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 7upj_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWQRPL VTIKIGGQLK EALLDTGADD TVLEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QILIEICGHK AIGTVLVGPT PVNIIGRNLL TQIGCTLNF 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.314 177.300 0.023 0.000 1.155 1 P CA 0.000 63.119 63.100 0.032 0.000 0.800 1 P CB 0.000 31.725 31.700 0.042 0.000 0.726 2 Q N 1.209 121.024 119.800 0.025 0.000 2.268 2 Q HA 0.656 4.997 4.340 0.003 0.000 0.266 2 Q C -1.718 174.298 176.000 0.027 0.000 1.006 2 Q CA -0.563 55.253 55.803 0.022 0.000 0.824 2 Q CB 1.616 30.369 28.738 0.025 0.000 1.306 2 Q HN 0.444 nan 8.270 nan 0.000 0.424 3 I N 3.375 123.958 120.570 0.021 0.000 2.406 3 I HA 0.369 4.540 4.170 0.003 0.000 0.290 3 I C 0.390 176.515 176.117 0.015 0.000 0.999 3 I CA -0.784 60.531 61.300 0.025 0.000 1.124 3 I CB 2.009 40.020 38.000 0.017 0.000 1.289 3 I HN 0.716 nan 8.210 nan 0.000 0.441 4 T N 3.519 118.093 114.554 0.034 0.000 2.874 4 T HA 0.533 4.884 4.350 0.003 0.000 0.281 4 T C 0.237 174.914 174.700 -0.039 0.000 0.994 4 T CA -0.673 61.421 62.100 -0.010 0.000 1.015 4 T CB 1.388 70.308 68.868 0.088 0.000 1.028 4 T HN 0.466 nan 8.240 nan 0.000 0.523 5 L N 0.454 121.574 121.223 -0.172 0.000 3.062 5 L HA 0.346 4.688 4.340 0.003 0.000 0.255 5 L C 0.847 177.651 176.870 -0.109 0.000 1.274 5 L CA -0.611 54.151 54.840 -0.129 0.000 1.047 5 L CB -0.342 41.626 42.059 -0.151 0.000 1.402 5 L HN 0.773 nan 8.230 nan 0.000 0.550 6 W N 0.349 121.646 121.300 -0.005 0.000 2.467 6 W HA -0.037 4.625 4.660 0.003 0.000 0.275 6 W C 1.093 177.608 176.519 -0.006 0.000 1.239 6 W CA 0.052 57.394 57.345 -0.006 0.000 1.266 6 W CB 0.243 29.701 29.460 -0.004 0.000 1.112 6 W HN 0.236 nan 8.180 nan 0.000 0.576 7 Q N -1.030 118.897 119.800 0.212 0.000 2.552 7 Q HA 0.365 4.707 4.340 0.003 0.000 0.289 7 Q C -0.174 175.866 176.000 0.067 0.000 1.097 7 Q CA -0.936 54.939 55.803 0.119 0.000 0.812 7 Q CB 0.938 29.736 28.738 0.101 0.000 1.460 7 Q HN -0.170 nan 8.270 nan 0.000 0.452 8 R N 1.815 122.341 120.500 0.043 0.000 2.623 8 R HA 0.142 4.483 4.340 0.003 0.000 0.271 8 R C -1.929 174.384 176.300 0.021 0.000 1.043 8 R CA -1.013 55.100 56.100 0.023 0.000 1.083 8 R CB -0.130 30.179 30.300 0.016 0.000 0.974 8 R HN 0.408 nan 8.270 nan 0.000 0.436 9 P HA 0.171 nan 4.420 nan 0.000 0.241 9 P C -0.655 176.650 177.300 0.008 0.000 1.780 9 P CA -0.010 63.096 63.100 0.010 0.000 1.111 9 P CB 0.264 31.965 31.700 0.001 0.000 1.852 10 L N 3.277 124.507 121.223 0.012 0.000 2.334 10 L HA 0.529 4.870 4.340 0.003 0.000 0.277 10 L C 0.765 177.641 176.870 0.011 0.000 1.075 10 L CA -0.738 54.108 54.840 0.009 0.000 0.804 10 L CB 1.676 43.741 42.059 0.009 0.000 1.174 10 L HN 0.161 nan 8.230 nan 0.000 0.438 11 V N -0.787 119.133 119.914 0.009 0.000 3.130 11 V HA 0.628 4.750 4.120 0.003 0.000 0.310 11 V C -0.376 175.724 176.094 0.010 0.000 1.158 11 V CA -0.622 61.686 62.300 0.013 0.000 1.029 11 V CB 1.996 33.828 31.823 0.015 0.000 1.057 11 V HN 0.632 nan 8.190 nan 0.000 0.436 12 T N 3.390 117.952 114.554 0.013 0.000 2.829 12 T HA 0.789 5.141 4.350 0.003 0.000 0.282 12 T C -0.223 174.484 174.700 0.011 0.000 0.990 12 T CA -0.034 62.072 62.100 0.009 0.000 1.028 12 T CB 0.913 69.786 68.868 0.008 0.000 0.951 12 T HN 1.005 nan 8.240 nan 0.000 0.460 13 I N -0.457 120.116 120.570 0.006 0.000 2.892 13 I HA 0.749 