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 3i1q_1_T DATA FIRST_RESID 2 DATA SEQUENCE NIKSAKKRAI QSEKARKHNA SRRSMMRTFI KKVYAAIEAG DKAAAQKAFN DATA SEQUENCE EMQPIVDRQA AKGLIHKNKA ARHKANLTAQ INKLA 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 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.511 175.510 0.001 0.000 1.280 2 N CA 0.000 53.051 53.050 0.001 0.000 0.885 2 N CB 0.000 38.488 38.487 0.001 0.000 1.341 3 I N 1.898 122.469 120.570 0.001 0.000 2.389 3 I HA 0.172 4.342 4.170 0.000 0.000 0.295 3 I C 0.257 176.375 176.117 0.001 0.000 1.117 3 I CA 0.318 61.618 61.300 0.001 0.000 1.317 3 I CB 0.077 38.078 38.000 0.000 0.000 1.431 3 I HN 0.255 nan 8.210 nan 0.000 0.521 4 K N 5.347 125.747 120.400 0.001 0.000 2.604 4 K HA 0.035 4.355 4.320 0.000 0.000 0.313 4 K C 0.362 176.962 176.600 0.001 0.000 1.206 4 K CA 0.031 56.319 56.287 0.001 0.000 1.059 4 K CB 1.215 33.715 32.500 0.001 0.000 1.363 4 K HN 0.593 nan 8.250 nan 0.000 0.494 5 S N 3.223 118.923 115.700 0.000 0.000 2.396 5 S HA -0.375 4.095 4.470 0.000 0.000 0.476 5 S C 1.260 175.860 174.600 0.000 0.000 1.048 5 S CA 2.803 61.003 58.200 0.000 0.000 2.784 5 S CB -0.630 62.570 63.200 0.000 0.000 2.036 5 S HN 0.880 nan 8.310 nan 0.000 0.520 6 A N 1.760 124.581 122.820 0.001 0.000 2.150 6 A HA 0.145 4.465 4.320 0.000 0.000 0.220 6 A C 1.470 179.054 177.584 0.001 0.000 1.356 6 A CA 1.080 53.117 52.037 0.001 0.000 1.145 6 A CB -0.841 18.160 19.000 0.001 0.000 0.826 6 A HN 0.854 nan 8.150 nan 0.000 0.524 7 K N 0.210 120.611 120.400 0.001 0.000 2.432 7 K HA -0.071 4.250 4.320 0.000 0.000 0.196 7 K C 1.356 177.956 176.600 0.001 0.000 1.038 7 K CA 1.160 57.448 56.287 0.001 0.000 0.986 7 K CB -0.139 32.362 32.500 0.001 0.000 0.782 7 K HN 0.547 nan 8.250 nan 0.000 0.485 8 K N 0.172 120.572 120.400 0.001 0.000 2.418 8 K HA 0.078 4.398 4.320 0.000 0.000 0.195 8 K C 1.953 178.553 176.600 0.001 0.000 1.035 8 K CA 0.069 56.356 56.287 0.000 0.000 1.003 8 K CB 0.187 32.686 32.500 -0.001 0.000 0.793 8 K HN -0.114 nan 8.250 nan 0.000 0.494 9 R N 1.547 122.048 120.500 0.001 0.000 2.075 9 R HA 0.099 4.440 4.340 0.000 0.000 0.232 9 R C 2.097 178.400 176.300 0.004 0.000 1.126 9 R CA 1.634 57.735 56.100 0.002 0.000 0.963 9 R CB -0.822 29.480 30.300 0.003 0.000 0.858 9 R HN 0.382 nan 8.270 nan 0.000 0.435 10 A N 0.614 123.437 122.820 0.004 0.000 2.066 10 A HA -0.005 4.315 4.320 0.000 0.000 0.218 10 A C 2.065 179.652 177.584 0.006 0.000 1.157 10 A CA 1.208 53.248 52.037 0.005 0.000 0.670 10 A CB -0.731 18.272 19.000 0.005 0.000 0.804 10 A HN 0.532 nan 8.150 nan 0.000 0.453 11 I N -2.765 117.808 120.570 0.004 0.000 2.716 11 I HA -0.129 4.041 4.170 0.000 0.000 0.259 11 I C 2.114 178.233 176.117 0.004 0.000 1.172 11 I CA 1.645 62.947 61.300 0.004 0.000 1.478 11 I CB -0.326 37.675 38.000 0.002 0.000 1.104 11 I HN 0.406 nan 8.210 nan 0.000 0.439 12 Q N 1.919 121.720 119.800 0.003 0.000 2.016 12 Q HA -0.176 4.164 4.340 