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 2gyb_1_T DATA FIRST_RESID 4 DATA SEQUENCE KSAKKRAIQS EKARKHNASR RSMMRTFIKK VYAAIEAGDK AAAQKAFNEM DATA SEQUENCE QPIVDRQAAK GLIHKNKAAR HKANLTAQIN KLA 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.600 176.600 -0.000 0.000 0.988 4 K CA 0.000 56.287 56.287 -0.001 0.000 0.838 4 K CB 0.000 32.499 32.500 -0.001 0.000 1.064 5 S N 1.835 117.535 115.700 -0.000 0.000 2.465 5 S HA 0.126 4.596 4.470 -0.000 0.000 0.307 5 S C 0.739 175.339 174.600 -0.000 0.000 1.187 5 S CA 0.205 58.405 58.200 -0.000 0.000 1.141 5 S CB 0.564 63.764 63.200 0.000 0.000 1.108 5 S HN 0.542 nan 8.310 nan 0.000 0.525 6 A N 3.293 126.113 122.820 -0.000 0.000 2.216 6 A HA -0.058 4.262 4.320 -0.000 0.000 0.214 6 A C 2.060 179.645 177.584 0.000 0.000 1.160 6 A CA 1.088 53.125 52.037 0.000 0.000 0.725 6 A CB -0.206 18.794 19.000 0.000 0.000 0.784 6 A HN 0.566 nan 8.150 nan 0.000 0.472 7 K N 0.364 120.765 120.400 0.001 0.000 2.211 7 K HA 0.018 4.338 4.320 -0.000 0.000 0.201 7 K C 1.816 178.416 176.600 0.001 0.000 1.052 7 K CA 1.273 57.561 56.287 0.001 0.000 0.973 7 K CB -0.104 32.397 32.500 0.002 0.000 0.766 7 K HN 0.186 nan 8.250 nan 0.000 0.466 8 K N 0.757 121.157 120.400 -0.000 0.000 2.103 8 K HA -0.044 4.276 4.320 -0.000 0.000 0.207 8 K C 1.652 178.250 176.600 -0.003 0.000 1.048 8 K CA 1.394 57.681 56.287 -0.001 0.000 0.930 8 K CB -0.014 32.485 32.500 -0.002 0.000 0.716 8 K HN -0.006 nan 8.250 nan 0.000 0.444 9 R N -0.180 120.318 120.500 -0.003 0.000 2.235 9 R HA 0.106 4.446 4.340 -0.000 0.000 0.213 9 R C 1.947 178.245 176.300 -0.003 0.000 1.059 9 R CA 0.969 57.066 56.100 -0.004 0.000 0.997 9 R CB -0.465 29.833 30.300 -0.003 0.000 0.884 9 R HN 0.338 nan 8.270 nan 0.000 0.462 10 A N 1.471 124.290 122.820 -0.000 0.000 1.903 10 A HA -0.006 4.314 4.320 -0.000 0.000 0.213 10 A C 2.136 179.721 177.584 0.003 0.000 1.185 10 A CA 0.611 52.649 52.037 0.002 0.000 0.628 10 A CB -0.274 18.727 19.000 0.003 0.000 0.830 10 A HN 0.314 nan 8.150 nan 0.000 0.446 11 I N -2.535 118.037 120.570 0.003 0.000 2.353 11 I HA -0.218 3.952 4.170 -0.000 0.000 0.248 11 I C 2.165 178.285 176.117 0.006 0.000 1.119 11 I CA 1.600 62.904 61.300 0.007 0.000 1.417 11 I CB -0.720 37.284 38.000 0.008 0.000 1.078 11 I HN 0.273 nan 8.210 nan 0.000 0.421 12 Q N 1.554 121.352 119.800 -0.004 0.000 2.079 12 Q HA -0.111 4.229 4.340 -0.000 0.000 0.200 12 Q C 2.526 178.513 176.000 -0.021 0.000 0.974 12 Q CA 1.971 57.763 55.803 -0.018 0.000 0.840 12 Q CB -0.147 28.575 28.738 -0.026 0.000 0.898 12 Q HN 0.553 nan 8.270 nan 0.000 0.430 13 S N 0.884 116.577 115.700 -0.011 0.000 2.370 13 S HA -0.157 4.313 4.470 -0.000 0.000 0.226 13 S C 1.734 176.337 174.600 0.005 0.000 1.033 13 S CA 1.089 59.285 58.200 -0.006 0.000 1.011 13 S CB -0.144 63.056 63.200 -0.001 0.000 0.852 13 S HN 0.324 nan 8.310 nan 0.000 0.457 14 E N 1.340 121.547 