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 3b6g_1_D DATA FIRST_RESID 22 DATA SEQUENCE DGKKRRKTRK ESYAIYVYKV LKQVHPDTGI SSKAMSIMNS FVNDVFERIA DATA SEQUENCE GEASRLAHYN KRSTITSREI QTAVRLLLPG ELAKHAVSEG TKAVTKYTSA DATA SEQUENCE K 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 22 D HA 0.000 nan 4.640 nan 0.000 0.175 22 D C 0.000 176.297 176.300 -0.005 0.000 2.045 22 D CA 0.000 53.998 54.000 -0.004 0.000 0.868 22 D CB 0.000 40.798 40.800 -0.004 0.000 0.688 23 G N 0.103 108.900 108.800 -0.005 0.000 2.574 23 G HA2 0.658 4.619 3.960 0.001 0.000 0.299 23 G HA3 0.658 4.619 3.960 0.001 0.000 0.299 23 G C -0.758 174.138 174.900 -0.005 0.000 1.298 23 G CA -0.776 44.321 45.100 -0.006 0.000 0.952 23 G HN 0.011 nan 8.290 nan 0.000 0.477 24 K N -0.861 119.536 120.400 -0.006 0.000 7.265 24 K HA -0.117 4.203 4.320 0.001 0.000 0.656 24 K C -1.022 175.575 176.600 -0.005 0.000 2.578 24 K CA 0.597 56.880 56.287 -0.006 0.000 1.945 24 K CB -0.243 32.253 32.500 -0.006 0.000 2.193 24 K HN 0.597 nan 8.250 nan 0.000 0.248 25 K N 2.643 123.040 120.400 -0.005 0.000 2.426 25 K HA 0.413 4.734 4.320 0.001 0.000 0.254 25 K C -0.822 175.775 176.600 -0.004 0.000 0.936 25 K CA -0.856 55.428 56.287 -0.004 0.000 0.801 25 K CB 1.612 34.110 32.500 -0.004 0.000 1.139 25 K HN 0.464 nan 8.250 nan 0.000 0.424 26 R N 2.387 122.885 120.500 -0.004 0.000 2.267 26 R HA -0.252 4.089 4.340 0.001 0.000 0.198 26 R C -0.516 175.781 176.300 -0.004 0.000 0.687 26 R CA 0.146 56.243 56.100 -0.003 0.000 0.624 26 R CB -0.529 29.769 30.300 -0.003 0.000 1.786 26 R HN 0.483 nan 8.270 nan 0.000 0.533 27 R N 2.769 123.266 120.500 -0.004 0.000 4.237 27 R HA -0.212 4.129 4.340 0.001 0.000 0.171 27 R C -0.334 175.963 176.300 -0.005 0.000 0.417 27 R CA 1.219 57.316 56.100 -0.005 0.000 0.895 27 R CB 0.069 30.366 30.300 -0.005 0.000 1.009 27 R HN 0.400 nan 8.270 nan 0.000 0.271 28 K N 3.799 124.195 120.400 -0.005 0.000 2.412 28 K HA 0.032 4.353 4.320 0.001 0.000 0.281 28 K C -0.414 176.183 176.600 -0.006 0.000 1.027 28 K CA 0.230 56.514 56.287 -0.005 0.000 0.989 28 K CB 0.504 33.001 32.500 -0.005 0.000 0.935 28 K HN 0.737 nan 8.250 nan 0.000 0.475 29 T N 2.307 116.857 114.554 -0.006 0.000 2.946 29 T HA 0.029 4.380 4.350 0.001 0.000 0.311 29 T C 0.124 174.819 174.700 -0.008 0.000 1.063 29 T CA -0.512 61.583 62.100 -0.007 0.000 1.139 29 T CB 0.229 69.093 68.868 -0.007 0.000 0.994 29 T HN 0.706 nan 8.240 nan 0.000 0.547 30 R N 0.945 121.439 120.500 -0.010 0.000 2.442 30 R HA 0.379 4.719 4.340 0.001 0.000 0.291 30 R C -0.267 176.027 176.300 -0.010 0.000 1.069 30 R CA -0.723 55.370 56.100 -0.011 0.000 1.022 30 R CB 0.284 30.575 30.300 -0.014 0.000 0.976 30 R HN 0.459 nan 8.270 nan 0.000 0.443 31 K N 2.961 123.356 120.400 -0.007 0.000 2.363 31 K HA 0.017 4.338 4.320 0.001 0.000 0.240 31 K C -0.688 175.911 176.600 -0.002 0.000 1.169 31 K CA -0.292 55.994 56.287 -0.001 0.000 1.131 31 K CB 0.324 32.827 32.500 0.005 0.000 1.771 31 K HN 0.758 nan 8.250 nan 0.000 0.380 32 E N 1.106 121.298 120.200 -0.014 0.000 1.985 32 E HA 0.029 4.380 4.350 0.001 0.000 0.268 32 E C -0.225 176.354 176.600 -0.035 0.000 1.219 32 E CA -0.320 56.061 56.400 -0.032 0.000 0.942 32 E CB 0.430 30.100 29.700 -0.050 0.000 1.045 32 E HN 0.330 nan 8.360 nan 0.000 0.413 33 S N 3.062 118.765 115.700 0.006 0.000 2.719 33 S HA 0.230 4.701 4.470 0.001 0.000 0.285 33 S C 0.049 174.695 174.600 0.077 0.000 1.137 33 S CA -0.763 57.495 58.200 0.097 0.000 1.012 33 S CB 0.361 63.646 63.200 0.141 0.000 1.134 33 S HN 0.559 