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 2yu9_1_F DATA FIRST_RESID 71 DATA SEQUENCE EKAIPKDQRA TTPYMTKYER ARILGTRALQ ISMNAPVFVD LEGETDPLRI DATA SEQUENCE AMKELAEKKI PLVIRRYLPD GSFEDWSVEE LIVDL 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 71 E HA 0.000 nan 4.350 nan 0.000 0.291 71 E C 0.000 176.660 176.600 0.100 0.000 1.382 71 E CA 0.000 56.408 56.400 0.013 0.000 0.976 71 E CB 0.000 29.709 29.700 0.015 0.000 0.812 72 K N 2.189 122.648 120.400 0.098 0.000 1.974 72 K HA 0.250 4.570 4.320 -0.000 0.000 0.211 72 K C 0.087 176.453 176.600 -0.389 0.000 1.039 72 K CA 1.597 57.796 56.287 -0.146 0.000 0.947 72 K CB -0.051 32.372 32.500 -0.128 0.000 0.735 72 K HN 0.715 nan 8.250 nan 0.000 0.441 73 A N 0.721 122.928 122.820 -1.021 0.000 1.389 73 A HA -0.148 4.172 4.320 -0.000 0.000 0.181 73 A C -0.185 177.149 177.584 -0.418 0.000 1.171 73 A CA 0.301 51.842 52.037 -0.827 0.000 0.573 73 A CB -1.240 17.622 19.000 -0.231 0.000 1.152 73 A HN 0.361 nan 8.150 nan 0.000 0.150 74 I N 5.384 125.728 120.570 -0.375 0.000 2.371 74 I HA 0.261 4.431 4.170 -0.000 0.000 0.290 74 I C -1.254 174.759 176.117 -0.174 0.000 1.028 74 I CA -1.637 59.533 61.300 -0.217 0.000 1.345 74 I CB 0.726 38.624 38.000 -0.170 0.000 1.407 74 I HN 0.573 nan 8.210 nan 0.000 0.501 75 P HA 0.051 nan 4.420 nan 0.000 0.269 75 P C 0.705 177.915 177.300 -0.149 0.000 1.209 75 P CA -0.317 62.709 63.100 -0.123 0.000 0.776 75 P CB 1.101 32.746 31.700 -0.091 0.000 0.876 76 K N 1.176 121.480 120.400 -0.160 0.000 2.071 76 K HA -0.207 4.113 4.320 -0.000 0.000 0.217 76 K C -0.140 176.360 176.600 -0.167 0.000 1.054 76 K CA 1.742 57.908 56.287 -0.202 0.000 0.937 76 K CB -0.359 32.050 32.500 -0.153 0.000 0.719 76 K HN 0.537 nan 8.250 nan 0.000 0.454 77 D N 1.312 121.647 120.400 -0.108 0.000 2.358 77 D HA 0.051 4.691 4.640 -0.000 0.000 0.258 77 D C -0.375 175.882 176.300 -0.071 0.000 1.223 77 D CA 0.614 54.570 54.000 -0.074 0.000 0.886 77 D CB 1.057 41.826 40.800 -0.053 0.000 1.120 77 D HN 0.189 nan 8.370 nan 0.000 0.482 78 Q N 0.424 120.190 119.800 -0.056 0.000 2.443 78 Q HA -0.153 4.187 4.340 -0.000 0.000 0.277 78 Q C -0.520 175.451 176.000 -0.047 0.000 0.926 78 Q CA 0.194 55.973 55.803 -0.039 0.000 1.050 78 Q CB -0.801 27.913 28.738 -0.039 0.000 1.205 78 Q HN 0.453 nan 8.270 nan 0.000 0.615 79 R N 0.297 120.756 120.500 -0.069 0.000 2.308 79 R HA 0.545 4.885 4.340 -0.000 0.000 0.305 79 R C 0.355 176.713 176.300 0.097 0.000 1.053 79 R CA 0.654 56.721 56.100 -0.055 0.000 0.957 79 R CB 0.897 31.024 30.300 -0.288 0.000 1.022 79 R HN 0.254 nan 8.270 nan 0.000 0.461 80 A N 2.462 125.361 122.820 0.132 0.000 2.956 80 A HA 0.203 4.523 4.320 -0.000 0.000 0.294 80 A C 0.201 177.892 177.584 0.178 0.000 0.993 80 A CA -0.460 51.662 52.037 0.142 0.000 1.032 80 A CB 0.176 19.225 19.000 0.081 0.000 1.129 80 A HN 0.788 nan 8.150 nan 0.000 0.505 81 T N -2.917 111.811 114.554 0.289 0.000 2.619 81 T HA 0.578 4.927 4.350 -0.000 0.000 