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 3kyd_1_D DATA FIRST_RESID 20 DATA SEQUENCE EYIKLKVIGQ DSSEIHFKVK MTTHLKKLKE SYCQRQGVPM NSLRFLFEGQ DATA SEQUENCE RIADNHTPKE LGMEEEDVIE VYQEQCG 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 20 E HA 0.000 nan 4.350 nan 0.000 0.000 20 E C 0.000 176.505 176.600 -0.159 0.000 0.000 20 E CA 0.000 56.357 56.400 -0.072 0.000 0.000 20 E CB 0.000 29.686 29.700 -0.023 0.000 0.000 21 Y N 1.335 121.629 120.300 -0.010 0.000 2.335 21 Y HA 0.503 5.053 4.550 -0.000 0.000 0.323 21 Y C 0.621 176.519 175.900 -0.004 0.000 1.224 21 Y CA -0.497 57.599 58.100 -0.007 0.000 1.241 21 Y CB 1.060 39.520 38.460 -0.000 0.000 1.235 21 Y HN 0.295 nan 8.280 nan 0.000 0.492 22 I N 2.609 123.273 120.570 0.158 0.000 2.533 22 I HA 0.214 4.384 4.170 -0.000 0.000 0.290 22 I C -0.561 175.623 176.117 0.111 0.000 1.056 22 I CA -1.228 60.127 61.300 0.092 0.000 1.057 22 I CB 1.962 39.977 38.000 0.025 0.000 1.240 22 I HN 0.532 nan 8.210 nan 0.000 0.423 23 K N 6.856 127.315 120.400 0.099 0.000 2.258 23 K HA 0.616 4.936 4.320 -0.000 0.000 0.284 23 K C -1.352 175.324 176.600 0.127 0.000 1.051 23 K CA -0.353 56.003 56.287 0.116 0.000 0.923 23 K CB 0.859 33.408 32.500 0.082 0.000 1.046 23 K HN 0.515 nan 8.250 nan 0.000 0.474 24 L N 4.391 125.715 121.223 0.168 0.000 2.346 24 L HA 0.435 4.775 4.340 -0.000 0.000 0.274 24 L C -0.294 176.696 176.870 0.200 0.000 1.007 24 L CA -0.967 53.965 54.840 0.153 0.000 0.818 24 L CB 1.940 44.059 42.059 0.100 0.000 1.284 24 L HN 0.511 nan 8.230 nan 0.000 0.424 25 K N 2.352 122.841 120.400 0.149 0.000 2.227 25 K HA 0.469 4.789 4.320 -0.000 0.000 0.280 25 K C -1.068 175.558 176.600 0.043 0.000 1.041 25 K CA -0.546 55.767 56.287 0.044 0.000 0.905 25 K CB 2.006 34.531 32.500 0.042 0.000 1.068 25 K HN 0.235 nan 8.250 nan 0.000 0.470 26 V N 5.928 125.852 119.914 0.016 0.000 2.313 26 V HA 0.317 4.437 4.120 -0.000 0.000 0.278 26 V C -0.227 175.849 176.094 -0.030 0.000 1.017 26 V CA -0.665 61.657 62.300 0.036 0.000 0.823 26 V CB 0.636 32.552 31.823 0.155 0.000 1.010 26 V HN 0.643 nan 8.190 nan 0.000 0.443 27 I N 4.185 124.716 120.570 -0.064 0.000 2.339 27 I HA 0.569 4.739 4.170 -0.000 0.000 0.290 27 I C 1.078 177.112 176.117 -0.139 0.000 0.994 27 I CA -0.093 61.162 61.300 -0.075 0.000 1.191 27 I CB 1.658 39.620 38.000 -0.063 0.000 1.343 27 I HN 0.649 nan 8.210 nan 0.000 0.458 28 G N 3.527 112.279 108.800 -0.079 0.000 2.547 28 G HA2 0.169 4.129 3.960 -0.000 0.000 0.291 28 G HA3 0.169 4.129 3.960 -0.000 0.000 0.291 28 G C 0.328 175.131 174.900 -0.161 0.000 1.211 28 G CA -0.296 44.733 45.100 -0.118 0.000 0.950 28 G HN 0.694 nan 8.290 nan 0.000 0.504 29 Q N -0.540 