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 1vs5_1_T DATA FIRST_RESID 2 DATA SEQUENCE NIKSAKKRAI QSEKARKHNA SRRSMMRTFI KKVYAAIEAG DKAAAQKAFN DATA SEQUENCE EMQPIVDRQA AKGLIHKNKA ARHKANLTAQ INKLA 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 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.509 175.510 -0.001 0.000 1.280 2 N CA 0.000 53.049 53.050 -0.001 0.000 0.885 2 N CB 0.000 38.486 38.487 -0.001 0.000 1.341 3 I N 2.274 122.843 120.570 -0.001 0.000 2.933 3 I HA 0.005 4.175 4.170 0.000 0.000 0.301 3 I C 0.717 176.833 176.117 -0.002 0.000 1.163 3 I CA 0.798 62.097 61.300 -0.001 0.000 1.629 3 I CB -0.492 37.507 38.000 -0.001 0.000 1.530 3 I HN 0.206 nan 8.210 nan 0.000 0.755 4 K N 3.191 123.590 120.400 -0.002 0.000 2.774 4 K HA 0.033 4.353 4.320 0.000 0.000 0.283 4 K C 0.690 177.288 176.600 -0.003 0.000 1.050 4 K CA 0.094 56.379 56.287 -0.002 0.000 0.872 4 K CB 1.426 33.924 32.500 -0.003 0.000 1.434 4 K HN 0.351 nan 8.250 nan 0.000 0.372 5 S N 0.852 116.550 115.700 -0.003 0.000 2.428 5 S HA -0.243 4.227 4.470 0.000 0.000 0.240 5 S C 1.704 176.302 174.600 -0.004 0.000 1.036 5 S CA 1.900 60.097 58.200 -0.004 0.000 1.009 5 S CB -0.314 62.884 63.200 -0.004 0.000 0.803 5 S HN 0.627 nan 8.310 nan 0.000 0.486 6 A N 3.229 126.046 122.820 -0.004 0.000 2.024 6 A HA -0.135 4.186 4.320 0.000 0.000 0.220 6 A C 2.197 179.778 177.584 -0.004 0.000 1.164 6 A CA 1.610 53.644 52.037 -0.004 0.000 0.643 6 A CB -0.818 18.180 19.000 -0.004 0.000 0.806 6 A HN 0.894 nan 8.150 nan 0.000 0.451 7 K N 0.009 120.407 120.400 -0.003 0.000 2.360 7 K HA -0.188 4.132 4.320 0.000 0.000 0.201 7 K C 1.765 178.363 176.600 -0.003 0.000 1.046 7 K CA 1.779 58.065 56.287 -0.002 0.000 0.940 7 K CB -0.203 32.296 32.500 -0.002 0.000 0.748 7 K HN 0.504 nan 8.250 nan 0.000 0.465 8 K N 0.954 121.352 120.400 -0.004 0.000 2.242 8 K HA -0.026 4.295 4.320 0.000 0.000 0.200 8 K C 2.258 178.855 176.600 -0.005 0.000 1.050 8 K CA 0.149 56.434 56.287 -0.004 0.000 0.981 8 K CB 0.145 32.643 32.500 -0.005 0.000 0.795 8 K HN -0.010 nan 8.250 nan 0.000 0.477 9 R N 1.181 121.678 120.500 -0.006 0.000 2.096 9 R HA -0.011 4.329 4.340 0.000 0.000 0.235 9 R C 1.855 178.151 176.300 -0.006 0.000 1.127 9 R CA 1.723 57.819 56.100 -0.007 0.000 0.968 9 R CB -0.638 29.658 30.300 -0.007 0.000 0.861 9 R HN 0.291 nan 8.270 nan 0.000 0.440 10 A N 1.453 124.270 122.820 -0.004 0.000 1.841 10 A HA -0.172 4.148 4.320 0.000 0.000 0.216 10 A C 2.217 179.800 177.584 -0.002 0.000 1.199 10 A CA 1.993 54.029 52.037 -0.003 0.000 0.621 10 A CB -1.021 17.978 19.000 -0.002 0.000 0.835 10 A HN 0.532 nan 8.150 nan 0.000 0.445 11 I N -2.296 118.273 120.570 -0.002 0.000 2.264 11 I HA -0.317 3.853 4.170 0.000 0.000 0.248 11 I C 2.442 178.558 176.117 -0.002 0.000 1.111 11 I CA 2.333 63.633 61.300 -0.000 0.000 1.382 11 I CB -0.836 37.164 38.000 -0.000 0.000 1.060 11 I HN 0.534 nan 8.210 nan 0.000 0.418 12 Q N 1.168 120.964 119.800 -0.006 