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 1vqn_1_D DATA FIRST_RESID 10 DATA SEQUENCE FHEMREPRIE KVVVHMGIGH XXXXXANAED ILGEITGQMP VRTKAKRTVG DATA SEQUENCE EFDIREGDPI GAKVTLRDEM AEEFLQTALP LAELATSQFD DTGNFSFGXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXLD VTVNLVRPGY RVAKRDKASR SIPTKHRLNP DATA SEQUENCE ADAVAFIEST YDVEV 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 10 F HA 0.000 nan 4.527 nan 0.000 0.279 10 F C 0.000 175.872 175.800 0.120 0.000 0.967 10 F CA 0.000 58.070 58.000 0.117 0.000 1.383 10 F CB 0.000 39.074 39.000 0.124 0.000 1.145 11 H N 1.600 119.893 119.070 -1.294 0.000 2.436 11 H HA 0.149 4.705 4.556 -0.000 0.000 0.294 11 H C 1.685 176.806 175.328 -0.344 0.000 1.048 11 H CA 1.612 57.195 56.048 -0.774 0.000 1.353 11 H CB -0.575 28.578 29.762 -1.016 0.000 1.414 11 H HN 0.691 nan 8.280 nan 0.000 0.536 12 E N 0.650 120.227 120.200 -1.040 0.000 2.051 12 E HA -0.104 4.246 4.350 -0.000 0.000 0.192 12 E C 1.153 177.586 176.600 -0.278 0.000 0.991 12 E CA 0.944 56.968 56.400 -0.627 0.000 0.799 12 E CB 0.134 29.502 29.700 -0.554 0.000 0.748 12 E HN 0.225 nan 8.360 nan 0.000 0.449 13 M N 0.500 119.987 119.600 -0.189 0.000 2.652 13 M HA 0.122 4.602 4.480 -0.000 0.000 0.226 13 M C 0.783 177.082 176.300 -0.001 0.000 1.244 13 M CA 0.570 55.840 55.300 -0.050 0.000 0.986 13 M CB 0.230 32.837 32.600 0.011 0.000 1.666 13 M HN 0.085 nan 8.290 nan 0.000 0.460 14 R N 0.200 120.654 120.500 -0.076 0.000 2.635 14 R HA 0.122 4.462 4.340 -0.000 0.000 0.241 14 R C 0.024 176.251 176.300 -0.122 0.000 0.941 14 R CA 0.148 56.199 56.100 -0.081 0.000 1.014 14 R CB 0.716 31.023 30.300 0.012 0.000 1.517 14 R HN 0.542 nan 8.270 nan 0.000 0.594 15 E N 3.636 123.765 120.200 -0.118 0.000 2.351 15 E HA 0.194 4.544 4.350 -0.000 0.000 0.266 15 E C -2.334 174.127 176.600 -0.230 0.000 1.031 15 E CA -1.877 54.455 56.400 -0.113 0.000 0.911 15 E CB 0.213 29.883 29.700 -0.049 0.000 0.986 15 E HN -0.128 nan 8.360 nan 0.000 0.446 16 P HA -0.102 nan 4.420 nan 0.000 0.271 16 P C -0.552 176.240 177.300 -0.847 0.000 1.228 16 P CA 0.290 62.991 63.100 -0.665 0.000 0.797 16 P CB 0.391 31.565 31.700 -0.877 0.000 0.914 17 R N -0.662 119.433 120.500 -0.675 0.000 2.741 17 R HA 0.585 4.925 4.340 -0.000 0.000 0.274 17 R C -1.505 174.702 176.300 -0.156 0.000 1.029 17 R CA -0.911 54.985 56.100 -0.341 0.000 0.880 17 R CB 0.566 30.778 30.300 -0.146 0.000 1.264 17 R HN 0.185 nan 8.270 nan 0.000 0.465 18 I N 1.747 122.332 120.570 0.026 0.000 2.312 18 I HA 0.131 4.301 4.170 -0.000 0.000 0.290 18 I C 1.072 177.191 176.117 0.002 0.000 1.008 18 I CA -0.193 61.142 61.300 0.058 0.000 1.226 18 I CB 1.758 39.842 38.000 0.139 0.000 1.371 18 I HN 0.884 nan 8.210 nan 0.000 0.468 19 E N 7.418 127.592 120.200 -0.044 0.000 2.086 19 E HA -0.021 4.329 4.350 -0.000 0.000 0.190 19 E C -0.031 176.554 176.600 -0.025 0.000 0.975 19 E CA 0.752 57.123 56.400 -0.049 0.000 0.813 19 E CB 0.519 30.147 29.700 -0.121 0.000 0.768 19 E HN 0.662 nan 8.360 nan 0.000 0.457 20 K N -1.274 119.105 120.400 -0.036 0.000 2.610 20 K HA 0.385 4.705 4.320 -0.000 0.000 0.278 20 K C -1.647 174.916 176.600 -0.063 0.000 0.964 20 K CA -0.875 55.387 56.287 -0.042 0.000 0.859 20 K CB 1.906 34.378 32.500 -0.047 0.000 1.434 20 K HN -0.121 nan 8.250 nan 0.000 0.410 21 V N 2.097 121.964 119.914 -0.079 0.000 2.407 21 V HA 0.322 4.442 4.120 -0.000 0.000 0.291 21 V C -0.863 175.120 176.094 -0.184 0.000 1.018 21 V CA -0.773 61.458 62.300 -0.116 0.000 0.842 21 V CB 1.653 33.433 31.823 -0.073 0.000 0.996 21 V HN 0.591 nan 8.190 nan 0.000 0.426 22 V N 6.318 126.117 119.914 -0.193 0.000 2.275 22 V HA 0.297 4.417 4.120 -0.000 0.000 0.272 22 V C 0.092 176.063 176.094 -0.206 0.000 1.028 22 V CA -0.619 61.568 62.300 -0.189 0.000 0.810 22 V CB 1.518 33.247 31.823 -0.156 0.000 1.043 22 V HN 0.714 nan 8.190 nan 0.000 0.453 23 V N 2.980 122.741 119.914 -0.256 0.000 2.498 23 V HA 0.718 4.838 4.120 -0.000 0.000 0.279 23 V C -0.254 175.798 176.094 -0.069 0.000 1.048 23 V CA 0.036 62.202 62.300 -0.224 0.000 0.967 23 V CB 1.171 32.762 31.823 -0.387 0.000 0.988 23 V HN 0.981 nan 8.190 nan 0.000 0.473 24 H N 5.333 124.308 119.070 -0.159 0.000 3.046 24 H HA 0.519 5.075 4.556 -0.000 0.000 0.363 24 H C -2.026 173.243 175.328 -0.099 0.000 1.203 24 H CA -1.339 54.637 56.048 -0.120 0.000 1.169 24 H CB 2.137 31.830 29.762 -0.114 0.000 1.851 24 H HN 0.745 nan 8.280 nan 0.000 0.546 25 M N 3.099 122.244 119.600 -0.757 0.000 2.023 25 M HA 0.282 4.762 4.480 -0.000 0.000 0.325 25 M C 0.425 176.242 176.300 -0.806 0.000 0.963 25 M CA -0.722 54.188 55.300 -0.650 0.000 0.928 25 M CB 1.751 34.173 32.600 -0.297 0.000 1.429 25 M HN 0.799 nan 8.290 nan 0.000 0.404 26 G N 4.302 112.624 108.800 -0.797 0.000 2.519 26 G HA2 0.425 