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 3oi9_1_A DATA FIRST_RESID 4 DATA SEQUENCE RSARVIIAST RASSGXXEDR CGPIITEWLA QQGFSSAQPE VVADGSPVGE DATA SEQUENCE ALRKAIDDDV DVILTSGGTG IAPTDSTPDQ TVAVVDYLIP GLAEAIRQSG DATA SEQUENCE LPKVPTSVLS RGVCGVAGQT LIVNLPGSPG GVRDGLGVLA GVLDHALDQL DATA SEQUENCE AGK 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 R HA 0.000 nan 4.340 nan 0.000 0.208 4 R C 0.000 176.364 176.300 0.106 0.000 0.893 4 R CA 0.000 56.034 56.100 -0.110 0.000 0.921 4 R CB 0.000 30.127 30.300 -0.288 0.000 0.687 5 S N -0.133 115.701 115.700 0.223 0.000 2.537 5 S HA 0.966 5.437 4.470 0.003 0.000 0.301 5 S C 0.184 174.938 174.600 0.258 0.000 1.092 5 S CA -0.174 58.160 58.200 0.222 0.000 1.048 5 S CB 2.245 65.512 63.200 0.112 0.000 1.053 5 S HN 1.877 nan 8.310 nan 0.000 0.501 6 A N 1.777 124.698 122.820 0.169 0.000 2.587 6 A HA 0.908 5.230 4.320 0.003 0.000 0.293 6 A C -1.099 176.499 177.584 0.024 0.000 1.087 6 A CA -1.019 51.045 52.037 0.047 0.000 0.692 6 A CB 1.432 20.379 19.000 -0.088 0.000 1.291 6 A HN 0.663 nan 8.150 nan 0.000 0.407 7 R N 0.034 120.528 120.500 -0.009 0.000 2.744 7 R HA 0.669 5.011 4.340 0.003 0.000 0.279 7 R C -1.575 174.710 176.300 -0.024 0.000 0.977 7 R CA -0.666 55.430 56.100 -0.007 0.000 0.906 7 R CB 1.802 32.099 30.300 -0.005 0.000 1.197 7 R HN 0.505 nan 8.270 nan 0.000 0.463 8 V N 4.205 124.109 119.914 -0.016 0.000 2.495 8 V HA 0.569 4.691 4.120 0.003 0.000 0.298 8 V C 0.030 176.111 176.094 -0.021 0.000 1.031 8 V CA -0.690 61.595 62.300 -0.024 0.000 0.871 8 V CB 2.009 33.824 31.823 -0.014 0.000 0.988 8 V HN 0.553 nan 8.190 nan 0.000 0.432 9 I N 5.469 126.022 120.570 -0.029 0.000 2.436 9 I HA 0.468 4.640 4.170 0.003 0.000 0.289 9 I C -0.897 175.203 176.117 -0.028 0.000 1.010 9 I CA -0.565 60.721 61.300 -0.025 0.000 1.098 9 I CB 1.995 39.980 38.000 -0.025 0.000 1.266 9 I HN 0.326 nan 8.210 nan 0.000 0.434 10 I N 5.409 125.966 120.570 -0.022 0.000 2.312 10 I HA 0.372 4.544 4.170 0.003 0.000 0.290 10 I C 0.563 176.668 176.117 -0.020 0.000 1.008 10 I CA -0.526 60.760 61.300 -0.023 0.000 1.226 10 I CB 1.279 39.268 38.000 -0.018 0.000 1.371 10 I HN 0.571 nan 8.210 nan 0.000 0.468 11 A N 4.949 127.756 122.820 -0.023 0.000 2.391 11 A HA 0.553 4.875 4.320 0.003 0.000 0.316 11 A C 0.239 177.812 177.584 -0.018 0.000 1.381 11 A CA -0.189 51.837 52.037 -0.020 0.000 0.998 11 A CB 0.276 19.263 19.000 -0.022 0.000 1.147 11 A HN 0.646 nan 8.150 nan 0.000 0.545 12 S N 1.775 117.466 115.700 -0.015 0.000 2.653 12 S HA 0.322 4.793 4.470 0.003 0.000 0.268 12 S C 0.939 175.533 174.600 -0.010 0.000 1.153 12 S CA -0.046 58.147 58.200 -0.013 0.000 1.036 12 S CB 0.726 63.919 63.200 -0.013 0.000 1.103 12 S HN 0.616 nan 8.310 nan 0.000 0.466 13 T N 3.759 118.308 114.554 -0.010 0.000 2.708 13 T HA -0.077 4.275 4.350 0.003 0.000 0.266 13 T C 2.711 177.406 174.700 -0.007 0.000 1.037 13 T CA 1.929 64.024 62.100 -0.008 0.000 1.146 13 T CB -0.432 68.431 68.868 -0.007 0.000 0.865 13 T HN 0.776 nan 8.240 nan 0.000 0.435 14 R N 1.258 121.754 120.500 -0.008 0.000 2.096 14 R HA 0.127 4.469 4.340 0.003 0.000 0.240 14 R C 2.599 178.895 176.300 -0.006 0.000 1.139 14 R CA 2.114 58.210 56.100 -0.007 0.000 0.952 14 R CB -1.557 28.738 30.300 -0.007 0.000 0.854 14 R HN 0.557 nan 8.270 nan 0.000 0.436 15 A N 0.701 123.517 122.820 -0.007 0.000 1.970 15 A HA 0.005 4.327 4.320 0.003 0.000 0.216 15 A C 2.518 180.098 177.584 -0.006 0.000 1.170 15 A CA 1.705 53.738 52.037 -0.007 0.000 0.645 15 A CB -0.340 18.656 19.000 -0.008 0.000 0.816 15 A HN 0.857 nan 8.150 nan 0.000 0.447 16 S N 0.174 115.870 115.700 -0.006 0.000 2.515 16 S HA -0.059 4.412 4.470 0.003 0.000 0.231 16 S C 1.562 176.159 174.600 -0.004 0.000 0.987 16 S CA 1.441 59.637 58.200 -0.006 0.000 0.936 16 S CB -0.402 62.794 63.200 -0.006 0.000 0.766 16 S HN 0.796 nan 8.310 nan 0.000 0.528 17 S N -0.798 114.899 115.700 -0.004 0.000 2.559 17 S HA 0.639 5.111 4.470 0.003 0.000 0.226 17 S C 0.857 175.455 174.600 -0.003 0.000 1.030 17 S CA 0.059 58.257 58.200 -0.004 0.000 0.956 17 S CB 0.438 63.636 63.200 -0.004 0.000 0.900 17 S HN 1.294 nan 8.310 nan 0.000 0.510 22 D N 0.712 121.109 120.400 -0.004 0.000 2.313 22 D HA 0.485 5.127 4.640 0.003 0.000 0.239 22 D C 0.795 177.092 176.300 -0.004 0.000 1.142 22 D CA -0.229 53.767 54.000 -0.006 0.000 0.847 22 D CB 1.215 42.011 40.800 -0.007 0.000 1.082 22 D HN 0.412 nan 8.370 nan 0.000 0.480 23 R N 2.289 122.786 120.500 -0.006 0.000 2.237 23 R HA 0.167 4.509 4.340 0.003 0.000 0.195 23 R C 1.636 177.933 176.300 -0.005 0.000 0.956 23 R CA 0.174 56.272 56.100 -0.004 0.000 1.029 23 R CB -0.001 30.297 30.300 -0.004 0.000 0.972 23 R HN 0.479 nan 8.270 nan 0.000 0.493 24 C N -0.122 119.171 119.300 -0.012 0.000 2.475 24 C HA 0.103 4.565 4.460 0.003 0.000 0.279 24 C C 2.670 177.651 174.990 -0.015 0.000 1.322 24 C CA 0.798 59.805 59.018 -0.020 0.000 1.734 24 C CB -0.966 26.756 27.740 -0.031 0.000 2.005 24 C HN 0.705 nan 8.230 nan 0.000 0.495 25 G N 2.256 111.050 108.800 -0.009 0.000 2.553 25 G HA2 -0.229 3.733 3.960 0.003 0.000 0.218 25 G HA3 -0.229 3.733 3.960 0.003 0.000 0.218 25 G C -0.449 174.458 