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 2vqg_1_G DATA FIRST_RESID 13 DATA SEQUENCE LSPQYNWVAc GILEGGLKAA GVLEEGQYNR ELAEAIAAKG EGFWTTQFPQ DATA SEQUENCE IGDWNEDQAA ALADRAQTcG LVKADTY 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 13 L HA 0.000 nan 4.340 nan 0.000 0.000 13 L C 0.000 176.912 176.870 0.070 0.000 0.000 13 L CA 0.000 54.868 54.840 0.047 0.000 0.000 13 L CB 0.000 42.087 42.059 0.046 0.000 0.000 14 S N 3.862 119.637 115.700 0.126 0.000 2.475 14 S HA 0.574 5.044 4.470 0.000 0.000 0.281 14 S C -1.439 173.233 174.600 0.119 0.000 1.198 14 S CA -1.110 57.176 58.200 0.144 0.000 1.063 14 S CB 1.011 64.362 63.200 0.251 0.000 0.972 14 S HN 0.544 nan 8.310 nan 0.000 0.486 15 P HA -0.120 nan 4.420 nan 0.000 0.228 15 P C 0.903 178.140 177.300 -0.106 0.000 1.151 15 P CA 0.736 63.816 63.100 -0.033 0.000 0.770 15 P CB 0.135 31.803 31.700 -0.053 0.000 0.786 16 Q N -1.308 118.396 119.800 -0.160 0.000 2.508 16 Q HA -0.120 4.220 4.340 0.000 0.000 0.214 16 Q C 0.452 176.089 176.000 -0.605 0.000 0.979 16 Q CA 1.050 56.609 55.803 -0.406 0.000 0.911 16 Q CB -0.313 28.105 28.738 -0.532 0.000 0.969 16 Q HN 0.391 nan 8.270 nan 0.000 0.504 17 Y N -0.969 119.308 120.300 -0.037 0.000 2.707 17 Y HA 0.155 4.705 4.550 0.000 0.000 0.249 17 Y C -0.047 175.845 175.900 -0.013 0.000 1.166 17 Y CA -1.105 56.982 58.100 -0.021 0.000 1.184 17 Y CB 0.112 38.568 38.460 -0.007 0.000 1.240 17 Y HN 0.157 nan 8.280 nan 0.000 0.547 18 N N -0.048 118.675 118.700 0.039 0.000 2.317 18 N HA -0.106 4.634 4.740 0.000 0.000 0.245 18 N C 1.220 176.725 175.510 -0.007 0.000 1.294 18 N CA -0.304 52.747 53.050 0.003 0.000 0.924 18 N CB 0.100 38.516 38.487 -0.118 0.000 1.186 18 N HN 0.372 nan 8.380 nan 0.000 0.495 19 W N -0.751 120.565 121.300 0.027 0.000 2.374 19 W HA -0.091 4.569 4.660 0.000 0.000 0.288 19 W C 0.666 177.191 176.519 0.010 0.000 1.218 19 W CA 0.524 57.880 57.345 0.020 0.000 1.245 19 W CB -1.275 28.194 29.460 0.014 0.000 1.126 19 W HN 0.203 nan 8.180 nan 0.000 0.545 20 V N 2.675 122.060 119.914 -0.882 0.000 2.244 20 V HA -0.268 3.852 4.120 0.000 0.000 0.244 20 V C 3.127 179.029 176.094 -0.321 0.000 1.042 20 V CA 2.951 64.751 62.300 -0.834 0.000 1.006 20 V CB -1.713 29.490 31.823 -1.033 0.000 0.641 20 V HN 0.238 nan 8.190 nan 0.000 0.446 21 A N -0.655 121.992 122.820 -0.287 0.000 1.892 21 A HA -0.313 4.007 4.320 0.000 0.000 0.218 21 A C 2.337 179.859 177.584 -0.103 0.000 1.188 21 A CA 2.594 54.520 52.037 -0.184 0.000 0.631 21 A CB -1.317 17.560 19.000 -0.206 0.000 0.822 21 A HN 0.620 nan 8.150 nan 0.000 0.447 22 c N -1.188 117.386 118.600 -0.043 0.000 2.435 22 c HA 0.065 4.635 4.570 0.000 0.000 