4.385 3.960 -0.000 0.000 0.306 26 G HA3 0.425 4.385 3.960 -0.000 0.000 0.306 26 G C 0.359 175.144 174.900 -0.191 0.000 0.965 26 G CA -0.270 44.654 45.100 -0.292 0.000 1.291 26 G HN 0.727 nan 8.290 nan 0.000 0.450 27 I N 1.697 122.137 120.570 -0.218 0.000 5.843 27 I HA 0.480 4.650 4.170 -0.000 0.000 0.225 27 I C 1.788 177.717 176.117 -0.312 0.000 0.899 27 I CA 0.302 61.441 61.300 -0.269 0.000 1.640 27 I CB 0.326 38.131 38.000 -0.325 0.000 1.397 27 I HN 0.482 nan 8.210 nan 0.000 0.452 28 G N -0.459 108.048 108.800 -0.488 0.000 4.726 28 G HA2 0.228 4.187 3.960 -0.000 0.000 0.222 28 G HA3 0.228 4.187 3.960 -0.000 0.000 0.222 28 G C -0.452 174.246 174.900 -0.337 0.000 0.744 28 G CA -0.024 44.863 45.100 -0.355 0.000 1.166 28 G HN 0.824 nan 8.290 nan 0.000 0.755 36 N N 1.690 120.392 118.700 0.004 0.000 2.417 36 N HA -0.097 4.643 4.740 -0.000 0.000 0.187 36 N C 1.356 176.861 175.510 -0.009 0.000 1.027 36 N CA 1.869 54.920 53.050 0.002 0.000 0.891 36 N CB -0.451 38.045 38.487 0.014 0.000 0.956 36 N HN 0.892 nan 8.380 nan 0.000 0.442 37 A N 0.806 123.613 122.820 -0.021 0.000 2.167 37 A HA -0.030 4.290 4.320 -0.000 0.000 0.214 37 A C 2.023 179.584 177.584 -0.038 0.000 1.151 37 A CA 0.343 52.360 52.037 -0.033 0.000 0.735 37 A CB -0.368 18.599 19.000 -0.056 0.000 0.802 37 A HN 0.349 nan 8.150 nan 0.000 0.467 38 E N 0.626 120.805 120.200 -0.035 0.000 2.097 38 E HA -0.230 4.120 4.350 -0.000 0.000 0.196 38 E C 1.095 177.679 176.600 -0.026 0.000 1.000 38 E CA 1.364 57.743 56.400 -0.035 0.000 0.804 38 E CB -0.265 29.418 29.700 -0.028 0.000 0.740 38 E HN 0.608 nan 8.360 nan 0.000 0.454 39 D N 0.915 121.305 120.400 -0.018 0.000 2.149 39 D HA -0.200 4.440 4.640 -0.000 0.000 0.194 39 D C 2.230 178.526 176.300 -0.007 0.000 1.001 39 D CA 1.589 55.582 54.000 -0.011 0.000 0.849 39 D CB -0.310 40.486 40.800 -0.007 0.000 0.939 39 D HN 0.401 nan 8.370 nan 0.000 0.449 40 I N -1.368 119.197 120.570 -0.008 0.000 2.286 40 I HA -0.163 4.007 4.170 -0.000 0.000 0.245 40 I C 2.506 178.626 176.117 0.005 0.000 1.104 40 I CA 0.890 62.190 61.300 0.001 0.000 1.397 40 I CB -0.661 37.339 38.000 0.001 0.000 1.072 40 I HN -0.107 nan 8.210 nan 0.000 0.417 41 L N 1.763 122.979 121.223 -0.011 0.000 2.131 41 L HA -0.085 4.255 4.340 -0.000 0.000 0.210 41 L C 2.745 179.603 176.870 -0.019 0.000 1.092 41 L CA 1.438 56.266 54.840 -0.020 0.000 0.759 41 L CB -0.994 41.033 42.059 -0.053 0.000 0.903 41 L HN 0.465 nan 8.230 nan 0.000 0.435 42 G N -0.657 108.134 108.800 -0.016 0.000 2.509 42 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.218 42 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.218 42 G C 1.409 176.311 174.900 0.004 0.000 1.124 42 G CA 0.350 45.442 45.100 -0.013 0.000 0.776 42 G HN 0.448 nan 8.290 nan 0.000 0.547 43 E N -0.572 119.638 120.200 0.016 0.000 2.201 43 E HA 0.195 4.545 4.350 -0.000 0.000 0.193 43 E C 2.150 178.784 176.600 0.058 0.000 0.957 43 E CA -0.211 56.207 56.400 0.030 0.000 0.858 43 E CB 0.102 29.817 29.700 0.025 0.000 0.816 43 E HN 0.405 nan 8.360 nan 0.000 0.475 44 I N 1.681 122.300 120.570 0.081 0.000 2.676 44 I HA -0.173 3.997 4.170 -0.000 0.000 0.259 44 I C 2.063 178.335 176.117 0.257 0.000 1.194 44 I CA 1.400 62.798 61.300 0.163 0.000 1.473 44 I CB 0.117 38.238 38.000 0.202 0.000 1.096 44 I HN 0.186 nan 8.210 nan 0.000 0.443 45 T N -3.509 111.115 114.554 0.117 0.000 3.111 45 T HA 0.387 4.737 4.350 -0.000 0.000 0.236 45 T C 1.461 176.186 174.700 0.043 0.000 0.984 45 T CA 0.634 62.763 62.100 0.048 0.000 1.195 45 T CB 0.608 69.383 68.868 -0.155 0.000 0.929 45 T HN 0.321 nan 8.240 nan 0.000 0.431 46 G N 1.328 110.136 108.800 0.013 0.000 2.318 46 G HA2 -0.022 3.938 3.960 -0.000 0.000 0.172 46 G HA3 -0.022 3.938 3.960 -0.000 0.000 0.172 46 G C -0.123 174.774 174.900 -0.006 0.000 1.002 46 G CA 0.113 45.221 45.100 0.012 0.000 0.697 46 G HN 1.010 nan 8.290 nan 0.000 0.483 47 Q N -0.239 119.547 119.800 -0.024 0.000 2.544 47 Q HA 0.803 5.143 4.340 -0.000 0.000 0.291 47 Q C -0.039 175.941 176.000 -0.034 0.000 1.068 47 Q CA -1.252 54.535 55.803 -0.028 0.000 0.785 47 Q CB 1.101 29.819 28.738 -0.034 0.000 1.481 47 Q HN 0.162 nan 8.270 nan 0.000 0.430 48 M N 2.454 122.037 119.600 -0.029 0.000 2.250 48 M HA 0.191 4.671 4.480 -0.000 0.000 0.337 48 M C -1.954 174.323 176.300 -0.038 0.000 1.161 48 M CA -0.926 54.357 55.300 -0.029 0.000 1.088 48 M CB 0.253 32.839 32.600 -0.023 0.000 1.639 48 M HN 0.550 nan 8.290 nan 0.000 0.447 49 P HA 0.491 nan 4.420 nan 0.000 0.283 49 P C -1.434 175.847 177.300 -0.032 0.000 1.278 49 P CA -0.539 62.536 63.100 -0.042 0.000 0.834 49 P CB 1.300 32.974 31.700 -0.043 0.000 1.150 50 V N 0.671 120.567 119.914 -0.029 0.000 2.735 50 V HA 0.437 4.557 4.120 -0.000 0.000 0.310 50 V C 0.699 176.783 176.094 -0.017 0.000 1.061 50 V CA -1.079 61.207 62.300 -0.023 0.000 0.913 50 V CB 1.739 33.548 31.823 -0.023 0.000 1.005 50 V HN 0.474 nan 8.190 nan 0.000 0.428 51 R N 1.177 121.667 120.500 -0.017 0.000 2.738 51 R HA 0.436 4.776 4.340 -0.000 0.000 0.268 51 R C -0.248 176.047 176.300 -0.008 0.000 1.062 51 R CA -0.019 56.072 56.100 -0.015 0.000 1.158 51 R CB 0.527 30.817 30.300 -0.016 0.000 1.046 51 R HN 0.766 nan 8.270 nan 0.000 0.493 52 T N 3.084 117.635 114.554 -0.005 0.000 2.864 52 T HA 0.287 4.637 4.350 -0.000 0.000 0.299 52 T C -0.217 174.479 174.700 -0.007 0.000 1.011 52 T CA -0.691 61.412 62.100 0.004 0.000 0.975 52 T CB 1.249 70.140 68.868 0.038 0.000 0.962 52 T HN 0.227 nan 8.240 nan 0.000 0.448 53 K N 1.693 122.087 120.400 -0.011 0.000 2.098 53 K HA 0.806 5.126 4.320 -0.000 0.000 0.257 53 K C 0.103 176.695 176.600 -0.013 0.000 0.999 53 K CA -0.714 55.564 56.287 -0.014 0.000 0.924 53 K CB 1.233 33.724 32.500 -0.015 0.000 1.028 53 K HN 0.604 nan 8.250 nan 0.000 0.466 54 A N 1.881 124.692 122.820 -0.015 0.000 2.309 54 A HA 0.596 4.916 4.320 -0.000 0.000 0.317 54 A C -0.812 176.765 177.584 -0.011 0.000 1.134 54 A CA -0.630 51.400 52.037 -0.012 0.000 0.866 54 A CB 0.897 19.890 19.000 -0.012 0.000 1.329 54 A HN 0.644 nan 8.150 nan 0.000 0.477 55 K N 0.001 120.396 120.400 -0.008 0.000 2.444 55 K HA 0.662 4.982 4.320 -0.000 0.000 0.252 55 K C -1.103 175.496 176.600 -0.002 0.000 0.993 55 K CA -0.817 55.466 56.287 -0.006 0.000 0.847 55 K CB 2.008 34.504 32.500 -0.007 0.000 1.340 55 K HN 0.792 nan 8.250 nan 0.000 0.446 56 R N -0.198 120.302 120.500 0.001 0.000 1.430 56 R HA -0.128 4.212 4.340 -0.000 0.000 0.469 56 R C -0.845 175.461 176.300 0.009 0.000 1.339 56 R CA 0.578 56.681 56.100 0.005 0.000 1.404 56 R CB -0.971 29.332 30.300 0.006 0.000 3.597 56 R HN 0.703 nan 8.270 nan 0.000 0.523 57 T N 1.955 116.518 114.554 0.014 0.000 2.910 57 T HA 0.484 4.834 4.350 -0.000 0.000 0.293 57 T C -0.127 174.590 174.700 0.029 0.000 1.015 57 T CA -0.556 61.557 62.100 0.023 0.000 1.094 57 T CB 1.189 70.073 68.868 0.027 0.000 0.968 57 T HN 0.285 nan 8.240 nan 0.000 0.521 58 V N 2.121 122.059 119.914 0.040 0.000 2.577 58 V HA 0.461 4.581 4.120 -0.000 0.000 0.303 58 V C 1.447 177.582 176.094 0.070 0.000 1.042 58 V CA -0.833 61.495 62.300 0.046 0.000 0.872 58 V CB 1.540 33.387 31.823 0.040 0.000 0.998 58 V HN 1.010 nan 8.190 nan 0.000 0.423 59 G N 3.126 111.961 108.800 0.059 0.000 2.574 59 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.220 59 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.220 59 G C 0.678 175.634 174.900 0.094 0.000 1.173 59 G CA 1.023 46.162 45.100 0.064 0.000 0.772 59 G HN 0.988 nan 8.290 nan 0.000 0.585 60 E N 0.471 120.725 120.200 0.090 0.000 2.126 60 E HA 0.008 4.358 4.350 -0.000 0.000 0.261 60 E C -0.027 176.696 176.600 0.205 0.000 1.180 60 E CA -0.667 55.804 56.400 0.118 0.000 1.055 60 E CB -1.392 28.361 29.700 0.089 0.000 1.088 60 E HN 0.446 nan 8.360 nan 0.000 0.444 61 F N 1.762 121.723 119.950 0.018 0.000 2.670 61 F HA -0.283 4.244 4.527 -0.000 0.000 0.192 61 F C -0.289 175.526 175.800 0.024 0.000 1.068 61 F CA 0.533 58.544 58.000 0.018 0.000 0.802 61 F CB -0.235 38.775 39.000 0.015 0.000 0.630 61 F HN 0.482 nan 8.300 nan 0.000 0.837 62 D N 1.930 122.421 120.400 0.152 0.000 2.656 62 D HA 0.210 4.850 4.640 -0.000 0.000 0.303 62 D C 0.760 177.082 176.300 0.036 0.000 1.199 62 D CA -0.306 53.713 54.000 0.031 0.000 0.797 62 D CB -0.014 40.808 40.800 0.037 0.000 1.170 62 D HN 0.405 nan 8.370 nan 0.000 0.509 63 I N -1.860 118.731 120.570 0.036 0.000 3.783 63 I HA 0.375 4.545 4.170 -0.000 0.000 0.310 63 I C 0.899 177.019 176.117 0.005 0.000 1.274 63 I CA -0.452 60.873 61.300 0.041 0.000 1.294 63 I CB 0.177 38.226 38.000 0.083 0.000 1.051 63 I HN -0.092 nan 8.210 nan 0.000 0.435 64 R N 3.013 123.495 120.500 -0.030 0.000 2.291 64 R HA 0.039 4.379 4.340 -0.000 0.000 0.333 64 R C 1.194 177.480 176.300 -0.024 0.000 1.082 64 R CA 0.097 56.175 56.100 -0.036 0.000 0.948 64 R CB 0.488 30.746 30.300 -0.069 0.000 1.009 64 R HN 0.440 nan 8.270 nan 0.000 0.460 65 E N 3.148 123.340 120.200 -0.013 0.000 2.002 65 E HA -0.139 4.211 4.350 -0.000 0.000 0.205 65 E C 0.223 176.814 176.600 -0.015 0.000 1.020 65 E CA 1.572 57.965 56.400 -0.010 0.000 0.856 65 E CB -0.188 29.508 29.700 -0.007 0.000 0.788 65 E HN 0.724 nan 8.360 nan 0.000 0.477 66 G N 1.064 109.854 108.800 -0.015 0.000 2.333 66 G HA2 0.374 4.334 3.960 -0.000 0.000 0.290 66 G HA3 0.374 4.334 3.960 -0.000 0.000 0.290 66 G C -1.268 173.619 174.900 -0.021 0.000 1.150 66 G CA 0.084 45.174 45.100 -0.017 0.000 0.895 66 G HN 0.467 nan 8.290 nan 0.000 0.444 67 D N 1.622 122.008 120.400 -0.023 0.000 2.706 67 D HA 0.116 4.756 4.640 -0.000 0.000 0.229 67 D C -3.301 