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 2gy9_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 0.000 176.599 176.600 -0.002 0.000 0.988 4 K CA 0.000 56.286 56.287 -0.002 0.000 0.838 4 K CB 0.000 32.499 32.500 -0.002 0.000 1.064 5 S N 1.468 117.167 115.700 -0.002 0.000 2.629 5 S HA 0.070 4.540 4.470 -0.000 0.000 0.302 5 S C 0.733 175.332 174.600 -0.002 0.000 1.244 5 S CA 0.306 58.505 58.200 -0.002 0.000 1.098 5 S CB 0.765 63.964 63.200 -0.002 0.000 0.858 5 S HN 0.553 nan 8.310 nan 0.000 0.502 6 A N 3.579 126.398 122.820 -0.001 0.000 2.167 6 A HA 0.034 4.354 4.320 -0.000 0.000 0.214 6 A C 2.006 179.590 177.584 -0.002 0.000 1.151 6 A CA 0.792 52.828 52.037 -0.002 0.000 0.735 6 A CB -0.175 18.825 19.000 -0.001 0.000 0.802 6 A HN 0.600 nan 8.150 nan 0.000 0.467 7 K N 0.710 121.109 120.400 -0.001 0.000 2.186 7 K HA -0.030 4.290 4.320 -0.000 0.000 0.202 7 K C 1.833 178.432 176.600 -0.002 0.000 1.052 7 K CA 1.465 57.751 56.287 -0.001 0.000 0.965 7 K CB -0.153 32.347 32.500 -0.000 0.000 0.746 7 K HN 0.194 nan 8.250 nan 0.000 0.457 8 K N 0.827 121.225 120.400 -0.003 0.000 2.074 8 K HA -0.085 4.235 4.320 -0.000 0.000 0.209 8 K C 1.789 178.385 176.600 -0.007 0.000 1.048 8 K CA 1.470 57.755 56.287 -0.005 0.000 0.926 8 K CB -0.090 32.407 32.500 -0.005 0.000 0.713 8 K HN 0.017 nan 8.250 nan 0.000 0.444 9 R N -0.048 120.448 120.500 -0.006 0.000 2.148 9 R HA 0.030 4.370 4.340 -0.000 0.000 0.227 9 R C 2.155 178.451 176.300 -0.007 0.000 1.103 9 R CA 1.154 57.249 56.100 -0.008 0.000 0.983 9 R CB -0.728 29.569 30.300 -0.006 0.000 0.874 9 R HN 0.381 nan 8.270 nan 0.000 0.451 10 A N 1.729 124.546 122.820 -0.004 0.000 1.874 10 A HA -0.063 4.257 4.320 -0.000 0.000 0.214 10 A C 2.204 179.787 177.584 -0.002 0.000 1.189 10 A CA 1.065 53.100 52.037 -0.002 0.000 0.615 10 A CB -0.422 18.578 19.000 -0.000 0.000 0.830 10 A HN 0.356 nan 8.150 nan 0.000 0.443 11 I N -2.594 117.975 120.570 -0.002 0.000 2.315 11 I HA -0.244 3.926 4.170 -0.000 0.000 0.248 11 I C 2.213 178.326 176.117 -0.006 0.000 1.117 11 I CA 1.743 63.043 61.300 -0.000 0.000 1.404 11 I CB -0.765 37.236 38.000 0.001 0.000 1.071 11 I HN 0.293 nan 8.210 nan 0.000 0.419 12 Q N 1.504 121.295 119.800 -0.015 0.000 2.084 12 Q HA -0.122 4.218 4.340 -0.000 0.000 0.202 12 Q C 2.532 178.510 176.000 -0.036 0.000 0.978 12 Q CA 2.014 57.798 55.803 -0.032 0.000 0.844 12 Q CB -0.142 28.574 28.738 -0.037 0.000 0.898 12 Q HN 0.570 nan 8.270 nan 0.000 0.426 13 S N 0.842 116.529 115.700 -0.021 0.000 2.370 13 S HA -0.160 4.310 4.470 -0.000 0.000 0.226 13 S C 1.730 176.326 174.600 -0.006 0.000 1.033 13 S CA 1.112 59.303 58.200 -0.015 0.000 1.011 13 S CB -0.148 63.048 63.200 -0.006 0.000 0.852 13 S HN 0.332 nan 8.310 nan 0.000 0.457 14 E N 1.362 121.563 120.200 0.002 0.000 2.031 14 E HA -0.117 4.233 4.350 -0.000 0.000 0.193 14 E C 1.999 178.616 176.600 0.028 