0.000 0.000 0.200 12 Q C 2.290 178.294 176.000 0.006 0.000 0.978 12 Q CA 2.431 58.235 55.803 0.001 0.000 0.833 12 Q CB -0.036 28.702 28.738 -0.001 0.000 0.895 12 Q HN 0.727 nan 8.270 nan 0.000 0.427 13 S N -0.097 115.609 115.700 0.010 0.000 2.584 13 S HA -0.072 4.398 4.470 0.000 0.000 0.240 13 S C 1.412 176.024 174.600 0.020 0.000 0.975 13 S CA 0.586 58.795 58.200 0.016 0.000 0.949 13 S CB 0.123 63.333 63.200 0.016 0.000 0.761 13 S HN 0.292 nan 8.310 nan 0.000 0.536 14 E N 1.685 121.896 120.200 0.017 0.000 2.132 14 E HA 0.059 4.409 4.350 0.000 0.000 0.193 14 E C 1.995 178.610 176.600 0.025 0.000 0.951 14 E CA 0.306 56.717 56.400 0.019 0.000 0.843 14 E CB -0.236 29.472 29.700 0.013 0.000 0.807 14 E HN 0.337 nan 8.360 nan 0.000 0.467 15 K N 1.440 121.852 120.400 0.020 0.000 2.044 15 K HA -0.145 4.175 4.320 0.000 0.000 0.210 15 K C 1.884 178.513 176.600 0.049 0.000 1.049 15 K CA 1.372 57.673 56.287 0.024 0.000 0.927 15 K CB -0.374 32.129 32.500 0.004 0.000 0.713 15 K HN 0.060 nan 8.250 nan 0.000 0.443 16 A N 2.296 125.141 122.820 0.042 0.000 1.849 16 A HA -0.240 4.080 4.320 0.000 0.000 0.217 16 A C 2.295 179.943 177.584 0.107 0.000 1.202 16 A CA 2.058 54.142 52.037 0.078 0.000 0.629 16 A CB -0.833 18.199 19.000 0.053 0.000 0.834 16 A HN 0.400 nan 8.150 nan 0.000 0.447 17 R N 0.181 120.718 120.500 0.063 0.000 2.191 17 R HA -0.264 4.076 4.340 0.000 0.000 0.248 17 R C 2.133 178.461 176.300 0.048 0.000 1.127 17 R CA 2.594 58.722 56.100 0.047 0.000 0.943 17 R CB -0.657 29.660 30.300 0.030 0.000 0.891 17 R HN 0.690 nan 8.270 nan 0.000 0.439 18 K N -0.980 119.451 120.400 0.053 0.000 2.009 18 K HA -0.222 4.098 4.320 0.000 0.000 0.210 18 K C 2.186 178.822 176.600 0.061 0.000 1.049 18 K CA 1.678 57.992 56.287 0.046 0.000 0.929 18 K CB -0.708 31.820 32.500 0.046 0.000 0.714 18 K HN 0.483 nan 8.250 nan 0.000 0.440 19 H N 1.734 120.804 119.070 0.001 0.000 2.517 19 H HA -0.235 4.321 4.556 0.000 0.000 0.292 19 H C 1.685 177.013 175.328 0.001 0.000 1.062 19 H CA 2.599 58.647 56.048 0.001 0.000 1.117 19 H CB -0.427 29.336 29.762 0.001 0.000 1.415 19 H HN 0.313 nan 8.280 nan 0.000 0.631 20 N N 0.682 119.274 118.700 -0.181 0.000 2.069 20 N HA -0.261 4.479 4.740 0.000 0.000 0.196 20 N C 2.215 177.646 175.510 -0.132 0.000 1.024 20 N CA 1.247 54.176 53.050 -0.202 0.000 0.869 20 N CB -0.339 38.125 38.487 -0.037 0.000 1.035 20 N HN 0.472 nan 8.380 nan 0.000 0.434 21 A N 1.400 124.183 122.820 -0.062 0.000 1.870 21 A HA -0.324 3.996 4.320 0.000 0.000 0.219 21 A C 2.455 180.003 177.584 -0.060 0.000 1.224 21 A CA 2.847 54.858 52.037 -0.043 0.000 0.650 21 A CB -1.388 17.601 19.000 -0.018 0.000 0.836 21 A HN 0.512 nan 8.150 nan 0.000 0.454 22 S N 0.080 115.741 115.700 -0.065 0.000 2.353 22 S HA -0.263 4.207 4.470 0.000 0.000 0.222 22 S C 2.016 176.569 174.600 -0.077 0.000 1.035 22 S CA 1.482 59.645 58.200 -0.061 0.000 1.025 22 S CB -0.612 62.560 63.200 -0.046 0.000 0.902 22 S HN 0.603 nan 