0.000 2.234 12 Q HA -0.229 4.111 4.340 0.000 0.000 0.206 12 Q C 2.294 178.287 176.000 -0.012 0.000 0.980 12 Q CA 2.018 57.815 55.803 -0.010 0.000 0.869 12 Q CB -0.006 28.724 28.738 -0.013 0.000 0.912 12 Q HN 0.653 nan 8.270 nan 0.000 0.436 13 S N -0.408 115.288 115.700 -0.008 0.000 2.388 13 S HA -0.085 4.385 4.470 0.000 0.000 0.223 13 S C 1.745 176.346 174.600 0.002 0.000 1.034 13 S CA 0.482 58.678 58.200 -0.006 0.000 0.963 13 S CB -0.146 63.052 63.200 -0.004 0.000 0.827 13 S HN 0.359 nan 8.310 nan 0.000 0.481 14 E N 1.607 121.810 120.200 0.005 0.000 2.070 14 E HA -0.166 4.184 4.350 0.000 0.000 0.197 14 E C 2.000 178.611 176.600 0.018 0.000 1.004 14 E CA 1.080 57.487 56.400 0.011 0.000 0.805 14 E CB -0.220 29.486 29.700 0.009 0.000 0.744 14 E HN 0.285 nan 8.360 nan 0.000 0.451 15 K N 0.130 120.538 120.400 0.014 0.000 2.103 15 K HA -0.101 4.219 4.320 0.000 0.000 0.207 15 K C 2.009 178.632 176.600 0.039 0.000 1.048 15 K CA 1.071 57.372 56.287 0.024 0.000 0.930 15 K CB -0.584 31.922 32.500 0.010 0.000 0.716 15 K HN 0.150 nan 8.250 nan 0.000 0.444 16 A N 1.720 124.549 122.820 0.015 0.000 1.940 16 A HA -0.210 4.110 4.320 0.000 0.000 0.219 16 A C 2.251 179.882 177.584 0.078 0.000 1.176 16 A CA 1.520 53.567 52.037 0.016 0.000 0.631 16 A CB -0.399 18.595 19.000 -0.011 0.000 0.814 16 A HN 0.172 nan 8.150 nan 0.000 0.446 17 R N 0.349 120.882 120.500 0.055 0.000 2.070 17 R HA -0.133 4.207 4.340 0.000 0.000 0.232 17 R C 1.926 178.265 176.300 0.067 0.000 1.138 17 R CA 2.164 58.296 56.100 0.055 0.000 0.936 17 R CB -0.612 29.707 30.300 0.033 0.000 0.839 17 R HN 0.555 nan 8.270 nan 0.000 0.429 18 K N -0.539 119.898 120.400 0.061 0.000 2.160 18 K HA -0.216 4.104 4.320 0.000 0.000 0.206 18 K C 2.196 178.839 176.600 0.072 0.000 1.047 18 K CA 1.719 58.038 56.287 0.054 0.000 0.930 18 K CB -0.362 32.166 32.500 0.047 0.000 0.720 18 K HN 0.422 nan 8.250 nan 0.000 0.450 19 H N 0.994 120.067 119.070 0.005 0.000 2.306 19 H HA 0.033 4.590 4.556 0.000 0.000 0.307 19 H C 1.523 176.854 175.328 0.005 0.000 1.061 19 H CA 1.559 57.610 56.048 0.004 0.000 1.359 19 H CB -0.009 29.755 29.762 0.003 0.000 1.407 19 H HN 0.077 nan 8.280 nan 0.000 0.517 20 N N 0.992 119.881 118.700 0.315 0.000 2.061 20 N HA -0.158 4.582 4.740 0.000 0.000 0.193 20 N C 2.151 177.685 175.510 0.040 0.000 1.030 20 N CA 2.030 55.198 53.050 0.196 0.000 0.856 20 N CB -0.499 38.082 38.487 0.157 0.000 1.023 20 N HN 0.464 nan 8.380 nan 0.000 0.424 21 A N 0.381 123.220 122.820 0.032 0.000 1.859 21 A HA -0.216 4.104 4.320 0.000 0.000 0.217 21 A C 2.354 179.925 177.584 -0.021 0.000 1.198 21 A CA 2.270 54.312 52.037 0.008 0.000 0.629 21 A CB -1.181 17.827 19.000 0.013 0.000 0.830 21 A HN 0.292 nan 8.150 nan 0.000 0.446 22 S N -0.249 115.422 115.700 -0.048 0.000 2.372 22 S HA -0.223 4.248 4.470 0.000 0.000 0.227 22 S C 2.132 176.679 174.600 -0.088 0.000 1.044 22 S CA 1.562 59.721 58.200 -0.069 0.000 1.050 22 S CB -0.420 62.720 