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 3cce_1_S DATA FIRST_RESID 1 DATA SEQUENCE SWDVIKHPHV TEKAMNDMDF QNKLQFAVDD RASKGEVADA VEEQYDVTVE DATA SEQUENCE QVNTQNTMDG EKKAVVRLSE DDDAQEVASR I 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.622 174.600 0.036 0.000 1.055 1 S CA 0.000 58.191 58.200 -0.015 0.000 1.107 1 S CB 0.000 63.158 63.200 -0.071 0.000 0.593 2 W N 3.476 124.777 121.300 0.001 0.000 2.261 2 W HA 0.600 5.260 4.660 0.000 0.000 0.323 2 W C -0.787 175.732 176.519 0.000 0.000 1.243 2 W CA -0.363 56.984 57.345 0.004 0.000 1.210 2 W CB 0.138 29.602 29.460 0.006 0.000 1.149 2 W HN 0.417 nan 8.180 nan 0.000 0.562 3 D N 1.740 122.317 120.400 0.295 0.000 2.225 3 D HA 0.155 4.795 4.640 0.000 0.000 0.249 3 D C 1.163 177.667 176.300 0.340 0.000 1.052 3 D CA -0.509 53.593 54.000 0.170 0.000 0.909 3 D CB 2.834 43.703 40.800 0.115 0.000 1.186 3 D HN 0.121 nan 8.370 nan 0.000 0.431 4 V N 1.570 121.598 119.914 0.189 0.000 2.255 4 V HA -0.090 4.030 4.120 0.000 0.000 0.243 4 V C 1.240 177.423 176.094 0.149 0.000 1.038 4 V CA 0.945 63.389 62.300 0.240 0.000 1.008 4 V CB -0.143 31.738 31.823 0.096 0.000 0.645 4 V HN 0.479 nan 8.190 nan 0.000 0.449 5 I N 0.654 121.265 120.570 0.068 0.000 2.337 5 I HA 0.125 4.295 4.170 0.000 0.000 0.291 5 I C 1.153 177.350 176.117 0.134 0.000 1.046 5 I CA 0.157 61.490 61.300 0.054 0.000 1.324 5 I CB 1.056 39.039 38.000 -0.028 0.000 1.409 5 I HN 0.141 nan 8.210 nan 0.000 0.494 6 K N 4.619 125.117 120.400 0.164 0.000 2.044 6 K HA 0.068 4.388 4.320 0.000 0.000 0.204 6 K C -0.185 176.622 176.600 0.346 0.000 1.045 6 K CA 0.874 57.301 56.287 0.232 0.000 0.951 6 K CB 0.164 32.817 32.500 0.256 0.000 0.738 6 K HN 0.813 nan 8.250 nan 0.000 0.443 7 H N -3.347 115.852 119.070 0.216 0.000 2.951 7 H HA 0.267 4.823 4.556 0.000 0.000 0.292 7 H C -3.243 172.255 175.328 0.283 0.000 1.412 7 H CA -1.940 54.246 56.048 0.230 0.000 1.206 7 H CB 0.791 30.634 29.762 0.135 0.000 1.862 7 H HN -0.252 nan 8.280 nan 0.000 0.502 8 P HA 0.066 nan 4.420 nan 0.000 0.276 8 P C -0.761 176.479 177.300 -0.101 0.000 1.235 8 P CA 0.009 63.044 63.100 -0.108 0.000 0.772 8 P CB 0.335 31.957 31.700 -0.130 0.000 0.871 9 H N 3.631 122.538 119.070 -0.273 0.000 2.761 9 H HA 0.276 4.832 4.556 0.000 0.000 0.284 9 H C -0.948 174.293 175.328 -0.144 0.000 1.105 9 H CA -0.283 55.666 56.048 -0.164 0.000 1.352 9 H CB 0.503 30.175 29.762 -0.151 0.000 1.423 9 H HN 0.118 nan 8.280 nan 0.000 0.464 10 V N 6.854 126.599 119.914 -0.281 0.000 2.313 10 V HA 0.405 4.525 4.120 0.000 0.000 0.278 10 V C -0.513 175.443 176.094 -0.231 0.000 1.017 10 V CA 0.029 62.206 62.300 -0.204 0.000 0.823 10 V CB 1.093 32.835 31.823 -0.135 0.000 1.010 10 V HN 0.957 nan 8.190 nan 0.000 0.443 11 T N 1.516 115.974 114.554 -0.160 0.000 2.841 11 T HA 0.538 4.888 