8.310 nan 0.000 0.440 23 R N 1.762 122.188 120.500 -0.125 0.000 2.083 23 R HA 0.016 4.356 4.340 0.000 0.000 0.237 23 R C 2.517 178.773 176.300 -0.072 0.000 1.137 23 R CA 1.701 57.735 56.100 -0.110 0.000 0.951 23 R CB -1.162 29.022 30.300 -0.194 0.000 0.851 23 R HN 0.569 nan 8.270 nan 0.000 0.434 24 R N 0.934 121.385 120.500 -0.081 0.000 2.211 24 R HA -0.113 4.227 4.340 0.000 0.000 0.240 24 R C 2.356 178.628 176.300 -0.047 0.000 1.144 24 R CA 1.530 57.598 56.100 -0.054 0.000 0.992 24 R CB -0.125 30.147 30.300 -0.046 0.000 0.869 24 R HN 0.240 nan 8.270 nan 0.000 0.462 25 S N 0.447 116.115 115.700 -0.053 0.000 2.336 25 S HA -0.193 4.277 4.470 0.000 0.000 0.214 25 S C 1.931 176.489 174.600 -0.070 0.000 1.032 25 S CA 1.525 59.690 58.200 -0.059 0.000 1.001 25 S CB -0.190 62.973 63.200 -0.061 0.000 0.953 25 S HN 0.462 nan 8.310 nan 0.000 0.430 26 M N 0.920 120.476 119.600 -0.075 0.000 2.144 26 M HA -0.037 4.443 4.480 0.000 0.000 0.260 26 M C 2.120 178.429 176.300 0.014 0.000 1.067 26 M CA 2.288 57.519 55.300 -0.114 0.000 1.095 26 M CB -1.030 31.528 32.600 -0.070 0.000 1.365 26 M HN 0.395 nan 8.290 nan 0.000 0.406 27 M N 1.703 121.333 119.600 0.049 0.000 2.405 27 M HA -0.332 4.148 4.480 0.000 0.000 0.256 27 M C 2.288 178.594 176.300 0.010 0.000 1.067 27 M CA 2.879 58.203 55.300 0.040 0.000 1.073 27 M CB -0.360 32.225 32.600 -0.025 0.000 1.273 27 M HN 0.543 nan 8.290 nan 0.000 0.443 28 R N -1.556 118.920 120.500 -0.041 0.000 2.075 28 R HA -0.002 4.338 4.340 0.000 0.000 0.226 28 R C 2.131 178.402 176.300 -0.048 0.000 1.114 28 R CA 1.787 57.849 56.100 -0.064 0.000 0.972 28 R CB -1.787 28.471 30.300 -0.070 0.000 0.869 28 R HN 0.627 nan 8.270 nan 0.000 0.437 29 T N -0.389 114.113 114.554 -0.086 0.000 2.699 29 T HA -0.171 4.179 4.350 0.000 0.000 0.268 29 T C 1.813 176.453 174.700 -0.099 0.000 1.036 29 T CA 1.279 63.301 62.100 -0.130 0.000 1.147 29 T CB -0.645 68.086 68.868 -0.230 0.000 0.862 29 T HN 0.241 nan 8.240 nan 0.000 0.446 30 F N 1.224 121.152 119.950 -0.038 0.000 2.171 30 F HA 0.109 4.636 4.527 0.000 0.000 0.300 30 F C 2.404 178.189 175.800 -0.025 0.000 1.090 30 F CA 0.890 58.870 58.000 -0.034 0.000 1.293 30 F CB -0.296 38.670 39.000 -0.056 0.000 1.013 30 F HN 0.133 nan 8.300 nan 0.000 0.486 31 I N -0.248 120.405 120.570 0.138 0.000 2.315 31 I HA -0.252 3.918 4.170 0.000 0.000 0.248 31 I C 2.108 178.293 176.117 0.112 0.000 1.117 31 I CA 0.949 62.292 61.300 0.072 0.000 1.404 31 I CB -0.480 37.499 38.000 -0.035 0.000 1.071 31 I HN 0.023 nan 8.210 nan 0.000 0.419 32 K N 0.984 121.433 120.400 0.080 0.000 2.281 32 K HA -0.157 4.163 4.320 0.000 0.000 0.203 32 K C 1.892 178.636 176.600 0.240 0.000 1.046 32 K CA 0.976 57.343 56.287 0.133 0.000 0.938 32 K CB -0.277 32.248 32.500 0.042 0.000 0.737 32 K HN 0.249 nan 8.250 nan 0.000 0.458 33 K N 0.640 121.136 120.400 0.161 0.000 2.155 33 K HA -0.016 4.304 4.320 0.000 0.000 0.203 33 K C 2.220 178.904 176.600 0.141 0.000 