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 1v55_1_S DATA FIRST_RESID 1 DATA SEQUENCE ASGGGVPTDE EQATGLEREV MLAARKGQDP YNILAPKATS GTKEDPNLVP DATA SEQUENCE SITNKRIVGC ICEEDNSTVI WFWLHKGEAQ RCPSCGTHYK LVPHQLAH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.584 177.584 -0.000 0.000 1.274 1 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 1 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 2 S N -1.206 114.494 115.700 -0.000 0.000 2.570 2 S HA 0.866 5.336 4.470 -0.000 0.000 0.270 2 S C -0.170 174.430 174.600 -0.000 0.000 1.149 2 S CA 0.235 58.435 58.200 -0.000 0.000 0.837 2 S CB 1.450 64.650 63.200 -0.000 0.000 1.124 2 S HN 2.052 nan 8.310 nan 0.000 0.465 3 G N -0.366 108.434 108.800 -0.000 0.000 2.490 3 G HA2 0.733 4.693 3.960 -0.000 0.000 0.308 3 G HA3 0.733 4.693 3.960 -0.000 0.000 0.308 3 G C -0.267 174.633 174.900 -0.000 0.000 1.286 3 G CA -0.071 45.029 45.100 -0.000 0.000 0.825 3 G HN 1.358 nan 8.290 nan 0.000 0.479 4 G N -2.597 106.202 108.800 -0.001 0.000 3.286 4 G HA2 0.643 4.603 3.960 -0.000 0.000 0.166 4 G HA3 0.643 4.603 3.960 -0.000 0.000 0.166 4 G C 0.926 175.825 174.900 -0.001 0.000 1.155 4 G CA 0.723 45.823 45.100 -0.001 0.000 0.871 4 G HN 2.333 nan 8.290 nan 0.000 0.637 5 G N -2.246 106.553 108.800 -0.001 0.000 2.176 5 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.232 5 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.232 5 G C 0.031 174.930 174.900 -0.002 0.000 0.986 5 G CA 0.334 45.433 45.100 -0.001 0.000 0.643 5 G HN 1.292 nan 8.290 nan 0.000 0.522 6 V N 3.856 123.769 119.914 -0.002 0.000 2.370 6 V HA 0.521 4.641 4.120 -0.000 0.000 0.279 6 V C -0.703 175.389 176.094 -0.002 0.000 1.029 6 V CA -1.259 61.040 62.300 -0.002 0.000 0.870 6 V CB 1.367 33.188 31.823 -0.002 0.000 0.984 6 V HN 0.343 nan 8.190 nan 0.000 0.451 7 P HA 0.239 nan 4.420 nan 0.000 0.271 7 P C -0.223 177.075 177.300 -0.003 0.000 1.233 7 P CA -0.073 63.025 63.100 -0.003 0.000 0.789 7 P CB 0.602 32.300 31.700 -0.003 0.000 0.951 8 T N -2.962 111.590 114.554 -0.003 0.000 2.949 8 T HA 0.241 4.591 4.350 -0.000 0.000 0.287 8 T C 0.797 175.495 174.700 -0.004 0.000 1.034 8 T CA -0.617 61.481 62.100 -0.003 0.000 1.018 8 T CB 1.113 69.980 68.868 -0.002 0.000 1.135 8 T HN 0.168 nan 8.240 nan 0.000 0.532 9 D N 0.151 120.548 120.400 -0.005 0.000 2.117 9 D HA -0.091 4.549 4.640 -0.000 0.000 0.197 9 D C 1.843 178.140 176.300 -0.005 0.000 0.987 9 D CA 1.369 55.365 54.000 -0.006 0.000 0.829 9 D CB -0.200 40.596 40.800 -0.007 0.000 0.961 9 D HN 0.820 nan 8.370 nan 0.000 0.460 10 E N 1.216 121.414 120.200 -0.003 0.000 2.118 10 E HA -0.188 4.162 4.350 -0.000 0.000 0.195 10 E C 1.626 178.225 176.600 -0.002 0.000 0.992 10 E CA 1.366 57.765 56.400 -0.001 0.000 0.804 10 E CB -0.041 29.659 29.700 0.001 0.000 0.741 10 E HN 0.344 nan 8.360 nan 0.000 0.458 11 E N -0.773 119.426 120.200 -0.002 0.000 2.190 11 E HA -0.039 4.311 4.350 -0.000 0.000 0.191 11 E C 1.804 178.402 176.600 -0.003 0.000 0.978 11 E CA 0.789 57.188 56.400 -0.002 0.000 0.839 11 E CB 0.110 29.809 29.700 -0.002 0.000 0.787 11 E HN 0.261 nan 8.360 nan 0.000 0.473 12 Q N -0.044 119.753 119.800 -0.005 0.000 2.280 12 Q HA 0.252 4.592 4.340 -0.000 0.000 0.244 12 Q C -0.039 175.955 176.000 -0.010 0.000 0.847 12 Q CA -0.110 55.689 55.803 -0.007 0.000 0.945 12 Q CB 0.776 29.510 28.738 -0.006 0.000 1.115 12 Q HN 