4.350 0.000 0.000 0.296 11 T C 0.663 175.330 174.700 -0.054 0.000 1.166 11 T CA -0.123 61.913 62.100 -0.105 0.000 1.007 11 T CB 1.773 70.603 68.868 -0.064 0.000 1.253 11 T HN 0.456 nan 8.240 nan 0.000 0.511 12 E N 0.906 121.085 120.200 -0.036 0.000 2.065 12 E HA -0.163 4.187 4.350 0.000 0.000 0.201 12 E C 1.902 178.488 176.600 -0.023 0.000 1.016 12 E CA 1.622 58.004 56.400 -0.030 0.000 0.818 12 E CB -0.209 29.484 29.700 -0.011 0.000 0.749 12 E HN 0.729 nan 8.360 nan 0.000 0.453 13 K N 0.394 120.796 120.400 0.005 0.000 2.097 13 K HA -0.096 4.224 4.320 0.000 0.000 0.206 13 K C 2.098 178.697 176.600 -0.002 0.000 1.049 13 K CA 1.203 57.499 56.287 0.015 0.000 0.933 13 K CB -0.167 32.354 32.500 0.035 0.000 0.717 13 K HN 0.193 nan 8.250 nan 0.000 0.442 14 A N 0.644 123.466 122.820 0.003 0.000 1.969 14 A HA -0.114 4.206 4.320 0.000 0.000 0.218 14 A C 1.976 179.509 177.584 -0.086 0.000 1.169 14 A CA 1.125 53.149 52.037 -0.020 0.000 0.635 14 A CB -0.263 18.745 19.000 0.014 0.000 0.810 14 A HN 0.250 nan 8.150 nan 0.000 0.445 15 M N 0.119 119.657 119.600 -0.103 0.000 2.200 15 M HA -0.035 4.445 4.480 0.000 0.000 0.265 15 M C 1.471 177.627 176.300 -0.240 0.000 1.066 15 M CA 0.943 56.148 55.300 -0.158 0.000 1.127 15 M CB -1.613 30.899 32.600 -0.145 0.000 1.379 15 M HN 0.349 nan 8.290 nan 0.000 0.420 16 N N 1.213 119.791 118.700 -0.203 0.000 2.120 16 N HA -0.141 4.599 4.740 0.000 0.000 0.188 16 N C 1.203 176.606 175.510 -0.179 0.000 1.024 16 N CA 1.265 54.152 53.050 -0.271 0.000 0.852 16 N CB -0.397 38.093 38.487 0.005 0.000 1.003 16 N HN 0.294 nan 8.380 nan 0.000 0.424 17 D N 0.218 120.569 120.400 -0.082 0.000 2.219 17 D HA -0.082 4.558 4.640 0.000 0.000 0.205 17 D C 1.897 178.152 176.300 -0.074 0.000 0.970 17 D CA 0.411 54.388 54.000 -0.038 0.000 0.851 17 D CB -0.071 40.712 40.800 -0.028 0.000 0.943 17 D HN 0.278 nan 8.370 nan 0.000 0.488 18 M N 0.243 119.762 119.600 -0.136 0.000 2.098 18 M HA -0.138 4.342 4.480 0.000 0.000 0.262 18 M C 1.027 177.235 176.300 -0.153 0.000 1.072 18 M CA 1.461 56.678 55.300 -0.139 0.000 1.133 18 M CB 0.190 32.694 32.600 -0.160 0.000 1.344 18 M HN -0.179 nan 8.290 nan 0.000 0.414 19 D N 0.219 120.448 120.400 -0.285 0.000 2.077 19 D HA -0.117 4.523 4.640 0.000 0.000 0.197 19 D C 1.846 178.080 176.300 -0.110 0.000 0.983 19 D CA 1.740 55.552 54.000 -0.313 0.000 0.841 19 D CB -0.793 39.590 40.800 -0.696 0.000 0.992 19 D HN 0.458 nan 8.370 nan 0.000 0.450 20 F N 0.449 120.392 119.950 -0.012 0.000 2.234 20 F HA -0.020 4.507 4.527 0.000 0.000 0.299 20 F C 2.125 177.920 175.800 -0.008 0.000 1.087 20 F CA 0.526 58.521 58.000 -0.009 0.000 1.340 20 F CB 0.033 39.028 39.000 -0.008 0.000 1.031 20 F HN -0.102 nan 8.300 nan 0.000 0.500 21 Q N -0.572 119.308 119.800 0.133 0.000 2.149 21 Q HA 0.083 4.423 4.340 