172.984 176.300 -0.025 0.000 1.145 67 D CA -1.333 52.651 54.000 -0.027 0.000 0.746 67 D CB 0.569 41.347 40.800 -0.037 0.000 2.093 67 D HN 0.144 nan 8.370 nan 0.000 0.473 68 P HA 0.154 nan 4.420 nan 0.000 0.261 68 P C 0.269 177.551 177.300 -0.029 0.000 1.165 68 P CA 0.352 63.439 63.100 -0.022 0.000 0.759 68 P CB 0.490 32.180 31.700 -0.017 0.000 0.772 69 I N 1.074 121.618 120.570 -0.042 0.000 4.967 69 I HA 0.271 4.441 4.170 -0.000 0.000 0.361 69 I C 0.884 176.945 176.117 -0.095 0.000 1.230 69 I CA 0.064 61.320 61.300 -0.073 0.000 1.420 69 I CB 0.940 38.908 38.000 -0.052 0.000 1.716 69 I HN 0.502 nan 8.210 nan 0.000 0.578 70 G N 1.131 109.894 108.800 -0.061 0.000 2.554 70 G HA2 0.813 4.773 3.960 -0.000 0.000 0.306 70 G HA3 0.813 4.773 3.960 -0.000 0.000 0.306 70 G C -2.076 172.797 174.900 -0.045 0.000 1.320 70 G CA 0.058 45.112 45.100 -0.077 0.000 0.800 70 G HN 0.143 nan 8.290 nan 0.000 0.481 71 A N -0.386 122.401 122.820 -0.055 0.000 2.604 71 A HA 0.882 5.202 4.320 -0.000 0.000 0.295 71 A C -0.815 176.779 177.584 0.017 0.000 1.067 71 A CA -0.176 51.847 52.037 -0.023 0.000 0.683 71 A CB 1.920 20.886 19.000 -0.056 0.000 1.281 71 A HN 1.449 nan 8.150 nan 0.000 0.407 72 K N -0.181 120.236 120.400 0.027 0.000 2.533 72 K HA 0.857 5.177 4.320 -0.000 0.000 0.272 72 K C -1.769 174.807 176.600 -0.039 0.000 0.985 72 K CA -0.865 55.440 56.287 0.031 0.000 0.876 72 K CB 2.238 34.767 32.500 0.050 0.000 1.452 72 K HN 0.602 nan 8.250 nan 0.000 0.439 73 V N 1.071 120.937 119.914 -0.080 0.000 2.623 73 V HA 0.371 4.491 4.120 -0.000 0.000 0.304 73 V C -0.875 175.137 176.094 -0.138 0.000 1.054 73 V CA -0.725 61.509 62.300 -0.110 0.000 0.882 73 V CB 1.871 33.608 31.823 -0.144 0.000 1.002 73 V HN 0.968 nan 8.190 nan 0.000 0.424 74 T N 3.499 117.988 114.554 -0.108 0.000 2.770 74 T HA 0.749 5.099 4.350 -0.000 0.000 0.297 74 T C -0.580 174.060 174.700 -0.100 0.000 0.997 74 T CA -0.478 61.558 62.100 -0.107 0.000 0.949 74 T CB 0.504 69.327 68.868 -0.074 0.000 0.941 74 T HN 0.371 nan 8.240 nan 0.000 0.457 75 L N 3.624 124.772 121.223 -0.124 0.000 2.325 75 L HA 0.659 4.999 4.340 -0.000 0.000 0.279 75 L C 0.675 177.515 176.870 -0.050 0.000 1.054 75 L CA -0.979 53.806 54.840 -0.093 0.000 0.804 75 L CB 1.343 43.325 42.059 -0.127 0.000 1.200 75 L HN 0.537 nan 8.230 nan 0.000 0.436 76 R N 2.076 122.561 120.500 -0.025 0.000 2.673 76 R HA 0.425 4.765 4.340 -0.000 0.000 0.281 76 R C -1.045 175.260 176.300 0.008 0.000 0.991 76 R CA -0.762 55.335 56.100 -0.006 0.000 0.896 76 R CB 2.112 32.409 30.300 -0.005 0.000 1.201 76 R HN 0.743 nan 8.270 nan 0.000 0.457 77 D N 0.887 121.299 120.400 0.020 0.000 3.632 77 D HA -0.227 4.412 4.640 -0.000 0.000 0.193 77 D C 0.823 177.143 176.300 0.032 0.000 1.293 77 D CA 1.203 55.218 54.000 0.026 0.000 1.100 77 D CB -0.193 40.619 40.800 0.019 0.000 0.619 77 D HN 0.703 nan 8.370 nan 0.000 0.733 78 E N 0.038 120.254 120.200 0.028 0.000 2.065 78 E HA -0.227 4.123 4.350 -0.000 0.000 0.201 78 E C 2.184 178.808 176.600 0.040 0.000 1.016 78 E CA 1.791 58.209 56.400 0.030 0.000 0.818 78 E CB -0.189 29.524 29.700 0.022 0.000 0.749 78 E HN 0.338 nan 8.360 nan 0.000 0.453 79 M N 0.210 119.829 119.600 0.032 0.000 2.146 79 M HA -0.250 4.230 4.480 -0.000 0.000 0.256 79 M C 2.395 178.735 176.300 0.066 0.000 1.075 79 M CA 1.648 56.970 55.300 0.037 0.000 1.082 79 M CB -1.189 31.415 32.600 0.006 0.000 1.355 79 M HN 0.172 nan 8.290 nan 0.000 0.402 80 A N -0.054 122.800 122.820 0.056 0.000 1.855 80 A HA -0.148 4.172 4.320 -0.000 0.000 0.215 80 A C 2.103 179.778 177.584 0.151 0.000 1.191 80 A CA 1.604 53.692 52.037 0.086 0.000 0.613 80 A CB -0.640 18.393 19.000 0.055 0.000 0.829 80 A HN 0.564 nan 8.150 nan 0.000 0.442 81 E N -0.038 120.221 120.200 0.099 0.000 2.047 81 E HA -0.178 4.172 4.350 -0.000 0.000 0.191 81 E C 1.803 178.436 176.600 0.055 0.000 0.987 81 E CA 1.211 57.652 56.400 0.068 0.000 0.799 81 E CB -0.244 29.471 29.700 0.025 0.000 0.752 81 E HN 0.694 nan 8.360 nan 0.000 0.449 82 E N -0.174 120.063 120.200 0.063 0.000 2.396 82 E HA -0.184 4.166 4.350 -0.000 0.000 0.200 82 E C 1.471 178.130 176.600 0.098 0.000 1.023 82 E CA 0.541 56.972 56.400 0.051 0.000 0.857 82 E CB -0.055 29.677 29.700 0.054 0.000 0.775 82 E HN 0.236 nan 8.360 nan 0.000 0.525 83 F N 0.367 120.319 119.950 0.002 0.000 2.343 83 F HA 0.106 4.633 4.527 -0.000 0.000 0.286 83 F C 1.752 177.578 175.800 0.042 0.000 1.057 83 F CA 0.389 58.399 58.000 0.018 0.000 1.365 83 F CB 0.042 39.051 39.000 0.015 0.000 1.114 83 F HN -0.148 nan 8.300 nan 0.000 0.545 84 L N 0.311 121.591 121.223 0.094 0.000 2.131 84 L HA -0.210 4.130 4.340 -0.000 0.000 0.210 84 L C 2.348 179.167 176.870 -0.084 0.000 1.092 84 L CA 1.215 56.076 54.840 0.035 0.000 0.759 84 L CB -0.852 41.298 42.059 