0.000 0.994 14 E CA 0.948 57.357 56.400 0.014 0.000 0.800 14 E CB -0.377 29.331 29.700 0.014 0.000 0.752 14 E HN 0.481 nan 8.360 nan 0.000 0.447 15 K N 0.662 121.078 120.400 0.027 0.000 2.362 15 K HA -0.020 4.300 4.320 -0.000 0.000 0.200 15 K C 1.933 178.574 176.600 0.068 0.000 1.046 15 K CA 0.820 57.150 56.287 0.071 0.000 0.952 15 K CB 0.034 32.568 32.500 0.057 0.000 0.753 15 K HN 0.067 nan 8.250 nan 0.000 0.466 16 A N 1.457 124.258 122.820 -0.031 0.000 1.873 16 A HA -0.162 4.158 4.320 -0.000 0.000 0.215 16 A C 2.114 179.715 177.584 0.028 0.000 1.186 16 A CA 1.369 53.355 52.037 -0.086 0.000 0.616 16 A CB -0.507 18.449 19.000 -0.073 0.000 0.823 16 A HN 0.370 nan 8.150 nan 0.000 0.442 17 R N 0.002 120.527 120.500 0.042 0.000 2.081 17 R HA -0.149 4.191 4.340 -0.000 0.000 0.235 17 R C 2.213 178.562 176.300 0.082 0.000 1.131 17 R CA 1.843 57.975 56.100 0.053 0.000 0.960 17 R CB -0.290 30.031 30.300 0.036 0.000 0.856 17 R HN 0.507 nan 8.270 nan 0.000 0.436 18 K N -0.709 119.754 120.400 0.105 0.000 2.211 18 K HA -0.221 4.098 4.320 -0.000 0.000 0.204 18 K C 1.543 178.204 176.600 0.101 0.000 1.047 18 K CA 1.849 58.193 56.287 0.096 0.000 0.935 18 K CB -0.054 32.508 32.500 0.103 0.000 0.728 18 K HN 0.331 nan 8.250 nan 0.000 0.452 19 H N 0.358 119.428 119.070 -0.001 0.000 2.268 19 H HA -0.077 4.479 4.556 -0.000 0.000 0.304 19 H C 1.839 177.166 175.328 -0.002 0.000 1.064 19 H CA 2.078 58.124 56.048 -0.002 0.000 1.316 19 H CB -0.465 29.294 29.762 -0.004 0.000 1.386 19 H HN 0.502 nan 8.280 nan 0.000 0.496 20 N N 0.804 119.587 118.700 0.138 0.000 2.272 20 N HA -0.139 4.601 4.740 -0.000 0.000 0.185 20 N C 1.791 177.327 175.510 0.043 0.000 1.014 20 N CA 1.400 54.490 53.050 0.066 0.000 0.870 20 N CB -0.477 38.036 38.487 0.043 0.000 0.975 20 N HN 0.354 nan 8.380 nan 0.000 0.433 21 A N 0.505 123.350 122.820 0.041 0.000 1.933 21 A HA -0.154 4.166 4.320 -0.000 0.000 0.218 21 A C 2.430 180.017 177.584 0.004 0.000 1.175 21 A CA 1.959 54.009 52.037 0.021 0.000 0.628 21 A CB -1.086 17.925 19.000 0.019 0.000 0.814 21 A HN 0.586 nan 8.150 nan 0.000 0.444 22 S N -0.560 115.137 115.700 -0.005 0.000 2.387 22 S HA -0.112 4.358 4.470 -0.000 0.000 0.226 22 S C 1.974 176.569 174.600 -0.008 0.000 1.026 22 S CA 1.062 59.249 58.200 -0.023 0.000 0.972 22 S CB -0.319 62.849 63.200 -0.054 0.000 0.814 22 S HN 0.411 nan 8.310 nan 0.000 0.477 23 R N 1.689 122.194 120.500 0.009 0.000 2.083 23 R HA 0.169 4.509 4.340 -0.000 0.000 0.237 23 R C 2.642 178.960 176.300 0.030 0.000 1.137 23 R CA 1.641 57.757 56.100 0.025 0.000 0.951 23 R CB -0.652 29.667 30.300 0.032 0.000 0.851 23 R HN 0.467 nan 8.270 nan 0.000 0.434 24 R N -0.454 120.061 120.500 0.025 0.000 2.120 24 R HA -0.056 4.284 4.340 -0.000 0.000 0.234 24 R C 2.349 178.645 176.300 -0.005 0.000 1.123 24 R CA 1.403 57.516 56.100 0.022 0.000 0.975 24 R CB -0.376 29.940 30.300 0.026 