0.000 0.000 0.221 21 Q C -0.189 175.833 176.000 0.037 0.000 0.807 21 Q CA -0.194 55.657 55.803 0.080 0.000 1.000 21 Q CB 0.580 29.362 28.738 0.074 0.000 1.157 21 Q HN 0.189 nan 8.270 nan 0.000 0.487 22 N N 1.641 120.350 118.700 0.015 0.000 2.735 22 N HA -0.173 4.567 4.740 0.000 0.000 0.248 22 N C -1.502 174.004 175.510 -0.007 0.000 1.083 22 N CA 0.927 53.976 53.050 -0.001 0.000 0.703 22 N CB -0.540 37.955 38.487 0.013 0.000 1.005 22 N HN 0.170 nan 8.380 nan 0.000 0.550 23 K N 0.208 120.596 120.400 -0.020 0.000 2.221 23 K HA 0.546 4.866 4.320 0.000 0.000 0.258 23 K C -0.250 176.313 176.600 -0.062 0.000 0.944 23 K CA -0.669 55.607 56.287 -0.019 0.000 0.823 23 K CB 1.536 34.031 32.500 -0.008 0.000 1.113 23 K HN 0.064 nan 8.250 nan 0.000 0.431 24 L N 2.729 123.916 121.223 -0.060 0.000 2.317 24 L HA 0.376 4.716 4.340 0.000 0.000 0.281 24 L C -0.255 176.486 176.870 -0.214 0.000 1.024 24 L CA -0.785 53.939 54.840 -0.193 0.000 0.810 24 L CB 1.720 43.653 42.059 -0.210 0.000 1.240 24 L HN 0.486 nan 8.230 nan 0.000 0.427 25 Q N 2.218 121.801 119.800 -0.362 0.000 2.274 25 Q HA 0.627 4.967 4.340 0.000 0.000 0.260 25 Q C -1.571 174.148 176.000 -0.468 0.000 0.974 25 Q CA -0.450 55.210 55.803 -0.238 0.000 0.876 25 Q CB 2.442 31.121 28.738 -0.097 0.000 1.297 25 Q HN 0.342 nan 8.270 nan 0.000 0.446 26 F N -0.024 119.904 119.950 -0.037 0.000 2.599 26 F HA 0.598 5.125 4.527 0.000 0.000 0.311 26 F C -0.374 175.365 175.800 -0.103 0.000 1.076 26 F CA -1.086 56.881 58.000 -0.055 0.000 0.937 26 F CB 1.667 40.650 39.000 -0.028 0.000 1.282 26 F HN 0.500 nan 8.300 nan 0.000 0.460 27 A N 2.389 125.216 122.820 0.011 0.000 2.294 27 A HA 0.680 5.000 4.320 0.000 0.000 0.316 27 A C -0.526 177.062 177.584 0.006 0.000 1.359 27 A CA -0.503 51.477 52.037 -0.095 0.000 0.956 27 A CB -0.158 18.608 19.000 -0.390 0.000 1.155 27 A HN 0.748 nan 8.150 nan 0.000 0.544 28 V N 0.129 120.067 119.914 0.039 0.000 3.193 28 V HA 0.524 4.644 4.120 0.000 0.000 0.320 28 V C 0.164 176.276 176.094 0.030 0.000 1.112 28 V CA -1.129 61.204 62.300 0.054 0.000 1.026 28 V CB 1.366 33.218 31.823 0.050 0.000 1.128 28 V HN 0.725 nan 8.190 nan 0.000 0.452 29 D N 1.751 122.178 120.400 0.045 0.000 2.390 29 D HA -0.001 4.639 4.640 0.000 0.000 0.249 29 D C 0.757 176.962 176.300 -0.157 0.000 1.144 29 D CA 0.318 54.276 54.000 -0.070 0.000 0.880 29 D CB 1.336 42.090 40.800 -0.076 0.000 1.182 29 D HN 0.886 nan 8.370 nan 0.000 0.451 30 D N 3.473 123.755 120.400 -0.196 0.000 2.403 30 D HA -0.172 4.468 4.640 0.000 0.000 0.227 30 D C 0.887 177.058 176.300 -0.215 0.000 0.995 30 D CA 0.497 54.396 54.000 -0.168 0.000 0.928 30 D CB 0.047 40.769 40.800 -0.131 0.000 0.887 30 D HN 0.430 nan 8.370 nan 0.000 0.529 31 R N 0.091 120.349 120.500 -0.403 0.000 2.334 31 R HA 0.319 4.659 4.340 0.000 0.000 