0.532 nan 8.290 nan 0.000 0.531 172 E N -0.498 119.720 120.200 0.031 0.000 2.142 172 E HA -0.001 4.349 4.350 -0.000 0.000 0.181 172 E C -0.215 176.397 176.600 0.020 0.000 0.916 172 E CA -0.233 56.182 56.400 0.025 0.000 1.337 172 E CB -0.152 29.564 29.700 0.027 0.000 2.627 172 E HN 0.364 nan 8.360 nan 0.000 0.826 173 E N 2.337 122.550 120.200 0.021 0.000 1.999 173 E HA 0.265 4.615 4.350 -0.000 0.000 0.296 173 E C -0.462 176.144 176.600 0.011 0.000 1.187 173 E CA 0.184 56.594 56.400 0.017 0.000 1.229 173 E CB 0.245 29.957 29.700 0.021 0.000 1.131 173 E HN 0.304 nan 8.360 nan 0.000 0.478 174 L N 0.000 121.228 121.223 0.009 0.000 2.949 174 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 174 L CA 0.000 54.842 54.840 0.004 0.000 0.813 174 L CB 0.000 42.062 42.059 0.005 0.000 0.961 174 L HN 0.000 nan 8.230 nan 0.000 0.502