63.200 -0.100 0.000 0.901 22 S HN 0.549 nan 8.310 nan 0.000 0.447 23 R N 1.048 121.459 120.500 -0.149 0.000 2.073 23 R HA 0.023 4.363 4.340 0.000 0.000 0.234 23 R C 2.447 178.712 176.300 -0.058 0.000 1.134 23 R CA 1.030 57.051 56.100 -0.132 0.000 0.952 23 R CB -0.784 29.409 30.300 -0.179 0.000 0.850 23 R HN 0.436 nan 8.270 nan 0.000 0.433 24 R N 1.287 121.770 120.500 -0.029 0.000 2.103 24 R HA -0.169 4.171 4.340 0.000 0.000 0.234 24 R C 2.453 178.754 176.300 0.000 0.000 1.132 24 R CA 2.583 58.682 56.100 -0.001 0.000 0.925 24 R CB -0.288 30.020 30.300 0.013 0.000 0.842 24 R HN 0.351 nan 8.270 nan 0.000 0.430 25 S N 0.903 116.603 115.700 0.000 0.000 2.359 25 S HA -0.252 4.218 4.470 0.000 0.000 0.224 25 S C 2.122 176.738 174.600 0.025 0.000 1.035 25 S CA 1.535 59.742 58.200 0.010 0.000 1.018 25 S CB -0.638 62.567 63.200 0.008 0.000 0.876 25 S HN 0.434 nan 8.310 nan 0.000 0.448 26 M N 1.170 120.780 119.600 0.018 0.000 2.144 26 M HA -0.126 4.354 4.480 0.000 0.000 0.260 26 M C 2.200 178.540 176.300 0.066 0.000 1.067 26 M CA 2.062 57.392 55.300 0.049 0.000 1.095 26 M CB -0.716 31.884 32.600 0.001 0.000 1.365 26 M HN 0.602 nan 8.290 nan 0.000 0.406 27 M N 0.119 119.720 119.600 0.002 0.000 2.077 27 M HA -0.229 4.251 4.480 0.000 0.000 0.261 27 M C 2.011 178.334 176.300 0.038 0.000 1.070 27 M CA 1.764 57.053 55.300 -0.018 0.000 1.125 27 M CB -0.375 32.208 32.600 -0.028 0.000 1.339 27 M HN 0.234 nan 8.290 nan 0.000 0.409 28 R N -0.308 120.209 120.500 0.028 0.000 2.159 28 R HA -0.117 4.223 4.340 0.000 0.000 0.237 28 R C 1.952 178.282 176.300 0.050 0.000 1.131 28 R CA 1.862 57.968 56.100 0.010 0.000 0.982 28 R CB -0.868 29.431 30.300 -0.003 0.000 0.868 28 R HN 0.545 nan 8.270 nan 0.000 0.453 29 T N 0.966 115.581 114.554 0.103 0.000 2.622 29 T HA -0.160 4.190 4.350 0.000 0.000 0.266 29 T C 1.552 176.323 174.700 0.119 0.000 1.047 29 T CA 1.407 63.573 62.100 0.110 0.000 1.159 29 T CB -0.443 68.516 68.868 0.151 0.000 0.863 29 T HN 0.073 nan 8.240 nan 0.000 0.422 30 F N 1.268 121.199 119.950 -0.032 0.000 2.171 30 F HA 0.068 4.595 4.527 0.000 0.000 0.300 30 F C 2.273 178.049 175.800 -0.040 0.000 1.090 30 F CA 0.187 58.167 58.000 -0.034 0.000 1.293 30 F CB -0.850 38.121 39.000 -0.047 0.000 1.013 30 F HN 0.112 nan 8.300 nan 0.000 0.486 31 I N -0.177 120.466 120.570 0.122 0.000 2.264 31 I HA -0.344 3.826 4.170 0.000 0.000 0.248 31 I C 2.106 178.251 176.117 0.047 0.000 1.111 31 I CA 1.491 62.793 61.300 0.003 0.000 1.382 31 I CB -0.535 37.386 38.000 -0.132 0.000 1.060 31 I HN 0.107 nan 8.210 nan 0.000 0.418 32 K N 0.938 121.379 120.400 0.068 0.000 2.148 32 K HA -0.128 4.192 4.320 0.000 0.000 0.204 32 K C 2.046 178.721 176.600 0.124 0.000 1.050 32 K CA 1.035 57.414 56.287 0.154 0.000 0.942 32 K CB -0.080 32.489 32.500 0.115 0.000 0.724 32 K HN 0.241 nan 8.250 nan 0.000 0.446 33 K N 0.486 120.903 120.400 0.029 0.000 2.147 33 K HA -0.096 4.224 4.320 0.000 0.000 0.205 33 K C 1.914 178.518 