1.052 33 K CA 0.538 56.910 56.287 0.141 0.000 0.948 33 K CB -0.459 32.127 32.500 0.143 0.000 0.728 33 K HN -0.042 nan 8.250 nan 0.000 0.448 34 V N 0.723 120.739 119.914 0.169 0.000 2.283 34 V HA -0.236 3.884 4.120 0.000 0.000 0.243 34 V C 2.261 178.449 176.094 0.158 0.000 1.039 34 V CA 1.690 64.089 62.300 0.165 0.000 1.016 34 V CB -0.829 31.114 31.823 0.201 0.000 0.650 34 V HN 0.246 nan 8.190 nan 0.000 0.449 35 Y N 2.151 122.492 120.300 0.068 0.000 2.181 35 Y HA -0.307 4.243 4.550 0.000 0.000 0.284 35 Y C 2.305 178.228 175.900 0.040 0.000 1.179 35 Y CA 1.936 60.068 58.100 0.053 0.000 1.179 35 Y CB -0.587 37.901 38.460 0.046 0.000 0.973 35 Y HN 0.124 nan 8.280 nan 0.000 0.519 36 A N 1.032 123.719 122.820 -0.222 0.000 1.930 36 A HA -0.041 4.279 4.320 0.000 0.000 0.217 36 A C 2.457 179.927 177.584 -0.191 0.000 1.175 36 A CA 1.781 53.626 52.037 -0.319 0.000 0.627 36 A CB -1.483 17.484 19.000 -0.055 0.000 0.815 36 A HN 0.719 nan 8.150 nan 0.000 0.443 37 A N 0.576 123.350 122.820 -0.077 0.000 1.845 37 A HA -0.059 4.261 4.320 0.000 0.000 0.215 37 A C 2.015 179.560 177.584 -0.064 0.000 1.195 37 A CA 1.682 53.694 52.037 -0.041 0.000 0.616 37 A CB -0.614 18.394 19.000 0.013 0.000 0.832 37 A HN 0.412 nan 8.150 nan 0.000 0.443 38 I N 0.107 120.644 120.570 -0.055 0.000 2.099 38 I HA -0.262 3.908 4.170 0.000 0.000 0.239 38 I C 2.467 178.531 176.117 -0.088 0.000 1.066 38 I CA 2.074 63.345 61.300 -0.048 0.000 1.324 38 I CB -1.817 36.178 38.000 -0.009 0.000 1.037 38 I HN 0.596 nan 8.210 nan 0.000 0.401 39 E N 0.950 121.046 120.200 -0.173 0.000 2.118 39 E HA -0.204 4.146 4.350 0.000 0.000 0.195 39 E C 2.220 178.736 176.600 -0.140 0.000 0.992 39 E CA 1.487 57.776 56.400 -0.184 0.000 0.804 39 E CB 0.127 29.613 29.700 -0.357 0.000 0.741 39 E HN 0.488 nan 8.360 nan 0.000 0.458 40 A N 0.203 122.935 122.820 -0.147 0.000 1.843 40 A HA 0.165 4.485 4.320 0.000 0.000 0.213 40 A C 1.807 179.355 177.584 -0.060 0.000 1.202 40 A CA 1.493 53.474 52.037 -0.093 0.000 0.607 40 A CB -0.328 18.620 19.000 -0.087 0.000 0.847 40 A HN 0.505 nan 8.150 nan 0.000 0.445 41 G N -1.016 107.751 108.800 -0.054 0.000 2.245 41 G HA2 -0.031 3.929 3.960 0.000 0.000 0.116 41 G HA3 -0.031 3.929 3.960 0.000 0.000 0.116 41 G C -0.745 174.140 174.900 -0.026 0.000 1.054 41 G CA 0.118 45.196 45.100 -0.036 0.000 0.728 41 G HN 0.319 nan 8.290 nan 0.000 0.483 42 D N 1.341 121.728 120.400 -0.023 0.000 2.493 42 D HA 0.235 4.875 4.640 0.000 0.000 0.235 42 D C 1.840 178.135 176.300 -0.007 0.000 1.117 42 D CA -0.319 53.674 54.000 -0.012 0.000 0.930 42 D CB 0.655 41.450 40.800 -0.008 0.000 1.010 42 D HN 0.596 nan 8.370 nan 0.000 0.514 43 K N 1.171 121.565 120.400 -0.011 0.000 2.074 43 K HA -0.205 4.115 4.320 0.000 0.000 0.209 43 K C 1.728 178.325 176.600 -0.004 0.000 1.048 43 K CA 1.120 57.399 56.287 -0.012 0.000 0.926 43 K CB -0.167 32.322 32.500 -0.018 0.000 0.713 43 K HN 0.158 nan 8.250 nan 0.000 0.444 44 A N 2.350 125.168 