120.200 0.012 0.000 2.028 14 E HA -0.113 4.237 4.350 -0.000 0.000 0.191 14 E C 2.027 178.652 176.600 0.042 0.000 0.988 14 E CA 0.925 57.339 56.400 0.023 0.000 0.799 14 E CB -0.341 29.371 29.700 0.020 0.000 0.755 14 E HN 0.485 nan 8.360 nan 0.000 0.447 15 K N 0.683 121.112 120.400 0.048 0.000 2.211 15 K HA -0.032 4.288 4.320 -0.000 0.000 0.203 15 K C 2.008 178.695 176.600 0.146 0.000 1.050 15 K CA 0.881 57.231 56.287 0.106 0.000 0.945 15 K CB 0.016 32.577 32.500 0.101 0.000 0.732 15 K HN 0.058 nan 8.250 nan 0.000 0.451 16 A N 1.626 124.455 122.820 0.015 0.000 1.858 16 A HA -0.192 4.128 4.320 -0.000 0.000 0.216 16 A C 2.125 179.741 177.584 0.053 0.000 1.190 16 A CA 1.583 53.587 52.037 -0.054 0.000 0.617 16 A CB -0.599 18.363 19.000 -0.064 0.000 0.827 16 A HN 0.393 nan 8.150 nan 0.000 0.443 17 R N -0.045 120.487 120.500 0.054 0.000 2.120 17 R HA -0.155 4.185 4.340 -0.000 0.000 0.234 17 R C 2.162 178.513 176.300 0.084 0.000 1.123 17 R CA 1.815 57.950 56.100 0.057 0.000 0.975 17 R CB -0.246 30.077 30.300 0.039 0.000 0.866 17 R HN 0.553 nan 8.270 nan 0.000 0.446 18 K N -0.743 119.729 120.400 0.118 0.000 2.209 18 K HA -0.186 4.134 4.320 -0.000 0.000 0.204 18 K C 1.379 178.029 176.600 0.082 0.000 1.048 18 K CA 1.663 58.007 56.287 0.094 0.000 0.940 18 K CB 0.000 32.556 32.500 0.093 0.000 0.729 18 K HN 0.321 nan 8.250 nan 0.000 0.451 19 H N 0.467 119.536 119.070 -0.002 0.000 2.266 19 H HA -0.066 4.490 4.556 -0.000 0.000 0.308 19 H C 1.789 177.116 175.328 -0.002 0.000 1.057 19 H CA 2.008 58.054 56.048 -0.002 0.000 1.330 19 H CB -0.569 29.191 29.762 -0.004 0.000 1.400 19 H HN 0.472 nan 8.280 nan 0.000 0.503 20 N N 0.970 119.754 118.700 0.141 0.000 2.334 20 N HA -0.167 4.573 4.740 -0.000 0.000 0.187 20 N C 1.720 177.257 175.510 0.046 0.000 1.016 20 N CA 1.399 54.489 53.050 0.066 0.000 0.879 20 N CB -0.443 38.066 38.487 0.037 0.000 0.965 20 N HN 0.380 nan 8.380 nan 0.000 0.438 21 A N 0.464 123.310 122.820 0.043 0.000 1.930 21 A HA -0.108 4.212 4.320 -0.000 0.000 0.217 21 A C 2.414 180.002 177.584 0.007 0.000 1.175 21 A CA 1.728 53.778 52.037 0.022 0.000 0.627 21 A CB -0.988 18.022 19.000 0.017 0.000 0.815 21 A HN 0.558 nan 8.150 nan 0.000 0.443 22 S N -0.589 115.110 115.700 -0.001 0.000 2.414 22 S HA -0.089 4.381 4.470 -0.000 0.000 0.227 22 S C 1.959 176.560 174.600 0.003 0.000 1.022 22 S CA 0.995 59.185 58.200 -0.017 0.000 0.958 22 S CB -0.272 62.900 63.200 -0.045 0.000 0.797 22 S HN 0.404 nan 8.310 nan 0.000 0.493 23 R N 1.756 122.269 120.500 0.022 0.000 2.070 23 R HA 0.194 4.534 4.340 -0.000 0.000 0.233 23 R C 2.606 178.933 176.300 0.045 0.000 1.137 23 R CA 1.604 57.727 56.100 0.039 0.000 0.945 23 R CB -0.659 29.667 30.300 0.042 0.000 0.845 23 R HN 0.452 nan 8.270 nan 0.000 0.430 24 R N -0.270 120.254 120.500 0.039 0.000 2.193 24 R HA -0.051 4.289 4.340 -0.000 0.000 0.229 24 R C 2.306 178.614 176.300 0.014 0.000 