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 1hjr_1_C DATA FIRST_RESID 1 DATA SEQUENCE AIILGIDPGS RVTGYGVIRQ VGRQLSYLGS GCIRTKVDDL PSRLKLIYAG DATA SEQUENCE VTEIITQFQP DYFAIEQVFM AKNADSALKL GQARGVAIVA AVNQELPVFE DATA SEQUENCE YAARQVKQTV VGIGSAEKSQ VQHMVRTLLK LPANPQADAA DALAIAITHC DATA SEQUENCE HVSQNAMQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.652 177.584 0.113 0.000 1.274 1 A CA 0.000 52.135 52.037 0.163 0.000 0.836 1 A CB 0.000 19.058 19.000 0.096 0.000 0.831 2 I N 2.040 122.659 120.570 0.081 0.000 2.389 2 I HA 0.509 4.679 4.170 0.001 0.000 0.288 2 I C -1.485 174.663 176.117 0.052 0.000 0.999 2 I CA -0.963 60.364 61.300 0.045 0.000 1.129 2 I CB 1.737 39.753 38.000 0.027 0.000 1.288 2 I HN 0.193 nan 8.210 nan 0.000 0.444 3 I N 7.288 127.880 120.570 0.036 0.000 2.433 3 I HA 0.339 4.509 4.170 0.001 0.000 0.292 3 I C -0.520 175.568 176.117 -0.050 0.000 1.001 3 I CA -0.610 60.698 61.300 0.013 0.000 1.119 3 I CB 1.606 39.622 38.000 0.027 0.000 1.289 3 I HN 0.298 nan 8.210 nan 0.000 0.438 4 L N 5.623 126.818 121.223 -0.046 0.000 2.307 4 L HA 0.914 5.255 4.340 0.001 0.000 0.282 4 L C 0.102 176.872 176.870 -0.167 0.000 1.051 4 L CA 0.149 54.947 54.840 -0.071 0.000 0.804 4 L CB 1.219 43.300 42.059 0.037 0.000 1.197 4 L HN 0.687 nan 8.230 nan 0.000 0.431 5 G N 5.586 114.292 108.800 -0.157 0.000 2.683 5 G HA2 0.628 4.589 3.960 0.001 0.000 0.299 5 G HA3 0.628 4.589 3.960 0.001 0.000 0.299 5 G C -1.601 173.212 174.900 -0.146 0.000 1.432 5 G CA -0.312 44.689 45.100 -0.166 0.000 0.978 5 G HN 0.663 nan 8.290 nan 0.000 0.513 6 I N 1.853 122.288 120.570 -0.225 0.000 2.466 6 I HA 0.333 4.503 4.170 0.001 0.000 0.289 6 I C -1.395 174.688 176.117 -0.058 0.000 1.026 6 I CA -0.754 60.483 61.300 -0.106 0.000 1.078 6 I CB 2.614 40.534 38.000 -0.133 0.000 1.249 6 I HN 0.447 nan 8.210 nan 0.000 0.429 7 D N 9.491 129.887 120.400 -0.007 0.000 2.479 7 D HA 0.364 5.005 4.640 0.001 0.000 0.247 7 D C -2.570 173.745 176.300 0.025 0.000 1.119 7 D CA -2.033 51.969 54.000 0.002 0.000 0.922 7 D CB 1.007 41.803 40.800 -0.007 0.000 1.014 7 D HN 0.104 nan 8.370 nan 0.000 0.510 8 P HA 0.562 nan 4.420 nan 0.000 0.282 8 P C -0.078 177.246 177.300 0.040 0.000 1.259 8 P CA -0.324 62.809 63.100 0.054 0.000 0.826 8 P CB 2.254 33.999 31.700 0.076 0.000 1.064 9 G N -0.166 108.659 108.800 0.043 0.000 2.619 9 G HA2 0.363 4.324 3.960 0.001 0.000 0.305 9 G HA3 0.363 4.324 3.960 0.001 0.000 0.305 9 G C 0.512 175.433 174.900 0.035 0.000 1.330 9 G CA -0.258 44.860 45.100 0.031 0.000 0.789 9 G HN 0.334 nan 8.290 nan 0.000 0.487 10 S N 0.218 115.934 115.700 0.026 0.000 2.404 10 S HA -0.139 4.331 4.470 0.001 0.000 0.216 10 S C 2.280 176.897 174.600 0.029 0.000 1.039 10 S CA 1.575 59.790 58.200 0.026 0.000 1.062 10 S CB -0.458 62.754 63.200 0.019 0.000 1.046 10 S HN 0.609 nan 8.310 nan 0.000 0.415 11 R N 0.779 121.294 120.500 0.025 0.000 2.082 11 R HA 0.065 4.405 4.340 0.001 0.000 0.234 11 R C 0.780 177.099 176.300 0.032 0.000 1.136 11 R CA 1.410 57.525 56.100 0.025 0.000 0.935 11 R CB -0.490 29.821 30.300 0.018 0.000 0.842 11 R HN 0.487 nan 8.270 nan 0.000 0.430 12 V N -2.575 117.359 119.914 0.034 0.000 2.969 12 V HA 0.431 4.551 4.120 0.001 0.000 0.304 12 V C -1.060 175.063 176.094 0.049 0.000 1.192 12 V CA -0.899 61.428 62.300 0.044 0.000 0.962 12 V CB 2.268 34.114 31.823 0.038 0.000 1.045 12 V HN 0.086 nan 8.190 nan 0.000 0.428 13 T N 3.651 118.248 114.554 0.071 0.000 2.771 13 T HA 0.777 5.127 4.350 0.001 0.000 0.281 13 T C 0.278 175.041 174.700 0.105 0.000 0.982 13 T CA 0.488 62.639 62.100 0.085 0.000 0.978 13 T CB 0.414 69.343 68.868 0.102 0.000 0.930 13 T HN 1.661 nan 8.240 nan 0.000 0.447 14 G N 3.094 111.936 108.800 0.071 0.000 2.462 14 G HA2 0.663 4.624 3.960 0.001 0.000 0.319 14 G HA3 0.663 4.624 3.960 0.001 0.000 0.319 14 G C -1.485 173.473 174.900 0.097 0.000 1.171 14 G CA -0.831 44.288 45.100 0.032 0.000 0.920 14 G HN 0.867 nan 8.290 nan 0.000 0.499 15 Y N -1.930 118.365 120.300 -0.008 0.000 2.504 15 Y HA 0.728 5.278 4.550 0.000 0.000 0.344 15 Y C -0.217 175.640 175.900 -0.071 0.000 1.023 15 Y CA -1.743 56.334 58.100 -0.039 0.000 1.020 15 Y CB 1.583 40.034 38.460 -0.015 0.000 1.282 15 Y HN 0.797 nan 8.280 nan 0.000 0.454 16 G N 2.081 110.913 108.800 0.054 0.000 2.760 16 G HA2 0.557 4.517 3.960 0.001 0.000 0.285 16 G HA3 0.557 4.517 3.960 0.001 0.000 0.285 16 G C -2.016 172.821 174.900 -0.105 0.000 1.496 16 G CA -0.938 44.136 45.100 -0.043 0.000 1.026 16 G HN 0.663 nan 8.290 nan 0.000 0.536 17 V N 3.898 123.654 119.914 -0.263 0.000 2.417 17 V HA 0.756 4.876 4.120 0.001 0.000 0.291 17 V C 0.234 176.120 176.094 -0.347 0.000 1.024 17 V CA -0.685 61.364 62.300 -0.418 0.000 0.861 17 V CB 0.909 32.143 31.823 -0.982 0.000 0.985 17 V HN 0.862 nan 8.190 nan 0.000 0.436 18 I N 2.609 123.069 120.570 -0.183 0.000 2.918 18 I HA 0.804 4.974 4.170 0.001 0.000 0.301 18 I C -0.695 175.407 176.117 -0.025 0.000 1.312 18 I CA -1.131 60.117 61.300 -0.087 0.000 1.007 18 I CB 2.464 40.456 38.000 -0.014 0.000 1.281 18 I HN 0.695 nan 8.210 nan 0.000 0.440 19 R N 3.460 123.963 120.500 0.005 0.000 2.758 19 R HA 0.649 4.989 4.340 0.001 0.000 0.265 19 R C -0.985 175.340 176.300 0.040 0.000 1.016 19 R CA -0.858 55.261 56.100 0.032 0.000 1.040 19 R CB 1.235 31.556 30.300 0.036 0.000 1.152 19 R HN 0.765 nan 8.270 nan 0.000 0.503 20 Q N 1.699 121.529 119.800 0.050 0.000 2.295 20 Q HA 0.207 4.548 4.340 0.001 0.000 0.259 20 Q C -1.709 174.318 176.000 0.044 0.000 