176.600 0.008 0.000 1.049 33 K CA 1.156 57.428 56.287 -0.024 0.000 0.936 33 K CB 0.044 32.482 32.500 -0.102 0.000 0.722 33 K HN -0.016 nan 8.250 nan 0.000 0.446 34 V N 0.250 120.200 119.914 0.059 0.000 2.346 34 V HA -0.229 3.891 4.120 0.000 0.000 0.244 34 V C 2.071 178.223 176.094 0.097 0.000 1.037 34 V CA 1.432 63.785 62.300 0.089 0.000 1.029 34 V CB -0.745 31.150 31.823 0.119 0.000 0.663 34 V HN 0.261 nan 8.190 nan 0.000 0.454 35 Y N 2.173 122.476 120.300 0.004 0.000 2.145 35 Y HA -0.149 4.401 4.550 0.000 0.000 0.286 35 Y C 2.416 178.315 175.900 -0.001 0.000 1.145 35 Y CA 1.561 59.662 58.100 0.001 0.000 1.148 35 Y CB -0.822 37.629 38.460 -0.014 0.000 0.981 35 Y HN 0.105 nan 8.280 nan 0.000 0.507 36 A N 1.199 123.787 122.820 -0.388 0.000 1.858 36 A HA -0.097 4.223 4.320 0.000 0.000 0.216 36 A C 2.500 179.924 177.584 -0.266 0.000 1.190 36 A CA 2.263 54.026 52.037 -0.458 0.000 0.617 36 A CB -1.655 17.224 19.000 -0.201 0.000 0.827 36 A HN 0.706 nan 8.150 nan 0.000 0.443 37 A N -0.183 122.554 122.820 -0.139 0.000 1.908 37 A HA -0.115 4.205 4.320 0.000 0.000 0.218 37 A C 2.053 179.588 177.584 -0.082 0.000 1.181 37 A CA 1.658 53.644 52.037 -0.085 0.000 0.627 37 A CB -0.541 18.438 19.000 -0.037 0.000 0.818 37 A HN 0.420 nan 8.150 nan 0.000 0.445 38 I N -0.021 120.501 120.570 -0.079 0.000 2.163 38 I HA -0.240 3.930 4.170 0.000 0.000 0.243 38 I C 2.433 178.501 176.117 -0.081 0.000 1.085 38 I CA 2.086 63.356 61.300 -0.050 0.000 1.347 38 I CB -1.141 36.857 38.000 -0.004 0.000 1.044 38 I HN 0.599 nan 8.210 nan 0.000 0.408 39 E N 0.658 120.761 120.200 -0.162 0.000 2.204 39 E HA -0.106 4.244 4.350 0.000 0.000 0.194 39 E C 1.615 178.151 176.600 -0.106 0.000 0.989 39 E CA 0.834 57.145 56.400 -0.148 0.000 0.824 39 E CB 0.089 29.639 29.700 -0.251 0.000 0.756 39 E HN 0.411 nan 8.360 nan 0.000 0.477 40 A N 0.418 123.174 122.820 -0.107 0.000 2.476 40 A HA 0.320 4.640 4.320 0.000 0.000 0.263 40 A C 1.218 178.771 177.584 -0.051 0.000 1.342 40 A CA 0.426 52.418 52.037 -0.075 0.000 0.926 40 A CB -0.677 18.277 19.000 -0.078 0.000 1.019 40 A HN 0.307 nan 8.150 nan 0.000 0.515 41 G N 0.517 109.290 108.800 -0.045 0.000 2.451 41 G HA2 -0.267 3.693 3.960 0.000 0.000 0.296 41 G HA3 -0.267 3.693 3.960 0.000 0.000 0.296 41 G C 0.004 174.888 174.900 -0.027 0.000 0.922 41 G CA 0.710 45.792 45.100 -0.031 0.000 1.074 41 G HN 0.559 nan 8.290 nan 0.000 0.509 42 D N 0.356 120.739 120.400 -0.028 0.000 2.505 42 D HA 0.155 4.795 4.640 0.000 0.000 0.242 42 D C 1.804 178.096 176.300 -0.014 0.000 1.136 42 D CA -0.319 53.667 54.000 -0.022 0.000 0.954 42 D CB 0.068 40.853 40.800 -0.026 0.000 1.002 42 D HN 0.490 nan 8.370 nan 0.000 0.512 43 K N 1.718 122.110 120.400 -0.013 0.000 2.173 43 K HA -0.239 4.081 4.320 0.000 0.000 0.207 43 K C 1.324 177.921 176.600 -0.005 0.000 1.046 43 K CA 1.505 57.786 56.287 -0.010 0.000 0.929 43 K CB -0.114 32.379 32.500 -0.012 0.000 0.720 43 K HN 0.199 nan 8.250 nan 0.000 