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 1vql_1_X DATA FIRST_RESID 7 DATA SEQUENCE ERVVTIPLRD ARAEPNHKRA DKAMILIREH LAKHFSVDED AVRLDPSINE DATA SEQUENCE AAWARGRANT PSKIRVRAAR FEEEGEAIVE AE 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 7 E HA 0.000 nan 4.350 nan 0.000 0.291 7 E C 0.000 176.721 176.600 0.202 0.000 1.382 7 E CA 0.000 56.527 56.400 0.212 0.000 0.976 7 E CB 0.000 29.783 29.700 0.138 0.000 0.812 8 R N 2.577 123.224 120.500 0.246 0.000 2.690 8 R HA 0.485 4.825 4.340 0.000 0.000 0.269 8 R C -1.955 174.459 176.300 0.190 0.000 1.037 8 R CA -0.683 55.534 56.100 0.195 0.000 0.877 8 R CB 1.469 31.877 30.300 0.180 0.000 1.255 8 R HN 0.228 nan 8.270 nan 0.000 0.467 9 V N 2.730 122.716 119.914 0.119 0.000 2.407 9 V HA 0.471 4.591 4.120 0.000 0.000 0.278 9 V C -0.313 175.832 176.094 0.085 0.000 1.037 9 V CA -0.403 61.951 62.300 0.089 0.000 0.900 9 V CB 1.391 33.244 31.823 0.051 0.000 0.983 9 V HN 0.492 nan 8.190 nan 0.000 0.459 10 V N 3.514 123.480 119.914 0.086 0.000 2.914 10 V HA 0.505 4.625 4.120 0.000 0.000 0.314 10 V C 0.020 176.103 176.094 -0.018 0.000 1.084 10 V CA -0.592 61.740 62.300 0.053 0.000 0.963 10 V CB 2.656 34.560 31.823 0.134 0.000 1.025 10 V HN 0.834 nan 8.190 nan 0.000 0.432 11 T N 5.342 119.861 114.554 -0.058 0.000 2.801 11 T HA 0.497 4.847 4.350 0.000 0.000 0.306 11 T C -0.301 174.280 174.700 -0.198 0.000 1.020 11 T CA -0.215 61.828 62.100 -0.093 0.000 0.948 11 T CB 0.126 68.960 68.868 -0.056 0.000 0.962 11 T HN 0.291 nan 8.240 nan 0.000 0.465 12 I N 6.816 127.225 120.570 -0.268 0.000 2.325 12 I HA 0.305 4.475 4.170 0.000 0.000 0.291 12 I C -2.024 173.969 176.117 -0.208 0.000 1.019 12 I CA -3.730 57.314 61.300 -0.426 0.000 1.302 12 I CB 0.449 38.200 38.000 -0.414 0.000 1.401 12 I HN 0.294 nan 8.210 nan 0.000 0.485 13 P HA 0.309 nan 4.420 nan 0.000 0.285 13 P C -0.156 177.121 177.300 -0.038 0.000 1.259 13 P CA -0.348 62.719 63.100 -0.055 0.000 0.794 13 P CB 1.716 33.411 31.700 -0.008 0.000 0.940 14 L N 3.298 124.499 121.223 -0.036 0.000 3.014 14 L HA 0.269 4.609 4.340 0.000 0.000 0.263 14 L C 2.308 179.162 176.870 -0.027 0.000 1.207 14 L CA -0.277 54.544 54.840 -0.032 0.000 1.017 14 L CB -0.296 41.734 42.059 -0.048 0.000 1.360 14 L HN 0.334 nan 8.230 nan 0.000 0.560 15 R N -0.977 119.513 120.500 -0.017 0.000 2.159 15 R HA -0.145 4.195 4.340 0.000 0.000 0.237 15 R C 0.679 176.971 176.300 -0.013 0.000 1.131 15 R CA 1.467 57.558 56.100 -0.015 0.000 0.982 15 R CB -0.361 29.934 30.300 -0.007 0.000 0.868 15 R HN 0.161 nan 8.270 nan 0.000 0.453 16 D N 1.109 121.505 120.400 -0.006 0.000 2.371 16 D HA 0.020 4.660 4.640 0.000 0.000 0.221 16 D C 1.571 177.860 176.300 -0.018 0.000 0.986 16 D CA 1.062 55.059 54.000 -0.005 0.000 0.899 16 D CB 0.253 41.059 40.800 0.010 0.000 0.902 16 D HN 0.480 nan 8.370 