4.921 4.170 0.003 0.000 0.306 13 I C -0.798 175.319 176.117 -0.000 0.000 1.078 13 I CA -1.075 60.229 61.300 0.006 0.000 1.032 13 I CB 2.105 40.106 38.000 0.002 0.000 1.229 13 I HN 0.222 nan 8.210 nan 0.000 0.435 14 K N 4.935 125.336 120.400 0.001 0.000 2.502 14 K HA 0.608 4.929 4.320 0.003 0.000 0.254 14 K C -1.955 174.640 176.600 -0.009 0.000 0.947 14 K CA -0.574 55.711 56.287 -0.005 0.000 0.834 14 K CB 2.073 34.572 32.500 -0.002 0.000 1.112 14 K HN 0.858 nan 8.250 nan 0.000 0.427 15 I N 1.356 121.915 120.570 -0.018 0.000 2.619 15 I HA 0.318 4.489 4.170 0.003 0.000 0.292 15 I C 0.522 176.619 176.117 -0.033 0.000 1.100 15 I CA 0.124 61.407 61.300 -0.028 0.000 1.043 15 I CB 1.790 39.766 38.000 -0.040 0.000 1.239 15 I HN 0.841 nan 8.210 nan 0.000 0.420 16 G N 4.583 113.363 108.800 -0.033 0.000 2.283 16 G HA2 -0.181 3.781 3.960 0.003 0.000 0.280 16 G HA3 -0.181 3.781 3.960 0.003 0.000 0.280 16 G C 0.994 175.881 174.900 -0.021 0.000 1.029 16 G CA 0.456 45.537 45.100 -0.032 0.000 0.840 16 G HN 2.113 nan 8.290 nan 0.000 0.505 17 G N -1.923 106.868 108.800 -0.016 0.000 2.225 17 G HA2 -0.191 3.771 3.960 0.003 0.000 0.267 17 G HA3 -0.191 3.771 3.960 0.003 0.000 0.267 17 G C 0.046 174.938 174.900 -0.013 0.000 1.024 17 G CA 1.201 46.294 45.100 -0.011 0.000 0.784 17 G HN 1.222 nan 8.290 nan 0.000 0.507 18 Q N -1.067 118.723 119.800 -0.017 0.000 2.347 18 Q HA 0.634 4.976 4.340 0.003 0.000 0.271 18 Q C 0.246 176.237 176.000 -0.015 0.000 1.064 18 Q CA -0.895 54.898 55.803 -0.017 0.000 0.800 18 Q CB 1.911 30.636 28.738 -0.023 0.000 1.304 18 Q HN 0.256 nan 8.270 nan 0.000 0.438 19 L N 2.479 123.694 121.223 -0.012 0.000 2.371 19 L HA 0.477 4.818 4.340 0.003 0.000 0.272 19 L C -0.126 176.737 176.870 -0.012 0.000 1.124 19 L CA 0.136 54.970 54.840 -0.010 0.000 0.816 19 L CB 0.571 42.626 42.059 -0.007 0.000 1.129 19 L HN 0.514 nan 8.230 nan 0.000 0.448 20 K N 2.224 122.618 120.400 -0.010 0.000 2.536 20 K HA 0.406 4.728 4.320 0.003 0.000 0.269 20 K C -1.399 175.196 176.600 -0.007 0.000 0.965 20 K CA -0.857 55.423 56.287 -0.012 0.000 0.860 20 K CB 2.897 35.386 32.500 -0.018 0.000 1.423 20 K HN 0.438 nan 8.250 nan 0.000 0.438 21 E N 0.585 120.781 120.200 -0.007 0.000 2.195 21 E HA 0.647 4.999 4.350 0.003 0.000 0.271 21 E C -1.631 174.965 176.600 -0.006 0.000 0.923 21 E CA -0.568 55.830 56.400 -0.004 0.000 0.790 21 E CB 1.746 31.444 29.700 -0.003 0.000 1.155 21 E HN 0.651 nan 8.360 nan 0.000 0.402 22 A N 3.222 126.040 122.820 -0.004 0.000 2.566 22 A HA 0.625 4.947 4.320 0.003 0.000 0.292 22 A C -1.916 175.666 177.584 -0.004 0.000 1.112 22 A CA -0.746 51.287 52.037 -0.006 0.000 0.707 22 A CB 1.262 20.258 19.000 -0.008 0.000 1.302 22 A HN 0.529 nan 8.150 nan 0.000 0.409 23 L N 0.970 122.189 121.223 -0.007 0.000 2.282 23 L HA 0.552 4.894 4.340 0.003 0.000 0.288 23 L C -0.777 176.088 176.870 -0.009 0.000 1.033 23 L CA -0.327 54.509 54.840 -0.007 0.000 0.807 23 L CB 0.941 42.995 42.059 -0.009 0.000 1.209 23 L HN 0.590 nan 8.230 nan 0.000 0.423 24 L N 4.900 126.118 121.223 -0.008 0.000 2.385 24 L HA 0.269 4.611 4.340 0.003 0.000 0.281 24 L C -0.417 176.445 176.870 -0.014 0.000 1.106 24 L CA 0.015 54.849 54.840 -0.011 0.000 0.856 24 L CB 0.299 42.352 42.059 -0.011 0.000 1.186 24 L HN 0.564 nan 8.230 nan 0.000 0.453 25 D N 1.961 122.352 120.400 -0.015 0.000 2.462 25 D HA 0.120 4.762 4.640 0.003 0.000 0.245 25 D