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 1dkt_1_A DATA FIRST_RESID 5 DATA SEQUENCE QIYYSDKYDD EEFEYRHVML PKDIAKLVPK THLMSESEWR NLGVQQSQGW DATA SEQUENCE VHYMIHEPEP HILLFRRPLP KK 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 5 Q HA 0.000 nan 4.340 nan 0.000 0.000 5 Q C 0.000 175.949 176.000 -0.085 0.000 0.000 5 Q CA 0.000 55.793 55.803 -0.016 0.000 0.000 5 Q CB 0.000 28.751 28.738 0.022 0.000 0.000 6 I N 1.976 122.407 120.570 -0.231 0.000 2.395 6 I HA 0.239 4.408 4.170 -0.001 0.000 0.289 6 I C -0.717 175.086 176.117 -0.523 0.000 1.023 6 I CA -0.294 60.846 61.300 -0.267 0.000 1.350 6 I CB 0.464 38.323 38.000 -0.234 0.000 1.409 6 I HN -0.037 nan 8.210 nan 0.000 0.507 7 Y N 5.273 125.426 120.300 -0.245 0.000 2.376 7 Y HA 0.462 5.011 4.550 -0.001 0.000 0.340 7 Y C -0.676 175.010 175.900 -0.356 0.000 0.965 7 Y CA -0.642 57.362 58.100 -0.161 0.000 1.078 7 Y CB 1.576 40.014 38.460 -0.036 0.000 1.193 7 Y HN 0.305 nan 8.280 nan 0.000 0.452 8 Y N 0.866 121.188 120.300 0.036 0.000 2.360 8 Y HA 0.489 5.038 4.550 -0.001 0.000 0.337 8 Y C 0.605 176.460 175.900 -0.075 0.000 1.039 8 Y CA -1.128 56.922 58.100 -0.083 0.000 1.109 8 Y CB 1.525 39.882 38.460 -0.171 0.000 1.201 8 Y HN 0.590 nan 8.280 nan 0.000 0.458 9 S N 0.629 116.276 115.700 -0.088 0.000 2.671 9 S HA 0.336 4.805 4.470 -0.001 0.000 0.272 9 S C -0.314 174.256 174.600 -0.049 0.000 1.174 9 S CA -0.999 57.109 58.200 -0.153 0.000 1.004 9 S CB 0.885 63.724 63.200 -0.602 0.000 1.077 9 S HN 0.599 nan 8.310 nan 0.000 0.553 10 D N 0.767 121.174 120.400 0.012 0.000 2.358 10 D HA 0.290 4.929 4.640 -0.001 0.000 0.244 10 D C -0.114 176.290 176.300 0.174 0.000 1.163 10 D CA 0.069 54.119 54.000 0.084 0.000 0.945 10 D CB 0.693 41.552 40.800 0.099 0.000 1.152 10 D HN 0.446 nan 8.370 nan 0.000 0.451 11 K N 0.429 120.923 120.400 0.156 0.000 2.090 11 K HA 0.368 4.687 4.320 -0.001 0.000 0.250 11 K C -0.926 175.855 176.600 0.302 0.000 1.004 11 K CA -0.513 55.849 56.287 0.125 0.000 0.919 11 K CB 0.817 33.402 32.500 0.141 0.000 1.045 11 K HN 0.365 nan 8.250 nan 0.000 0.471 12 Y N -1.196 119.220 120.300 0.193 0.000 2.287 12 Y HA 0.286 4.835 4.550 -0.001 0.000 0.321 12 Y C -1.545 174.540 175.900 0.309 0.000 1.173 12 Y CA -1.936 56.278 58.100 0.192 0.000 1.124 12 Y CB 0.036 38.584 38.460 0.146 0.000 1.201 12 Y HN 0.612 nan 8.280 nan 0.000 0.421 13 D N 0.727 121.299 120.400 0.286 0.000 2.384 13 D HA 0.631 5.270 4.640 -0.001 0.000 0.250 13 