1.110 24 R CA 1.282 57.407 56.100 0.042 0.000 0.988 24 R CB -0.308 30.018 30.300 0.043 0.000 0.871 24 R HN 0.193 nan 8.270 nan 0.000 0.458 25 S N 0.588 116.286 115.700 -0.004 0.000 2.348 25 S HA -0.132 4.338 4.470 -0.000 0.000 0.221 25 S C 1.968 176.527 174.600 -0.069 0.000 1.033 25 S CA 1.077 59.253 58.200 -0.041 0.000 1.010 25 S CB 0.053 63.225 63.200 -0.047 0.000 0.891 25 S HN 0.128 nan 8.310 nan 0.000 0.442 26 M N 0.832 120.411 119.600 -0.034 0.000 2.202 26 M HA -0.100 4.380 4.480 -0.000 0.000 0.262 26 M C 2.206 178.550 176.300 0.073 0.000 1.063 26 M CA 1.404 56.688 55.300 -0.026 0.000 1.097 26 M CB -1.377 31.320 32.600 0.161 0.000 1.382 26 M HN 0.549 nan 8.290 nan 0.000 0.413 27 M N 0.484 120.136 119.600 0.086 0.000 2.091 27 M HA -0.223 4.257 4.480 -0.000 0.000 0.259 27 M C 2.114 178.445 176.300 0.052 0.000 1.076 27 M CA 1.871 57.235 55.300 0.108 0.000 1.111 27 M CB -0.276 32.377 32.600 0.089 0.000 1.291 27 M HN 0.121 nan 8.290 nan 0.000 0.417 28 R N -0.696 119.794 120.500 -0.016 0.000 2.285 28 R HA -0.064 4.276 4.340 -0.000 0.000 0.213 28 R C 1.835 178.092 176.300 -0.070 0.000 1.068 28 R CA 1.477 57.546 56.100 -0.050 0.000 1.004 28 R CB -0.463 29.796 30.300 -0.068 0.000 0.873 28 R HN 0.511 nan 8.270 nan 0.000 0.467 29 T N 0.346 114.822 114.554 -0.129 0.000 2.852 29 T HA 0.002 4.352 4.350 -0.000 0.000 0.256 29 T C 1.212 175.777 174.700 -0.226 0.000 1.038 29 T CA 0.997 62.945 62.100 -0.252 0.000 1.141 29 T CB -0.082 68.504 68.868 -0.470 0.000 0.869 29 T HN 0.067 nan 8.240 nan 0.000 0.439 30 F N 0.847 120.811 119.950 0.022 0.000 2.270 30 F HA 0.254 4.781 4.527 0.000 0.000 0.295 30 F C 2.146 177.986 175.800 0.065 0.000 1.087 30 F CA -0.502 57.522 58.000 0.040 0.000 1.365 30 F CB -0.565 38.456 39.000 0.035 0.000 1.056 30 F HN 0.033 nan 8.300 nan 0.000 0.506 31 I N 0.975 121.682 120.570 0.229 0.000 2.264 31 I HA -0.297 3.873 4.170 -0.000 0.000 0.248 31 I C 2.249 178.461 176.117 0.157 0.000 1.111 31 I CA 1.730 63.140 61.300 0.183 0.000 1.382 31 I CB -0.573 37.489 38.000 0.104 0.000 1.060 31 I HN 0.202 nan 8.210 nan 0.000 0.418 32 K N 0.635 121.089 120.400 0.089 0.000 2.155 32 K HA -0.232 4.088 4.320 -0.000 0.000 0.203 32 K C 2.126 178.803 176.600 0.128 0.000 1.052 32 K CA 1.133 57.456 56.287 0.059 0.000 0.948 32 K CB 0.033 32.520 32.500 -0.020 0.000 0.728 32 K HN 0.040 nan 8.250 nan 0.000 0.448 33 K N 0.643 121.126 120.400 0.138 0.000 2.057 33 K HA -0.078 4.242 4.320 -0.000 0.000 0.206 33 K C 1.708 178.411 176.600 0.172 0.000 1.050 33 K CA 1.498 57.879 56.287 0.155 0.000 0.935 33 K CB -0.267 32.360 32.500 0.213 0.000 0.715 33 K HN 0.001 nan 8.250 nan 0.000 0.439 34 V N 0.401 120.436 119.914 0.203 0.000 2.295 34 V HA -0.237 3.883 4.120 -0.000 0.000 0.246 34 V C 2.148 178.328 176.094 0.143 0.000 1.049 34 V CA 2.031 64.438 62.300 0.177 0.000 1.024 34 V CB -0.801 31.162 31.823 0.234 0.000 0.648 34 V HN 