0.107 nan 8.270 nan 0.000 0.513 13 A N 0.525 123.338 122.820 -0.011 0.000 2.531 13 A HA 0.330 4.650 4.320 -0.000 0.000 0.236 13 A C 0.157 177.730 177.584 -0.018 0.000 1.062 13 A CA 0.665 52.693 52.037 -0.016 0.000 0.760 13 A CB 0.614 19.604 19.000 -0.017 0.000 0.995 13 A HN 0.258 nan 8.150 nan 0.000 0.501 14 T N 0.140 114.680 114.554 -0.023 0.000 2.716 14 T HA 0.656 5.006 4.350 -0.000 0.000 0.286 14 T C 0.853 175.532 174.700 -0.036 0.000 1.052 14 T CA 1.103 63.189 62.100 -0.024 0.000 1.024 14 T CB 0.597 69.454 68.868 -0.019 0.000 1.349 14 T HN 2.539 nan 8.240 nan 0.000 0.525 15 G N 1.023 109.802 108.800 -0.034 0.000 2.602 15 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.306 15 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.306 15 G C 0.884 175.737 174.900 -0.079 0.000 1.301 15 G CA 0.698 45.769 45.100 -0.048 0.000 0.974 15 G HN 1.006 nan 8.290 nan 0.000 0.547 16 L N 0.989 122.140 121.223 -0.120 0.000 2.131 16 L HA 0.078 4.418 4.340 -0.000 0.000 0.210 16 L C 2.707 179.456 176.870 -0.203 0.000 1.092 16 L CA 2.974 57.680 54.840 -0.224 0.000 0.759 16 L CB -0.725 41.166 42.059 -0.281 0.000 0.903 16 L HN 0.826 nan 8.230 nan 0.000 0.435 17 E N -0.500 119.623 120.200 -0.127 0.000 2.058 17 E HA -0.326 4.024 4.350 -0.000 0.000 0.194 17 E C 2.419 178.978 176.600 -0.069 0.000 0.997 17 E CA 1.470 57.815 56.400 -0.092 0.000 0.801 17 E CB -0.183 29.480 29.700 -0.061 0.000 0.746 17 E HN 0.480 nan 8.360 nan 0.000 0.450 18 R N 0.425 120.892 120.500 -0.056 0.000 2.081 18 R HA -0.162 4.178 4.340 -0.000 0.000 0.235 18 R C 2.164 178.449 176.300 -0.025 0.000 1.131 18 R CA 1.877 57.957 56.100 -0.033 0.000 0.960 18 R CB -0.038 30.247 30.300 -0.025 0.000 0.856 18 R HN 0.255 nan 8.270 nan 0.000 0.436 19 E N -0.338 119.838 120.200 -0.040 0.000 2.051 19 E HA -0.171 4.179 4.350 -0.000 0.000 0.192 19 E C 2.007 178.630 176.600 0.037 0.000 0.991 19 E CA 1.597 58.000 56.400 0.005 0.000 0.799 19 E CB 0.002 29.711 29.700 0.014 0.000 0.748 19 E HN 0.162 nan 8.360 nan 0.000 0.449 20 V N 1.612 121.511 119.914 -0.025 0.000 2.332 20 V HA -0.310 3.810 4.120 -0.000 0.000 0.248 20 V C 2.386 178.498 176.094 0.030 0.000 1.055 20 V CA 1.930 64.246 62.300 0.027 0.000 1.038 20 V CB -0.421 31.375 31.823 -0.045 0.000 0.651 20 V HN 0.347 nan 8.190 nan 0.000 0.450 21 M N -0.637 118.965 119.600 0.003 0.000 2.067 21 M HA -0.183 4.297 4.480 -0.000 0.000 0.260 21 M C 2.124 178.433 176.300 0.015 0.000 1.069 21 M CA 2.064 57.367 55.300 0.006 0.000 1.117 21 M CB -0.164 32.433 32.600 -0.005 0.000 1.334 21 M HN 0.253 nan 8.290 nan 0.000 0.407 22 L N -0.034 121.198 121.223 0.016 0.000 2.056 22 L HA -0.141 4.199 4.340 -0.000 0.000 0.207 22 L C 2.775 179.661 176.870 0.026 0.000 1.078 22 L CA 1.183 56.034 54.840 0.018 0.000 0.749 22 L CB -1.044 41.024 42.059 0.015 0.000 0.901 22 L HN 0.414 nan 8.230 nan 0.000 0.433 23 A N 0.095 122.939 122.820 0.040 0.000 1.902 23 A HA -0.144 4.176 4.320 -0.000 0.000 0.217 23 A C 2.535 180.142 177.584 0.039 0.000 1.181 23 A CA 1.638 53.702 52.037 0.044 0.000 0.623 23 A CB -0.679 18.365 19.000 0.074 0.000 0.818 23 A HN 0.393 nan 8.150 nan 0.000 0.443 24 A N -0.188 122.656 122.820 0.041 0.000 1.972 24 A HA -0.178 4.142 4.320 -0.000 0.000 0.219 24 A C 2.220 179.819 177.584 0.024 0.000 1.169 24 A CA 1.754 53.810 52.037 0.032 0.000 0.635 24 A CB -0.498 18.520 19.000 0.029 0.000 