D C -0.574 175.891 176.300 0.275 0.000 1.029 13 D CA -0.460 53.694 54.000 0.257 0.000 0.990 13 D CB 1.863 42.722 40.800 0.099 0.000 1.175 13 D HN 0.476 nan 8.370 nan 0.000 0.532 14 D N -1.663 118.900 120.400 0.272 0.000 2.758 14 D HA 0.146 4.786 4.640 -0.001 0.000 0.262 14 D C 0.002 176.367 176.300 0.108 0.000 1.113 14 D CA -0.675 53.454 54.000 0.215 0.000 1.114 14 D CB -0.014 40.965 40.800 0.298 0.000 1.363 14 D HN 0.453 nan 8.370 nan 0.000 0.617 15 E N -0.108 120.138 120.200 0.077 0.000 2.773 15 E HA 0.100 4.449 4.350 -0.001 0.000 0.302 15 E C -0.186 176.384 176.600 -0.049 0.000 1.574 15 E CA 0.229 56.636 56.400 0.012 0.000 1.775 15 E CB 0.218 29.927 29.700 0.015 0.000 1.413 15 E HN 0.569 nan 8.360 nan 0.000 0.471 16 E N -0.589 119.545 120.200 -0.110 0.000 1.555 16 E HA 0.163 4.512 4.350 -0.001 0.000 0.232 16 E C -1.069 175.169 176.600 -0.603 0.000 1.063 16 E CA 0.159 56.346 56.400 -0.355 0.000 1.393 16 E CB -0.233 29.253 29.700 -0.358 0.000 4.318 16 E HN 0.161 nan 8.360 nan 0.000 0.821 17 F N 1.144 121.002 119.950 -0.154 0.000 2.639 17 F HA 0.617 5.143 4.527 -0.001 0.000 0.339 17 F C -0.385 175.156 175.800 -0.431 0.000 1.071 17 F CA -0.708 57.058 58.000 -0.389 0.000 0.994 17 F CB 1.806 40.374 39.000 -0.719 0.000 1.341 17 F HN -0.130 nan 8.300 nan 0.000 0.498 18 E N 0.887 120.912 120.200 -0.292 0.000 2.220 18 E HA 0.333 4.682 4.350 -0.001 0.000 0.256 18 E C -1.810 174.656 176.600 -0.223 0.000 0.881 18 E CA -0.410 55.873 56.400 -0.194 0.000 0.766 18 E CB 0.955 30.573 29.700 -0.137 0.000 1.187 18 E HN 0.477 nan 8.360 nan 0.000 0.419 19 Y N 2.277 122.544 120.300 -0.054 0.000 2.488 19 Y HA 0.575 5.124 4.550 -0.001 0.000 0.325 19 Y C 0.381 175.961 175.900 -0.534 0.000 1.204 19 Y CA -0.878 57.084 58.100 -0.231 0.000 1.229 19 Y CB 1.438 39.631 38.460 -0.444 0.000 1.274 19 Y HN 0.444 nan 8.280 nan 0.000 0.493 20 R N 1.656 122.008 120.500 -0.246 0.000 2.808 20 R HA 0.186 4.526 4.340 -0.001 0.000 0.254 20 R C -1.903 174.342 176.300 -0.090 0.000 1.145 20 R CA -0.612 55.280 56.100 -0.347 0.000 1.066 20 R CB 0.797 30.739 30.300 -0.596 0.000 1.268 20 R HN 0.989 nan 8.270 nan 0.000 0.447 21 H N 2.129 121.229 119.070 0.051 0.000 2.502 21 H HA 0.658 5.213 4.556 -0.001 0.000 0.338 21 H C -0.999 174.304 175.328 -0.043 0.000 1.155 21 H CA -0.885 55.181 56.048 0.031 0.000 1.237 21 H CB 1.902 31.673 29.762 0.015 0.000 1.534 21 H HN 0.168 nan 8.280 nan 0.000 0.523 22 V N 3.615 123.590 119.914 0.101 