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 2qba_1_R DATA FIRST_RESID 1 DATA SEQUENCE MYAVFQSGGK QHRVSEGQTV RLEKLDIATG ETVEFAEVLM IANGEEVKIG DATA SEQUENCE VPFVDGGVIK AEVVAHGRGE KVKIVKFRRR KHYRKQQGHR QWFTDVKITG DATA SEQUENCE ISA 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.524 176.300 0.373 0.000 1.140 1 M CA 0.000 55.404 55.300 0.174 0.000 0.988 1 M CB 0.000 32.674 32.600 0.123 0.000 1.302 2 Y N -0.248 120.085 120.300 0.055 0.000 2.570 2 Y HA 0.906 5.456 4.550 -0.000 0.000 0.345 2 Y C -0.093 175.862 175.900 0.091 0.000 1.014 2 Y CA -0.816 57.326 58.100 0.070 0.000 1.063 2 Y CB 2.216 40.712 38.460 0.061 0.000 1.272 2 Y HN 0.825 nan 8.280 nan 0.000 0.477 3 A N 0.759 123.658 122.820 0.132 0.000 2.540 3 A HA 0.863 5.183 4.320 -0.000 0.000 0.291 3 A C -1.908 175.781 177.584 0.176 0.000 1.083 3 A CA -0.265 51.876 52.037 0.173 0.000 0.650 3 A CB 0.980 20.096 19.000 0.193 0.000 1.292 3 A HN 1.153 nan 8.150 nan 0.000 0.435 4 V N -2.176 117.925 119.914 0.310 0.000 3.108 4 V HA 0.926 5.046 4.120 -0.000 0.000 0.287 4 V C -0.875 175.488 176.094 0.448 0.000 1.436 4 V CA -0.489 61.962 62.300 0.253 0.000 1.001 4 V CB 0.740 32.640 31.823 0.128 0.000 1.141 4 V HN 2.530 nan 8.190 nan 0.000 0.443 5 F N -0.243 119.681 119.950 -0.044 0.000 2.952 5 F HA 0.691 5.218 4.527 -0.000 0.000 0.329 5 F C -1.139 174.567 175.800 -0.157 0.000 1.137 5 F CA -0.985 56.951 58.000 -0.107 0.000 0.889 5 F CB 1.475 40.379 39.000 -0.160 0.000 1.335 5 F HN 0.728 nan 8.300 nan 0.000 0.449 6 Q N 2.242 121.982 119.800 -0.100 0.000 2.472 6 Q HA 0.443 4.783 4.340 -0.000 0.000 0.227 6 Q C 0.467 176.330 176.000 -0.228 0.000 1.156 6 Q CA 0.382 56.075 55.803 -0.184 0.000 0.924 6 Q CB 0.837 29.541 28.738 -0.057 0.000 1.354 6 Q HN 0.853 nan 8.270 nan 0.000 0.525 7 S N 2.097 117.535 115.700 -0.438 0.000 2.455 7 S HA -0.026 4.444 4.470 -0.000 0.000 0.199 7 S C 1.418 175.962 174.600 -0.093 0.000 1.169 7 S CA 0.702 58.730 58.200 -0.287 0.000 1.503 7 S CB -1.071 62.072 63.200 -0.094 0.000 0.960 7 S HN 0.616 nan 8.310 nan 0.000 0.385 8 G N -0.072 108.698 108.800 -0.049 0.000 2.524 8 G HA2 0.446 4.406 3.960 -0.000 0.000 0.210 8 G HA3 0.446 4.406 3.960 -0.000 0.000 0.210 8 G C 1.053 175.937 174.900 -0.027 0.000 1.187 8 G CA 0.458 45.557 45.100 -0.001 0.000 0.825 8 G HN 0.947 nan 8.290 nan 0.000 0.558 9 G N -1.009 107.754 108.800 -0.061 0.000 3.873 9 G HA2 0.411 4.371 3.960 -0.000 0.000 0.232 9 G HA3 0.411 4.371 3.960 -0.000 0.000 0.232 9 G C 0.107 174.939 174.900 -0.114 0.000 1.097 9 G CA -0.183 44.880 45.100 -0.062 0.000 0.889 9 G HN 0.344 nan 8.290 nan 0.000 0.532 10 K N 0.254 120.535 120.400 -0.199 0.000 2.331 10 K HA 0.704 5.024 4.320 -0.000 0.000 0.238 10 K C -0.111 176.204 176.600 -0.477 0.000 1.058 10 K CA -0.579 55.526 56.287 -0.304 0.000 0.871 10 K CB 1.155 33.446 32.500 -0.349 0.000 1.292 10 K HN 0.046 nan 8.250 nan 0.000 0.470 11 Q N 0.149 119.644 119.800 -0.509 0.000 2.180 11 Q HA 0.443 4.783 4.340 -0.000 0.000 0.241 11 Q C -0.982 174.536 176.000 -0.805 0.000 0.970 11 Q CA -0.657 54.817 55.803 -0.549 0.000 0.919 11 Q CB 1.499 30.064 28.738 -0.288 0.000 1.222 11 Q HN 0.508 nan 8.270 nan 0.000 0.482 12 H N -0.229 118.522 119.070 -0.533 0.000 3.029 12 H HA 0.257 4.813 4.556 -0.000 0.000 0.358 12 H C -1.126 174.063 175.328 -0.233 0.000 1.129 12 H CA -0.638 55.156 56.048 -0.425 0.000 1.230 12 H CB 1.627 31.034 29.762 -0.591 0.000 1.827 12 H HN 0.259 nan 8.280 nan 0.000 0.530 13 R N 3.558 124.054 120.500 -0.008 0.000 3.256 13 R HA 0.260 4.600 4.340 -0.000 0.000 0.263 13 R C -0.938 175.338 176.300 -0.041 0.000 1.388 13 R CA -0.314 55.735 56.100 -0.085 0.000 1.580 13 R CB 0.272 30.428 30.300 -0.241 0.000 1.255 13 R HN 0.342 nan 8.270 nan 0.000 0.640 14 V N 1.708 121.683 119.914 0.102 0.000 2.904 14 V HA 0.407 4.527 4.120 -0.000 0.000 0.305 14 V C -0.016 176.135 176.094 0.095 0.000 1.067 14 V CA -0.048 62.315 62.300 0.106 0.000 1.044 14 V CB 1.893 33.833 31.823 0.195 0.000 1.050 14 V HN 0.757 nan 8.190 nan 0.000 0.475 15 S N 3.881 119.633 115.700 0.085 0.000 2.715 15 S HA 0.533 5.003 4.470 -0.000 0.000 0.307 15 S C -0.446 174.202 174.600 0.079 0.000 1.119 15 S CA -0.805 57.456 58.200 0.101 0.000 0.937 15 S CB 1.589 64.856 63.200 0.111 0.000 1.150 15 S HN 0.749 nan 8.310 nan 0.000 0.521 16 E N 0.741 120.984 120.200 0.072 0.000 2.238 16 E HA 0.364 4.714 4.350 -0.000 0.000 0.264 16 E C 1.013 177.639 176.600 0.044 0.000 1.136 16 E CA 1.265 57.695 56.400 0.050 0.000 0.929 16 E CB 0.295 30.021 29.700 0.043 0.000 1.010 16 E HN 1.004 nan 8.360 nan 0.000 0.440 17 G N 4.017 112.840 108.800 0.039 0.000 3.102 17 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.200 17 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.200 17 G C -0.064 174.858 174.900 0.036 0.000 1.685 17 G CA -0.155 44.965 45.100 0.033 0.000 1.299 17 G HN 0.592 nan 8.290 nan 0.000 0.576 18 Q N 2.146 121.969 119.800 0.039 0.000 2.398 18 Q HA 0.372 4.712 4.340 -0.000 0.000 0.329 18 Q C 0.325 176.346 176.000 0.035 0.000 1.079 18 Q CA 0.948 56.772 55.803 0.035 0.000 1.041 18 Q CB -0.149 28.610 28.738 0.036 0.000 1.084 18 Q HN 0.897 nan 8.270 nan 0.000 0.386 19 T N 0.072 114.645 114.554 0.031 0.000 2.882 19 T HA 0.595 4.945 4.350 -0.000 0.000 0.287 19 T C 0.125 174.833 174.700 0.014 0.000 0.992 19 T CA -0.394 61.726 62.100 0.033 0.000 1.076 19 T CB 1.400 70.291 68.868 0.038 0.000 0.961 19 T HN 0.788 nan 8.240 nan 0.000 0.490 20 V N 0.802 120.715 119.914 -0.002 0.000 3.040 20 V HA 0.860 4.980 4.120 -0.000 0.000 0.312 20 V C -0.537 175.534 176.094 -0.038 0.000 1.115 20 V CA -1.717 60.534 62.300 -0.081 0.000 0.998 20 V CB 1.803 33.466 31.823 -0.268 0.000 1.042 20 V HN 1.262 nan 8.190 nan 0.000 0.433 21 R N 2.506 122.987 120.500 -0.032 0.000 2.637 21 R HA 0.931 5.271 4.340 -0.000 0.000 0.291 21 R C -1.224 175.129 176.300 0.088 0.000 0.963 21 R CA -0.796 55.360 56.100 0.094 0.000 0.901 21 R CB 1.722 32.178 30.300 0.259 0.000 1.160 21 R HN 0.819 nan 8.270 nan 0.000 0.457 22 L N -0.850 120.456 121.223 0.139 0.000 2.251 22 L HA 0.543 4.883 4.340 -0.000 0.000 0.244 22 L C -0.361 176.599 176.870 0.151 0.000 1.095 22 L CA -1.652 53.289 54.840 0.168 0.000 0.910 22 L CB 1.082 43.228 42.059 0.144 0.000 1.516 22 L HN 0.422 nan 8.230 nan 0.000 0.429 23 E N 1.952 122.222 120.200 0.117 0.000 2.351 23 E HA 0.004 4.354 4.350 -0.000 0.000 0.266 23 E C -0.379 176.256 176.600 0.058 0.000 1.031 23 E CA 0.091 56.552 56.400 0.102 0.000 0.911 23 E CB 0.688 30.430 29.700 0.071 0.000 0.986 23 E HN 0.413 nan 8.360 nan 0.000 0.446 24 K N 3.617 124.042 120.400 0.040 0.000 2.490 24 K HA -0.185 4.135 4.320 -0.000 0.000 0.264 24 K C -0.789 175.743 176.600 -0.114 0.000 1.027 24 K CA 0.362 56.588 56.287 -0.102 0.000 1.139 24 K CB 0.226 32.644 32.500 -0.136 0.000 0.792 24 K HN 0.208 nan 8.250 nan 0.000 0.479 25 L N 4.416 125.540 121.223 -0.164 0.000 2.334 25 L HA 0.208 4.548 4.340 -0.000 0.000 0.276 25 L C -0.065 176.733 176.870 -0.120 0.000 1.014 25 L CA -0.175 54.622 54.840 -0.072 0.000 0.815 25 L CB 1.452 43.532 42.059 0.035 0.000 1.268 25 L HN 0.646 nan 8.230 nan 0.000 0.428 26 D N 2.393 122.752 120.400 -0.069 0.000 2.885 26 D HA 0.193 4.833 4.640 -0.000 0.000 0.234 26 D C -0.022 