0.347 nan 8.190 nan 0.000 0.447 35 Y N 1.475 121.804 120.300 0.047 0.000 2.165 35 Y HA -0.219 4.331 4.550 0.000 0.000 0.286 35 Y C 2.400 178.307 175.900 0.012 0.000 1.155 35 Y CA 1.390 59.499 58.100 0.015 0.000 1.164 35 Y CB -0.606 37.862 38.460 0.013 0.000 0.978 35 Y HN 0.147 nan 8.280 nan 0.000 0.513 36 A N 0.321 123.315 122.820 0.289 0.000 1.902 36 A HA -0.117 4.203 4.320 -0.000 0.000 0.217 36 A C 2.449 180.079 177.584 0.077 0.000 1.181 36 A CA 1.988 54.137 52.037 0.187 0.000 0.623 36 A CB -1.499 17.583 19.000 0.136 0.000 0.818 36 A HN 0.585 nan 8.150 nan 0.000 0.443 37 A N -0.000 122.857 122.820 0.063 0.000 1.877 37 A HA -0.055 4.265 4.320 -0.000 0.000 0.216 37 A C 2.029 179.600 177.584 -0.022 0.000 1.186 37 A CA 1.593 53.647 52.037 0.027 0.000 0.620 37 A CB -0.506 18.520 19.000 0.043 0.000 0.822 37 A HN 0.405 nan 8.150 nan 0.000 0.443 38 I N 0.201 120.732 120.570 -0.065 0.000 2.208 38 I HA -0.207 3.963 4.170 -0.000 0.000 0.245 38 I C 2.530 178.553 176.117 -0.158 0.000 1.097 38 I CA 1.711 62.929 61.300 -0.136 0.000 1.363 38 I CB -1.271 36.592 38.000 -0.228 0.000 1.051 38 I HN 0.501 nan 8.210 nan 0.000 0.413 39 E N 1.458 121.546 120.200 -0.187 0.000 2.085 39 E HA -0.211 4.139 4.350 -0.000 0.000 0.194 39 E C 2.175 178.739 176.600 -0.059 0.000 0.994 39 E CA 1.658 57.973 56.400 -0.141 0.000 0.801 39 E CB 0.145 29.807 29.700 -0.063 0.000 0.743 39 E HN 0.419 nan 8.360 nan 0.000 0.453 40 A N -0.257 122.545 122.820 -0.030 0.000 1.930 40 A HA 0.033 4.353 4.320 -0.000 0.000 0.217 40 A C 2.019 179.590 177.584 -0.022 0.000 1.175 40 A CA 2.238 54.268 52.037 -0.012 0.000 0.627 40 A CB -0.371 18.631 19.000 0.003 0.000 0.815 40 A HN 0.525 nan 8.150 nan 0.000 0.443 41 G N -1.400 107.379 108.800 -0.035 0.000 2.380 41 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.197 41 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.197 41 G C -0.330 174.554 174.900 -0.027 0.000 1.001 41 G CA 0.070 45.149 45.100 -0.035 0.000 0.668 41 G HN 0.418 nan 8.290 nan 0.000 0.483 42 D N 1.572 121.962 120.400 -0.017 0.000 2.402 42 D HA 0.143 4.783 4.640 -0.000 0.000 0.268 42 D C 1.288 177.581 176.300 -0.011 0.000 1.294 42 D CA 0.628 54.623 54.000 -0.008 0.000 0.945 42 D CB 1.554 42.356 40.800 0.004 0.000 1.112 42 D HN 0.554 nan 8.370 nan 0.000 0.517 43 K N 2.699 123.091 120.400 -0.013 0.000 1.991 43 K HA -0.112 4.208 4.320 -0.000 0.000 0.207 43 K C 1.875 178.475 176.600 0.001 0.000 1.045 43 K CA 0.858 57.136 56.287 -0.015 0.000 0.937 43 K CB 0.017 32.507 32.500 -0.016 0.000 0.720 43 K HN 0.313 nan 8.250 nan 0.000 0.438 44 A N 1.507 124.330 122.820 0.006 0.000 1.852 44 A HA -0.223 4.097 4.320 -0.000 0.000 0.217 44 A C 2.437 180.034 177.584 0.022 0.000 1.215 44 A CA 2.649 54.694 52.037 0.014 0.000 0.641 44 A CB -1.446 17.561 19.000 0.010 0.000 0.838 44 A HN 0.556 nan 8.150 nan 0.000 0.450 45 A N -0.687 122.146 122.820 0.021 0.000 