nan 8.310 nan 0.000 0.544 34 Y N 0.101 120.508 120.300 0.180 0.000 2.524 34 Y HA 0.456 5.007 4.550 0.002 0.000 0.266 34 Y C 2.220 178.240 175.900 0.200 0.000 1.180 34 Y CA -0.170 58.123 58.100 0.322 0.000 1.244 34 Y CB -0.922 37.693 38.460 0.258 0.000 1.125 34 Y HN 0.790 nan 8.280 nan 0.000 0.524 35 A N 1.078 124.033 122.820 0.225 0.000 1.971 35 A HA -0.287 4.034 4.320 0.001 0.000 0.222 35 A C 2.056 179.703 177.584 0.105 0.000 1.182 35 A CA 2.707 54.829 52.037 0.142 0.000 0.649 35 A CB -1.001 18.043 19.000 0.073 0.000 0.818 35 A HN 0.648 nan 8.150 nan 0.000 0.458 36 I N -5.005 115.546 120.570 -0.032 0.000 2.480 36 I HA -0.034 4.137 4.170 0.001 0.000 0.251 36 I C 2.211 178.274 176.117 -0.090 0.000 1.124 36 I CA 0.931 62.152 61.300 -0.131 0.000 1.444 36 I CB -0.625 37.167 38.000 -0.345 0.000 1.098 36 I HN 0.242 nan 8.210 nan 0.000 0.428 37 Y N 1.195 121.575 120.300 0.133 0.000 2.373 37 Y HA -0.024 4.526 4.550 0.000 0.000 0.293 37 Y C 2.540 178.525 175.900 0.142 0.000 1.129 37 Y CA 0.800 58.982 58.100 0.137 0.000 1.226 37 Y CB -0.594 37.969 38.460 0.172 0.000 1.000 37 Y HN -0.020 nan 8.280 nan 0.000 0.549 38 V N -0.665 119.430 119.914 0.301 0.000 2.221 38 V HA -0.343 3.778 4.120 0.001 0.000 0.242 38 V C 1.936 178.123 176.094 0.156 0.000 1.041 38 V CA 2.025 64.451 62.300 0.209 0.000 0.995 38 V CB -0.985 30.960 31.823 0.203 0.000 0.635 38 V HN 0.358 nan 8.190 nan 0.000 0.448 39 Y N 0.767 121.108 120.300 0.069 0.000 2.228 39 Y HA -0.288 4.262 4.550 0.001 0.000 0.285 39 Y C 2.585 178.507 175.900 0.037 0.000 1.178 39 Y CA 2.022 60.147 58.100 0.042 0.000 1.202 39 Y CB -0.117 38.354 38.460 0.019 0.000 0.974 39 Y HN 0.160 nan 8.280 nan 0.000 0.527 40 K N -1.043 119.457 120.400 0.167 0.000 2.057 40 K HA -0.117 4.204 4.320 0.001 0.000 0.206 40 K C 1.846 178.470 176.600 0.040 0.000 1.050 40 K CA 1.476 57.829 56.287 0.109 0.000 0.935 40 K CB -0.243 32.329 32.500 0.120 0.000 0.715 40 K HN 0.164 nan 8.250 nan 0.000 0.439 41 V N 1.655 121.597 119.914 0.047 0.000 3.129 41 V HA -0.153 3.968 4.120 0.001 0.000 0.259 41 V C 1.847 177.906 176.094 -0.059 0.000 1.116 41 V CA 0.605 62.912 62.300 0.012 0.000 1.127 41 V CB -0.163 31.690 31.823 0.050 0.000 0.742 41 V HN 0.243 nan 8.190 nan 0.000 0.474 42 L N 0.883 122.038 121.223 -0.113 0.000 1.909 42 L HA -0.072 4.269 4.340 0.001 0.000 0.216 42 L C 2.370 179.101 176.870 -0.231 0.000 1.097 42 L CA 1.911 56.623 54.840 -0.214 0.000 0.777 42 L CB -1.300 40.543 42.059 -0.360 0.000 0.887 42 L HN 0.107 nan 8.230 nan 0.000 0.432 43 K N 0.103 120.314 120.400 -0.314 0.000 2.296 43 K HA -0.305 4.016 4.320 0.001 0.000 0.206 43 K C 1.887 178.426 176.600 -0.102 0.000 1.042 43 K CA 2.258 58.437 56.287 -0.180 0.000 0.934 43 K CB -0.592 31.851 32.500 -0.096 0.000 0.727 43 K HN 0.687 nan 8.250 nan 0.000 0.480 44 Q N 0.254 119.995 119.800 -0.099 0.000 2.020 44 Q HA -0.133 4.208 4.340 0.001 0.000 0.202 44 Q C 2.439 178.356 176.000 -0.138 0.000 0.982 44 Q CA 1.966 57.720 55.803 -0.082 0.000 0.838 44 Q CB -0.561 28.142 28.738 -0.058 0.000 0.899 44 Q HN 0.398 nan 8.270 nan 0.000 0.423 45 V N -1.040 118.735 119.914 -0.232 0.000 2.261 45 V HA -0.134 3.987 4.120 0.001 0.000 0.246 45 V C 0.739 176.436 176.094 -0.662 0.000 1.047 45 V CA 1.350 63.372 62.300 -0.463 0.000 1.015 45 V CB -0.555 30.916 31.823 -0.588 0.000 0.642 45 V HN 0.294 nan 8.190 nan 0.000 0.446 46 H N 0.089 119.123 119.070 -0.060 0.000 2.991 46 H HA 0.415 4.972 4.556 0.002 0.000 0.304 46 H C -2.362 172.927 175.328 -0.065 0.000 1.040 46 H CA -2.193 