C 1.099 177.389 176.300 -0.017 0.000 1.122 25 D CA -0.385 53.604 54.000 -0.017 0.000 0.864 25 D CB 1.663 42.451 40.800 -0.019 0.000 1.098 25 D HN 0.576 nan 8.370 nan 0.000 0.541 26 T N -0.090 114.455 114.554 -0.016 0.000 3.072 26 T HA 0.046 4.398 4.350 0.003 0.000 0.266 26 T C 1.674 176.366 174.700 -0.013 0.000 1.127 26 T CA 0.693 62.786 62.100 -0.013 0.000 1.107 26 T CB 0.150 69.013 68.868 -0.009 0.000 0.910 26 T HN 0.312 nan 8.240 nan 0.000 0.513 27 G N 0.908 109.697 108.800 -0.018 0.000 2.603 27 G HA2 0.464 4.426 3.960 0.003 0.000 0.214 27 G HA3 0.464 4.426 3.960 0.003 0.000 0.214 27 G C 0.600 175.487 174.900 -0.021 0.000 1.140 27 G CA 0.065 45.153 45.100 -0.020 0.000 0.800 27 G HN 0.802 nan 8.290 nan 0.000 0.533 28 A N 0.659 123.466 122.820 -0.021 0.000 2.328 28 A HA 0.488 4.810 4.320 0.003 0.000 0.284 28 A C 0.819 178.396 177.584 -0.013 0.000 1.160 28 A CA -0.329 51.696 52.037 -0.020 0.000 0.818 28 A CB 0.641 19.629 19.000 -0.021 0.000 1.087 28 A HN 0.073 nan 8.150 nan 0.000 0.504 29 D N 0.906 121.300 120.400 -0.010 0.000 2.097 29 D HA -0.053 4.589 4.640 0.003 0.000 0.197 29 D C 0.191 176.492 176.300 0.002 0.000 0.984 29 D CA 1.551 55.550 54.000 -0.002 0.000 0.826 29 D CB 0.164 40.965 40.800 0.002 0.000 0.973 29 D HN 0.654 nan 8.370 nan 0.000 0.460 30 D N -0.541 119.860 120.400 0.003 0.000 2.449 30 D HA 0.251 4.893 4.640 0.003 0.000 0.250 30 D C -0.323 175.979 176.300 0.003 0.000 1.050 30 D CA -0.310 53.695 54.000 0.008 0.000 1.024 30 D CB 1.442 42.253 40.800 0.019 0.000 1.218 30 D HN -0.206 nan 8.370 nan 0.000 0.566 31 T N 0.566 115.125 114.554 0.007 0.000 2.806 31 T HA 0.413 4.764 4.350 0.003 0.000 0.290 31 T C -0.079 174.622 174.700 0.002 0.000 0.966 31 T CA -0.466 61.635 62.100 0.001 0.000 1.060 31 T CB 0.863 69.731 68.868 0.001 0.000 0.927 31 T HN 0.045 nan 8.240 nan 0.000 0.485 32 V N 5.276 125.186 119.914 -0.007 0.000 2.531 32 V HA 0.529 4.650 4.120 0.003 0.000 0.301 32 V C -0.334 175.749 176.094 -0.018 0.000 1.034 32 V CA -0.881 61.413 62.300 -0.009 0.000 0.865 32 V CB 1.452 33.268 31.823 -0.012 0.000 0.995 32 V HN 0.723 nan 8.190 nan 0.000 0.424 33 L N 2.683 123.891 121.223 -0.025 0.000 2.333 33 L HA 0.608 4.950 4.340 0.003 0.000 0.269 33 L C 0.228 177.075 176.870 -0.039 0.000 1.010 33 L CA -0.814 54.005 54.840 -0.035 0.000 0.818 33 L CB 2.438 44.468 42.059 -0.049 0.000 1.306 33 L HN 0.585 nan 8.230 nan 0.000 0.430 34 E N 0.678 120.856 120.200 -0.037 0.000 2.415 34 E HA -0.027 4.325 4.350 0.003 0.000 0.262 34 E C -0.413 176.159 176.600 -0.047 0.000 1.038 34 E CA -0.154 56.224 56.400 -0.036 0.000 0.921 34 E CB 0.518 30.200 29.700 -0.030 0.000 0.950 34 E HN 0.301 nan 8.360 nan 0.000 0.438 35 E N 2.960 123.132 120.200 -0.046 0.000 3.072 35 E HA -0.122 4.230 4.350 0.003 0.000 0.241 35 E C -0.743 175.822 176.600 -0.058 0.000 0.962 35 E CA 1.023 57.390 56.400 -0.055 0.000 0.955 35 E CB -0.193 29.480 29.700 -0.045 0.000 0.899 35 E HN 0.391 nan 8.360 nan 0.000 0.547 36 M N 1.078 120.633 119.600 -0.076 0.000 2.721 36 M HA 0.482 4.964 4.480 0.003 0.000 0.271 36 M C -0.805 175.439 176.300 -0.094 0.000 1.259 36 M CA -0.983 54.271 55.300 -0.077 0.000 0.835 36 M CB 1.827 34.377 32.600 -0.083 0.000 1.689 36 M HN 0.115 nan 8.290 nan 0.000 0.470 37 S N 0.831 116.484 115.700 -0.078 0.000 2.489 37 S HA 0.849 5.321 4.470 0.003 0.000 0.291 37 S C -1.073 173.460 174.600 -0.112 0.000 