174.900 0.012 0.000 1.195 25 G CA 1.357 46.455 45.100 -0.002 0.000 0.779 25 G HN 0.368 nan 8.290 nan 0.000 0.577 26 P HA -0.076 nan 4.420 nan 0.000 0.216 26 P C 1.972 179.296 177.300 0.040 0.000 1.153 26 P CA 0.858 63.974 63.100 0.026 0.000 0.858 26 P CB -0.119 31.593 31.700 0.020 0.000 0.789 27 I N -1.398 119.192 120.570 0.033 0.000 2.179 27 I HA -0.241 3.930 4.170 0.003 0.000 0.242 27 I C 2.284 178.450 176.117 0.082 0.000 1.088 27 I CA 1.517 62.846 61.300 0.048 0.000 1.357 27 I CB -0.517 37.493 38.000 0.017 0.000 1.051 27 I HN -0.124 nan 8.210 nan 0.000 0.409 28 I N -0.065 120.532 120.570 0.046 0.000 2.202 28 I HA -0.241 3.931 4.170 0.003 0.000 0.242 28 I C 2.534 178.732 176.117 0.135 0.000 1.091 28 I CA 1.368 62.704 61.300 0.061 0.000 1.368 28 I CB -0.647 37.344 38.000 -0.015 0.000 1.058 28 I HN 0.184 nan 8.210 nan 0.000 0.410 29 T N 0.072 114.679 114.554 0.088 0.000 2.665 29 T HA -0.282 4.070 4.350 0.003 0.000 0.268 29 T C 1.821 176.588 174.700 0.112 0.000 1.035 29 T CA 1.849 64.002 62.100 0.088 0.000 1.151 29 T CB -0.298 68.603 68.868 0.055 0.000 0.862 29 T HN 0.430 nan 8.240 nan 0.000 0.438 30 E N -0.683 119.586 120.200 0.114 0.000 2.051 30 E HA -0.172 4.180 4.350 0.003 0.000 0.192 30 E C 2.009 178.697 176.600 0.145 0.000 0.991 30 E CA 1.188 57.652 56.400 0.107 0.000 0.799 30 E CB -0.206 29.552 29.700 0.096 0.000 0.748 30 E HN 0.680 nan 8.360 nan 0.000 0.449 31 W N 1.143 122.450 121.300 0.011 0.000 2.358 31 W HA -0.166 4.494 4.660 -0.000 0.000 0.303 31 W C 1.865 178.411 176.519 0.044 0.000 1.208 31 W CA 1.423 58.779 57.345 0.018 0.000 1.274 31 W CB -0.252 29.207 29.460 -0.003 0.000 1.138 31 W HN 0.059 nan 8.180 nan 0.000 0.515 32 L N 0.371 121.777 121.223 0.306 0.000 2.046 32 L HA -0.222 4.119 4.340 0.003 0.000 0.208 32 L C 2.745 179.677 176.870 0.103 0.000 1.077 32 L CA 1.492 56.441 54.840 0.181 0.000 0.747 32 L CB -1.406 40.762 42.059 0.181 0.000 0.896 32 L HN 0.107 nan 8.230 nan 0.000 0.432 33 A N -0.396 122.465 122.820 0.067 0.000 1.877 33 A HA -0.272 4.049 4.320 0.003 0.000 0.216 33 A C 2.199 179.758 177.584 -0.043 0.000 1.186 33 A CA 1.700 53.752 52.037 0.024 0.000 0.620 33 A CB -0.572 18.444 19.000 0.026 0.000 0.822 33 A HN 0.469 nan 8.150 nan 0.000 0.443 34 Q N -0.787 118.961 119.800 -0.086 0.000 2.152 34 Q HA -0.189 4.153 4.340 0.003 0.000 0.206 34 Q C 1.685 177.548 176.000 -0.228 0.000 0.985 34 Q CA 1.505 57.218 55.803 -0.150 0.000 0.863 34 Q CB -0.119 28.516 28.738 -0.171 0.000 0.904 34 Q HN 0.623 nan 8.270 nan 0.000 0.422 35 Q N -1.150 118.457 119.800 -0.323 0.000 2.365 35 Q HA 0.090 4.432 4.340 0.003 0.000 0.203 35 Q C 0.783 176.667 176.000 -0.194 0.000 0.929 35 Q CA 0.761 56.363 55.803 -0.335 0.000 0.948 35 Q CB 1.157 29.518 28.738 -0.628 0.000 1.043 35 Q HN 0.564 nan 8.270 nan 0.000 0.505 36 G N 0.909 109.624 108.800 -0.142 0.000 2.143 36 G HA2 -0.264 3.698 3.960 0.003 0.000 0.249 36 G HA3 -0.264 3.698 3.960 0.003 0.000 0.249 36 G C -0.193 174.578 174.900 -0.215 0.000 0.981 36 G CA -0.247 44.742 45.100 -0.185 0.000 0.665 36 G HN 0.278 nan 8.290 nan 0.000 0.528 37 F N 2.030 121.932 119.950 -0.082 0.000 2.384 37 F HA 0.564 5.091 4.527 0.001 0.000 0.338 37 F C 1.264 177.053 175.800 -0.018 0.000 1.103 37 F CA 0.063 58.043 58.000 -0.034 0.000 1.157 37 F CB 1.565 40.564 39.000 -0.001 0.000 1.167 37 F HN 0.231 nan 8.300 nan 0.000 0.529 38 S N 1.531 117.327 115.700 0.159 0.000 2.554 38 S HA 0.754 5.226 4.470 0.003 0.000 0.278 38 S C -0.436 174.241 174.600 0.128 0.000 1.242 38 S CA -0.499 57.764 58.200 0.106 0.000 1.051 38 S CB 1.270 64.505 63.200 0.058 0.000 0.986 38 S HN 0.745 nan 8.310 nan 0.000 0.502 39 S N 1.149 116.903 115.700 0.089 0.000 2.537 39 S HA 0.759 5.230 4.470 0.003 0.000 0.271 39 S C -0.404 174.223 174.600 0.046 0.000 1.148 39 S CA -0.733 57.509 58.200 0.070 0.000 0.868 39 S CB 0.858 64.101 63.200 0.072 0.000 1.115 39 S HN 1.493 nan 8.310 nan 0.000 0.461 40 A N 1.398 124.238 122.820 0.034 0.000 2.313 40 A HA 0.723 5.044 4.320 0.003 0.000 0.261 40 A C 0.825 178.422 177.584 0.021 0.000 1.090 40 A CA 0.184 52.235 52.037 0.024 0.000 0.807 40 A CB -0.601 18.410 19.000 0.018 0.000 1.055 40 A HN 1.806 nan 8.150 nan 0.000 0.492 41 Q N 0.761 120.571 119.800 0.017 0.000 2.315 41 Q HA 0.400 4.742 4.340 0.003 0.000 0.289 41 Q C -2.294 173.712 176.000 0.010 0.000 1.044 41 Q CA -0.778 55.033 55.803 0.014 0.000 0.920 41 Q CB -1.476 27.269 28.738 0.011 0.000 1.214 41 Q HN 0.674 nan 8.270 nan 0.000 0.392 42 P HA 0.086 nan 4.420 nan 0.000 0.265 42 P C -0.638 176.662 177.300 -0.001 0.000 1.193 42 P CA -0.104 62.998 63.100 0.002 0.000 0.765 42 P CB 0.628 32.328 31.700 0.000 0.000 0.823 43 E N 1.402 121.600 120.200 -0.004 0.000 2.223 43 E HA 0.191 4.543 4.350 0.003 0.000 0.282 43 E C -0.549 176.046 176.600 -0.008 0.000 1.046 43 E CA -0.504 55.893 56.400 -0.005 0.000 0.857 43 E CB 0.872 30.568 29.700 -0.006 0.000 1.055 43 E HN 0.172 nan 8.360 nan 0.000 0.409 44 V N 4.777 124.688 119.914 -0.006 0.000 2.383 44 V HA 0.245 4.367 4.120 0.003 0.000 0.275 44 V C 0.209 176.299 176.094 -0.008 0.000 1.036 44 V CA -0.489 61.806 62.300 -0.008 0.000 0.889 44 V CB 1.131 32.950 