0.966 20 Q CA -0.693 55.136 55.803 0.044 0.000 0.763 20 Q CB 2.350 31.114 28.738 0.043 0.000 1.283 20 Q HN 0.621 nan 8.270 nan 0.000 0.445 21 V N 3.527 123.461 119.914 0.034 0.000 2.284 21 V HA 0.410 4.531 4.120 0.001 0.000 0.260 21 V C 1.496 177.605 176.094 0.024 0.000 1.084 21 V CA 0.305 62.624 62.300 0.031 0.000 0.894 21 V CB -0.149 31.690 31.823 0.027 0.000 1.119 21 V HN 1.026 nan 8.190 nan 0.000 0.484 22 G N 5.511 114.326 108.800 0.025 0.000 4.116 22 G HA2 -0.429 3.532 3.960 0.001 0.000 0.257 22 G HA3 -0.429 3.532 3.960 0.001 0.000 0.257 22 G C 1.142 176.048 174.900 0.011 0.000 1.857 22 G CA 1.735 46.845 45.100 0.016 0.000 1.973 22 G HN 0.627 nan 8.290 nan 0.000 0.865 23 R N -0.690 119.817 120.500 0.012 0.000 2.544 23 R HA 0.324 4.664 4.340 0.001 0.000 0.303 23 R C 0.890 177.196 176.300 0.010 0.000 0.939 23 R CA 0.110 56.216 56.100 0.009 0.000 1.102 23 R CB 0.452 30.756 30.300 0.007 0.000 1.440 23 R HN 0.359 nan 8.270 nan 0.000 0.532 24 Q N 1.907 121.716 119.800 0.014 0.000 2.472 24 Q HA 0.119 4.460 4.340 0.001 0.000 0.227 24 Q C -0.806 175.207 176.000 0.021 0.000 1.156 24 Q CA -0.351 55.462 55.803 0.016 0.000 0.924 24 Q CB 0.430 29.178 28.738 0.018 0.000 1.354 24 Q HN 0.035 nan 8.270 nan 0.000 0.525 25 L N 2.222 123.456 121.223 0.018 0.000 2.483 25 L HA 0.113 4.453 4.340 0.001 0.000 0.276 25 L C -0.076 176.816 176.870 0.037 0.000 1.213 25 L CA 0.888 55.743 54.840 0.024 0.000 0.843 25 L CB 1.189 43.255 42.059 0.013 0.000 1.107 25 L HN 0.529 nan 8.230 nan 0.000 0.487 26 S N 3.168 118.898 115.700 0.051 0.000 2.652 26 S HA 0.233 4.704 4.470 0.001 0.000 0.273 26 S C -1.230 173.431 174.600 0.103 0.000 1.172 26 S CA -0.700 57.544 58.200 0.073 0.000 1.009 26 S CB 0.113 63.346 63.200 0.055 0.000 1.094 26 S HN 0.415 nan 8.310 nan 0.000 0.471 27 Y N 6.579 126.874 120.300 -0.008 0.000 2.496 27 Y HA 0.354 4.904 4.550 0.001 0.000 0.334 27 Y C 0.735 176.640 175.900 0.008 0.000 1.080 27 Y CA 0.222 58.312 58.100 -0.016 0.000 1.355 27 Y CB 0.414 38.861 38.460 -0.021 0.000 1.193 27 Y HN 0.741 nan 8.280 nan 0.000 0.523 28 L N 4.759 125.771 121.223 -0.352 0.000 2.269 28 L HA 0.429 4.770 4.340 0.001 0.000 0.200 28 L C 0.912 177.445 176.870 -0.562 0.000 1.069 28 L CA 0.826 55.485 54.840 -0.301 0.000 0.804 28 L CB -0.230 41.727 42.059 -0.171 0.000 0.987 28 L HN 0.841 nan 8.230 nan 0.000 0.468 29 G N -0.402 107.749 108.800 -1.083 0.000 2.384 29 G HA2 0.347 4.308 3.960 0.001 0.000 0.300 29 G HA3 0.347 4.308 3.960 0.001 0.000 0.300 29 G C -1.406 173.156 174.900 -0.564 0.000 1.582 29 G CA 0.162 44.783 45.100 -0.799 0.000 0.875 29 G HN 0.131 nan 8.290 nan 0.000 0.628 30 S N -0.652 114.918 115.700 -0.218 0.000 2.651 30 S HA 1.033 5.504 4.470 0.001 0.000 0.279 30 S C 0.000 174.188 174.600 -0.686 0.000 1.148 30 S CA 0.387 58.414 58.200 -0.289 0.000 0.837 30 S CB 2.011 65.204 63.200 -0.012 0.000 1.138 30 S HN 2.717 nan 8.310 nan 0.000 0.478 31 G N -0.782 107.268 108.800 -1.250 0.000 2.316 31 G HA2 0.460 4.420 3.960 0.001 0.000 0.296 31 G HA3 0.460 4.420 3.960 0.001 0.000 0.296 31 G C -1.785 172.654 174.900 -0.767 0.000 1.399 31 G CA -0.260 44.197 45.100 -1.072 0.000 0.833 31 G HN 1.177 nan 8.290 nan 0.000 0.565 32 C N 0.518 119.680 119.300 -0.230 0.000 2.346 32 C HA 0.582 5.043 4.460 0.001 0.000 0.326 32 C C 0.591 175.653 174.990 0.119 0.000 1.224 32 C CA -0.463 58.547 59.018 -0.015 0.000 1.408 32 C CB -0.166 27.555 27.740 -0.031 0.000 2.089 32 C HN 0.629 nan 8.230 nan 0.000 0.456 33 I N 4.091 124.774 120.570 0.187 0.000 2.533 33 I HA 0.183 4.353 4.170 0.001 0.000 0.284 33 I C 0.678 176.854 176.117 0.098 0.000 1.109 33 I CA 0.591 61.988 61.300 0.161 0.000 1.412 33 I CB 0.493 38.589 38.000 0.161 0.000 1.396 33 I HN 0.626 nan 8.210 nan 0.000 0.543 34 R N 3.569 124.117 120.500 0.080 0.000 2.312 34 R HA 0.308 4.649 4.340 0.001 0.000 0.310 34 R C -0.308 176.022 176.300 0.051 0.000 1.064 34 R CA -0.584 55.550 56.100 0.057 0.000 0.983 34 R CB 0.223 30.550 30.300 0.046 0.000 1.139 34 R HN 0.630 nan 8.270 nan 0.000 0.536 35 T N -0.648 113.936 114.554 0.050 0.000 3.315 35 T HA 0.239 4.589 4.350 0.001 0.000 0.275 35 T C 0.628 175.350 174.700 0.035 0.000 1.598 35 T CA -0.777 61.350 62.100 0.045 0.000 1.368 35 T CB 0.535 69.435 68.868 0.053 0.000 1.079 35 T HN 0.451 nan 8.240 nan 0.000 0.703 36 K N 0.864 121.282 120.400 0.030 0.000 2.103 36 K HA 0.138 4.458 4.320 0.001 0.000 0.204 36 K C 0.719 177.332 176.600 0.021 0.000 1.052 36 K CA 0.222 56.524 56.287 0.024 0.000 0.945 36 K CB -0.265 32.247 32.500 0.021 0.000 0.722 36 K HN 0.501 nan 8.250 nan 0.000 0.443 37 V N 3.655 123.581 119.914 0.021 0.000 2.902 37 V HA -0.215 3.905 4.120 0.001 0.000 0.297 37 V C 1.366 177.470 176.094 0.016 0.000 1.230 37 V CA 0.761 63.071 62.300 0.017 0.000 1.344 37 V CB 0.161 31.994 31.823 0.017 0.000 0.889 37 V HN 0.518 nan 8.190 nan 0.000 0.515 38 D N 2.245 122.652 120.400 0.013 0.000 2.104 38 D HA -0.169 4.471 4.640 0.001 0.000 0.194 38 D C 0.729 177.035 176.300 0.010 0.000 0.994 38 D CA 1.082 55.089 54.000 0.011 0.000 0.830 38 D CB -0.131 40.675 40.800 0.009 0.000 0.959 38 D HN 0.745 nan 8.370 nan 0.000 0.452 39 D N -0.369 120.037 120.400 0.009 0.000 2.443 39 D HA 0.022 4.662 4.640 0.001 0.000 0.239 39 D C 0.885 177.191 176.300 0.009 0.000 1.136 39 D CA -0.211 53.794 54.000 0.008 0.000 0.879 39 D CB 1.044 41.848 40.800 0.006 0.000 1.195 39 D HN -0.003 nan 8.370 nan 0.000 0.443 40 L N 6.025 127.252 121.223 0.008 0.000 2.071 40 L HA 0.204 4.545 4.340 0.001 0.000 