0.244 81 T C 0.012 174.791 174.700 0.132 0.000 0.893 81 T CA -0.257 61.978 62.100 0.226 0.000 1.093 81 T CB 0.719 69.766 68.868 0.297 0.000 1.567 81 T HN 0.068 nan 8.240 nan 0.000 0.549 82 T N 2.983 117.529 114.554 -0.013 0.000 2.733 82 T HA 0.416 4.766 4.350 -0.000 0.000 0.294 82 T C -1.690 172.749 174.700 -0.434 0.000 0.956 82 T CA -1.252 60.781 62.100 -0.111 0.000 0.987 82 T CB 1.268 70.101 68.868 -0.059 0.000 0.920 82 T HN 0.475 nan 8.240 nan 0.000 0.470 83 P HA -0.080 nan 4.420 nan 0.000 0.221 83 P C 0.054 177.051 177.300 -0.504 0.000 1.150 83 P CA 0.529 63.182 63.100 -0.745 0.000 0.800 83 P CB -0.003 31.502 31.700 -0.324 0.000 0.787 84 Y N 0.370 120.487 120.300 -0.306 0.000 2.544 84 Y HA 0.077 4.627 4.550 -0.000 0.000 0.330 84 Y C 1.608 177.370 175.900 -0.230 0.000 1.136 84 Y CA -0.014 57.959 58.100 -0.211 0.000 1.417 84 Y CB -0.120 38.255 38.460 -0.141 0.000 1.229 84 Y HN -0.100 nan 8.280 nan 0.000 0.532 85 M N 4.467 124.012 119.600 -0.093 0.000 2.246 85 M HA 0.065 4.545 4.480 -0.000 0.000 0.350 85 M C 0.426 176.698 176.300 -0.047 0.000 1.406 85 M CA -0.122 55.120 55.300 -0.096 0.000 1.089 85 M CB 0.357 32.908 32.600 -0.081 0.000 1.782 85 M HN 0.831 nan 8.290 nan 0.000 0.457 86 T N 2.339 116.861 114.554 -0.052 0.000 2.860 86 T HA 0.210 4.560 4.350 -0.000 0.000 0.299 86 T C 1.088 175.727 174.700 -0.102 0.000 1.045 86 T CA -0.326 61.737 62.100 -0.061 0.000 1.071 86 T CB 0.830 69.698 68.868 -0.000 0.000 0.985 86 T HN 0.867 nan 8.240 nan 0.000 0.537 87 K N 1.316 121.577 120.400 -0.233 0.000 2.074 87 K HA -0.219 4.101 4.320 -0.000 0.000 0.209 87 K C 1.722 178.197 176.600 -0.208 0.000 1.048 87 K CA 1.808 57.926 56.287 -0.281 0.000 0.926 87 K CB -0.814 31.421 32.500 -0.441 0.000 0.713 87 K HN 0.801 nan 8.250 nan 0.000 0.444 88 Y N 1.958 122.259 120.300 0.002 0.000 2.163 88 Y HA -0.115 4.435 4.550 -0.000 0.000 0.288 88 Y C 2.516 178.419 175.900 0.005 0.000 1.136 88 Y CA 1.089 59.192 58.100 0.005 0.000 1.147 88 Y CB -0.241 38.225 38.460 0.009 0.000 0.987 88 Y HN 0.136 nan 8.280 nan 0.000 0.509 89 E N 0.609 120.896 120.200 0.144 0.000 2.048 89 E HA -0.311 4.039 4.350 -0.000 0.000 0.202 89 E C 2.262 178.893 176.600 0.051 0.000 1.021 89 E CA 2.064 58.511 56.400 0.078 0.000 0.825 89 E CB -0.329 29.393 29.700 0.036 0.000 0.756 89 E HN 0.555 nan 8.360 nan 0.000 0.454 90 R N 0.829 121.343 120.500 0.023 0.000 2.092 90 R HA 0.005 4.345 4.340 -0.000 0.000 0.231 90 R C 2.273 178.588 176.300 0.025 0.000 1.119 90 R CA 1.274 57.382 56.100 0.014 0.000 0.970 90 R CB -0.414 29.882 30.300 -0.007 0.000 0.864 90 R HN 0.098 nan 8.270 nan 0.000 0.440 91 A N 1.191 124.033 122.820 0.036 0.000 2.070 91 A HA -0.138 4.182 4.320 -0.000 0.000 0.220 91 A C 2.193 179.808 177.584 0.051 0.000 1.159 91 A CA 1.543 53.608 52.037 0.046 0.000 0.656 91 A CB -0.392 18.651 19.000 0.072 0.000 0.800 91 A HN 0.414 nan 8.150 nan 0.000 0.453 92 R N -1.211 119.323 120.500 0.057 0.000 2.146 92 R HA 0.215 4.555 4.340 -0.000 0.000 0.206 92 R C 1.598 177.922 176.300 0.038 0.000 1.049 92 R CA 0.650 56.780 56.100 0.049 0.000 1.029 92 R CB -0.478 29.856 30.300 0.057 0.000 0.949 92 R HN 0.302 nan 8.270 nan 0.000 0.471 93 I N 0.854 121.446 120.570 0.037 0.000 2.127 93 I HA -0.247 3.923 4.170 -0.000 0.000 0.241 93 I C 1.903 178.037 176.117 0.029 0.000 1.075 93 I CA 1.489 62.809 61.300 0.033 0.000 1.334 93 I CB -0.336 37.682 38.000 0.030 0.000 1.040 93 I HN 0.175 nan 8.210 nan 0.000 0.405 94 L N -0.363 120.874 121.223 0.025 0.000 2.083 94 L HA -0.161 4.179 4.340 -0.000 0.000 0.209 94 L C 2.507 179.388 176.870 0.018 0.000 1.083 94 L CA 1.531 56.383 54.840 0.020 0.000 0.752 94 L CB -1.191 40.878 42.059 0.016 0.000 0.899 94 L HN 0.390 nan 8.230 nan 0.000 0.433 95 G N -1.323 107.490 108.800 0.021 0.000 2.402 95 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.216 95 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.216 95 G C 1.613 176.523 174.900 0.016 0.000 1.162 95 G CA 1.162 46.273 45.100 0.019 0.000 0.777 95 G HN 0.251 nan 8.290 nan 0.000 0.539 96 T N 0.156 114.722 114.554 0.020 0.000 2.857 96 T HA -0.033 4.317 4.350 -0.000 0.000 0.266 96 T C 2.455 177.164 174.700 0.016 0.000 1.048 96 T CA 1.213 63.325 62.100 0.019 0.000 1.139 96 T CB -0.037 68.846 68.868 0.025 0.000 0.874 96 T HN 0.200 nan 8.240 nan 0.000 0.455 97 R N 1.488 121.999 120.500 0.019 0.000 2.115 97 R HA 0.178 4.518 4.340 -0.000 0.000 0.230 97 R C 2.278 178.575 176.300 -0.005 0.000 1.111 97 R CA 1.299 57.407 56.100 0.012 0.000 0.976 97 R CB -0.745 29.570 30.300 0.024 0.000 0.870 97 R HN 0.330 nan 8.270 nan 0.000 0.445 98 A N 0.580 123.400 122.820 -0.001 0.000 1.972 98 A HA -0.097 4.223 4.320 -0.000 0.000 0.219 98 A C 2.012 179.590 177.584 -0.009 0.000 1.169 98 A CA 1.143 53.176 52.037 -0.006 0.000 0.635 98 A CB -0.590 18.410 19.000 -0.001 0.000 0.810 98 A HN 0.361 nan 8.150 nan 0.000 0.446 99 L N -0.441 120.780 121.223 -0.004 0.000 2.141 99 L HA -0.165 4.175 4.340 -0.000 0.000 0.209 99 L C 2.335 179.197 176.870 -0.012 0.000 1.094 99 L CA 1.994 56.831 54.840 -0.005 0.000 0.763 99 L CB -0.956 41.104 42.059 0.001 0.000 0.908 99 L HN 0.537 nan 8.230 nan 0.000 0.437 100 Q N -0.279 119.511 119.800 -0.016 0.000 1.994 100 Q HA -0.167 4.173 4.340 -0.000 0.000 0.198 100 Q C 2.239 178.212 176.000 -0.046 0.000 0.976 100 Q CA 1.643 57.429 55.803 -0.029 0.000 0.828 100 Q CB -0.059 28.659 28.738 -0.033 0.000 0.894 100 Q HN 0.446 nan 8.270 nan 0.000 0.432 101 I N 1.216 121.754 120.570 -0.055 0.000 2.185 101 I HA -0.354 3.816 4.170 -0.000 0.000 0.246 101 I C 2.440 178.529 176.117 -0.047 0.000 1.088 101 I CA 1.458 62.719 61.300 -0.066 0.000 1.347 101 I CB -0.414 37.550 38.000 -0.060 0.000 1.041 101 I HN 0.246 nan 8.210 nan 0.000 0.415 102 S N 0.412 116.093 115.700 -0.032 0.000 2.383 102 S HA -0.191 4.279 4.470 -0.000 0.000 0.229 102 S C 1.583 176.168 174.600 -0.025 0.000 1.030 102 S CA 1.181 59.366 58.200 -0.024 0.000 1.002 102 S CB -0.504 62.686 63.200 -0.016 0.000 0.829 102 S HN 0.418 nan 8.310 nan 0.000 0.467 103 M N 3.182 122.766 119.600 -0.027 0.000 3.057 103 M HA 0.222 4.702 4.480 -0.000 0.000 0.246 103 M C 0.361 176.640 176.300 -0.034 0.000 1.289 103 M CA -0.208 55.077 55.300 -0.025 0.000 1.161 103 M CB -0.506 32.082 32.600 -0.019 0.000 1.302 103 M HN 0.464 nan 8.290 nan 0.000 0.483 104 N N -1.110 117.566 118.700 -0.040 0.000 2.608 104 N HA -0.223 4.516 4.740 -0.000 0.000 0.246 104 N C -0.171 175.303 175.510 -0.061 0.000 1.162 104 N CA 0.605 53.626 53.050 -0.048 0.000 0.736 104 N CB -1.312 37.154 38.487 -0.035 0.000 1.078 104 N HN 0.496 nan 8.380 nan 0.000 0.554 105 A N 0.927 123.705 122.820 -0.069 0.000 2.477 105 A HA 0.393 4.713 4.320 -0.000 0.000 0.246 105 A C -1.397 176.095 177.584 -0.153 0.000 1.078 105 A CA -0.829 51.157 52.037 -0.085 0.000 0.770 105 A CB -0.063 18.895 19.000 -0.069 0.000 1.011 105 A HN 0.238 nan 8.150 nan 0.000 0.494 106 P HA -0.039 nan 4.420 nan 0.000 0.261 106 P C -0.451 176.530 177.300 -0.531 0.000 1.133 106 P CA 0.510 63.455 63.100 -0.258 0.000 0.756 106 P CB 0.002 31.594 31.700 -0.181 0.000 0.726 107 V N 4.583 124.257 119.914 -0.399 0.000 2.539 107 V HA 0.263 4.383 4.120 -0.000 0.000 0.292 107 V C 0.841 176.733 176.094 -0.336 0.000 1.045 107 V CA -0.077 61.983 62.300 -0.401 0.000 0.945 107 V CB 0.911 32.635 31.823 -0.165 0.000 0.993 107 V HN 0.414 nan 8.190 nan 0.000 0.464 108 F N 3.472 123.423 119.950 0.002 0.000 2.837 108 F HA 0.562 5.089 4.527 0.000 0.000 0.298 108 F C 0.075 175.876 175.800 0.001 0.000 1.161 108 F CA -0.192 57.809 58.000 0.002 0.000 1.353 108 F CB 1.003 40.005 39.000 0.002 0.000 0.951 108 F HN 0.293 nan 8.300 nan 0.000 0.508 109 V N -0.549 119.439 119.914 0.123 0.000 3.167 109 V HA 0.205 4.325 4.120 -0.000 0.000 0.293 109 V C -1.226 174.893 176.094 0.042 0.000 1.379 109 V CA -0.948 61.399 62.300 0.079 0.000 1.019 109 V CB 2.138 34.001 31.823 0.067 0.000 1.115 109 V HN -0.107 nan 8.190 nan 0.000 0.442 110 D N 3.682 124.103 120.400 0.035 0.000 2.451 110 D HA 0.177 4.817 4.640 -0.000 0.000 0.254 110 D C -0.291 176.018 176.300 0.014 0.000 1.204 110 D CA 0.554 54.567 54.000 0.022 0.000 0.896 110 D CB 0.534 41.346 40.800 0.019 0.000 1.136 110 D HN 0.328 nan 8.370 nan 0.000 0.499 111 L N 2.831 124.058 121.223 0.007 0.000 2.342 111 L HA 0.170 4.510 4.340 -0.000 0.000 0.285 111 L C 1.078 177.950 176.870 0.002 0.000 1.095 111 L CA 0.035 54.876 54.840 0.002 0.000 0.843 111 L CB 0.130 42.186 42.059 -0.005 0.000 1.201 111 L HN 0.214 nan 8.230 nan 0.000 0.445 112 E N 2.745 122.947 120.200 0.003 0.000 1.979 112 E HA 0.288 4.638 4.350 -0.000 0.000 0.285 112 E C 1.325 177.926 176.600 0.001 0.000 1.188 112 E CA 0.522 56.923 56.400 0.003 0.000 1.214 112 E CB -0.221 29.481 29.700 0.004 0.000 1.210 112 E HN 0.850 nan 8.360 nan 0.000 0.477 113 G N 2.342 111.142 108.800 -0.000 0.000 2.284 113 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.268 113 