0.000 2.581 22 V HA 0.202 4.321 4.120 -0.001 0.000 0.303 22 V C 0.190 176.245 176.094 -0.064 0.000 1.041 22 V CA -0.928 61.307 62.300 -0.108 0.000 0.907 22 V CB 1.714 33.419 31.823 -0.197 0.000 0.994 22 V HN 0.843 nan 8.190 nan 0.000 0.442 23 M N 5.190 124.738 119.600 -0.086 0.000 2.044 23 M HA 0.535 5.014 4.480 -0.001 0.000 0.333 23 M C -1.739 174.558 176.300 -0.004 0.000 1.004 23 M CA -0.594 54.692 55.300 -0.024 0.000 0.954 23 M CB 0.852 33.503 32.600 0.086 0.000 1.468 23 M HN 0.474 nan 8.290 nan 0.000 0.414 24 L N 8.054 129.287 121.223 0.017 0.000 2.375 24 L HA 0.604 4.943 4.340 -0.001 0.000 0.271 24 L C -1.934 175.028 176.870 0.153 0.000 1.107 24 L CA -1.770 53.101 54.840 0.051 0.000 0.806 24 L CB 0.827 42.909 42.059 0.039 0.000 1.146 24 L HN 0.524 nan 8.230 nan 0.000 0.447 25 P HA 0.067 nan 4.420 nan 0.000 0.271 25 P C -0.166 177.162 177.300 0.047 0.000 1.220 25 P CA -0.233 62.915 63.100 0.081 0.000 0.768 25 P CB 0.491 32.223 31.700 0.053 0.000 0.848 26 K N 1.829 122.210 120.400 -0.031 0.000 2.293 26 K HA -0.171 4.148 4.320 -0.001 0.000 0.204 26 K C 1.054 177.630 176.600 -0.041 0.000 1.045 26 K CA 1.422 57.646 56.287 -0.104 0.000 0.933 26 K CB -0.239 32.115 32.500 -0.244 0.000 0.736 26 K HN 0.509 nan 8.250 nan 0.000 0.463 27 D N 0.558 120.947 120.400 -0.019 0.000 2.218 27 D HA -0.135 4.505 4.640 -0.001 0.000 0.204 27 D C 1.374 177.677 176.300 0.005 0.000 0.976 27 D CA 0.991 54.986 54.000 -0.008 0.000 0.853 27 D CB 0.064 40.864 40.800 -0.000 0.000 0.939 27 D HN 0.161 nan 8.370 nan 0.000 0.481 28 I N 0.532 121.112 120.570 0.016 0.000 3.956 28 I HA 0.100 4.270 4.170 -0.001 0.000 0.333 28 I C 2.025 178.161 176.117 0.031 0.000 1.302 28 I CA -0.203 61.112 61.300 0.025 0.000 1.122 28 I CB -0.017 38.002 38.000 0.032 0.000 1.013 28 I HN -0.184 nan 8.210 nan 0.000 0.405 29 A N 1.238 124.077 122.820 0.032 0.000 1.986 29 A HA -0.253 4.067 4.320 -0.001 0.000 0.220 29 A C 2.265 179.862 177.584 0.021 0.000 1.171 29 A CA 1.986 54.048 52.037 0.041 0.000 0.640 29 A CB -0.588 18.440 19.000 0.046 0.000 0.811 29 A HN 0.577 nan 8.150 nan 0.000 0.451 30 K N -0.088 120.319 120.400 0.012 0.000 2.362 30 K HA 0.046 4.366 4.320 -0.001 0.000 0.200 30 K C 1.303 177.909 176.600 0.010 0.000 1.046 30 K CA 1.258 57.548 56.287 0.006 0.000 0.952 30 K CB -0.429 32.073 32.500 0.003 0.000 0.753 30 K HN 0.467 nan 8.250 nan 0.000 0.466 31 L N 1.650 122.884 121.223 0.018 0.000 2.554 31 L HA 0.089 4.429 4.340 -0.001 0.000 0.226 31 L C 0.355 177.241 176.870 0.027 0.000 1.137 31 L CA -0.242 54.614 54.840 0.026 0.000 0.863 31 L CB 0.169 42.249 42.059 0.036 0.000 0.985 31 L HN -0.056 nan 8.230 nan 0.000 0.451 32 V N 1.622 121.546 119.914 0.017 0.000 2.408 32 V HA 0.181 4.300 4.120 -0.001 0.000 0.267 32 V C -1.927 174.146 176.094 -0.034 0.000 1.047 32 V CA -1.462 60.843 62.300 0.008 0.000 0.937 32 V CB 0.623 32.450 31.823 0.006 0.000 0.999 32 V HN 0.004 nan 8.190 nan 0.000 0.472 33 P HA 0.038 nan 4.420 nan 0.000 0.264 33 P C 0.439 177.621 177.300 -0.197 0.000 1.183 33 P CA 0.165 63.122 63.100 -0.238 0.000 0.763 33 P CB 0.534 31.856 31.700 -0.629 0.000 0.807 34 K N 1.147 121.457 120.400 -0.151 0.000 2.308 34 K HA 0.034 4.354 4.320 -0.001 0.000 0.197 34 K C 1.477 178.023 176.600 -0.090 0.000 1.049 34 K CA 1.177 57.407 56.287 -0.095 0.000 0.991 34 K CB -0.401 32.066 32.500 -0.055 0.000 0.836 34 K HN 0.528 nan 8.250 nan 0.000 0.500 35 T N -1.139 113.358 114.554 -0.095 0.000 3.040 35 T HA 0.054 4.404 4.350 -0.001 0.000 0.250 35 T C 0.628 175.345 174.700 0.029 0.000 1.058 35 T CA -0.266 61.819 62.100 -0.023 0.000 0.988 35 T CB -0.273 68.610 68.868 0.025 0.000 0.993 35 T HN 0.271 nan 8.240 nan 0.000 0.519 36 H N -0.518 118.547 119.070 -0.008 0.000 2.961 36 H HA 0.561 5.116 4.556 -0.001 0.000 0.371 36 H C -1.238 174.069 175.328 -0.034 0.000 1.190 36 H CA -1.273 54.764 56.048 -0.019 0.000 1.138 36 H CB 1.091 30.853 29.762 0.001 0.000 1.816 36 H HN 0.032 nan 8.280 nan 0.000 0.551 37 L N 2.415 123.697 121.223 0.098 0.000 2.452 37 L HA 0.190 4.530 4.340 -0.001 0.000 0.267 37 L C 0.812 177.826 176.870 0.240 0.000 1.188 37 L CA -0.290 54.494 54.840 -0.093 0.000 0.821 37 L CB 0.594 42.521 42.059 -0.221 0.000 1.102 37 L HN 0.491 nan 8.230 nan 0.000 0.470 38 M N 1.295 121.111 119.600 0.360 0.000 2.227 38 M HA 0.225 4.704 4.480 -0.001 0.000 0.316 38 M C 0.237 176.794 176.300 0.429 0.000 1.144 38 M CA -0.076 55.535 55.300 0.517 0.000 1.121 38 M CB 1.583 34.588 32.600 0.675 0.000 1.440 38 M HN 0.718 nan 8.290 nan 0.000 0.473 39 S N -0.655 115.193 115.700 0.247 0.000 2.621 39 S HA 0.265 4.734 4.470 -0.001 0.000 0.302 39 S C 0.590 175.049 174.600 -0.235 0.000 1.093 39 S CA -0.871 57.385 58.200 0.093 0.000 1.017 39 S CB 1.686 64.897 63.200 0.019 0.000 1.077 39 S HN 0.866 nan 8.310 nan 0.000 0.517 40 E N 1.430 121.388 120.200 -0.404 0.000 2.197 40 E HA -0.259 4.091 4.350 -0.001 0.000 0.205 40 E C 1.859 177.885 