0.453 44 A N 1.479 124.296 122.820 -0.005 0.000 1.872 44 A HA 0.101 4.421 4.320 0.000 0.000 0.214 44 A C 2.500 180.088 177.584 0.008 0.000 1.187 44 A CA 1.578 53.615 52.037 0.001 0.000 0.614 44 A CB -0.704 18.295 19.000 -0.003 0.000 0.826 44 A HN 0.526 nan 8.150 nan 0.000 0.442 45 A N -0.020 122.801 122.820 0.002 0.000 1.930 45 A HA 0.204 4.524 4.320 0.000 0.000 0.217 45 A C 2.470 180.070 177.584 0.026 0.000 1.175 45 A CA 1.978 54.017 52.037 0.005 0.000 0.627 45 A CB -1.065 17.927 19.000 -0.013 0.000 0.815 45 A HN 0.998 nan 8.150 nan 0.000 0.443 46 A N -0.581 122.255 122.820 0.027 0.000 1.837 46 A HA -0.271 4.050 4.320 0.000 0.000 0.216 46 A C 2.127 179.772 177.584 0.100 0.000 1.210 46 A CA 1.924 53.995 52.037 0.056 0.000 0.632 46 A CB -0.815 18.205 19.000 0.032 0.000 0.843 46 A HN 0.506 nan 8.150 nan 0.000 0.448 47 Q N -0.501 119.337 119.800 0.063 0.000 2.029 47 Q HA -0.271 4.069 4.340 0.000 0.000 0.209 47 Q C 2.107 178.185 176.000 0.131 0.000 0.999 47 Q CA 2.229 58.078 55.803 0.077 0.000 0.857 47 Q CB -0.607 28.143 28.738 0.019 0.000 0.926 47 Q HN 0.706 nan 8.270 nan 0.000 0.415 48 K N 0.878 121.328 120.400 0.084 0.000 2.127 48 K HA -0.164 4.156 4.320 0.000 0.000 0.208 48 K C 1.789 178.451 176.600 0.103 0.000 1.047 48 K CA 1.813 58.147 56.287 0.079 0.000 0.927 48 K CB -0.496 32.029 32.500 0.043 0.000 0.716 48 K HN 0.189 nan 8.250 nan 0.000 0.450 49 A N -0.550 122.335 122.820 0.108 0.000 1.935 49 A HA 0.048 4.368 4.320 0.000 0.000 0.214 49 A C 2.109 179.791 177.584 0.163 0.000 1.178 49 A CA 0.904 53.007 52.037 0.109 0.000 0.640 49 A CB -0.767 18.276 19.000 0.070 0.000 0.825 49 A HN 0.435 nan 8.150 nan 0.000 0.447 50 F N 3.039 123.022 119.950 0.054 0.000 2.046 50 F HA -0.285 4.242 4.527 0.000 0.000 0.297 50 F C 1.921 177.759 175.800 0.065 0.000 1.123 50 F CA 2.393 60.428 58.000 0.058 0.000 1.199 50 F CB -0.437 38.589 39.000 0.043 0.000 0.972 50 F HN 0.446 nan 8.300 nan 0.000 0.474 51 N N -0.054 118.866 118.700 0.368 0.000 2.571 51 N HA -0.154 4.586 4.740 0.000 0.000 0.189 51 N C 1.399 176.973 175.510 0.107 0.000 1.154 51 N CA 1.063 54.245 53.050 0.220 0.000 0.907 51 N CB -0.844 37.780 38.487 0.227 0.000 0.977 51 N HN 0.637 nan 8.380 nan 0.000 0.449 52 E N 0.054 120.332 120.200 0.128 0.000 2.299 52 E HA -0.067 4.283 4.350 0.000 0.000 0.193 52 E C 1.159 177.890 176.600 0.219 0.000 0.998 52 E CA 0.925 57.438 56.400 0.189 0.000 0.851 52 E CB 0.113 29.940 29.700 0.211 0.000 0.795 52 E HN 0.614 nan 8.360 nan 0.000 0.492 53 M N -1.788 117.861 119.600 0.081 0.000 2.296 53 M HA 0.193 4.673 4.480 0.000 0.000 0.291 53 M C 1.725 177.915 176.300 -0.183 0.000 1.013 53 M CA 0.258 55.530 55.300 -0.047 0.000 1.089 53 M CB 0.237 32.872 32.600 0.059 0.000 1.677 53 M HN -0.185 nan 8.290 nan 0.000 0.584 54 Q N 2.156 121.805 119.800 -0.253 0.000 2.061 54 Q HA -0.076 4.264 4.340 0.000 0.000 0.204 54 Q C -0.735 175.175 176.000 -0.150 0.000 0.984 54 Q CA 2.285 57.912 55.803 -0.294 0.000 