0.279 22 c C 2.960 177.076 174.090 0.044 0.000 1.321 22 c CA 0.381 56.727 56.329 0.029 0.000 1.752 22 c CB -1.654 40.912 42.510 0.094 0.000 1.959 22 c HN 0.731 nan 8.230 nan 0.000 0.500 23 G N 0.691 109.530 108.800 0.064 0.000 2.402 23 G HA2 -0.143 3.817 3.960 0.000 0.000 0.216 23 G HA3 -0.143 3.817 3.960 0.000 0.000 0.216 23 G C 1.451 176.373 174.900 0.037 0.000 1.162 23 G CA 0.718 45.868 45.100 0.083 0.000 0.777 23 G HN 0.534 nan 8.290 nan 0.000 0.539 24 I N 0.111 120.681 120.570 -0.001 0.000 2.252 24 I HA -0.092 4.078 4.170 0.000 0.000 0.245 24 I C 2.547 178.657 176.117 -0.011 0.000 1.102 24 I CA 0.487 61.779 61.300 -0.014 0.000 1.385 24 I CB -0.215 37.757 38.000 -0.045 0.000 1.064 24 I HN 0.169 nan 8.210 nan 0.000 0.414 25 L N 1.155 122.368 121.223 -0.017 0.000 2.046 25 L HA -0.236 4.104 4.340 0.000 0.000 0.208 25 L C 2.465 179.339 176.870 0.007 0.000 1.077 25 L CA 1.992 56.826 54.840 -0.010 0.000 0.747 25 L CB -0.669 41.382 42.059 -0.013 0.000 0.896 25 L HN 0.284 nan 8.230 nan 0.000 0.432 26 E N -0.816 119.395 120.200 0.018 0.000 2.051 26 E HA -0.190 4.160 4.350 0.000 0.000 0.192 26 E C 2.137 178.748 176.600 0.018 0.000 0.991 26 E CA 1.236 57.650 56.400 0.022 0.000 0.799 26 E CB -0.618 29.101 29.700 0.031 0.000 0.748 26 E HN 0.584 nan 8.360 nan 0.000 0.449 27 G N 0.185 108.996 108.800 0.019 0.000 2.469 27 G HA2 -0.291 3.669 3.960 0.000 0.000 0.219 27 G HA3 -0.291 3.669 3.960 0.000 0.000 0.219 27 G C 1.537 176.445 174.900 0.012 0.000 1.150 27 G CA 0.896 46.006 45.100 0.017 0.000 0.763 27 G HN 0.453 nan 8.290 nan 0.000 0.561 28 G N 0.639 109.444 108.800 0.009 0.000 2.402 28 G HA2 -0.080 3.880 3.960 0.000 0.000 0.216 28 G HA3 -0.080 3.880 3.960 0.000 0.000 0.216 28 G C 1.818 176.725 174.900 0.011 0.000 1.162 28 G CA 0.694 45.798 45.100 0.008 0.000 0.777 28 G HN 0.427 nan 8.290 nan 0.000 0.539 29 L N -0.055 121.175 121.223 0.011 0.000 2.093 29 L HA -0.005 4.335 4.340 0.000 0.000 0.208 29 L C 2.933 179.811 176.870 0.013 0.000 1.085 29 L CA 1.052 55.900 54.840 0.013 0.000 0.755 29 L CB -0.278 41.789 42.059 0.013 0.000 0.904 29 L HN 0.155 nan 8.230 nan 0.000 0.435 30 K N 0.291 120.698 120.400 0.012 0.000 2.057 30 K HA -0.142 4.178 4.320 0.000 0.000 0.207 30 K C 2.265 178.872 176.600 0.013 0.000 1.049 30 K CA 1.392 57.686 56.287 0.012 0.000 0.931 30 K CB -0.295 32.212 32.500 0.011 0.000 0.714 30 K HN 0.272 nan 8.250 nan 0.000 0.440 31 A N 1.469 124.297 122.820 0.013 0.000 1.933 31 A HA -0.108 4.212 4.320 0.000 0.000 0.218 31 A C 2.249 179.843 177.584 0.016 0.000 1.175 31 A CA 1.844 53.889 52.037 0.014 0.000 0.628 31 A CB -0.523 18.485 19.000 0.013 0.000 0.814 31 A HN 0.342 nan 