1.151 37 S CA -0.657 57.504 58.200 -0.065 0.000 1.082 37 S CB 0.555 63.744 63.200 -0.017 0.000 1.019 37 S HN 0.590 nan 8.310 nan 0.000 0.492 38 L N 4.320 125.460 121.223 -0.138 0.000 2.393 38 L HA 0.558 4.900 4.340 0.003 0.000 0.260 38 L C -2.399 174.511 176.870 0.068 0.000 1.002 38 L CA -2.181 52.532 54.840 -0.211 0.000 0.818 38 L CB 2.364 43.968 42.059 -0.760 0.000 1.369 38 L HN 0.490 nan 8.230 nan 0.000 0.412 39 P HA 0.610 nan 4.420 nan 0.000 0.284 39 P C -0.233 177.240 177.300 0.287 0.000 1.253 39 P CA -0.037 63.168 63.100 0.174 0.000 0.800 39 P CB 1.429 33.185 31.700 0.093 0.000 0.961 40 G N 1.335 110.295 108.800 0.266 0.000 2.373 40 G HA2 -0.025 3.936 3.960 0.003 0.000 0.634 40 G HA3 -0.025 3.936 3.960 0.003 0.000 0.634 40 G C -1.283 173.721 174.900 0.174 0.000 1.267 40 G CA -1.076 44.159 45.100 0.224 0.000 1.008 40 G HN 0.568 nan 8.290 nan 0.000 0.497 41 R N -0.291 120.227 120.500 0.031 0.000 2.573 41 R HA 0.744 5.086 4.340 0.003 0.000 0.272 41 R C -0.085 176.075 176.300 -0.233 0.000 1.009 41 R CA -0.352 55.646 56.100 -0.170 0.000 1.059 41 R CB 1.406 31.599 30.300 -0.178 0.000 1.112 41 R HN 0.809 nan 8.270 nan 0.000 0.517 42 W N 0.020 121.098 121.300 -0.370 0.000 3.118 42 W HA 0.557 5.219 4.660 0.003 0.000 0.328 42 W C -1.535 174.842 176.519 -0.237 0.000 1.239 42 W CA -1.128 55.930 57.345 -0.479 0.000 1.176 42 W CB 0.802 29.699 29.460 -0.938 0.000 1.433 42 W HN 0.216 nan 8.180 nan 0.000 0.562 43 K N 2.906 123.404 120.400 0.163 0.000 2.270 43 K HA 0.488 4.809 4.320 0.003 0.000 0.255 43 K C -2.365 174.413 176.600 0.297 0.000 0.936 43 K CA -1.947 54.408 56.287 0.114 0.000 0.809 43 K CB 1.894 34.413 32.500 0.032 0.000 1.131 43 K HN 0.065 nan 8.250 nan 0.000 0.427 44 P HA 0.216 nan 4.420 nan 0.000 0.274 44 P C -1.011 176.374 177.300 0.142 0.000 1.231 44 P CA -0.391 62.864 63.100 0.257 0.000 0.790 44 P CB 1.211 33.063 31.700 0.254 0.000 0.951 45 K N 1.373 121.843 120.400 0.116 0.000 2.571 45 K HA 0.570 4.892 4.320 0.003 0.000 0.289 45 K C -1.301 175.360 176.600 0.100 0.000 1.028 45 K CA -0.786 55.559 56.287 0.096 0.000 0.895 45 K CB 1.633 34.189 32.500 0.093 0.000 1.534 45 K HN 0.344 nan 8.250 nan 0.000 0.421 46 M N 3.626 123.299 119.600 0.121 0.000 2.259 46 M HA 0.440 4.922 4.480 0.003 0.000 0.304 46 M C -0.624 175.824 176.300 0.246 0.000 1.019 46 M CA -0.685 54.727 55.300 0.186 0.000 0.922 46 M CB 1.237 33.949 32.600 0.187 0.000 1.600 46 M HN 0.567 nan 8.290 nan 0.000 0.433 47 I N -0.318 120.370 120.570 0.196 0.000 2.545 47 I HA 0.981 5.153 4.170 0.003 0.000 0.292 47 I C -0.087 175.919 176.117 -0.185 0.000 1.040 47 I CA -0.778 60.559 61.300 0.062 0.000 1.068 47 I CB 2.237 40.240 38.000 0.006 0.000 1.251 47 I HN 0.646 nan 8.210 nan 0.000 0.424 48 G N 2.432 110.870 108.800 -0.603 0.000 2.489 48 G HA2 0.844 4.805 3.960 0.003 0.000 0.327 48 G HA3 0.844 4.805 3.960 0.003 0.000 0.327 48 G C -0.590 173.978 174.900 -0.554 0.000 1.189 48 G CA -0.515 43.883 45.100 -1.170 0.000 0.962 48 G HN 1.128 nan 8.290 nan 0.000 0.486 49 G N -1.057 107.482 108.800 -0.435 0.000 2.588 49 G HA2 0.413 4.375 3.960 0.003 0.000 0.281 49 G HA3 0.413 4.375 3.960 0.003 0.000 0.281 49 G C -0.906 173.897 174.900 -0.162 0.000 1.223 49 G CA -0.937 44.026 45.100 -0.228 0.000 0.871 49 G HN 0.702 nan 8.290 nan 0.000 0.492 50 I N 2.076 122.586 120.570 -0.100 0.000 2.664 50 I HA 0.313 4.485 4.170 0.003 0.000 0.284 50 I