176.600 -0.957 0.000 1.029 40 E CA 1.895 57.627 56.400 -1.113 0.000 0.828 40 E CB -0.375 29.001 29.700 -0.539 0.000 0.737 40 E HN 0.698 nan 8.360 nan 0.000 0.464 41 S N -0.406 115.034 115.700 -0.434 0.000 2.368 41 S HA -0.204 4.266 4.470 -0.001 0.000 0.225 41 S C 1.702 176.191 174.600 -0.186 0.000 1.030 41 S CA 1.517 59.561 58.200 -0.259 0.000 0.999 41 S CB -0.228 62.893 63.200 -0.132 0.000 0.844 41 S HN 0.384 nan 8.310 nan 0.000 0.459 42 E N 0.954 121.082 120.200 -0.120 0.000 2.007 42 E HA -0.137 4.212 4.350 -0.001 0.000 0.194 42 E C 2.196 178.879 176.600 0.137 0.000 0.999 42 E CA 1.498 57.923 56.400 0.043 0.000 0.811 42 E CB -0.528 29.265 29.700 0.154 0.000 0.762 42 E HN 0.903 nan 8.360 nan 0.000 0.450 43 W N 1.466 122.867 121.300 0.168 0.000 2.392 43 W HA -0.073 4.586 4.660 -0.001 0.000 0.279 43 W C 1.830 178.425 176.519 0.127 0.000 1.225 43 W CA 0.385 57.832 57.345 0.170 0.000 1.233 43 W CB -0.544 29.095 29.460 0.299 0.000 1.122 43 W HN -0.005 nan 8.180 nan 0.000 0.561 44 R N 1.276 121.901 120.500 0.209 0.000 2.189 44 R HA -0.075 4.264 4.340 -0.001 0.000 0.223 44 R C 1.927 178.310 176.300 0.139 0.000 1.092 44 R CA 1.157 57.364 56.100 0.178 0.000 0.989 44 R CB -0.422 29.782 30.300 -0.159 0.000 0.876 44 R HN 0.168 nan 8.270 nan 0.000 0.457 45 N N 0.163 118.924 118.700 0.103 0.000 2.409 45 N HA -0.068 4.672 4.740 -0.001 0.000 0.179 45 N C 1.384 176.956 175.510 0.104 0.000 1.032 45 N CA 0.664 53.764 53.050 0.083 0.000 0.898 45 N CB 0.180 38.700 38.487 0.056 0.000 0.971 45 N HN 0.263 nan 8.380 nan 0.000 0.441 46 L N -0.335 120.976 121.223 0.146 0.000 2.465 46 L HA 0.051 4.390 4.340 -0.001 0.000 0.224 46 L C 1.383 178.317 176.870 0.106 0.000 1.145 46 L CA 0.627 55.539 54.840 0.120 0.000 0.834 46 L CB -0.068 42.072 42.059 0.134 0.000 0.944 46 L HN 0.231 nan 8.230 nan 0.000 0.451 47 G N -0.633 108.246 108.800 0.132 0.000 2.192 47 G HA2 -0.201 3.759 3.960 -0.001 0.000 0.193 47 G HA3 -0.201 3.759 3.960 -0.001 0.000 0.193 47 G C 0.109 175.098 174.900 0.148 0.000 0.999 47 G CA -0.306 44.862 45.100 0.113 0.000 0.659 47 G HN 0.018 nan 8.290 nan 0.000 0.503 48 V N 2.276 122.317 119.914 0.212 0.000 2.439 48 V HA 0.361 4.480 4.120 -0.001 0.000 0.271 48 V C 0.462 176.732 176.094 0.293 0.000 1.040 48 V CA 0.377 62.810 62.300 0.221 0.000 1.002 48 V CB 1.088 33.012 31.823 0.169 0.000 1.000 48 V HN 0.436 nan 8.190 nan 0.000 0.477 49 Q N 6.396 126.335 119.800 0.232 0.000 2.333 49 Q HA 0.671 5.010 