122.820 -0.002 0.000 1.862 44 A HA -0.243 4.077 4.320 0.000 0.000 0.217 44 A C 2.668 180.261 177.584 0.014 0.000 1.251 44 A CA 2.937 54.976 52.037 0.005 0.000 0.673 44 A CB -1.477 17.525 19.000 0.004 0.000 0.843 44 A HN 0.558 nan 8.150 nan 0.000 0.458 45 A N -0.835 121.995 122.820 0.016 0.000 1.978 45 A HA 0.134 4.454 4.320 0.000 0.000 0.220 45 A C 2.482 180.092 177.584 0.044 0.000 1.170 45 A CA 2.435 54.489 52.037 0.028 0.000 0.636 45 A CB -1.198 17.816 19.000 0.023 0.000 0.810 45 A HN 1.368 nan 8.150 nan 0.000 0.448 46 A N -0.725 122.116 122.820 0.035 0.000 1.848 46 A HA -0.284 4.036 4.320 0.000 0.000 0.217 46 A C 2.087 179.727 177.584 0.093 0.000 1.220 46 A CA 1.887 53.956 52.037 0.053 0.000 0.645 46 A CB -0.792 18.218 19.000 0.018 0.000 0.842 46 A HN 0.498 nan 8.150 nan 0.000 0.451 47 Q N -0.635 119.200 119.800 0.058 0.000 2.152 47 Q HA -0.220 4.121 4.340 0.000 0.000 0.206 47 Q C 2.103 178.187 176.000 0.141 0.000 0.985 47 Q CA 1.692 57.550 55.803 0.092 0.000 0.863 47 Q CB -0.436 28.318 28.738 0.026 0.000 0.904 47 Q HN 0.669 nan 8.270 nan 0.000 0.422 48 K N 0.577 121.031 120.400 0.089 0.000 2.074 48 K HA -0.140 4.180 4.320 0.000 0.000 0.209 48 K C 1.790 178.442 176.600 0.086 0.000 1.048 48 K CA 1.544 57.875 56.287 0.074 0.000 0.926 48 K CB -0.080 32.451 32.500 0.052 0.000 0.713 48 K HN 0.157 nan 8.250 nan 0.000 0.444 49 A N -0.023 122.862 122.820 0.109 0.000 1.975 49 A HA -0.053 4.267 4.320 0.000 0.000 0.215 49 A C 1.955 179.613 177.584 0.123 0.000 1.170 49 A CA 0.613 52.717 52.037 0.112 0.000 0.656 49 A CB -0.602 18.470 19.000 0.121 0.000 0.821 49 A HN 0.426 nan 8.150 nan 0.000 0.449 50 F N 1.029 120.992 119.950 0.021 0.000 2.451 50 F HA -0.054 4.473 4.527 0.000 0.000 0.299 50 F C 1.720 177.517 175.800 -0.006 0.000 1.101 50 F CA 1.394 59.403 58.000 0.016 0.000 1.436 50 F CB -0.007 39.005 39.000 0.020 0.000 1.074 50 F HN 0.209 nan 8.300 nan 0.000 0.553 51 N N 0.188 118.944 118.700 0.094 0.000 2.392 51 N HA -0.091 4.649 4.740 0.000 0.000 0.177 51 N C 1.579 177.029 175.510 -0.100 0.000 1.066 51 N CA 0.501 53.552 53.050 0.002 0.000 0.895 51 N CB -0.027 38.508 38.487 0.079 0.000 0.988 51 N HN 0.524 nan 8.380 nan 0.000 0.457 52 E N 0.683 120.816 120.200 -0.111 0.000 2.385 52 E HA -0.023 4.327 4.350 0.000 0.000 0.194 52 E C 1.562 177.961 176.600 -0.335 0.000 1.013 52 E CA 0.380 56.664 56.400 -0.194 0.000 0.866 52 E CB 0.235 29.853 29.700 -0.137 0.000 0.832 52 E HN 0.330 nan 8.360 nan 0.000 0.500 53 M N -1.620 117.805 119.600 -0.291 0.000 2.333 53 M HA 0.220 4.700 4.480 0.000 0.000 0.257 53 M C 1.777 177.881 176.300 -0.328 0.000 1.078 53 M CA 0.118 55.232 55.300 -0.310 0.000 1.005 53 M CB 0.573 33.060 32.600 -0.189 0.000 1.444 53 M HN -0.168 nan 8.290 nan 0.000 0.496 54 Q N 2.329 121.898 119.800 -0.386 0.000 2.030 54 Q HA -0.083 4.257 4.340 0.000 0.000 0.204 54 Q C -0.640 175.228 176.000 -0.220 0.000 0.986 54 Q CA 2.375 57.960 55.803 -0.364 0.000 0.843 54 Q