8.150 nan 0.000 0.444 32 A N -1.754 121.076 122.820 0.018 0.000 2.238 32 A HA 0.403 4.723 4.320 0.000 0.000 0.208 32 A C 1.779 179.375 177.584 0.021 0.000 1.177 32 A CA 1.180 53.230 52.037 0.022 0.000 0.804 32 A CB -0.990 18.025 19.000 0.025 0.000 0.823 32 A HN 1.913 nan 8.150 nan 0.000 0.482 33 G N -1.080 107.731 108.800 0.018 0.000 2.176 33 G HA2 -0.253 3.707 3.960 0.000 0.000 0.252 33 G HA3 -0.253 3.707 3.960 0.000 0.000 0.252 33 G C 0.892 175.802 174.900 0.017 0.000 1.024 33 G CA 1.026 46.136 45.100 0.016 0.000 0.755 33 G HN 1.532 nan 8.290 nan 0.000 0.507 34 V N -3.466 116.458 119.914 0.017 0.000 3.523 34 V HA 0.647 4.767 4.120 0.000 0.000 0.255 34 V C 1.100 177.202 176.094 0.013 0.000 1.226 34 V CA 0.833 63.143 62.300 0.017 0.000 1.092 34 V CB 0.334 32.169 31.823 0.020 0.000 0.817 34 V HN 0.659 nan 8.190 nan 0.000 0.458 35 L N 2.169 123.398 121.223 0.010 0.000 2.276 35 L HA 0.612 4.952 4.340 0.000 0.000 0.286 35 L C -0.246 176.625 176.870 0.001 0.000 1.061 35 L CA 0.122 54.965 54.840 0.005 0.000 0.807 35 L CB 0.786 42.848 42.059 0.006 0.000 1.177 35 L HN 0.386 nan 8.230 nan 0.000 0.429 36 E N 2.232 122.429 120.200 -0.005 0.000 2.320 36 E HA 0.315 4.665 4.350 0.000 0.000 0.264 36 E C -1.199 175.387 176.600 -0.022 0.000 0.923 36 E CA -1.086 55.309 56.400 -0.009 0.000 0.796 36 E CB 1.612 31.309 29.700 -0.005 0.000 1.262 36 E HN 0.463 nan 8.360 nan 0.000 0.428 37 E N 0.063 120.250 120.200 -0.022 0.000 2.452 37 E HA 0.132 4.482 4.350 0.000 0.000 0.261 37 E C 0.456 177.024 176.600 -0.054 0.000 0.987 37 E CA 1.354 57.733 56.400 -0.034 0.000 0.926 37 E CB 0.326 30.012 29.700 -0.024 0.000 0.934 37 E HN 0.694 nan 8.360 nan 0.000 0.452 38 G N 3.654 112.404 108.800 -0.084 0.000 2.249 38 G HA2 -0.349 3.611 3.960 0.000 0.000 0.273 38 G HA3 -0.349 3.611 3.960 0.000 0.000 0.273 38 G C 0.106 174.891 174.900 -0.192 0.000 1.036 38 G CA 0.609 45.626 45.100 -0.138 0.000 0.824 38 G HN 0.537 nan 8.290 nan 0.000 0.504 39 Q N -1.145 118.556 119.800 -0.164 0.000 2.299 39 Q HA 0.529 4.869 4.340 0.000 0.000 0.246 39 Q C -0.082 175.776 176.000 -0.237 0.000 0.935 39 Q CA -0.595 55.132 55.803 -0.126 0.000 0.887 39 Q CB 0.653 29.361 28.738 -0.050 0.000 1.223 39 Q HN 0.411 nan 8.270 nan 0.000 0.439 40 Y N 1.369 121.649 120.300 -0.033 0.000 2.316 40 Y HA -0.029 4.521 4.550 0.000 0.000 0.324 40 Y C 1.449 177.336 175.900 -0.022 0.000 1.267 40 Y CA -0.233 57.846 58.100 -0.034 0.000 1.311 40 Y CB 0.530 38.956 38.460 -0.057 0.000 1.267 40 Y HN 0.736 nan 8.280 nan 0.000 0.516 41 N N 1.526 120.323 118.700 0.162 0.000 2.037 41 N HA -0.275 4.465 4.740 0.000 0.000 0.196 41 N C 1.931 177.485 175.510 0.073 0.000 1.034 