0.810 24 A HN 0.587 nan 8.150 nan 0.000 0.446 25 R N 0.035 120.548 120.500 0.022 0.000 2.096 25 R HA -0.101 4.239 4.340 -0.000 0.000 0.235 25 R C 1.451 177.762 176.300 0.019 0.000 1.127 25 R CA 1.783 57.893 56.100 0.018 0.000 0.968 25 R CB -0.190 30.120 30.300 0.016 0.000 0.861 25 R HN 0.456 nan 8.270 nan 0.000 0.440 26 K N -0.909 119.504 120.400 0.022 0.000 2.444 26 K HA 0.119 4.439 4.320 -0.000 0.000 0.193 26 K C 0.609 177.222 176.600 0.022 0.000 1.024 26 K CA 0.522 56.823 56.287 0.023 0.000 1.077 26 K CB 0.661 33.177 32.500 0.028 0.000 0.833 26 K HN 0.484 nan 8.250 nan 0.000 0.517 27 G N 1.741 110.554 108.800 0.021 0.000 2.143 27 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.248 27 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.248 27 G C -0.261 174.651 174.900 0.021 0.000 0.991 27 G CA 0.052 45.163 45.100 0.020 0.000 0.689 27 G HN 0.355 nan 8.290 nan 0.000 0.522 28 Q N -0.549 119.265 119.800 0.024 0.000 2.215 28 Q HA 0.573 4.913 4.340 -0.000 0.000 0.256 28 Q C -0.747 175.268 176.000 0.025 0.000 0.972 28 Q CA -0.618 55.197 55.803 0.021 0.000 0.889 28 Q CB 1.457 30.206 28.738 0.018 0.000 1.281 28 Q HN 0.134 nan 8.270 nan 0.000 0.456 29 D N 0.964 121.373 120.400 0.014 0.000 2.613 29 D HA 0.195 4.835 4.640 -0.000 0.000 0.312 29 D C -1.812 174.473 176.300 -0.025 0.000 1.202 29 D CA -1.727 52.285 54.000 0.019 0.000 0.825 29 D CB 0.807 41.620 40.800 0.021 0.000 1.113 29 D HN 0.269 nan 8.370 nan 0.000 0.502 30 P HA -0.105 nan 4.420 nan 0.000 0.221 30 P C 0.426 177.417 177.300 -0.515 0.000 1.150 30 P CA 0.687 63.612 63.100 -0.291 0.000 0.800 30 P CB 0.097 31.575 31.700 -0.369 0.000 0.787 31 Y N 0.033 120.335 120.300 0.004 0.000 2.625 31 Y HA 0.241 4.791 4.550 -0.000 0.000 0.285 31 Y C 0.673 176.574 175.900 0.001 0.000 1.168 31 Y CA -0.565 57.535 58.100 0.002 0.000 1.250 31 Y CB -0.854 37.605 38.460 -0.002 0.000 1.130 31 Y HN -0.080 nan 8.280 nan 0.000 0.526 32 N N 0.918 119.645 118.700 0.045 0.000 2.714 32 N HA -0.252 4.488 4.740 -0.000 0.000 0.252 32 N C 0.684 176.225 175.510 0.052 0.000 1.014 32 N CA 0.883 53.955 53.050 0.036 0.000 0.735 32 N CB -1.095 37.405 38.487 0.020 0.000 0.924 32 N HN 0.528 nan 8.380 nan 0.000 0.540 33 I N -0.450 120.157 120.570 0.062 0.000 2.876 33 I HA -0.019 4.151 4.170 -0.000 0.000 0.264 33 I C 1.057 177.194 176.117 0.034 0.000 1.204 33 I CA 0.818 62.148 61.300 0.051 0.000 1.485 33 I CB 0.163 38.197 38.000 0.057 0.000 1.103 33 I HN 0.129 nan 8.210 nan 0.000 0.446 34 L N 0.390 121.631 121.223 0.030 0.000 2.334 34 L HA 0.626 4.966 4.340 -0.000 0.000 0.272 34 L C 0.102 176.983 176.870 0.019 0.000 1.020 34 L CA -0.905 53.949 54.840 0.022 0.000 0.812 34 L CB 1.356 43.427 42.059 0.021 0.000 1.264 34 L HN -0.101 nan 8.230 nan 0.000 0.439 35 A N 2.628 125.457 122.820 0.016 0.000 2.309 35 A HA 0.596 4.916 4.320 -0.000 0.000 0.290 35 A C -2.118 175.475 177.584 0.015 0.000 1.206 35 A CA -1.186 50.859 52.037 0.014 0.000 0.850 35 A CB -0.448 18.559 19.000 0.011 0.000 1.118 35 A HN 0.487 nan 8.150 nan 0.000 0.523 36 P HA 0.252 nan 4.420 nan 0.000 0.271 36 P C -0.713 176.599 177.300 0.020 0.000 1.216 36 P CA -0.254 62.859 63.100 0.021 0.000 0.776 36 P CB 0.650 32.367 31.700 0.029 0.000 0.881 37 K N 1.337 121.747 120.400 0.016 0.000 2.205 37 K HA 0.526 4.846 4.320 -0.000 0.000 0.279 37 K C 0.183 176.789 176.600 0.010 0.000 1.027 37 K CA -0.292 56.002 56.287 0.011 0.000 0.932 37 K CB 0.575 33.079 32.500 0.007 0.000 1.032 37 K HN 0.556 nan 8.250 nan 0.000 0.466 38 A N 2.180 125.003 122.820 0.005 0.000 2.371 38 A HA 0.375 4.695 4.320 -0.000 0.000 0.257 38 A C 0.469 178.041 177.584 -0.020 0.000 1.089 38 A CA -0.202 51.831 52.037 -0.008 0.000 0.794 38 A CB -0.141 18.853 19.000 -0.010 0.000 1.029 38 A HN 0.842 nan 8.150 nan 0.000 0.488 39 T N -1.039 113.492 114.554 -0.038 0.000 2.865 39 T HA 0.346 4.696 4.350 -0.000 0.000 0.302 39 T C 1.412 176.084 174.700 -0.046 0.000 1.078 39 T CA 0.232 62.309 62.100 -0.038 0.000 0.942 39 T CB 0.203 69.043 68.868 -0.046 0.000 1.387 39 T HN 1.153 nan 8.240 nan 0.000 0.557 40 S N -1.074 114.600 115.700 -0.043 0.000 2.481 40 S HA 0.226 4.696 4.470 -0.000 0.000 0.231 40 S C 1.974 176.545 174.600 -0.048 0.000 0.996 40 S CA 0.446 58.623 58.200 -0.039 0.000 0.942 40 S CB -1.267 61.913 63.200 -0.033 0.000 0.768 40 S HN 2.054 nan 8.310 nan 0.000 0.520 41 G N 1.725 110.482 108.800 -0.073 0.000 2.168 41 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.257 41 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.257 41 G C 0.267 175.165 174.900 -0.003 0.000 0.997 41 G CA 0.682 45.731 45.100 -0.085 0.000 0.708 41 G HN 1.143 nan 8.290 nan 0.000 0.520 42 T N -3.006 111.512 114.554 -0.061 0.000 2.770 42 T HA 0.514 4.864 4.350 -0.000 0.000 0.281 42 T C 1.434 175.887 174.700 -0.412 0.000 0.981 42 T CA 0.484 62.504 62.100 -0.133 0.000 0.955 42 T CB 1.495 70.299 68.868 -0.106 0.000 1.060 42 T HN 0.219 nan 8.240 nan 0.000 0.531 43 K N 0.035 120.051 120.400 -0.641 0.000 2.097 43 K HA -0.148 4.172 4.320 -0.000 0.000 0.206 43 K C 1.881 178.296 176.600 -0.308 0.000 1.049 43 K CA 1.633 57.482 56.287 -0.730 0.000 0.933 43 K CB -0.136 32.097 32.500 -0.443 0.000 0.717 43 K HN 0.675 nan 8.250 nan 0.000 0.442 44 E N 0.259 120.340 120.200 -0.198 0.000 2.230 44 E HA -0.078 4.272 4.350 -0.000 0.000 0.192 44 E C 0.098 176.645 176.600 -0.088 0.000 0.987 44 E CA 0.810 57.144 56.400 -0.111 0.000 0.841 44 E CB 0.203 29.855 29.700 -0.079 0.000 0.783 44 E HN 0.179 nan 8.360 nan 0.000 0.481 45 D N 0.440 120.779 120.400 -0.101 0.000 2.749 45 D HA 0.123 4.763 4.640 -0.000 0.000 0.338 45 D C -2.638 173.617 176.300 -0.075 0.000 1.236 45 D CA -2.593 51.364 54.000 -0.070 0.000 0.845 45 D CB 0.475 41.241 40.800 -0.056 0.000 1.080 45 D HN -0.098 nan 8.370 nan 0.000 0.497 46 P HA 0.117 nan 4.420 nan 0.000 0.274 46 P C -0.205 177.061 177.300 -0.056 0.000 1.237 46 P CA -0.483 62.588 63.100 -0.048 0.000 0.793 46 P CB 0.893 32.600 31.700 0.011 0.000 0.977 47 N N 1.534 120.157 118.700 -0.127 0.000 2.475 47 N HA 0.105 4.845 4.740 -0.000 0.000 0.267 47 N C -0.349 175.183 175.510 0.037 0.000 1.169 47 N CA -0.119 52.877 53.050 -0.091 0.000 0.947 47 N CB 0.072 38.414 38.487 -0.241 0.000 1.061 47 N HN 0.285 nan 8.380 nan 0.000 0.466 48 L N 3.350 124.602 121.223 0.047 0.000 2.278 48 L HA 0.235 4.575 4.340 -0.000 0.000 0.287 48 L C 0.068 176.993 176.870 0.090 0.000 1.072 48 L CA -0.396 54.486 54.840 0.070 0.000 0.819 48 L CB 0.699 42.785 42.059 0.044 0.000 1.176 48 L HN 0.177 nan 8.230 nan 0.000 0.435 49 V N 6.952 126.935 119.914 0.115 0.000 2.318 49 V HA 0.341 4.461 4.120 -0.000 0.000 0.271 49 V C -1.993 174.140 176.094 0.065 0.000 1.030 49 V CA -1.616 60.743 62.300 0.098 0.000 0.844 49 V CB 1.295 33.189 31.823 0.118 