31.823 -0.006 0.000 0.985 44 V HN 0.459 nan 8.190 nan 0.000 0.459 45 V N 2.565 122.473 119.914 -0.010 0.000 3.078 45 V HA 1.006 5.128 4.120 0.003 0.000 0.311 45 V C 0.104 176.192 176.094 -0.010 0.000 1.138 45 V CA -0.924 61.371 62.300 -0.009 0.000 1.007 45 V CB 1.766 33.583 31.823 -0.010 0.000 1.045 45 V HN 0.977 nan 8.190 nan 0.000 0.432 46 A N 1.717 124.532 122.820 -0.009 0.000 2.406 46 A HA 0.413 4.734 4.320 0.003 0.000 0.243 46 A C 0.234 177.812 177.584 -0.010 0.000 1.082 46 A CA -0.230 51.802 52.037 -0.009 0.000 0.786 46 A CB -0.228 18.768 19.000 -0.007 0.000 1.029 46 A HN 0.982 nan 8.150 nan 0.000 0.495 47 D N 0.103 120.497 120.400 -0.010 0.000 2.400 47 D HA 0.399 5.041 4.640 0.003 0.000 0.238 47 D C 1.030 177.324 176.300 -0.010 0.000 1.157 47 D CA 1.963 55.957 54.000 -0.011 0.000 0.889 47 D CB 0.784 41.577 40.800 -0.011 0.000 1.199 47 D HN 1.089 nan 8.370 nan 0.000 0.436 48 G N 0.850 109.644 108.800 -0.011 0.000 2.513 48 G HA2 -0.290 3.672 3.960 0.003 0.000 0.227 48 G HA3 -0.290 3.672 3.960 0.003 0.000 0.227 48 G C 1.091 175.985 174.900 -0.010 0.000 1.176 48 G CA 0.236 45.330 45.100 -0.009 0.000 0.967 48 G HN 0.381 nan 8.290 nan 0.000 0.587 49 S N 1.834 117.529 115.700 -0.008 0.000 2.392 49 S HA -0.112 4.360 4.470 0.003 0.000 0.232 49 S C -0.107 174.488 174.600 -0.008 0.000 1.041 49 S CA 2.555 60.751 58.200 -0.008 0.000 1.026 49 S CB -0.949 62.248 63.200 -0.006 0.000 0.845 49 S HN 0.543 nan 8.310 nan 0.000 0.465 50 P HA 0.012 nan 4.420 nan 0.000 0.220 50 P C 1.418 178.712 177.300 -0.011 0.000 1.148 50 P CA 0.557 63.652 63.100 -0.009 0.000 0.803 50 P CB -0.066 31.629 31.700 -0.008 0.000 0.782 51 V N 0.046 119.953 119.914 -0.012 0.000 2.270 51 V HA -0.151 3.971 4.120 0.003 0.000 0.245 51 V C 2.636 178.721 176.094 -0.015 0.000 1.043 51 V CA 2.507 64.798 62.300 -0.015 0.000 1.014 51 V CB -1.881 29.932 31.823 -0.017 0.000 0.645 51 V HN 0.148 nan 8.190 nan 0.000 0.447 52 G N -0.168 108.624 108.800 -0.014 0.000 2.469 52 G HA2 -0.362 3.600 3.960 0.003 0.000 0.219 52 G HA3 -0.362 3.600 3.960 0.003 0.000 0.219 52 G C 1.505 176.398 174.900 -0.013 0.000 1.150 52 G CA 1.332 46.424 45.100 -0.014 0.000 0.763 52 G HN 0.563 nan 8.290 nan 0.000 0.561 53 E N 0.966 121.160 120.200 -0.011 0.000 2.047 53 E HA 0.066 4.418 4.350 0.003 0.000 0.191 53 E C 2.686 179.280 176.600 -0.009 0.000 0.987 53 E CA 1.528 57.922 56.400 -0.009 0.000 0.799 53 E CB -0.632 29.064 29.700 -0.007 0.000 0.752 53 E HN 0.282 nan 8.360 nan 0.000 0.449 54 A N 0.605 123.419 122.820 -0.011 0.000 1.933 54 A HA -0.131 4.191 4.320 0.003 0.000 0.218 54 A C 2.327 179.903 177.584 -0.013 0.000 1.175 54 A CA 1.448 53.478 52.037 -0.011 0.000 0.628 54 A CB -0.782 18.210 19.000 -0.012 0.000 0.814 54 A HN 0.354 nan 8.150 nan 0.000 0.444 55 L N -1.074 120.139 121.223 -0.016 0.000 1.989 55 L HA -0.230 4.112 4.340 0.003 0.000 0.211 55 L C 2.925 179.785 176.870 -0.017 0.000 1.071 55 L CA 1.766 56.594 54.840 -0.020 0.000 0.749 55 L CB -0.492 41.553 42.059 -0.024 0.000 0.890 55 L HN 0.360 nan 8.230 nan 0.000 0.431 56 R N 0.208 120.699 120.500 -0.014 0.000 2.091 56 R HA -0.204 4.138 4.340 0.003 0.000 0.238 56 R C 2.676 178.971 176.300 -0.009 0.000 1.136 56 R CA 1.940 58.033 56.100 -0.012 0.000 0.959 56 R CB -0.587 29.707 30.300 -0.010 0.000 0.856 56 R HN 0.350 nan 8.270 nan 0.000 0.437 57 K N 0.906 121.302 120.400 -0.007 0.000 2.063 57 K HA -0.080 4.242 4.320 0.003 0.000 0.208 57 K C 2.111 178.708 176.600 -0.004 0.000 1.048 57 K CA 1.716 58.000 56.287 -0.004 0.000 0.928 57 K CB -0.997 31.500 32.500 -0.004 0.000 0.713 57 K HN 0.387 nan 8.250 nan 0.000 0.442 58 A N 0.704 123.520 122.820 -0.006 0.000 1.898 58 A HA 0.078 4.400 4.320 0.003 0.000 0.216 58 A C 2.455 180.036 177.584 -0.004 0.000 1.181 58 A CA 1.428 53.462 52.037 -0.005 0.000 0.620 58 A CB -0.278 18.717 19.000 -0.010 0.000 0.819 58 A HN 0.489 nan 8.150 nan 0.000 0.442 59 I N 0.266 120.830 120.570 -0.009 0.000 2.208 59 I HA -0.263 3.909 4.170 0.003 0.000 0.245 59 I C 1.473 177.588 176.117 -0.004 0.000 1.097 59 I CA 1.520 62.814 61.300 -0.010 0.000 1.363 59 I CB -0.406 37.584 38.000 -0.017 0.000 1.051 59 I HN 0.230 nan 8.210 nan 0.000 0.413 60 D N 0.493 120.891 120.400 -0.003 0.000 2.310 60 D HA -0.138 4.504 4.640 0.003 0.000 0.212 60 D C 1.458 177.760 176.300 0.004 0.000 0.965 60 D CA 0.933 54.933 54.000 0.000 0.000 0.879 60 D CB -0.329 40.471 40.800 -0.000 0.000 0.921 60 D HN 0.318 nan 8.370 nan 0.000 0.510 61 D N 0.343 120.746 120.400 0.005 0.000 2.355 61 D HA -0.077 4.565 4.640 0.003 0.000 0.218 61 D C 0.147 176.455 176.300 0.013 0.000 1.004 61 D CA 0.256 54.262 54.000 0.009 0.000 0.880 61 D CB -0.091 40.715 40.800 0.011 0.000 0.911 61 D HN 0.041 nan 8.370 nan 0.000 0.528 62 D N 0.169 120.576 120.400 0.012 0.000 2.686 62 D HA -0.176 4.466 4.640 0.003 0.000 0.235 62 D C -0.085 176.230 176.300 0.025 0.000 1.160 62 D CA 0.305 54.314 54.000 0.016 0.000 0.645 62 D CB -1.050 39.759 40.800 0.016 0.000 1.039 62 D HN 0.129 nan 8.370 nan 0.000 0.423 63 V N -2.909 117.021 119.914 0.027 0.000 3.133 63 V HA 0.322 4.443 4.120 0.003 0.000 0.305 63 V C 1.524 177.650 176.094 0.054 0.000 