nan 0.000 0.530 17 A N 0.498 123.300 122.820 -0.031 0.000 2.066 17 A HA -0.101 4.219 4.320 0.000 0.000 0.218 17 A C 2.029 179.581 177.584 -0.054 0.000 1.157 17 A CA 0.474 52.480 52.037 -0.052 0.000 0.670 17 A CB -0.228 18.729 19.000 -0.073 0.000 0.804 17 A HN 0.105 nan 8.150 nan 0.000 0.453 18 R N -0.298 120.178 120.500 -0.041 0.000 2.293 18 R HA -0.025 4.315 4.340 0.000 0.000 0.219 18 R C 2.080 178.362 176.300 -0.030 0.000 1.091 18 R CA 0.803 56.881 56.100 -0.036 0.000 1.004 18 R CB -0.329 29.956 30.300 -0.026 0.000 0.865 18 R HN 0.503 nan 8.270 nan 0.000 0.469 19 A N 0.982 123.785 122.820 -0.028 0.000 2.014 19 A HA -0.092 4.228 4.320 0.000 0.000 0.218 19 A C 0.966 178.532 177.584 -0.029 0.000 1.163 19 A CA 0.447 52.471 52.037 -0.022 0.000 0.652 19 A CB 0.003 18.993 19.000 -0.016 0.000 0.808 19 A HN 0.199 nan 8.150 nan 0.000 0.449 20 E N 0.656 120.828 120.200 -0.046 0.000 2.318 20 E HA 0.372 4.722 4.350 0.000 0.000 0.265 20 E C -2.516 174.038 176.600 -0.076 0.000 1.069 20 E CA -2.553 53.808 56.400 -0.064 0.000 0.893 20 E CB 0.642 30.290 29.700 -0.087 0.000 1.076 20 E HN 0.115 nan 8.360 nan 0.000 0.414 21 P HA -0.028 nan 4.420 nan 0.000 0.266 21 P C -0.193 177.036 177.300 -0.119 0.000 1.195 21 P CA 0.013 63.073 63.100 -0.067 0.000 0.768 21 P CB 0.583 32.264 31.700 -0.032 0.000 0.838 22 N N 1.905 120.594 118.700 -0.020 0.000 2.137 22 N HA -0.195 4.545 4.740 0.000 0.000 0.190 22 N C 1.633 177.120 175.510 -0.039 0.000 1.017 22 N CA 1.431 54.466 53.050 -0.025 0.000 0.859 22 N CB -0.940 37.557 38.487 0.018 0.000 1.002 22 N HN 0.670 nan 8.380 nan 0.000 0.428 23 H N 0.084 119.130 119.070 -0.041 0.000 2.567 23 H HA 0.120 4.676 4.556 0.000 0.000 0.276 23 H C 0.072 175.363 175.328 -0.061 0.000 1.016 23 H CA 0.689 56.712 56.048 -0.040 0.000 1.186 23 H CB -0.055 29.698 29.762 -0.015 0.000 1.351 23 H HN 0.200 nan 8.280 nan 0.000 0.605 24 K N 0.578 120.708 120.400 -0.449 0.000 2.592 24 K HA 0.256 4.576 4.320 0.000 0.000 0.203 24 K C 1.506 177.929 176.600 -0.295 0.000 1.070 24 K CA -0.321 55.744 56.287 -0.371 0.000 1.062 24 K CB 0.930 33.173 32.500 -0.428 0.000 0.814 24 K HN 0.045 nan 8.250 nan 0.000 0.502 25 R N 1.014 121.353 120.500 -0.267 0.000 2.083 25 R HA -0.131 4.209 4.340 0.000 0.000 0.237 25 R C 2.286 178.394 176.300 -0.319 0.000 1.137 25 R CA 1.730 57.688 56.100 -0.238 0.000 0.951 25 R CB -0.456 29.732 30.300 -0.188 0.000 0.851 25 R HN 0.225 nan 8.270 nan 0.000 0.434 26 A N 1.840 124.347 122.820 -0.523 0.000 1.903 26 A HA -0.279 4.041 4.320 0.000 0.000 0.219 26 A C 1.532 178.781 177.584 -0.560 0.000 1.191 26 A CA 2.311 53.853 52.037 -0.825 0.000 0.638 26 A CB -0.666 17.213 19.000 -1.867 0.000 0.823 26 A HN 0.288 nan 8.150 nan 0.000 0.451 27 D N -0.724 119.437 120.400 -0.398 0.000 2.092 27 D HA -0.143 4.497 4.640 0.000 0.000 0.193 