0.212 31 R C 0.798 177.056 176.300 -0.070 0.000 0.897 31 R CA 0.010 55.899 56.100 -0.351 0.000 1.056 31 R CB 0.602 30.483 30.300 -0.699 0.000 1.046 31 R HN 0.060 nan 8.270 nan 0.000 0.513 32 A N 1.887 124.706 122.820 -0.002 0.000 2.366 32 A HA 0.321 4.641 4.320 0.000 0.000 0.272 32 A C 0.486 178.132 177.584 0.103 0.000 1.135 32 A CA -0.395 51.772 52.037 0.216 0.000 0.804 32 A CB 0.506 19.659 19.000 0.254 0.000 1.064 32 A HN 0.279 nan 8.150 nan 0.000 0.499 33 S N 2.237 118.002 115.700 0.107 0.000 2.669 33 S HA 0.319 4.789 4.470 0.000 0.000 0.270 33 S C 0.858 175.485 174.600 0.045 0.000 1.225 33 S CA -0.369 57.867 58.200 0.060 0.000 0.991 33 S CB 0.934 64.166 63.200 0.055 0.000 0.987 33 S HN 0.655 nan 8.310 nan 0.000 0.552 34 K N 0.797 121.215 120.400 0.030 0.000 2.074 34 K HA -0.092 4.228 4.320 0.000 0.000 0.209 34 K C 2.245 178.858 176.600 0.021 0.000 1.048 34 K CA 1.579 57.880 56.287 0.023 0.000 0.926 34 K CB -1.010 31.501 32.500 0.019 0.000 0.713 34 K HN 0.819 nan 8.250 nan 0.000 0.444 35 G N 1.334 110.146 108.800 0.021 0.000 2.418 35 G HA2 -0.259 3.701 3.960 0.000 0.000 0.217 35 G HA3 -0.259 3.701 3.960 0.000 0.000 0.217 35 G C 1.140 176.048 174.900 0.012 0.000 1.158 35 G CA 0.715 45.824 45.100 0.015 0.000 0.771 35 G HN 0.351 nan 8.290 nan 0.000 0.545 36 E N -0.061 120.153 120.200 0.023 0.000 2.208 36 E HA -0.030 4.320 4.350 0.000 0.000 0.193 36 E C 2.617 179.223 176.600 0.010 0.000 0.988 36 E CA 0.569 56.981 56.400 0.020 0.000 0.828 36 E CB 0.032 29.766 29.700 0.057 0.000 0.763 36 E HN 0.346 nan 8.360 nan 0.000 0.478 37 V N 1.251 121.173 119.914 0.013 0.000 2.548 37 V HA -0.177 3.943 4.120 0.000 0.000 0.249 37 V C 2.289 178.359 176.094 -0.039 0.000 1.055 37 V CA 1.563 63.852 62.300 -0.018 0.000 1.065 37 V CB -0.501 31.320 31.823 -0.004 0.000 0.681 37 V HN 0.278 nan 8.190 nan 0.000 0.462 38 A N 0.326 123.139 122.820 -0.012 0.000 1.877 38 A HA -0.232 4.088 4.320 0.000 0.000 0.216 38 A C 1.998 179.576 177.584 -0.011 0.000 1.186 38 A CA 2.079 54.113 52.037 -0.005 0.000 0.620 38 A CB -0.616 18.388 19.000 0.006 0.000 0.822 38 A HN 0.518 nan 8.150 nan 0.000 0.443 39 D N 0.162 120.553 120.400 -0.015 0.000 2.078 39 D HA -0.060 4.580 4.640 0.000 0.000 0.193 39 D C 2.276 178.556 176.300 -0.034 0.000 0.990 39 D CA 1.743 55.731 54.000 -0.021 0.000 0.827 39 D CB -0.741 40.044 40.800 -0.025 0.000 0.975 39 D HN 0.391 nan 8.370 nan 0.000 0.451 40 A N 0.700 123.490 122.820 -0.050 0.000 1.986 40 A HA -0.182 4.138 4.320 0.000 0.000 0.220 40 A C 2.517 180.056 177.584 -0.074 0.000 1.171 40 A CA 1.492 53.486 52.037 -0.072 0.000 0.640 40 A CB -0.756 18.199 19.000 -0.075 0.000 0.811 40 A HN 0.172 nan 8.150 nan 0.000 0.451 41 V N -0.218 119.659 119.914 -0.061 0.000 2.379 41 V HA -0.215 3.905 4.120 0.000 0.000 0.245 41 V C 2.355 178.528 