C 1.492 177.576 176.117 -0.056 0.000 1.154 50 I CA 1.932 63.194 61.300 -0.065 0.000 1.402 50 I CB 0.425 38.397 38.000 -0.047 0.000 1.395 50 I HN 1.250 nan 8.210 nan 0.000 0.545 51 G N 3.774 112.551 108.800 -0.038 0.000 2.194 51 G HA2 -0.007 3.954 3.960 0.003 0.000 0.236 51 G HA3 -0.007 3.954 3.960 0.003 0.000 0.236 51 G C 0.414 175.314 174.900 -0.001 0.000 0.987 51 G CA -0.212 44.877 45.100 -0.017 0.000 0.635 51 G HN 1.442 nan 8.290 nan 0.000 0.520 52 G N -1.506 107.277 108.800 -0.027 0.000 2.315 52 G HA2 0.451 4.413 3.960 0.003 0.000 0.296 52 G HA3 0.451 4.413 3.960 0.003 0.000 0.296 52 G C -0.784 174.073 174.900 -0.071 0.000 1.289 52 G CA -0.223 44.907 45.100 0.049 0.000 0.996 52 G HN 0.997 nan 8.290 nan 0.000 0.487 53 F N 0.621 120.573 119.950 0.003 0.000 2.432 53 F HA 0.808 5.335 4.527 0.000 0.000 0.329 53 F C 1.065 176.867 175.800 0.003 0.000 1.076 53 F CA -0.474 57.529 58.000 0.004 0.000 1.018 53 F CB 1.791 40.795 39.000 0.006 0.000 1.201 53 F HN 0.611 nan 8.300 nan 0.000 0.489 54 I N -0.420 120.236 120.570 0.144 0.000 2.730 54 I HA 0.534 4.705 4.170 0.003 0.000 0.298 54 I C -1.078 175.097 176.117 0.096 0.000 1.089 54 I CA -1.059 60.294 61.300 0.088 0.000 1.041 54 I CB 2.163 40.181 38.000 0.030 0.000 1.235 54 I HN 0.377 nan 8.210 nan 0.000 0.423 55 K N 4.588 125.029 120.400 0.069 0.000 2.172 55 K HA 0.649 4.970 4.320 0.003 0.000 0.276 55 K C -0.839 175.778 176.600 0.029 0.000 1.013 55 K CA -0.395 55.927 56.287 0.059 0.000 0.913 55 K CB 1.733 34.262 32.500 0.048 0.000 1.055 55 K HN 0.697 nan 8.250 nan 0.000 0.461 56 V N 0.847 120.780 119.914 0.031 0.000 3.160 56 V HA 0.641 4.763 4.120 0.003 0.000 0.310 56 V C -1.008 175.081 176.094 -0.008 0.000 1.181 56 V CA -1.276 61.026 62.300 0.003 0.000 1.047 56 V CB 1.870 33.708 31.823 0.025 0.000 1.068 56 V HN 0.744 nan 8.190 nan 0.000 0.441 57 R N 1.516 121.983 120.500 -0.056 0.000 2.343 57 R HA 0.475 4.817 4.340 0.003 0.000 0.320 57 R C -0.805 175.559 176.300 0.107 0.000 0.956 57 R CA -0.463 55.578 56.100 -0.097 0.000 0.836 57 R CB 1.974 31.913 30.300 -0.602 0.000 1.151 57 R HN 0.899 nan 8.270 nan 0.000 0.450 58 Q N 3.865 123.760 119.800 0.159 0.000 2.322 58 Q HA 0.177 4.518 4.340 0.003 0.000 0.256 58 Q C -1.327 174.790 176.000 0.196 0.000 0.960 58 Q CA -0.282 55.636 55.803 0.192 0.000 0.934 58 Q CB 0.623 29.443 28.738 0.137 0.000 1.200 58 Q HN 0.479 nan 8.270 nan 0.000 0.435 59 Y N 2.020 122.389 120.300 0.114 0.000 2.387 59 Y HA 0.361 4.912 4.550 0.003 0.000 0.336 59 Y C -0.100 175.846 175.900 0.077 0.000 1.067 59 Y CA -0.879 57.293 58.100 0.119 0.000 1.114 59 Y CB 1.533 40.051 38.460 0.097 0.000 1.208 59 Y HN 0.557 nan 8.280 nan 0.000 0.458 60 D N 2.392 122.922 120.400 0.216 0.000 2.198 60 D HA 0.182 4.824 4.640 0.003 0.000 0.247 60 D C -0.673 175.695 176.300 0.113 0.000 1.010 60 D CA -0.383 53.695 54.000 0.131 0.000 0.880 60 D CB 1.509 42.360 40.800 0.085 0.000 1.209 60 D HN 0.506 nan 8.370 nan 0.000 0.451 61 Q N 0.824 120.672 119.800 0.080 0.000 2.453 61 Q HA -0.161 4.180 4.340 0.003 0.000 0.350 61 Q C -0.687 175.350 176.000 0.063 0.000 1.447 61 Q CA 0.650 56.489 55.803 0.061 0.000 0.968 61 Q CB -0.901 27.868 28.738 0.052 0.000 1.175 61 Q HN 0.446 nan 8.270 nan 0.000 0.354 62 I N 1.519 122.121 120.570 0.053 0.000 2.460 62 I HA 0.365 4.536 4.170 0.003 0.000 0.298 62 I C 0.488 176.617 176.117 0.021 0.000 0.989 62 I CA -1.042 60.278 