27 D C 1.935 178.196 176.300 -0.064 0.000 0.994 27 D CA 1.722 55.671 54.000 -0.084 0.000 0.828 27 D CB -0.207 40.581 40.800 -0.021 0.000 0.963 27 D HN 0.390 nan 8.370 nan 0.000 0.450 28 K N 0.768 121.105 120.400 -0.105 0.000 2.147 28 K HA 0.015 4.335 4.320 0.000 0.000 0.205 28 K C 1.734 178.300 176.600 -0.056 0.000 1.049 28 K CA 1.140 57.387 56.287 -0.067 0.000 0.936 28 K CB -0.489 31.964 32.500 -0.078 0.000 0.722 28 K HN 0.098 nan 8.250 nan 0.000 0.446 29 A N 0.314 123.078 122.820 -0.093 0.000 1.845 29 A HA -0.179 4.141 4.320 0.000 0.000 0.215 29 A C 2.153 179.722 177.584 -0.024 0.000 1.195 29 A CA 2.014 54.007 52.037 -0.072 0.000 0.616 29 A CB -0.621 18.308 19.000 -0.120 0.000 0.832 29 A HN 0.370 nan 8.150 nan 0.000 0.443 30 M N -0.258 119.341 119.600 -0.003 0.000 2.337 30 M HA -0.070 4.410 4.480 0.000 0.000 0.261 30 M C 1.685 178.011 176.300 0.043 0.000 1.067 30 M CA 1.248 56.580 55.300 0.052 0.000 1.074 30 M CB -0.612 32.065 32.600 0.128 0.000 1.395 30 M HN 0.481 nan 8.290 nan 0.000 0.431 31 I N -1.651 118.936 120.570 0.028 0.000 2.339 31 I HA -0.250 3.920 4.170 0.000 0.000 0.245 31 I C 1.933 178.072 176.117 0.038 0.000 1.096 31 I CA 0.769 62.087 61.300 0.031 0.000 1.408 31 I CB -0.376 37.636 38.000 0.020 0.000 1.092 31 I HN 0.191 nan 8.210 nan 0.000 0.423 32 L N 0.664 121.906 121.223 0.031 0.000 2.079 32 L HA -0.241 4.099 4.340 0.000 0.000 0.210 32 L C 2.525 179.446 176.870 0.086 0.000 1.081 32 L CA 1.536 56.409 54.840 0.054 0.000 0.752 32 L CB -0.496 41.584 42.059 0.034 0.000 0.896 32 L HN 0.240 nan 8.230 nan 0.000 0.433 33 I N -0.555 120.047 120.570 0.053 0.000 2.226 33 I HA -0.306 3.864 4.170 0.000 0.000 0.245 33 I C 2.862 179.032 176.117 0.088 0.000 1.100 33 I CA 1.251 62.583 61.300 0.053 0.000 1.374 33 I CB -0.326 37.686 38.000 0.019 0.000 1.057 33 I HN 0.255 nan 8.210 nan 0.000 0.413 34 R N 1.173 121.714 120.500 0.067 0.000 2.092 34 R HA -0.163 4.177 4.340 0.000 0.000 0.231 34 R C 2.063 178.413 176.300 0.082 0.000 1.119 34 R CA 1.462 57.597 56.100 0.059 0.000 0.970 34 R CB -0.027 30.295 30.300 0.038 0.000 0.864 34 R HN 0.421 nan 8.270 nan 0.000 0.440 35 E N -0.784 119.472 120.200 0.093 0.000 2.107 35 E HA -0.215 4.135 4.350 0.000 0.000 0.191 35 E C 1.933 178.618 176.600 0.142 0.000 0.982 35 E CA 0.786 57.240 56.400 0.090 0.000 0.809 35 E CB -0.272 29.470 29.700 0.071 0.000 0.756 35 E HN 0.462 nan 8.360 nan 0.000 0.459 36 H N 1.426 120.565 119.070 0.114 0.000 2.321 36 H HA -0.069 4.487 4.556 0.000 0.000 0.300 36 H C 2.163 177.675 175.328 0.306 0.000 1.087 36 H CA 1.292 57.472 56.048 0.221 0.000 1.319 36 H CB -0.017 29.839 29.762 0.156 0.000 1.379 36 H HN 0.113 nan 8.280 nan 0.000 0.501 37 L N 0.164 121.621 121.223 0.389 0.000 2.056 37 L HA -0.125 4.215 4.340 0.000 0.000 0.207 37 L C 3.159 180.202 176.870 0.288 0.000 