1.084 63 V CA 0.066 62.393 62.300 0.045 0.000 1.089 63 V CB 1.344 33.192 31.823 0.041 0.000 1.073 63 V HN 0.017 nan 8.190 nan 0.000 0.477 64 D N 0.710 121.166 120.400 0.093 0.000 2.194 64 D HA 0.098 4.740 4.640 0.003 0.000 0.204 64 D C 0.325 176.677 176.300 0.087 0.000 0.964 64 D CA 1.262 55.329 54.000 0.111 0.000 0.846 64 D CB 0.685 41.595 40.800 0.184 0.000 0.962 64 D HN 0.427 nan 8.370 nan 0.000 0.490 65 V N 1.234 121.182 119.914 0.056 0.000 2.808 65 V HA 0.356 4.478 4.120 0.003 0.000 0.308 65 V C -0.605 175.457 176.094 -0.054 0.000 1.099 65 V CA -0.710 61.576 62.300 -0.023 0.000 0.920 65 V CB 2.884 34.638 31.823 -0.114 0.000 1.014 65 V HN -0.113 nan 8.190 nan 0.000 0.425 66 I N 5.205 125.741 120.570 -0.057 0.000 2.418 66 I HA 0.501 4.672 4.170 0.003 0.000 0.287 66 I C -0.852 175.219 176.117 -0.077 0.000 1.008 66 I CA -0.419 60.846 61.300 -0.058 0.000 1.104 66 I CB 1.699 39.673 38.000 -0.042 0.000 1.264 66 I HN 0.313 nan 8.210 nan 0.000 0.438 67 L N 6.011 127.183 121.223 -0.086 0.000 2.313 67 L HA 0.562 4.904 4.340 0.003 0.000 0.283 67 L C 0.228 177.051 176.870 -0.079 0.000 1.013 67 L CA -0.543 54.237 54.840 -0.101 0.000 0.816 67 L CB 1.822 43.800 42.059 -0.135 0.000 1.236 67 L HN 0.599 nan 8.230 nan 0.000 0.419 68 T N -0.650 113.859 114.554 -0.075 0.000 2.925 68 T HA 0.614 4.965 4.350 0.003 0.000 0.285 68 T C -0.314 174.346 174.700 -0.067 0.000 1.021 68 T CA -0.738 61.325 62.100 -0.061 0.000 1.042 68 T CB 2.076 70.914 68.868 -0.050 0.000 1.037 68 T HN 0.473 nan 8.240 nan 0.000 0.481 69 S N 0.673 116.340 115.700 -0.055 0.000 2.571 69 S HA 0.764 5.236 4.470 0.003 0.000 0.284 69 S C -0.055 174.520 174.600 -0.041 0.000 1.128 69 S CA 0.478 58.645 58.200 -0.055 0.000 0.970 69 S CB 0.483 63.648 63.200 -0.057 0.000 1.039 69 S HN 2.229 nan 8.310 nan 0.000 0.485 70 G N 2.104 110.881 108.800 -0.039 0.000 2.629 70 G HA2 0.418 4.379 3.960 0.003 0.000 0.686 70 G HA3 0.418 4.379 3.960 0.003 0.000 0.686 70 G C 0.676 175.559 174.900 -0.028 0.000 1.232 70 G CA 0.249 45.331 45.100 -0.031 0.000 0.803 70 G HN 2.237 nan 8.290 nan 0.000 0.638 71 G N -1.139 107.647 108.800 -0.023 0.000 2.176 71 G HA2 0.082 4.044 3.960 0.003 0.000 0.252 71 G HA3 0.082 4.044 3.960 0.003 0.000 0.252 71 G C 1.184 176.072 174.900 -0.021 0.000 1.024 71 G CA 1.798 46.886 45.100 -0.020 0.000 0.755 71 G HN 2.596 nan 8.290 nan 0.000 0.507 72 T N -2.822 111.718 114.554 -0.023 0.000 3.054 72 T HA 0.546 4.898 4.350 0.003 0.000 0.255 72 T C 1.592 176.281 174.700 -0.020 0.000 1.035 72 T CA 1.073 63.159 62.100 -0.023 0.000 0.941 72 T CB 0.900 69.751 68.868 -0.028 0.000 1.026 72 T HN 1.175 nan 8.240 nan 0.000 0.533 73 G N 2.136 110.926 108.800 -0.018 0.000 2.546 73 G HA2 0.500 4.462 3.960 0.003 0.000 0.239 73 G HA3 0.500 4.462 3.960 0.003 0.000 0.239 73 G C 0.762 175.654 174.900 -0.013 0.000 1.476 73 G CA -0.226 44.865 45.100 -0.015 0.000 1.064 73 G HN 0.638 nan 8.290 nan 0.000 0.561 74 I N -2.279 118.285 120.570 -0.011 0.000 4.082 74 I HA 0.577 4.749 4.170 0.003 0.000 0.337 74 I C 1.107 177.219 176.117 -0.008 0.000 1.352 74 I CA -0.307 60.987 61.300 -0.009 0.000 1.097 74 I CB 0.123 38.118 38.000 -0.008 0.000 1.048 74 I HN 0.301 nan 8.210 nan 0.000 0.393 75 A N 3.143 125.957 122.820 -0.009 0.000 2.466 75 A HA 0.286 4.608 4.320 0.003 0.000 0.238 75 A C -0.890 176.689 177.584 -0.008 0.000 1.074 75 A CA -0.675 51.357 52.037 -0.008 0.000 0.774 75 A CB -0.462 18.533 19.000 -0.009 0.000 1.015 75 A HN 0.242 nan 8.150 nan 0.000 0.498 76 P HA -0.190 nan 4.420 nan 0.000 0.216 76 P C 1.216 178.512 177.300 -0.007 0.000 1.154 76 P CA 2.355 65.452 63.100 -0.007 0.000 0.865 76 P CB -0.387 31.310 31.700 -0.006 0.000 0.789 77 T N -4.625 109.925 114.554 -0.008 0.000 3.129 77 T HA 0.050 4.402 4.350 0.003 0.000 0.251 77 T C 0.380 175.074 174.700 -0.010 0.000 1.117 77 T CA -0.155 61.940 62.100 -0.008 0.000 1.034 77 T CB -0.728 68.135 68.868 -0.008 0.000 0.968 77 T HN -0.091 nan 8.240 nan 0.000 0.526 78 D N 3.008 123.402 120.400 -0.011 0.000 2.455 78 D HA 0.220 4.862 4.640 0.003 0.000 0.234 78 D C 0.760 177.053 176.300 -0.012 0.000 1.224 78 D CA 0.043 54.035 54.000 -0.012 0.000 0.999 78 D CB 0.638 41.430 40.800 -0.013 0.000 1.072 78 D HN 0.553 nan 8.370 nan 0.000 0.514 79 S N -0.808 114.884 115.700 -0.013 0.000 2.730 79 S HA 0.020 4.492 4.470 0.003 0.000 0.244 79 S C 1.527 176.118 174.600 -0.015 0.000 1.022 79 S CA -0.494 57.698 58.200 -0.012 0.000 1.014 79 S CB 0.453 63.647 63.200 -0.011 0.000 0.963 79 S HN 0.155 nan 8.310 nan 0.000 0.540 80 T N 4.061 118.605 114.554 -0.017 0.000 2.699 80 T HA -0.040 4.312 4.350 0.003 0.000 0.268 80 T C -0.892 173.795 174.700 -0.021 0.000 1.036 80 T CA 1.914 64.001 62.100 -0.021 0.000 1.147 80 T CB -1.397 67.456 68.868 -0.025 0.000 0.862 80 T HN 0.407 nan 8.240 nan 0.000 0.446 81 P HA 0.006 nan 4.420 nan 0.000 0.217 81 P C 0.721 178.012 177.300 -0.016 0.000 1.151 81 P CA 1.099 64.187 63.100 -0.019 0.000 0.828 81 P CB -0.137 31.553 31.700 -0.016 0.000 0.788 82 D N -1.007 119.385 120.400 -0.013 0.000 2.144 82 D HA -0.172 4.470 4.640 0.003 0.000 0.199 82 D C 2.089 178.382 176.300 -0.012 0.000 0.984 82 D CA 0.887 