53.823 56.048 -0.054 0.000 1.410 46 H CB 1.477 31.209 29.762 -0.049 0.000 1.529 46 H HN 0.211 nan 8.280 nan 0.000 0.509 47 P HA -0.112 nan 4.420 nan 0.000 0.218 47 P C 0.518 177.843 177.300 0.041 0.000 1.148 47 P CA 1.280 64.395 63.100 0.025 0.000 0.822 47 P CB 0.525 32.243 31.700 0.030 0.000 0.784 48 D N -1.772 118.661 120.400 0.055 0.000 2.559 48 D HA 0.117 4.758 4.640 0.001 0.000 0.234 48 D C -0.163 176.164 176.300 0.044 0.000 1.226 48 D CA 0.346 54.376 54.000 0.049 0.000 0.830 48 D CB 0.269 41.091 40.800 0.036 0.000 1.028 48 D HN 0.088 nan 8.370 nan 0.000 0.492 49 T N -0.157 114.427 114.554 0.050 0.000 2.797 49 T HA 0.533 4.884 4.350 0.001 0.000 0.279 49 T C 0.884 175.612 174.700 0.046 0.000 0.991 49 T CA -0.668 61.454 62.100 0.036 0.000 0.979 49 T CB 2.423 71.309 68.868 0.031 0.000 0.943 49 T HN 0.033 nan 8.240 nan 0.000 0.444 50 G N 1.525 110.374 108.800 0.082 0.000 2.679 50 G HA2 0.709 4.670 3.960 0.001 0.000 0.202 50 G HA3 0.709 4.670 3.960 0.001 0.000 0.202 50 G C -0.494 174.502 174.900 0.158 0.000 1.566 50 G CA -0.330 44.870 45.100 0.166 0.000 1.074 50 G HN 0.777 nan 8.290 nan 0.000 0.564 51 I N -1.060 119.614 120.570 0.174 0.000 2.624 51 I HA 0.158 4.329 4.170 0.001 0.000 0.293 51 I C 0.162 176.347 176.117 0.113 0.000 1.774 51 I CA -0.600 60.779 61.300 0.132 0.000 1.013 51 I CB 1.446 39.538 38.000 0.153 0.000 1.557 51 I HN 0.771 nan 8.210 nan 0.000 0.509 52 S N 3.486 119.229 115.700 0.073 0.000 2.633 52 S HA 0.167 4.637 4.470 0.001 0.000 0.257 52 S C 1.348 175.983 174.600 0.058 0.000 1.265 52 S CA 0.225 58.457 58.200 0.055 0.000 0.980 52 S CB 1.374 64.596 63.200 0.037 0.000 1.017 52 S HN 0.861 nan 8.310 nan 0.000 0.577 53 S N 1.053 116.778 115.700 0.041 0.000 2.355 53 S HA -0.135 4.336 4.470 0.001 0.000 0.222 53 S C 1.569 176.195 174.600 0.043 0.000 1.031 53 S CA 0.903 59.127 58.200 0.040 0.000 0.993 53 S CB -0.705 62.511 63.200 0.027 0.000 0.859 53 S HN 0.721 nan 8.310 nan 0.000 0.453 54 K N 1.548 121.969 120.400 0.035 0.000 2.155 54 K HA 0.196 4.516 4.320 0.001 0.000 0.203 54 K C 2.553 179.172 176.600 0.033 0.000 1.052 54 K CA 0.902 57.208 56.287 0.031 0.000 0.948 54 K CB -0.574 31.939 32.500 0.022 0.000 0.728 54 K HN 0.477 nan 8.250 nan 0.000 0.448 55 A N 2.478 125.319 122.820 0.036 0.000 1.841 55 A HA -0.248 4.072 4.320 0.001 0.000 0.216 55 A C 2.332 179.945 177.584 0.047 0.000 1.199 55 A CA 2.008 54.066 52.037 0.035 0.000 0.621 55 A CB -0.624 18.401 19.000 0.042 0.000 0.835 55 A HN 0.289 nan 8.150 nan 0.000 0.445 56 M N 0.514 120.155 119.600 0.069 0.000 2.255 56 M HA -0.170 4.311 4.480 0.001 0.000 0.260 56 M C 2.118 178.470 176.300 0.086 0.000 1.069 56 M CA 2.722 58.076 55.300 0.091 0.000 1.089 56 M CB -0.918 31.744 32.600 0.105 0.000 1.269 56 M HN 0.416 nan 8.290 nan 0.000 0.434 57 S N -0.494 115.250 115.700 0.072 0.000 2.592 57 S HA -0.091 4.380 4.470 0.001 0.000 0.256 57 S C 1.329 175.971 174.600 0.069 0.000 0.974 57 S CA 1.140 59.381 58.200 0.069 0.000 0.963 57 S CB -0.850 62.381 63.200 0.052 0.000 0.750 57 S HN 0.537 nan 8.310 nan 0.000 0.538 58 I N -0.165 120.447 120.570 0.071 0.000 3.812 58 I HA 0.177 4.348 4.170 0.001 0.000 0.292 58 I C 2.050 178.225 176.117 0.098 0.000 1.206 58 I CA 0.386 61.722 61.300 0.060 0.000 1.370 58 I CB -1.145 36.870 38.000 0.025 0.000 1.328 58 I HN 0.312 nan 8.210 nan 0.000 0.453 59 M N 0.881 120.547 119.600 0.110 0.000 2.213 59 M HA -0.174 4.307 4.480 0.001 0.000 0.263 59 M C 1.898 178.311 176.300 0.187 0.000 1.062 59 M CA 1.475 56.882 55.300 0.179 0.000 1.105 