119.150 119.800 -0.184 0.000 2.170 29 Q HA -0.117 4.222 4.340 -0.000 0.000 0.203 29 Q C 1.302 177.271 176.000 -0.051 0.000 0.976 29 Q CA 1.429 57.155 55.803 -0.130 0.000 0.858 29 Q CB 0.102 28.799 28.738 -0.069 0.000 0.907 29 Q HN 0.751 nan 8.270 nan 0.000 0.433 30 D N -1.512 118.867 120.400 -0.034 0.000 2.413 30 D HA 0.030 4.670 4.640 -0.000 0.000 0.237 30 D C 0.012 176.304 176.300 -0.013 0.000 1.171 30 D CA 0.300 54.292 54.000 -0.014 0.000 0.839 30 D CB 0.373 41.170 40.800 -0.005 0.000 0.950 30 D HN -0.058 nan 8.370 nan 0.000 0.499 31 S N -1.213 114.473 115.700 -0.023 0.000 2.981 31 S HA -0.248 4.222 4.470 -0.000 0.000 0.274 31 S C 0.658 175.251 174.600 -0.013 0.000 1.297 31 S CA 0.990 59.179 58.200 -0.018 0.000 1.266 31 S CB -2.151 61.045 63.200 -0.007 0.000 1.542 31 S HN 0.804 nan 8.310 nan 0.000 0.674 32 S N 1.017 116.714 115.700 -0.006 0.000 2.563 32 S HA 0.454 4.924 4.470 -0.000 0.000 0.284 32 S C -0.290 174.313 174.600 0.006 0.000 1.331 32 S CA -0.185 58.019 58.200 0.006 0.000 1.047 32 S CB 1.305 64.518 63.200 0.023 0.000 0.859 32 S HN 0.475 nan 8.310 nan 0.000 0.514 33 E N 1.041 121.235 120.200 -0.010 0.000 2.278 33 E HA 0.572 4.922 4.350 -0.000 0.000 0.272 33 E C -1.495 175.043 176.600 -0.102 0.000 0.890 33 E CA -0.574 55.783 56.400 -0.072 0.000 0.770 33 E CB 1.224 30.852 29.700 -0.121 0.000 1.212 33 E HN 0.748 nan 8.360 nan 0.000 0.415 34 I N 3.214 123.719 120.570 -0.108 0.000 2.498 34 I HA 0.323 4.493 4.170 -0.000 0.000 0.290 34 I C -0.835 175.077 176.117 -0.343 0.000 1.032 34 I CA -0.839 60.356 61.300 -0.175 0.000 1.073 34 I CB 1.761 39.738 38.000 -0.038 0.000 1.251 34 I HN 0.553 nan 8.210 nan 0.000 0.426 35 H N 5.164 124.099 119.070 -0.224 0.000 2.489 35 H HA 0.526 5.082 4.556 0.000 0.000 0.322 35 H C -1.223 173.898 175.328 -0.344 0.000 1.091 35 H CA -0.064 55.887 56.048 -0.161 0.000 1.291 35 H CB 1.134 30.847 29.762 -0.081 0.000 1.436 35 H HN 0.282 nan 8.280 nan 0.000 0.480 36 F N 1.444 121.487 119.950 0.155 0.000 2.508 36 F HA 0.411 4.938 4.527 -0.000 0.000 0.325 36 F C 0.017 175.870 175.800 0.089 0.000 1.090 36 F CA -0.915 57.147 58.000 0.103 0.000 0.945 36 F CB 1.663 40.705 39.000 0.070 0.000 1.156 36 F HN 0.274 nan 8.300 nan 0.000 0.463 37 K N 2.867 123.428 120.400 0.269 0.000 2.449 37 K HA 0.670 4.990 4.320 -0.000 0.000 0.257 37 K C -1.454 175.283 176.600 0.228 0.000 0.989 37 K CA -0.502 55.899 56.287 0.190 0.000 0.916 37 K CB 1.942 34.495 32.500 0.089 0.000 1.136 37 K HN 0.340 nan 8.250 nan 0.000 0.439 38 V N 2.695 122.749 119.914 0.233 0.000 2.735 38 V HA 0.284 4.404 4.120 -0.000 0.000 0.310 38 V C -0.214 175.971 176.094 0.152 0.000 1.061 38 V CA -1.132 61.280 62.300 0.186 