176.271 176.300 -0.011 0.000 1.129 26 D CA 0.351 54.316 54.000 -0.058 0.000 0.991 26 D CB 0.031 40.800 40.800 -0.051 0.000 1.137 26 D HN 0.116 nan 8.370 nan 0.000 0.459 27 I N 0.740 121.328 120.570 0.030 0.000 2.693 27 I HA 0.441 4.610 4.170 -0.000 0.000 0.303 27 I C 0.919 177.107 176.117 0.118 0.000 1.025 27 I CA -1.570 59.764 61.300 0.058 0.000 1.086 27 I CB 1.087 39.119 38.000 0.054 0.000 1.268 27 I HN -0.007 nan 8.210 nan 0.000 0.440 28 A N 3.273 126.117 122.820 0.039 0.000 2.521 28 A HA 0.162 4.482 4.320 -0.000 0.000 0.237 28 A C 1.350 178.897 177.584 -0.061 0.000 1.087 28 A CA 0.359 52.395 52.037 -0.002 0.000 0.777 28 A CB -0.233 18.751 19.000 -0.027 0.000 1.035 28 A HN 0.864 nan 8.150 nan 0.000 0.510 29 T N 0.430 114.890 114.554 -0.157 0.000 2.849 29 T HA 0.069 4.419 4.350 -0.000 0.000 0.270 29 T C 0.973 175.553 174.700 -0.201 0.000 1.066 29 T CA 1.718 63.633 62.100 -0.309 0.000 1.130 29 T CB -0.182 68.550 68.868 -0.226 0.000 0.864 29 T HN 1.246 nan 8.240 nan 0.000 0.481 30 G N 0.813 109.547 108.800 -0.110 0.000 3.191 30 G HA2 0.578 4.538 3.960 -0.000 0.000 0.309 30 G HA3 0.578 4.538 3.960 -0.000 0.000 0.309 30 G C -0.939 173.930 174.900 -0.051 0.000 1.596 30 G CA -0.473 44.582 45.100 -0.074 0.000 0.955 30 G HN 0.198 nan 8.290 nan 0.000 0.508 31 E N 0.270 120.444 120.200 -0.043 0.000 2.454 31 E HA 0.515 4.865 4.350 -0.000 0.000 0.279 31 E C -0.990 175.580 176.600 -0.049 0.000 1.029 31 E CA -0.835 55.539 56.400 -0.042 0.000 0.831 31 E CB 2.143 31.819 29.700 -0.040 0.000 1.405 31 E HN 0.263 nan 8.360 nan 0.000 0.463 32 T N 1.015 115.530 114.554 -0.065 0.000 2.824 32 T HA 0.515 4.865 4.350 -0.000 0.000 0.280 32 T C -0.435 174.182 174.700 -0.139 0.000 0.995 32 T CA -0.698 61.347 62.100 -0.092 0.000 1.009 32 T CB 1.058 69.875 68.868 -0.085 0.000 0.955 32 T HN 0.314 nan 8.240 nan 0.000 0.452 33 V N 0.369 120.151 119.914 -0.221 0.000 2.823 33 V HA 0.731 4.851 4.120 -0.000 0.000 0.312 33 V C -0.831 174.932 176.094 -0.553 0.000 1.072 33 V CA -1.114 60.971 62.300 -0.359 0.000 0.937 33 V CB 2.126 33.702 31.823 -0.412 0.000 1.013 33 V HN 0.857 nan 8.190 nan 0.000 0.430 34 E N 2.423 122.298 120.200 -0.543 0.000 2.187 34 E HA 0.560 4.910 4.350 -0.000 0.000 0.268 34 E C -1.872 174.388 176.600 -0.566 0.000 0.896 34 E CA -0.467 55.629 56.400 -0.505 0.000 0.766 34 E CB 2.393 31.941 29.700 -0.253 0.000 1.142 34 E HN 0.662 nan 8.360 nan 0.000 0.408 35 F N 1.304 121.135 119.950 -0.198 0.000 2.293 35 F HA 0.306 4.833 4.527 -0.000 0.000 0.370 35 F C 0.777 176.457 175.800 -0.201 0.000 1.090 35 F CA -0.747 57.124 58.000 -0.215 0.000 1.133 35 F CB 1.235 39.983 39.000 -0.420 0.000 1.360 35 F HN 0.559 nan 8.300 nan 0.000 0.489 36 A N 2.046 124.861 122.820 -0.008 0.000 2.412 36 A HA 0.266 4.586 4.320 -0.000 0.000 0.253 36 A C 0.950 178.435 177.584 -0.166 0.000 1.334 36 A CA 0.013 52.013 52.037 -0.061 0.000 0.929 36 A CB -0.638 18.331 19.000 -0.051 0.000 0.983 36 A HN 0.677 nan 8.150 nan 0.000 0.508 37 E N -0.895 119.178 120.200 -0.211 0.000 2.526 37 E HA 0.160 4.510 4.350 -0.000 0.000 0.208 37 E C 0.337 176.714 176.600 -0.370 0.000 0.997 37 E CA -0.237 55.781 56.400 -0.635 0.000 0.961 37 E CB 0.361 29.769 29.700 -0.486 0.000 1.030 37 E HN 0.257 nan 8.360 nan 0.000 0.483 38 V N 2.329 122.214 119.914 -0.049 0.000 2.814 38 V HA -0.021 4.099 4.120 -0.000 0.000 0.307 38 V C 0.220 176.452 176.094 0.230 0.000 1.089 38 V CA 0.617 62.989 62.300 0.120 0.000 1.212 38 V CB 0.282 32.152 31.823 0.079 0.000 0.912 38 V HN 0.449 nan 8.190 nan 0.000 0.497 39 L N 4.466 125.855 121.223 0.276 0.000 3.313 39 L HA 0.694 5.034 4.340 -0.000 0.000 0.320 39 L C -0.393 176.589 176.870 0.186 0.000 1.304 39 L CA -0.129 54.883 54.840 0.287 0.000 0.920 39 L CB 0.242 42.523 42.059 0.370 0.000 1.357 39 L HN 0.633 nan 8.230 nan 0.000 0.602 40 M N 2.030 121.733 119.600 0.172 0.000 2.405 40 M HA 0.363 4.843 4.480 -0.000 0.000 0.262 40 M C -2.324 174.085 176.300 0.181 0.000 0.966 40 M CA -0.125 55.273 55.300 0.163 0.000 0.840 40 M CB 2.233 34.933 32.600 0.168 0.000 2.036 40 M HN 0.088 nan 8.290 nan 0.000 0.520 41 I N 1.589 122.255 120.570 0.160 0.000 2.689 41 I HA 0.686 4.856 4.170 -0.000 0.000 0.299 41 I C 0.569 176.763 176.117 0.128 0.000 1.059 41 I CA -0.362 61.031 61.300 0.155 0.000 1.055 41 I CB 1.322 39.382 38.000 0.100 0.000 1.243 41 I HN 0.867 nan 8.210 nan 0.000 0.425 42 A N 5.344 128.231 122.820 0.112 0.000 2.536 42 A HA 0.221 4.541 4.320 -0.000 0.000 0.219 42 A C 1.013 178.574 177.584 -0.038 0.000 1.926 42 A CA 1.088 53.096 52.037 -0.048 0.000 0.710 42 A CB -0.647 18.229 19.000 -0.207 0.000 1.364 42 A HN 0.986 nan 8.150 nan 0.000 0.522 43 N N -0.887 117.796 118.700 -0.029 0.000 1.177 43 N HA -0.282 4.458 4.740 -0.000 0.000 0.103 43 N C 1.264 176.757 175.510 -0.030 0.000 0.767 43 N CA 1.843 54.883 53.050 -0.017 0.000 0.829 43 N CB -1.666 36.825 38.487 0.007 0.000 0.988 43 N HN 1.081 nan 8.380 nan 0.000 0.668 44 G N 0.424 109.215 108.800 -0.015 0.000 2.771 44 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.214 44 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.214 44 G C 0.374 175.261 174.900 -0.020 0.000 1.331 44 G CA 1.636 46.727 45.100 -0.016 0.000 0.812 44 G HN 0.829 nan 8.290 nan 0.000 0.628 45 E N 1.621 121.814 120.200 -0.010 0.000 2.113 45 E HA 0.238 4.588 4.350 -0.000 0.000 0.273 45 E C 0.104 176.703 176.600 -0.003 0.000 0.924 45 E CA -0.497 55.897 56.400 -0.009 0.000 0.764 45 E CB 0.897 30.596 29.700 -0.001 0.000 1.104 45 E HN 0.660 nan 8.360 nan 0.000 0.406 46 E N 1.517 121.710 120.200 -0.012 0.000 2.502 46 E HA 0.014 4.364 4.350 -0.000 0.000 0.261 46 E C -0.359 176.259 176.600 0.030 0.000 0.974 46 E CA -0.081 56.322 56.400 0.006 0.000 0.936 46 E CB 0.542 30.240 29.700 -0.003 0.000 0.926 46 E HN 0.054 nan 8.360 nan 0.000 0.459 47 V N 3.151 123.096 119.914 0.053 0.000 2.622 47 V HA 0.044 4.164 4.120 -0.000 0.000 0.296 47 V C -0.071 176.065 176.094 0.070 0.000 1.174 47 V CA -0.751 61.582 62.300 0.056 0.000 1.391 47 V CB -1.040 30.819 31.823 0.059 0.000 1.553 47 V HN 0.654 nan 8.190 nan 0.000 0.581 48 K N 1.475 121.914 120.400 0.065 0.000 1.985 48 K HA 0.184 4.504 4.320 -0.000 0.000 0.234 48 K C 0.107 176.737 176.600 0.051 0.000 1.140 48 K CA -0.107 56.221 56.287 0.068 0.000 1.141 48 K CB -0.890 31.646 32.500 0.059 0.000 1.165 48 K HN 0.598 nan 8.250 nan 0.000 0.301 49 I N -0.649 119.956 120.570 0.059 0.000 2.989 49 I HA -0.017 4.153 4.170 -0.000 0.000 0.311 49 I C 1.179 177.303 176.117 0.011 0.000 1.221 49 I CA 0.504 61.828 61.300 0.040 0.000 1.449 49 I CB 0.326 38.361 38.000 0.058 0.000 1.325 49 I HN 0.530 nan 8.210 nan 0.000 0.557 50 G N 5.281 114.081 108.800 0.000 0.000 2.539 50 G HA2 0.279 4.239 3.960 -0.000 0.000 0.215 50 G HA3 0.279 4.239 3.960 -0.000 0.000 0.215 50 G C 0.546 175.422 174.900 -0.039 0.000 1.141 50 G CA 0.574 45.665 45.100 -0.014 0.000 0.806 50 G HN 0.904 nan 8.290 nan 0.000 0.533 51 V N -2.982 116.904 119.914 -0.046 0.000 2.732 51 V HA 0.638 4.758 4.120 -0.000 0.000 0.310 51 V C -2.742 173.258 176.094 -0.156 0.000 1.053 51 V CA -3.258 58.992 62.300 -0.082 0.000 0.957 51 V CB 1.736 33.530 31.823 -0.049 0.000 1.018 51 V HN -0.130 nan 8.190 nan 0.000 0.452 52 P HA 0.009 nan 4.420 