0.152 0.000 0.903 84 L HN 0.271 nan 8.230 nan 0.000 0.435 85 Q N -0.338 119.397 119.800 -0.108 0.000 2.135 85 Q HA -0.186 4.154 4.340 -0.000 0.000 0.204 85 Q C 1.785 177.709 176.000 -0.127 0.000 0.981 85 Q CA 2.077 57.789 55.803 -0.152 0.000 0.856 85 Q CB -0.119 28.523 28.738 -0.160 0.000 0.902 85 Q HN 0.626 nan 8.270 nan 0.000 0.425 86 T N -4.257 110.199 114.554 -0.164 0.000 3.085 86 T HA 0.532 4.882 4.350 -0.000 0.000 0.264 86 T C 1.108 175.664 174.700 -0.238 0.000 1.019 86 T CA 0.224 62.226 62.100 -0.163 0.000 0.910 86 T CB 0.845 69.631 68.868 -0.137 0.000 1.059 86 T HN 0.178 nan 8.240 nan 0.000 0.542 87 A N 1.169 123.802 122.820 -0.311 0.000 1.988 87 A HA 0.522 4.842 4.320 -0.000 0.000 0.201 87 A C 1.973 179.554 177.584 -0.005 0.000 1.410 87 A CA -0.054 51.822 52.037 -0.268 0.000 0.832 87 A CB -0.472 18.110 19.000 -0.698 0.000 0.981 87 A HN 0.369 nan 8.150 nan 0.000 0.492 88 L N 0.081 121.267 121.223 -0.062 0.000 2.042 88 L HA -0.131 4.209 4.340 -0.000 0.000 0.210 88 L C -0.688 176.062 176.870 -0.199 0.000 1.076 88 L CA 1.625 56.326 54.840 -0.233 0.000 0.749 88 L CB -1.377 40.606 42.059 -0.127 0.000 0.893 88 L HN 0.230 nan 8.230 nan 0.000 0.432 89 P HA -0.157 nan 4.420 nan 0.000 0.221 89 P C 1.345 178.613 177.300 -0.053 0.000 1.145 89 P CA 1.203 64.264 63.100 -0.065 0.000 0.795 89 P CB 0.017 31.695 31.700 -0.037 0.000 0.775 90 L N -2.883 118.317 121.223 -0.038 0.000 2.612 90 L HA 0.281 4.621 4.340 -0.000 0.000 0.230 90 L C 0.993 177.883 176.870 0.034 0.000 1.140 90 L CA -0.363 54.486 54.840 0.014 0.000 0.896 90 L CB -0.523 41.569 42.059 0.054 0.000 1.065 90 L HN -0.088 nan 8.230 nan 0.000 0.447 91 A N 0.116 122.900 122.820 -0.061 0.000 2.485 91 A HA 0.651 4.971 4.320 -0.000 0.000 0.292 91 A C -0.583 176.951 177.584 -0.083 0.000 1.147 91 A CA -0.509 51.489 52.037 -0.066 0.000 0.750 91 A CB 1.216 20.054 19.000 -0.270 0.000 1.331 91 A HN 0.215 nan 8.150 nan 0.000 0.419 92 E N 1.359 121.542 120.200 -0.029 0.000 2.916 92 E HA 0.323 4.673 4.350 -0.000 0.000 0.217 92 E C -1.055 175.547 176.600 0.003 0.000 1.100 92 E CA -0.213 56.177 56.400 -0.017 0.000 0.891 92 E CB 0.684 30.390 29.700 0.009 0.000 1.311 92 E HN 0.540 nan 8.360 nan 0.000 0.421 93 L N 1.748 122.953 121.223 -0.030 0.000 2.543 93 L HA 0.179 4.519 4.340 -0.000 0.000 0.285 93 L C 0.469 177.390 176.870 0.085 0.000 1.236 93 L CA 0.275 55.134 54.840 0.031 0.000 0.871 93 L CB 0.200 42.243 42.059 -0.028 0.000 1.121 93 L HN 0.405 nan 8.230 nan 0.000 0.501 94 A N 2.100 125.022 122.820 0.170 0.000 2.485 94 A HA 0.582 4.902 4.320 -0.000 0.000 0.292 94 A C 0.664 178.383 177.584 0.226 0.000 1.147 94 A CA -0.400 51.720 52.037 0.139 0.000 0.750 94 A CB 1.269 20.333 19.000 0.106 0.000 1.331 94 A HN 0.704 nan 8.150 nan 0.000 0.419 95 T N 0.815 115.422 114.554 0.089 0.000 2.737 95 T HA -0.136 4.214 4.350 -0.000 0.000 0.265 95 T C 2.263 177.076 174.700 0.190 0.000 1.038 95 T CA 2.419 64.538 62.100 0.032 0.000 1.144 95 T CB -0.467 68.375 68.868 -0.042 0.000 0.866 95 T HN 1.070 nan 8.240 nan 0.000 0.434 96 S N 2.211 118.002 115.700 0.151 0.000 2.387 96 S HA -0.213 4.257 4.470 -0.000 0.000 0.230 96 S C 1.829 176.554 174.600 0.209 0.000 1.035 96 S CA 1.014 59.304 58.200 0.150 0.000 1.014 96 S CB -0.729 62.532 63.200 0.101 0.000 0.836 96 S HN 0.549 nan 8.310 nan 0.000 0.466 97 Q N 0.317 120.272 119.800 0.258 0.000 2.547 97 Q HA 0.188 4.528 4.340 -0.000 0.000 0.217 97 Q C -0.881 175.227 176.000 0.180 0.000 0.978 97 Q CA 0.259 56.190 55.803 0.214 0.000 0.962 97 Q CB -0.264 28.590 28.738 0.193 0.000 0.990 97 Q HN 0.560 nan 8.270 nan 0.000 0.538 98 F N -0.568 119.456 119.950 0.123 0.000 2.492 98 F HA 0.209 4.736 4.527 -0.000 0.000 0.327 98 F C 0.647 176.513 175.800 0.110 0.000 1.079 98 F CA -1.527 56.560 58.000 0.145 0.000 0.967 98 F CB 1.328 40.382 39.000 0.090 0.000 1.169 98 F HN -0.147 nan 8.300 nan 0.000 0.472 99 D N 0.359 120.909 120.400 0.250 0.000 2.325 99 D HA 0.087 4.727 4.640 -0.000 0.000 0.262 99 D C 0.209 176.605 176.300 0.160 0.000 1.263 99 D CA 0.469 54.563 54.000 0.157 0.000 1.020 99 D CB 0.588 41.453 40.800 0.110 0.000 1.117 99 D HN 0.542 nan 8.370 nan 0.000 0.545 100 D N -2.152 118.313 120.400 0.108 0.000 2.423 100 D HA 0.101 4.741 4.640 -0.000 0.000 0.208 100 D C 0.896 177.245 176.300 0.081 0.000 1.068 100 D CA 0.397 54.450 54.000 0.088 0.000 0.860 100 D CB 0.498 41.337 40.800 0.065 0.000 0.992 100 D HN 0.197 nan 8.370 nan 0.000 0.504 101 T N -0.950 113.653 114.554 0.080 0.000 3.081 101 T HA 0.335 4.685 4.350 -0.000 0.000 0.250 101 T C 1.309 176.052 174.700 0.071 0.000 1.100 101 T CA 0.545 62.683 62.100 0.064 0.000 1.038 101 T CB 0.587 69.485 68.868 0.049 0.000 0.962 101 T HN 0.242 nan 8.240 nan 0.000 0.516 102 G N 1.828 110.704 108.800 0.127 0.000 