1.078 37 L CA 1.014 56.070 54.840 0.359 0.000 0.749 37 L CB -0.621 41.502 42.059 0.106 0.000 0.901 37 L HN 0.235 nan 8.230 nan 0.000 0.433 38 A N 0.157 123.067 122.820 0.150 0.000 1.908 38 A HA -0.273 4.047 4.320 0.000 0.000 0.218 38 A C 2.440 180.068 177.584 0.074 0.000 1.181 38 A CA 2.190 54.281 52.037 0.090 0.000 0.627 38 A CB -0.480 18.547 19.000 0.044 0.000 0.818 38 A HN 0.373 nan 8.150 nan 0.000 0.445 39 K N -1.250 119.166 120.400 0.026 0.000 1.991 39 K HA -0.164 4.156 4.320 0.000 0.000 0.207 39 K C 1.821 178.310 176.600 -0.185 0.000 1.045 39 K CA 1.351 57.562 56.287 -0.126 0.000 0.937 39 K CB -0.413 31.924 32.500 -0.272 0.000 0.720 39 K HN 0.642 nan 8.250 nan 0.000 0.438 40 H N -1.278 117.771 119.070 -0.036 0.000 2.545 40 H HA -0.062 4.494 4.556 0.000 0.000 0.282 40 H C 0.634 175.845 175.328 -0.196 0.000 1.020 40 H CA 0.905 56.887 56.048 -0.110 0.000 1.243 40 H CB 0.172 29.859 29.762 -0.125 0.000 1.377 40 H HN 0.203 nan 8.280 nan 0.000 0.581 41 F N -0.003 119.980 119.950 0.055 0.000 2.683 41 F HA 0.167 4.694 4.527 0.000 0.000 0.306 41 F C 0.724 176.521 175.800 -0.005 0.000 1.102 41 F CA -0.249 57.770 58.000 0.032 0.000 1.244 41 F CB 0.525 39.545 39.000 0.033 0.000 1.029 41 F HN -0.268 nan 8.300 nan 0.000 0.545 42 S N 1.002 116.753 115.700 0.085 0.000 3.405 42 S HA -0.107 4.363 4.470 0.000 0.000 0.373 42 S C -0.280 174.348 174.600 0.047 0.000 0.939 42 S CA 0.239 58.457 58.200 0.031 0.000 1.295 42 S CB -1.465 61.737 63.200 0.003 0.000 0.919 42 S HN 0.116 nan 8.310 nan 0.000 0.535 43 V N 0.562 120.507 119.914 0.050 0.000 3.114 43 V HA 0.417 4.537 4.120 0.000 0.000 0.308 43 V C -0.207 175.892 176.094 0.010 0.000 1.168 43 V CA -1.243 61.072 62.300 0.025 0.000 1.015 43 V CB 2.282 34.117 31.823 0.020 0.000 1.050 43 V HN 0.365 nan 8.190 nan 0.000 0.433 44 D N 1.018 121.415 120.400 -0.005 0.000 2.382 44 D HA 0.240 4.880 4.640 0.000 0.000 0.245 44 D C 1.176 177.472 176.300 -0.007 0.000 1.120 44 D CA -0.029 53.968 54.000 -0.007 0.000 0.890 44 D CB 1.065 41.859 40.800 -0.011 0.000 1.201 44 D HN 0.624 nan 8.370 nan 0.000 0.433 45 E N 1.031 121.231 120.200 -0.001 0.000 2.160 45 E HA -0.222 4.128 4.350 0.000 0.000 0.195 45 E C 0.686 177.282 176.600 -0.007 0.000 0.991 45 E CA 1.212 57.613 56.400 0.002 0.000 0.810 45 E CB -0.034 29.671 29.700 0.008 0.000 0.742 45 E HN 0.517 nan 8.360 nan 0.000 0.466 46 D N 0.846 121.240 120.400 -0.010 0.000 2.218 46 D HA -0.109 4.531 4.640 0.000 0.000 0.204 46 D C 1.643 177.928 176.300 -0.025 0.000 0.976 46 D CA 1.202 55.195 54.000 -0.013 0.000 0.853 46 D CB 0.003 40.797 40.800 -0.011 0.000 0.939 46 D HN 0.212 nan 8.370 nan 0.000 0.481 47 A N 0.284 123.084 122.820 -0.034 0.000 2.218 47 A HA 0.152 4.472 4.320 0.000 0.000 0.209 47 A C 0.772 178.308 177.584 -0.081 0.000 1.168 47 A CA -0.068 51.935 52.037 -0.058 