54.880 54.000 -0.011 0.000 0.834 82 D CB -0.527 40.268 40.800 -0.009 0.000 0.955 82 D HN 0.128 nan 8.370 nan 0.000 0.465 83 Q N 0.077 119.869 119.800 -0.014 0.000 2.167 83 Q HA -0.067 4.275 4.340 0.003 0.000 0.202 83 Q C 2.165 178.154 176.000 -0.019 0.000 0.970 83 Q CA 1.142 56.936 55.803 -0.015 0.000 0.855 83 Q CB -0.410 28.318 28.738 -0.016 0.000 0.911 83 Q HN 0.355 nan 8.270 nan 0.000 0.438 84 T N 0.743 115.284 114.554 -0.022 0.000 2.812 84 T HA -0.043 4.309 4.350 0.003 0.000 0.264 84 T C 2.127 176.811 174.700 -0.027 0.000 1.042 84 T CA 0.901 62.984 62.100 -0.028 0.000 1.140 84 T CB -0.156 68.693 68.868 -0.032 0.000 0.870 84 T HN 0.010 nan 8.240 nan 0.000 0.445 85 V N 1.978 121.880 119.914 -0.020 0.000 2.392 85 V HA -0.191 3.931 4.120 0.003 0.000 0.249 85 V C 2.861 178.947 176.094 -0.013 0.000 1.059 85 V CA 1.713 64.005 62.300 -0.014 0.000 1.051 85 V CB -1.121 30.698 31.823 -0.006 0.000 0.658 85 V HN 0.537 nan 8.190 nan 0.000 0.455 86 A N -0.000 122.812 122.820 -0.013 0.000 2.067 86 A HA -0.071 4.251 4.320 0.003 0.000 0.219 86 A C 2.182 179.757 177.584 -0.015 0.000 1.158 86 A CA 1.895 53.925 52.037 -0.011 0.000 0.661 86 A CB -0.359 18.635 19.000 -0.009 0.000 0.801 86 A HN 0.741 nan 8.150 nan 0.000 0.452 87 V N -2.482 117.419 119.914 -0.023 0.000 3.661 87 V HA 0.277 4.399 4.120 0.003 0.000 0.271 87 V C 0.789 176.857 176.094 -0.044 0.000 1.315 87 V CA 0.334 62.617 62.300 -0.029 0.000 1.072 87 V CB -0.727 31.078 31.823 -0.029 0.000 0.830 87 V HN 0.428 nan 8.190 nan 0.000 0.443 88 V N -1.324 118.557 119.914 -0.055 0.000 2.785 88 V HA 0.502 4.623 4.120 0.003 0.000 0.300 88 V C 1.047 177.091 176.094 -0.082 0.000 1.062 88 V CA 0.090 62.331 62.300 -0.098 0.000 1.029 88 V CB 1.254 33.004 31.823 -0.121 0.000 1.024 88 V HN 0.236 nan 8.190 nan 0.000 0.477 89 D N 1.596 121.911 120.400 -0.141 0.000 2.183 89 D HA 0.107 4.749 4.640 0.003 0.000 0.203 89 D C 0.164 176.526 176.300 0.103 0.000 0.969 89 D CA 2.142 56.126 54.000 -0.027 0.000 0.842 89 D CB -0.014 40.789 40.800 0.004 0.000 0.957 89 D HN 0.877 nan 8.370 nan 0.000 0.484 90 Y N -2.321 117.982 120.300 0.004 0.000 2.713 90 Y HA 0.524 5.077 4.550 0.005 0.000 0.335 90 Y C -1.383 174.519 175.900 0.003 0.000 1.222 90 Y CA -1.390 56.713 58.100 0.004 0.000 1.061 90 Y CB 0.547 39.010 38.460 0.005 0.000 1.314 90 Y HN -0.347 nan 8.280 nan 0.000 0.453 91 L N 2.092 123.443 121.223 0.214 0.000 2.332 91 L HA 0.672 5.014 4.340 0.003 0.000 0.269 91 L C -0.622 176.346 176.870 0.164 0.000 1.016 91 L CA -1.071 53.838 54.840 0.115 0.000 0.809 91 L CB 1.961 44.060 42.059 0.067 0.000 1.280 91 L HN 0.654 nan 8.230 nan 0.000 0.447 92 I N 1.828 122.456 120.570 0.096 0.000 2.698 92 I HA 0.203 4.375 4.170 0.003 0.000 0.276 92 I C -1.721 174.424 176.117 0.048 0.000 1.166 92 I CA -1.128 60.225 61.300 0.088 0.000 1.101 92 I CB 1.302 39.355 38.000 0.088 0.000 1.305 92 I HN 0.427 nan 8.210 nan 0.000 0.526 93 P HA -0.081 nan 4.420 nan 0.000 0.219 93 P C 1.597 178.908 177.300 0.017 0.000 1.150 93 P CA 1.090 64.204 63.100 0.024 0.000 0.814 93 P CB 0.365 32.078 31.700 0.021 0.000 0.787 94 G N 0.482 109.295 108.800 0.021 0.000 2.432 94 G HA2 -0.224 3.738 3.960 0.003 0.000 0.219 94 G HA3 -0.224 3.738 3.960 0.003 0.000 0.219 94 G C 1.474 176.384 174.900 0.016 0.000 1.135 94 G CA 0.437 45.547 45.100 0.017 0.000 0.767 94 G HN 0.229 nan 8.290 nan 0.000 0.550 95 L N 1.165 122.400 121.223 0.019 0.000 2.044 95 L HA 0.321 4.663 4.340 0.003 0.000 0.205 95 L C 3.039 179.908 176.870 -0.001 0.000 1.075 95 L CA 1.936 56.784 54.840 0.014 0.000 0.747 95 L CB -0.814 41.256 42.059 0.020 0.000 0.903 95 L HN 0.199 nan 8.230 nan 0.000 0.435 96 A N -0.774 122.044 122.820 -0.002 0.000 1.940 96 A HA -0.258 4.064 4.320 0.003 0.000 0.219 96 A C 2.252 179.830 177.584 -0.010 0.000 1.176 96 A CA 1.868 53.899 52.037 -0.011 0.000 0.631 96 A CB -0.659 18.336 19.000 -0.009 0.000 0.814 96 A HN 0.532 nan 8.150 nan 0.000 0.446 97 E N 0.021 120.219 120.200 -0.003 0.000 2.107 97 E HA 0.022 4.374 4.350 0.003 0.000 0.191 97 E C 2.036 178.633 176.600 -0.005 0.000 0.982 97 E CA 1.309 57.707 56.400 -0.004 0.000 0.809 97 E CB -0.451 29.250 29.700 0.000 0.000 0.756 97 E HN 0.467 nan 8.360 nan 0.000 0.459 98 A N 0.530 123.348 122.820 -0.002 0.000 1.908 98 A HA -0.177 4.145 4.320 0.003 0.000 0.218 98 A C 2.297 179.874 177.584 -0.012 0.000 1.181 98 A CA 1.603 53.638 52.037 -0.002 0.000 0.627 98 A CB -0.739 18.264 19.000 0.005 0.000 0.818 98 A HN 0.351 nan 8.150 nan 0.000 0.445 99 I N -1.052 119.505 120.570 -0.021 0.000 2.179 99 I HA -0.271 3.900 4.170 0.003 0.000 0.242 99 I C 2.797 178.895 176.117 -0.032 0.000 1.088 99 I CA 1.361 62.639 61.300 -0.036 0.000 1.357 99 I CB -0.356 37.614 38.000 -0.050 0.000 1.051 99 I HN 0.288 nan 8.210 nan 0.000 0.409 100 R N 0.443 120.929 120.500 -0.024 0.000 2.080 100 R HA -0.255 4.087 4.340 0.003 0.000 0.236 100 R C 2.639 178.930 176.300 -0.016 0.000 1.137 100 R CA 2.202 58.289 56.100 -0.020 0.000 0.943 100 R CB -0.861 29.430 30.300 -0.015 0.000 0.846 100 R HN 0.498 nan 8.270 nan 0.000 0.431 101 Q N 0.667 120.459 119.800 -0.012 0.000 2.226 101 Q HA -0.134 4.208 4.340 0.003 0.000 