41 N CA 2.001 55.104 53.050 0.087 0.000 0.861 41 N CB -0.128 38.406 38.487 0.078 0.000 1.039 41 N HN 0.755 nan 8.380 nan 0.000 0.427 42 R N 0.610 121.160 120.500 0.082 0.000 2.091 42 R HA -0.086 4.254 4.340 0.000 0.000 0.238 42 R C 2.089 178.416 176.300 0.046 0.000 1.136 42 R CA 1.670 57.799 56.100 0.048 0.000 0.959 42 R CB -0.057 30.259 30.300 0.027 0.000 0.856 42 R HN 0.428 nan 8.270 nan 0.000 0.437 43 E N 0.127 120.368 120.200 0.068 0.000 2.077 43 E HA -0.222 4.128 4.350 0.000 0.000 0.193 43 E C 1.932 178.555 176.600 0.038 0.000 0.989 43 E CA 1.162 57.593 56.400 0.053 0.000 0.800 43 E CB -0.119 29.623 29.700 0.071 0.000 0.746 43 E HN 0.193 nan 8.360 nan 0.000 0.452 44 L N 1.025 122.271 121.223 0.038 0.000 2.027 44 L HA -0.094 4.246 4.340 0.000 0.000 0.206 44 L C 2.221 179.104 176.870 0.021 0.000 1.074 44 L CA 1.994 56.848 54.840 0.025 0.000 0.745 44 L CB -0.699 41.373 42.059 0.020 0.000 0.898 44 L HN 0.030 nan 8.230 nan 0.000 0.433 45 A N -0.702 122.130 122.820 0.021 0.000 1.908 45 A HA -0.247 4.073 4.320 0.000 0.000 0.218 45 A C 2.165 179.758 177.584 0.016 0.000 1.181 45 A CA 1.984 54.028 52.037 0.012 0.000 0.627 45 A CB -0.671 18.335 19.000 0.010 0.000 0.818 45 A HN 0.636 nan 8.150 nan 0.000 0.445 46 E N -0.415 119.797 120.200 0.021 0.000 2.106 46 E HA -0.077 4.273 4.350 0.000 0.000 0.192 46 E C 2.318 178.933 176.600 0.025 0.000 0.984 46 E CA 0.842 57.255 56.400 0.023 0.000 0.806 46 E CB -0.272 29.442 29.700 0.023 0.000 0.750 46 E HN 0.631 nan 8.360 nan 0.000 0.458 47 A N 1.259 124.094 122.820 0.025 0.000 1.898 47 A HA -0.148 4.172 4.320 0.000 0.000 0.216 47 A C 2.166 179.768 177.584 0.029 0.000 1.181 47 A CA 0.954 53.006 52.037 0.025 0.000 0.620 47 A CB -0.511 18.503 19.000 0.023 0.000 0.819 47 A HN 0.115 nan 8.150 nan 0.000 0.442 48 I N -0.241 120.344 120.570 0.026 0.000 2.179 48 I HA -0.272 3.898 4.170 0.000 0.000 0.242 48 I C 2.981 179.121 176.117 0.039 0.000 1.088 48 I CA 1.071 62.387 61.300 0.028 0.000 1.357 48 I CB -0.350 37.659 38.000 0.016 0.000 1.051 48 I HN 0.352 nan 8.210 nan 0.000 0.409 49 A N 0.756 123.596 122.820 0.034 0.000 1.902 49 A HA -0.177 4.143 4.320 0.000 0.000 0.217 49 A C 2.541 180.160 177.584 0.058 0.000 1.181 49 A CA 1.889 53.954 52.037 0.047 0.000 0.623 49 A CB -0.842 18.180 19.000 0.037 0.000 0.818 49 A HN 0.440 nan 8.150 nan 0.000 0.443 50 A N -0.306 122.542 122.820 0.047 0.000 1.902 50 A HA -0.151 4.169 4.320 0.000 0.000 0.217 50 A C 2.081 179.697 177.584 0.054 0.000 1.181 50 A CA 1.700 53.765 52.037 0.047 0.000 0.623 50 A CB -0.351 18.671 19.000 0.036 0.000 0.818 50 A HN 0.416 nan 8.150 nan 0.000 0.443 51 K N -0.706 119.726 120.400 0.054 