59 M CB -1.543 31.147 32.600 0.151 0.000 1.385 59 M HN 0.302 nan 8.290 nan 0.000 0.417 60 N N 0.466 119.248 118.700 0.137 0.000 2.080 60 N HA -0.081 4.660 4.740 0.001 0.000 0.189 60 N C 1.366 176.915 175.510 0.065 0.000 1.036 60 N CA 1.691 54.810 53.050 0.115 0.000 0.846 60 N CB 0.034 38.613 38.487 0.153 0.000 1.015 60 N HN 0.149 nan 8.380 nan 0.000 0.423 61 S N -0.401 115.354 115.700 0.092 0.000 2.595 61 S HA -0.023 4.448 4.470 0.001 0.000 0.235 61 S C 1.123 175.793 174.600 0.117 0.000 0.974 61 S CA 0.134 58.379 58.200 0.076 0.000 0.942 61 S CB -0.435 62.809 63.200 0.073 0.000 0.766 61 S HN 0.391 nan 8.310 nan 0.000 0.536 62 F N 2.534 122.464 119.950 -0.032 0.000 2.074 62 F HA -0.008 4.520 4.527 0.002 0.000 0.290 62 F C 2.062 177.821 175.800 -0.068 0.000 1.118 62 F CA 0.632 58.610 58.000 -0.038 0.000 1.199 62 F CB -1.119 37.864 39.000 -0.029 0.000 1.012 62 F HN -0.033 nan 8.300 nan 0.000 0.472 63 V N 2.011 121.691 119.914 -0.390 0.000 2.225 63 V HA -0.497 3.624 4.120 0.001 0.000 0.252 63 V C 2.347 178.240 176.094 -0.336 0.000 1.055 63 V CA 2.508 64.501 62.300 -0.512 0.000 1.032 63 V CB -1.261 30.157 31.823 -0.674 0.000 0.655 63 V HN 0.430 nan 8.190 nan 0.000 0.458 64 N N 0.141 118.688 118.700 -0.255 0.000 2.122 64 N HA -0.273 4.468 4.740 0.001 0.000 0.199 64 N C 1.618 177.102 175.510 -0.043 0.000 1.007 64 N CA 2.229 55.214 53.050 -0.109 0.000 0.892 64 N CB -0.716 37.747 38.487 -0.039 0.000 1.050 64 N HN 0.748 nan 8.380 nan 0.000 0.468 65 D N 0.381 120.756 120.400 -0.041 0.000 2.123 65 D HA -0.022 4.619 4.640 0.001 0.000 0.200 65 D C 1.882 178.172 176.300 -0.018 0.000 0.976 65 D CA 0.414 54.414 54.000 0.001 0.000 0.831 65 D CB -0.016 40.818 40.800 0.056 0.000 0.974 65 D HN 0.021 nan 8.370 nan 0.000 0.469 66 V N 0.438 120.271 119.914 -0.134 0.000 2.548 66 V HA -0.106 4.015 4.120 0.001 0.000 0.249 66 V C 2.089 178.145 176.094 -0.064 0.000 1.055 66 V CA 1.153 63.360 62.300 -0.155 0.000 1.065 66 V CB -0.709 30.896 31.823 -0.362 0.000 0.681 66 V HN 0.221 nan 8.190 nan 0.000 0.462 67 F N 1.508 121.342 119.950 -0.194 0.000 1.990 67 F HA -0.314 4.213 4.527 0.000 0.000 0.297 67 F C 2.560 178.305 175.800 -0.091 0.000 1.199 67 F CA 2.408 60.326 58.000 -0.137 0.000 1.184 67 F CB -0.290 38.636 39.000 -0.124 0.000 0.956 67 F HN 0.123 nan 8.300 nan 0.000 0.503 68 E N -0.175 120.264 120.200 0.398 0.000 2.233 68 E HA -0.347 4.004 4.350 0.001 0.000 0.210 68 E C 2.071 178.745 176.600 0.123 0.000 1.046 68 E CA 2.063 58.590 56.400 0.211 0.000 0.844 68 E CB -0.302 29.441 29.700 0.072 0.000 0.741 68 E HN 0.527 nan 8.360 nan 0.000 0.465 69 R N -0.031 120.511 120.500 0.071 0.000 2.062 69 R HA 0.019 4.359 4.340 0.001 0.000 0.226 69 R C 2.509 178.804 176.300 -0.008 0.000 1.125 69 R CA 0.945 57.060 56.100 0.025 0.000 0.966 69 R CB -0.268 30.040 30.300 0.013 0.000 0.861 69 R HN 0.184 nan 8.270 nan 0.000 0.433 70 I N 1.290 121.832 120.570 -0.046 0.000 2.090 70 I HA -0.285 3.885 4.170 0.001 0.000 0.236 70 I C 2.725 178.782 176.117 -0.100 0.000 1.064 70 I CA 1.323 62.565 61.300 -0.098 0.000 1.324 70 I CB -0.703 37.192 38.000 -0.174 0.000 1.044 70 I HN 0.160 nan 8.210 nan 0.000 0.399 71 A N 1.354 124.103 122.820 -0.118 0.000 1.870 71 A HA -0.304 4.017 4.320 0.001 0.000 0.219 71 A C 2.445 180.005 177.584 -0.039 0.000 1.286 71 A CA 2.728 54.725 52.037 -0.067 0.000 0.682 71 A CB -1.850 17.195 19.000 0.076 0.000 0.844 71 A HN 0.516 nan 8.150 nan 0.000 0.460 72 G N -1.157 107.645 108.800 0.005 0.000 2.547 72 G HA2 -0.313 3.648 3.960 0.001 0.000 0.221 