0.201 40 L C -1.181 175.694 176.870 0.008 0.000 1.076 40 L CA 0.758 55.604 54.840 0.010 0.000 0.755 40 L CB -0.901 41.164 42.059 0.009 0.000 0.915 40 L HN 0.481 nan 8.230 nan 0.000 0.445 41 P HA -0.254 nan 4.420 nan 0.000 0.219 41 P C 1.701 178.998 177.300 -0.004 0.000 1.159 41 P CA 2.632 65.728 63.100 -0.008 0.000 0.944 41 P CB -0.158 31.535 31.700 -0.012 0.000 0.792 42 S N -0.831 114.869 115.700 0.000 0.000 2.400 42 S HA -0.210 4.260 4.470 0.001 0.000 0.232 42 S C 1.943 176.554 174.600 0.019 0.000 1.025 42 S CA 1.497 59.700 58.200 0.007 0.000 0.993 42 S CB -0.784 62.420 63.200 0.007 0.000 0.808 42 S HN 0.347 nan 8.310 nan 0.000 0.478 43 R N 1.506 122.019 120.500 0.021 0.000 2.090 43 R HA 0.093 4.433 4.340 0.001 0.000 0.228 43 R C 1.989 178.314 176.300 0.042 0.000 1.110 43 R CA 0.945 57.064 56.100 0.032 0.000 0.973 43 R CB -0.546 29.771 30.300 0.028 0.000 0.869 43 R HN 0.342 nan 8.270 nan 0.000 0.440 44 L N 1.055 122.299 121.223 0.036 0.000 2.141 44 L HA -0.087 4.253 4.340 0.001 0.000 0.209 44 L C 2.639 179.545 176.870 0.060 0.000 1.094 44 L CA 1.418 56.286 54.840 0.047 0.000 0.763 44 L CB -0.473 41.602 42.059 0.027 0.000 0.908 44 L HN 0.226 nan 8.230 nan 0.000 0.437 45 K N 1.166 121.585 120.400 0.031 0.000 2.026 45 K HA -0.172 4.148 4.320 0.001 0.000 0.208 45 K C 2.008 178.659 176.600 0.086 0.000 1.048 45 K CA 1.555 57.858 56.287 0.026 0.000 0.929 45 K CB -0.349 32.152 32.500 0.001 0.000 0.713 45 K HN 0.127 nan 8.250 nan 0.000 0.439 46 L N 0.391 121.657 121.223 0.071 0.000 2.046 46 L HA -0.131 4.209 4.340 0.001 0.000 0.208 46 L C 2.396 179.326 176.870 0.101 0.000 1.077 46 L CA 1.235 56.121 54.840 0.078 0.000 0.747 46 L CB -0.373 41.721 42.059 0.059 0.000 0.896 46 L HN 0.226 nan 8.230 nan 0.000 0.432 47 I N -1.349 119.285 120.570 0.108 0.000 2.113 47 I HA -0.410 3.760 4.170 0.001 0.000 0.242 47 I C 2.514 178.710 176.117 0.132 0.000 1.064 47 I CA 1.840 63.209 61.300 0.116 0.000 1.320 47 I CB -0.439 37.632 38.000 0.118 0.000 1.028 47 I HN 0.198 nan 8.210 nan 0.000 0.406 48 Y N 1.262 121.575 120.300 0.021 0.000 2.145 48 Y HA -0.271 4.280 4.550 0.002 0.000 0.286 48 Y C 2.539 178.438 175.900 -0.002 0.000 1.145 48 Y CA 1.564 59.668 58.100 0.006 0.000 1.148 48 Y CB -0.381 38.077 38.460 -0.003 0.000 0.981 48 Y HN 0.134 nan 8.280 nan 0.000 0.507 49 A N -0.225 122.737 122.820 0.238 0.000 1.902 49 A HA -0.117 4.203 4.320 0.001 0.000 0.217 49 A C 2.452 180.062 177.584 0.044 0.000 1.181 49 A CA 1.812 53.932 52.037 0.140 0.000 0.623 49 A CB -1.628 17.439 19.000 0.112 0.000 0.818 49 A HN 0.573 nan 8.150 nan 0.000 0.443 50 G N -0.533 108.290 108.800 0.038 0.000 2.434 50 G HA2 -0.059 3.902 3.960 0.001 0.000 0.214 50 G HA3 -0.059 3.902 3.960 0.001 0.000 0.214 50 G C 1.531 176.400 174.900 -0.052 0.000 1.202 50 G CA 1.240 46.341 45.100 0.002 0.000 0.788 50 G HN 0.301 nan 8.290 nan 0.000 0.539 51 V N 1.710 121.599 119.914 -0.042 0.000 2.231 51 V HA -0.237 3.883 4.120 0.001 0.000 0.248 51 V C 3.321 179.350 176.094 -0.109 0.000 1.054 51 V CA 2.648 64.914 62.300 -0.056 0.000 1.015 51 V CB -1.362 30.442 31.823 -0.031 0.000 0.638 51 V HN 0.644 nan 8.190 nan 0.000 0.444 52 T N -0.590 113.848 114.554 -0.192 0.000 3.025 52 T HA -0.228 4.122 4.350 0.001 0.000 0.270 52 T C 1.638 176.274 174.700 -0.107 0.000 1.126 52 T CA 1.767 63.750 62.100 -0.196 0.000 1.105 52 T CB -0.371 68.329 68.868 -0.281 0.000 0.884 52 T HN 0.825 nan 8.240 nan 0.000 0.522 53 E N 0.697 120.845 120.200 -0.087 0.000 2.014 53 E HA -0.106 4.245 4.350 0.001 0.000 0.190 53 E C 2.026 178.571 176.600 -0.092 0.000 0.980 53 E CA 0.787 57.141 56.400 -0.077 0.000 0.807 53 E CB -0.439 29.222 29.700 -0.066 0.000 0.770 53 E HN 0.399 nan 8.360 nan 0.000 0.451 54 I N 1.934 122.440 120.570 -0.107 0.000 2.143 54 I HA -0.307 3.863 4.170 0.001 0.000 0.245 54 I C 2.608 178.755 176.117 0.050 0.000 1.068 54 I CA 1.196 62.468 61.300 -0.046 0.000 1.326 54 I CB -0.766 37.136 38.000 -0.164 0.000 1.028 54 I HN 0.280 nan 8.210 nan 0.000 0.412 55 I N -0.494 120.079 120.570 0.005 0.000 2.163 55 I HA -0.344 3.826 4.170 0.001 0.000 0.243 55 I C 2.341 178.451 176.117 -0.011 0.000 1.085 55 I CA 1.796 63.103 61.300 0.011 0.000 1.347 55 I CB -0.643 37.330 38.000 -0.045 0.000 1.044 55 I HN 0.174 nan 8.210 nan 0.000 0.408 56 T N -0.919 113.605 114.554 -0.049 0.000 3.007 56 T HA -0.182 4.168 4.350 0.001 0.000 0.270 56 T C 1.684 176.325 174.700 -0.098 0.000 1.107 56 T CA 1.209 63.270 62.100 -0.066 0.000 1.118 56 T CB -0.019 68.809 68.868 -0.066 0.000 0.889 56 T HN 0.294 nan 8.240 nan 0.000 0.506 57 Q N -1.090 118.626 119.800 -0.140 0.000 2.511 57 Q HA 0.301 4.641 4.340 0.001 0.000 0.236 57 Q C 1.134 176.908 176.000 -0.377 0.000 0.893 57 Q CA 0.702 56.329 55.803 -0.295 0.000 0.947 57 Q CB 0.035 28.532 28.738 -0.401 0.000 1.110 57 Q HN 0.473 nan 8.270 nan 0.000 0.591 58 F N 1.415 121.325 119.950 -0.067 0.000 2.656 58 F HA 0.246 4.774 4.527 0.000 0.000 0.291 58 F C -0.025 175.748 175.800 -0.046 0.000 1.122 58 F CA 0.221 58.188 58.000 -0.055 0.000 1.427 58 F CB 0.422 39.387 39.000 -0.057 0.000 1.125 58 F HN -0.024 nan 8.300 nan 0.000 0.583 59 Q N 0.484 120.338 119.800 0.091 0.000 2.448 59 Q HA -0.167 4.173 4.340 0.001 0.000 0.357 59 Q C -2.656 173.370 176.000 0.043 0.000 1.443 59 Q CA 0.079 55.904 55.803 0.037 0.000 0.996 59 Q CB -1.978 26.765 28.738 0.008 0.000 1.180 59 Q HN 0.201 nan 8.270 nan 0.000 0.338 60 P HA 0.228 nan 4.420 nan 0.000 0.288 60 P C 0.202 177.457 177.300 -0.076 0.000 1.267 60 P