0.000 2.288 51 K HA -0.057 4.263 4.320 0.000 0.000 0.201 51 K C 1.901 178.549 176.600 0.080 0.000 1.048 51 K CA 0.963 57.286 56.287 0.059 0.000 0.956 51 K CB -0.366 32.164 32.500 0.051 0.000 0.746 51 K HN 0.485 nan 8.250 nan 0.000 0.461 52 G N 1.347 110.203 108.800 0.094 0.000 2.572 52 G HA2 -0.123 3.837 3.960 0.000 0.000 0.216 52 G HA3 -0.123 3.837 3.960 0.000 0.000 0.216 52 G C 0.345 175.334 174.900 0.148 0.000 1.133 52 G CA -0.038 45.142 45.100 0.133 0.000 0.791 52 G HN 0.283 nan 8.290 nan 0.000 0.538 53 E N 0.014 120.284 120.200 0.117 0.000 2.373 53 E HA 0.479 4.829 4.350 0.000 0.000 0.267 53 E C 0.562 177.231 176.600 0.114 0.000 1.032 53 E CA 0.350 56.818 56.400 0.113 0.000 0.889 53 E CB 1.138 30.885 29.700 0.079 0.000 0.984 53 E HN 0.259 nan 8.360 nan 0.000 0.425 54 G N 0.979 109.854 108.800 0.124 0.000 2.435 54 G HA2 -0.008 3.953 3.960 0.000 0.000 0.296 54 G HA3 -0.008 3.953 3.960 0.000 0.000 0.296 54 G C -0.344 174.618 174.900 0.103 0.000 1.240 54 G CA -0.704 44.468 45.100 0.119 0.000 0.872 54 G HN 0.515 nan 8.290 nan 0.000 0.480 55 F N -0.029 119.859 119.950 -0.103 0.000 2.091 55 F HA -0.075 4.452 4.527 0.000 0.000 0.299 55 F C 2.182 177.869 175.800 -0.189 0.000 1.103 55 F CA 2.555 60.398 58.000 -0.262 0.000 1.228 55 F CB -0.074 38.606 39.000 -0.535 0.000 0.984 55 F HN 0.455 nan 8.300 nan 0.000 0.477 56 W N 0.155 121.638 121.300 0.305 0.000 2.453 56 W HA -0.086 4.574 4.660 0.000 0.000 0.289 56 W C 2.835 179.467 176.519 0.189 0.000 1.215 56 W CA 1.461 58.968 57.345 0.269 0.000 1.297 56 W CB -1.094 28.485 29.460 0.198 0.000 1.113 56 W HN 0.074 nan 8.180 nan 0.000 0.551 57 T N -2.740 112.006 114.554 0.320 0.000 2.821 57 T HA -0.196 4.154 4.350 0.000 0.000 0.267 57 T C 1.700 176.472 174.700 0.121 0.000 1.046 57 T CA 1.833 64.069 62.100 0.225 0.000 1.139 57 T CB -1.034 67.948 68.868 0.191 0.000 0.871 57 T HN 0.178 nan 8.240 nan 0.000 0.454 58 T N -0.749 113.821 114.554 0.026 0.000 3.023 58 T HA 0.047 4.397 4.350 0.000 0.000 0.266 58 T C 1.996 176.605 174.700 -0.152 0.000 1.093 58 T CA 0.357 62.421 62.100 -0.061 0.000 1.129 58 T CB -0.215 68.595 68.868 -0.097 0.000 0.899 58 T HN 0.258 nan 8.240 nan 0.000 0.491 59 Q N -0.087 119.578 119.800 -0.225 0.000 2.376 59 Q HA 0.289 4.629 4.340 0.000 0.000 0.206 59 Q C -0.593 175.004 176.000 -0.671 0.000 0.921 59 Q CA 0.449 55.954 55.803 -0.497 0.000 0.911 59 Q CB 0.341 28.636 28.738 -0.737 0.000 1.032 59 Q HN 0.617 nan 8.270 nan 0.000 0.510 60 F N 0.180 120.137 119.950 0.011 0.000 2.659 60 F HA 0.297 4.824 4.527 -0.000 0.000 0.342 60 F C -1.773 174.061 175.800 0.057 0.000 1.168 60 F CA -2.191 55.842 58.000 0.055 0.000 1.003 60 F CB 