72 G HA3 -0.313 3.648 3.960 0.001 0.000 0.221 72 G C 1.446 176.316 174.900 -0.051 0.000 1.140 72 G CA 1.275 46.366 45.100 -0.015 0.000 0.760 72 G HN 0.589 nan 8.290 nan 0.000 0.583 73 E N 0.433 120.605 120.200 -0.046 0.000 2.152 73 E HA -0.002 4.349 4.350 0.001 0.000 0.192 73 E C 2.933 179.476 176.600 -0.095 0.000 0.983 73 E CA 0.873 57.242 56.400 -0.052 0.000 0.818 73 E CB -0.220 29.464 29.700 -0.026 0.000 0.758 73 E HN 0.403 nan 8.360 nan 0.000 0.467 74 A N 0.867 123.624 122.820 -0.105 0.000 1.897 74 A HA -0.146 4.175 4.320 0.001 0.000 0.215 74 A C 2.340 179.805 177.584 -0.198 0.000 1.181 74 A CA 1.697 53.656 52.037 -0.130 0.000 0.620 74 A CB -0.649 18.282 19.000 -0.115 0.000 0.821 74 A HN 0.265 nan 8.150 nan 0.000 0.443 75 S N -0.337 115.242 115.700 -0.201 0.000 2.389 75 S HA -0.316 4.155 4.470 0.001 0.000 0.231 75 S C 2.181 176.524 174.600 -0.427 0.000 1.052 75 S CA 2.167 60.189 58.200 -0.297 0.000 1.053 75 S CB -0.366 62.722 63.200 -0.187 0.000 0.886 75 S HN 0.614 nan 8.310 nan 0.000 0.456 76 R N -0.009 120.274 120.500 -0.362 0.000 2.066 76 R HA 0.118 4.459 4.340 0.001 0.000 0.232 76 R C 2.507 178.243 176.300 -0.941 0.000 1.131 76 R CA 1.599 57.324 56.100 -0.626 0.000 0.955 76 R CB -0.488 29.557 30.300 -0.424 0.000 0.851 76 R HN 0.419 nan 8.270 nan 0.000 0.432 77 L N -0.013 120.928 121.223 -0.469 0.000 2.013 77 L HA -0.258 4.082 4.340 0.001 0.000 0.212 77 L C 2.607 179.364 176.870 -0.189 0.000 1.073 77 L CA 1.574 56.273 54.840 -0.234 0.000 0.753 77 L CB -0.576 41.425 42.059 -0.096 0.000 0.890 77 L HN 0.308 nan 8.230 nan 0.000 0.432 78 A N -0.959 121.727 122.820 -0.224 0.000 1.877 78 A HA -0.250 4.071 4.320 0.001 0.000 0.216 78 A C 2.036 179.589 177.584 -0.051 0.000 1.186 78 A CA 1.685 53.633 52.037 -0.150 0.000 0.620 78 A CB -0.804 18.063 19.000 -0.222 0.000 0.822 78 A HN 0.450 nan 8.150 nan 0.000 0.443 79 H N -1.776 117.183 119.070 -0.186 0.000 2.545 79 H HA -0.022 4.535 4.556 0.001 0.000 0.282 79 H C 0.716 176.061 175.328 0.028 0.000 1.020 79 H CA 0.588 56.567 56.048 -0.114 0.000 1.243 79 H CB -0.367 29.311 29.762 -0.140 0.000 1.377 79 H HN 0.792 nan 8.280 nan 0.000 0.581 80 Y N -0.979 119.388 120.300 0.111 0.000 2.470 80 Y HA 0.177 4.728 4.550 0.002 0.000 0.284 80 Y C 1.221 177.148 175.900 0.045 0.000 1.188 80 Y CA -0.264 57.873 58.100 0.062 0.000 1.269 80 Y CB 0.424 38.909 38.460 0.041 0.000 1.094 80 Y HN 0.163 nan 8.280 nan 0.000 0.518 81 N N 0.024 118.823 118.700 0.166 0.000 2.036 81 N HA 0.024 4.765 4.740 0.001 0.000 0.228 81 N C -0.109 175.450 175.510 0.081 0.000 1.368 81 N CA 0.111 53.222 53.050 0.102 0.000 0.846 81 N CB 0.605 39.133 38.487 0.068 0.000 1.145 81 N HN -0.002 nan 8.380 nan 0.000 0.502 82 K N 0.564 121.026 120.400 0.103 0.000 3.349 82 K HA -0.169 4.152 4.320 0.001 0.000 0.310 82 K C -0.564 176.085 176.600 0.082 0.000 1.267 82 K CA 0.749 57.089 56.287 0.089 0.000 0.920 82 K CB -1.061 31.473 32.500 0.057 0.000 1.240 82 K HN 0.216 nan 8.250 nan 0.000 0.453 83 R N 0.598 121.142 120.500 0.073 0.000 2.316 83 R HA 0.115 4.455 4.340 0.001 0.000 0.314 83 R C 0.937 177.265 176.300 0.048 0.000 1.069 83 R CA 0.617 56.741 56.100 0.040 0.000 0.959 83 R CB 0.902 31.205 30.300 0.006 0.000 0.987 83 R HN 0.337 nan 8.270 nan 0.000 0.446 84 S N 0.471 116.198 115.700 0.045 0.000 2.671 84 S HA 0.052 4.523 4.470 0.001 0.000 0.220 84 S C 0.230 174.836 174.600 0.010 0.000 0.951 84 S CA -0.268 57.962 58.200 0.051 0.000 0.932 84 S CB 0.273 63.503 63.200 0.051 0.000 0.777 84 S HN 0.487 nan 8.310 nan 0.000 0.508 