CA -0.391 62.714 63.100 0.009 0.000 0.815 60 P CB 0.876 32.604 31.700 0.047 0.000 0.989 61 D N 0.885 121.186 120.400 -0.165 0.000 2.106 61 D HA -0.041 4.599 4.640 0.001 0.000 0.203 61 D C 0.308 176.235 176.300 -0.620 0.000 0.977 61 D CA 1.839 55.568 54.000 -0.451 0.000 0.844 61 D CB -0.399 40.060 40.800 -0.568 0.000 1.002 61 D HN 0.421 nan 8.370 nan 0.000 0.461 62 Y N -1.130 119.161 120.300 -0.016 0.000 2.528 62 Y HA 0.429 4.979 4.550 0.000 0.000 0.335 62 Y C -0.537 175.377 175.900 0.025 0.000 1.093 62 Y CA -1.284 56.781 58.100 -0.059 0.000 1.134 62 Y CB 1.141 39.238 38.460 -0.605 0.000 1.253 62 Y HN -0.245 nan 8.280 nan 0.000 0.478 63 F N 1.817 121.885 119.950 0.196 0.000 2.402 63 F HA 0.750 5.277 4.527 0.000 0.000 0.355 63 F C -0.352 175.553 175.800 0.175 0.000 1.123 63 F CA -1.033 57.049 58.000 0.137 0.000 1.021 63 F CB 0.430 39.504 39.000 0.123 0.000 1.160 63 F HN 0.531 nan 8.300 nan 0.000 0.451 64 A N 7.541 130.186 122.820 -0.293 0.000 2.304 64 A HA 0.840 5.161 4.320 0.001 0.000 0.323 64 A C -0.974 176.434 177.584 -0.294 0.000 1.195 64 A CA -0.573 51.411 52.037 -0.088 0.000 0.826 64 A CB 0.497 19.524 19.000 0.045 0.000 1.184 64 A HN 0.794 nan 8.150 nan 0.000 0.496 65 I N -0.794 119.746 120.570 -0.050 0.000 2.692 65 I HA 0.591 4.762 4.170 0.001 0.000 0.293 65 I C -0.550 175.613 176.117 0.078 0.000 1.200 65 I CA -0.661 60.616 61.300 -0.039 0.000 1.036 65 I CB 1.861 39.865 38.000 0.007 0.000 1.258 65 I HN 0.711 nan 8.210 nan 0.000 0.421 66 E N 4.082 124.326 120.200 0.074 0.000 2.312 66 E HA 0.452 4.802 4.350 0.001 0.000 0.259 66 E C -0.918 175.718 176.600 0.059 0.000 1.122 66 E CA -0.477 55.985 56.400 0.103 0.000 0.922 66 E CB 1.269 31.015 29.700 0.078 0.000 1.109 66 E HN 0.732 nan 8.360 nan 0.000 0.442 67 Q N -0.195 119.642 119.800 0.062 0.000 2.486 67 Q HA 0.522 4.863 4.340 0.001 0.000 0.274 67 Q C -1.196 174.804 176.000 0.001 0.000 1.076 67 Q CA -1.193 54.636 55.803 0.044 0.000 0.872 67 Q CB 2.208 30.989 28.738 0.072 0.000 1.383 67 Q HN 0.397 nan 8.270 nan 0.000 0.478 68 V N 0.168 120.087 119.914 0.009 0.000 2.376 68 V HA 0.304 4.424 4.120 0.001 0.000 0.287 68 V C -0.244 175.887 176.094 0.061 0.000 1.015 68 V CA -0.546 61.733 62.300 -0.035 0.000 0.834 68 V CB -0.002 31.805 31.823 -0.026 0.000 1.001 68 V HN 0.868 nan 8.190 nan 0.000 0.428 69 F N 2.115 122.080 119.950 0.025 0.000 2.453 69 F HA 0.548 5.075 4.527 0.001 0.000 0.284 69 F C 0.783 176.595 175.800 0.019 0.000 1.065 69 F CA -0.157 57.856 58.000 0.022 0.000 1.411 69 F CB 0.218 39.232 39.000 0.024 0.000 1.131 69 F HN 0.273 nan 8.300 nan 0.000 0.582 70 M N 1.702 121.315 119.600 0.021 0.000 2.027 70 M HA 0.566 5.047 4.480 0.001 0.000 0.329 70 M C -0.649 175.620 176.300 -0.051 0.000 0.971 70 M CA -0.372 54.956 55.300 0.047 0.000 0.933 70 M CB 1.478 34.130 32.600 0.085 0.000 1.392 70 M HN 0.310 nan 8.290 nan 0.000 0.394 71 A N 2.292 125.110 122.820 -0.003 0.000 3.105 71 A HA 0.346 4.666 4.320 0.001 0.000 0.297 71 A C 0.843 178.429 177.584 0.005 0.000 0.977 71 A CA -0.495 51.534 52.037 -0.013 0.000 1.020 71 A CB 0.095 19.089 19.000 -0.010 0.000 1.098 71 A HN 0.621 nan 8.150 nan 0.000 0.497 72 K N 0.738 121.143 120.400 0.009 0.000 2.089 72 K HA -0.171 4.150 4.320 0.001 0.000 0.210 72 K C 0.720 177.326 176.600 0.011 0.000 1.048 72 K CA 1.589 57.885 56.287 0.014 0.000 0.926 72 K CB -0.382 32.127 32.500 0.015 0.000 0.714 72 K HN 0.662 nan 8.250 nan 0.000 0.448 73 N N -0.215 118.489 118.700 0.006 0.000 2.439 73 N HA 0.276 5.016 4.740 0.001 0.000 0.249 73 N C 0.517 176.032 175.510 0.008 0.000 1.003 73 N CA 0.386 53.440 53.050 0.007 0.000 0.942 73 N CB 1.199 39.689 38.487 0.005 0.000 1.115 73 N HN 0.065 nan 8.380 nan 0.000 0.505 74 A N 3.673 126.498 122.820 0.009 0.000 1.882 74 A HA -0.285 4.035 4.320 0.001 0.000 0.220 74 A C 1.649 179.239 177.584 0.009 0.000 1.253 74 A CA 2.393 54.436 52.037 0.010 0.000 0.664 74 A CB -1.084 17.921 19.000 0.010 0.000 0.838 74 A HN 0.827 nan 8.150 nan 0.000 0.460 75 D N -1.499 118.906 120.400 0.008 0.000 2.363 75 D HA -0.008 4.632 4.640 0.001 0.000 0.220 75 D C 2.032 178.337 176.300 0.008 0.000 0.994 75 D CA 1.026 55.031 54.000 0.008 0.000 0.890 75 D CB 0.072 40.877 40.800 0.007 0.000 0.906 75 D HN 0.550 nan 8.370 nan 0.000 0.530 76 S N -0.959 114.746 115.700 0.007 0.000 2.439 76 S HA 0.108 4.579 4.470 0.001 0.000 0.224 76 S C 2.073 176.677 174.600 0.007 0.000 1.029 76 S CA 0.401 58.605 58.200 0.006 0.000 0.946 76 S CB 0.153 63.356 63.200 0.004 0.000 0.797 76 S HN 0.181 nan 8.310 nan 0.000 0.504 77 A N 1.562 124.387 122.820 0.007 0.000 1.970 77 A HA 0.288 4.609 4.320 0.001 0.000 0.216 77 A C 2.112 179.703 177.584 0.012 0.000 1.170 77 A CA 0.985 53.028 52.037 0.008 0.000 0.645 77 A CB -0.710 18.295 19.000 0.009 0.000 0.816 77 A HN 0.500 nan 8.150 nan 0.000 0.447 78 L N 0.130 121.361 121.223 0.012 0.000 2.017 78 L HA -0.148 4.192 4.340 0.001 0.000 0.208 78 L C 2.089 178.969 176.870 0.016 0.000 1.073 78 L CA 2.099 56.947 54.840 0.013 0.000 0.745 78 L CB -0.348 41.718 42.059 0.012 0.000 0.894 78 L HN 0.233 nan 8.230 nan 0.000 0.432 79 K N -0.584 119.825 120.400 0.015 0.000 2.211 79 K HA -0.119 4.201 4.320 0.001 0.000 0.203 79 K C 2.017 178.630 176.600 0.021 0.000 1.050 79 K CA 1.312 57.610 56.287 0.018 0.000 0.945 79 K CB -0.507 32.002 32.500 0.016 0.000 0.732 79 K HN 0.324 nan 8.250 nan 0.000 0.451 80 L N 1.104 122.338 121.223 0.019 0.000 2.095 80 L HA 0.076 4.417 4.340 0.001 0.000 0.204 80 L C 2.150 179.037 176.870 0.028 