0.000 0.804 47 A CB 0.242 19.204 19.000 -0.063 0.000 0.834 47 A HN 0.060 nan 8.150 nan 0.000 0.482 48 V N 1.330 121.207 119.914 -0.062 0.000 2.432 48 V HA 0.291 4.411 4.120 0.000 0.000 0.271 48 V C 0.405 176.462 176.094 -0.061 0.000 1.046 48 V CA -0.357 61.898 62.300 -0.075 0.000 0.945 48 V CB 0.735 32.530 31.823 -0.046 0.000 0.992 48 V HN 0.587 nan 8.190 nan 0.000 0.471 49 R N 6.042 126.496 120.500 -0.077 0.000 2.295 49 R HA 0.596 4.936 4.340 0.000 0.000 0.324 49 R C -1.343 174.932 176.300 -0.043 0.000 0.968 49 R CA -0.573 55.497 56.100 -0.050 0.000 0.837 49 R CB 0.879 31.152 30.300 -0.046 0.000 1.133 49 R HN 0.694 nan 8.270 nan 0.000 0.450 50 L N 3.961 125.170 121.223 -0.022 0.000 2.264 50 L HA 0.294 4.634 4.340 0.000 0.000 0.289 50 L C -0.111 176.756 176.870 -0.006 0.000 1.044 50 L CA -0.866 53.966 54.840 -0.013 0.000 0.807 50 L CB 1.379 43.441 42.059 0.005 0.000 1.192 50 L HN 0.754 nan 8.230 nan 0.000 0.425 51 D N 4.978 125.374 120.400 -0.007 0.000 2.424 51 D HA 0.098 4.738 4.640 0.000 0.000 0.244 51 D C -1.543 174.759 176.300 0.003 0.000 1.134 51 D CA -1.166 52.834 54.000 -0.002 0.000 0.881 51 D CB 1.409 42.209 40.800 0.000 0.000 1.191 51 D HN 0.245 nan 8.370 nan 0.000 0.445 52 P HA -0.270 nan 4.420 nan 0.000 0.218 52 P C 1.167 178.471 177.300 0.007 0.000 1.147 52 P CA 1.574 64.671 63.100 -0.005 0.000 0.827 52 P CB -0.034 31.656 31.700 -0.016 0.000 0.778 53 S N -0.976 114.729 115.700 0.008 0.000 2.374 53 S HA -0.210 4.260 4.470 0.000 0.000 0.227 53 S C 1.901 176.518 174.600 0.027 0.000 1.037 53 S CA 1.444 59.653 58.200 0.014 0.000 1.024 53 S CB -1.686 61.520 63.200 0.010 0.000 0.861 53 S HN 0.138 nan 8.310 nan 0.000 0.456 54 I N 2.326 122.912 120.570 0.027 0.000 2.315 54 I HA -0.136 4.034 4.170 0.000 0.000 0.248 54 I C 2.777 178.941 176.117 0.079 0.000 1.117 54 I CA 1.372 62.696 61.300 0.039 0.000 1.404 54 I CB -0.629 37.387 38.000 0.026 0.000 1.071 54 I HN 0.339 nan 8.210 nan 0.000 0.419 55 N N 1.396 120.147 118.700 0.086 0.000 2.084 55 N HA -0.226 4.514 4.740 0.000 0.000 0.190 55 N C 1.740 177.372 175.510 0.204 0.000 1.030 55 N CA 1.726 54.868 53.050 0.152 0.000 0.849 55 N CB -0.058 38.457 38.487 0.047 0.000 1.012 55 N HN 0.295 nan 8.380 nan 0.000 0.423 56 E N -0.525 119.734 120.200 0.098 0.000 2.153 56 E HA -0.102 4.248 4.350 0.000 0.000 0.194 56 E C 1.853 178.527 176.600 0.123 0.000 0.988 56 E CA 0.957 57.416 56.400 0.097 0.000 0.811 56 E CB -0.156 29.567 29.700 0.039 0.000 0.746 56 E HN 0.512 nan 8.360 nan 0.000 0.466 57 A N 1.354 124.232 122.820 0.097 0.000 1.873 57 A HA -0.058 4.262 4.320 0.000 0.000 0.215 57 A C 2.378 180.009 177.584 0.079 0.000 1.186 57 A CA 1.535 53.614 52.037 0.070 0.000 0.616 57 A CB -0.594 18.431 19.000 0.042 0.000 0.823 57 A HN 0.291 nan 8.150 nan 0.000 0.442 58 A N -1.871 121.011 122.820 