85 T N 1.889 116.436 114.554 -0.013 0.000 2.933 85 T HA 0.523 4.874 4.350 0.001 0.000 0.305 85 T C -0.736 173.934 174.700 -0.049 0.000 1.092 85 T CA -0.600 61.485 62.100 -0.025 0.000 1.008 85 T CB 1.518 70.380 68.868 -0.010 0.000 1.102 85 T HN 0.213 nan 8.240 nan 0.000 0.469 86 I N 3.492 124.027 120.570 -0.058 0.000 2.312 86 I HA 0.313 4.484 4.170 0.001 0.000 0.290 86 I C 1.173 177.259 176.117 -0.051 0.000 1.008 86 I CA -0.616 60.642 61.300 -0.069 0.000 1.226 86 I CB 1.237 39.184 38.000 -0.088 0.000 1.371 86 I HN 0.741 nan 8.210 nan 0.000 0.468 87 T N 0.929 115.457 114.554 -0.043 0.000 2.881 87 T HA 0.155 4.506 4.350 0.001 0.000 0.278 87 T C 1.267 175.939 174.700 -0.046 0.000 0.982 87 T CA -0.486 61.594 62.100 -0.034 0.000 0.989 87 T CB 1.397 70.253 68.868 -0.020 0.000 1.058 87 T HN 0.607 nan 8.240 nan 0.000 0.529 88 S N -0.361 115.315 115.700 -0.041 0.000 2.493 88 S HA -0.124 4.347 4.470 0.001 0.000 0.243 88 S C 1.855 176.428 174.600 -0.044 0.000 0.991 88 S CA 0.562 58.732 58.200 -0.051 0.000 0.957 88 S CB -0.561 62.615 63.200 -0.041 0.000 0.756 88 S HN 0.776 nan 8.310 nan 0.000 0.521 89 R N 0.961 121.441 120.500 -0.033 0.000 2.127 89 R HA 0.076 4.417 4.340 0.001 0.000 0.217 89 R C 2.002 178.281 176.300 -0.034 0.000 1.074 89 R CA 0.920 57.003 56.100 -0.028 0.000 0.991 89 R CB -0.023 30.267 30.300 -0.018 0.000 0.895 89 R HN 0.394 nan 8.270 nan 0.000 0.450 90 E N 0.423 120.597 120.200 -0.043 0.000 2.046 90 E HA -0.117 4.234 4.350 0.001 0.000 0.190 90 E C 1.830 178.392 176.600 -0.064 0.000 0.982 90 E CA 1.147 57.514 56.400 -0.054 0.000 0.800 90 E CB 0.031 29.689 29.700 -0.069 0.000 0.756 90 E HN 0.208 nan 8.360 nan 0.000 0.449 91 I N 1.120 121.643 120.570 -0.078 0.000 2.194 91 I HA -0.345 3.826 4.170 0.001 0.000 0.246 91 I C 2.510 178.581 176.117 -0.076 0.000 1.093 91 I CA 1.638 62.881 61.300 -0.095 0.000 1.355 91 I CB -1.145 36.786 38.000 -0.114 0.000 1.046 91 I HN 0.305 nan 8.210 nan 0.000 0.413 92 Q N 0.890 120.655 119.800 -0.059 0.000 2.020 92 Q HA -0.192 4.149 4.340 0.001 0.000 0.202 92 Q C 2.171 178.151 176.000 -0.034 0.000 0.982 92 Q CA 2.842 58.618 55.803 -0.044 0.000 0.838 92 Q CB -0.020 28.697 28.738 -0.035 0.000 0.899 92 Q HN 0.488 nan 8.270 nan 0.000 0.423 93 T N 0.925 115.461 114.554 -0.029 0.000 2.759 93 T HA -0.190 4.161 4.350 0.001 0.000 0.269 93 T C 1.773 176.462 174.700 -0.018 0.000 1.042 93 T CA 1.235 63.325 62.100 -0.017 0.000 1.140 93 T CB -0.496 68.366 68.868 -0.010 0.000 0.864 93 T HN 0.485 nan 8.240 nan 0.000 0.455 94 A N 1.314 124.114 122.820 -0.034 0.000 1.835 94 A HA -0.064 4.257 4.320 0.001 0.000 0.215 94 A C 2.613 180.178 177.584 -0.031 0.000 1.199 94 A CA 1.616 53.632 52.037 -0.036 0.000 0.615 94 A CB -1.281 17.683 19.000 -0.061 0.000 0.838 94 A HN 0.301 nan 8.150 nan 0.000 0.444 95 V N 0.145 120.033 119.914 -0.044 0.000 2.277 95 V HA -0.365 3.756 4.120 0.001 0.000 0.253 95 V C 2.702 178.786 176.094 -0.016 0.000 1.067 95 V CA 2.616 64.894 62.300 -0.037 0.000 1.047 95 V CB -0.829 30.966 31.823 -0.046 0.000 0.649 95 V HN 0.547 nan 8.190 nan 0.000 0.447 96 R N -1.176 119.317 120.500 -0.012 0.000 2.148 96 R HA -0.050 4.291 4.340 0.001 0.000 0.227 96 R C 2.142 178.445 176.300 0.005 0.000 1.103 96 R CA 1.098 57.197 56.100 -0.002 0.000 0.983 96 R CB -0.190 30.108 30.300 -0.003 0.000 0.874 96 R HN 0.441 nan 8.270 nan 0.000 0.451 97 L N -0.613 120.613 121.223 0.004 0.000 2.130 97 L HA -0.068 4.273 4.340 0.001 0.000 0.200 97 L C 2.090 178.967 176.870 0.012 0.000 1.075 97 L CA 0.493 55.341 54.840 