0.000 1.080 80 L CA 1.811 56.664 54.840 0.021 0.000 0.759 80 L CB -1.090 40.977 42.059 0.012 0.000 0.914 80 L HN 0.138 nan 8.230 nan 0.000 0.439 81 G N -0.601 108.214 108.800 0.025 0.000 2.514 81 G HA2 -0.344 3.617 3.960 0.001 0.000 0.217 81 G HA3 -0.344 3.617 3.960 0.001 0.000 0.217 81 G C 1.372 176.292 174.900 0.034 0.000 1.198 81 G CA 1.061 46.178 45.100 0.028 0.000 0.780 81 G HN 0.597 nan 8.290 nan 0.000 0.565 82 Q N 0.391 120.210 119.800 0.031 0.000 2.084 82 Q HA 0.039 4.379 4.340 0.001 0.000 0.202 82 Q C 2.948 178.977 176.000 0.048 0.000 0.978 82 Q CA 1.307 57.132 55.803 0.036 0.000 0.844 82 Q CB -0.328 28.427 28.738 0.028 0.000 0.898 82 Q HN 0.482 nan 8.270 nan 0.000 0.426 83 A N 1.404 124.253 122.820 0.049 0.000 1.873 83 A HA -0.194 4.126 4.320 0.001 0.000 0.215 83 A C 2.074 179.702 177.584 0.074 0.000 1.186 83 A CA 1.279 53.353 52.037 0.060 0.000 0.616 83 A CB -0.483 18.548 19.000 0.052 0.000 0.823 83 A HN 0.189 nan 8.150 nan 0.000 0.442 84 R N -0.972 119.568 120.500 0.066 0.000 2.113 84 R HA -0.177 4.164 4.340 0.001 0.000 0.231 84 R C 2.431 178.785 176.300 0.090 0.000 1.129 84 R CA 1.740 57.886 56.100 0.078 0.000 0.915 84 R CB -0.986 29.349 30.300 0.058 0.000 0.837 84 R HN 0.520 nan 8.270 nan 0.000 0.430 85 G N 0.011 108.853 108.800 0.070 0.000 2.529 85 G HA2 -0.296 3.665 3.960 0.001 0.000 0.219 85 G HA3 -0.296 3.665 3.960 0.001 0.000 0.219 85 G C 1.458 176.403 174.900 0.076 0.000 1.177 85 G CA 1.265 46.403 45.100 0.063 0.000 0.773 85 G HN 0.256 nan 8.290 nan 0.000 0.573 86 V N 1.438 121.407 119.914 0.092 0.000 2.332 86 V HA -0.139 3.981 4.120 0.001 0.000 0.248 86 V C 3.316 179.482 176.094 0.120 0.000 1.055 86 V CA 2.142 64.523 62.300 0.136 0.000 1.038 86 V CB -0.808 31.098 31.823 0.139 0.000 0.651 86 V HN 0.530 nan 8.190 nan 0.000 0.450 87 A N -0.111 122.774 122.820 0.109 0.000 1.898 87 A HA -0.144 4.177 4.320 0.001 0.000 0.216 87 A C 2.161 179.771 177.584 0.044 0.000 1.181 87 A CA 1.768 53.881 52.037 0.126 0.000 0.620 87 A CB -0.466 18.664 19.000 0.216 0.000 0.819 87 A HN 0.488 nan 8.150 nan 0.000 0.442 88 I N -0.847 119.769 120.570 0.076 0.000 2.127 88 I HA -0.227 3.944 4.170 0.001 0.000 0.241 88 I C 2.411 178.418 176.117 -0.182 0.000 1.075 88 I CA 1.565 62.858 61.300 -0.012 0.000 1.334 88 I CB -0.661 37.379 38.000 0.067 0.000 1.040 88 I HN 0.221 nan 8.210 nan 0.000 0.405 89 V N 1.062 120.931 119.914 -0.076 0.000 2.407 89 V HA -0.267 3.853 4.120 0.001 0.000 0.248 89 V C 2.640 178.655 176.094 -0.131 0.000 1.055 89 V CA 2.062 64.335 62.300 -0.046 0.000 1.049 89 V CB -0.379 31.491 31.823 0.078 0.000 0.662 89 V HN 0.484 nan 8.190 nan 0.000 0.455 90 A N -0.581 122.077 122.820 -0.271 0.000 1.969 90 A HA -0.010 4.310 4.320 0.001 0.000 0.218 90 A C 2.360 179.643 177.584 -0.501 0.000 1.169 90 A CA 1.921 53.566 52.037 -0.654 0.000 0.635 90 A CB -0.715 17.769 19.000 -0.860 0.000 0.810 90 A HN 0.695 nan 8.150 nan 0.000 0.445 91 A N -0.517 121.957 122.820 -0.576 0.000 1.855 91 A HA 0.026 4.346 4.320 0.001 0.000 0.215 91 A C 2.213 179.542 177.584 -0.425 0.000 1.191 91 A CA 1.658 53.245 52.037 -0.749 0.000 0.613 91 A CB -1.070 16.833 19.000 -1.829 0.000 0.829 91 A HN 0.358 nan 8.150 nan 0.000 0.442 92 V N 1.115 120.830 119.914 -0.330 0.000 2.282 92 V HA -0.288 3.832 4.120 0.001 0.000 0.249 92 V C 2.037 178.057 176.094 -0.124 0.000 1.057 92 V CA 2.371 64.566 62.300 -0.176 0.000 1.032 92 V CB -1.114 30.636 31.823 -0.122 0.000 0.645 92 V HN 0.583 nan 8.190 nan 0.000 0.447 93 N N -0.135 118.495 118.700 -0.116 0.000 2.573 93 N HA -0.104 4.636 4.740 0.001 0.000 0.187 93 N C 1.434 176.894 175.510 -0.084 0.000 1.107 93 N CA 0.537 53.550 53.050 -0.062 0.000 0.918 93 N CB -0.119 38.374 38.487 0.010 0.000 0.966 93 N HN 0.436 nan 8.380 nan 0.000 0.448 94 Q N -0.366 119.356 119.800 -0.130 0.000 2.247 94 Q HA 0.151 4.492 4.340 0.001 0.000 0.211 94 Q C 0.153 176.101 176.000 -0.087 0.000 0.861 94 Q CA -0.089 55.645 55.803 -0.116 0.000 0.949 94 Q CB 0.734 29.385 28.738 -0.145 0.000 1.115 94 Q HN 0.254 nan 8.270 nan 0.000 0.507 95 E N -1.300 118.852 120.200 -0.080 0.000 3.916 95 E HA -0.192 4.158 4.350 0.001 0.000 0.331 95 E C -0.806 175.768 176.600 -0.043 0.000 0.729 95 E CA 0.226 56.594 56.400 -0.053 0.000 1.222 95 E CB -0.683 28.994 29.700 -0.038 0.000 1.633 95 E HN 0.123 nan 8.360 nan 0.000 0.437 96 L N 1.261 122.448 121.223 -0.059 0.000 2.416 96 L HA 0.326 4.667 4.340 0.001 0.000 0.272 96 L C -1.947 174.949 176.870 0.042 0.000 1.161 96 L CA -1.397 53.438 54.840 -0.009 0.000 0.845 96 L CB -0.320 41.733 42.059 -0.010 0.000 1.119 96 L HN -0.089 nan 8.230 nan 0.000 0.464 97 P HA 0.223 nan 4.420 nan 0.000 0.281 97 P C -1.018 176.486 177.300 0.340 0.000 1.252 97 P CA -0.385 62.843 63.100 0.212 0.000 0.778 97 P CB 0.849 32.783 31.700 0.389 0.000 0.895 98 V N 4.064 124.040 119.914 0.104 0.000 2.370 98 V HA 0.371 4.491 4.120 0.001 0.000 0.279 98 V C -0.257 175.756 176.094 -0.135 0.000 1.029 98 V CA -0.326 62.102 62.300 0.213 0.000 0.870 98 V CB 0.131 32.069 31.823 0.192 0.000 0.984 98 V HN 0.333 nan 8.190 nan 0.000 0.451 99 F N 2.368 122.355 119.950 0.063 0.000 2.361 99 F HA 0.470 4.998 4.527 0.001 0.000 0.364 99 F C 0.639 176.245 175.800 -0.325 0.000 1.117 99 F CA -0.451 57.467 58.000 -0.136 0.000 1.071 99 F CB 1.225 40.240 39.000 0.025 0.000 1.188 99 F HN 0.475 nan 8.300 nan 0.000 0.464 100 E N 3.376 123.401 120.200 -0.291 0.000 2.134 100 E HA 0.320 4.670 4.350 0.001 0.000 0.278 100 E C -1.420 174.940 176.600 -0.400 0.000 