nan 0.000 0.248 52 P C -0.542 176.371 177.300 -0.646 0.000 1.127 52 P CA 0.895 63.566 63.100 -0.714 0.000 0.801 52 P CB -0.741 30.555 31.700 -0.673 0.000 0.732 53 F N -0.728 119.246 119.950 0.039 0.000 2.174 53 F HA -0.268 4.259 4.527 -0.000 0.000 0.316 53 F C 0.567 176.393 175.800 0.043 0.000 0.129 53 F CA -0.099 57.930 58.000 0.049 0.000 0.907 53 F CB -1.405 37.629 39.000 0.056 0.000 4.109 53 F HN 0.195 nan 8.300 nan 0.000 0.156 54 V N 2.431 122.509 119.914 0.274 0.000 2.394 54 V HA 0.395 4.514 4.120 -0.000 0.000 0.282 54 V C 0.771 176.948 176.094 0.139 0.000 1.031 54 V CA -0.023 62.370 62.300 0.154 0.000 0.881 54 V CB 1.227 33.122 31.823 0.120 0.000 0.982 54 V HN 0.829 nan 8.190 nan 0.000 0.451 55 D N 4.681 125.141 120.400 0.101 0.000 2.220 55 D HA -0.033 4.607 4.640 -0.000 0.000 0.198 55 D C 0.804 177.145 176.300 0.069 0.000 1.001 55 D CA 1.813 55.862 54.000 0.082 0.000 0.875 55 D CB -0.239 40.595 40.800 0.056 0.000 0.921 55 D HN 0.764 nan 8.370 nan 0.000 0.454 56 G N -2.122 106.715 108.800 0.061 0.000 3.251 56 G HA2 0.566 4.526 3.960 -0.000 0.000 0.248 56 G HA3 0.566 4.526 3.960 -0.000 0.000 0.248 56 G C 0.141 175.067 174.900 0.043 0.000 1.320 56 G CA -0.149 44.977 45.100 0.044 0.000 0.982 56 G HN 0.735 nan 8.290 nan 0.000 0.575 57 G N -2.517 106.300 108.800 0.027 0.000 2.801 57 G HA2 0.335 4.295 3.960 -0.000 0.000 0.686 57 G HA3 0.335 4.295 3.960 -0.000 0.000 0.686 57 G C -0.454 174.452 174.900 0.009 0.000 1.507 57 G CA 0.212 45.325 45.100 0.021 0.000 0.980 57 G HN 1.738 nan 8.290 nan 0.000 0.589 58 V N 1.931 121.839 119.914 -0.009 0.000 3.156 58 V HA 0.832 4.952 4.120 -0.000 0.000 0.306 58 V C -0.844 175.218 176.094 -0.054 0.000 1.468 58 V CA -0.662 61.617 62.300 -0.035 0.000 1.047 58 V CB 2.184 33.975 31.823 -0.054 0.000 1.078 58 V HN 1.147 nan 8.190 nan 0.000 0.468 59 I N 2.096 122.608 120.570 -0.096 0.000 2.512 59 I HA 0.492 4.662 4.170 -0.000 0.000 0.287 59 I C -0.587 175.431 176.117 -0.165 0.000 1.069 59 I CA -0.615 60.614 61.300 -0.118 0.000 1.056 59 I CB 1.920 39.806 38.000 -0.190 0.000 1.229 59 I HN 0.439 nan 8.210 nan 0.000 0.429 60 K N 4.463 124.785 120.400 -0.130 0.000 2.095 60 K HA 0.932 5.252 4.320 -0.000 0.000 0.252 60 K C -0.604 175.927 176.600 -0.116 0.000 0.977 60 K CA -0.741 55.451 56.287 -0.158 0.000 0.900 60 K CB 2.431 34.865 32.500 -0.110 0.000 1.060 60 K HN 0.739 nan 8.250 nan 0.000 0.449 61 A N 1.484 124.224 122.820 -0.133 0.000 2.599 61 A HA 0.340 4.660 4.320 -0.000 0.000 0.294 61 A C -1.799 175.751 177.584 -0.057 0.000 1.055 61 A CA -0.709 51.296 52.037 -0.054 0.000 0.683 61 A CB 1.508 20.528 19.000 0.035 0.000 1.278 61 A HN 0.692 nan 8.150 nan 0.000 0.412 62 E N 0.392 120.581 120.200 -0.018 0.000 2.191 62 E HA 0.572 4.922 4.350 -0.000 0.000 0.274 62 E C -0.284 176.321 176.600 0.009 0.000 0.948 62 E CA -0.480 55.909 56.400 -0.018 0.000 0.802 62 E CB 1.685 31.373 29.700 -0.020 0.000 1.137 62 E HN 1.353 nan 8.360 nan 0.000 0.397 63 V N 2.129 122.048 119.914 0.009 0.000 2.530 63 V HA 0.420 4.540 4.120 -0.000 0.000 0.282 63 V C -0.133 175.951 176.094 -0.015 0.000 1.048 63 V CA -0.674 61.646 62.300 0.034 0.000 0.997 63 V CB 1.173 33.043 31.823 0.078 0.000 0.987 63 V HN 0.461 nan 8.190 nan 0.000 0.477 64 V N 4.353 124.261 119.914 -0.010 0.000 2.225 64 V HA 0.784 4.904 4.120 -0.000 0.000 0.264 64 V C 0.642 176.692 176.094 -0.073 0.000 1.067 64 V CA -0.060 62.218 62.300 -0.036 0.000 0.903 64 V CB -0.683 31.137 31.823 -0.004 0.000 1.136 64 V HN 2.083 nan 8.190 nan 0.000 0.456 65 A N 2.172 124.896 122.820 -0.159 0.000 2.435 65 A HA -0.088 4.232 4.320 -0.000 0.000 