0.104 0.000 1.969 58 A HA -0.090 4.230 4.320 0.000 0.000 0.218 58 A C 1.728 179.317 177.584 0.009 0.000 1.169 58 A CA 1.216 53.275 52.037 0.037 0.000 0.635 58 A CB -0.717 18.295 19.000 0.020 0.000 0.810 58 A HN 0.725 nan 8.150 nan 0.000 0.445 59 W N -0.586 120.709 121.300 -0.008 0.000 3.290 59 W HA 0.425 5.085 4.660 0.000 0.000 0.287 59 W C 2.227 178.744 176.519 -0.003 0.000 1.288 59 W CA -0.019 57.323 57.345 -0.005 0.000 1.725 59 W CB -0.128 29.330 29.460 -0.004 0.000 1.103 59 W HN 0.389 nan 8.180 nan 0.000 0.670 60 A N 1.155 124.080 122.820 0.175 0.000 1.915 60 A HA -0.255 4.065 4.320 0.000 0.000 0.220 60 A C 1.875 179.509 177.584 0.083 0.000 1.198 60 A CA 1.655 53.756 52.037 0.107 0.000 0.647 60 A CB -0.501 18.537 19.000 0.063 0.000 0.825 60 A HN 0.364 nan 8.150 nan 0.000 0.456 61 R N -0.930 119.603 120.500 0.056 0.000 2.586 61 R HA 0.396 4.736 4.340 0.000 0.000 0.306 61 R C 0.735 177.061 176.300 0.043 0.000 1.079 61 R CA 0.346 56.468 56.100 0.037 0.000 1.083 61 R CB -0.236 30.069 30.300 0.007 0.000 1.306 61 R HN 0.762 nan 8.270 nan 0.000 0.567 62 G N 1.067 109.926 108.800 0.098 0.000 2.685 62 G HA2 -0.288 3.672 3.960 0.000 0.000 0.387 62 G HA3 -0.288 3.672 3.960 0.000 0.000 0.387 62 G C -0.078 174.832 174.900 0.016 0.000 1.324 62 G CA -0.333 44.842 45.100 0.126 0.000 0.878 62 G HN 0.322 nan 8.290 nan 0.000 0.527 63 R N -0.060 120.439 120.500 -0.003 0.000 2.276 63 R HA 0.284 4.624 4.340 0.000 0.000 0.203 63 R C 2.476 178.618 176.300 -0.263 0.000 1.017 63 R CA 1.947 57.862 56.100 -0.309 0.000 1.010 63 R CB -0.345 29.903 30.300 -0.086 0.000 0.900 63 R HN 0.936 nan 8.270 nan 0.000 0.469 64 A N -0.297 122.451 122.820 -0.121 0.000 2.288 64 A HA 0.176 4.496 4.320 0.000 0.000 0.216 64 A C -0.024 177.505 177.584 -0.093 0.000 1.199 64 A CA -0.154 51.826 52.037 -0.094 0.000 0.891 64 A CB 0.424 19.413 19.000 -0.018 0.000 0.923 64 A HN 0.147 nan 8.150 nan 0.000 0.500 65 N N 1.424 120.070 118.700 -0.091 0.000 2.800 65 N HA 0.204 4.944 4.740 0.000 0.000 0.240 65 N C -1.094 174.364 175.510 -0.086 0.000 1.096 65 N CA 0.133 53.141 53.050 -0.069 0.000 0.877 65 N CB 1.140 39.606 38.487 -0.034 0.000 1.138 65 N HN 0.054 nan 8.380 nan 0.000 0.509 66 T N 2.572 117.061 114.554 -0.107 0.000 2.909 66 T HA 0.328 4.678 4.350 0.000 0.000 0.289 66 T C -1.911 172.748 174.700 -0.068 0.000 1.005 66 T CA -0.888 61.147 62.100 -0.109 0.000 1.084 66 T CB 1.163 69.949 68.868 -0.138 0.000 0.975 66 T HN 0.280 nan 8.240 nan 0.000 0.509 67 P HA 0.150 nan 4.420 nan 0.000 0.271 67 P C 0.741 178.016 177.300 -0.041 0.000 1.218 67 P CA -0.345 62.733 63.100 -0.037 0.000 0.780 67 P CB 0.823 32.506 31.700 -0.028 0.000 0.901 68 S N 1.637 117.317 115.700 -0.034 0.000 2.447 68 S HA -0.053 4.417 4.470 0.000 0.000 0.233 68 S C 0.635 175.214 174.600 -0.036 0.000 1.006 68 S CA 0.731 