176.094 0.130 0.000 1.044 41 V CA 2.068 64.384 62.300 0.026 0.000 1.036 41 V CB -0.745 31.038 31.823 -0.067 0.000 0.664 41 V HN 0.638 nan 8.190 nan 0.000 0.453 42 E N 0.016 120.249 120.200 0.054 0.000 2.110 42 E HA -0.241 4.109 4.350 0.000 0.000 0.193 42 E C 2.110 178.727 176.600 0.027 0.000 0.988 42 E CA 1.422 57.855 56.400 0.055 0.000 0.804 42 E CB -0.080 29.636 29.700 0.026 0.000 0.745 42 E HN 0.696 nan 8.360 nan 0.000 0.458 43 E N 0.126 120.316 120.200 -0.016 0.000 2.299 43 E HA -0.079 4.271 4.350 0.000 0.000 0.193 43 E C 2.039 178.572 176.600 -0.111 0.000 0.998 43 E CA 0.314 56.683 56.400 -0.052 0.000 0.851 43 E CB 0.227 29.891 29.700 -0.060 0.000 0.795 43 E HN 0.063 nan 8.360 nan 0.000 0.492 44 Q N -0.759 118.927 119.800 -0.189 0.000 2.250 44 Q HA -0.000 4.340 4.340 0.000 0.000 0.200 44 Q C 0.743 176.375 176.000 -0.612 0.000 0.941 44 Q CA 1.050 56.578 55.803 -0.458 0.000 0.872 44 Q CB 0.446 28.761 28.738 -0.705 0.000 0.965 44 Q HN 0.446 nan 8.270 nan 0.000 0.480 45 Y N -0.719 119.588 120.300 0.011 0.000 2.453 45 Y HA 0.168 4.718 4.550 0.000 0.000 0.247 45 Y C -0.245 175.670 175.900 0.025 0.000 1.124 45 Y CA -0.425 57.696 58.100 0.035 0.000 1.243 45 Y CB 0.745 39.248 38.460 0.071 0.000 1.213 45 Y HN 0.038 nan 8.280 nan 0.000 0.523 46 D N 1.125 121.591 120.400 0.109 0.000 3.133 46 D HA -0.104 4.536 4.640 0.000 0.000 0.239 46 D C -0.861 175.493 176.300 0.089 0.000 1.136 46 D CA 0.878 54.921 54.000 0.071 0.000 0.898 46 D CB -0.655 40.172 40.800 0.046 0.000 0.959 46 D HN 0.184 nan 8.370 nan 0.000 0.415 47 V N -1.646 118.323 119.914 0.092 0.000 3.112 47 V HA 0.851 4.971 4.120 0.000 0.000 0.310 47 V C 0.159 176.287 176.094 0.057 0.000 1.364 47 V CA -0.580 61.766 62.300 0.077 0.000 1.058 47 V CB 2.313 34.193 31.823 0.095 0.000 1.079 47 V HN 0.138 nan 8.190 nan 0.000 0.463 48 T N 1.107 115.689 114.554 0.046 0.000 2.791 48 T HA 0.616 4.966 4.350 0.000 0.000 0.288 48 T C -0.446 174.275 174.700 0.036 0.000 0.999 48 T CA -0.275 61.846 62.100 0.035 0.000 0.952 48 T CB 1.175 70.059 68.868 0.027 0.000 0.938 48 T HN 0.690 nan 8.240 nan 0.000 0.444 49 V N 4.203 124.138 119.914 0.035 0.000 2.498 49 V HA 0.200 4.320 4.120 0.000 0.000 0.279 49 V C 1.008 177.118 176.094 0.027 0.000 1.048 49 V CA -0.193 62.127 62.300 0.035 0.000 0.967 49 V CB 1.275 33.118 31.823 0.033 0.000 0.988 49 V HN 0.830 nan 8.190 nan 0.000 0.473 50 E N 2.608 122.824 120.200 0.027 0.000 2.110 50 E HA 0.108 4.458 4.350 0.000 0.000 0.193 50 E C 0.537 177.150 176.600 0.021 0.000 0.950 50 E CA 0.472 56.885 56.400 0.022 0.000 0.840 50 E CB 0.511 30.223 29.700 0.021 0.000 0.809 50 E HN 0.745 nan 8.360 nan 0.000 0.465 51 Q N 0.131 119.945 119.800 0.024 0.000 2.389 51 Q HA 0.486 4.826 4.340 0.000 0.000 0.277 51 Q C -1.787 174.230 176.000 0.028 0.000 1.082 51 Q