61.300 0.033 0.000 1.173 62 I CB 1.544 39.551 38.000 0.012 0.000 1.338 62 I HN 0.345 nan 8.210 nan 0.000 0.456 63 L N 7.398 128.629 121.223 0.014 0.000 2.312 63 L HA 0.608 4.950 4.340 0.003 0.000 0.281 63 L C -0.911 175.963 176.870 0.006 0.000 1.070 63 L CA 0.258 55.106 54.840 0.013 0.000 0.805 63 L CB 0.894 42.961 42.059 0.014 0.000 1.174 63 L HN 0.396 nan 8.230 nan 0.000 0.434 64 I N 3.412 123.989 120.570 0.011 0.000 2.722 64 I HA 0.394 4.565 4.170 0.003 0.000 0.295 64 I C -0.694 175.435 176.117 0.021 0.000 1.161 64 I CA -0.364 60.941 61.300 0.009 0.000 1.032 64 I CB 2.190 40.192 38.000 0.004 0.000 1.244 64 I HN 0.548 nan 8.210 nan 0.000 0.421 65 E N 5.431 125.643 120.200 0.020 0.000 2.133 65 E HA 0.548 4.900 4.350 0.003 0.000 0.274 65 E C -1.089 175.535 176.600 0.040 0.000 0.930 65 E CA -0.499 55.920 56.400 0.033 0.000 0.770 65 E CB 2.206 31.918 29.700 0.019 0.000 1.104 65 E HN 0.450 nan 8.360 nan 0.000 0.403 66 I N 3.680 124.292 120.570 0.071 0.000 2.448 66 I HA 0.184 4.356 4.170 0.003 0.000 0.281 66 I C -0.653 175.549 176.117 0.142 0.000 1.027 66 I CA -0.477 60.867 61.300 0.072 0.000 1.111 66 I CB 0.654 38.679 38.000 0.042 0.000 1.236 66 I HN 0.705 nan 8.210 nan 0.000 0.452 67 C N 6.316 125.679 119.300 0.105 0.000 3.899 67 C HA -0.158 4.304 4.460 0.003 0.000 0.297 67 C C 1.563 176.649 174.990 0.160 0.000 1.371 67 C CA 0.962 60.056 59.018 0.126 0.000 2.088 67 C CB -2.640 25.176 27.740 0.126 0.000 1.346 67 C HN 1.355 nan 8.230 nan 0.000 0.658 68 G N -0.502 108.322 108.800 0.040 0.000 2.179 68 G HA2 -0.237 3.724 3.960 0.003 0.000 0.260 68 G HA3 -0.237 3.724 3.960 0.003 0.000 0.260 68 G C -0.358 174.400 174.900 -0.238 0.000 0.977 68 G CA 0.788 45.813 45.100 -0.126 0.000 0.641 68 G HN 0.983 nan 8.290 nan 0.000 0.533 69 H N -0.085 118.986 119.070 0.001 0.000 2.495 69 H HA 0.728 5.286 4.556 0.003 0.000 0.348 69 H C 0.207 175.535 175.328 0.001 0.000 1.113 69 H CA -0.671 55.378 56.048 0.001 0.000 1.195 69 H CB 1.410 31.173 29.762 0.002 0.000 1.521 69 H HN 0.151 nan 8.280 nan 0.000 0.509 70 K N 1.114 121.580 120.400 0.111 0.000 2.154 70 K HA 0.761 5.083 4.320 0.003 0.000 0.264 70 K C -0.655 175.985 176.600 0.066 0.000 1.008 70 K CA -0.292 56.034 56.287 0.065 0.000 0.937 70 K CB 1.006 33.529 32.500 0.039 0.000 1.002 70 K HN 0.784 nan 8.250 nan 0.000 0.469 71 A N 2.111 124.956 122.820 0.042 0.000 2.608 71 A HA 0.673 4.994 4.320 0.003 0.000 0.292 71 A C -1.505 176.094 177.584 0.024 0.000 1.066 71 A CA -0.728 51.327 52.037 0.030 0.000 0.676 71 A CB 0.885 19.899 19.000 0.023 0.000 1.277 71 A HN 0.560 nan 8.150 nan 0.000 0.413 72 I N 0.320 120.903 120.570 0.022 0.000 2.730 72 I HA 0.809 4.980 4.170 0.003 0.000 0.298 72 I C 0.481 176.612 176.117 0.024 0.000 1.089 72 I CA -0.399 60.915 61.300 0.023 0.000 1.041 72 I CB 2.603 40.618 38.000 0.024 0.000 1.235 72 I HN 1.240 nan 8.210 nan 0.000 0.423 73 G N 2.162 110.979 108.800 0.029 0.000 2.320 73 G HA2 0.219 4.181 3.960 0.003 0.000 0.297 73 G HA3 0.219 4.181 3.960 0.003 0.000 0.297 73 G C -1.253 173.674 174.900 0.045 0.000 1.344 73 G CA -0.756 44.364 45.100 0.033 0.000 0.851 73 G HN 0.431 nan 8.290 nan 0.000 0.567 74 T N -0.139 114.445 114.554 0.050 0.000 2.918 74 T HA 0.502 4.854 4.350 0.003 0.000 0.302 74 T C -0.066 174.672 174.700 0.063 0.000 1.045 74 T CA 0.085 62.227 62.100 0.071 0.000 1.114 74 T CB 1.321 70.229 68.868 0.066 0.000 0.965 74 