58.911 58.200 -0.033 0.000 0.957 68 S CB -0.340 62.845 63.200 -0.025 0.000 0.773 68 S HN 0.532 nan 8.310 nan 0.000 0.507 69 K N -0.447 119.930 120.400 -0.038 0.000 2.466 69 K HA 0.741 5.061 4.320 0.000 0.000 0.277 69 K C -1.599 174.973 176.600 -0.047 0.000 1.039 69 K CA -0.865 55.393 56.287 -0.048 0.000 0.904 69 K CB 2.004 34.478 32.500 -0.042 0.000 1.506 69 K HN 0.154 nan 8.250 nan 0.000 0.441 70 I N 0.800 121.335 120.570 -0.059 0.000 2.702 70 I HA 0.229 4.399 4.170 0.000 0.000 0.287 70 I C -1.636 174.448 176.117 -0.055 0.000 1.342 70 I CA -0.482 60.789 61.300 -0.048 0.000 1.063 70 I CB 1.594 39.569 38.000 -0.043 0.000 1.331 70 I HN 0.496 nan 8.210 nan 0.000 0.427 71 R N 5.445 125.924 120.500 -0.034 0.000 2.298 71 R HA 0.623 4.963 4.340 0.000 0.000 0.310 71 R C -1.082 175.207 176.300 -0.018 0.000 1.068 71 R CA -0.315 55.769 56.100 -0.026 0.000 0.957 71 R CB 1.728 32.020 30.300 -0.013 0.000 1.003 71 R HN 0.366 nan 8.270 nan 0.000 0.454 72 V N 3.838 123.743 119.914 -0.015 0.000 2.709 72 V HA 0.372 4.492 4.120 0.000 0.000 0.308 72 V C -0.745 175.360 176.094 0.017 0.000 1.062 72 V CA -0.916 61.380 62.300 -0.006 0.000 0.901 72 V CB 2.022 33.833 31.823 -0.021 0.000 1.003 72 V HN 0.683 nan 8.190 nan 0.000 0.425 73 R N 4.524 125.031 120.500 0.012 0.000 2.215 73 R HA 0.776 5.116 4.340 0.000 0.000 0.336 73 R C -0.564 175.731 176.300 -0.008 0.000 0.996 73 R CA -0.097 56.019 56.100 0.026 0.000 0.847 73 R CB 1.062 31.378 30.300 0.026 0.000 1.127 73 R HN 0.820 nan 8.270 nan 0.000 0.465 74 A N 3.119 125.922 122.820 -0.029 0.000 2.350 74 A HA 0.816 5.136 4.320 0.000 0.000 0.324 74 A C -1.131 176.368 177.584 -0.141 0.000 1.118 74 A CA -0.649 51.267 52.037 -0.201 0.000 0.783 74 A CB 1.780 20.439 19.000 -0.568 0.000 1.236 74 A HN 0.804 nan 8.150 nan 0.000 0.457 75 A N 1.441 124.196 122.820 -0.108 0.000 2.355 75 A HA 0.831 5.151 4.320 0.000 0.000 0.324 75 A C -0.118 177.465 177.584 -0.002 0.000 1.117 75 A CA -0.707 51.378 52.037 0.079 0.000 0.785 75 A CB 1.011 20.157 19.000 0.244 0.000 1.254 75 A HN 0.995 nan 8.150 nan 0.000 0.453 76 R N 1.287 121.882 120.500 0.158 0.000 2.513 76 R HA 0.736 5.076 4.340 0.000 0.000 0.301 76 R C -1.218 175.190 176.300 0.180 0.000 0.968 76 R CA -0.367 55.759 56.100 0.044 0.000 0.872 76 R CB 0.815 31.249 30.300 0.224 0.000 1.177 76 R HN 1.044 nan 8.270 nan 0.000 0.444 77 F N 0.100 120.072 119.950 0.038 0.000 3.652 77 F HA 0.494 5.021 4.527 0.000 0.000 0.329 77 F C -1.028 174.784 175.800 0.021 0.000 1.092 77 F CA -0.861 57.158 58.000 0.031 0.000 0.841 77 F CB 0.261 39.275 39.000 0.023 0.000 1.621 77 F HN 0.750 nan 8.300 nan 0.000 0.495 78 E N -0.042 120.437 120.200 0.465 0.000 8.964 78 E HA -0.193 4.157 4.350 0.000 0.000 0.468 78 E C 0.382 177.051 176.600 0.117 0.000 1.286 78 E CA 0.917 57.481 56.400 0.274 0.000 2.235 