0.686 65 A C 0.187 177.649 177.584 -0.203 0.000 0.138 65 A CA 0.342 52.250 52.037 -0.215 0.000 0.025 65 A CB -0.801 18.137 19.000 -0.102 0.000 3.974 65 A HN 0.821 nan 8.150 nan 0.000 0.548 66 H N 0.968 119.928 119.070 -0.184 0.000 3.456 66 H HA 0.831 5.387 4.556 -0.000 0.000 0.139 66 H C 1.301 176.440 175.328 -0.315 0.000 1.563 66 H CA 0.384 56.246 56.048 -0.310 0.000 1.646 66 H CB -0.289 29.412 29.762 -0.102 0.000 0.902 66 H HN 2.380 nan 8.280 nan 0.000 0.830 67 G N -0.664 108.272 108.800 0.227 0.000 2.331 67 G HA2 0.056 4.016 3.960 -0.000 0.000 0.402 67 G HA3 0.056 4.016 3.960 -0.000 0.000 0.402 67 G C -1.332 173.906 174.900 0.564 0.000 1.275 67 G CA -0.959 44.388 45.100 0.410 0.000 1.003 67 G HN 0.392 nan 8.290 nan 0.000 0.500 68 R N 0.190 120.830 120.500 0.234 0.000 2.439 68 R HA 0.576 4.916 4.340 -0.000 0.000 0.310 68 R C 0.863 177.061 176.300 -0.170 0.000 0.955 68 R CA -0.063 55.935 56.100 -0.170 0.000 0.853 68 R CB 1.577 31.511 30.300 -0.610 0.000 1.171 68 R HN 1.038 nan 8.270 nan 0.000 0.449 69 G N 1.949 110.549 108.800 -0.334 0.000 2.647 69 G HA2 0.009 3.969 3.960 -0.000 0.000 0.271 69 G HA3 0.009 3.969 3.960 -0.000 0.000 0.271 69 G C 0.121 174.855 174.900 -0.278 0.000 1.300 69 G CA -0.344 44.485 45.100 -0.452 0.000 0.997 69 G HN 0.569 nan 8.290 nan 0.000 0.533 70 E N -0.612 119.450 120.200 -0.229 0.000 2.570 70 E HA 0.193 4.543 4.350 -0.000 0.000 0.263 70 E C 0.198 176.717 176.600 -0.136 0.000 1.390 70 E CA -0.221 56.087 56.400 -0.153 0.000 1.115 70 E CB 0.207 29.835 29.700 -0.119 0.000 0.970 70 E HN 0.489 nan 8.360 nan 0.000 0.545 71 K N -0.650 119.692 120.400 -0.097 0.000 2.123 71 K HA 0.523 4.843 4.320 -0.000 0.000 0.259 71 K C -1.260 175.316 176.600 -0.039 0.000 0.960 71 K CA -0.743 55.499 56.287 -0.075 0.000 0.872 71 K CB 1.298 33.759 32.500 -0.064 0.000 1.079 71 K HN 0.491 nan 8.250 nan 0.000 0.440 72 V N 1.502 121.412 119.914 -0.006 0.000 2.445 72 V HA 0.450 4.570 4.120 -0.000 0.000 0.283 72 V C -0.923 175.183 176.094 0.020 0.000 1.014 72 V CA -1.219 61.088 62.300 0.013 0.000 0.852 72 V CB 1.056 32.902 31.823 0.039 0.000 1.021 72 V HN 0.609 nan 8.190 nan 0.000 0.435 73 K N 4.620 125.020 120.400 -0.000 0.000 2.412 73 K HA 0.497 4.817 4.320 -0.000 0.000 0.281 73 K C -0.517 176.081 176.600 -0.004 0.000 1.027 73 K CA 0.112 56.397 56.287 -0.004 0.000 0.989 73 K CB 1.677 34.168 32.500 -0.015 0.000 0.935 73 K HN 0.770 nan 8.250 nan 0.000 0.475 74 I N 3.338 123.907 120.570 -0.003 0.000 2.382 74 I HA 0.126 4.296 4.170 -0.000 0.000 0.285 74 I C -0.440 175.668 176.117 -0.015 0.000 1.007 74 I CA -0.964 60.331 61.300 -0.009 0.000 1.142 74 I CB 1.573 39.568 38.000 -0.009 0.000 1.289 74 I HN 0.100 nan 8.210 nan 0.000 0.453 75 V N 6.693 126.597 119.914 -0.016 0.000 2.532 75 V HA 0.392 4.512 4.120 -0.000 0.000 0.295 75 V C 0.111 176.192 176.094 -0.021 0.000 1.041 75 V CA -0.736 61.551 62.300 -0.021 0.000 0.926 75 V CB 1.728 33.542 31.823 -0.015 0.000 0.992 75 V HN 0.620 nan 8.190 nan 0.000 0.457 76 K N 4.372 124.730 120.400 -0.069 0.000 2.842 76 K HA 0.346 4.666 4.320 -0.000 0.000 0.176 76 K C -1.185 175.254 176.600 -0.269 0.000 1.080 76 K CA -0.232 55.975 56.287 -0.134 0.000 0.954 76 K CB 1.130 33.524 32.500 -0.176 0.000 1.203 76 K HN 0.607 nan 8.250 nan 0.000 0.611 77 F N 1.950 121.773 119.950 -0.212 0.000 2.410 77 F HA 0.372 4.899 4.527 -0.000 0.000 0.349 77 F C -0.243 175.520 175.800 -0.062 0.000 1.117 77 F CA -0.725 57.168 58.000 -0.179 0.000 1.104 77 F CB 0.776 39.714 39.000 -0.102 0.000 1.122 77 F HN 0.113 nan 8.300 nan 0.000 0.483 78 R N 7.382 127.415 120.500 -0.778 0.000 