T HN 0.815 nan 8.240 nan 0.000 0.540 75 V N 4.061 124.029 119.914 0.089 0.000 2.623 75 V HA 0.405 4.526 4.120 0.003 0.000 0.304 75 V C -0.513 175.641 176.094 0.101 0.000 1.054 75 V CA -0.854 61.482 62.300 0.060 0.000 0.882 75 V CB 1.790 33.619 31.823 0.010 0.000 1.002 75 V HN 0.688 nan 8.190 nan 0.000 0.424 76 L N 5.064 126.326 121.223 0.064 0.000 2.282 76 L HA 0.656 4.998 4.340 0.003 0.000 0.288 76 L C -0.576 176.314 176.870 0.032 0.000 1.033 76 L CA -0.770 54.114 54.840 0.073 0.000 0.807 76 L CB 1.796 43.885 42.059 0.051 0.000 1.209 76 L HN 0.332 nan 8.230 nan 0.000 0.423 77 V N 2.695 122.631 119.914 0.037 0.000 2.398 77 V HA 0.906 5.027 4.120 0.003 0.000 0.286 77 V C 0.459 176.530 176.094 -0.037 0.000 1.026 77 V CA -0.113 62.174 62.300 -0.021 0.000 0.868 77 V CB 1.224 33.019 31.823 -0.048 0.000 0.982 77 V HN 0.993 nan 8.190 nan 0.000 0.443 78 G N 5.419 114.195 108.800 -0.039 0.000 2.428 78 G HA2 0.442 4.404 3.960 0.003 0.000 0.304 78 G HA3 0.442 4.404 3.960 0.003 0.000 0.304 78 G C -3.075 171.807 174.900 -0.030 0.000 1.303 78 G CA -0.514 44.563 45.100 -0.038 0.000 0.825 78 G HN 0.378 nan 8.290 nan 0.000 0.484 79 P HA 0.179 nan 4.420 nan 0.000 0.225 79 P C 0.266 177.557 177.300 -0.015 0.000 1.768 79 P CA 0.307 63.397 63.100 -0.017 0.000 0.943 79 P CB -0.153 31.540 31.700 -0.012 0.000 1.936 80 T N 1.664 116.207 114.554 -0.018 0.000 2.904 80 T HA 0.262 4.614 4.350 0.003 0.000 0.290 80 T C -1.010 173.680 174.700 -0.018 0.000 1.018 80 T CA -1.858 60.231 62.100 -0.019 0.000 1.075 80 T CB 0.658 69.513 68.868 -0.021 0.000 0.986 80 T HN 0.070 nan 8.240 nan 0.000 0.523 81 P HA 0.151 nan 4.420 nan 0.000 0.229 81 P C 0.138 177.429 177.300 -0.015 0.000 1.160 81 P CA 0.355 63.446 63.100 -0.015 0.000 0.777 81 P CB 0.265 31.956 31.700 -0.014 0.000 0.814 82 V N -0.232 119.672 119.914 -0.016 0.000 3.147 82 V HA 0.334 4.456 4.120 0.003 0.000 0.299 82 V C -1.497 174.587 176.094 -0.017 0.000 1.302 82 V CA -1.060 61.231 62.300 -0.015 0.000 1.015 82 V CB 2.216 34.031 31.823 -0.013 0.000 1.086 82 V HN -0.189 nan 8.190 nan 0.000 0.437 83 N N 4.245 122.935 118.700 -0.016 0.000 2.483 83 N HA 0.466 5.207 4.740 0.003 0.000 0.264 83 N C -0.735 174.765 175.510 -0.016 0.000 1.197 83 N CA 0.394 53.433 53.050 -0.018 0.000 0.927 83 N CB 0.752 39.229 38.487 -0.018 0.000 1.065 83 N HN 0.598 nan 8.380 nan 0.000 0.461 84 I N 2.830 123.390 120.570 -0.016 0.000 2.498 84 I HA 0.311 4.483 4.170 0.003 0.000 0.290 84 I C -0.367 175.742 176.117 -0.013 0.000 1.032 84 I CA -0.723 60.568 61.300 -0.015 0.000 1.073 84 I CB 1.953 39.943 38.000 -0.018 0.000 1.251 84 I HN 0.150 nan 8.210 nan 0.000 0.426 85 I N 5.170 125.733 120.570 -0.012 0.000 2.307 85 I HA 0.364 4.535 4.170 0.003 0.000 0.289 85 I C 0.801 176.912 176.117 -0.011 0.000 1.021 85 I CA 0.094 61.387 61.300 -0.011 0.000 1.224 85 I CB 0.784 38.778 38.000 -0.010 0.000 1.376 85 I HN 0.643 nan 8.210 nan 0.000 0.470 86 G N 5.665 114.459 108.800 -0.009 0.000 2.537 86 G HA2 0.376 4.338 3.960 0.003 0.000 0.297 86 G HA3 0.376 4.338 3.960 0.003 0.000 0.297 86 G C 0.904 175.799 174.900 -0.008 0.000 1.310 86 G CA -0.479 44.615 45.100 -0.009 0.000 1.027 86 G HN 0.575 nan 8.290 nan 0.000 0.505 87 R N 0.126 120.622 120.500 -0.007 0.000 2.127 87 R HA -0.139 4.203 4.340 0.003 0.000 0.238 87 R C 2.337 178.634 176.300 -0.005 0.000 1.134 87 R CA 1.517 57.613 56.100 -0.007 0.000 0.975 87 