0.000 0.913 38 V CB 2.016 33.871 31.823 0.055 0.000 1.005 38 V HN 0.620 nan 8.190 nan 0.000 0.428 39 K N 2.794 123.216 120.400 0.037 0.000 2.412 39 K HA 0.222 4.542 4.320 -0.000 0.000 0.281 39 K C 1.085 177.543 176.600 -0.237 0.000 1.027 39 K CA -0.142 55.931 56.287 -0.355 0.000 0.989 39 K CB 0.562 32.856 32.500 -0.342 0.000 0.935 39 K HN 0.666 nan 8.250 nan 0.000 0.475 40 M N 2.296 121.736 119.600 -0.267 0.000 2.374 40 M HA -0.118 4.362 4.480 -0.000 0.000 0.264 40 M C 1.548 177.742 176.300 -0.176 0.000 1.067 40 M CA 1.623 56.815 55.300 -0.181 0.000 1.103 40 M CB -0.148 32.359 32.600 -0.155 0.000 1.402 40 M HN 0.743 nan 8.290 nan 0.000 0.444 41 T N -4.181 110.250 114.554 -0.206 0.000 3.044 41 T HA 0.082 4.432 4.350 -0.000 0.000 0.250 41 T C 0.795 175.327 174.700 -0.281 0.000 1.081 41 T CA -0.029 61.947 62.100 -0.207 0.000 1.040 41 T CB -0.332 68.427 68.868 -0.181 0.000 0.962 41 T HN 0.066 nan 8.240 nan 0.000 0.506 42 T N 3.195 117.603 114.554 -0.244 0.000 2.884 42 T HA 0.172 4.522 4.350 -0.000 0.000 0.298 42 T C -0.001 174.559 174.700 -0.234 0.000 0.998 42 T CA -0.407 61.546 62.100 -0.244 0.000 1.124 42 T CB 0.235 69.031 68.868 -0.120 0.000 0.931 42 T HN 0.374 nan 8.240 nan 0.000 0.531 43 H N 2.699 121.736 119.070 -0.055 0.000 2.972 43 H HA 0.024 4.580 4.556 -0.000 0.000 0.343 43 H C 1.078 176.354 175.328 -0.088 0.000 1.054 43 H CA -0.036 55.978 56.048 -0.057 0.000 1.412 43 H CB 0.638 30.368 29.762 -0.054 0.000 1.385 43 H HN 0.525 nan 8.280 nan 0.000 0.600 44 L N 2.119 123.357 121.223 0.025 0.000 2.610 44 L HA -0.052 4.288 4.340 -0.000 0.000 0.232 44 L C 2.512 179.286 176.870 -0.159 0.000 1.149 44 L CA 0.390 55.173 54.840 -0.095 0.000 0.872 44 L CB -0.135 41.866 42.059 -0.097 0.000 0.992 44 L HN 0.554 nan 8.230 nan 0.000 0.447 45 K N 0.372 120.717 120.400 -0.092 0.000 2.103 45 K HA -0.202 4.118 4.320 -0.000 0.000 0.207 45 K C 1.979 178.493 176.600 -0.142 0.000 1.048 45 K CA 1.150 57.362 56.287 -0.124 0.000 0.930 45 K CB 0.204 32.653 32.500 -0.085 0.000 0.716 45 K HN 0.145 nan 8.250 nan 0.000 0.444 46 K N 0.843 121.178 120.400 -0.109 0.000 2.057 46 K HA -0.158 4.162 4.320 -0.000 0.000 0.207 46 K C 2.180 178.655 176.600 -0.209 0.000 1.049 46 K CA 0.987 57.208 56.287 -0.109 0.000 0.931 46 K CB -0.383 32.083 32.500 -0.058 0.000 0.714 46 K HN 0.261 nan 8.250 nan 0.000 0.440 47 L N 1.456 122.481 121.223 -0.331 0.000 2.056 47 L HA -0.199 4.141 4.340 -0.000 0.000 0.207 47 L C 2.204 178.701 176.870 -0.621 0.000 1.078 47 L CA 1.560 56.024 54.840 -0.627 0.000 0.749 47 L CB -0.070 41.604 42.059 -0.642 0.000 0.901 47 L HN 0.074 nan 8.230 nan 0.000 0.433 48 K N -0.159 119.897 120.400 -0.572 0.000 2.025 48 K HA -0.212 4.108 4.320 -0.000 0.000 0.207 48 K C 1.938 178.407 176.600 -0.219 0.000 1.049 48 K CA 1.819 57.692 56.287 -0.691 0.000 0.933 48 K CB -0.177 31.900 32.500 -0.705 0.000 0.714 48 K HN 0.570 nan 8.250 nan 0.000 0.438 49 E N 0.518 120.633 120.200 -0.142 0.000 2.208 49 E HA -0.138 4.212 4.350 -0.000 0.000 0.193 49 E C 1.964 178.577 176.600 0.021 0.000 0.988 49 E CA 1.278 57.661 56.400 -0.028 0.000 0.828 49 E CB -0.028 29.652 29.700 -0.032 0.000 0.763 49 E HN 0.056 nan 8.360 nan 0.000 0.478 50 S N -0.250 115.450 115.700 -0.001 0.000 2.357 50 S HA -0.189 4.281 4.470 -0.000 0.000 0.221 50 S C 1.832 176.568 174.600 0.227 0.000 1.031 50 S CA 0.887 59.148 58.200 0.102 0.000 0.982 50 S CB -0.501 62.767 63.200 0.113 0.000 0.853 50 S HN 0.566 nan 8.310 nan 0.000 0.458 51 Y N 1.204 121.581 120.300 0.128 0.000 2.200 51 Y HA -0.123 4.427 4.550 -0.000 0.000 0.290 51 Y C 2.657 178.693 175.900 0.227 0.000 1.137 51 Y CA 1.567 59.843 58.100 0.294 0.000 1.163 51 Y CB -0.769 37.904 38.460 0.356 0.000 0.988 51 Y HN 0.387 nan 8.280 nan 0.000 0.518 52 C N 0.173 119.660 119.300 0.311 0.000 2.425 52 C HA -0.189 4.271 4.460 -0.000 0.000 0.277 52 C C 2.685 177.718 174.990 0.072 0.000 1.280 52 C CA 1.156 60.294 59.018 0.200 0.000 1.744 52 C CB -0.921 26.937 27.740 0.197 0.000 1.989 52 C HN 0.587 nan 8.230 nan 0.000 0.491 53 Q N 0.178 120.016 119.800 0.063 0.000 2.167 53 Q HA -0.113 4.227 4.340 -0.000 0.000 0.202 53 Q C 2.291 178.291 176.000 -0.001 0.000 0.970 53 Q CA 1.260 57.082 55.803 0.033 0.000 0.855 53 Q CB -0.298 28.466 28.738 0.043 0.000 0.911 53 Q HN 0.564 nan 8.270 nan 0.000 0.438 54 R N 0.160 120.641 120.500 -0.031 0.000 2.090 54 R HA -0.072 4.268 4.340 -0.000 0.000 0.228 54 R C 1.815 178.032 176.300 -0.137 0.000 1.110 54 R CA 1.052 57.099 56.100 -0.088 0.000 0.973 54 R CB 0.062 30.286 30.300 -0.126 0.000 0.869 54 R HN 0.029 nan 8.270 nan 0.000 0.440 55 Q N -0.998 118.692 119.800 -0.183 0.000 2.432 55 Q HA 0.239 4.579 4.340 -0.000 0.000 0.205 55 Q C 0.373 176.340 176.000 -0.055 0.000 0.945 55 Q CA 0.916 56.634 55.803 -0.142 0.000 0.924 55 Q CB 0.596 29.237 28.738 -0.162 0.000 1.016 55 Q HN 0.466 nan 8.270 nan 0.000 0.503 56 G N 0.103 108.885 108.800 -0.030 0.000 2.256 56 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.272 56 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.272 56 G C -0.084 174.822 174.900 0.010 0.000 1.076 56 G CA 0.333 45.429 45.100 -0.006 0.000 0.882 56 G HN 0.479 nan 8.290 nan 0.000 0.497 57 V N -3.591 116.338 119.914 0.026 0.000 2.914 57 V HA 0.940 5.060 4.120 -0.000 0.000 0.314 57 V C -1.988 174.143 176.094 0.061 0.000 1.084 57 V CA -2.857 59.470 62.300 0.044 0.000 0.963 57 V CB 