1.869 40.937 39.000 0.112 0.000 1.267 60 F HN -0.175 nan 8.300 nan 0.000 0.463 61 P HA -0.216 nan 4.420 nan 0.000 0.217 61 P C 1.330 178.722 177.300 0.153 0.000 1.151 61 P CA 1.643 64.816 63.100 0.121 0.000 0.849 61 P CB 0.247 31.993 31.700 0.076 0.000 0.787 62 Q N -1.057 118.848 119.800 0.174 0.000 2.124 62 Q HA -0.124 4.216 4.340 0.000 0.000 0.202 62 Q C 2.120 178.230 176.000 0.184 0.000 0.977 62 Q CA 1.155 57.049 55.803 0.152 0.000 0.850 62 Q CB -0.475 28.332 28.738 0.114 0.000 0.901 62 Q HN 0.323 nan 8.270 nan 0.000 0.429 63 I N -0.349 120.339 120.570 0.196 0.000 2.406 63 I HA -0.106 4.064 4.170 0.000 0.000 0.249 63 I C 2.317 178.596 176.117 0.270 0.000 1.122 63 I CA 0.816 62.235 61.300 0.199 0.000 1.431 63 I CB -0.613 37.488 38.000 0.168 0.000 1.087 63 I HN 0.249 nan 8.210 nan 0.000 0.424 64 G N 0.968 109.902 108.800 0.223 0.000 2.469 64 G HA2 -0.272 3.688 3.960 0.000 0.000 0.219 64 G HA3 -0.272 3.688 3.960 0.000 0.000 0.219 64 G C 1.240 176.245 174.900 0.175 0.000 1.150 64 G CA 1.145 46.354 45.100 0.181 0.000 0.763 64 G HN 0.276 nan 8.290 nan 0.000 0.561 65 D N -0.584 119.920 120.400 0.172 0.000 2.117 65 D HA -0.086 4.554 4.640 0.000 0.000 0.198 65 D C 1.852 178.254 176.300 0.171 0.000 0.982 65 D CA 0.539 54.624 54.000 0.142 0.000 0.828 65 D CB -0.413 40.461 40.800 0.123 0.000 0.967 65 D HN 0.529 nan 8.370 nan 0.000 0.464 66 W N 1.961 123.285 121.300 0.041 0.000 2.335 66 W HA -0.266 4.394 4.660 0.000 0.000 0.311 66 W C 2.185 178.725 176.519 0.036 0.000 1.213 66 W CA 1.944 59.308 57.345 0.031 0.000 1.274 66 W CB -0.400 29.075 29.460 0.024 0.000 1.148 66 W HN -0.064 nan 8.180 nan 0.000 0.498 67 N N 0.394 119.329 118.700 0.390 0.000 2.036 67 N HA -0.256 4.484 4.740 0.000 0.000 0.195 67 N C 1.669 177.192 175.510 0.021 0.000 1.037 67 N CA 2.406 55.593 53.050 0.229 0.000 0.855 67 N CB -0.586 38.059 38.487 0.264 0.000 1.033 67 N HN 0.183 nan 8.380 nan 0.000 0.423 68 E N 0.210 120.433 120.200 0.037 0.000 2.051 68 E HA -0.150 4.200 4.350 0.000 0.000 0.192 68 E C 1.419 177.980 176.600 -0.064 0.000 0.991 68 E CA 1.086 57.485 56.400 -0.002 0.000 0.799 68 E CB -0.454 29.261 29.700 0.024 0.000 0.748 68 E HN 0.529 nan 8.360 nan 0.000 0.449 69 D N 0.904 121.242 120.400 -0.102 0.000 2.097 69 D HA -0.145 4.495 4.640 0.000 0.000 0.195 69 D C 2.028 178.182 176.300 -0.242 0.000 0.989 69 D CA 0.945 54.852 54.000 -0.155 0.000 0.827 69 D CB -0.205 40.490 40.800 -0.174 0.000 0.966 69 D HN 0.127 nan 8.370 nan 0.000 0.456 70 Q N 0.187 119.735 119.800 -0.420 0.000 2.167 70 Q HA 0.007 4.347 4.340 0.000 0.000 0.202 70 Q C 2.174 178.033 176.000 -0.235 0.000 0.970 70 Q CA 0.959 56.487 55.803 -0.458 0.000 