CB -0.786 27.757 28.738 -0.324 0.000 0.904 54 Q HN 0.422 nan 8.270 nan 0.000 0.420 55 P HA -0.099 nan 4.420 nan 0.000 0.219 55 P C 1.358 178.567 177.300 -0.151 0.000 1.154 55 P CA 0.772 63.784 63.100 -0.147 0.000 0.826 55 P CB -0.101 31.517 31.700 -0.137 0.000 0.795 56 I N 0.209 120.655 120.570 -0.206 0.000 2.286 56 I HA -0.185 3.985 4.170 0.000 0.000 0.248 56 I C 2.250 178.292 176.117 -0.126 0.000 1.115 56 I CA 1.286 62.473 61.300 -0.189 0.000 1.392 56 I CB -0.730 37.093 38.000 -0.296 0.000 1.065 56 I HN -0.258 nan 8.210 nan 0.000 0.418 57 V N 0.190 120.024 119.914 -0.132 0.000 2.255 57 V HA -0.226 3.894 4.120 0.000 0.000 0.243 57 V C 2.104 178.160 176.094 -0.063 0.000 1.038 57 V CA 1.976 64.221 62.300 -0.092 0.000 1.008 57 V CB -0.861 30.905 31.823 -0.095 0.000 0.645 57 V HN 0.305 nan 8.190 nan 0.000 0.449 58 D N -0.440 119.919 120.400 -0.068 0.000 2.315 58 D HA -0.179 4.461 4.640 0.000 0.000 0.211 58 D C 2.195 178.465 176.300 -0.050 0.000 0.977 58 D CA 1.062 55.033 54.000 -0.048 0.000 0.894 58 D CB -0.143 40.627 40.800 -0.050 0.000 0.910 58 D HN 0.411 nan 8.370 nan 0.000 0.490 59 R N 0.277 120.740 120.500 -0.061 0.000 2.052 59 R HA -0.072 4.268 4.340 0.000 0.000 0.226 59 R C 1.843 178.113 176.300 -0.050 0.000 1.145 59 R CA 0.769 56.836 56.100 -0.055 0.000 0.952 59 R CB 0.047 30.310 30.300 -0.062 0.000 0.847 59 R HN -0.030 nan 8.270 nan 0.000 0.431 60 Q N 0.528 120.297 119.800 -0.051 0.000 2.226 60 Q HA -0.086 4.254 4.340 0.000 0.000 0.204 60 Q C 1.965 177.927 176.000 -0.063 0.000 0.975 60 Q CA 1.429 57.203 55.803 -0.050 0.000 0.866 60 Q CB -0.312 28.399 28.738 -0.045 0.000 0.915 60 Q HN 0.462 nan 8.270 nan 0.000 0.440 61 A N 1.415 124.201 122.820 -0.056 0.000 1.841 61 A HA -0.138 4.182 4.320 0.000 0.000 0.216 61 A C 2.361 179.870 177.584 -0.123 0.000 1.199 61 A CA 2.292 54.288 52.037 -0.069 0.000 0.621 61 A CB -0.985 17.997 19.000 -0.029 0.000 0.835 61 A HN 0.380 nan 8.150 nan 0.000 0.445 62 A N -0.906 121.863 122.820 -0.084 0.000 1.978 62 A HA -0.149 4.171 4.320 0.000 0.000 0.220 62 A C 2.093 179.618 177.584 -0.099 0.000 1.170 62 A CA 1.849 53.836 52.037 -0.084 0.000 0.636 62 A CB -0.385 18.587 19.000 -0.048 0.000 0.810 62 A HN 0.405 nan 8.150 nan 0.000 0.448 63 K N -1.182 119.169 120.400 -0.082 0.000 2.009 63 K HA -0.077 4.243 4.320 0.000 0.000 0.210 63 K C 1.131 177.670 176.600 -0.102 0.000 1.049 63 K CA 1.293 57.544 56.287 -0.059 0.000 0.929 63 K CB -0.732 31.750 32.500 -0.030 0.000 0.714 63 K HN 1.021 nan 8.250 nan 0.000 0.440 64 G N 0.649 109.339 108.800 -0.183 0.000 2.756 64 G HA2 -0.048 3.912 3.960 0.000 0.000 0.151 64 G HA3 -0.048 3.912 3.960 0.000 0.000 0.151 64 G C 0.180 175.007 174.900 -0.122 0.000 1.071 64 G CA 0.208 45.114 45.100 -0.324 0.000 0.881 64 G HN 0.244 nan 8.290 nan 0.000 0.517 65 L N -2.945 118.234 121.223 -0.073 0.000 2.877 65 L HA 0.633 4.973 4.340 0.000 0.000 0.275 65 L C 1.334 178.234 176.870 0.050 0.000 1.027 65 L CA 0.296 