2.065 33.922 31.823 0.056 0.000 1.025 57 V HN 0.067 nan 8.190 nan 0.000 0.432 58 P HA 0.247 nan 4.420 nan 0.000 0.271 58 P C 0.692 178.041 177.300 0.081 0.000 1.233 58 P CA -0.396 62.738 63.100 0.056 0.000 0.789 58 P CB 0.426 32.152 31.700 0.044 0.000 0.951 59 M N 1.568 121.209 119.600 0.069 0.000 2.080 59 M HA -0.147 4.333 4.480 -0.000 0.000 0.260 59 M C 0.677 177.042 176.300 0.107 0.000 1.068 59 M CA 2.025 57.373 55.300 0.080 0.000 1.109 59 M CB -0.760 31.866 32.600 0.042 0.000 1.342 59 M HN 0.184 nan 8.290 nan 0.000 0.405 60 N N -0.365 118.384 118.700 0.081 0.000 2.327 60 N HA 0.134 4.874 4.740 -0.000 0.000 0.231 60 N C 0.888 176.446 175.510 0.081 0.000 1.130 60 N CA 0.714 53.813 53.050 0.082 0.000 0.845 60 N CB -0.135 38.382 38.487 0.051 0.000 1.073 60 N HN 0.538 nan 8.380 nan 0.000 0.496 61 S N -0.960 114.796 115.700 0.094 0.000 2.486 61 S HA 0.188 4.658 4.470 -0.000 0.000 0.220 61 S C 0.722 175.362 174.600 0.067 0.000 1.011 61 S CA 0.016 58.260 58.200 0.073 0.000 0.921 61 S CB 0.216 63.457 63.200 0.068 0.000 0.785 61 S HN 0.116 nan 8.310 nan 0.000 0.517 62 L N 1.014 122.289 121.223 0.087 0.000 2.279 62 L HA 0.679 5.019 4.340 -0.000 0.000 0.262 62 L C -0.332 176.539 176.870 0.001 0.000 1.019 62 L CA -1.443 53.395 54.840 -0.003 0.000 0.823 62 L CB 1.583 43.572 42.059 -0.115 0.000 1.358 62 L HN 0.128 nan 8.230 nan 0.000 0.432 63 R N -0.055 120.387 120.500 -0.095 0.000 2.599 63 R HA 0.683 5.023 4.340 -0.000 0.000 0.295 63 R C -1.932 174.281 176.300 -0.144 0.000 0.963 63 R CA -0.488 55.616 56.100 0.006 0.000 0.883 63 R CB 1.381 31.724 30.300 0.071 0.000 1.171 63 R HN 0.304 nan 8.270 nan 0.000 0.450 64 F N 3.500 123.498 119.950 0.080 0.000 2.402 64 F HA 0.447 4.974 4.527 0.000 0.000 0.355 64 F C -0.305 175.563 175.800 0.114 0.000 1.123 64 F CA -0.761 57.272 58.000 0.055 0.000 1.021 64 F CB 1.592 40.586 39.000 -0.010 0.000 1.160 64 F HN 0.231 nan 8.300 nan 0.000 0.451 65 L N 4.001 125.391 121.223 0.278 0.000 2.334 65 L HA 0.557 4.897 4.340 -0.000 0.000 0.276 65 L C -1.168 175.881 176.870 0.298 0.000 1.014 65 L CA -0.908 54.086 54.840 0.257 0.000 0.815 65 L CB 2.057 44.253 42.059 0.229 0.000 1.268 65 L HN 0.472 nan 8.230 nan 0.000 0.428 66 F N 2.446 122.453 119.950 0.094 0.000 2.539 66 F HA 0.360 4.887 4.527 -0.000 0.000 0.318 66 F C 0.247 176.071 175.800 0.040 0.000 1.135 66 F CA -0.629 57.407 58.000 0.060 0.000 0.915 66 F CB 1.087 40.112 39.000 0.041 0.000 1.176 66 F HN 0.611 nan 8.300 nan 0.000 0.440 67 E N 3.882 123.683 120.200 -0.666 0.000 2.440 67 E HA -0.259 4.091 4.350 -0.000 0.000 0.246 67 E C 1.192 177.674 176.600 -0.197 0.000 1.165 67 E CA 1.286 57.388 56.400 -0.497 0.000 0.726 67 E CB -1.640 27.675 29.700 -0.640 0.000 1.271 67 E HN 1.383 nan 8.360 nan 0.000 0.397 68 G N -0.408 108.339 108.800 -0.089 0.000 2.205 68 G HA2 -0.375 3.585 3.960 -0.000 0.000 0.261 68 G HA3 -0.375 3.585 3.960 -0.000 0.000 0.261 68 G C 0.230 175.131 174.900 0.002 0.000 0.980 68 G CA 0.748 45.829 45.100 -0.032 0.000 0.632 68 G HN 0.383 nan 8.290 nan 0.000 0.533 69 Q N 0.002 119.816 119.800 0.023 0.000 2.243 69 Q HA 0.514 4.854 4.340 -0.000 0.000 0.252 69 Q C 0.525 176.606 176.000 0.136 0.000 0.909 69 Q CA -0.690 55.155 55.803 0.070 0.000 0.922 69 Q CB 1.217 29.995 28.738 0.067 0.000 1.215 69 Q HN 0.378 nan 8.270 nan 0.000 0.427 70 R N 2.655 123.239 120.500 0.139 0.000 2.370 70 R HA 0.134 4.474 4.340 -0.000 0.000 0.309 70 R C -0.694 175.758 176.300 0.253 0.000 1.059 70 R CA -0.102 56.102 56.100 0.174 0.000 0.981 70 R CB 0.225 30.600 30.300 0.125 0.000 0.972 70 R HN 0.573 nan 8.270 nan 0.000 0.437 71 I N 4.981 125.715 120.570 0.273 0.000 2.347 71 I HA 0.122 4.292 4.170 -0.000 0.000 0.294 71 I C 0.706 176.920 176.117 0.162 0.000 1.090 71 I CA -0.108 61.389 61.300 0.328 0.000 1.314 71 I CB 1.048 39.181 38.000 0.222 0.000 1.423 71 I HN 0.674 nan 8.210 nan 0.000 0.503 72 A N 4.621 127.414 122.820 -0.045 0.000 2.304 72 A HA 0.193 4.513 4.320 -0.000 0.000 0.271 72 A C 0.856 178.275 177.584 -0.275 0.000 1.091 72 A CA -0.457 51.361 52.037 -0.365 0.000 0.812 72 A CB 0.347 18.896 19.000 -0.752 0.000 1.056 72 A HN 0.742 nan 8.150 nan 0.000 0.489 73 D N 0.418 120.699 120.400 -0.199 0.000 2.133 73 D HA -0.139 4.501 4.640 -0.000 0.000 0.195 73 D C 0.821 177.040 176.300 -0.135 0.000 0.997 73 D CA 2.057 55.968 54.000 -0.148 0.000 0.840 73 D CB -0.073 40.647 40.800 -0.134 0.000 0.947 73 D HN 0.574 nan 8.370 nan 0.000 0.452 74 N N -0.703 117.891 118.700 -0.177 0.000 2.322 74 N HA 0.024 4.764 4.740 -0.000 0.000 0.194 74 N C -0.451 175.156 175.510 0.162 0.000 1.126 74 N CA 0.071 53.065 53.050 -0.094 0.000 0.845 74 N CB -0.053 38.333 38.487 -0.168 0.000 0.976 74 N HN 0.415 nan 8.380 nan 0.000 0.475 75 H N -0.428 118.678 119.070 0.060 0.000 2.707 75 H HA 0.219 4.775 4.556 -0.000 0.000 0.359 75 H C 0.616 175.957 175.328 0.021 0.000 1.113 75 H CA -0.072 56.000 56.048 0.041 0.000 1.422 75 H CB 0.804 30.573 29.762 0.013 0.000 1.443 75 H HN 0.065 nan 8.280 nan 0.000 0.591 76 T N -0.074 114.541 114.554 0.103 0.000 2.916 76 T HA 0.180 4.530 4.350 -0.000 0.000 0.292 76 T C -2.224 172.425 174.700 -0.086 0.000 1.055 76 T CA -2.331 59.752 62.100 -0.029 0.000 1.009 76 T CB 2.057 70.874 68.868 -0.086 0.000 1.118 76 T HN 0.234 nan 8.240 nan 0.000 0.497 77 P HA -0.059 nan 4.420 nan 0.000 0.216 77 P C 1.452 178.674 177.300 -0.130 0.000 1.150 