1.986 45 A HA 0.075 4.395 4.320 -0.000 0.000 0.220 45 A C 2.461 180.072 177.584 0.044 0.000 1.171 45 A CA 2.553 54.608 52.037 0.030 0.000 0.640 45 A CB -1.053 17.965 19.000 0.029 0.000 0.811 45 A HN 1.196 nan 8.150 nan 0.000 0.451 46 A N 0.337 123.180 122.820 0.038 0.000 1.825 46 A HA -0.198 4.122 4.320 -0.000 0.000 0.214 46 A C 2.221 179.859 177.584 0.090 0.000 1.206 46 A CA 1.839 53.906 52.037 0.049 0.000 0.609 46 A CB -0.950 18.053 19.000 0.005 0.000 0.851 46 A HN 0.755 nan 8.150 nan 0.000 0.445 47 Q N -0.240 119.606 119.800 0.077 0.000 2.112 47 Q HA -0.281 4.059 4.340 -0.000 0.000 0.206 47 Q C 2.005 178.106 176.000 0.170 0.000 0.987 47 Q CA 2.065 57.959 55.803 0.151 0.000 0.858 47 Q CB -0.492 28.304 28.738 0.098 0.000 0.905 47 Q HN 0.654 nan 8.270 nan 0.000 0.420 48 K N 0.703 121.155 120.400 0.087 0.000 2.103 48 K HA -0.122 4.198 4.320 -0.000 0.000 0.207 48 K C 1.989 178.606 176.600 0.028 0.000 1.048 48 K CA 1.257 57.570 56.287 0.043 0.000 0.930 48 K CB -0.240 32.273 32.500 0.021 0.000 0.716 48 K HN 0.340 nan 8.250 nan 0.000 0.444 49 A N 0.031 122.890 122.820 0.065 0.000 2.119 49 A HA -0.045 4.275 4.320 -0.000 0.000 0.216 49 A C 1.717 179.364 177.584 0.105 0.000 1.152 49 A CA 0.458 52.527 52.037 0.054 0.000 0.708 49 A CB -0.485 18.580 19.000 0.108 0.000 0.805 49 A HN 0.504 nan 8.150 nan 0.000 0.460 50 F N 1.261 121.207 119.950 -0.007 0.000 2.416 50 F HA 0.042 4.569 4.527 -0.000 0.000 0.296 50 F C 1.164 176.956 175.800 -0.013 0.000 1.099 50 F CA 1.162 59.166 58.000 0.006 0.000 1.427 50 F CB -0.300 38.707 39.000 0.012 0.000 1.079 50 F HN 0.213 nan 8.300 nan 0.000 0.536 51 N N 0.546 119.149 118.700 -0.162 0.000 2.461 51 N HA -0.045 4.695 4.740 -0.000 0.000 0.188 51 N C 1.172 176.543 175.510 -0.230 0.000 1.134 51 N CA 0.900 53.796 53.050 -0.256 0.000 0.878 51 N CB -0.246 38.171 38.487 -0.116 0.000 0.972 51 N HN 0.665 nan 8.380 nan 0.000 0.456 52 E N -1.241 118.824 120.200 -0.225 0.000 2.498 52 E HA 0.118 4.468 4.350 -0.000 0.000 0.203 52 E C 1.211 177.658 176.600 -0.255 0.000 1.013 52 E CA 0.048 56.282 56.400 -0.277 0.000 0.927 52 E CB 0.188 29.640 29.700 -0.413 0.000 1.012 52 E HN 0.073 nan 8.360 nan 0.000 0.482 53 M N 0.855 120.346 119.600 -0.181 0.000 2.653 53 M HA 0.099 4.579 4.480 -0.000 0.000 0.259 53 M C 2.098 178.338 176.300 -0.100 0.000 1.244 53 M CA 0.933 56.200 55.300 -0.054 0.000 1.163 53 M CB 0.158 32.804 32.600 0.077 0.000 1.309 53 M HN 0.205 nan 8.290 nan 0.000 0.509 54 Q N 0.514 120.151 119.800 -0.271 0.000 2.020 54 Q HA -0.119 4.221 4.340 -0.000 0.000 0.202 54 Q C -1.082 174.833 176.000 -0.142 0.000 0.982 54 Q CA 1.766 57.411 55.803 -0.262 0.000 0.838 54 Q CB -0.765 27.689 28.738 -0.473 0.000 0.899 54 Q HN 0.223 nan 8.270 nan 0.000 0.423 55 P HA -0.160 nan 4.420 nan 0.000 0.213 55 P C 1.363 178.630 177.300 -0.054 0.000 1.170 55 P CA 1.000 64.045 63.100 -0.092 0.000 0.893 55 P CB -0.205 31.435 31.700 -0.100 0.000 0.784 56 I N -0.443 120.099 120.570 -0.047 0.000 2.236 56 I HA -0.202 3.968 4.170 -0.000 0.000 0.249 56 I C 2.103 178.231 176.117 0.019 0.000 1.102 56 I CA 1.539 62.837 61.300 -0.003 0.000 1.365 56 I CB -0.903 37.114 38.000 0.030 0.000 1.051 56 I HN -0.201 nan 8.210 nan 0.000 0.420 57 V N 0.208 120.137 119.914 0.025 0.000 2.667 57 V HA -0.188 3.932 4.120 -0.000 0.000 0.252 57 V C 1.908 178.008 176.094 0.011 0.000 1.065 57 V CA 2.200 64.529 62.300 0.048 0.000 1.083 57 V CB -0.660 31.219 31.823 0.094 0.000 0.692 57 V HN 0.443 nan 8.190 nan 0.000 0.468 58 D N -0.180 120.214 120.400 -0.010 0.000 2.194 58 D HA -0.064 4.576 4.640 -0.000 0.000 0.204 58 D C 2.299 178.588 176.300 -0.018 0.000 0.964 58 D CA 0.840 54.829 54.000 -0.018 0.000 0.846 58 D CB -0.090 40.693 40.800 -0.028 0.000 0.962 58 D HN 0.494 nan 8.370 nan 0.000 0.490 59 R N 0.664 121.154 120.500 -0.016 0.000 2.115 59 R HA -0.034 4.306 4.340 -0.000 0.000 0.230 59 R C 2.184 178.474 176.300 -0.017 0.000 1.111 59 R CA 0.687 56.778 56.100 -0.014 0.000 0.976 59 R CB -0.181 30.113 30.300 -0.010 0.000 0.870 59 R HN 0.287 nan 8.270 nan 0.000 0.445 60 Q N 0.286 120.077 119.800 -0.014 0.000 2.291 60 Q HA -0.026 4.314 4.340 -0.000 0.000 0.205 60 Q C 1.998 177.958 176.000 -0.066 0.000 0.970 60 Q CA 1.231 57.017 55.803 -0.029 0.000 0.876 60 Q CB 0.049 28.782 28.738 -0.008 0.000 0.935 60 Q HN 0.358 nan 8.270 nan 0.000 0.455 61 A N 0.788 123.579 122.820 -0.048 0.000 2.016 61 A HA 0.073 4.393 4.320 -0.000 0.000 0.217 61 A C 2.250 179.813 177.584 -0.036 0.000 1.162 61 A CA 1.027 53.036 52.037 -0.046 0.000 0.662 61 A CB -0.428 18.560 19.000 -0.019 0.000 0.812 61 A HN 0.355 nan 8.150 nan 0.000 0.450 62 A N -0.626 122.177 122.820 -0.029 0.000 1.978 62 A HA 0.001 4.321 4.320 -0.000 0.000 0.220 62 A C 1.312 178.880 177.584 -0.027 0.000 1.170 62 A CA 1.624 53.650 52.037 -0.019 0.000 0.636 62 A CB -0.134 18.857 19.000 -0.016 0.000 0.810 62 A HN 0.443 nan 8.150 nan 0.000 0.448 63 K N -2.433 117.933 120.400 -0.057 0.000 2.354 63 K HA 0.550 4.870 4.320 -0.000 0.000 0.238 63 K C 0.726 177.219 176.600 -0.178 0.000 1.068 63 K CA 0.087 56.329 56.287 -0.075 0.000 0.925 63 K CB 0.316 32.780 32.500 -0.060 0.000 1.286 63 K HN 0.002 nan 8.250 nan 0.000 0.500 64 G N 0.724 109.411 108.800 -0.188 0.000 3.471 64 G HA2 0.160 4.120 3.960 -0.000 0.000 0.254 64 G HA3 0.160 4.120 3.960 -0.000 0.000 0.254 64 G C 0.253 174.912 174.900 -0.402 0.000 1.199 64 G CA 0.127 44.991 45.100 -0.393 0.000 1.683 64 G HN 0.285 nan 8.290 nan 0.000 0.625 65 L N -0.716 120.297 121.223 -0.350 0.000 2.265 65 L HA 0.349 4.689 4.340 -0.000 0.000 0.195 65 L C 2.122 178.885 176.870 -0.179 0.000 1.083 65 L CA 0.294 55.023 54.840 -0.185 0.000 0.798 65 L CB -0.055 41.951 42.059 -0.088 0.000 0.989 65 L HN 0.330 nan 8.230 nan 0.000 0.472 66 I N -2.488 117.968 120.570 -0.189 0.000 4.312 