4.340 -0.001 0.000 0.265 49 Q C -0.499 175.488 176.000 -0.022 0.000 0.989 49 Q CA -0.548 55.335 55.803 0.134 0.000 0.842 49 Q CB 2.195 30.968 28.738 0.057 0.000 1.262 49 Q HN 0.912 nan 8.270 nan 0.000 0.451 50 Q N -0.329 119.502 119.800 0.052 0.000 2.874 50 Q HA 0.331 4.671 4.340 -0.001 0.000 0.303 50 Q C -1.100 175.030 176.000 0.216 0.000 0.876 50 Q CA -0.899 54.892 55.803 -0.020 0.000 0.765 50 Q CB 0.932 29.482 28.738 -0.313 0.000 1.478 50 Q HN 0.411 nan 8.270 nan 0.000 0.434 51 S N 0.024 115.928 115.700 0.341 0.000 2.563 51 S HA -0.137 4.333 4.470 -0.001 0.000 0.294 51 S C 0.981 175.777 174.600 0.327 0.000 1.279 51 S CA 0.721 59.093 58.200 0.286 0.000 1.069 51 S CB 0.650 63.947 63.200 0.161 0.000 0.828 51 S HN 0.735 nan 8.310 nan 0.000 0.497 52 Q N 3.886 123.808 119.800 0.204 0.000 2.248 52 Q HA -0.136 4.203 4.340 -0.001 0.000 0.208 52 Q C 1.712 177.826 176.000 0.190 0.000 0.984 52 Q CA 1.779 57.706 55.803 0.208 0.000 0.875 52 Q CB -0.771 28.024 28.738 0.095 0.000 0.910 52 Q HN 0.958 nan 8.270 nan 0.000 0.433 53 G N -0.457 108.365 108.800 0.037 0.000 2.776 53 G HA2 -0.110 3.849 3.960 -0.001 0.000 0.209 53 G HA3 -0.110 3.849 3.960 -0.001 0.000 0.209 53 G C -0.545 174.316 174.900 -0.065 0.000 1.145 53 G CA -0.550 44.513 45.100 -0.061 0.000 0.791 53 G HN 0.258 nan 8.290 nan 0.000 0.530 54 W N 0.062 121.443 121.300 0.135 0.000 2.311 54 W HA 0.496 5.155 4.660 -0.001 0.000 0.310 54 W C -0.415 176.320 176.519 0.359 0.000 1.274 54 W CA -0.759 56.648 57.345 0.103 0.000 1.215 54 W CB 1.332 30.655 29.460 -0.228 0.000 1.227 54 W HN -0.258 nan 8.180 nan 0.000 0.523 55 V N 3.603 123.910 119.914 0.656 0.000 2.448 55 V HA 0.095 4.215 4.120 -0.001 0.000 0.295 55 V C -0.026 176.495 176.094 0.711 0.000 1.025 55 V CA -1.126 61.564 62.300 0.650 0.000 0.859 55 V CB 1.226 33.268 31.823 0.365 0.000 0.988 55 V HN 0.491 nan 8.190 nan 0.000 0.431 56 H N 4.959 124.332 119.070 0.504 0.000 3.160 56 H HA 0.086 4.641 4.556 -0.001 0.000 0.257 56 H C 0.322 175.708 175.328 0.095 0.000 1.140 56 H CA -0.153 55.870 56.048 -0.041 0.000 1.492 56 H CB 0.458 30.183 29.762 -0.061 0.000 1.529 56 H HN 0.825 nan 8.280 nan 0.000 0.490 57 Y N 3.838 124.144 120.300 0.009 0.000 2.444 57 Y HA 0.344 4.893 4.550 -0.001 0.000 0.249 57 Y C -0.384 175.449 175.900 -0.111 0.000 1.134 57 Y CA -0.753 57.309 58.100 -0.065 0.000 1.261 57 Y CB 0.479 38.913 38.460 -0.043 0.000 1.143 57 Y HN 0.437 nan 8.280 nan 0.000 0.523 58 M N 0.607 