2.309 102 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.183 102 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.183 102 G C -0.412 174.628 174.900 0.233 0.000 1.063 102 G CA -0.697 44.513 45.100 0.184 0.000 0.768 102 G HN 0.520 nan 8.290 nan 0.000 0.490 103 N N -0.978 117.856 118.700 0.223 0.000 2.545 103 N HA 0.904 5.644 4.740 -0.000 0.000 0.289 103 N C -0.677 174.916 175.510 0.139 0.000 1.279 103 N CA -0.755 52.393 53.050 0.163 0.000 0.824 103 N CB 1.818 40.321 38.487 0.027 0.000 1.395 103 N HN 0.597 nan 8.380 nan 0.000 0.526 104 F N -1.891 117.915 119.950 -0.240 0.000 2.688 104 F HA 0.602 5.129 4.527 -0.000 0.000 0.308 104 F C -1.372 174.334 175.800 -0.156 0.000 1.117 104 F CA -0.792 56.958 58.000 -0.417 0.000 0.976 104 F CB 1.460 39.755 39.000 -1.175 0.000 1.291 104 F HN 0.262 nan 8.300 nan 0.000 0.439 105 S N 2.676 118.294 115.700 -0.137 0.000 2.547 105 S HA 0.845 5.315 4.470 -0.000 0.000 0.281 105 S C -1.371 173.288 174.600 0.099 0.000 1.118 105 S CA -0.590 57.519 58.200 -0.152 0.000 0.947 105 S CB 1.017 64.119 63.200 -0.163 0.000 1.053 105 S HN 0.871 nan 8.310 nan 0.000 0.482 106 F N 1.653 121.581 119.950 -0.037 0.000 2.593 106 F HA 0.972 5.499 4.527 -0.000 0.000 0.320 106 F C 0.373 176.194 175.800 0.035 0.000 1.060 106 F CA -0.270 57.752 58.000 0.037 0.000 0.940 106 F CB 0.705 39.764 39.000 0.098 0.000 1.268 106 F HN 1.014 nan 8.300 nan 0.000 0.475 129 D N 3.965 124.336 120.400 -0.049 0.000 2.193 129 D HA 0.594 5.234 4.640 -0.000 0.000 0.249 129 D C -0.742 175.445 176.300 -0.189 0.000 1.034 129 D CA -0.198 53.754 54.000 -0.081 0.000 0.902 129 D CB 3.038 43.862 40.800 0.040 0.000 1.182 129 D HN 0.213 nan 8.370 nan 0.000 0.436 130 V N 1.881 121.547 119.914 -0.412 0.000 2.447 130 V HA 0.253 4.373 4.120 -0.000 0.000 0.292 130 V C -0.155 175.611 176.094 -0.547 0.000 1.021 130 V CA -0.560 61.417 62.300 -0.538 0.000 0.850 130 V CB 1.832 33.090 31.823 -0.942 0.000 1.005 130 V HN 0.510 nan 8.190 nan 0.000 0.426 131 T N 4.194 118.537 114.554 -0.352 0.000 2.824 131 T HA 0.645 4.995 4.350 -0.000 0.000 0.280 131 T C -0.343 174.162 174.700 -0.325 0.000 0.995 131 T CA -0.514 61.382 62.100 -0.340 0.000 1.009 131 T CB 1.910 70.630 68.868 -0.247 0.000 0.955 131 T HN 0.309 nan 8.240 nan 0.000 0.452 132 V N 3.732 123.362 119.914 -0.474 0.000 2.376 132 V HA 0.374 4.494 4.120 -0.000 0.000 0.287 132 V C 0.075 176.033 176.094 -0.228 0.000 1.015 132 V CA -0.968 61.115 62.300 -0.361 0.000 0.834 132 V CB 1.176 32.666 31.823 -0.556 0.000 1.001 132 V HN 0.886 nan 8.190 nan 0.000 0.428 133 N N 5.155 123.781 118.700 -0.123 0.000 2.439 133 N HA 0.561 5.301 4.740 -0.000 0.000 0.249 133 N C -1.043 174.423 175.510 -0.074 0.000 1.003 133 N CA -0.513 52.478 53.050 -0.098 0.000 0.942 133 N CB 0.785 39.207 38.487 -0.108 0.000 1.115 133 N HN 0.579 nan 8.380 nan 0.000 0.505 134 L N 3.242 124.438 121.223 -0.046 0.000 2.325 134 L HA 0.718 5.058 4.340 -0.000 0.000 0.278 134 L C -0.226 176.532 176.870 -0.187 0.000 1.023 134 L CA -0.748 54.055 54.840 -0.061 0.000 0.811 134 L CB 1.769 43.865 42.059 0.063 0.000 1.249 134 L HN 0.247 nan 8.230 nan 0.000 0.431 135 V N 2.470 122.234 119.914 -0.250 0.000 3.258 135 V HA 0.488 4.608 4.120 -0.000 0.000 0.299 135 V C -0.990 174.958 176.094 -0.243 0.000 1.376 135 V CA -0.696 61.420 62.300 -0.306 0.000 1.063 135 V CB 2.897 34.373 31.823 -0.579 0.000 1.103 135 V HN 0.746 nan 8.190 nan 0.000 0.451 136 R N 2.454 122.838 120.500 -0.193 0.000 2.549 136 R HA 0.410 4.750 4.340 -0.000 0.000 0.267 136 R C -1.864 174.421 176.300 -0.026 0.000 1.045 136 R CA -1.265 54.728 56.100 -0.178 0.000 1.115 136 R CB 0.700 30.775 30.300 -0.374 0.000 1.121 136 R HN 0.550 nan 8.270 nan 0.000 0.543 137 P HA -0.253 nan 4.420 nan 0.000 0.223 137 P C 0.398 177.770 177.300 0.121 0.000 0.816 137 P CA 1.417 64.550 63.100 0.056 0.000 1.074 137 P CB -0.235 31.500 31.700 0.057 0.000 0.700 138 G N -1.623 107.271 108.800 0.157 0.000 2.909 138 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.269 138 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.269 138 G C 0.367 175.375 174.900 0.179 0.000 0.726 138 G CA -0.065 45.111 45.100 0.127 0.000 2.082 138 G HN 0.274 nan 8.290 nan 0.000 0.588 139 Y N 1.340 121.669 120.300 0.049 0.000 2.475 139 Y HA 0.037 4.587 4.550 -0.000 0.000 0.289 139 Y C 2.527 178.439 175.900 0.020 0.000 1.121 139 Y CA 0.403 58.529 58.100 0.042 0.000 1.257 139 Y CB 0.058 38.533 38.460 0.024 0.000 1.026 139 Y HN 0.434 nan 8.280 nan 0.000 0.555 140 R N -0.203 120.306 120.500 0.016 0.000 2.170 140 R HA -0.159 4.181 4.340 -0.000 0.000 0.242 140 R C 1.664 177.890 176.300 -0.123 0.000 1.145 140 R CA 1.679 57.741 56.100 -0.063 0.000 0.984 140 R CB -0.525 29.771 30.300 -0.006 0.000 0.869 140 R HN 0.301 nan 