66 I HA 0.198 4.368 4.170 -0.000 0.000 0.324 66 I C 0.229 176.324 176.117 -0.037 0.000 1.298 66 I CA 0.019 61.267 61.300 -0.088 0.000 1.231 66 I CB 0.186 38.155 38.000 -0.051 0.000 1.152 66 I HN 0.171 nan 8.210 nan 0.000 0.421 67 H N -0.208 118.845 119.070 -0.028 0.000 3.770 67 H HA -0.200 4.356 4.556 -0.000 0.000 0.267 67 H C 1.032 176.333 175.328 -0.045 0.000 0.747 67 H CA 0.815 56.845 56.048 -0.031 0.000 0.948 67 H CB -0.462 29.284 29.762 -0.026 0.000 1.026 67 H HN -0.031 nan 8.280 nan 0.000 0.629 68 K N 1.271 121.747 120.400 0.128 0.000 1.983 68 K HA -0.135 4.185 4.320 -0.000 0.000 0.225 68 K C 1.825 178.427 176.600 0.004 0.000 1.030 68 K CA 1.259 57.570 56.287 0.041 0.000 1.027 68 K CB -0.897 31.620 32.500 0.027 0.000 0.757 68 K HN 0.546 nan 8.250 nan 0.000 0.444 69 N N 1.306 120.005 118.700 -0.001 0.000 2.122 69 N HA -0.346 4.394 4.740 -0.000 0.000 0.190 69 N C 1.705 177.181 175.510 -0.056 0.000 0.966 69 N CA 2.456 55.495 53.050 -0.019 0.000 0.891 69 N CB -0.408 38.070 38.487 -0.015 0.000 1.065 69 N HN 0.288 nan 8.380 nan 0.000 0.704 70 K N 0.241 120.595 120.400 -0.076 0.000 2.228 70 K HA -0.163 4.157 4.320 -0.000 0.000 0.205 70 K C 1.947 178.277 176.600 -0.450 0.000 1.045 70 K CA 1.563 57.727 56.287 -0.204 0.000 0.931 70 K CB -0.257 32.157 32.500 -0.144 0.000 0.727 70 K HN 0.401 nan 8.250 nan 0.000 0.458 71 A N 0.680 123.348 122.820 -0.253 0.000 1.872 71 A HA -0.011 4.309 4.320 -0.000 0.000 0.214 71 A C 2.307 179.822 177.584 -0.114 0.000 1.187 71 A CA 1.530 53.439 52.037 -0.213 0.000 0.614 71 A CB -0.757 18.192 19.000 -0.084 0.000 0.826 71 A HN 0.437 nan 8.150 nan 0.000 0.442 72 A N -0.228 122.556 122.820 -0.060 0.000 1.972 72 A HA -0.159 4.161 4.320 -0.000 0.000 0.219 72 A C 2.224 179.821 177.584 0.022 0.000 1.169 72 A CA 1.700 53.735 52.037 -0.004 0.000 0.635 72 A CB -0.520 18.481 19.000 0.002 0.000 0.810 72 A HN 0.578 nan 8.150 nan 0.000 0.446 73 R N -0.686 119.809 120.500 -0.008 0.000 2.082 73 R HA -0.204 4.136 4.340 -0.000 0.000 0.234 73 R C 2.033 178.439 176.300 0.176 0.000 1.136 73 R CA 2.061 58.199 56.100 0.064 0.000 0.935 73 R CB -0.656 29.677 30.300 0.054 0.000 0.842 73 R HN 0.778 nan 8.270 nan 0.000 0.430 74 H N -0.056 119.051 119.070 0.062 0.000 2.353 74 H HA -0.128 4.428 4.556 -0.000 0.000 0.298 74 H C 2.214 177.606 175.328 0.107 0.000 1.103 74 H CA 1.648 57.742 56.048 0.077 0.000 1.293 74 H CB 0.063 29.866 29.762 0.069 0.000 1.372 74 H HN 0.295 nan 8.280 nan 0.000 0.501 75 K N 0.655 121.188 120.400 0.221 0.000 2.057 75 K HA -0.116 4.204 4.320 -0.000 0.000 0.207 75 K C 2.577 179.301 176.600 0.208 0.000 1.049 75 K CA 0.990 57.396 56.287 0.198 0.000 0.931 75 K CB -0.089 32.482 32.500 0.119 0.000 0.714 75 K HN 0.216 nan 8.250 nan 0.000 0.440 76 A N 2.115 125.025 122.820 0.150 0.000 1.873 76 A HA -0.171 4.149 4.320 -0.000 0.000 0.215 76 A C 1.863 179.514 177.584 0.111 0.000 1.186 