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.268 113 G C 0.308 175.206 174.900 -0.003 0.000 0.980 113 G CA 0.319 45.418 45.100 -0.002 0.000 0.631 113 G HN 0.499 nan 8.290 nan 0.000 0.548 114 E N 0.936 121.135 120.200 -0.003 0.000 2.376 114 E HA 0.344 4.694 4.350 -0.000 0.000 0.266 114 E C 1.087 177.683 176.600 -0.007 0.000 1.009 114 E CA 1.181 57.579 56.400 -0.004 0.000 0.902 114 E CB 0.693 30.391 29.700 -0.003 0.000 0.972 114 E HN 0.573 nan 8.360 nan 0.000 0.439 115 T N -0.805 113.745 114.554 -0.008 0.000 3.475 115 T HA 0.080 4.430 4.350 -0.000 0.000 0.310 115 T C -0.242 174.452 174.700 -0.010 0.000 0.963 115 T CA -0.622 61.472 62.100 -0.010 0.000 0.985 115 T CB 0.205 69.067 68.868 -0.009 0.000 1.198 115 T HN 0.237 nan 8.240 nan 0.000 0.508 116 D N 2.024 122.419 120.400 -0.009 0.000 2.329 116 D HA 0.285 4.925 4.640 -0.000 0.000 0.232 116 D C -1.705 174.589 176.300 -0.010 0.000 1.088 116 D CA -2.102 51.893 54.000 -0.008 0.000 0.835 116 D CB 2.435 43.232 40.800 -0.005 0.000 1.078 116 D HN -0.127 nan 8.370 nan 0.000 0.495 117 P HA -0.226 nan 4.420 nan 0.000 0.218 117 P C 1.781 179.074 177.300 -0.011 0.000 1.165 117 P CA 0.953 64.043 63.100 -0.016 0.000 0.922 117 P CB 0.270 31.962 31.700 -0.014 0.000 0.794 118 L N -1.252 119.967 121.223 -0.006 0.000 2.042 118 L HA -0.206 4.134 4.340 -0.000 0.000 0.210 118 L C 2.654 179.523 176.870 -0.001 0.000 1.076 118 L CA 1.694 56.533 54.840 -0.002 0.000 0.749 118 L CB -0.293 41.766 42.059 0.000 0.000 0.893 118 L HN -0.088 nan 8.230 nan 0.000 0.432 119 R N -0.766 119.733 120.500 -0.002 0.000 2.115 119 R HA -0.138 4.201 4.340 -0.000 0.000 0.230 119 R C 2.089 178.388 176.300 -0.001 0.000 1.111 119 R CA 1.117 57.216 56.100 -0.001 0.000 0.976 119 R CB -0.368 29.931 30.300 -0.002 0.000 0.870 119 R HN 0.297 nan 8.270 nan 0.000 0.445 120 I N 1.262 121.829 120.570 -0.005 0.000 2.179 120 I HA -0.231 3.939 4.170 -0.000 0.000 0.242 120 I C 2.558 178.675 176.117 0.000 0.000 1.088 120 I CA 1.502 62.798 61.300 -0.006 0.000 1.357 120 I CB -0.541 37.449 38.000 -0.017 0.000 1.051 120 I HN 0.118 nan 8.210 nan 0.000 0.409 121 A N 0.115 122.935 122.820 -0.000 0.000 1.986 121 A HA -0.258 4.062 4.320 -0.000 0.000 0.220 121 A C 2.350 179.943 177.584 0.015 0.000 1.171 121 A CA 1.897 53.939 52.037 0.009 0.000 0.640 121 A CB -0.646 18.358 19.000 0.007 0.000 0.811 121 A HN 0.409 nan 8.150 nan 0.000 0.451 122 M N -1.061 118.545 119.600 0.010 0.000 2.132 122 M HA -0.136 4.344 4.480 -0.000 0.000 0.263 122 M C 2.285 178.592 176.300 0.012 0.000 1.065 122 M CA 1.902 57.208 55.300 0.009 0.000 1.122 122 M CB -0.565 32.038 32.600 0.005 0.000 1.365 122 M HN 0.432 nan 8.290 nan 0.000 0.411 123 K N 0.681 121.088 120.400 0.013 0.000 2.148 123 K HA -0.140 4.180 4.320 -0.000 0.000 0.204 123 K C 1.703 178.319 176.600 0.027 0.000 1.050 123 K CA 1.215 57.511 56.287 0.016 0.000 0.942 123 K CB 0.124 32.632 32.500 0.014 0.000 0.724 123 K HN 0.364 nan 8.250 nan 0.000 0.446 124 