0.000 0.866 24 R HN 0.204 nan 8.270 nan 0.000 0.446 25 S N 0.542 116.232 115.700 -0.017 0.000 2.359 25 S HA -0.137 4.333 4.470 -0.000 0.000 0.224 25 S C 1.990 176.547 174.600 -0.071 0.000 1.035 25 S CA 1.107 59.279 58.200 -0.047 0.000 1.018 25 S CB 0.032 63.201 63.200 -0.051 0.000 0.876 25 S HN 0.140 nan 8.310 nan 0.000 0.448 26 M N 0.734 120.313 119.600 -0.035 0.000 2.202 26 M HA -0.097 4.383 4.480 -0.000 0.000 0.262 26 M C 2.204 178.548 176.300 0.074 0.000 1.063 26 M CA 1.402 56.696 55.300 -0.010 0.000 1.097 26 M CB -1.261 31.415 32.600 0.126 0.000 1.382 26 M HN 0.556 nan 8.290 nan 0.000 0.413 27 M N 0.446 120.083 119.600 0.061 0.000 2.066 27 M HA -0.219 4.261 4.480 -0.000 0.000 0.259 27 M C 2.170 178.480 176.300 0.015 0.000 1.074 27 M CA 1.834 57.173 55.300 0.065 0.000 1.114 27 M CB -0.296 32.316 32.600 0.020 0.000 1.306 27 M HN 0.123 nan 8.290 nan 0.000 0.411 28 R N -0.635 119.837 120.500 -0.048 0.000 2.193 28 R HA -0.098 4.242 4.340 -0.000 0.000 0.229 28 R C 1.965 178.219 176.300 -0.077 0.000 1.110 28 R CA 1.741 57.798 56.100 -0.072 0.000 0.988 28 R CB -0.753 29.497 30.300 -0.083 0.000 0.871 28 R HN 0.507 nan 8.270 nan 0.000 0.458 29 T N 0.776 115.251 114.554 -0.132 0.000 2.732 29 T HA -0.058 4.292 4.350 -0.000 0.000 0.261 29 T C 1.370 175.938 174.700 -0.219 0.000 1.040 29 T CA 1.231 63.184 62.100 -0.246 0.000 1.145 29 T CB -0.167 68.428 68.868 -0.454 0.000 0.866 29 T HN 0.078 nan 8.240 nan 0.000 0.427 30 F N 0.746 120.698 119.950 0.005 0.000 2.234 30 F HA 0.211 4.738 4.527 0.000 0.000 0.296 30 F C 2.190 178.020 175.800 0.049 0.000 1.089 30 F CA -0.433 57.581 58.000 0.024 0.000 1.343 30 F CB -0.618 38.391 39.000 0.015 0.000 1.040 30 F HN 0.037 nan 8.300 nan 0.000 0.498 31 I N 0.927 121.623 120.570 0.210 0.000 2.264 31 I HA -0.309 3.861 4.170 -0.000 0.000 0.248 31 I C 2.264 178.474 176.117 0.155 0.000 1.111 31 I CA 1.769 63.169 61.300 0.166 0.000 1.382 31 I CB -0.587 37.458 38.000 0.075 0.000 1.060 31 I HN 0.204 nan 8.210 nan 0.000 0.418 32 K N 0.670 121.121 120.400 0.084 0.000 2.103 32 K HA -0.246 4.074 4.320 -0.000 0.000 0.204 32 K C 2.154 178.836 176.600 0.137 0.000 1.052 32 K CA 1.342 57.667 56.287 0.063 0.000 0.945 32 K CB -0.019 32.471 32.500 -0.017 0.000 0.722 32 K HN 0.063 nan 8.250 nan 0.000 0.443 33 K N 0.756 121.237 120.400 0.136 0.000 2.026 33 K HA -0.110 4.210 4.320 -0.000 0.000 0.208 33 K C 1.736 178.442 176.600 0.176 0.000 1.048 33 K CA 1.741 58.121 56.287 0.154 0.000 0.929 33 K CB -0.431 32.196 32.500 0.211 0.000 0.713 33 K HN 0.015 nan 8.250 nan 0.000 0.439 34 V N 0.408 120.448 119.914 0.210 0.000 2.255 34 V HA -0.253 3.867 4.120 -0.000 0.000 0.247 34 V C 2.200 178.390 176.094 0.160 0.000 1.051 34 V CA 2.135 64.551 62.300 0.193 0.000 1.018 34 V CB -0.841 31.139 31.823 0.261 0.000 0.641 34 V HN 0.377 nan 8.190 nan 0.000 0.445 35 Y N 1.445 121.783 120.300 0.063 0.000 