76 A CA 1.487 53.595 52.037 0.117 0.000 0.616 76 A CB -0.457 18.594 19.000 0.085 0.000 0.823 76 A HN 0.237 nan 8.150 nan 0.000 0.442 77 N N 0.120 118.896 118.700 0.127 0.000 2.084 77 N HA -0.130 4.610 4.740 -0.000 0.000 0.190 77 N C 1.844 177.420 175.510 0.111 0.000 1.030 77 N CA 1.404 54.519 53.050 0.109 0.000 0.849 77 N CB -0.556 37.999 38.487 0.113 0.000 1.012 77 N HN 0.515 nan 8.380 nan 0.000 0.423 78 L N 0.894 122.212 121.223 0.157 0.000 1.970 78 L HA -0.195 4.145 4.340 -0.000 0.000 0.212 78 L C 2.420 179.302 176.870 0.021 0.000 1.071 78 L CA 1.585 56.527 54.840 0.170 0.000 0.751 78 L CB -0.653 41.604 42.059 0.330 0.000 0.889 78 L HN 0.179 nan 8.230 nan 0.000 0.432 79 T N -1.081 113.489 114.554 0.026 0.000 2.977 79 T HA -0.094 4.256 4.350 -0.000 0.000 0.271 79 T C 1.459 176.076 174.700 -0.138 0.000 1.105 79 T CA 1.133 63.100 62.100 -0.221 0.000 1.116 79 T CB -0.070 68.814 68.868 0.026 0.000 0.878 79 T HN 0.532 nan 8.240 nan 0.000 0.509 80 A N -0.039 122.759 122.820 -0.037 0.000 2.132 80 A HA 0.188 4.508 4.320 -0.000 0.000 0.213 80 A C 2.096 179.661 177.584 -0.032 0.000 1.154 80 A CA 0.488 52.511 52.037 -0.023 0.000 0.753 80 A CB -0.115 18.896 19.000 0.019 0.000 0.826 80 A HN 0.622 nan 8.150 nan 0.000 0.469 81 Q N -0.548 119.237 119.800 -0.026 0.000 2.384 81 Q HA 0.161 4.501 4.340 -0.000 0.000 0.207 81 Q C 1.791 177.687 176.000 -0.174 0.000 0.904 81 Q CA 0.793 56.582 55.803 -0.023 0.000 0.933 81 Q CB 0.048 28.891 28.738 0.176 0.000 1.077 81 Q HN 0.929 nan 8.270 nan 0.000 0.522 82 I N -1.055 119.393 120.570 -0.203 0.000 2.731 82 I HA -0.012 4.158 4.170 -0.000 0.000 0.260 82 I C 1.763 177.747 176.117 -0.221 0.000 1.138 82 I CA 0.589 61.730 61.300 -0.264 0.000 1.461 82 I CB -0.375 37.393 38.000 -0.387 0.000 1.128 82 I HN 0.041 nan 8.210 nan 0.000 0.438 83 N N 2.174 120.759 118.700 -0.193 0.000 2.515 83 N HA -0.174 4.565 4.740 -0.000 0.000 0.185 83 N C 1.446 176.892 175.510 -0.107 0.000 1.109 83 N CA 0.901 53.868 53.050 -0.138 0.000 0.903 83 N CB 0.021 38.441 38.487 -0.112 0.000 0.969 83 N HN 0.424 nan 8.380 nan 0.000 0.450 84 K N 1.063 121.393 120.400 -0.117 0.000 2.057 84 K HA 0.189 4.509 4.320 -0.000 0.000 0.209 84 K C 1.755 178.289 176.600 -0.111 0.000 1.028 84 K CA 0.480 56.710 56.287 -0.095 0.000 0.950 84 K CB -0.540 31.913 32.500 -0.079 0.000 0.784 84 K HN -0.016 nan 8.250 nan 0.000 0.448 85 L N 1.402 122.526 121.223 -0.164 0.000 2.349 85 L HA 0.063 4.403 4.340 -0.000 0.000 0.220 85 L C 1.053 177.841 176.870 -0.136 0.000 1.130 85 L CA 1.125 55.862 54.840 -0.171 0.000 0.791 85 L CB -1.266 40.617 42.059 -0.293 0.000 0.918 85 L HN 0.273 nan 8.230 nan 0.000 0.444 86 A N 0.000 122.741 122.820 -0.131 0.000 2.254 86 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 86 A CA 0.000 51.977 52.037 -0.101 0.000 0.836 86 A CB 0.000 18.936 19.000 -0.106 0.000 0.831 86 A HN 0.000 nan 8.150 nan 0.000 0.486