0.000 1.015 49 V HN 0.616 nan 8.190 nan 0.000 0.460 50 P HA 0.353 nan 4.420 nan 0.000 0.274 50 P C -0.426 176.889 177.300 0.025 0.000 1.231 50 P CA 0.056 63.177 63.100 0.035 0.000 0.790 50 P CB 0.963 32.675 31.700 0.020 0.000 0.951 51 S N 0.736 116.453 115.700 0.030 0.000 2.547 51 S HA 0.401 4.871 4.470 -0.000 0.000 0.270 51 S C 0.414 175.015 174.600 0.001 0.000 1.150 51 S CA -0.735 57.471 58.200 0.010 0.000 0.850 51 S CB 0.469 63.681 63.200 0.020 0.000 1.118 51 S HN 0.412 nan 8.310 nan 0.000 0.461 52 I N 0.858 121.376 120.570 -0.086 0.000 3.793 52 I HA 0.327 4.497 4.170 -0.000 0.000 0.315 52 I C 0.508 176.350 176.117 -0.458 0.000 1.275 52 I CA -0.044 61.065 61.300 -0.319 0.000 1.214 52 I CB -0.294 37.444 38.000 -0.437 0.000 1.018 52 I HN 0.507 nan 8.210 nan 0.000 0.439 53 T N -0.582 113.870 114.554 -0.170 0.000 2.604 53 T HA 0.274 4.624 4.350 -0.000 0.000 0.267 53 T C 0.714 175.406 174.700 -0.013 0.000 0.923 53 T CA -0.268 61.772 62.100 -0.099 0.000 1.077 53 T CB 0.573 69.401 68.868 -0.067 0.000 1.392 53 T HN 0.306 nan 8.240 nan 0.000 0.531 54 N N 0.781 119.482 118.700 0.002 0.000 2.270 54 N HA 0.101 4.841 4.740 -0.000 0.000 0.198 54 N C -0.211 175.322 175.510 0.039 0.000 1.117 54 N CA -0.464 52.607 53.050 0.035 0.000 0.845 54 N CB 0.303 38.816 38.487 0.043 0.000 0.980 54 N HN 0.672 nan 8.380 nan 0.000 0.486 55 K N -0.163 120.247 120.400 0.017 0.000 2.562 55 K HA 0.435 4.755 4.320 -0.000 0.000 0.267 55 K C -1.676 175.044 176.600 0.199 0.000 0.938 55 K CA -0.975 55.320 56.287 0.013 0.000 0.840 55 K CB 2.274 34.611 32.500 -0.271 0.000 1.390 55 K HN -0.048 nan 8.250 nan 0.000 0.428 56 R N 2.692 123.320 120.500 0.212 0.000 2.626 56 R HA 0.415 4.755 4.340 -0.000 0.000 0.274 56 R C -1.151 175.081 176.300 -0.114 0.000 1.031 56 R CA -0.732 55.427 56.100 0.098 0.000 0.898 56 R CB 1.554 31.857 30.300 0.006 0.000 1.222 56 R HN 0.770 nan 8.270 nan 0.000 0.455 57 I N 3.878 124.172 120.570 -0.460 0.000 2.556 57 I HA 0.129 4.299 4.170 -0.000 0.000 0.284 57 I C -0.124 175.735 176.117 -0.431 0.000 1.114 57 I CA -0.281 60.632 61.300 -0.645 0.000 1.418 57 I CB 1.322 38.818 38.000 -0.840 0.000 1.394 57 I HN 0.231 nan 8.210 nan 0.000 0.552 58 V N 5.397 124.928 119.914 -0.639 0.000 2.513 58 V HA 0.617 4.737 4.120 -0.000 0.000 0.299 58 V C 0.469 176.125 176.094 -0.729 0.000 1.035 58 V CA -0.495 61.337 62.300 -0.779 0.000 0.889 58 V CB 1.772 32.792 31.823 -1.339 0.000 0.988 58 V HN 0.896 nan 8.190 nan 0.000 0.440 59 G N 2.108 110.554 108.800 -0.590 0.000 2.487 59 G HA2 0.485 4.445 3.960 -0.000 0.000 0.314 59 G HA3 0.485 4.445 3.960 -0.000 0.000 0.314 59 G C -0.912 173.608 174.900 -0.632 0.000 1.267 59 G CA -0.336 44.197 45.100 -0.945 0.000 0.937 59 G HN 0.813 nan 8.290 nan 0.000 0.481 60 C N 4.760 123.766 119.300 -0.490 0.000 2.281 60 C HA 0.595 5.055 4.460 -0.000 0.000 0.323 60 C C 0.361 175.244 174.990 -0.179 0.000 1.270 60 C CA -0.891 58.020 59.018 -0.179 0.000 1.559 60 C CB -1.001 26.783 27.740 0.073 0.000 2.239 60 C HN 0.596 nan 8.230 nan 0.000 0.488 61 I N 7.933 128.429 120.570 -0.123 0.000 2.268 61 I HA 0.147 4.317 4.170 -0.000 0.000 0.290 61 I C 1.421 177.518 176.117 -0.034 0.000 1.125 61 I CA -0.384 60.857 61.300 -0.098 0.000 1.236 61 I CB 0.179 38.127 38.000 -0.087 0.000 1.469 61 I HN 0.784 nan 8.210 nan 0.000 0.512 62 C N 3.063 122.349 119.300 -0.023 0.000 2.363 62 C HA -0.184 4.276 4.460 -0.000 0.000 0.274 62 C C 1.209 176.199 174.990 -0.001 0.000 1.183 62 C CA 0.936 59.956 59.018 0.003 0.000 1.771 62 C CB -1.181 26.559 27.740 -0.000 0.000 2.059 62 C HN 0.638 nan 8.230 nan 0.000 0.455 63 E N -0.495 119.699 120.200 -0.010 0.000 2.288 63 E HA 0.328 4.678 4.350 -0.000 0.000 0.268 63 E C -0.693 175.901 176.600 -0.011 0.000 0.885 63 E CA -0.490 55.906 56.400 -0.007 0.000 0.767 63 E CB 1.341 31.037 29.700 -0.006 0.000 1.220 63 E HN 0.354 nan 8.360 nan 0.000 0.427 64 E N 1.454 121.649 120.200 -0.008 0.000 2.452 64 E HA -0.119 4.231 4.350 -0.000 0.000 0.261 64 E C -0.642 175.953 176.600 -0.009 0.000 0.987 64 E CA 0.443 56.837 56.400 -0.009 0.000 0.926 64 E CB 0.237 29.933 29.700 -0.006 0.000 0.934 64 E HN 0.463 nan 8.360 nan 0.000 0.452 65 D N 1.247 121.641 120.400 -0.010 0.000 2.911 65 D HA -0.182 4.458 4.640 -0.000 0.000 0.199 65 D C -0.764 175.530 176.300 -0.009 0.000 1.041 65 D CA 0.732 54.728 54.000 -0.008 0.000 1.013 65 D CB -1.332 39.465 40.800 -0.004 0.000 1.093 65 D HN 0.445 nan 8.370 nan 0.000 0.431 66 N N -0.118 118.573 118.700 -0.015 0.000 2.492 66 N HA 0.183 4.923 4.740 -0.000 0.000 0.262 66 N C 1.274 176.773 175.510 -0.017 0.000 1.202 66 N CA 0.852 53.892 53.050 -0.017 0.000 0.926 66 N CB 0.938 39.409 38.487 -0.027 0.000 1.078 66 N HN 0.185 nan 8.380 nan 0.000 0.454 67 S N -0.516 115.179 115.700 -0.009 0.000 2.486 67 S HA 0.055 4.525 4.470 -0.000 0.000 0.220 67 S C 0.579 175.178 174.600 -0.001 0.000 1.011 67 S CA 0.086 58.285 58.200 -0.001 0.000 0.921 67 S CB -0.003 63.201 63.200 0.007 0.000 0.785 67 S HN 0.427 nan 8.310 nan 0.000 0.517 68 T N 3.048 117.596 114.554 -0.010 0.000 2.780 68 T HA 0.540 4.890 4.350 -0.000 0.000 0.294 68 T C -0.482 174.174 174.700 -0.073 0.000 0.949 68 T CA -0.363 61.730 62.100 -0.012 0.000 1.074 68 T CB 1.421 70.286 68.868 -0.005 0.000 0.910 68 T HN 0.081 nan 8.240 nan 0.000 0.501 69 V N 5.148 124.992 119.914 -0.117 0.000 2.427 69 V HA 0.363 4.483 4.120 -0.000 0.000 0.286 69 V C 0.021 175.818 176.094 -0.495 0.000 1.034 69 V CA -0.990 61.083 62.300 -0.377 0.000 0.893 69 V CB 1.423 32.887 31.823 -0.598 0.000 0.982 69 V HN 0.713 nan 8.190 nan 0.000 0.452 70 I N 4.153 124.456 120.570 -0.446 0.000 2.312 70 I HA 0.308 4.478 4.170 -0.000 0.000 0.291 70 I C -0.450 175.469 176.117 -0.331 0.000 1.031 70 I CA -0.568 60.591 61.300 -0.234 0.000 1.293 70 I CB 0.695 38.671 38.000 -0.040 0.000 1.403 70 I HN 0.653 nan 8.210 nan 0.000 0.484 71 W N 8.499 129.822 121.300 0.039 0.000 2.520 71 W HA 0.625 5.285 4.660 -0.000 0.000 0.323 71 W C -0.289 176.263 176.519 0.054 0.000 1.062 71 W CA -0.603 56.692 57.345 -0.083 0.000 1.215 71 W CB 1.271 30.647 29.460 -0.141 0.000 1.340 71 W HN 0.368 nan 8.180 nan 0.000 0.516 72 F N -0.356 119.625 119.950 0.050 0.000 2.725 72 F HA 0.512 5.039 4.527 -0.000 0.000 0.309 72 F C -1.432 174.347 175.800 -0.035 0.000 1.132 72 F CA -2.482 55.530 58.000 0.020 0.000 0.957 72 F CB 0.565 39.586 39.000 0.034 0.000 1.286 72 F HN 0.269 nan 8.300 nan 0.000 0.440 73 W N 3.576 124.956 121.300 0.134 0.000 2.304 73 W HA 0.557 5.217 4.660 -0.000 0.000 0.313 73 W C -0.559 175.983 176.519 0.039 0.000 1.323 73 W CA -0.448 56.866 57.345 -0.052 0.000 1.223 73 W CB 1.426 30.806 29.460 -0.134 0.000 1.237 73 W HN 0.564 nan 8.180 nan 0.000 0.535 74 L N 5.843 127.161 121.223 0.158 0.000 2.264 74 L HA 0.344 