2.165 35 Y HA -0.243 4.307 4.550 0.000 0.000 0.286 35 Y C 2.401 178.313 175.900 0.020 0.000 1.155 35 Y CA 1.523 59.640 58.100 0.029 0.000 1.164 35 Y CB -0.640 37.836 38.460 0.026 0.000 0.978 35 Y HN 0.145 nan 8.280 nan 0.000 0.513 36 A N 0.436 123.430 122.820 0.289 0.000 1.877 36 A HA -0.145 4.175 4.320 -0.000 0.000 0.216 36 A C 2.460 180.083 177.584 0.065 0.000 1.186 36 A CA 2.129 54.276 52.037 0.182 0.000 0.620 36 A CB -1.566 17.519 19.000 0.141 0.000 0.822 36 A HN 0.609 nan 8.150 nan 0.000 0.443 37 A N -0.024 122.831 122.820 0.058 0.000 1.877 37 A HA -0.078 4.242 4.320 -0.000 0.000 0.216 37 A C 2.043 179.611 177.584 -0.027 0.000 1.186 37 A CA 1.641 53.692 52.037 0.024 0.000 0.620 37 A CB -0.531 18.495 19.000 0.043 0.000 0.822 37 A HN 0.416 nan 8.150 nan 0.000 0.443 38 I N 0.192 120.720 120.570 -0.069 0.000 2.163 38 I HA -0.216 3.954 4.170 -0.000 0.000 0.243 38 I C 2.546 178.560 176.117 -0.171 0.000 1.085 38 I CA 1.779 62.995 61.300 -0.141 0.000 1.347 38 I CB -1.274 36.590 38.000 -0.226 0.000 1.044 38 I HN 0.513 nan 8.210 nan 0.000 0.408 39 E N 1.468 121.538 120.200 -0.217 0.000 2.085 39 E HA -0.218 4.132 4.350 -0.000 0.000 0.194 39 E C 2.158 178.712 176.600 -0.076 0.000 0.994 39 E CA 1.689 57.984 56.400 -0.174 0.000 0.801 39 E CB 0.129 29.759 29.700 -0.117 0.000 0.743 39 E HN 0.425 nan 8.360 nan 0.000 0.453 40 A N -0.218 122.576 122.820 -0.044 0.000 1.969 40 A HA 0.037 4.357 4.320 -0.000 0.000 0.218 40 A C 2.016 179.583 177.584 -0.029 0.000 1.169 40 A CA 2.150 54.174 52.037 -0.021 0.000 0.635 40 A CB -0.394 18.604 19.000 -0.003 0.000 0.810 40 A HN 0.534 nan 8.150 nan 0.000 0.445 41 G N -1.297 107.477 108.800 -0.043 0.000 2.284 41 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.201 41 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.201 41 G C -0.318 174.563 174.900 -0.031 0.000 0.998 41 G CA 0.087 45.162 45.100 -0.041 0.000 0.651 41 G HN 0.435 nan 8.290 nan 0.000 0.489 42 D N 1.594 121.981 120.400 -0.021 0.000 2.359 42 D HA 0.154 4.794 4.640 -0.000 0.000 0.273 42 D C 1.349 177.641 176.300 -0.014 0.000 1.362 42 D CA 0.562 54.556 54.000 -0.011 0.000 1.010 42 D CB 1.427 42.227 40.800 0.001 0.000 1.090 42 D HN 0.566 nan 8.370 nan 0.000 0.521 43 K N 2.619 123.009 120.400 -0.017 0.000 1.973 43 K HA -0.172 4.148 4.320 -0.000 0.000 0.210 43 K C 1.871 178.469 176.600 -0.002 0.000 1.045 43 K CA 1.114 57.390 56.287 -0.019 0.000 0.937 43 K CB -0.008 32.480 32.500 -0.020 0.000 0.721 43 K HN 0.293 nan 8.250 nan 0.000 0.438 44 A N 1.377 124.199 122.820 0.003 0.000 1.852 44 A HA -0.254 4.066 4.320 -0.000 0.000 0.217 44 A C 2.452 180.049 177.584 0.021 0.000 1.215 44 A CA 2.847 54.891 52.037 0.012 0.000 0.641 44 A CB -1.516 17.489 19.000 0.009 0.000 0.838 44 A HN 0.594 nan 8.150 nan 0.000 0.450 45 A N -0.721 122.112 122.820 0.021 0.000 1.948 45 A HA 0.072 4.392 4.320 -0.000 0.000 0.220 45 A