0.012 0.000 0.768 97 L CB -0.207 41.863 42.059 0.019 0.000 0.933 97 L HN 0.122 nan 8.230 nan 0.000 0.451 98 L N -0.443 120.784 121.223 0.005 0.000 2.093 98 L HA -0.013 4.328 4.340 0.001 0.000 0.208 98 L C 0.782 177.658 176.870 0.011 0.000 1.085 98 L CA 1.323 56.167 54.840 0.006 0.000 0.755 98 L CB 0.037 42.092 42.059 -0.006 0.000 0.904 98 L HN -0.025 nan 8.230 nan 0.000 0.435 99 L N 1.101 122.329 121.223 0.009 0.000 2.357 99 L HA 0.341 4.682 4.340 0.001 0.000 0.273 99 L C -1.823 175.059 176.870 0.020 0.000 1.080 99 L CA -2.030 52.821 54.840 0.017 0.000 0.803 99 L CB 0.432 42.500 42.059 0.016 0.000 1.174 99 L HN 0.043 nan 8.230 nan 0.000 0.443 100 P HA 0.070 nan 4.420 nan 0.000 0.274 100 P C 0.523 177.838 177.300 0.024 0.000 1.256 100 P CA -0.282 62.830 63.100 0.021 0.000 0.795 100 P CB 0.616 32.327 31.700 0.018 0.000 1.038 101 G N 1.125 109.939 108.800 0.024 0.000 2.955 101 G HA2 -0.304 3.657 3.960 0.001 0.000 0.210 101 G HA3 -0.304 3.657 3.960 0.001 0.000 0.210 101 G C 1.285 176.216 174.900 0.051 0.000 1.364 101 G CA 0.674 45.793 45.100 0.032 0.000 0.788 101 G HN 0.563 nan 8.290 nan 0.000 0.715 102 E N 0.201 120.433 120.200 0.054 0.000 2.171 102 E HA -0.070 4.280 4.350 0.001 0.000 0.197 102 E C 2.704 179.362 176.600 0.097 0.000 0.997 102 E CA 0.489 56.945 56.400 0.094 0.000 0.810 102 E CB -0.282 29.439 29.700 0.034 0.000 0.738 102 E HN 0.451 nan 8.360 nan 0.000 0.467 103 L N -0.015 121.227 121.223 0.033 0.000 2.191 103 L HA -0.178 4.163 4.340 0.001 0.000 0.212 103 L C 2.388 179.297 176.870 0.065 0.000 1.103 103 L CA 0.863 55.719 54.840 0.028 0.000 0.769 103 L CB -0.437 41.634 42.059 0.020 0.000 0.908 103 L HN 0.077 nan 8.230 nan 0.000 0.438 104 A N 0.368 123.227 122.820 0.065 0.000 1.825 104 A HA -0.204 4.117 4.320 0.001 0.000 0.214 104 A C 2.247 179.870 177.584 0.065 0.000 1.206 104 A CA 1.449 53.515 52.037 0.050 0.000 0.609 104 A CB -0.405 18.615 19.000 0.033 0.000 0.851 104 A HN 0.226 nan 8.150 nan 0.000 0.445 105 K N -0.757 119.692 120.400 0.082 0.000 2.015 105 K HA -0.258 4.062 4.320 0.001 0.000 0.220 105 K C 1.984 178.590 176.600 0.010 0.000 1.055 105 K CA 2.074 58.380 56.287 0.031 0.000 0.951 105 K CB -0.697 31.806 32.500 0.006 0.000 0.725 105 K HN 0.680 nan 8.250 nan 0.000 0.449 106 H N -0.204 118.862 119.070 -0.006 0.000 2.390 106 H HA -0.128 4.428 4.556 0.001 0.000 0.298 106 H C 2.198 177.518 175.328 -0.013 0.000 1.106 106 H CA 1.264 57.308 56.048 -0.007 0.000 1.297 106 H CB -0.112 29.648 29.762 -0.004 0.000 1.375 106 H HN 0.362 nan 8.280 nan 0.000 0.509 107 A N 0.931 123.818 122.820 0.111 0.000 1.855 107 A HA -0.109 4.212 4.320 0.001 0.000 0.215 107 A C 2.841 180.427 177.584 0.004 0.000 1.191 107 A CA 1.388 53.448 52.037 0.037 0.000 0.613 107 A CB -0.955 18.055 19.000 0.017 0.000 0.829 107 A HN 0.179 nan 8.150 nan 0.000 0.442 108 V N -0.283 119.632 119.914 0.001 0.000 2.231 108 V HA -0.301 3.820 4.120 0.001 0.000 0.250 108 V C 2.868 178.947 176.094 -0.024 0.000 1.058 108 V CA 2.642 64.932 62.300 -0.017 0.000 1.022 108 V CB -0.940 30.872 31.823 -0.017 0.000 0.640 108 V HN 0.684 nan 8.190 nan 0.000 0.445 109 S N -1.153 114.529 115.700 -0.031 0.000 2.353 109 S HA -0.255 4.216 4.470 0.001 0.000 0.222 109 S C 2.070 176.657 174.600 -0.023 0.000 1.035 109 S CA 1.796 59.973 58.200 -0.038 0.000 1.025 109 S CB -0.421 62.736 63.200 -0.070 0.000 0.902 109 S HN 0.614 nan 8.310 nan 0.000 0.440 110 E N 0.327 120.521 120.200 -0.010 0.000 2.171 110 E HA -0.114 4.237 4.350 0.001 0.000 0.197 110 E C 1.997 178.586 