E N 0.390 120.611 120.200 0.035 0.000 2.107 124 E HA -0.166 4.183 4.350 -0.000 0.000 0.191 124 E C 1.907 178.537 176.600 0.050 0.000 0.982 124 E CA 0.736 57.172 56.400 0.058 0.000 0.809 124 E CB 0.042 29.788 29.700 0.077 0.000 0.756 124 E HN 0.189 nan 8.360 nan 0.000 0.459 125 L N 0.293 121.537 121.223 0.035 0.000 2.376 125 L HA -0.003 4.337 4.340 -0.000 0.000 0.219 125 L C 2.029 178.908 176.870 0.014 0.000 1.133 125 L CA 0.924 55.779 54.840 0.024 0.000 0.816 125 L CB -0.048 42.022 42.059 0.017 0.000 0.933 125 L HN 0.009 nan 8.230 nan 0.000 0.449 126 A N -0.202 122.627 122.820 0.014 0.000 1.841 126 A HA -0.188 4.132 4.320 -0.000 0.000 0.214 126 A C 1.980 179.569 177.584 0.009 0.000 1.195 126 A CA 1.717 53.759 52.037 0.009 0.000 0.611 126 A CB -0.515 18.491 19.000 0.009 0.000 0.835 126 A HN 0.532 nan 8.150 nan 0.000 0.443 127 E N -1.231 118.980 120.200 0.017 0.000 2.403 127 E HA 0.160 4.510 4.350 -0.000 0.000 0.187 127 E C -0.038 176.571 176.600 0.015 0.000 1.073 127 E CA -0.063 56.346 56.400 0.016 0.000 0.888 127 E CB 0.096 29.809 29.700 0.023 0.000 1.035 127 E HN 0.405 nan 8.360 nan 0.000 0.471 128 K N 0.560 120.969 120.400 0.014 0.000 3.069 128 K HA -0.232 4.088 4.320 -0.000 0.000 0.267 128 K C -0.639 175.968 176.600 0.011 0.000 1.082 128 K CA 0.686 56.979 56.287 0.010 0.000 0.782 128 K CB -0.981 31.518 32.500 -0.002 0.000 1.230 128 K HN 0.028 nan 8.250 nan 0.000 0.488 129 K N 0.516 120.935 120.400 0.031 0.000 3.129 129 K HA 0.309 4.629 4.320 -0.000 0.000 0.224 129 K C -0.516 176.132 176.600 0.080 0.000 1.249 129 K CA -0.164 56.138 56.287 0.024 0.000 1.177 129 K CB 0.346 32.871 32.500 0.041 0.000 1.393 129 K HN 0.181 nan 8.250 nan 0.000 0.459 130 I N 1.839 122.447 120.570 0.064 0.000 2.465 130 I HA 0.258 4.428 4.170 -0.000 0.000 0.291 130 I C -2.218 173.931 176.117 0.054 0.000 1.014 130 I CA -2.293 59.072 61.300 0.108 0.000 1.093 130 I CB 2.155 40.216 38.000 0.102 0.000 1.267 130 I HN 0.028 nan 8.210 nan 0.000 0.431 131 P HA 0.418 nan 4.420 nan 0.000 0.208 131 P C -1.135 176.192 177.300 0.045 0.000 1.863 131 P CA -0.117 62.998 63.100 0.025 0.000 1.037 131 P CB -0.094 31.611 31.700 0.008 0.000 1.881 132 L N 0.581 121.830 121.223 0.044 0.000 2.476 132 L HA 0.457 4.797 4.340 -0.000 0.000 0.269 132 L C -0.263 176.633 176.870 0.043 0.000 0.965 132 L CA -1.098 53.767 54.840 0.043 0.000 0.845 132 L CB 2.766 44.854 42.059 0.048 0.000 1.259 132 L HN -0.138 nan 8.230 nan 0.000 0.403 133 V N 4.627 124.563 119.914 0.036 0.000 2.539 133 V HA 0.475 4.595 4.120 -0.000 0.000 0.292 133 V C -0.078 176.043 176.094 0.044 0.000 1.045 133 V CA -0.463 61.865 62.300 0.047 0.000 0.945 133 V CB 1.749 33.590 31.823 0.030 0.000 0.993 133 V HN 0.430 nan 8.190 nan 0.000 0.464 134 I N 6.394 127.013 120.570 0.082 0.000 2.331 134 I HA 0.443 4.612 4.170 -0.000 0.000 0.292 134 I C 0.333 176.473 176.117 0.037 0.000 0.998 134 I CA -0.151 61.191 61.300 0.069 0.000 1.267 134 I CB 1.295 39.361 38.000 