C 2.506 180.117 177.584 0.045 0.000 1.177 45 A CA 2.654 54.709 52.037 0.030 0.000 0.636 45 A CB -1.131 17.886 19.000 0.029 0.000 0.815 45 A HN 1.271 nan 8.150 nan 0.000 0.449 46 A N 0.386 123.230 122.820 0.039 0.000 1.835 46 A HA -0.234 4.086 4.320 -0.000 0.000 0.215 46 A C 2.227 179.870 177.584 0.098 0.000 1.199 46 A CA 2.004 54.073 52.037 0.053 0.000 0.615 46 A CB -0.962 18.043 19.000 0.007 0.000 0.838 46 A HN 0.775 nan 8.150 nan 0.000 0.444 47 Q N -0.355 119.494 119.800 0.081 0.000 2.112 47 Q HA -0.262 4.078 4.340 -0.000 0.000 0.206 47 Q C 2.026 178.136 176.000 0.184 0.000 0.987 47 Q CA 1.998 57.896 55.803 0.158 0.000 0.858 47 Q CB -0.464 28.332 28.738 0.096 0.000 0.905 47 Q HN 0.648 nan 8.270 nan 0.000 0.420 48 K N 0.685 121.141 120.400 0.092 0.000 2.103 48 K HA -0.140 4.180 4.320 -0.000 0.000 0.207 48 K C 2.070 178.684 176.600 0.023 0.000 1.048 48 K CA 1.306 57.619 56.287 0.044 0.000 0.930 48 K CB -0.265 32.247 32.500 0.021 0.000 0.716 48 K HN 0.343 nan 8.250 nan 0.000 0.444 49 A N 0.280 123.135 122.820 0.059 0.000 2.014 49 A HA -0.086 4.234 4.320 -0.000 0.000 0.218 49 A C 1.849 179.481 177.584 0.080 0.000 1.163 49 A CA 0.734 52.796 52.037 0.041 0.000 0.652 49 A CB -0.603 18.460 19.000 0.105 0.000 0.808 49 A HN 0.512 nan 8.150 nan 0.000 0.449 50 F N 1.875 121.821 119.950 -0.006 0.000 2.186 50 F HA -0.145 4.382 4.527 -0.000 0.000 0.299 50 F C 1.645 177.436 175.800 -0.014 0.000 1.090 50 F CA 1.864 59.869 58.000 0.007 0.000 1.307 50 F CB -0.568 38.439 39.000 0.012 0.000 1.019 50 F HN 0.249 nan 8.300 nan 0.000 0.489 51 N N 0.681 119.259 118.700 -0.203 0.000 2.166 51 N HA -0.188 4.552 4.740 -0.000 0.000 0.186 51 N C 1.656 176.999 175.510 -0.277 0.000 1.019 51 N CA 1.528 54.394 53.050 -0.308 0.000 0.856 51 N CB -0.520 37.890 38.487 -0.129 0.000 0.993 51 N HN 0.668 nan 8.380 nan 0.000 0.426 52 E N -0.533 119.521 120.200 -0.243 0.000 2.478 52 E HA -0.093 4.257 4.350 -0.000 0.000 0.198 52 E C 1.391 177.818 176.600 -0.289 0.000 1.046 52 E CA 0.623 56.840 56.400 -0.305 0.000 0.870 52 E CB -0.001 29.421 29.700 -0.464 0.000 0.818 52 E HN 0.211 nan 8.360 nan 0.000 0.527 53 M N 0.703 120.166 119.600 -0.229 0.000 2.534 53 M HA 0.050 4.530 4.480 -0.000 0.000 0.263 53 M C 1.998 178.206 176.300 -0.154 0.000 1.152 53 M CA 0.945 56.177 55.300 -0.114 0.000 1.145 53 M CB 0.068 32.667 32.600 -0.002 0.000 1.333 53 M HN 0.204 nan 8.290 nan 0.000 0.477 54 Q N 0.554 120.171 119.800 -0.306 0.000 1.941 54 Q HA -0.101 4.239 4.340 -0.000 0.000 0.201 54 Q C -1.042 174.875 176.000 -0.140 0.000 0.982 54 Q CA 1.745 57.387 55.803 -0.268 0.000 0.839 54 Q CB -0.823 27.667 28.738 -0.414 0.000 0.904 54 Q HN 0.189 nan 8.270 nan 0.000 0.427 55 P HA -0.154 nan 4.420 nan 0.000 0.218 55 P C 1.141 178.408 177.300 -0.056 0.000 1.148 55 P CA 0.962 64.011 63.100 -0.085 0.000 0.822 55 P CB -0.068 31.578 31.700 -0.090 0.000 0.784 