0.959 100 E CA -0.676 55.585 56.400 -0.232 0.000 0.783 100 E CB 1.280 30.927 29.700 -0.088 0.000 1.095 100 E HN 0.453 nan 8.360 nan 0.000 0.399 101 Y N 0.422 120.790 120.300 0.113 0.000 2.429 101 Y HA 0.457 5.008 4.550 0.001 0.000 0.342 101 Y C 0.294 176.254 175.900 0.099 0.000 1.004 101 Y CA -1.067 57.097 58.100 0.106 0.000 1.075 101 Y CB 1.693 40.214 38.460 0.102 0.000 1.214 101 Y HN 0.492 nan 8.280 nan 0.000 0.455 102 A N 1.412 124.401 122.820 0.282 0.000 2.366 102 A HA 0.555 4.875 4.320 0.001 0.000 0.272 102 A C 1.222 178.967 177.584 0.269 0.000 1.135 102 A CA 0.096 52.297 52.037 0.274 0.000 0.804 102 A CB 0.180 19.352 19.000 0.288 0.000 1.064 102 A HN 1.064 nan 8.150 nan 0.000 0.499 103 A N 2.352 125.298 122.820 0.210 0.000 2.076 103 A HA -0.158 4.163 4.320 0.001 0.000 0.220 103 A C 2.119 179.852 177.584 0.248 0.000 1.160 103 A CA 1.979 54.097 52.037 0.134 0.000 0.653 103 A CB -0.383 18.583 19.000 -0.056 0.000 0.801 103 A HN 0.868 nan 8.150 nan 0.000 0.455 104 R N -0.300 120.476 120.500 0.460 0.000 2.073 104 R HA -0.121 4.219 4.340 0.001 0.000 0.234 104 R C 2.285 178.689 176.300 0.172 0.000 1.134 104 R CA 2.088 58.386 56.100 0.331 0.000 0.952 104 R CB -0.533 29.893 30.300 0.210 0.000 0.850 104 R HN 0.673 nan 8.270 nan 0.000 0.433 105 Q N -0.228 119.676 119.800 0.172 0.000 2.297 105 Q HA -0.071 4.270 4.340 0.001 0.000 0.204 105 Q C 1.766 177.819 176.000 0.088 0.000 0.962 105 Q CA 1.334 57.215 55.803 0.130 0.000 0.879 105 Q CB 0.230 29.073 28.738 0.175 0.000 0.947 105 Q HN 0.392 nan 8.270 nan 0.000 0.462 106 V N -2.424 117.541 119.914 0.085 0.000 2.719 106 V HA -0.094 4.027 4.120 0.001 0.000 0.252 106 V C 1.694 177.795 176.094 0.011 0.000 1.065 106 V CA 1.197 63.513 62.300 0.027 0.000 1.086 106 V CB -0.229 31.615 31.823 0.034 0.000 0.700 106 V HN 0.139 nan 8.190 nan 0.000 0.467 107 K N -0.082 120.340 120.400 0.037 0.000 2.005 107 K HA -0.070 4.251 4.320 0.001 0.000 0.206 107 K C 2.358 178.960 176.600 0.004 0.000 1.044 107 K CA 1.438 57.737 56.287 0.021 0.000 0.942 107 K CB -0.389 32.137 32.500 0.043 0.000 0.727 107 K HN 0.392 nan 8.250 nan 0.000 0.439 108 Q N 1.023 120.836 119.800 0.022 0.000 2.047 108 Q HA -0.213 4.127 4.340 0.001 0.000 0.211 108 Q C 1.920 177.905 176.000 -0.026 0.000 1.005 108 Q CA 2.596 58.407 55.803 0.013 0.000 0.866 108 Q CB -0.779 27.983 28.738 0.040 0.000 0.938 108 Q HN 0.266 nan 8.270 nan 0.000 0.414 109 T N -0.320 114.219 114.554 -0.026 0.000 2.569 109 T HA -0.167 4.184 4.350 0.001 0.000 0.263 109 T C 1.781 176.359 174.700 -0.203 0.000 1.074 109 T CA 2.114 64.128 62.100 -0.143 0.000 1.176 109 T CB -0.682 68.157 68.868 -0.048 0.000 0.863 109 T HN 0.155 nan 8.240 nan 0.000 0.410 110 V N 1.782 121.621 119.914 -0.126 0.000 2.214 110 V HA -0.143 3.978 4.120 0.001 0.000 0.245 110 V C 2.750 178.788 176.094 -0.093 0.000 1.047 110 V CA 2.149 64.383 62.300 -0.110 0.000 0.998 110 V CB -1.079 30.704 31.823 -0.066 0.000 0.633 110 V HN 0.565 nan 8.190 nan 0.000 0.446 111 V N -0.984 118.892 119.914 -0.063 0.000 3.541 111 V HA 0.467 4.587 4.120 0.001 0.000 0.267 111 V C 1.538 177.601 176.094 -0.052 0.000 1.213 111 V CA 1.037 63.306 62.300 -0.051 0.000 1.149 111 V CB -0.495 31.308 31.823 -0.033 0.000 0.822 111 V HN 1.052 nan 8.190 nan 0.000 0.462 112 G N 0.854 109.620 108.800 -0.058 0.000 2.148 112 G HA2 -0.260 3.700 3.960 0.001 0.000 0.254 112 G HA3 -0.260 3.700 3.960 0.001 0.000 0.254 112 G C -0.140 174.746 174.900 -0.023 0.000 0.981 112 G CA 0.648 45.722 45.100 -0.044 0.000 0.670 112 G HN 1.733 nan 8.290 nan 0.000 0.528 113 I N -2.365 118.196 120.570 -0.015 0.000 2.685 113 I HA 0.672 4.843 4.170 0.001 0.000 0.289 113 I C 0.464 176.587 176.117 0.010 0.000 1.292 113 I CA 0.012 61.310 61.300 -0.003 0.000 1.050 113 I CB 1.102 39.097 38.000 -0.008 0.000 1.301 113 I HN 0.328 nan 8.210 nan 0.000 0.425 114 G N 3.384 112.196 108.800 0.020 0.000 3.262 114 G HA2 0.170 4.131 3.960 0.001 0.000 0.228 114 G HA3 0.170 4.131 3.960 0.001 0.000 0.228 114 G C 0.452 175.382 174.900 0.050 0.000 1.197 114 G CA 0.509 45.634 45.100 0.041 0.000 0.819 114 G HN 0.578 nan 8.290 nan 0.000 0.531 115 S N -0.609 115.112 115.700 0.035 0.000 2.847 115 S HA 0.473 4.944 4.470 0.001 0.000 0.254 115 S C 1.060 175.677 174.600 0.028 0.000 1.039 115 S CA -0.147 58.075 58.200 0.036 0.000 1.113 115 S CB 0.585 63.799 63.200 0.023 0.000 1.092 115 S HN 0.556 nan 8.310 nan 0.000 0.620 116 A N 2.192 125.026 122.820 0.023 0.000 2.488 116 A HA 0.276 4.597 4.320 0.001 0.000 0.249 116 A C 0.395 177.989 177.584 0.017 0.000 1.083 116 A CA 0.009 52.053 52.037 0.013 0.000 0.768 116 A CB 0.082 19.085 19.000 0.005 0.000 1.017 116 A HN 0.469 nan 8.150 nan 0.000 0.496 117 E N 2.072 122.278 120.200 0.011 0.000 2.398 117 E HA 0.008 4.358 4.350 0.001 0.000 0.263 117 E C 0.776 177.383 176.600 0.010 0.000 1.046 117 E CA -0.106 56.301 56.400 0.011 0.000 0.908 117 E CB 0.520 30.225 29.700 0.008 0.000 0.963 117 E HN 0.675 nan 8.360 nan 0.000 0.431 118 K N 1.236 121.641 120.400 0.008 0.000 2.089 118 K HA -0.205 4.116 4.320 0.001 0.000 0.210 118 K C 1.930 178.536 176.600 0.009 0.000 1.048 118 K CA 2.124 58.414 56.287 0.005 0.000 0.926 118 K CB -0.015 32.484 32.500 -0.002 0.000 0.714 118 K HN 0.524 nan 8.250 nan 0.000 0.448 119 S N 0.611 116.320 115.700 0.015 0.000 2.447 119 S HA -0.166 4.304 4.470 0.001 0.000 0.233 119 S C 1.707 176.340 174.600 0.055 0.000 1.006 119 S CA 0.858 59.075 58.200 0.029 0.000 0.957 119 S CB -0.256 62.961 63.200 0.030 0.000 