0.846 54 Q CB -1.067 27.491 28.738 -0.299 0.000 0.902 54 Q HN 0.412 nan 8.270 nan 0.000 0.421 55 P HA -0.083 nan 4.420 nan 0.000 0.239 55 P C 0.827 178.056 177.300 -0.119 0.000 1.184 55 P CA 1.041 64.093 63.100 -0.081 0.000 0.760 55 P CB 0.012 31.681 31.700 -0.051 0.000 0.884 56 I N -1.263 119.206 120.570 -0.168 0.000 2.947 56 I HA -0.044 4.126 4.170 0.000 0.000 0.263 56 I C 2.158 178.178 176.117 -0.161 0.000 1.130 56 I CA 0.383 61.557 61.300 -0.209 0.000 1.448 56 I CB -0.555 37.225 38.000 -0.366 0.000 1.222 56 I HN -0.322 nan 8.210 nan 0.000 0.453 57 V N 1.546 121.374 119.914 -0.143 0.000 3.140 57 V HA -0.243 3.877 4.120 0.000 0.000 0.269 57 V C 1.463 177.497 176.094 -0.101 0.000 1.149 57 V CA 1.660 63.906 62.300 -0.089 0.000 1.162 57 V CB -0.924 30.872 31.823 -0.044 0.000 0.756 57 V HN 0.434 nan 8.190 nan 0.000 0.523 58 D N -0.784 119.549 120.400 -0.112 0.000 2.379 58 D HA 0.015 4.656 4.640 0.000 0.000 0.218 58 D C 2.105 178.331 176.300 -0.124 0.000 1.006 58 D CA 0.251 54.182 54.000 -0.116 0.000 0.893 58 D CB 0.107 40.856 40.800 -0.085 0.000 1.019 58 D HN 0.358 nan 8.370 nan 0.000 0.503 59 R N 1.521 121.959 120.500 -0.105 0.000 2.147 59 R HA -0.197 4.143 4.340 0.000 0.000 0.225 59 R C 2.319 178.568 176.300 -0.085 0.000 1.120 59 R CA 2.207 58.257 56.100 -0.084 0.000 0.891 59 R CB -0.170 30.081 30.300 -0.081 0.000 0.822 59 R HN 0.023 nan 8.270 nan 0.000 0.433 60 Q N 0.346 120.098 119.800 -0.080 0.000 2.170 60 Q HA -0.109 4.231 4.340 0.000 0.000 0.203 60 Q C 1.639 177.548 176.000 -0.152 0.000 0.976 60 Q CA 1.820 57.594 55.803 -0.048 0.000 0.858 60 Q CB -0.575 28.150 28.738 -0.022 0.000 0.907 60 Q HN 0.489 nan 8.270 nan 0.000 0.433 61 A N 0.599 123.259 122.820 -0.266 0.000 2.248 61 A HA 0.303 4.623 4.320 0.000 0.000 0.210 61 A C 1.891 178.877 177.584 -0.997 0.000 1.174 61 A CA 1.179 52.880 52.037 -0.561 0.000 0.750 61 A CB -0.349 18.461 19.000 -0.316 0.000 0.780 61 A HN 0.535 nan 8.150 nan 0.000 0.478 62 A N -1.289 121.240 122.820 -0.484 0.000 2.469 62 A HA 0.461 4.781 4.320 0.000 0.000 0.245 62 A C 0.511 178.207 177.584 0.186 0.000 1.221 62 A CA -0.042 51.901 52.037 -0.157 0.000 0.946 62 A CB 0.393 19.355 19.000 -0.063 0.000 1.049 62 A HN 0.219 nan 8.150 nan 0.000 0.529 63 K N -0.123 120.464 120.400 0.312 0.000 2.739 63 K HA 0.448 4.768 4.320 0.000 0.000 0.288 63 K C -0.018 176.739 176.600 0.261 0.000 1.142 63 K CA 0.199 56.669 56.287 0.304 0.000 1.060 63 K CB 1.130 33.701 32.500 0.118 0.000 1.338 63 K HN 0.890 nan 8.250 nan 0.000 0.514 64 G N 2.128 111.074 108.800 0.242 0.000 2.804 64 G HA2 -0.265 3.696 3.960 0.000 0.000 0.230 64 G HA3 -0.265 3.696 3.960 0.000 0.000 0.230 64 G C 0.073 175.112 174.900 0.233 0.000 1.386 64 G CA -0.325 44.862 45.100 0.146 0.000 0.875 64 G HN 0.647 nan 8.290 nan 0.000 0.557 65 L N -2.433 118.873 121.223 0.139 0.000 6.963 65 L HA -0.285 4.055 4.340 0.000 0.000 0.053 65 L C 1.243 178.195 176.870 0.138 0.000 1.740 65 L CA 1.236 