56 I N -0.782 119.754 120.570 -0.057 0.000 2.315 56 I HA -0.145 4.025 4.170 -0.000 0.000 0.248 56 I C 2.018 178.143 176.117 0.013 0.000 1.117 56 I CA 1.358 62.649 61.300 -0.015 0.000 1.404 56 I CB -0.771 37.234 38.000 0.007 0.000 1.071 56 I HN -0.195 nan 8.210 nan 0.000 0.419 57 V N 0.207 120.131 119.914 0.017 0.000 2.871 57 V HA -0.141 3.979 4.120 -0.000 0.000 0.256 57 V C 1.818 177.929 176.094 0.028 0.000 1.082 57 V CA 1.896 64.231 62.300 0.057 0.000 1.105 57 V CB -0.629 31.256 31.823 0.104 0.000 0.713 57 V HN 0.403 nan 8.190 nan 0.000 0.473 58 D N -0.265 120.134 120.400 -0.001 0.000 2.194 58 D HA -0.066 4.574 4.640 -0.000 0.000 0.204 58 D C 2.291 178.585 176.300 -0.010 0.000 0.964 58 D CA 0.806 54.801 54.000 -0.009 0.000 0.846 58 D CB -0.048 40.738 40.800 -0.024 0.000 0.962 58 D HN 0.426 nan 8.370 nan 0.000 0.490 59 R N 0.581 121.075 120.500 -0.011 0.000 2.090 59 R HA -0.029 4.311 4.340 -0.000 0.000 0.228 59 R C 2.280 178.572 176.300 -0.012 0.000 1.110 59 R CA 0.754 56.847 56.100 -0.011 0.000 0.973 59 R CB -0.053 30.241 30.300 -0.009 0.000 0.869 59 R HN 0.262 nan 8.270 nan 0.000 0.440 60 Q N -0.228 119.568 119.800 -0.006 0.000 2.226 60 Q HA -0.087 4.253 4.340 -0.000 0.000 0.204 60 Q C 1.937 177.903 176.000 -0.056 0.000 0.975 60 Q CA 1.367 57.159 55.803 -0.018 0.000 0.866 60 Q CB 0.023 28.767 28.738 0.010 0.000 0.915 60 Q HN 0.332 nan 8.270 nan 0.000 0.440 61 A N 0.758 123.557 122.820 -0.036 0.000 2.016 61 A HA 0.055 4.375 4.320 -0.000 0.000 0.217 61 A C 2.262 179.823 177.584 -0.038 0.000 1.162 61 A CA 1.050 53.063 52.037 -0.039 0.000 0.662 61 A CB -0.465 18.532 19.000 -0.006 0.000 0.812 61 A HN 0.364 nan 8.150 nan 0.000 0.450 62 A N -0.455 122.348 122.820 -0.029 0.000 1.908 62 A HA -0.034 4.286 4.320 -0.000 0.000 0.218 62 A C 1.404 178.969 177.584 -0.032 0.000 1.181 62 A CA 1.751 53.776 52.037 -0.019 0.000 0.627 62 A CB -0.174 18.818 19.000 -0.014 0.000 0.818 62 A HN 0.448 nan 8.150 nan 0.000 0.445 63 K N -2.370 117.993 120.400 -0.061 0.000 2.450 63 K HA 0.543 4.863 4.320 -0.000 0.000 0.248 63 K C 0.886 177.363 176.600 -0.204 0.000 1.056 63 K CA 0.146 56.384 56.287 -0.082 0.000 0.974 63 K CB 0.173 32.639 32.500 -0.057 0.000 1.334 63 K HN 0.027 nan 8.250 nan 0.000 0.516 64 G N 0.578 109.250 108.800 -0.213 0.000 3.414 64 G HA2 0.111 4.071 3.960 -0.000 0.000 0.258 64 G HA3 0.111 4.071 3.960 -0.000 0.000 0.258 64 G C 0.423 175.082 174.900 -0.403 0.000 1.348 64 G CA 0.127 44.960 45.100 -0.445 0.000 1.319 64 G HN 0.268 nan 8.290 nan 0.000 0.555 65 L N -0.848 120.189 121.223 -0.311 0.000 2.116 65 L HA 0.266 4.606 4.340 -0.000 0.000 0.200 65 L C 2.250 179.039 176.870 -0.134 0.000 1.084 65 L CA 0.577 55.327 54.840 -0.151 0.000 0.766 65 L CB -0.115 41.902 42.059 -0.069 0.000 0.930 65 L HN 0.315 nan 8.230 nan 0.000 0.453 66 I N -2.818 117.664 120.570 -0.147 0.000 4.244 66 I HA 0.177 4.347 4.170 -0.000 0.000 0.318 66 I C 0.113 176.233 176.117 0.005 0.000 1.282 66 I CA 0.081 61.356 61.300 -0.041 0.000 1.276 66 I CB 0.288 38.294 38.000 0.011 0.000 1.183 66 I HN 0.172 nan 8.210 nan 0.000 0.431 67 H N -0.168 118.896 119.070 -0.010 0.000 4.716 67 H HA -0.183 4.373 4.556 -0.000 0.000 0.254 67 H C 1.024 176.332 175.328 -0.032 0.000 0.526 67 H CA 0.701 56.738 56.048 -0.018 0.000 0.674 67 H CB -0.343 29.409 29.762 -0.018 0.000 0.898 67 H HN -0.026 nan 8.280 nan 0.000 0.304 68 K N 1.439 121.921 120.400 0.138 0.000 1.980 68 K HA -0.197 4.123 4.320 -0.000 0.000 0.231 68 K C 1.799 178.405 176.600 0.010 0.000 1.018 68 K CA 1.529 57.846 56.287 0.050 0.000 1.063 68 K CB -0.892 31.628 32.500 0.034 0.000 0.731 68 K HN 0.579 nan 8.250 nan 0.000 0.456 69 N N 1.204 119.903 118.700 -0.002 0.000 2.122 69 N HA -0.339 4.401 4.740 -0.000 0.000 0.190 69 N C 1.719 177.185 175.510 -0.073 0.000 0.966 69 N CA 2.484 55.518 53.050 -0.027 0.000 0.891 69 N CB -0.422 38.050 38.487 -0.026 0.000 1.065 69 N HN 0.328 nan 8.380 nan 0.000 0.704 70 K N 0.242 120.583 120.400 -0.099 0.000 2.228 70 K HA -0.165 4.155 4.320 -0.000 0.000 0.205 70 K C 1.931 178.256 176.600 -0.458 0.000 1.045 70 K CA 1.588 57.723 56.287 -0.253 0.000 0.931 70 K CB -0.263 32.127 32.500 -0.183 0.000 0.727 70 K HN 0.391 nan 8.250 nan 0.000 0.458 71 A N 0.651 123.341 122.820 -0.217 0.000 1.872 71 A HA -0.006 4.314 4.320 -0.000 0.000 0.214 71 A C 2.306 179.845 177.584 -0.075 0.000 1.187 71 A CA 1.524 53.479 52.037 -0.137 0.000 0.614 71 A CB -0.722 18.258 19.000 -0.035 0.000 0.826 71 A HN 0.450 nan 8.150 nan 0.000 0.442 72 A N -0.238 122.552 122.820 -0.051 0.000 1.933 72 A HA -0.146 4.174 4.320 -0.000 0.000 0.218 72 A C 2.235 179.824 177.584 0.009 0.000 1.175 72 A CA 1.642 53.676 52.037 -0.005 0.000 0.628 72 A CB -0.519 18.480 19.000 -0.002 0.000 0.814 72 A HN 0.559 nan 8.150 nan 0.000 0.444 73 R N -0.715 119.759 120.500 -0.042 0.000 2.080 73 R HA -0.217 4.123 4.340 -0.000 0.000 0.236 73 R C 2.027 178.396 176.300 0.115 0.000 1.137 73 R CA 2.138 58.240 56.100 0.003 0.000 0.943 73 R CB -0.627 29.641 30.300 -0.054 0.000 0.846 73 R HN 0.784 nan 8.270 nan 0.000 0.431 74 H N -0.123 118.981 119.070 0.057 0.000 2.319 74 H HA -0.119 4.437 4.556 -0.000 0.000 0.299 74 H C 2.254 177.642 175.328 0.100 0.000 1.092 74 H CA 1.711 57.801 56.048 0.071 0.000 1.302 74 H CB 0.076 29.874 29.762 0.059 0.000 1.373 74 H HN 0.270 nan 8.280 nan 0.000 0.497 75 K N 0.592 121.120 120.400 0.215 0.000 2.032 75 K HA -0.139 4.181 4.320 -0.000 0.000 0.209 75 K C 2.559 179.284 176.600 0.209 0.000 1.048 75 K CA 1.023 57.423 56.287 0.189 0.000 0.927 75 K CB -0.118 32.451 32.500 0.115 0.000 0.712 75 K HN 0.227 nan 8.250 nan 0.000 0.441 76 A N 2.091 125.001 122.820 0.150 0.000 1.873 76 A HA -0.174 4.146 4.320 -0.000 0.000 0.215 76 A C 1.858 179.515 177.584 0.120 0.000 1.186 76 A CA 1.520 