77 P CA 1.003 64.001 63.100 -0.170 0.000 0.837 77 P CB 0.158 31.763 31.700 -0.158 0.000 0.786 78 K N 0.345 120.682 120.400 -0.104 0.000 2.026 78 K HA -0.182 4.138 4.320 -0.000 0.000 0.208 78 K C 1.941 178.506 176.600 -0.058 0.000 1.048 78 K CA 1.558 57.798 56.287 -0.077 0.000 0.929 78 K CB -0.264 32.188 32.500 -0.080 0.000 0.713 78 K HN 0.051 nan 8.250 nan 0.000 0.439 79 E N 0.144 120.309 120.200 -0.057 0.000 2.204 79 E HA -0.126 4.224 4.350 -0.000 0.000 0.194 79 E C 1.358 177.923 176.600 -0.059 0.000 0.989 79 E CA 0.909 57.282 56.400 -0.045 0.000 0.824 79 E CB 0.106 29.790 29.700 -0.026 0.000 0.756 79 E HN 0.326 nan 8.360 nan 0.000 0.477 80 L N -0.388 120.789 121.223 -0.077 0.000 2.653 80 L HA 0.254 4.594 4.340 -0.000 0.000 0.231 80 L C 0.954 177.856 176.870 0.052 0.000 1.153 80 L CA -0.114 54.705 54.840 -0.035 0.000 0.933 80 L CB 0.218 42.227 42.059 -0.083 0.000 1.175 80 L HN 0.129 nan 8.230 nan 0.000 0.473 81 G N 1.233 110.039 108.800 0.009 0.000 2.356 81 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.296 81 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.296 81 G C 0.253 175.190 174.900 0.063 0.000 1.022 81 G CA 0.139 45.262 45.100 0.039 0.000 0.961 81 G HN 0.308 nan 8.290 nan 0.000 0.510 82 M N 0.492 120.049 119.600 -0.071 0.000 2.200 82 M HA 0.240 4.720 4.480 -0.000 0.000 0.355 82 M C 0.602 176.877 176.300 -0.042 0.000 1.283 82 M CA 0.105 55.306 55.300 -0.166 0.000 1.124 82 M CB 0.555 32.900 32.600 -0.426 0.000 1.625 82 M HN 0.229 nan 8.290 nan 0.000 0.463 83 E N 1.691 121.913 120.200 0.036 0.000 2.254 83 E HA 0.193 4.543 4.350 -0.000 0.000 0.261 83 E C -0.769 175.853 176.600 0.036 0.000 1.051 83 E CA -0.658 55.770 56.400 0.046 0.000 0.902 83 E CB 0.644 30.392 29.700 0.081 0.000 1.168 83 E HN 0.447 nan 8.360 nan 0.000 0.423 84 E N 0.687 120.911 120.200 0.040 0.000 2.417 84 E HA -0.071 4.279 4.350 -0.000 0.000 0.261 84 E C -0.371 176.267 176.600 0.063 0.000 1.000 84 E CA 0.500 56.927 56.400 0.046 0.000 0.919 84 E CB 0.167 29.891 29.700 0.041 0.000 0.955 84 E HN 0.566 nan 8.360 nan 0.000 0.455 85 E N 1.597 121.842 120.200 0.075 0.000 3.763 85 E HA -0.202 4.148 4.350 -0.000 0.000 0.319 85 E C -0.999 175.667 176.600 0.112 0.000 0.804 85 E CA 0.979 57.436 56.400 0.096 0.000 1.196 85 E CB -1.070 28.678 29.700 0.080 0.000 1.607 85 E HN 0.668 nan 8.360 nan 0.000 0.431 86 D N -0.620 119.849 120.400 0.115 0.000 2.382 86 D HA 0.178 4.817 4.640 -0.000 0.000 0.240 86 D C -0.108 176.300 176.300 0.179 0.000 1.146 86 D CA 0.121 54.228 54.000 0.178 0.000 0.897 86 D CB 0.969 41.905 40.800 0.226 0.000 1.197 86 D HN -0.032 nan 8.370 nan 0.000 0.432 87 V N 3.135 123.189 119.914 0.234 0.000 2.439 