55.149 54.840 0.022 0.000 1.135 65 L CB -0.085 41.975 42.059 0.002 0.000 2.080 65 L HN 0.193 nan 8.230 nan 0.000 0.560 66 I N 1.098 121.684 120.570 0.026 0.000 3.864 66 I HA 0.284 4.454 4.170 0.000 0.000 0.326 66 I C 0.401 176.577 176.117 0.099 0.000 1.444 66 I CA -0.405 60.935 61.300 0.067 0.000 1.195 66 I CB -0.795 37.232 38.000 0.046 0.000 1.124 66 I HN 0.234 nan 8.210 nan 0.000 0.407 67 H N 2.933 122.020 119.070 0.028 0.000 3.106 67 H HA -0.211 4.345 4.556 0.000 0.000 0.265 67 H C 1.125 176.466 175.328 0.022 0.000 0.829 67 H CA 1.495 57.556 56.048 0.022 0.000 1.429 67 H CB 0.239 30.012 29.762 0.018 0.000 1.255 67 H HN 0.440 nan 8.280 nan 0.000 0.530 68 K N 0.715 121.231 120.400 0.194 0.000 1.941 68 K HA -0.302 4.018 4.320 0.000 0.000 0.187 68 K C 1.335 177.985 176.600 0.083 0.000 1.490 68 K CA 1.549 57.921 56.287 0.141 0.000 0.446 68 K CB -0.980 31.613 32.500 0.154 0.000 0.688 68 K HN 0.817 nan 8.250 nan 0.000 0.803 69 N N 2.111 120.849 118.700 0.063 0.000 2.567 69 N HA -0.111 4.629 4.740 0.000 0.000 0.195 69 N C 1.168 176.693 175.510 0.025 0.000 1.242 69 N CA 1.328 54.401 53.050 0.038 0.000 0.884 69 N CB 0.122 38.622 38.487 0.022 0.000 1.007 69 N HN 0.385 nan 8.380 nan 0.000 0.450 70 K N 0.817 121.246 120.400 0.048 0.000 2.211 70 K HA 0.023 4.343 4.320 0.000 0.000 0.203 70 K C 1.940 178.604 176.600 0.107 0.000 1.050 70 K CA 0.901 57.211 56.287 0.038 0.000 0.945 70 K CB -0.018 32.539 32.500 0.096 0.000 0.732 70 K HN 0.175 nan 8.250 nan 0.000 0.451 71 A N 1.341 124.235 122.820 0.123 0.000 1.835 71 A HA -0.097 4.223 4.320 0.000 0.000 0.215 71 A C 2.399 180.045 177.584 0.103 0.000 1.199 71 A CA 1.871 53.990 52.037 0.138 0.000 0.615 71 A CB -1.306 17.733 19.000 0.066 0.000 0.838 71 A HN 0.447 nan 8.150 nan 0.000 0.444 72 A N -0.004 122.849 122.820 0.055 0.000 1.882 72 A HA -0.326 3.994 4.320 0.000 0.000 0.220 72 A C 2.232 179.835 177.584 0.031 0.000 1.253 72 A CA 2.302 54.364 52.037 0.042 0.000 0.664 72 A CB -0.823 18.193 19.000 0.027 0.000 0.838 72 A HN 0.594 nan 8.150 nan 0.000 0.460 73 R N -1.498 118.985 120.500 -0.030 0.000 2.122 73 R HA -0.237 4.104 4.340 0.000 0.000 0.236 73 R C 2.082 178.354 176.300 -0.047 0.000 1.129 73 R CA 2.142 58.191 56.100 -0.085 0.000 0.925 73 R CB -0.986 29.192 30.300 -0.204 0.000 0.850 73 R HN 0.820 nan 8.270 nan 0.000 0.431 74 H N 0.716 119.814 119.070 0.046 0.000 2.355 74 H HA -0.216 4.340 4.556 0.000 0.000 0.293 74 H C 2.362 177.750 175.328 0.101 0.000 1.060 74 H CA 2.489 58.572 56.048 0.057 0.000 1.167 74 H CB -0.222 29.558 29.762 0.030 0.000 1.376 74 H HN 0.282 nan 8.280 nan 0.000 0.549 75 K N 1.008 121.548 120.400 0.234 0.000 2.013 75 K HA -0.294 4.027 4.320 0.000 0.000 0.225 75 K C 2.457 179.248 176.600 0.318 0.000 1.056 75 K CA 1.584 58.035 56.287 0.275 0.000 0.971 75 K CB -0.896 31.693 32.500 0.148 0.000 0.731 75 K HN 0.314 nan 8.250 nan 0.000 0.450 76 A N 2.932 125.863 122.820 0.186 0.000 1.891 76 A HA -0.364 