53.628 52.037 0.120 0.000 0.616 76 A CB -0.466 18.584 19.000 0.083 0.000 0.823 76 A HN 0.241 nan 8.150 nan 0.000 0.442 77 N N 0.100 118.881 118.700 0.136 0.000 2.084 77 N HA -0.126 4.614 4.740 -0.000 0.000 0.190 77 N C 1.823 177.414 175.510 0.136 0.000 1.030 77 N CA 1.362 54.487 53.050 0.125 0.000 0.849 77 N CB -0.530 38.038 38.487 0.136 0.000 1.012 77 N HN 0.520 nan 8.380 nan 0.000 0.423 78 L N 0.824 122.159 121.223 0.187 0.000 1.970 78 L HA -0.186 4.154 4.340 -0.000 0.000 0.212 78 L C 2.426 179.356 176.870 0.100 0.000 1.071 78 L CA 1.556 56.529 54.840 0.222 0.000 0.751 78 L CB -0.665 41.620 42.059 0.377 0.000 0.889 78 L HN 0.172 nan 8.230 nan 0.000 0.432 79 T N -0.994 113.622 114.554 0.104 0.000 2.929 79 T HA -0.119 4.231 4.350 -0.000 0.000 0.271 79 T C 1.550 176.177 174.700 -0.122 0.000 1.085 79 T CA 1.191 63.179 62.100 -0.187 0.000 1.125 79 T CB -0.064 68.820 68.868 0.028 0.000 0.874 79 T HN 0.532 nan 8.240 nan 0.000 0.494 80 A N 0.201 123.012 122.820 -0.013 0.000 2.021 80 A HA 0.092 4.412 4.320 -0.000 0.000 0.216 80 A C 2.203 179.780 177.584 -0.012 0.000 1.163 80 A CA 0.870 52.904 52.037 -0.006 0.000 0.676 80 A CB -0.247 18.773 19.000 0.033 0.000 0.818 80 A HN 0.644 nan 8.150 nan 0.000 0.453 81 Q N -0.406 119.402 119.800 0.014 0.000 2.302 81 Q HA 0.068 4.408 4.340 -0.000 0.000 0.202 81 Q C 2.000 177.927 176.000 -0.122 0.000 0.936 81 Q CA 1.107 56.929 55.803 0.032 0.000 0.886 81 Q CB -0.199 28.693 28.738 0.258 0.000 0.986 81 Q HN 0.928 nan 8.270 nan 0.000 0.487 82 I N -0.230 120.242 120.570 -0.163 0.000 2.333 82 I HA -0.109 4.061 4.170 -0.000 0.000 0.246 82 I C 1.922 177.909 176.117 -0.217 0.000 1.106 82 I CA 1.105 62.260 61.300 -0.242 0.000 1.411 82 I CB -0.594 37.184 38.000 -0.370 0.000 1.082 82 I HN 0.088 nan 8.210 nan 0.000 0.420 83 N N 2.204 120.787 118.700 -0.196 0.000 2.512 83 N HA -0.209 4.531 4.740 -0.000 0.000 0.183 83 N C 1.526 176.972 175.510 -0.107 0.000 1.073 83 N CA 1.158 54.122 53.050 -0.144 0.000 0.911 83 N CB -0.103 38.312 38.487 -0.121 0.000 0.964 83 N HN 0.441 nan 8.380 nan 0.000 0.447 84 K N 1.087 121.422 120.400 -0.108 0.000 2.057 84 K HA 0.153 4.473 4.320 -0.000 0.000 0.209 84 K C 1.872 178.410 176.600 -0.104 0.000 1.028 84 K CA 0.569 56.805 56.287 -0.085 0.000 0.950 84 K CB -0.607 31.856 32.500 -0.063 0.000 0.784 84 K HN -0.001 nan 8.250 nan 0.000 0.448 85 L N 1.382 122.512 121.223 -0.155 0.000 2.261 85 L HA 0.035 4.375 4.340 -0.000 0.000 0.216 85 L C 1.132 177.918 176.870 -0.139 0.000 1.114 85 L CA 1.271 56.008 54.840 -0.172 0.000 0.777 85 L CB -1.274 40.601 42.059 -0.307 0.000 0.910 85 L HN 0.292 nan 8.230 nan 0.000 0.440 86 A N 0.000 122.739 122.820 -0.135 0.000 2.254 86 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 86 A CA 0.000 51.974 52.037 -0.104 0.000 0.836 86 A CB 0.000 18.934 19.000 -0.110 0.000 0.831 86 A HN 0.000 nan 8.150 nan 0.000 0.486