119.710 119.600 -0.828 0.000 2.694 58 M HA 0.393 4.872 4.480 -0.001 0.000 0.276 58 M C -2.333 173.736 176.300 -0.384 0.000 1.167 58 M CA -0.726 54.197 55.300 -0.629 0.000 0.849 58 M CB 1.837 33.953 32.600 -0.806 0.000 1.705 58 M HN -0.099 nan 8.290 nan 0.000 0.504 59 I N 2.597 123.033 120.570 -0.222 0.000 2.353 59 I HA 0.225 4.394 4.170 -0.001 0.000 0.293 59 I C -0.077 176.008 176.117 -0.053 0.000 0.992 59 I CA -0.191 61.056 61.300 -0.090 0.000 1.268 59 I CB 1.031 38.980 38.000 -0.085 0.000 1.387 59 I HN 0.682 nan 8.210 nan 0.000 0.478 60 H N 6.989 125.977 119.070 -0.137 0.000 2.969 60 H HA 0.096 4.652 4.556 -0.001 0.000 0.269 60 H C 0.673 175.940 175.328 -0.101 0.000 1.223 60 H CA -0.432 55.535 56.048 -0.135 0.000 1.400 60 H CB 0.907 30.567 29.762 -0.171 0.000 1.500 60 H HN 0.528 nan 8.280 nan 0.000 0.486 61 E N 4.579 124.640 120.200 -0.231 0.000 2.033 61 E HA -0.157 4.192 4.350 -0.001 0.000 0.199 61 E C -0.651 175.756 176.600 -0.322 0.000 1.011 61 E CA 1.141 57.405 56.400 -0.226 0.000 0.815 61 E CB -1.266 28.348 29.700 -0.143 0.000 0.755 61 E HN 0.682 nan 8.360 nan 0.000 0.451 62 P HA -0.112 nan 4.420 nan 0.000 0.216 62 P C -0.218 176.881 177.300 -0.334 0.000 1.153 62 P CA 1.371 64.242 63.100 -0.380 0.000 0.858 62 P CB 0.124 31.593 31.700 -0.385 0.000 0.789 63 E N -1.649 118.216 120.200 -0.559 0.000 2.914 63 E HA 0.111 4.460 4.350 -0.001 0.000 0.246 63 E C -2.000 174.564 176.600 -0.060 0.000 1.146 63 E CA -1.420 54.913 56.400 -0.111 0.000 0.803 63 E CB 1.079 30.829 29.700 0.085 0.000 1.409 63 E HN 0.211 nan 8.360 nan 0.000 0.392 64 P HA -0.197 nan 4.420 nan 0.000 0.231 64 P C 0.630 177.939 177.300 0.016 0.000 1.158 64 P CA 1.132 64.222 63.100 -0.015 0.000 0.763 64 P CB -0.079 31.613 31.700 -0.013 0.000 0.805 65 H N -1.941 117.119 119.070 -0.017 0.000 2.548 65 H HA 0.282 4.838 4.556 -0.001 0.000 0.265 65 H C 0.799 176.117 175.328 -0.017 0.000 0.969 65 H CA -0.285 55.752 56.048 -0.018 0.000 1.155 65 H CB -0.678 29.077 29.762 -0.012 0.000 1.394 65 H HN 0.050 nan 8.280 nan 0.000 0.570 66 I N 2.918 123.207 120.570 -0.468 0.000 2.307 66 I HA 0.138 4.307 4.170 -0.001 0.000 0.287 66 I C -0.446 175.544 176.117 -0.212 0.000 1.054 66 I CA -0.463 60.614 61.300 -0.371 0.000 1.218 66 I CB 1.044 38.795 38.000 -0.415 0.000 1.398 66 I HN 0.197 nan 8.210 nan 0.000 0.475 67 L N 6.406 127.500 121.223 -0.214 0.000 2.416 67 L HA 0.204 4.543 4.340 -0.001 0.000 0.272 67 L C -0.452 176.226 176.870 -0.320 0.000 1.161 67 L CA -0.556 54.065 54.840 -0.364 0.000 0.845 67 L CB 0.508 42.279 42.059 -0.479 0.000 1.119 67 L HN 0.370 nan 8.230 nan 0.000 0.464 68 L N 4.241 125.230 121.223 -0.389 0.000 2.276 68 L HA 0.463 4.803 4.340 -0.001 0.000 0.286 68 L C -0.337 176.449 176.870 -0.140 0.000 1.024 68 L CA 0.358 55.097 54.840 -0.168 0.000 0.826 68 L CB 0.690 42.619 42.059 -0.216 0.000 1.211 68 L HN 0.234 nan 8.230 nan 0.000 0.422 69 F N 2.994 123.074 119.950 0.216 0.000 2.557 69 F HA 0.845 5.371 4.527 -0.001 0.000 0.336 69 F C 0.366 176.417 175.800 0.420 0.000 1.058 69 F CA -0.703 57.472 58.000 0.291 0.000 0.988 69 F CB 1.583 40.538 39.000 -0.076 0.000 1.275 69 F HN 0.424 nan 8.300 nan 0.000 0.488 70 R N 0.694 121.577 120.500 0.638 0.000 2.709 70 R HA 0.723 5.063 4.340 -0.001 0.000 0.270 70 R C -1.991 174.362 176.300 0.088 0.000 1.038 70 R CA -1.226 54.983 56.100 0.182 0.000 0.872 70 R CB 2.129 32.024 30.300 -0.676 0.000 1.259 70 R HN 0.833 nan 8.270 nan 0.000 0.473 71 R N 0.603 120.977 120.500 -0.209 0.000 2.707 71 R HA 0.567 4.906 4.340 -0.001 0.000 0.272 71 R C -2.894 173.356 176.300 -0.084 0.000 1.011 71 R CA -2.153 53.784 56.100 -0.272 0.000 0.893 71 R CB 2.404 32.245 30.300 -0.766 0.000 1.233 71 R HN 0.458 nan 8.270 nan 0.000 0.464 72 P HA -0.047 nan 4.420 nan 0.000 0.264 72 P C -0.686 176.508 177.300 -0.177 0.000 1.193 72 P CA -0.329 62.733 63.100 -0.064 0.000 0.763 72 P CB 0.658 32.318 31.700 -0.066 0.000 0.810 73 L N 7.595 128.678 121.223 -0.233 0.000 2.315 73 L HA 0.368 4.707 4.340 -0.001 0.000 0.283 73 L C -2.064 174.707 176.870 -0.165 0.000 1.089 73 L CA -2.084 52.645 54.840 -0.186 0.000 0.833 73 L CB -0.236 41.719 42.059 -0.172 0.000 1.170 73 L HN 0.271 nan 8.230 nan 0.000 0.442 74 P HA 0.171 nan 4.420 nan 0.000 0.269 74 P C -1.204 176.042 177.300 -0.090 0.000 1.215 74 P CA -0.257 62.779 63.100 -0.105 0.000 0.780 74 P CB 0.320 31.966 31.700 -0.090 0.000 0.898 75 K N 0.480 120.833 120.400 -0.079 0.000 6.806 75 K HA -0.113 4.206 4.320 -0.001 0.000 0.764 75 K C -0.274 176.283 176.600 -0.071 0.000 2.469 75 K CA 0.568 56.816 56.287 -0.065 0.000 1.793 75 K CB -0.868 31.601 32.500 -0.052 0.000 2.301 75 K HN 0.857 nan 8.250 nan 0.000 0.246 76 K N 0.000 120.361 120.400 -0.064 0.000 2.780 76 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 76 K CA 0.000 56.249 56.287 -0.064 0.000 0.838 76 K CB 0.000 32.447 32.500 -0.087 0.000 1.064 76 K HN 0.000 nan 8.250 nan 0.000 0.543