0.204 101 Q C 1.931 177.926 176.000 -0.008 0.000 0.975 101 Q CA 1.864 57.663 55.803 -0.008 0.000 0.866 101 Q CB -0.799 27.936 28.738 -0.004 0.000 0.915 101 Q HN 0.624 nan 8.270 nan 0.000 0.440 102 S N -1.021 114.671 115.700 -0.012 0.000 2.469 102 S HA 0.096 4.568 4.470 0.003 0.000 0.238 102 S C 2.038 176.630 174.600 -0.015 0.000 0.998 102 S CA 1.112 59.305 58.200 -0.013 0.000 0.957 102 S CB -0.410 62.778 63.200 -0.020 0.000 0.764 102 S HN 0.785 nan 8.310 nan 0.000 0.514 103 G N 0.506 109.296 108.800 -0.017 0.000 2.985 103 G HA2 0.408 4.370 3.960 0.003 0.000 0.209 103 G HA3 0.408 4.370 3.960 0.003 0.000 0.209 103 G C 0.210 175.103 174.900 -0.011 0.000 1.165 103 G CA -0.309 44.782 45.100 -0.016 0.000 0.776 103 G HN 0.466 nan 8.290 nan 0.000 0.541 104 L N 0.656 121.874 121.223 -0.008 0.000 2.334 104 L HA 0.366 4.708 4.340 0.003 0.000 0.273 104 L C -1.240 175.629 176.870 -0.003 0.000 1.013 104 L CA -1.835 53.002 54.840 -0.006 0.000 0.816 104 L CB 2.424 44.480 42.059 -0.005 0.000 1.278 104 L HN -0.108 nan 8.230 nan 0.000 0.431 105 P HA 0.059 nan 4.420 nan 0.000 0.255 105 P C 0.921 178.219 177.300 -0.003 0.000 1.248 105 P CA 0.192 63.290 63.100 -0.003 0.000 0.807 105 P CB 0.274 31.973 31.700 -0.001 0.000 1.150 106 K N 0.554 120.952 120.400 -0.004 0.000 2.097 106 K HA 0.005 4.327 4.320 0.003 0.000 0.206 106 K C 1.248 177.845 176.600 -0.005 0.000 1.049 106 K CA 1.454 57.739 56.287 -0.004 0.000 0.933 106 K CB -0.887 31.611 32.500 -0.004 0.000 0.717 106 K HN 0.164 nan 8.250 nan 0.000 0.442 107 V N 1.591 121.501 119.914 -0.007 0.000 2.315 107 V HA 0.186 4.307 4.120 0.003 0.000 0.265 107 V C -2.213 173.876 176.094 -0.008 0.000 1.019 107 V CA -1.126 61.169 62.300 -0.008 0.000 0.824 107 V CB 1.418 33.235 31.823 -0.011 0.000 1.072 107 V HN 0.133 nan 8.190 nan 0.000 0.448 108 P HA -0.185 nan 4.420 nan 0.000 0.217 108 P C 1.769 179.065 177.300 -0.007 0.000 1.148 108 P CA 1.812 64.908 63.100 -0.006 0.000 0.834 108 P CB 0.040 31.737 31.700 -0.005 0.000 0.783 109 T N -4.849 109.700 114.554 -0.008 0.000 3.155 109 T HA -0.018 4.334 4.350 0.003 0.000 0.264 109 T C 1.729 176.422 174.700 -0.012 0.000 1.160 109 T CA 0.846 62.941 62.100 -0.009 0.000 1.075 109 T CB -1.116 67.746 68.868 -0.010 0.000 0.921 109 T HN -0.019 nan 8.240 nan 0.000 0.533 110 S N 1.591 117.283 115.700 -0.012 0.000 2.420 110 S HA -0.108 4.364 4.470 0.003 0.000 0.237 110 S C 2.242 176.834 174.600 -0.014 0.000 1.023 110 S CA 1.329 59.520 58.200 -0.015 0.000 0.991 110 S CB -0.658 62.533 63.200 -0.015 0.000 0.792 110 S HN 0.765 nan 8.310 nan 0.000 0.488 111 V N -0.153 119.754 119.914 -0.011 0.000 2.913 111 V HA 0.054 4.176 4.120 0.003 0.000 0.260 111 V C 1.560 177.648 176.094 -0.010 0.000 1.098 111 V CA 1.244 63.539 62.300 -0.010 0.000 1.121 111 V CB -0.969 30.850 31.823 -0.007 0.000 0.714 111 V HN 0.452 nan 8.190 nan 0.000 0.487 112 L N 0.858 122.074 121.223 -0.011 0.000 2.478 112 L HA 0.130 4.472 4.340 0.003 0.000 0.223 112 L C 1.658 178.520 176.870 -0.013 0.000 1.140 112 L CA 0.760 55.593 54.840 -0.011 0.000 0.842 112 L CB -0.297 41.756 42.059 -0.010 0.000 0.953 112 L HN 0.395 nan 8.230 nan 0.000 0.452 113 S N 0.584 116.275 115.700 -0.016 0.000 2.516 113 S HA 0.077 4.549 4.470 0.003 0.000 0.282 113 S C 1.106 175.696 174.600 -0.017 0.000 1.286 113 S CA -0.291 57.898 58.200 -0.019 0.000 1.066 113 S CB 0.446 63.632 63.200 -0.024 0.000 0.884 113 S HN 0.273 nan 8.310 nan 0.000 0.491 114 R N 3.407 123.897 120.500 -0.017 0.000 2.359 114 R HA 0.179 4.521 4.340 0.003 0.000 0.231 114 R C 1.270 177.560 176.300 -0.017 0.000 0.913 114 R CA 0.083 56.175 56.100 -0.014 0.000 1.075 114 R CB -0.002 30.290 30.300 -0.012 0.000 1.087 114 R HN 0.694 nan 8.270 nan 0.000 0.515 115 G N 1.221 110.007 108.800 -0.022 0.000 2.391 115 G HA2 0.210 4.172 3.960 0.003 0.000 0.234 115 G HA3 0.210 4.172 3.960 0.003 0.000 0.234 115 G C 0.228 175.114 174.900 -0.023 0.000 1.284 115 G CA -0.218 44.866 45.100 -0.027 0.000 0.873 115 G HN 0.087 nan 8.290 nan 0.000 0.549 116 V N -0.595 119.304 119.914 -0.024 0.000 3.103 116 V HA 0.823 4.944 4.120 0.003 0.000 0.318 116 V C -0.069 176.009 176.094 -0.026 0.000 1.114 116 V CA -1.260 61.029 62.300 -0.019 0.000 1.020 116 V CB 1.469 33.284 31.823 -0.014 0.000 1.085 116 V HN 0.809 nan 8.190 nan 0.000 0.446 117 C N 1.128 120.417 119.300 -0.018 0.000 2.561 117 C HA 1.055 5.517 4.460 0.003 0.000 0.319 117 C C 0.634 175.611 174.990 -0.021 0.000 1.198 117 C CA 0.387 59.391 59.018 -0.022 0.000 1.665 117 C CB 0.714 28.447 27.740 -0.011 0.000 2.258 117 C HN 1.548 nan 8.230 nan 0.000 0.493 118 G N 0.556 109.326 108.800 -0.050 0.000 2.550 118 G HA2 0.622 4.583 3.960 0.003 0.000 0.293 118 G HA3 0.622 4.583 3.960 0.003 0.000 0.293 118 G C -2.127 172.659 174.900 -0.190 0.000 1.402 118 G CA -0.300 44.739 45.100 -0.101 0.000 0.784 118 G HN 0.629 nan 8.290 nan 0.000 0.482 119 V N 0.311 119.972 119.914 -0.421 0.000 2.487 119 V HA 0.727 4.849 4.120 0.003 0.000 0.298 119 V C 0.194 176.025 176.094 -0.438 0.000 1.028 119 V CA -0.441 61.577 62.300 -0.470 0.000 0.860 119 V CB 1.397 32.791 31.823 -0.715 0.000 0.991 119 V HN 1.378 nan 8.190 nan 0.000 