0.855 70 Q CB -0.293 27.927 28.738 -0.863 0.000 0.911 70 Q HN 0.254 nan 8.270 nan 0.000 0.438 71 A N 1.231 123.955 122.820 -0.160 0.000 1.902 71 A HA -0.062 4.258 4.320 0.000 0.000 0.217 71 A C 2.357 179.908 177.584 -0.055 0.000 1.181 71 A CA 1.776 53.769 52.037 -0.074 0.000 0.623 71 A CB -0.624 18.357 19.000 -0.032 0.000 0.818 71 A HN 0.355 nan 8.150 nan 0.000 0.443 72 A N -0.089 122.694 122.820 -0.061 0.000 1.902 72 A HA 0.148 4.468 4.320 0.000 0.000 0.217 72 A C 2.507 180.067 177.584 -0.040 0.000 1.181 72 A CA 2.141 54.154 52.037 -0.040 0.000 0.623 72 A CB -1.023 17.954 19.000 -0.038 0.000 0.818 72 A HN 1.057 nan 8.150 nan 0.000 0.443 73 A N -0.709 122.071 122.820 -0.067 0.000 1.902 73 A HA -0.016 4.304 4.320 0.000 0.000 0.217 73 A C 2.115 179.684 177.584 -0.026 0.000 1.181 73 A CA 1.731 53.737 52.037 -0.051 0.000 0.623 73 A CB -0.553 18.397 19.000 -0.083 0.000 0.818 73 A HN 0.643 nan 8.150 nan 0.000 0.443 74 L N -0.323 120.876 121.223 -0.040 0.000 2.093 74 L HA 0.030 4.370 4.340 0.000 0.000 0.208 74 L C 2.632 179.507 176.870 0.008 0.000 1.085 74 L CA 1.984 56.815 54.840 -0.015 0.000 0.755 74 L CB -0.854 41.189 42.059 -0.027 0.000 0.904 74 L HN 0.332 nan 8.230 nan 0.000 0.435 75 A N -0.822 121.999 122.820 0.002 0.000 1.933 75 A HA -0.214 4.106 4.320 0.000 0.000 0.218 75 A C 1.968 179.566 177.584 0.022 0.000 1.175 75 A CA 1.843 53.888 52.037 0.014 0.000 0.628 75 A CB -0.756 18.251 19.000 0.012 0.000 0.814 75 A HN 0.503 nan 8.150 nan 0.000 0.444 76 D N -0.747 119.664 120.400 0.018 0.000 2.117 76 D HA -0.152 4.488 4.640 0.000 0.000 0.197 76 D C 2.065 178.393 176.300 0.046 0.000 0.987 76 D CA 1.350 55.362 54.000 0.020 0.000 0.829 76 D CB -0.346 40.460 40.800 0.009 0.000 0.961 76 D HN 0.540 nan 8.370 nan 0.000 0.460 77 R N 0.709 121.261 120.500 0.087 0.000 2.083 77 R HA -0.151 4.189 4.340 0.000 0.000 0.237 77 R C 2.126 178.525 176.300 0.166 0.000 1.137 77 R CA 1.708 57.926 56.100 0.197 0.000 0.951 77 R CB -0.247 30.147 30.300 0.158 0.000 0.851 77 R HN 0.113 nan 8.270 nan 0.000 0.434 78 A N 0.706 123.579 122.820 0.087 0.000 1.908 78 A HA -0.272 4.048 4.320 0.000 0.000 0.218 78 A C 2.131 179.746 177.584 0.052 0.000 1.181 78 A CA 1.723 53.798 52.037 0.063 0.000 0.627 78 A CB -0.739 18.282 19.000 0.035 0.000 0.818 78 A HN 0.624 nan 8.150 nan 0.000 0.445 79 Q N -0.905 118.916 119.800 0.036 0.000 2.084 79 Q HA -0.168 4.172 4.340 0.000 0.000 0.202 79 Q C 1.918 177.921 176.000 0.004 0.000 0.978 79 Q CA 2.065 57.877 55.803 0.015 0.000 0.844 79 Q CB -0.268 28.476 28.738 0.010 0.000 0.898 79 Q HN 0.617 nan 8.270 nan 0.000 0.426 80 T N -0.501 114.049 114.554 -0.006 0.000 2.915 80 T HA -0.101 