R CB -0.159 30.139 30.300 -0.005 0.000 0.865 87 R HN 0.682 nan 8.270 nan 0.000 0.447 88 N N 1.073 119.773 118.700 0.000 0.000 2.364 88 N HA -0.170 4.572 4.740 0.003 0.000 0.183 88 N C 1.393 176.904 175.510 0.002 0.000 1.022 88 N CA 1.339 54.391 53.050 0.004 0.000 0.883 88 N CB -0.046 38.448 38.487 0.011 0.000 0.965 88 N HN 0.316 nan 8.380 nan 0.000 0.438 89 L N -0.329 120.893 121.223 -0.003 0.000 2.500 89 L HA 0.229 4.570 4.340 0.003 0.000 0.219 89 L C 2.383 179.242 176.870 -0.019 0.000 1.057 89 L CA -0.008 54.828 54.840 -0.006 0.000 0.854 89 L CB -0.109 41.948 42.059 -0.003 0.000 1.078 89 L HN -0.016 nan 8.230 nan 0.000 0.480 90 L N 0.341 121.552 121.223 -0.022 0.000 2.083 90 L HA -0.197 4.145 4.340 0.003 0.000 0.209 90 L C 2.805 179.652 176.870 -0.038 0.000 1.083 90 L CA 2.004 56.824 54.840 -0.034 0.000 0.752 90 L CB -0.777 41.266 42.059 -0.027 0.000 0.899 90 L HN 0.470 nan 8.230 nan 0.000 0.433 91 T N -3.933 110.606 114.554 -0.025 0.000 2.821 91 T HA -0.193 4.158 4.350 0.003 0.000 0.267 91 T C 1.795 176.480 174.700 -0.026 0.000 1.046 91 T CA 0.677 62.764 62.100 -0.022 0.000 1.139 91 T CB -0.201 68.660 68.868 -0.012 0.000 0.871 91 T HN 0.234 nan 8.240 nan 0.000 0.454 92 Q N 1.351 121.137 119.800 -0.023 0.000 2.291 92 Q HA 0.093 4.435 4.340 0.003 0.000 0.205 92 Q C 2.236 178.215 176.000 -0.035 0.000 0.970 92 Q CA 1.015 56.808 55.803 -0.018 0.000 0.876 92 Q CB -0.430 28.305 28.738 -0.004 0.000 0.935 92 Q HN 0.910 nan 8.270 nan 0.000 0.455 93 I N -4.290 116.233 120.570 -0.079 0.000 3.941 93 I HA 0.413 4.584 4.170 0.003 0.000 0.335 93 I C 0.602 176.630 176.117 -0.149 0.000 1.402 93 I CA 0.149 61.348 61.300 -0.167 0.000 1.112 93 I CB -0.105 37.684 38.000 -0.351 0.000 1.043 93 I HN 0.041 nan 8.210 nan 0.000 0.395 94 G N 2.096 110.848 108.800 -0.080 0.000 2.350 94 G HA2 -0.309 3.652 3.960 0.003 0.000 0.298 94 G HA3 -0.309 3.652 3.960 0.003 0.000 0.298 94 G C 0.049 174.912 174.900 -0.062 0.000 1.037 94 G CA 0.251 45.317 45.100 -0.057 0.000 1.074 94 G HN 0.641 nan 8.290 nan 0.000 0.511 95 C N 1.567 120.829 119.300 -0.063 0.000 2.388 95 C HA 0.910 5.371 4.460 0.003 0.000 0.362 95 C C 1.091 176.062 174.990 -0.031 0.000 1.266 95 C CA 0.582 59.569 59.018 -0.052 0.000 2.028 95 C CB 0.179 27.886 27.740 -0.055 0.000 2.440 95 C HN 1.116 nan 8.230 nan 0.000 0.547 96 T N 3.938 118.479 114.554 -0.022 0.000 2.887 96 T HA 0.657 5.008 4.350 0.003 0.000 0.292 96 T C -1.073 173.626 174.700 -0.001 0.000 1.087 96 T CA -0.839 61.253 62.100 -0.014 0.000 1.009 96 T CB 1.408 70.264 68.868 -0.019 0.000 1.203 96 T HN 0.503 nan 8.240 nan 0.000 0.518 97 L N 2.170 123.401 121.223 0.013 0.000 2.305 97 L HA 0.564 4.906 4.340 0.003 0.000 0.284 97 L C -0.834 176.069 176.870 0.054 0.000 1.013 97 L CA -0.634 54.234 54.840 0.048 0.000 0.819 97 L CB 0.933 43.036 42.059 0.073 0.000 1.227 97 L HN 0.732 nan 8.230 nan 0.000 0.417 98 N N 5.562 124.304 118.700 0.071 0.000 2.258 98 N HA 0.677 5.418 4.740 0.003 0.000 0.299 98 N C -1.198 174.401 175.510 0.148 0.000 1.047 98 N CA -0.207 52.860 53.050 0.027 0.000 0.814 98 N CB 2.555 41.036 38.487 -0.009 0.000 1.413 98 N HN 0.486 nan 8.380 nan 0.000 0.478 99 F N 0.000 119.931 119.950 -0.031 0.000 2.286 99 F HA 0.000 4.529 4.527 0.004 0.000 0.279 99 F CA 0.000 57.980 58.000 -0.034 0.000 1.383 99 F CB 0.000 38.974 39.000 -0.043 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574