56.145 54.840 0.116 0.000 1.613 65 L CB -1.332 40.783 42.059 0.094 0.000 2.780 65 L HN 0.979 nan 8.230 nan 0.000 1.092 66 I N 0.632 121.257 120.570 0.092 0.000 2.754 66 I HA 0.201 4.371 4.170 0.000 0.000 0.285 66 I C 0.533 176.700 176.117 0.083 0.000 1.166 66 I CA 0.972 62.314 61.300 0.069 0.000 1.417 66 I CB 0.266 38.282 38.000 0.026 0.000 1.382 66 I HN 0.313 nan 8.210 nan 0.000 0.588 67 H N 2.493 121.547 119.070 -0.026 0.000 3.054 67 H HA 0.297 4.853 4.556 0.000 0.000 0.271 67 H C -0.050 175.252 175.328 -0.045 0.000 1.551 67 H CA -0.808 55.222 56.048 -0.031 0.000 1.196 67 H CB 1.245 30.995 29.762 -0.020 0.000 1.867 67 H HN 0.331 nan 8.280 nan 0.000 0.637 68 K N -0.230 120.260 120.400 0.150 0.000 1.903 68 K HA -0.241 4.080 4.320 0.000 0.000 0.489 68 K C 0.815 177.405 176.600 -0.017 0.000 1.748 68 K CA 1.399 57.722 56.287 0.060 0.000 0.898 68 K CB -0.970 31.558 32.500 0.047 0.000 1.381 68 K HN 0.788 nan 8.250 nan 0.000 0.745 69 N N 1.075 119.762 118.700 -0.021 0.000 2.348 69 N HA -0.187 4.553 4.740 0.000 0.000 0.185 69 N C 1.165 176.619 175.510 -0.093 0.000 1.019 69 N CA 1.849 54.873 53.050 -0.044 0.000 0.880 69 N CB -0.363 38.109 38.487 -0.026 0.000 0.965 69 N HN 0.600 nan 8.380 nan 0.000 0.437 70 K N 0.633 120.964 120.400 -0.115 0.000 2.442 70 K HA 0.027 4.347 4.320 0.000 0.000 0.199 70 K C 1.675 178.006 176.600 -0.448 0.000 1.044 70 K CA 1.218 57.377 56.287 -0.213 0.000 0.941 70 K CB 0.003 32.407 32.500 -0.161 0.000 0.759 70 K HN 0.058 nan 8.250 nan 0.000 0.472 71 A N 1.089 123.721 122.820 -0.313 0.000 2.081 71 A HA 0.303 4.623 4.320 0.000 0.000 0.214 71 A C 2.339 179.817 177.584 -0.177 0.000 1.158 71 A CA 0.679 52.525 52.037 -0.317 0.000 0.724 71 A CB -0.282 18.612 19.000 -0.176 0.000 0.826 71 A HN 0.417 nan 8.150 nan 0.000 0.463 72 A N 1.572 124.323 122.820 -0.115 0.000 1.873 72 A HA -0.163 4.158 4.320 0.000 0.000 0.215 72 A C 2.216 179.807 177.584 0.012 0.000 1.186 72 A CA 1.607 53.627 52.037 -0.028 0.000 0.616 72 A CB -0.555 18.435 19.000 -0.018 0.000 0.823 72 A HN 0.662 nan 8.150 nan 0.000 0.442 73 R N -0.759 119.728 120.500 -0.021 0.000 2.096 73 R HA -0.203 4.137 4.340 0.000 0.000 0.240 73 R C 1.945 178.338 176.300 0.155 0.000 1.139 73 R CA 1.852 57.981 56.100 0.048 0.000 0.952 73 R CB -1.198 29.119 30.300 0.028 0.000 0.854 73 R HN 0.724 nan 8.270 nan 0.000 0.436 74 H N 0.616 119.706 119.070 0.033 0.000 2.466 74 H HA -0.110 4.446 4.556 0.000 0.000 0.297 74 H C 1.652 177.034 175.328 0.090 0.000 1.113 74 H CA 1.552 57.617 56.048 0.028 0.000 1.273 74 H CB 0.089 29.830 29.762 -0.034 0.000 1.371 74 H HN 0.372 nan 8.280 nan 0.000 0.528 75 K N 0.001 120.553 120.400 0.254 0.000 2.168 75 K HA 0.112 4.432 4.320 0.000 0.000 0.201 75 K C 2.470 179.283 176.600 0.356 0.000 1.049 75 K CA 0.556 57.102 56.287 0.432 0.000 0.974 75 K CB 0.256 32.961 32.500 0.341 0.000 0.792 75 K HN 0.108 nan 8.250 nan 0.000 0.463 76 A N 3.040 125.978 122.820 0.197 0.000 1.825 76 A HA -0.239 4.081 4.320 0.000 0.000 0.214 76 A C 1.914 179.567 177.584 0.114 0.000 1.206 76 A CA 2.162 54.272 52.037 0.123 0.000 0.609 76 A CB -1.107 17.941 19.000 0.080 0.000 0.851 76 A HN 0.496 nan 8.150 nan 0.000 0.445 77 N N 0.268 119.039 118.700 0.118 0.000 2.258 77 N HA -0.157 4.583 4.740 0.000 0.000 0.187 77 N C 1.326 176.906 175.510 0.117 0.000 1.012 77 N CA 2.016 55.128 53.050 0.103 0.000 0.870 77 N CB -0.614 37.936 38.487 0.105 0.000 0.977 77 N HN 0.504 nan 8.380 nan 0.000 0.434 78 L N -0.700 120.626 121.223 0.172 0.000 2.162 78 L HA 0.029 4.369 4.340 0.000 0.000 0.205 78 L C 1.748 178.679 176.870 0.102 0.000 1.086 78 L CA 1.065 56.020 54.840 0.192 0.000 0.778 78 L CB -0.446 41.825 42.059 0.353 0.000 0.928 78 L HN 0.246 nan 8.230 nan 0.000 0.446 79 T N -0.174 114.414 114.554 0.056 0.000 2.977 79 T HA -0.109 4.242 4.350 0.000 0.000 0.271 79 T C 1.785 176.462 174.700 -0.039 0.000 1.105 79 T CA 1.022 63.070 62.100 -0.086 0.000 1.116 79 T CB -0.045 68.763 68.868 -0.101 0.000 0.878 79 T HN 0.418 nan 8.240 nan 0.000 0.509 80 A N 1.299 124.125 122.820 0.010 0.000 1.930 80 A HA -0.034 4.286 4.320 0.000 0.000 0.215 80 A C 2.302 179.892 177.584 0.010 0.000 1.176 80 A CA 0.731 52.774 52.037 0.011 0.000 0.632 80 A CB -0.292 18.724 19.000 0.027 0.000 0.819 80 A HN 0.475 nan 8.150 nan 0.000 0.445 81 Q N -0.119 119.696 119.800 0.024 0.000 2.123 81 Q HA -0.106 4.234 4.340 0.000 0.000 0.199 81 Q C 2.152 178.155 176.000 0.005 0.000 0.966 81 Q CA 1.586 57.403 55.803 0.024 0.000 0.845 81 Q CB -0.478 28.288 28.738 0.047 0.000 0.907 81 Q HN 0.938 nan 8.270 nan 0.000 0.439 82 I N -1.559 119.004 120.570 -0.011 0.000 2.286 82 I HA -0.151 4.019 4.170 0.000 0.000 0.245 82 I C 1.778 177.874 176.117 -0.036 0.000 1.104 82 I CA 1.227 62.508 61.300 -0.031 0.000 1.397 82 I CB -0.419 37.539 38.000 -0.070 0.000 1.072 82 I HN 0.024 nan 8.210 nan 0.000 0.417 83 N N 1.687 120.364 118.700 -0.040 0.000 2.453 83 N HA -0.060 4.680 4.740 0.000 0.000 0.183 83 N C 0.430 175.929 175.510 -0.019 0.000 1.041 83 N CA 0.898 53.927 53.050 -0.034 0.000 0.900 83 N CB 0.074 38.540 38.487 -0.035 0.000 0.961 83 N HN 0.554 nan 8.380 nan 0.000 0.443 84 K N 0.681 121.073 120.400 -0.012 0.000 3.135 84 K HA 0.236 4.556 4.320 0.000 0.000 0.210 84 K C 0.408 177.006 176.600 -0.005 0.000 1.176 84 K CA 0.000 56.284 56.287 -0.006 0.000 1.064 84 K CB 0.751 33.251 32.500 0.001 0.000 1.009 84 K HN 0.059 nan 8.250 nan 0.000 0.472 85 L N -2.796 118.422 121.223 -0.009 0.000 5.014 85 L HA 0.320 4.660 4.340 0.000 0.000 0.507 85 L C -1.142 175.721 176.870 -0.012 0.000 0.848 85 L CA -0.033 54.802 54.840 -0.009 0.000 2.035 85 L CB 0.631 42.686 42.059 -0.006 0.000 1.926 85 L HN 0.116 nan 8.230 nan 0.000 0.609 86 A N 0.000 122.810 122.820 -0.016 0.000 2.254 86 A HA 0.000 4.320 4.320 0.000 0.000 0.244 86 A CA 0.000 52.026 52.037 -0.018 0.000 0.836 86 A CB 0.000 18.988 19.000 -0.020 0.000 0.831 86 A HN 0.000 nan 8.150 nan 0.000 0.486