87 V HA 0.314 4.434 4.120 -0.000 0.000 0.282 87 V C 0.497 176.749 176.094 0.264 0.000 1.039 87 V CA -0.604 61.805 62.300 0.182 0.000 0.913 87 V CB 1.139 33.033 31.823 0.118 0.000 0.983 87 V HN 0.330 nan 8.190 nan 0.000 0.460 88 I N 4.388 125.063 120.570 0.175 0.000 2.336 88 I HA 0.382 4.552 4.170 -0.000 0.000 0.292 88 I C 0.168 176.333 176.117 0.080 0.000 0.991 88 I CA -0.355 61.056 61.300 0.185 0.000 1.227 88 I CB 1.453 39.535 38.000 0.137 0.000 1.366 88 I HN 0.643 nan 8.210 nan 0.000 0.466 89 E N 5.555 125.798 120.200 0.073 0.000 2.197 89 E HA 0.446 4.796 4.350 -0.000 0.000 0.281 89 E C -1.111 175.335 176.600 -0.256 0.000 0.995 89 E CA -0.704 55.633 56.400 -0.105 0.000 0.808 89 E CB 2.194 31.890 29.700 -0.006 0.000 1.093 89 E HN 0.262 nan 8.360 nan 0.000 0.394 90 V N 3.412 123.019 119.914 -0.512 0.000 2.472 90 V HA 0.348 4.468 4.120 -0.000 0.000 0.290 90 V C -0.870 174.788 176.094 -0.726 0.000 1.037 90 V CA -0.783 61.132 62.300 -0.641 0.000 0.908 90 V CB 0.235 31.677 31.823 -0.636 0.000 0.985 90 V HN 0.581 nan 8.190 nan 0.000 0.454 91 Y N 2.359 122.507 120.300 -0.253 0.000 2.425 91 Y HA 0.621 5.171 4.550 -0.000 0.000 0.344 91 Y C 0.019 175.846 175.900 -0.121 0.000 0.969 91 Y CA -0.514 57.504 58.100 -0.136 0.000 1.052 91 Y CB 2.049 40.454 38.460 -0.092 0.000 1.215 91 Y HN 0.591 nan 8.280 nan 0.000 0.451 92 Q N 2.676 122.520 119.800 0.072 0.000 2.323 92 Q HA 0.266 4.606 4.340 -0.000 0.000 0.271 92 Q C -1.202 174.828 176.000 0.050 0.000 1.048 92 Q CA -0.846 54.979 55.803 0.037 0.000 0.792 92 Q CB 2.009 30.757 28.738 0.016 0.000 1.280 92 Q HN 0.824 nan 8.270 nan 0.000 0.441 93 E N 2.477 122.700 120.200 0.038 0.000 2.384 93 E HA -0.001 4.348 4.350 -0.000 0.000 0.266 93 E C -0.861 175.755 176.600 0.026 0.000 1.012 93 E CA -0.008 56.410 56.400 0.031 0.000 0.901 93 E CB 0.701 30.415 29.700 0.023 0.000 0.967 93 E HN 0.396 nan 8.360 nan 0.000 0.435 94 Q N 3.136 122.950 119.800 0.023 0.000 2.290 94 Q HA 0.171 4.511 4.340 -0.000 0.000 0.259 94 Q C 0.286 176.294 176.000 0.014 0.000 0.941 94 Q CA -0.341 55.473 55.803 0.018 0.000 0.912 94 Q CB 1.599 30.349 28.738 0.019 0.000 1.244 94 Q HN 0.738 nan 8.270 nan 0.000 0.441 95 C N -0.336 118.971 119.300 0.012 0.000 2.906 95 C HA 0.479 4.939 4.460 -0.000 0.000 0.274 95 C C 1.061 176.056 174.990 0.008 0.000 1.257 95 C CA -0.164 58.860 59.018 0.010 0.000 1.695 95 C CB -0.564 27.182 27.740 0.010 0.000 1.958 95 C HN 0.728 nan 8.230 nan 0.000 0.619 96 G N 0.000 108.805 108.800 0.008 0.000 0.000 96 G HA2 0.000 3.960 3.960 -0.000 0.000 0.000 96 G HA3 0.000 3.960 3.960 -0.000 0.000 0.000 96 G CA 0.000 45.104 45.100 0.007 0.000 0.000 96 G HN 0.000 nan 8.290 nan 0.000 0.000