78 E CB 0.056 29.885 29.700 0.216 0.000 1.018 78 E HN 0.829 nan 8.360 nan 0.000 0.273 79 E N 1.590 121.842 120.200 0.086 0.000 2.110 79 E HA -0.202 4.148 4.350 0.000 0.000 0.193 79 E C 1.702 178.319 176.600 0.030 0.000 0.988 79 E CA 2.017 58.448 56.400 0.052 0.000 0.804 79 E CB -0.178 29.548 29.700 0.043 0.000 0.745 79 E HN 0.527 nan 8.360 nan 0.000 0.458 80 E N 1.027 121.238 120.200 0.018 0.000 2.230 80 E HA 0.031 4.381 4.350 0.000 0.000 0.192 80 E C 0.047 176.640 176.600 -0.012 0.000 0.987 80 E CA 0.693 57.094 56.400 0.002 0.000 0.841 80 E CB 0.031 29.728 29.700 -0.005 0.000 0.783 80 E HN 0.299 nan 8.360 nan 0.000 0.481 81 G N 2.003 110.787 108.800 -0.026 0.000 3.269 81 G HA2 -0.175 3.785 3.960 0.000 0.000 0.668 81 G HA3 -0.175 3.785 3.960 0.000 0.000 0.668 81 G C -0.681 174.158 174.900 -0.102 0.000 1.100 81 G CA 0.167 45.237 45.100 -0.049 0.000 0.940 81 G HN 0.357 nan 8.290 nan 0.000 0.438 82 E N 0.663 120.735 120.200 -0.213 0.000 2.446 82 E HA 0.896 5.246 4.350 0.000 0.000 0.276 82 E C -0.109 176.252 176.600 -0.398 0.000 0.969 82 E CA -0.845 55.395 56.400 -0.267 0.000 0.800 82 E CB 1.726 31.259 29.700 -0.278 0.000 1.341 82 E HN 1.754 nan 8.360 nan 0.000 0.460 83 A N 1.119 123.740 122.820 -0.331 0.000 2.435 83 A HA 0.744 5.064 4.320 0.000 0.000 0.304 83 A C -1.085 176.326 177.584 -0.289 0.000 1.064 83 A CA -0.825 50.995 52.037 -0.361 0.000 0.727 83 A CB 0.985 19.777 19.000 -0.347 0.000 1.284 83 A HN 0.574 nan 8.150 nan 0.000 0.415 84 I N 2.322 122.750 120.570 -0.235 0.000 2.447 84 I HA 0.458 4.628 4.170 0.000 0.000 0.287 84 I C -0.951 175.105 176.117 -0.102 0.000 1.023 84 I CA -0.723 60.514 61.300 -0.104 0.000 1.083 84 I CB 1.935 39.954 38.000 0.030 0.000 1.245 84 I HN 0.391 nan 8.210 nan 0.000 0.434 85 V N 5.608 125.467 119.914 -0.091 0.000 2.864 85 V HA 0.651 4.771 4.120 0.000 0.000 0.314 85 V C -0.404 175.668 176.094 -0.035 0.000 1.073 85 V CA -0.556 61.694 62.300 -0.082 0.000 0.956 85 V CB 2.141 33.902 31.823 -0.104 0.000 1.023 85 V HN 0.913 nan 8.190 nan 0.000 0.435 86 E N 1.795 121.981 120.200 -0.023 0.000 2.447 86 E HA 0.795 5.145 4.350 0.000 0.000 0.279 86 E C -0.538 176.060 176.600 -0.003 0.000 1.053 86 E CA -0.882 55.514 56.400 -0.007 0.000 0.840 86 E CB 1.752 31.453 29.700 0.001 0.000 1.409 86 E HN 0.841 nan 8.360 nan 0.000 0.461 87 A N 0.444 123.266 122.820 0.003 0.000 2.281 87 A HA 0.397 4.717 4.320 0.000 0.000 0.271 87 A C -0.125 177.462 177.584 0.006 0.000 1.196 87 A CA 0.180 52.220 52.037 0.004 0.000 0.807 87 A CB 0.042 19.047 19.000 0.008 0.000 1.138 87 A HN 0.630 nan 8.150 nan 0.000 0.506 88 E N 0.000 120.203 120.200 0.006 0.000 2.725 88 E HA 0.000 4.350 4.350 0.000 0.000 0.291 88 E CA 0.000 56.405 56.400 0.008 0.000 0.976 88 E CB 0.000 29.705 29.700 0.009 0.000 0.812 88 E HN 0.000 nan 8.360 nan 0.000 0.440