4.684 4.340 -0.000 0.000 0.289 74 L C -0.128 176.803 176.870 0.102 0.000 1.044 74 L CA -0.337 54.627 54.840 0.207 0.000 0.807 74 L CB -0.044 42.085 42.059 0.118 0.000 1.192 74 L HN 0.368 nan 8.230 nan 0.000 0.425 75 H N 3.316 122.508 119.070 0.204 0.000 2.496 75 H HA 0.245 4.801 4.556 -0.000 0.000 0.342 75 H C -0.458 174.935 175.328 0.109 0.000 1.170 75 H CA -0.794 55.333 56.048 0.131 0.000 1.274 75 H CB 1.465 31.280 29.762 0.088 0.000 1.538 75 H HN 0.543 nan 8.280 nan 0.000 0.542 76 K N 0.864 121.388 120.400 0.207 0.000 2.489 76 K HA 0.212 4.532 4.320 -0.000 0.000 0.278 76 K C 0.396 177.074 176.600 0.130 0.000 1.000 76 K CA 0.858 57.228 56.287 0.139 0.000 1.012 76 K CB 0.191 32.754 32.500 0.105 0.000 0.903 76 K HN 0.943 nan 8.250 nan 0.000 0.485 77 G N 2.564 111.429 108.800 0.107 0.000 2.255 77 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.216 77 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.216 77 G C -1.249 173.708 174.900 0.094 0.000 1.307 77 G CA -0.507 44.646 45.100 0.088 0.000 1.162 77 G HN 0.648 nan 8.290 nan 0.000 0.494 78 E N 0.997 121.248 120.200 0.085 0.000 2.413 78 E HA 0.555 4.905 4.350 -0.000 0.000 0.263 78 E C 0.890 177.565 176.600 0.126 0.000 1.015 78 E CA 0.718 57.172 56.400 0.090 0.000 0.916 78 E CB 0.770 30.513 29.700 0.072 0.000 0.947 78 E HN 1.463 nan 8.360 nan 0.000 0.440 79 A N 4.258 127.164 122.820 0.143 0.000 2.561 79 A HA 0.092 4.412 4.320 -0.000 0.000 0.234 79 A C -0.090 177.612 177.584 0.197 0.000 1.055 79 A CA 0.230 52.386 52.037 0.199 0.000 0.756 79 A CB 0.113 19.254 19.000 0.235 0.000 0.986 79 A HN 0.713 nan 8.150 nan 0.000 0.505 80 Q N 0.236 120.162 119.800 0.210 0.000 2.241 80 Q HA 0.602 4.942 4.340 -0.000 0.000 0.262 80 Q C -0.440 175.587 176.000 0.046 0.000 1.014 80 Q CA -0.474 55.403 55.803 0.124 0.000 0.885 80 Q CB 1.766 30.610 28.738 0.177 0.000 1.311 80 Q HN 0.777 nan 8.270 nan 0.000 0.461 81 R N -0.088 120.323 120.500 -0.147 0.000 2.711 81 R HA 0.458 4.798 4.340 -0.000 0.000 0.284 81 R C -0.882 175.229 176.300 -0.316 0.000 0.968 81 R CA -0.824 55.126 56.100 -0.250 0.000 0.924 81 R CB 1.492 31.555 30.300 -0.395 0.000 1.162 81 R HN 0.655 nan 8.270 nan 0.000 0.465 82 C N 3.856 123.064 119.300 -0.153 0.000 2.596 82 C HA 0.111 4.571 4.460 -0.000 0.000 0.414 82 C C -1.004 173.825 174.990 -0.268 0.000 1.396 82 C CA -1.356 57.505 59.018 -0.262 0.000 1.698 82 C CB -0.011 27.802 27.740 0.122 0.000 2.572 82 C HN 0.669 nan 8.230 nan 0.000 0.604 83 P HA -0.084 nan 4.420 nan 0.000 0.221 83 P C 1.528 178.772 177.300 -0.094 0.000 1.145 83 P CA 1.387 64.374 63.100 -0.187 0.000 0.795 83 P CB 0.161 31.769 31.700 -0.153 0.000 0.775 84 S N -1.402 114.258 115.700 -0.067 0.000 2.444 84 S HA -0.042 4.428 4.470 -0.000 0.000 0.223 84 S C 1.813 176.397 174.600 -0.026 0.000 1.054 84 S CA 0.974 59.154 58.200 -0.033 0.000 0.947 84 S CB -0.750 62.440 63.200 -0.016 0.000 0.850 84 S HN 0.335 nan 8.310 nan 0.000 0.527 85 C N -0.119 119.171 119.300 -0.017 0.000 3.070 85 C HA 0.712 5.172 4.460 -0.000 0.000 0.280 85 C C 1.910 176.888 174.990 -0.020 0.000 1.264 85 C CA 0.200 59.213 59.018 -0.008 0.000 1.690 85 C CB -0.456 27.291 27.740 0.012 0.000 2.049 85 C HN 0.803 nan 8.230 nan 0.000 0.636 86 G N 1.807 110.576 108.800 -0.051 0.000 2.184 86 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.264 86 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.264 