0.427 120 A N 3.880 126.564 122.820 -0.227 0.000 2.277 120 A HA 0.778 5.100 4.320 0.003 0.000 0.318 120 A C 0.968 178.495 177.584 -0.094 0.000 1.339 120 A CA 0.359 52.308 52.037 -0.147 0.000 0.875 120 A CB 0.351 19.296 19.000 -0.091 0.000 1.158 120 A HN 1.841 nan 8.150 nan 0.000 0.514 121 G N 1.733 110.490 108.800 -0.071 0.000 2.677 121 G HA2 -0.296 3.666 3.960 0.003 0.000 0.321 121 G HA3 -0.296 3.666 3.960 0.003 0.000 0.321 121 G C 0.525 175.422 174.900 -0.004 0.000 1.181 121 G CA 0.721 45.812 45.100 -0.015 0.000 0.965 121 G HN 0.796 nan 8.290 nan 0.000 0.548 122 Q N 1.512 121.313 119.800 0.002 0.000 2.165 122 Q HA 0.314 4.656 4.340 0.003 0.000 0.245 122 Q C -0.210 175.797 176.000 0.012 0.000 0.841 122 Q CA 0.356 56.170 55.803 0.018 0.000 1.078 122 Q CB 0.992 29.749 28.738 0.031 0.000 1.169 122 Q HN 0.467 nan 8.270 nan 0.000 0.475 123 T N 1.445 115.989 114.554 -0.016 0.000 2.786 123 T HA 0.356 4.708 4.350 0.003 0.000 0.283 123 T C -0.511 174.163 174.700 -0.042 0.000 0.992 123 T CA -0.484 61.606 62.100 -0.016 0.000 0.954 123 T CB 1.271 70.127 68.868 -0.020 0.000 0.934 123 T HN 0.118 nan 8.240 nan 0.000 0.440 124 L N 5.369 126.581 121.223 -0.018 0.000 2.331 124 L HA 0.574 4.915 4.340 0.003 0.000 0.278 124 L C -0.928 175.916 176.870 -0.044 0.000 1.106 124 L CA 0.045 54.867 54.840 -0.030 0.000 0.824 124 L CB 0.068 42.133 42.059 0.010 0.000 1.142 124 L HN 0.588 nan 8.230 nan 0.000 0.443 125 I N 5.617 126.151 120.570 -0.060 0.000 2.406 125 I HA 0.442 4.614 4.170 0.003 0.000 0.290 125 I C -0.963 175.119 176.117 -0.058 0.000 0.999 125 I CA -0.776 60.487 61.300 -0.061 0.000 1.124 125 I CB 1.920 39.881 38.000 -0.065 0.000 1.289 125 I HN 0.236 nan 8.210 nan 0.000 0.441 126 V N 5.333 125.207 119.914 -0.066 0.000 2.483 126 V HA 0.293 4.415 4.120 0.003 0.000 0.297 126 V C -0.240 175.808 176.094 -0.076 0.000 1.027 126 V CA -0.787 61.471 62.300 -0.071 0.000 0.855 126 V CB 1.667 33.436 31.823 -0.090 0.000 0.995 126 V HN 0.690 nan 8.190 nan 0.000 0.424 127 N N 4.989 123.651 118.700 -0.064 0.000 2.430 127 N HA 0.550 5.292 4.740 0.003 0.000 0.265 127 N C -0.840 174.627 175.510 -0.073 0.000 1.100 127 N CA -0.433 52.581 53.050 -0.062 0.000 0.961 127 N CB 1.105 39.564 38.487 -0.047 0.000 1.075 127 N HN 0.514 nan 8.380 nan 0.000 0.478 128 L N 3.353 124.526 121.223 -0.083 0.000 2.358 128 L HA 0.596 4.938 4.340 0.003 0.000 0.268 128 L C -1.942 174.885 176.870 -0.072 0.000 1.032 128 L CA -2.123 52.660 54.840 -0.094 0.000 0.805 128 L CB 1.116 43.099 42.059 -0.127 0.000 1.253 128 L HN 0.316 nan 8.230 nan 0.000 0.452 129 P HA 0.063 nan 4.420 nan 0.000 0.275 129 P C 0.173 177.444 177.300 -0.050 0.000 1.266 129 P CA -0.270 62.799 63.100 -0.052 0.000 0.793 129 P CB 0.596 32.268 31.700 -0.048 0.000 1.074 130 G N -0.928 107.849 108.800 -0.039 0.000 3.042 130 G HA2 0.086 4.048 3.960 0.003 0.000 0.212 130 G HA3 0.086 4.048 3.960 0.003 0.000 0.212 130 G C 0.389 175.270 174.900 -0.031 0.000 1.166 130 G CA 0.103 45.182 45.100 -0.034 0.000 0.767 130 G HN 0.638 nan 8.290 nan 0.000 0.546 131 S N -0.449 115.232 115.700 -0.033 0.000 2.593 131 S HA 0.562 5.034 4.470 0.003 0.000 0.297 131 S C -1.803 172.777 174.600 -0.033 0.000 1.112 131 S CA -1.323 56.860 58.200 -0.028 0.000 1.043 131 S CB 2.847 66.033 63.200 -0.023 0.000 1.054 131 S HN -0.138 nan 8.310 nan 0.000 0.516 132 P HA 0.032 nan 4.420 nan 0.000 0.216 132 P C 1.650 178.932 177.300 -0.031 0.000 1.150 132 P CA 1.532 64.615 63.100 -0.027 0.000 0.837 132 P CB -0.319 31.372 31.700 -0.016 0.000 0.786 133 G N -0.425 108.360 108.800 -0.025 0.000 2.402 133 G HA2 -0.170 3.792 3.960 0.003 0.000 0.216 133 G HA3 -0.170 3.792 3.960 0.003 0.000 0.216 133 G C 1.788 176.666 174.900 -0.036 0.000 1.162 133 G CA 0.834 45.919 45.100 -0.025 0.000 0.777 133 G HN 0.349 nan 8.290 nan 0.000 0.539 134 G N 0.441 109.217 108.800 -0.040 0.000 2.418 134 G HA2 -0.138 3.823 3.960 0.003 0.000 0.217 134 G HA3 -0.138 3.823 3.960 0.003 0.000 0.217 134 G C 1.768 176.624 174.900 -0.074 0.000 1.158 134 G CA 1.137 46.207 45.100 -0.050 0.000 0.771 134 G HN 0.303 nan 8.290 nan 0.000 0.545 135 V N 0.734 120.599 119.914 -0.081 0.000 2.295 135 V HA -0.191 3.930 4.120 0.003 0.000 0.246 135 V C 2.980 178.982 176.094 -0.153 0.000 1.049 135 V CA 2.111 64.339 62.300 -0.120 0.000 1.024 135 V CB -0.455 31.305 31.823 -0.104 0.000 0.648 135 V HN 0.338 nan 8.190 nan 0.000 0.447 136 R N -0.188 120.250 120.500 -0.104 0.000 2.081 136 R HA -0.168 4.174 4.340 0.003 0.000 0.235 136 R C 2.089 178.334 176.300 -0.092 0.000 1.131 136 R CA 1.768 57.813 56.100 -0.091 0.000 0.960 136 R CB -0.585 29.696 30.300 -0.032 0.000 0.856 136 R HN 0.527 nan 8.270 nan 0.000 0.436 137 D N -0.071 120.286 120.400 -0.071 0.000 2.106 137 D HA -0.139 4.503 4.640 0.003 0.000 0.191 137 D C 1.945 178.192 176.300 -0.087 0.000 0.997 137 D CA 1.765 55.730 54.000 -0.059 0.000 0.834 137 D CB -0.646 40.126 40.800 -0.046 0.000 0.956 137 D HN 0.395 nan 8.370 nan 0.000 0.448 138 G N 0.680 109.407 108.800 -0.123 0.000 2.418 138 G HA2 -0.186 3.776 3.960 0.003 0.000 0.217 138 G HA3 -0.186 3.776 3.960 0.003 0.000 0.217 138 G C 1.852 176.610 174.900 -0.237 0.000 