0.773 119 S HN 0.402 nan 8.310 nan 0.000 0.507 120 Q N 1.203 121.023 119.800 0.032 0.000 2.123 120 Q HA -0.003 4.338 4.340 0.001 0.000 0.199 120 Q C 2.284 178.303 176.000 0.032 0.000 0.966 120 Q CA 1.420 57.236 55.803 0.021 0.000 0.845 120 Q CB -0.706 28.025 28.738 -0.012 0.000 0.907 120 Q HN 0.559 nan 8.270 nan 0.000 0.439 121 V N 1.120 121.046 119.914 0.020 0.000 2.323 121 V HA -0.241 3.880 4.120 0.001 0.000 0.244 121 V C 2.159 178.264 176.094 0.018 0.000 1.041 121 V CA 1.795 64.101 62.300 0.011 0.000 1.025 121 V CB -0.869 30.955 31.823 0.002 0.000 0.656 121 V HN 0.281 nan 8.190 nan 0.000 0.451 122 Q N -0.249 119.563 119.800 0.019 0.000 2.096 122 Q HA -0.263 4.077 4.340 0.001 0.000 0.204 122 Q C 2.260 178.271 176.000 0.018 0.000 0.982 122 Q CA 2.182 57.987 55.803 0.002 0.000 0.850 122 Q CB -0.404 28.327 28.738 -0.011 0.000 0.901 122 Q HN 0.809 nan 8.270 nan 0.000 0.422 123 H N -0.409 118.638 119.070 -0.038 0.000 2.352 123 H HA -0.104 4.453 4.556 0.001 0.000 0.299 123 H C 1.941 177.243 175.328 -0.044 0.000 1.097 123 H CA 1.369 57.393 56.048 -0.039 0.000 1.311 123 H CB 0.260 30.002 29.762 -0.033 0.000 1.377 123 H HN 0.125 nan 8.280 nan 0.000 0.504 124 M N -0.366 119.326 119.600 0.154 0.000 2.236 124 M HA -0.115 4.365 4.480 0.001 0.000 0.266 124 M C 2.302 178.614 176.300 0.019 0.000 1.070 124 M CA 0.595 55.938 55.300 0.073 0.000 1.137 124 M CB -0.208 32.401 32.600 0.015 0.000 1.378 124 M HN 0.244 nan 8.290 nan 0.000 0.426 125 V N 0.136 120.049 119.914 -0.002 0.000 2.332 125 V HA -0.291 3.829 4.120 0.001 0.000 0.248 125 V C 2.302 178.364 176.094 -0.053 0.000 1.055 125 V CA 1.799 64.082 62.300 -0.029 0.000 1.038 125 V CB -0.575 31.228 31.823 -0.034 0.000 0.651 125 V HN 0.379 nan 8.190 nan 0.000 0.450 126 R N -0.034 120.424 120.500 -0.071 0.000 2.200 126 R HA -0.019 4.322 4.340 0.001 0.000 0.208 126 R C 2.351 178.593 176.300 -0.097 0.000 1.033 126 R CA 1.203 57.232 56.100 -0.119 0.000 1.000 126 R CB -0.669 29.535 30.300 -0.160 0.000 0.906 126 R HN 0.791 nan 8.270 nan 0.000 0.462 127 T N -0.773 113.758 114.554 -0.039 0.000 2.668 127 T HA -0.105 4.246 4.350 0.001 0.000 0.262 127 T C 1.697 176.383 174.700 -0.024 0.000 1.045 127 T CA 0.659 62.757 62.100 -0.004 0.000 1.152 127 T CB -0.488 68.420 68.868 0.068 0.000 0.864 127 T HN -0.008 nan 8.240 nan 0.000 0.419 128 L N 0.935 122.147 121.223 -0.019 0.000 2.081 128 L HA 0.129 4.469 4.340 0.001 0.000 0.212 128 L C 2.304 179.156 176.870 -0.030 0.000 1.080 128 L CA 1.438 56.264 54.840 -0.023 0.000 0.754 128 L CB -0.940 41.105 42.059 -0.024 0.000 0.893 128 L HN 0.334 nan 8.230 nan 0.000 0.433 129 L N -1.207 119.984 121.223 -0.053 0.000 2.558 129 L HA 0.008 4.349 4.340 0.001 0.000 0.225 129 L C 0.939 177.748 176.870 -0.103 0.000 1.128 129 L CA 0.096 54.894 54.840 -0.070 0.000 0.868 129 L CB -0.102 41.892 42.059 -0.109 0.000 1.006 129 L HN 0.217 nan 8.230 nan 0.000 0.454 130 K N 0.565 120.912 120.400 -0.087 0.000 3.071 130 K HA -0.188 4.132 4.320 0.001 0.000 0.265 130 K C -0.215 176.305 176.600 -0.133 0.000 1.060 130 K CA 0.344 56.581 56.287 -0.084 0.000 0.767 130 K CB -1.827 30.642 32.500 -0.052 0.000 1.241 130 K HN 0.298 nan 8.250 nan 0.000 0.486 131 L N 2.237 123.347 121.223 -0.188 0.000 2.433 131 L HA 0.089 4.429 4.340 0.001 0.000 0.275 131 L C -1.286 175.476 176.870 -0.179 0.000 1.128 131 L CA -1.472 53.215 54.840 -0.256 0.000 0.875 131 L CB 0.047 41.915 42.059 -0.319 0.000 1.171 131 L HN -0.074 nan 8.230 nan 0.000 0.463 132 P HA 0.141 nan 4.420 nan 0.000 0.230 132 P C -0.668 176.566 177.300 -0.111 0.000 1.791 132 P CA -0.102 62.934 63.100 -0.106 0.000 1.020 132 P CB 0.273 31.927 31.700 -0.077 0.000 1.977 133 A N 2.744 125.486 122.820 -0.130 0.000 2.273 133 A HA 0.514 4.834 4.320 0.001 0.000 0.315 133 A C -0.160 177.358 177.584 -0.110 0.000 1.256 133 A CA -0.686 51.276 52.037 -0.124 0.000 0.851 133 A CB 0.291 19.201 19.000 -0.150 0.000 1.172 133 A HN 0.266 nan 8.150 nan 0.000 0.508 134 N N 3.786 122.435 118.700 -0.084 0.000 3.112 134 N HA 0.347 5.087 4.740 0.001 0.000 0.270 134 N C -2.290 173.184 175.510 -0.060 0.000 1.385 134 N CA -1.068 51.945 53.050 -0.063 0.000 0.986 134 N CB 0.322 38.780 38.487 -0.048 0.000 1.261 134 N HN 0.532 nan 8.380 nan 0.000 0.495 135 P HA -0.138 nan 4.420 nan 0.000 0.274 135 P C -0.163 177.109 177.300 -0.046 0.000 1.248 135 P CA 0.271 63.334 63.100 -0.062 0.000 0.827 135 P CB 0.951 32.615 31.700 -0.061 0.000 0.972 136 Q N -1.068 118.706 119.800 -0.044 0.000 2.922 136 Q HA 0.535 4.875 4.340 0.001 0.000 0.347 136 Q C 0.638 176.619 176.000 -0.031 0.000 0.889 136 Q CA -0.539 55.243 55.803 -0.034 0.000 0.771 136 Q CB -0.229 28.489 28.738 -0.034 0.000 2.894 136 Q HN 0.249 nan 8.270 nan 0.000 0.301 137 A N 0.462 123.264 122.820 -0.031 0.000 2.268 137 A HA 0.168 4.488 4.320 0.001 0.000 0.221 137 A C -0.697 176.867 177.584 -0.033 0.000 1.287 137 A CA 0.705 52.726 52.037 -0.026 0.000 0.902 137 A CB -1.371 17.616 19.000 -0.021 0.000 0.877 137 A HN 0.698 nan 8.150 nan 0.000 0.487 138 D N -1.762 118.615 120.400 -0.039 0.000 2.697 138 D HA -0.239 4.402 4.640 0.001 0.000 0.238 138 D C 0.937 177.207 176.300 -0.050 0.000 1.152 138 D CA 0.735 54.709 54.000 -0.042 0.000 0.666 138 D CB -1.581 39.200 40.800 -0.032 0.000 1.037 138 D HN 0.580 nan 8.370 nan 0.000 0.423 139 A N 0.553 123.332 122.820 -0.068 0.000 2.042 139 A HA -0.027 4.293 4.320 0.001 0.000 0.222 139 A C 2.547 180.093 177.584 -0.063 0.000 1.167 139 A CA 2.120 54.104 52.037 -0.089 0.000 0.649 