2.337 78 R HA 0.362 4.702 4.340 -0.000 0.000 0.319 78 R C -0.335 175.466 176.300 -0.832 0.000 0.954 78 R CA -0.905 54.893 56.100 -0.503 0.000 0.840 78 R CB 0.806 31.110 30.300 0.007 0.000 1.164 78 R HN 0.939 nan 8.270 nan 0.000 0.472 79 R N 3.009 123.108 120.500 -0.668 0.000 2.827 79 R HA 0.143 4.483 4.340 -0.000 0.000 0.269 79 R C -0.040 176.174 176.300 -0.144 0.000 1.048 79 R CA -0.144 55.749 56.100 -0.346 0.000 1.173 79 R CB 0.421 30.740 30.300 0.031 0.000 1.070 79 R HN 0.764 nan 8.270 nan 0.000 0.498 80 R N -1.489 118.987 120.500 -0.039 0.000 4.018 80 R HA -0.194 4.146 4.340 -0.000 0.000 0.412 80 R C -0.406 175.878 176.300 -0.026 0.000 1.112 80 R CA 1.902 57.993 56.100 -0.014 0.000 1.358 80 R CB -1.083 29.212 30.300 -0.009 0.000 1.925 80 R HN 0.627 nan 8.270 nan 0.000 0.561 81 K N -0.228 120.144 120.400 -0.047 0.000 2.303 81 K HA 0.295 4.615 4.320 -0.000 0.000 0.233 81 K C 0.288 176.941 176.600 0.088 0.000 1.046 81 K CA -0.730 55.557 56.287 -0.001 0.000 0.895 81 K CB 0.359 32.855 32.500 -0.007 0.000 1.220 81 K HN -0.041 nan 8.250 nan 0.000 0.470 82 H N -0.100 118.971 119.070 0.002 0.000 2.550 82 H HA 0.215 4.771 4.556 -0.000 0.000 0.304 82 H C -1.171 174.214 175.328 0.096 0.000 1.086 82 H CA -0.382 55.685 56.048 0.032 0.000 1.089 82 H CB -0.735 29.046 29.762 0.030 0.000 1.528 82 H HN 0.361 nan 8.280 nan 0.000 0.539 83 Y N 0.684 120.958 120.300 -0.043 0.000 2.342 83 Y HA 0.527 5.077 4.550 -0.000 0.000 0.334 83 Y C -0.286 175.550 175.900 -0.106 0.000 1.067 83 Y CA -0.895 57.152 58.100 -0.089 0.000 1.128 83 Y CB 0.704 39.102 38.460 -0.104 0.000 1.200 83 Y HN 0.058 nan 8.280 nan 0.000 0.464 84 R N 5.425 125.668 120.500 -0.429 0.000 2.764 84 R HA 0.281 4.621 4.340 -0.000 0.000 0.250 84 R C -2.226 173.868 176.300 -0.343 0.000 1.122 84 R CA -0.597 55.303 56.100 -0.334 0.000 1.022 84 R CB 1.686 31.979 30.300 -0.012 0.000 1.266 84 R HN 0.830 nan 8.270 nan 0.000 0.454 85 K N 2.684 122.893 120.400 -0.318 0.000 2.527 85 K HA 0.375 4.695 4.320 -0.000 0.000 0.260 85 K C -1.358 175.186 176.600 -0.094 0.000 0.937 85 K CA -0.860 55.318 56.287 -0.181 0.000 0.826 85 K CB 2.758 35.145 32.500 -0.188 0.000 1.359 85 K HN 0.469 nan 8.250 nan 0.000 0.434 86 Q N 1.309 121.079 119.800 -0.050 0.000 2.372 86 Q HA 0.379 4.719 4.340 -0.000 0.000 0.273 86 Q C -1.715 174.277 176.000 -0.013 0.000 1.078 86 Q CA -0.681 55.104 55.803 -0.030 0.000 0.806 86 Q CB 2.979 31.701 28.738 -0.026 0.000 1.332 86 Q HN 0.379 nan 8.270 nan 0.000 0.435 87 Q N 0.839 120.636 119.800 -0.004 0.000 2.327 87 Q HA 0.603 4.943 4.340 -0.000 0.000 0.265 87 Q C -1.393 174.620 176.000 0.022 0.000 0.993 87 Q CA -0.520 55.291 55.803 0.012 0.000 0.885 87 Q CB 1.738 30.486 28.738 0.018 0.000 1.379 87 Q HN 0.851 nan 8.270 nan 0.000 0.408 88 G N 1.561 110.379 108.800 0.029 0.000 2.389 88 G HA2 0.539 4.499 3.960 -0.000 0.000 0.328 88 G HA3 0.539 4.499 3.960 -0.000 0.000 0.328 88 G C -1.447 173.504 174.900 0.086 0.000 1.133 88 G CA 0.002 45.123 45.100 0.035 0.000 0.891 88 G HN 0.623 nan 8.290 nan 0.000 0.485 89 H N -0.193 118.851 119.070 -0.043 0.000 2.895 89 H HA 0.634 5.190 4.556 -0.000 0.000 0.373 89 H C 0.704 175.984 175.328 -0.080 0.000 1.174 89 H CA -0.884 55.133 56.048 -0.051 0.000 1.144 89 H CB 2.039 31.781 29.762 -0.034 0.000 1.793 89 H HN 0.428 nan 8.280 nan 0.000 0.551 90 R N 1.039 121.185 120.500 -0.591 0.000 2.646 90 R HA 0.100 4.440 4.340 -0.000 0.000 0.226 90 R C -0.662 175.367 176.300 -0.452 0.000 0.928 90 R CA -0.075 55.776 56.100 -0.414 0.000 1.010 90 R CB 0.722 30.800 30.300 -0.370 0.000 1.516 90 R HN 0.728 nan 8.270 nan 0.000 0.621 91 