4.249 4.350 0.000 0.000 0.269 80 T C 1.536 176.249 174.700 0.021 0.000 1.071 80 T CA 0.900 62.951 62.100 -0.081 0.000 1.132 80 T CB -0.154 68.520 68.868 -0.323 0.000 0.878 80 T HN 0.344 nan 8.240 nan 0.000 0.479 81 c N 1.317 119.988 118.600 0.118 0.000 2.613 81 c HA 0.456 5.026 4.570 0.000 0.000 0.273 81 c C 2.062 176.198 174.090 0.076 0.000 1.304 81 c CA -0.285 56.126 56.329 0.136 0.000 1.702 81 c CB -1.577 41.020 42.510 0.145 0.000 1.792 81 c HN 0.802 nan 8.230 nan 0.000 0.588 82 G N 0.957 109.783 108.800 0.043 0.000 2.198 82 G HA2 -0.262 3.698 3.960 0.000 0.000 0.260 82 G HA3 -0.262 3.698 3.960 0.000 0.000 0.260 82 G C 0.498 175.404 174.900 0.010 0.000 1.025 82 G CA 0.501 45.613 45.100 0.020 0.000 0.769 82 G HN 0.570 nan 8.290 nan 0.000 0.507 83 L N -1.096 120.134 121.223 0.013 0.000 2.513 83 L HA 0.359 4.699 4.340 0.000 0.000 0.222 83 L C 1.245 178.101 176.870 -0.023 0.000 1.096 83 L CA 0.833 55.674 54.840 0.002 0.000 0.857 83 L CB 0.117 42.186 42.059 0.017 0.000 1.026 83 L HN 0.435 nan 8.230 nan 0.000 0.469 84 V N -3.984 115.912 119.914 -0.030 0.000 3.078 84 V HA 0.456 4.576 4.120 0.000 0.000 0.311 84 V C -0.710 175.333 176.094 -0.084 0.000 1.138 84 V CA -1.281 60.980 62.300 -0.065 0.000 1.007 84 V CB 1.952 33.756 31.823 -0.031 0.000 1.045 84 V HN -0.018 nan 8.190 nan 0.000 0.432 85 K N 1.865 122.155 120.400 -0.184 0.000 2.218 85 K HA 0.695 5.015 4.320 0.000 0.000 0.276 85 K C 0.287 176.915 176.600 0.046 0.000 1.022 85 K CA 0.118 56.298 56.287 -0.179 0.000 0.946 85 K CB 1.567 33.723 32.500 -0.574 0.000 1.000 85 K HN 1.110 nan 8.250 nan 0.000 0.468 86 A N 3.840 126.718 122.820 0.095 0.000 2.520 86 A HA -0.005 4.315 4.320 0.000 0.000 0.245 86 A C -0.095 177.649 177.584 0.266 0.000 1.072 86 A CA -0.240 51.881 52.037 0.140 0.000 0.761 86 A CB -0.041 19.008 19.000 0.082 0.000 1.004 86 A HN 0.714 nan 8.150 nan 0.000 0.499 87 D N 1.774 122.289 120.400 0.191 0.000 2.400 87 D HA 0.348 4.988 4.640 0.000 0.000 0.238 87 D C 0.758 177.070 176.300 0.020 0.000 1.157 87 D CA 1.120 55.151 54.000 0.053 0.000 0.889 87 D CB 0.636 41.427 40.800 -0.015 0.000 1.199 87 D HN 0.711 nan 8.370 nan 0.000 0.436 88 T N -2.809 111.707 114.554 -0.064 0.000 2.618 88 T HA 0.489 4.839 4.350 0.000 0.000 0.293 88 T C -0.253 174.557 174.700 0.183 0.000 1.093 88 T CA -0.782 61.340 62.100 0.038 0.000 1.061 88 T CB 1.348 70.243 68.868 0.045 0.000 1.498 88 T HN 0.755 nan 8.240 nan 0.000 0.494 89 Y N 0.000 120.255 120.300 -0.074 0.000 0.000 89 Y HA 0.000 4.550 4.550 0.000 0.000 0.000 89 Y CA 0.000 58.056 58.100 -0.073 0.000 0.000 89 Y CB 0.000 38.397 38.460 -0.105 0.000 0.000 89 Y HN 0.000 nan 8.280 nan 0.000 0.000