CA -0.517 55.300 55.803 0.022 0.000 0.810 51 Q CB 2.669 31.419 28.738 0.020 0.000 1.374 51 Q HN -0.129 nan 8.270 nan 0.000 0.422 52 V N 3.499 123.428 119.914 0.025 0.000 2.525 52 V HA 0.454 4.574 4.120 0.000 0.000 0.299 52 V C -0.864 175.244 176.094 0.023 0.000 1.034 52 V CA -0.781 61.536 62.300 0.030 0.000 0.863 52 V CB 1.879 33.719 31.823 0.028 0.000 0.999 52 V HN 0.767 nan 8.190 nan 0.000 0.423 53 N N 2.703 121.416 118.700 0.022 0.000 2.372 53 N HA 0.669 5.409 4.740 0.000 0.000 0.291 53 N C -0.390 175.125 175.510 0.008 0.000 1.024 53 N CA -0.311 52.746 53.050 0.012 0.000 0.873 53 N CB 2.810 41.301 38.487 0.008 0.000 1.206 53 N HN 0.791 nan 8.380 nan 0.000 0.486 54 T N -1.108 113.447 114.554 0.002 0.000 2.926 54 T HA 0.538 4.888 4.350 0.000 0.000 0.289 54 T C -0.646 174.044 174.700 -0.017 0.000 1.054 54 T CA -0.781 61.315 62.100 -0.006 0.000 1.015 54 T CB 2.656 71.523 68.868 -0.001 0.000 1.167 54 T HN 0.534 nan 8.240 nan 0.000 0.526 55 Q N 0.442 120.226 119.800 -0.027 0.000 2.438 55 Q HA 0.270 4.610 4.340 0.000 0.000 0.272 55 Q C -1.941 174.036 176.000 -0.038 0.000 0.994 55 Q CA -0.757 55.026 55.803 -0.033 0.000 0.887 55 Q CB 1.731 30.443 28.738 -0.043 0.000 1.432 55 Q HN 0.708 nan 8.270 nan 0.000 0.392 56 N N 2.491 121.172 118.700 -0.032 0.000 2.462 56 N HA 0.233 4.973 4.740 0.000 0.000 0.242 56 N C -0.917 174.575 175.510 -0.030 0.000 1.010 56 N CA 0.089 53.120 53.050 -0.032 0.000 0.939 56 N CB 1.610 40.079 38.487 -0.029 0.000 1.127 56 N HN 0.541 nan 8.380 nan 0.000 0.509 57 T N 2.021 116.555 114.554 -0.033 0.000 2.813 57 T HA 0.112 4.462 4.350 0.000 0.000 0.297 57 T C 1.771 176.464 174.700 -0.012 0.000 1.036 57 T CA -0.216 61.868 62.100 -0.026 0.000 1.044 57 T CB 0.698 69.548 68.868 -0.031 0.000 0.993 57 T HN 0.242 nan 8.240 nan 0.000 0.535 58 M N 1.737 121.334 119.600 -0.005 0.000 2.696 58 M HA 0.079 4.559 4.480 0.000 0.000 0.220 58 M C 0.124 176.429 176.300 0.009 0.000 1.133 58 M CA 0.466 55.767 55.300 0.001 0.000 1.016 58 M CB -1.004 31.598 32.600 0.003 0.000 1.740 58 M HN 0.440 nan 8.290 nan 0.000 0.502 59 D N -0.757 119.651 120.400 0.013 0.000 2.433 59 D HA 0.306 4.946 4.640 0.000 0.000 0.211 59 D C 1.612 177.922 176.300 0.017 0.000 1.114 59 D CA 0.714 54.729 54.000 0.024 0.000 0.837 59 D CB 0.687 41.516 40.800 0.047 0.000 0.984 59 D HN 0.447 nan 8.370 nan 0.000 0.505 60 G N 0.886 109.688 108.800 0.003 0.000 2.253 60 G HA2 -0.288 3.672 3.960 0.000 0.000 0.251 60 G HA3 -0.288 3.672 3.960 0.000 0.000 0.251 60 G C 0.319 175.211 174.900 -0.014 0.000 0.998 60 G CA 0.126 45.222 45.100 -0.007 0.000 0.621 60 G HN 0.401 nan 8.290 nan 0.000 0.524 61 E N 0.248 120.448 120.200 -0.001 0.000 2.280 61 E HA 0.557 4.907 4.350 0.000 0.000 0.261 61 E C -0.007 176.580 176.600 -0.022 0.000 1.088 61 E CA -0.707 55.691 56.400 -0.004 0.000 0.915 61 E CB 1.188 30.908 29.700 0.033 0.000 1.141 61 E HN 0.235 nan 8.360 nan 0.000 0.433 62 K N 1.635 122.018 120.400 -0.029 0.000 2.185 62 K HA 0.180 4.500 4.320 0.000 0.000 0.269 62 K C -0.889 175.687 176.600 -0.040 0.000 0.987 62 K CA -0.489 55.776 56.287 -0.036 0.000 0.865 62 K CB 0.971 33.451 32.500 -0.035 0.000 1.090 62 K HN 0.275 nan 8.250 nan 0.000 0.450 63 K N 2.739 123.099 120.400 -0.067 0.000 2.206 63 K HA 0.462 4.782 4.320 0.000 0.000 0.264 63 K C -1.528 175.043 176.600 -0.049 0.000 0.967 63 K CA -0.593 55.631 56.287 -0.104 0.000 0.844 63 K CB 1.602 33.962 32.500 -0.233 0.000 1.099 63 K HN 0.639 nan 8.250 nan 0.000 0.441 64 A N 3.584 126.409 122.820 0.010 0.000 2.331 64 A HA 0.478 4.798 4.320 0.000 0.000 0.320 64 A C -1.054 176.576 177.584 0.078 0.000 1.138 64 A CA -0.760 51.309 52.037 0.055 0.000 0.790 64 A CB 1.354 20.410 19.000 0.094 0.000 1.206 64 A HN 0.473 nan 8.150 nan 0.000 0.470 65 V N 3.755 123.696 119.914 0.045 0.000 2.294 65 V HA 0.284 4.404 4.120 0.000 0.000 0.272 65 V C -0.234 175.898 176.094 0.063 0.000 1.027 65 V CA -0.453 61.869 62.300 0.037 0.000 0.823 65 V CB 0.785 32.611 31.823 0.006 0.000 1.030 65 V HN 0.581 nan 8.190 nan 0.000 0.457 66 V N 5.451 125.430 119.914 0.109 0.000 2.350 66 V HA 0.434 4.554 4.120 0.000 0.000 0.276 66 V C 0.437 176.574 176.094 0.072 0.000 1.028 66 V CA -0.611 61.755 62.300 0.110 0.000 0.860 66 V CB 1.288 33.224 31.823 0.188 0.000 0.990 66 V HN 0.814 nan 8.190 nan 0.000 0.453 67 R N 4.535 125.064 120.500 0.049 0.000 2.297 67 R HA 0.619 4.959 4.340 0.000 0.000 0.308 67 R C -0.843 175.479 176.300 0.036 0.000 1.029 67 R CA -0.514 55.607 56.100 0.034 0.000 0.929 67 R CB 0.786 31.103 30.300 0.028 0.000 1.046 67 R HN 0.675 nan 8.270 nan 0.000 0.461 68 L N 2.177 123.418 121.223 0.030 0.000 2.387 68 L HA 0.375 4.715 4.340 0.000 0.000 0.266 68 L C 0.704 177.589 176.870 0.026 0.000 1.059 68 L CA -0.795 54.063 54.840 0.031 0.000 0.801 68 L CB 1.609 43.684 42.059 0.027 0.000 1.223 68 L HN 0.739 nan 8.230 nan 0.000 0.456 69 S N -0.790 114.925 115.700 0.026 0.000 2.608 69 S HA 0.100 4.570 4.470 0.000 0.000 0.261 69 S C 0.707 175.320 174.600 0.020 0.000 1.314 69 S CA -0.572 57.642 58.200 0.022 0.000 0.992 69 S CB 0.814 64.027 63.200 0.021 0.000 0.935 69 S HN 0.671 nan 8.310 nan 0.000 0.564 70 E N 0.574 120.785 120.200 0.018 0.000 2.265 70 E HA -0.154 4.196 4.350 0.000 0.000 0.196 70 E C 1.016 177.627 176.600 0.017 0.000 0.996 70 E CA 1.208 57.618 56.400 0.018 0.000 0.832 70 E CB -0.220 29.490 29.700 0.016 0.000 0.756 70 E HN 0.652 nan 8.360 nan 0.000 0.491 71 D N 1.227 121.637 120.400 0.018 0.000 2.178 71 D HA -0.066 4.574 4.640 0.000 0.000 0.202 71 D C 0.322 176.634 176.300 0.020 0.000 0.974 71 D CA 0.911 54.922 54.000 0.018 0.000 0.841 71 D CB -0.043 