1.158 138 G CA 0.324 45.333 45.100 -0.152 0.000 0.771 138 G HN 0.250 nan 8.290 nan 0.000 0.545 139 L N 0.887 121.886 121.223 -0.374 0.000 2.131 139 L HA -0.003 4.339 4.340 0.003 0.000 0.210 139 L C 3.140 179.828 176.870 -0.304 0.000 1.092 139 L CA 0.911 55.338 54.840 -0.688 0.000 0.759 139 L CB -0.614 40.778 42.059 -1.112 0.000 0.903 139 L HN 0.321 nan 8.230 nan 0.000 0.435 140 G N -0.405 108.328 108.800 -0.111 0.000 2.422 140 G HA2 -0.186 3.776 3.960 0.003 0.000 0.218 140 G HA3 -0.186 3.776 3.960 0.003 0.000 0.218 140 G C 1.589 176.517 174.900 0.047 0.000 1.146 140 G CA 0.887 46.009 45.100 0.038 0.000 0.769 140 G HN 0.196 nan 8.290 nan 0.000 0.547 141 V N 0.925 120.834 119.914 -0.008 0.000 2.307 141 V HA -0.104 4.018 4.120 0.003 0.000 0.245 141 V C 2.892 179.009 176.094 0.040 0.000 1.045 141 V CA 1.329 63.635 62.300 0.011 0.000 1.024 141 V CB -0.456 31.356 31.823 -0.018 0.000 0.651 141 V HN 0.335 nan 8.190 nan 0.000 0.449 142 L N 0.106 121.324 121.223 -0.008 0.000 2.079 142 L HA -0.204 4.138 4.340 0.003 0.000 0.210 142 L C 2.742 179.769 176.870 0.261 0.000 1.081 142 L CA 1.534 56.408 54.840 0.057 0.000 0.752 142 L CB -0.834 41.150 42.059 -0.125 0.000 0.896 142 L HN 0.404 nan 8.230 nan 0.000 0.433 143 A N 0.314 123.355 122.820 0.368 0.000 1.940 143 A HA -0.176 4.146 4.320 0.003 0.000 0.219 143 A C 2.293 180.006 177.584 0.215 0.000 1.176 143 A CA 1.866 54.147 52.037 0.406 0.000 0.631 143 A CB -1.073 18.165 19.000 0.396 0.000 0.814 143 A HN 0.469 nan 8.150 nan 0.000 0.446 144 G N -1.354 107.546 108.800 0.167 0.000 2.650 144 G HA2 0.161 4.123 3.960 0.003 0.000 0.214 144 G HA3 0.161 4.123 3.960 0.003 0.000 0.214 144 G C 1.088 176.093 174.900 0.174 0.000 1.136 144 G CA 1.546 46.731 45.100 0.142 0.000 0.789 144 G HN 1.185 nan 8.290 nan 0.000 0.536 145 V N -3.567 116.451 119.914 0.173 0.000 3.359 145 V HA 0.328 4.450 4.120 0.003 0.000 0.270 145 V C 2.016 178.216 176.094 0.176 0.000 1.583 145 V CA 0.312 62.731 62.300 0.199 0.000 1.019 145 V CB -0.132 31.778 31.823 0.146 0.000 0.831 145 V HN 0.076 nan 8.190 nan 0.000 0.426 146 L N 1.940 123.268 121.223 0.175 0.000 2.012 146 L HA -0.048 4.294 4.340 0.003 0.000 0.210 146 L C 2.147 179.118 176.870 0.169 0.000 1.073 146 L CA 2.699 57.656 54.840 0.194 0.000 0.748 146 L CB -0.868 41.369 42.059 0.296 0.000 0.891 146 L HN 0.324 nan 8.230 nan 0.000 0.431 147 D N -0.916 119.542 120.400 0.096 0.000 2.106 147 D HA -0.241 4.401 4.640 0.003 0.000 0.191 147 D C 2.071 178.356 176.300 -0.024 0.000 0.997 147 D CA 2.081 56.070 54.000 -0.018 0.000 0.834 147 D CB -0.291 40.405 40.800 -0.172 0.000 0.956 147 D HN 0.593 nan 8.370 nan 0.000 0.448 148 H N -0.044 119.072 119.070 0.077 0.000 2.387 148 H HA 0.013 4.571 4.556 0.004 0.000 0.299 148 H C 2.035 177.403 175.328 0.066 0.000 1.090 148 H CA 1.245 57.328 56.048 0.060 0.000 1.332 148 H CB 0.049 29.842 29.762 0.052 0.000 1.386 148 H HN 0.128 nan 8.280 nan 0.000 0.516 149 A N 0.924 123.860 122.820 0.194 0.000 1.877 149 A HA -0.143 4.179 4.320 0.003 0.000 0.216 149 A C 2.306 179.964 177.584 0.124 0.000 1.186 149 A CA 1.320 53.443 52.037 0.144 0.000 0.620 149 A CB -0.778 18.298 19.000 0.127 0.000 0.822 149 A HN 0.314 nan 8.150 nan 0.000 0.443 150 L N -0.511 120.788 121.223 0.126 0.000 2.083 150 L HA -0.194 4.148 4.340 0.003 0.000 0.209 150 L C 2.005 178.929 176.870 0.090 0.000 1.083 150 L CA 1.423 56.331 54.840 0.113 0.000 0.752 150 L CB -0.642 41.501 42.059 0.140 0.000 0.899 150 L HN 0.320 nan 8.230 nan 0.000 0.433 151 D N -0.611 119.842 120.400 0.088 0.000 2.149 151 D HA -0.210 4.431 4.640 0.003 0.000 0.201 151 D C 2.118 178.466 176.300 0.080 0.000 0.972 151 D CA 0.957 55.002 54.000 0.075 0.000 0.835 151 D CB -0.049 40.799 40.800 0.081 0.000 0.966 151 D HN 0.353 nan 8.370 nan 0.000 0.476 152 Q N -0.086 119.771 119.800 0.096 0.000 2.119 152 Q HA -0.119 4.222 4.340 0.003 0.000 0.201 152 Q C 2.075 178.123 176.000 0.080 0.000 0.972 152 Q CA 0.605 56.457 55.803 0.082 0.000 0.847 152 Q CB -0.090 28.699 28.738 0.086 0.000 0.903 152 Q HN 0.099 nan 8.270 nan 0.000 0.433 153 L N 0.634 121.912 121.223 0.092 0.000 2.042 153 L HA -0.129 4.213 4.340 0.003 0.000 0.210 153 L C 2.168 179.085 176.870 0.078 0.000 1.076 153 L CA 2.302 57.200 54.840 0.097 0.000 0.749 153 L CB -0.870 41.245 42.059 0.094 0.000 0.893 153 L HN 0.309 nan 8.230 nan 0.000 0.432 154 A N -1.257 121.602 122.820 0.066 0.000 2.167 154 A HA 0.359 4.681 4.320 0.003 0.000 0.214 154 A C 1.361 178.972 177.584 0.045 0.000 1.151 154 A CA 0.685 52.753 52.037 0.051 0.000 0.735 154 A CB -0.901 18.126 19.000 0.044 0.000 0.802 154 A HN 0.835 nan 8.150 nan 0.000 0.467 155 G N -1.493 107.335 108.800 0.048 0.000 2.734 155 G HA2 0.378 4.340 3.960 0.003 0.000 0.277 155 G HA3 0.378 4.340 3.960 0.003 0.000 0.277 155 G C 0.472 175.392 174.900 0.034 0.000 1.099 155 G CA 0.646 45.769 45.100 0.038 0.000 1.218 155 G HN 1.999 nan 8.290 nan 0.000 0.554 156 K N 0.000 120.423 120.400 0.039 0.000 2.780 156 K HA 0.000 4.322 4.320 0.003 0.000 0.191 156 K CA 0.000 56.309 56.287 0.037 0.000 0.838 156 K CB 0.000 32.518 32.500 0.029 0.000 1.064 156 K HN 0.000 nan 8.250 nan 0.000 0.543