0.111 0.000 1.386 134 I HN 0.636 nan 8.210 nan 0.000 0.476 135 R N 6.446 126.900 120.500 -0.077 0.000 2.207 135 R HA 0.377 4.717 4.340 -0.000 0.000 0.334 135 R C -0.541 175.579 176.300 -0.299 0.000 1.013 135 R CA -0.535 55.421 56.100 -0.240 0.000 0.858 135 R CB 0.667 30.680 30.300 -0.477 0.000 1.094 135 R HN 0.525 nan 8.270 nan 0.000 0.457 136 R N 4.008 124.420 120.500 -0.147 0.000 2.255 136 R HA 0.182 4.522 4.340 -0.000 0.000 0.326 136 R C -1.074 175.188 176.300 -0.063 0.000 0.986 136 R CA -0.476 55.594 56.100 -0.049 0.000 0.847 136 R CB 1.242 31.630 30.300 0.145 0.000 1.111 136 R HN 0.555 nan 8.270 nan 0.000 0.452 137 Y N 3.548 123.942 120.300 0.156 0.000 2.404 137 Y HA 0.181 4.731 4.550 -0.000 0.000 0.344 137 Y C 0.577 176.554 175.900 0.128 0.000 0.970 137 Y CA -0.642 57.558 58.100 0.167 0.000 1.180 137 Y CB 0.788 39.318 38.460 0.117 0.000 1.138 137 Y HN 0.339 nan 8.280 nan 0.000 0.510 138 L N 6.151 127.535 121.223 0.268 0.000 2.474 138 L HA 0.089 4.429 4.340 -0.000 0.000 0.259 138 L C -0.929 176.037 176.870 0.159 0.000 1.232 138 L CA -1.089 53.855 54.840 0.174 0.000 0.821 138 L CB 0.491 42.625 42.059 0.125 0.000 1.108 138 L HN 0.471 nan 8.230 nan 0.000 0.495 139 P HA -0.131 nan 4.420 nan 0.000 0.220 139 P C 0.656 177.993 177.300 0.063 0.000 1.152 139 P CA 1.058 64.204 63.100 0.077 0.000 0.812 139 P CB -0.032 31.702 31.700 0.056 0.000 0.792 140 D N -0.120 120.316 120.400 0.061 0.000 2.218 140 D HA -0.075 4.565 4.640 -0.000 0.000 0.204 140 D C 1.644 177.976 176.300 0.053 0.000 0.976 140 D CA 2.019 56.046 54.000 0.045 0.000 0.853 140 D CB -0.876 39.945 40.800 0.034 0.000 0.939 140 D HN 0.343 nan 8.370 nan 0.000 0.481 141 G N -0.762 108.091 108.800 0.089 0.000 2.813 141 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.194 141 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.194 141 G C 0.424 175.461 174.900 0.229 0.000 1.010 141 G CA 0.275 45.443 45.100 0.114 0.000 0.771 141 G HN 0.729 nan 8.290 nan 0.000 0.485 142 S N 0.416 116.205 115.700 0.148 0.000 2.617 142 S HA 0.784 5.254 4.470 -0.000 0.000 0.259 142 S C -0.044 174.700 174.600 0.241 0.000 1.301 142 S CA 0.458 58.684 58.200 0.044 0.000 0.984 142 S CB 0.830 63.970 63.200 -0.100 0.000 0.954 142 S HN 1.524 nan 8.310 nan 0.000 0.572 143 F N -2.813 117.202 119.950 0.108 0.000 2.662 143 F HA 0.780 5.307 4.527 0.000 0.000 0.312 143 F C -0.730 175.045 175.800 -0.041 0.000 1.113 143 F CA -1.136 56.879 58.000 0.025 0.000 0.951 143 F CB 1.261 40.205 39.000 -0.093 0.000 1.344 143 F HN 0.557 nan 8.300 nan 0.000 0.462 144 E N 0.376 120.662 120.200 0.144 0.000 2.266 144 E HA 0.362 4.712 4.350 -0.000 0.000 0.268 144 E C -1.822 174.782 176.600 0.007 0.000 0.879 144 E CA -0.999 55.411 56.400 0.016 0.000 0.762 144 E CB 2.285 32.008 29.700 0.038 0.000 1.199 144 E HN 0.531 nan 8.360 nan 0.000 0.422 145 D N 2.179 122.484 120.400 -0.158 0.000 2.408 145 D HA 0.328 4.968 4.640 -0.000 0.000 0.243 145 D C -1.333 174.788 176.300 -0.299 0.000 1.075 145 D CA -0.191 53.737 54.000 -0.120 0.000 0.832 145 D CB 0.607 41.379 40.800 -0.046 0.000 1.162 145 D HN 0.182 nan 8.370 nan 0.000 0.515 146 W N 1.385 122.684 121.300 -0.002 0.000 2.702 146 W HA 0.382 5.042 4.660 -0.000 0.000 0.331 146 W C 0.204 176.717 176.519 -0.010 0.000 1.049 146 W CA -0.927 56.414 57.345 -0.006 0.000 1.230 146 W CB 1.292 30.748 29.460 -0.006 0.000 1.408 146 W HN 0.175 nan 8.180 nan 0.000 0.492 147 S N 0.061 115.891 115.700 0.217 0.000 2.585 147 S HA 0.293 4.763 4.470 -0.000 0.000 0.277 147 S C 0.273 174.945 174.600 0.120 0.000 1.241 147 S CA -0.852 57.423 58.200 0.125 0.000 1.041 147 S CB 1.522 64.763 63.200 0.070 0.000 0.987 147 S HN 0.383 nan 8.310 nan 0.000 0.512 148 V N 1.894 121.853 119.914 0.075 0.000 3.440 148 V HA -0.072 4.048 4.120 -0.000 0.000 0.274 148 V C 1.601 177.714 176.094 0.032 0.000 1.207 148 V CA 1.402 63.729 62.300 0.045 0.000 1.183 148 V CB -1.871 29.975 31.823 0.038 0.000 0.837 148 V HN 0.908 nan 8.190 nan 0.000 0.532 149 E N 0.702 120.926 120.200 0.041 0.000 2.415 149 E HA -0.032 4.318 4.350 -0.000 0.000 0.197 149 E C 1.726 178.346 176.600 0.033 0.000 1.007 149 E CA 0.654 57.069 56.400 0.025 0.000 0.890 149 E CB 0.281 29.990 29.700 0.015 0.000 0.891 149 E HN 0.882 nan 8.360 nan 0.000 0.496 150 E N 0.184 120.425 120.200 0.068 0.000 2.641 150 E HA 0.133 4.483 4.350 -0.000 0.000 0.224 150 E C 0.092 176.740 176.600 0.080 0.000 0.951 150 E CA -0.183 56.273 56.400 0.093 0.000 1.102 150 E CB 0.274 30.067 29.700 0.156 0.000 1.091 150 E HN 0.003 nan 8.360 nan 0.000 0.507 151 L N 2.253 123.490 121.223 0.024 0.000 2.371 151 L HA 0.354 4.694 4.340 -0.000 0.000 0.272 151 L C 0.286 177.059 176.870 -0.162 0.000 1.124 151 L CA -0.752 54.020 54.840 -0.112 0.000 0.816 151 L CB 1.082 43.068 42.059 -0.121 0.000 1.129 151 L HN 0.156 nan 8.230 nan 0.000 0.448 152 I N 3.117 123.509 120.570 -0.297 0.000 2.496 152 I HA 0.009 4.179 4.170 -0.000 0.000 0.285 152 I C 0.885 176.851 176.117 -0.252 0.000 1.080 152 I CA -0.187 60.897 61.300 -0.360 0.000 1.404 152 I CB 0.959 38.492 38.000 -0.777 0.000 1.403 152 I HN 0.442 nan 8.210 nan 0.000 0.539 153 V N 0.851 120.677 119.914 -0.147 0.000 3.271 153 V HA 0.085 4.205 4.120 -0.000 0.000 0.327 153 V C 1.152 177.228 176.094 -0.030 0.000 1.389 153 V CA -0.114 62.143 62.300 -0.073 0.000 1.156 153 V CB -0.205 31.589 31.823 -0.047 0.000 1.103 153 V HN 0.828 nan 8.190 nan 0.000 0.453 154 D N 1.755 122.141 120.400 -0.022 0.000 2.549 154 D HA -0.267 4.373 4.640 -0.000 0.000 0.199 154 D C 1.176 177.510 176.300 0.057 0.000 1.034 154 D CA 2.259 56.294 54.000 0.059 0.000 0.880 154 D CB -0.284 40.651 40.800 0.225 0.000 1.044 154 D HN 0.467 nan 8.370 nan 0.000 0.469 155 L N 0.000 121.273 121.223 0.083 0.000 2.949 155 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 155 L CA 0.000 54.857 54.840 0.029 0.000 0.813 155 L CB 0.000 42.060 42.059 0.001 0.000 0.961 155 L HN 0.000 nan 8.230 nan 0.000 0.502