3.956 4.320 0.000 0.000 0.221 76 A C 2.093 179.741 177.584 0.106 0.000 1.394 76 A CA 2.827 54.938 52.037 0.123 0.000 0.730 76 A CB -1.759 17.282 19.000 0.069 0.000 0.845 76 A HN 0.794 nan 8.150 nan 0.000 0.471 77 N N -0.176 118.575 118.700 0.084 0.000 2.573 77 N HA 0.018 4.758 4.740 0.000 0.000 0.187 77 N C 1.510 177.075 175.510 0.092 0.000 1.107 77 N CA 0.907 53.996 53.050 0.066 0.000 0.918 77 N CB -0.324 38.189 38.487 0.044 0.000 0.966 77 N HN 0.541 nan 8.380 nan 0.000 0.448 78 L N 0.383 121.700 121.223 0.157 0.000 2.131 78 L HA -0.036 4.304 4.340 0.000 0.000 0.206 78 L C 2.050 178.964 176.870 0.074 0.000 1.087 78 L CA 1.021 55.974 54.840 0.189 0.000 0.767 78 L CB -0.357 41.914 42.059 0.353 0.000 0.917 78 L HN 0.243 nan 8.230 nan 0.000 0.441 79 T N -0.215 114.340 114.554 0.002 0.000 3.035 79 T HA -0.051 4.299 4.350 0.000 0.000 0.268 79 T C 1.819 176.460 174.700 -0.098 0.000 1.109 79 T CA 0.907 62.886 62.100 -0.202 0.000 1.119 79 T CB -0.079 68.648 68.868 -0.234 0.000 0.900 79 T HN 0.387 nan 8.240 nan 0.000 0.503 80 A N 1.010 123.814 122.820 -0.026 0.000 2.172 80 A HA -0.047 4.273 4.320 0.000 0.000 0.216 80 A C 2.100 179.675 177.584 -0.015 0.000 1.154 80 A CA 0.936 52.965 52.037 -0.014 0.000 0.701 80 A CB -0.208 18.797 19.000 0.009 0.000 0.789 80 A HN 0.575 nan 8.150 nan 0.000 0.465 81 Q N -1.376 118.415 119.800 -0.015 0.000 2.471 81 Q HA 0.114 4.454 4.340 0.000 0.000 0.259 81 Q C 1.757 177.739 176.000 -0.029 0.000 0.850 81 Q CA 0.525 56.323 55.803 -0.009 0.000 0.981 81 Q CB -0.232 28.516 28.738 0.017 0.000 1.180 81 Q HN 0.727 nan 8.270 nan 0.000 0.571 82 I N 0.945 121.484 120.570 -0.051 0.000 2.657 82 I HA -0.210 3.960 4.170 0.000 0.000 0.261 82 I C 1.101 177.169 176.117 -0.081 0.000 1.212 82 I CA 1.825 63.080 61.300 -0.075 0.000 1.453 82 I CB -0.355 37.557 38.000 -0.146 0.000 1.092 82 I HN 0.189 nan 8.210 nan 0.000 0.452 83 N N -0.969 117.683 118.700 -0.079 0.000 2.143 83 N HA 0.027 4.767 4.740 0.000 0.000 0.222 83 N C 1.283 176.767 175.510 -0.043 0.000 1.264 83 N CA -0.130 52.881 53.050 -0.065 0.000 0.897 83 N CB -0.332 38.107 38.487 -0.081 0.000 1.092 83 N HN 0.124 nan 8.380 nan 0.000 0.516 84 K N 0.285 120.664 120.400 -0.034 0.000 2.228 84 K HA 0.172 4.492 4.320 0.000 0.000 0.202 84 K C -0.000 176.589 176.600 -0.018 0.000 1.051 84 K CA 0.655 56.928 56.287 -0.022 0.000 0.960 84 K CB 0.106 32.598 32.500 -0.014 0.000 0.743 84 K HN 0.300 nan 8.250 nan 0.000 0.458 85 L N -0.665 120.546 121.223 -0.020 0.000 3.483 85 L HA 0.358 4.698 4.340 0.000 0.000 0.327 85 L C -0.803 176.055 176.870 -0.020 0.000 1.318 85 L CA -0.113 54.717 54.840 -0.017 0.000 0.979 85 L CB 1.055 43.106 42.059 -0.014 0.000 1.404 85 L HN 0.035 nan 8.230 nan 0.000 0.615 86 A N 0.000 122.804 122.820 -0.026 0.000 2.254 86 A HA 0.000 4.320 4.320 0.000 0.000 0.244 86 A CA 0.000 52.020 52.037 -0.028 0.000 0.836 86 A CB 0.000 18.982 19.000 -0.030 0.000 0.831 86 A HN 0.000 nan 8.150 nan 0.000 0.486