Q N -0.594 118.795 119.800 -0.686 0.000 3.243 91 Q HA -0.218 4.122 4.340 -0.000 0.000 0.024 91 Q C -1.556 174.328 176.000 -0.193 0.000 1.715 91 Q CA 0.773 56.404 55.803 -0.286 0.000 0.237 91 Q CB -0.283 28.438 28.738 -0.029 0.000 0.590 91 Q HN 0.228 nan 8.270 nan 0.000 0.322 92 W N 3.859 125.193 121.300 0.056 0.000 2.390 92 W HA 0.772 5.432 4.660 -0.000 0.000 0.362 92 W C 0.143 176.848 176.519 0.310 0.000 1.206 92 W CA 0.365 57.808 57.345 0.164 0.000 1.355 92 W CB 0.953 30.460 29.460 0.079 0.000 1.278 92 W HN 0.586 nan 8.180 nan 0.000 0.653 93 F N -0.321 119.818 119.950 0.315 0.000 2.704 93 F HA 0.529 5.056 4.527 -0.000 0.000 0.312 93 F C -0.992 174.898 175.800 0.151 0.000 1.108 93 F CA -1.153 56.948 58.000 0.169 0.000 1.005 93 F CB 0.671 39.742 39.000 0.117 0.000 1.277 93 F HN 0.254 nan 8.300 nan 0.000 0.445 94 T N -0.046 114.431 114.554 -0.129 0.000 2.856 94 T HA 0.549 4.899 4.350 -0.000 0.000 0.283 94 T C -1.430 173.244 174.700 -0.043 0.000 1.008 94 T CA -0.673 61.323 62.100 -0.174 0.000 0.997 94 T CB 2.198 70.925 68.868 -0.234 0.000 0.992 94 T HN 0.649 nan 8.240 nan 0.000 0.454 95 D N 1.312 121.701 120.400 -0.017 0.000 2.198 95 D HA 0.604 5.244 4.640 -0.000 0.000 0.247 95 D C -0.134 176.210 176.300 0.074 0.000 1.010 95 D CA -0.254 53.769 54.000 0.037 0.000 0.880 95 D CB 2.159 42.969 40.800 0.017 0.000 1.209 95 D HN 0.678 nan 8.370 nan 0.000 0.451 96 V N -0.559 119.407 119.914 0.087 0.000 3.007 96 V HA 0.488 4.608 4.120 -0.000 0.000 0.311 96 V C 0.671 176.809 176.094 0.073 0.000 1.120 96 V CA -0.859 61.500 62.300 0.098 0.000 0.980 96 V CB 2.493 34.423 31.823 0.178 0.000 1.033 96 V HN 0.498 nan 8.190 nan 0.000 0.429 97 K N 0.910 121.344 120.400 0.058 0.000 2.313 97 K HA 0.430 4.750 4.320 -0.000 0.000 0.197 97 K C -0.377 176.252 176.600 0.048 0.000 1.061 97 K CA 0.251 56.564 56.287 0.043 0.000 0.980 97 K CB 0.148 32.663 32.500 0.025 0.000 0.888 97 K HN 0.692 nan 8.250 nan 0.000 0.502 98 I N 1.640 122.241 120.570 0.053 0.000 7.989 98 I HA -0.222 3.948 4.170 -0.000 0.000 0.126 98 I C -0.130 176.000 176.117 0.023 0.000 1.847 98 I CA 1.069 62.398 61.300 0.047 0.000 2.041 98 I CB -1.136 36.907 38.000 0.072 0.000 3.747 98 I HN 0.427 nan 8.210 nan 0.000 0.170 99 T N 0.936 115.491 114.554 0.001 0.000 3.262 99 T HA 0.532 4.882 4.350 -0.000 0.000 0.300 99 T C 1.019 175.711 174.700 -0.015 0.000 0.959 99 T CA 0.079 62.177 62.100 -0.003 0.000 0.936 99 T CB 0.594 69.457 68.868 -0.009 0.000 1.169 99 T HN 0.818 nan 8.240 nan 0.000 0.532 100 G N 2.213 110.998 108.800 -0.024 0.000 2.908 100 G HA2 0.478 4.438 3.960 -0.000 0.000 0.188 100 G HA3 0.478 4.438 3.960 -0.000 0.000 0.188 100 G C 0.036 174.926 174.900 -0.016 0.000 1.903 100 G CA -0.455 44.624 45.100 -0.036 0.000 0.883 100 G HN 0.507 nan 8.290 nan 0.000 0.515 101 I N 0.453 121.013 120.570 -0.016 0.000 8.192 101 I HA -0.148 4.022 4.170 -0.000 0.000 0.126 101 I C -0.077 176.045 176.117 0.008 0.000 1.847 101 I CA 0.753 62.058 61.300 0.009 0.000 2.049 101 I CB -2.115 35.904 38.000 0.031 0.000 3.776 101 I HN 0.728 nan 8.210 nan 0.000 0.173 102 S N 4.167 119.872 115.700 0.008 0.000 2.540 102 S HA 0.915 5.385 4.470 -0.000 0.000 0.275 102 S C -0.016 174.595 174.600 0.018 0.000 1.123 102 S CA -0.278 57.927 58.200 0.008 0.000 0.907 102 S CB 2.424 65.621 63.200 -0.004 0.000 1.081 102 S HN 1.359 nan 8.310 nan 0.000 0.476 103 A N 0.000 122.832 122.820 0.020 0.000 2.254 103 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 103 A CA 0.000 52.052 52.037 0.025 0.000 0.836 103 A CB 0.000 19.013 19.000 0.021 0.000 0.831 103 A HN 0.000 nan 8.150 nan 0.000 0.486