176.600 -0.018 0.000 0.997 110 E CA 1.124 57.522 56.400 -0.004 0.000 0.810 110 E CB -0.846 28.861 29.700 0.012 0.000 0.738 110 E HN 0.636 nan 8.360 nan 0.000 0.467 111 G N 0.432 109.216 108.800 -0.026 0.000 2.424 111 G HA2 -0.231 3.730 3.960 0.001 0.000 0.214 111 G HA3 -0.231 3.730 3.960 0.001 0.000 0.214 111 G C 1.660 176.540 174.900 -0.033 0.000 1.202 111 G CA 1.614 46.689 45.100 -0.041 0.000 0.793 111 G HN 0.294 nan 8.290 nan 0.000 0.534 112 T N 1.111 115.650 114.554 -0.025 0.000 2.635 112 T HA -0.183 4.168 4.350 0.001 0.000 0.267 112 T C 2.142 176.839 174.700 -0.005 0.000 1.040 112 T CA 1.509 63.600 62.100 -0.015 0.000 1.156 112 T CB -0.344 68.515 68.868 -0.015 0.000 0.863 112 T HN 0.238 nan 8.240 nan 0.000 0.430 113 K N 1.249 121.644 120.400 -0.008 0.000 2.127 113 K HA -0.241 4.080 4.320 0.001 0.000 0.212 113 K C 2.501 179.106 176.600 0.008 0.000 1.050 113 K CA 1.779 58.066 56.287 -0.000 0.000 0.929 113 K CB -0.482 32.016 32.500 -0.003 0.000 0.715 113 K HN 0.428 nan 8.250 nan 0.000 0.457 114 A N 0.173 122.991 122.820 -0.002 0.000 1.929 114 A HA -0.062 4.259 4.320 0.001 0.000 0.216 114 A C 2.257 179.855 177.584 0.024 0.000 1.176 114 A CA 1.206 53.242 52.037 -0.002 0.000 0.628 114 A CB -0.305 18.672 19.000 -0.039 0.000 0.816 114 A HN 0.144 nan 8.150 nan 0.000 0.444 115 V N -0.424 119.502 119.914 0.020 0.000 2.244 115 V HA -0.228 3.893 4.120 0.001 0.000 0.244 115 V C 2.668 178.827 176.094 0.108 0.000 1.042 115 V CA 2.461 64.804 62.300 0.072 0.000 1.006 115 V CB -1.409 30.436 31.823 0.037 0.000 0.641 115 V HN 0.569 nan 8.190 nan 0.000 0.446 116 T N -0.423 114.165 114.554 0.056 0.000 2.668 116 T HA -0.400 3.951 4.350 0.001 0.000 0.265 116 T C 1.933 176.664 174.700 0.052 0.000 1.041 116 T CA 2.498 64.623 62.100 0.041 0.000 1.160 116 T CB -0.340 68.540 68.868 0.021 0.000 0.857 116 T HN 0.403 nan 8.240 nan 0.000 0.455 117 K N -0.725 119.715 120.400 0.066 0.000 2.217 117 K HA -0.035 4.285 4.320 0.001 0.000 0.202 117 K C 1.952 178.615 176.600 0.105 0.000 1.051 117 K CA 0.816 57.144 56.287 0.068 0.000 0.952 117 K CB -0.092 32.445 32.500 0.061 0.000 0.736 117 K HN 0.519 nan 8.250 nan 0.000 0.453 118 Y N 0.224 120.518 120.300 -0.010 0.000 2.500 118 Y HA 0.024 4.575 4.550 0.001 0.000 0.270 118 Y C 1.014 176.908 175.900 -0.010 0.000 1.134 118 Y CA 0.880 58.974 58.100 -0.010 0.000 1.293 118 Y CB 0.551 39.003 38.460 -0.013 0.000 1.063 118 Y HN -0.024 nan 8.280 nan 0.000 0.534 119 T N -2.444 112.119 114.554 0.015 0.000 3.275 119 T HA 0.245 4.596 4.350 0.001 0.000 0.265 119 T C 0.683 175.356 174.700 -0.045 0.000 0.978 119 T CA 0.294 62.358 62.100 -0.061 0.000 0.923 119 T CB -0.398 68.471 68.868 0.001 0.000 1.126 119 T HN 0.256 nan 8.240 nan 0.000 0.538 120 S N -0.830 114.843 115.700 -0.046 0.000 2.700 120 S HA 0.609 5.080 4.470 0.001 0.000 0.272 120 S C 0.658 175.235 174.600 -0.039 0.000 1.052 120 S CA 0.086 58.267 58.200 -0.032 0.000 1.317 120 S CB 0.060 63.254 63.200 -0.009 0.000 1.212 120 S HN 0.741 nan 8.310 nan 0.000 0.675 121 A N 1.898 124.683 122.820 -0.058 0.000 2.279 121 A HA 0.812 5.133 4.320 0.001 0.000 0.303 121 A C 0.187 177.714 177.584 -0.094 0.000 1.108 121 A CA -0.223 51.778 52.037 -0.059 0.000 0.830 121 A CB 0.266 19.241 19.000 -0.042 0.000 1.106 121 A HN 0.569 nan 8.150 nan 0.000 0.493 122 K N 0.000 120.358 120.400 -0.069 0.000 2.780 122 K HA 0.000 4.321 4.320 0.001 0.000 0.191 122 K CA 0.000 56.245 56.287 -0.070 0.000 0.838 122 K CB 0.000 32.438 32.500 -0.102 0.000 1.064 122 K HN 0.000 nan 8.250 nan 0.000 0.543