40.768 40.800 0.018 0.000 0.953 71 D HN 0.182 nan 8.370 nan 0.000 0.478 72 D N 1.043 121.456 120.400 0.022 0.000 2.193 72 D HA 0.191 4.831 4.640 0.000 0.000 0.249 72 D C -0.575 175.735 176.300 0.016 0.000 1.034 72 D CA -0.295 53.719 54.000 0.023 0.000 0.902 72 D CB 1.856 42.675 40.800 0.030 0.000 1.182 72 D HN -0.148 nan 8.370 nan 0.000 0.436 73 D N 0.229 120.636 120.400 0.012 0.000 2.427 73 D HA 0.359 4.999 4.640 0.000 0.000 0.226 73 D C 0.805 177.099 176.300 -0.010 0.000 1.076 73 D CA -0.662 53.340 54.000 0.003 0.000 0.849 73 D CB 1.406 42.208 40.800 0.003 0.000 1.052 73 D HN 0.316 nan 8.370 nan 0.000 0.515 74 A N 3.857 126.665 122.820 -0.020 0.000 1.903 74 A HA -0.308 4.012 4.320 0.000 0.000 0.219 74 A C 1.854 179.401 177.584 -0.062 0.000 1.191 74 A CA 1.802 53.812 52.037 -0.046 0.000 0.638 74 A CB -0.576 18.392 19.000 -0.054 0.000 0.823 74 A HN 0.749 nan 8.150 nan 0.000 0.451 75 Q N -0.713 119.053 119.800 -0.057 0.000 2.096 75 Q HA -0.234 4.106 4.340 0.000 0.000 0.204 75 Q C 2.038 178.012 176.000 -0.043 0.000 0.982 75 Q CA 1.742 57.508 55.803 -0.062 0.000 0.850 75 Q CB -0.271 28.434 28.738 -0.055 0.000 0.901 75 Q HN 0.795 nan 8.270 nan 0.000 0.422 76 E N 0.138 120.323 120.200 -0.025 0.000 2.072 76 E HA -0.143 4.207 4.350 0.000 0.000 0.191 76 E C 2.133 178.732 176.600 -0.002 0.000 0.985 76 E CA 1.267 57.662 56.400 -0.008 0.000 0.801 76 E CB 0.078 29.780 29.700 0.003 0.000 0.750 76 E HN 0.139 nan 8.360 nan 0.000 0.452 77 V N 1.311 121.220 119.914 -0.008 0.000 2.407 77 V HA -0.269 3.851 4.120 0.000 0.000 0.248 77 V C 2.284 178.362 176.094 -0.027 0.000 1.055 77 V CA 1.843 64.143 62.300 0.000 0.000 1.049 77 V CB -0.706 31.100 31.823 -0.029 0.000 0.662 77 V HN 0.304 nan 8.190 nan 0.000 0.455 78 A N 0.839 123.618 122.820 -0.069 0.000 1.929 78 A HA -0.161 4.159 4.320 0.000 0.000 0.216 78 A C 2.551 180.113 177.584 -0.036 0.000 1.176 78 A CA 1.899 53.886 52.037 -0.084 0.000 0.628 78 A CB -0.730 18.198 19.000 -0.120 0.000 0.816 78 A HN 0.671 nan 8.150 nan 0.000 0.444 79 S N 1.091 116.776 115.700 -0.025 0.000 2.399 79 S HA -0.246 4.224 4.470 0.000 0.000 0.231 79 S C 1.967 176.573 174.600 0.011 0.000 1.022 79 S CA 1.312 59.506 58.200 -0.011 0.000 0.983 79 S CB -0.573 62.620 63.200 -0.011 0.000 0.803 79 S HN 0.782 nan 8.310 nan 0.000 0.480 80 R N 1.186 121.704 120.500 0.029 0.000 2.193 80 R HA 0.220 4.560 4.340 0.000 0.000 0.213 80 R C 0.813 177.154 176.300 0.067 0.000 1.055 80 R CA 0.636 56.765 56.100 0.049 0.000 0.995 80 R CB -0.861 29.477 30.300 0.063 0.000 0.893 80 R HN 0.627 nan 8.270 nan 0.000 0.459 81 I N 0.000 120.619 120.570 0.081 0.000 0.000 81 I HA 0.000 4.170 4.170 0.000 0.000 0.000 81 I CA 0.000 61.365 61.300 0.108 0.000 0.000 81 I CB 0.000 38.132 38.000 0.220 0.000 0.000 81 I HN 0.000 nan 8.210 nan 0.000 0.000