8.270 nan 0.000 0.455 141 V N 0.643 120.495 119.914 -0.103 0.000 2.527 141 V HA -0.251 3.869 4.120 -0.000 0.000 0.255 141 V C 2.016 178.022 176.094 -0.146 0.000 1.081 141 V CA 2.013 64.252 62.300 -0.101 0.000 1.092 141 V CB -0.479 31.299 31.823 -0.076 0.000 0.673 141 V HN 0.582 nan 8.190 nan 0.000 0.470 142 A N -1.934 120.730 122.820 -0.259 0.000 2.431 142 A HA 0.222 4.542 4.320 -0.000 0.000 0.239 142 A C 1.707 179.123 177.584 -0.280 0.000 1.230 142 A CA -0.042 51.828 52.037 -0.277 0.000 0.928 142 A CB 0.169 18.954 19.000 -0.357 0.000 1.006 142 A HN 0.316 nan 8.150 nan 0.000 0.520 143 K N 0.357 120.604 120.400 -0.256 0.000 2.402 143 K HA 0.122 4.442 4.320 -0.000 0.000 0.203 143 K C 0.501 177.045 176.600 -0.093 0.000 1.077 143 K CA 0.023 56.209 56.287 -0.168 0.000 1.051 143 K CB 0.579 32.984 32.500 -0.158 0.000 0.907 143 K HN 0.754 nan 8.250 nan 0.000 0.554 144 R N 0.520 120.967 120.500 -0.087 0.000 2.543 144 R HA 0.270 4.610 4.340 -0.000 0.000 0.268 144 R C -0.094 176.176 176.300 -0.050 0.000 1.067 144 R CA -0.429 55.637 56.100 -0.056 0.000 1.142 144 R CB 0.611 30.881 30.300 -0.049 0.000 1.110 144 R HN -0.318 nan 8.270 nan 0.000 0.549 145 D N 0.563 120.941 120.400 -0.037 0.000 2.120 145 D HA -0.026 4.614 4.640 -0.000 0.000 0.202 145 D C -0.175 176.107 176.300 -0.030 0.000 0.972 145 D CA 1.295 55.276 54.000 -0.032 0.000 0.837 145 D CB 0.138 40.923 40.800 -0.024 0.000 0.989 145 D HN 0.402 nan 8.370 nan 0.000 0.469 146 K N 0.704 121.087 120.400 -0.028 0.000 2.298 146 K HA 0.448 4.768 4.320 -0.000 0.000 0.280 146 K C 0.383 176.966 176.600 -0.029 0.000 1.032 146 K CA 0.009 56.281 56.287 -0.025 0.000 0.958 146 K CB 1.106 33.593 32.500 -0.021 0.000 0.978 146 K HN -0.002 nan 8.250 nan 0.000 0.472 147 A N 1.933 124.737 122.820 -0.027 0.000 2.500 147 A HA -0.211 4.109 4.320 -0.000 0.000 0.296 147 A C 0.624 178.187 177.584 -0.036 0.000 1.469 147 A CA 0.960 52.980 52.037 -0.028 0.000 0.793 147 A CB -2.196 16.790 19.000 -0.025 0.000 1.042 147 A HN 0.811 nan 8.150 nan 0.000 0.409 148 S N -1.262 114.413 115.700 -0.042 0.000 2.587 148 S HA 0.661 5.131 4.470 -0.000 0.000 0.260 148 S C 0.145 174.713 174.600 -0.053 0.000 1.353 148 S CA 0.453 58.619 58.200 -0.056 0.000 0.995 148 S CB 1.133 64.294 63.200 -0.064 0.000 0.912 148 S HN 1.214 nan 8.310 nan 0.000 0.568 149 R N -0.504 119.957 120.500 -0.064 0.000 2.664 149 R HA 0.464 4.804 4.340 -0.000 0.000 0.266 149 R C -1.194 175.071 176.300 -0.059 0.000 1.046 149 R CA -0.153 55.916 56.100 -0.051 0.000 0.885 149 R CB 1.965 32.239 30.300 -0.044 0.000 1.254 149 R HN 0.825 nan 8.270 nan 0.000 0.465 150 S N 3.592 119.269 115.700 -0.037 0.000 2.505 150 S HA 0.326 4.796 4.470 -0.000 0.000 0.276 150 S C 0.295 174.894 174.600 -0.003 0.000 1.274 150 S CA -0.622 57.564 58.200 -0.024 0.000 1.053 150 S CB 0.187 63.384 63.200 -0.006 0.000 0.919 150 S HN 0.421 nan 8.310 nan 0.000 0.490 151 I N 6.827 127.410 120.570 0.020 0.000 2.742 151 I HA 0.103 4.273 4.170 -0.000 0.000 0.287 151 I C -1.786 174.381 176.117 0.085 0.000 1.186 151 I CA -1.774 59.572 61.300 0.077 0.000 1.417 151 I CB -0.624 37.487 38.000 0.185 0.000 1.377 151 I HN 0.488 nan 8.210 nan 0.000 0.556 152 P HA 0.017 nan 4.420 nan 0.000 0.267 152 P C 1.104 178.463 177.300 0.097 0.000 1.200 152 P CA 0.097 63.237 63.100 0.067 0.000 0.772 152 P CB 0.379 32.107 31.700 0.048 0.000 0.855 153 T N -0.760 113.838 114.554 0.072 0.000 2.946 153 T HA -0.158 4.192 4.350 -0.000 0.000 0.271 153 T C 1.074 175.821 174.700 0.077 0.000 1.104 153 T CA 1.178 63.320 62.100 0.070 0.000 1.114 153 T CB -0.454 68.444 68.868 0.050 0.000 0.867 153 T HN 0.252 nan 8.240 nan 0.000 0.513 154 K N 0.037 120.493 120.400 0.092 0.000 2.305 154 K HA 0.147 4.467 4.320 -0.000 0.000 0.199 154 K C 1.816 178.502 176.600 0.144 0.000 1.047 154 K CA 0.633 56.979 56.287 0.100 0.000 0.976 154 K CB -0.201 32.356 32.500 0.095 0.000 0.765 154 K HN 0.464 nan 8.250 nan 0.000 0.474 155 H N 0.014 119.109 119.070 0.041 0.000 2.622 155 H HA 0.252 4.808 4.556 -0.000 0.000 0.269 155 H C -0.247 175.109 175.328 0.047 0.000 0.977 155 H CA -0.137 55.938 56.048 0.045 0.000 1.179 155 H CB 0.504 30.296 29.762 0.050 0.000 1.458 155 H HN -0.172 nan 8.280 nan 0.000 0.531 156 R N 1.046 121.599 120.500 0.089 0.000 2.491 156 R HA 0.078 4.418 4.340 -0.000 0.000 0.283 156 R C -0.348 175.947 176.300 -0.008 0.000 1.072 156 R CA -0.634 55.496 56.100 0.050 0.000 1.048 156 R CB 0.695 31.038 30.300 0.071 0.000 0.983 156 R HN 0.168 nan 8.270 nan 0.000 0.450 157 L N 2.798 124.001 121.223 -0.033 0.000 2.467 157 L HA 0.084 4.424 4.340 -0.000 0.000 0.270 157 L C -0.325 176.552 176.870 0.012 0.000 1.205 157 L CA 0.396 55.214 54.840 -0.036 0.000 0.828 157 L CB 0.429 42.455 42.059 -0.054 0.000 1.101 157 L HN 0.540 