86 G C 0.238 175.063 174.900 -0.124 0.000 0.975 86 G CA 1.042 46.081 45.100 -0.102 0.000 0.642 86 G HN 1.326 nan 8.290 nan 0.000 0.536 87 T N -0.766 113.770 114.554 -0.030 0.000 2.940 87 T HA 0.430 4.780 4.350 -0.000 0.000 0.309 87 T C 0.383 175.012 174.700 -0.117 0.000 1.056 87 T CA 0.242 62.321 62.100 -0.034 0.000 1.137 87 T CB 0.854 69.692 68.868 -0.051 0.000 0.976 87 T HN 0.403 nan 8.240 nan 0.000 0.547 88 H N 1.428 120.401 119.070 -0.162 0.000 2.525 88 H HA 0.505 5.061 4.556 -0.000 0.000 0.339 88 H C -0.865 174.253 175.328 -0.351 0.000 1.109 88 H CA 0.004 55.979 56.048 -0.123 0.000 1.352 88 H CB 0.492 30.216 29.762 -0.064 0.000 1.461 88 H HN 0.668 nan 8.280 nan 0.000 0.533 89 Y N 0.590 121.015 120.300 0.208 0.000 2.492 89 Y HA 0.356 4.906 4.550 -0.000 0.000 0.346 89 Y C -0.163 175.837 175.900 0.165 0.000 0.997 89 Y CA -0.926 57.280 58.100 0.177 0.000 1.025 89 Y CB 1.966 40.559 38.460 0.220 0.000 1.263 89 Y HN 0.448 nan 8.280 nan 0.000 0.454 90 K N 2.994 123.551 120.400 0.262 0.000 2.507 90 K HA 0.492 4.812 4.320 -0.000 0.000 0.251 90 K C -1.891 174.806 176.600 0.161 0.000 0.943 90 K CA -0.874 55.528 56.287 0.192 0.000 0.794 90 K CB 1.731 34.310 32.500 0.130 0.000 1.188 90 K HN 0.663 nan 8.250 nan 0.000 0.428 91 L N 4.710 126.023 121.223 0.149 0.000 2.380 91 L HA 0.244 4.584 4.340 -0.000 0.000 0.273 91 L C -0.683 176.242 176.870 0.092 0.000 1.138 91 L CA 0.045 54.954 54.840 0.116 0.000 0.832 91 L CB 1.295 43.422 42.059 0.113 0.000 1.124 91 L HN 0.406 nan 8.230 nan 0.000 0.454 92 V N 4.630 124.590 119.914 0.077 0.000 2.320 92 V HA 0.557 4.677 4.120 -0.000 0.000 0.268 92 V C -2.322 173.812 176.094 0.066 0.000 1.021 92 V CA -1.557 60.783 62.300 0.066 0.000 0.813 92 V CB 0.384 32.241 31.823 0.056 0.000 1.054 92 V HN 0.677 nan 8.190 nan 0.000 0.444 93 P HA 0.048 nan 4.420 nan 0.000 0.271 93 P C 0.702 178.078 177.300 0.127 0.000 1.238 93 P CA 0.297 63.451 63.100 0.089 0.000 0.794 93 P CB 0.383 32.136 31.700 0.088 0.000 0.959 94 H N -0.352 118.731 119.070 0.021 0.000 2.539 94 H HA -0.375 4.181 4.556 -0.000 0.000 0.383 94 H C 1.150 176.487 175.328 0.015 0.000 2.107 94 H CA 1.410 57.467 56.048 0.015 0.000 1.254 94 H CB 0.037 29.810 29.762 0.018 0.000 1.381 94 H HN 0.642 nan 8.280 nan 0.000 0.474 95 Q N -1.396 118.353 119.800 -0.085 0.000 6.493 95 Q HA -0.196 4.144 4.340 -0.000 0.000 0.328 95 Q C 0.873 176.854 176.000 -0.032 0.000 1.315 95 Q CA 2.257 57.949 55.803 -0.185 0.000 0.668 95 Q CB -1.447 27.276 28.738 -0.026 0.000 1.146 95 Q HN 0.844 nan 8.270 nan 0.000 0.757 96 L N -1.479 119.763 121.223 0.032 0.000 3.982 96 L HA -0.246 4.094 4.340 -0.000 0.000 0.053 96 L C -0.246 176.593 176.870 -0.052 0.000 4.145 96 L CA 2.853 57.681 54.840 -0.020 0.000 0.834 96 L CB -1.857 40.192 42.059 -0.016 0.000 3.418 96 L HN 1.220 nan 8.230 nan 0.000 0.928 97 A N 0.477 123.282 122.820 -0.025 0.000 2.347 97 A HA 0.486 4.806 4.320 -0.000 0.000 0.287 97 A C 0.091 177.693 177.584 0.030 0.000 1.199 97 A CA 0.231 52.248 52.037 -0.034 0.000 0.851 97 A CB -0.448 18.564 19.000 0.021 0.000 1.118 97 A HN 0.570 nan 8.150 nan 0.000 0.525 98 H N 0.000 119.060 119.070 -0.016 0.000 2.539 98 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 98 H CA 0.000 56.032 56.048 -0.026 0.000 1.023 98 H CB 0.000 29.755 29.762 -0.011 0.000 1.292 98 H HN 0.000 nan 8.280 nan 0.000 0.496