139 A CB -0.547 18.375 19.000 -0.129 0.000 0.809 139 A HN 0.773 nan 8.150 nan 0.000 0.457 140 A N -0.194 122.594 122.820 -0.053 0.000 2.032 140 A HA -0.230 4.090 4.320 0.001 0.000 0.221 140 A C 1.670 179.234 177.584 -0.033 0.000 1.165 140 A CA 1.994 54.005 52.037 -0.043 0.000 0.645 140 A CB -0.526 18.444 19.000 -0.049 0.000 0.807 140 A HN 0.483 nan 8.150 nan 0.000 0.453 141 D N -0.479 119.901 120.400 -0.033 0.000 2.224 141 D HA 0.069 4.710 4.640 0.001 0.000 0.205 141 D C 2.068 178.354 176.300 -0.025 0.000 0.965 141 D CA 1.276 55.260 54.000 -0.026 0.000 0.852 141 D CB -0.152 40.634 40.800 -0.024 0.000 0.947 141 D HN 0.461 nan 8.370 nan 0.000 0.494 142 A N -0.192 122.610 122.820 -0.031 0.000 1.984 142 A HA 0.075 4.395 4.320 0.001 0.000 0.214 142 A C 2.170 179.735 177.584 -0.032 0.000 1.173 142 A CA 0.231 52.249 52.037 -0.032 0.000 0.673 142 A CB -0.376 18.606 19.000 -0.030 0.000 0.830 142 A HN 0.149 nan 8.150 nan 0.000 0.453 143 L N -0.571 120.636 121.223 -0.026 0.000 2.093 143 L HA -0.129 4.212 4.340 0.001 0.000 0.208 143 L C 2.954 179.813 176.870 -0.018 0.000 1.085 143 L CA 1.152 55.986 54.840 -0.010 0.000 0.755 143 L CB -0.293 41.772 42.059 0.009 0.000 0.904 143 L HN 0.404 nan 8.230 nan 0.000 0.435 144 A N -0.322 122.483 122.820 -0.024 0.000 1.929 144 A HA -0.148 4.172 4.320 0.001 0.000 0.216 144 A C 2.170 179.731 177.584 -0.038 0.000 1.176 144 A CA 1.293 53.312 52.037 -0.031 0.000 0.628 144 A CB -0.535 18.450 19.000 -0.025 0.000 0.816 144 A HN 0.350 nan 8.150 nan 0.000 0.444 145 I N -0.669 119.884 120.570 -0.027 0.000 2.928 145 I HA 0.032 4.203 4.170 0.001 0.000 0.266 145 I C 2.229 178.324 176.117 -0.036 0.000 1.234 145 I CA 1.084 62.374 61.300 -0.017 0.000 1.483 145 I CB -0.130 37.885 38.000 0.025 0.000 1.097 145 I HN 0.223 nan 8.210 nan 0.000 0.455 146 A N 0.836 123.634 122.820 -0.037 0.000 1.872 146 A HA -0.068 4.252 4.320 0.001 0.000 0.214 146 A C 2.252 179.822 177.584 -0.024 0.000 1.187 146 A CA 1.755 53.774 52.037 -0.030 0.000 0.614 146 A CB -0.857 18.123 19.000 -0.033 0.000 0.826 146 A HN 0.472 nan 8.150 nan 0.000 0.442 147 I N -0.134 120.412 120.570 -0.040 0.000 2.127 147 I HA -0.269 3.901 4.170 0.001 0.000 0.241 147 I C 2.631 178.700 176.117 -0.081 0.000 1.075 147 I CA 1.806 63.077 61.300 -0.047 0.000 1.334 147 I CB -1.061 36.907 38.000 -0.053 0.000 1.040 147 I HN 0.271 nan 8.210 nan 0.000 0.405 148 T N -0.512 113.962 114.554 -0.133 0.000 2.565 148 T HA -0.384 3.966 4.350 0.001 0.000 0.265 148 T C 1.812 176.284 174.700 -0.380 0.000 1.082 148 T CA 2.425 64.379 62.100 -0.242 0.000 1.173 148 T CB -0.838 67.829 68.868 -0.335 0.000 0.864 148 T HN 0.516 nan 8.240 nan 0.000 0.425 149 H N 0.617 119.348 119.070 -0.565 0.000 2.267 149 H HA -0.185 4.371 4.556 0.001 0.000 0.291 149 H C 2.375 177.536 175.328 -0.279 0.000 1.094 149 H CA 2.191 57.957 56.048 -0.469 0.000 1.227 149 H CB -0.976 28.677 29.762 -0.181 0.000 1.351 149 H HN 0.443 nan 8.280 nan 0.000 0.483 150 C N 0.215 119.391 119.300 -0.207 0.000 2.376 150 C HA -0.230 4.231 4.460 0.001 0.000 0.275 150 C C 2.674 177.559 174.990 -0.175 0.000 1.200 150 C CA 1.674 60.578 59.018 -0.189 0.000 1.756 150 C CB -1.532 26.177 27.740 -0.052 0.000 2.050 150 C HN 0.797 nan 8.230 nan 0.000 0.460 151 H N 0.648 119.592 119.070 -0.210 0.000 2.319 151 H HA -0.133 4.424 4.556 0.001 0.000 0.297 151 H C 1.840 177.067 175.328 -0.169 0.000 1.097 151 H CA 2.572 58.523 56.048 -0.161 0.000 1.285 151 H CB -0.366 29.312 29.762 -0.139 0.000 1.368 151 H HN 0.245 nan 8.280 nan 0.000 0.495 152 V N -0.520 119.226 119.914 -0.279 0.000 2.221 152 V HA -0.228 3.893 4.120 0.001 0.000 0.242 152 V C 2.611 178.544 176.094 -0.268 0.000 1.041 152 V CA 1.884 64.020 62.300 -0.273 0.000 0.995 152 V CB -1.111 30.630 31.823 -0.138 0.000 0.635 152 V HN 0.436 nan 8.190 nan 0.000 0.448 153 S N -0.795 114.664 115.700 -0.402 0.000 2.389 153 S HA -0.305 4.166 4.470 0.001 0.000 0.231 153 S C 1.609 176.055 174.600 -0.258 0.000 1.052 153 S CA 1.785 59.725 58.200 -0.434 0.000 1.053 153 S CB -0.328 62.371 63.200 -0.834 0.000 0.886 153 S HN 0.618 nan 8.310 nan 0.000 0.456 154 Q N -0.009 119.659 119.800 -0.220 0.000 2.399 154 Q HA 0.389 4.730 4.340 0.001 0.000 0.307 154 Q C 0.480 176.400 176.000 -0.134 0.000 0.933 154 Q CA -0.111 55.611 55.803 -0.134 0.000 0.995 154 Q CB 0.133 28.817 28.738 -0.089 0.000 1.191 154 Q HN 0.449 nan 8.270 nan 0.000 0.426 155 N N -2.260 116.343 118.700 -0.162 0.000 1.983 155 N HA 0.164 4.904 4.740 0.001 0.000 0.234 155 N C 0.944 176.383 175.510 -0.119 0.000 1.339 155 N CA 0.651 53.599 53.050 -0.170 0.000 0.826 155 N CB 0.282 38.579 38.487 -0.315 0.000 1.156 155 N HN 0.233 nan 8.380 nan 0.000 0.468 156 A N 1.215 123.977 122.820 -0.095 0.000 1.844 156 A HA -0.197 4.123 4.320 0.001 0.000 0.214 156 A C 1.839 179.403 177.584 -0.033 0.000 1.217 156 A CA 1.961 53.967 52.037 -0.053 0.000 0.644 156 A CB -0.660 18.321 19.000 -0.031 0.000 0.850 156 A HN 0.206 nan 8.150 nan 0.000 0.456 157 M N -2.190 117.397 119.600 -0.023 0.000 2.193 157 M HA 0.066 4.546 4.480 0.001 0.000 0.265 157 M C 0.997 177.289 176.300 -0.014 0.000 1.071 157 M CA 1.037 56.329 55.300 -0.013 0.000 1.140 157 M CB -0.230 32.368 32.600 -0.004 0.000 1.369 157 M HN 0.593 nan 8.290 nan 0.000 0.423 158 Q N 0.000 119.789 119.800 -0.019 0.000 2.315 158 Q HA 0.000 4.340 4.340 0.001 0.000 0.214 158 Q CA 0.000 55.793 55.803 -0.016 0.000 1.022 158 Q CB 0.000 28.728 28.738 -0.016 0.000 1.108 158 Q HN 0.000 nan 8.270 nan 0.000 0.481