nan 8.230 nan 0.000 0.479 158 N N 3.372 122.083 118.700 0.019 0.000 2.362 158 N HA 0.517 5.257 4.740 -0.000 0.000 0.299 158 N C -2.204 173.336 175.510 0.050 0.000 1.170 158 N CA -1.305 51.765 53.050 0.034 0.000 0.825 158 N CB 0.940 39.438 38.487 0.019 0.000 1.299 158 N HN 0.312 nan 8.380 nan 0.000 0.502 159 P HA -0.200 nan 4.420 nan 0.000 0.215 159 P C 0.695 177.943 177.300 -0.086 0.000 1.157 159 P CA 1.697 64.819 63.100 0.037 0.000 0.874 159 P CB 0.151 31.868 31.700 0.029 0.000 0.790 160 A N -0.083 122.697 122.820 -0.068 0.000 1.877 160 A HA -0.220 4.100 4.320 -0.000 0.000 0.216 160 A C 2.036 179.588 177.584 -0.052 0.000 1.186 160 A CA 2.016 54.001 52.037 -0.086 0.000 0.620 160 A CB -1.490 17.480 19.000 -0.049 0.000 0.822 160 A HN 0.120 nan 8.150 nan 0.000 0.443 161 D N -0.092 120.302 120.400 -0.009 0.000 2.263 161 D HA -0.017 4.623 4.640 -0.000 0.000 0.208 161 D C 2.048 178.383 176.300 0.059 0.000 0.971 161 D CA 1.250 55.261 54.000 0.020 0.000 0.867 161 D CB -0.088 40.719 40.800 0.011 0.000 0.929 161 D HN 0.479 nan 8.370 nan 0.000 0.492 162 A N 0.618 123.476 122.820 0.064 0.000 1.861 162 A HA -0.034 4.286 4.320 -0.000 0.000 0.212 162 A C 2.515 180.170 177.584 0.119 0.000 1.199 162 A CA 0.447 52.584 52.037 0.168 0.000 0.613 162 A CB -0.650 18.514 19.000 0.274 0.000 0.846 162 A HN 0.077 nan 8.150 nan 0.000 0.446 163 V N 0.562 120.388 119.914 -0.148 0.000 2.317 163 V HA -0.333 3.787 4.120 -0.000 0.000 0.251 163 V C 2.969 178.991 176.094 -0.120 0.000 1.065 163 V CA 2.131 64.228 62.300 -0.340 0.000 1.049 163 V CB -1.516 29.993 31.823 -0.524 0.000 0.651 163 V HN 0.628 nan 8.190 nan 0.000 0.450 164 A N 0.095 122.886 122.820 -0.048 0.000 1.827 164 A HA -0.260 4.060 4.320 -0.000 0.000 0.215 164 A C 2.061 179.679 177.584 0.057 0.000 1.212 164 A CA 2.123 54.162 52.037 0.002 0.000 0.624 164 A CB -1.064 17.956 19.000 0.032 0.000 0.853 164 A HN 0.492 nan 8.150 nan 0.000 0.450 165 F N 0.893 120.839 119.950 -0.007 0.000 2.060 165 F HA -0.335 4.192 4.527 -0.000 0.000 0.293 165 F C 1.981 177.798 175.800 0.029 0.000 1.096 165 F CA 2.357 60.368 58.000 0.019 0.000 1.241 165 F CB -0.576 38.443 39.000 0.033 0.000 0.959 165 F HN 0.265 nan 8.300 nan 0.000 0.499 166 I N -0.013 120.506 120.570 -0.084 0.000 2.113 166 I HA -0.294 3.876 4.170 -0.000 0.000 0.238 166 I C 2.489 178.506 176.117 -0.165 0.000 1.070 166 I CA 1.922 63.114 61.300 -0.180 0.000 1.332 166 I CB -0.919 37.069 38.000 -0.021 0.000 1.044 166 I HN 0.248 nan 8.210 nan 0.000 0.402 167 E N 0.752 120.887 120.200 -0.107 0.000 2.171 167 E HA -0.279 4.071 4.350 -0.000 0.000 0.197 167 E C 1.785 178.332 176.600 -0.089 0.000 0.997 167 E CA 1.337 57.681 56.400 -0.094 0.000 0.810 167 E CB -0.039 29.605 29.700 -0.093 0.000 0.738 167 E HN 0.288 nan 8.360 nan 0.000 0.467 168 S N -0.278 115.358 115.700 -0.108 0.000 2.906 168 S HA 0.020 4.490 4.470 -0.000 0.000 0.234 168 S C -0.726 173.808 174.600 -0.111 0.000 0.973 168 S CA 0.359 58.502 58.200 -0.096 0.000 1.036 168 S CB -0.208 62.949 63.200 -0.072 0.000 0.798 168 S HN 0.169 nan 8.310 nan 0.000 0.498 169 T N 1.988 116.498 114.554 -0.073 0.000 3.424 169 T HA 0.226 4.576 4.350 -0.000 0.000 0.293 169 T C -1.548 173.321 174.700 0.281 0.000 0.788 169 T CA -0.537 61.613 62.100 0.084 0.000 1.337 169 T CB -0.043 68.763 68.868 -0.103 0.000 0.948 169 T HN 0.248 nan 8.240 nan 0.000 0.534 170 Y N 0.936 121.176 120.300 -0.100 0.000 3.380 170 Y HA -0.171 4.379 4.550 -0.000 0.000 0.211 170 Y C 0.414 176.264 175.900 -0.084 0.000 1.394 170 Y CA 0.882 58.934 58.100 -0.081 0.000 1.479 170 Y CB -2.212 36.206 38.460 -0.071 0.000 1.483 170 Y HN 0.995 nan 8.280 nan 0.000 0.566 171 D N -3.908 116.497 120.400 0.008 0.000 2.926 171 D HA 0.592 5.232 4.640 -0.000 0.000 0.321 171 D C -1.126 175.143 176.300 -0.053 0.000 1.325 171 D CA -0.563 53.420 54.000 -0.028 0.000 0.735 171 D CB 0.574 41.352 40.800 -0.037 0.000 1.291 171 D HN -0.018 nan 8.370 nan 0.000 0.445 172 V N -0.506 119.373 119.914 -0.058 0.000 3.229 172 V HA 0.630 4.750 4.120 -0.000 0.000 0.310 172 V C 0.776 176.828 176.094 -0.070 0.000 1.206 172 V CA -0.310 61.953 62.300 -0.061 0.000 1.051 172 V CB 1.306 33.098 31.823 -0.051 0.000 1.183 172 V HN 0.877 nan 8.190 nan 0.000 0.466 173 E N -0.212 119.944 120.200 -0.072 0.000 3.400 173 E HA 0.375 4.725 4.350 -0.000 0.000 0.416 173 E C 0.063 176.632 176.600 -0.052 0.000 0.439 173 E CA -0.455 55.894 56.400 -0.086 0.000 2.569 173 E CB -0.155 29.473 29.700 -0.119 0.000 2.190 173 E HN 0.210 nan 8.360 nan 0.000 0.497 174 V N 0.000 119.880 119.914 -0.057 0.000 2.409 174 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 174 V CA 0.000 62.286 62.300 -0.022 0.000 1.235 174 V CB 0.000 31.805 31.823 -0.030 0.000 1.184 174 V HN 0.000 nan 8.190 nan 0.000 0.556