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 2b63_1_F DATA FIRST_RESID 72 DATA SEQUENCE KAIPKDQRAT TPYMTKYERA RILGTRALQI SMNAPVFVDL EGETDPLRIA DATA SEQUENCE MKELAEKKIP LVIRRYLPDG SFEDWSVEEL IVDL 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 72 K HA 0.000 nan 4.320 nan 0.000 0.191 72 K C 0.000 176.402 176.600 -0.330 0.000 0.988 72 K CA 0.000 56.157 56.287 -0.216 0.000 0.838 72 K CB 0.000 32.400 32.500 -0.166 0.000 1.064 73 A N 1.342 123.763 122.820 -0.665 0.000 2.435 73 A HA -0.040 4.280 4.320 -0.000 0.000 0.686 73 A C -0.699 176.654 177.584 -0.385 0.000 0.138 73 A CA 0.015 51.600 52.037 -0.754 0.000 0.024 73 A CB -0.807 17.968 19.000 -0.376 0.000 3.974 73 A HN 0.158 nan 8.150 nan 0.000 0.548 74 I N 2.916 123.314 120.570 -0.287 0.000 2.693 74 I HA 0.615 4.785 4.170 -0.000 0.000 0.303 74 I C -1.724 174.333 176.117 -0.100 0.000 1.025 74 I CA -1.703 59.508 61.300 -0.148 0.000 1.086 74 I CB 1.545 39.486 38.000 -0.099 0.000 1.268 74 I HN 0.744 nan 8.210 nan 0.000 0.440 75 P HA 0.308 nan 4.420 nan 0.000 0.282 75 P C 0.239 177.470 177.300 -0.115 0.000 1.249 75 P CA -0.561 62.488 63.100 -0.085 0.000 0.806 75 P CB 1.698 33.355 31.700 -0.072 0.000 0.984 76 K N 0.385 120.709 120.400 -0.127 0.000 2.127 76 K HA -0.148 4.172 4.320 -0.000 0.000 0.208 76 K C 0.927 177.410 176.600 -0.194 0.000 1.047 76 K CA 1.419 57.593 56.287 -0.190 0.000 0.927 76 K CB -0.089 32.315 32.500 -0.161 0.000 0.716 76 K HN 0.520 nan 8.250 nan 0.000 0.450 77 D N -0.837 119.485 120.400 -0.130 0.000 2.387 77 D HA 0.068 4.708 4.640 -0.000 0.000 0.251 77 D C -0.012 176.232 176.300 -0.092 0.000 1.141 77 D CA 0.231 54.167 54.000 -0.107 0.000 0.987 77 D CB 1.151 41.907 40.800 -0.075 0.000 1.116 77 D HN 0.180 nan 8.370 nan 0.000 0.491 78 Q N -1.187 118.573 119.800 -0.067 0.000 2.324 78 Q HA -0.248 4.092 4.340 -0.000 0.000 0.200 78 Q C -0.052 175.924 176.000 -0.040 0.000 0.645 78 Q CA 0.846 56.623 55.803 -0.044 0.000 1.377 78 Q CB -0.910 27.802 28.738 -0.044 0.000 1.486 78 Q HN 0.398 nan 8.270 nan 0.000 0.796 79 R N -0.057 120.394 120.500 -0.083 0.000 2.697 79 R HA 0.165 4.505 4.340 -0.000 0.000 0.265 79 R C 0.876 177.210 176.300 0.056 0.000 1.009 79 R CA 1.298 57.350 56.100 -0.081 0.000 1.099 79 R CB 0.329 30.437 30.300 -0.319 0.000 0.965 79 R HN 0.330 nan 8.270 nan 0.000 0.428 80 A N 1.829 124.752 122.820 0.172 0.000 2.600 80 A HA 0.157 4.477 4.320 -0.000 0.000 0.252 80 A C 0.232 177.966 177.584 0.250 0.000 1.200 80 A CA -0.138 52.009 52.037 0.184 0.000 0.981 80 A CB 0.112 19.178 19.000 0.110 0.000 1.207 80 A HN 0.752 nan 8.150 nan 0.000 0.577 81 T N -0.519 114.280 114.554 0.408 0.000 2.689 81 T HA 0.343 4.693 4.350 -0.000 0.000 0.308 81 T C 0.494 175.264 174.700 0.117 0.000 1.021 81 T CA 0.061 62.302 62.100 0.234 0.000 0.973 81 T CB 0.005 68.961 68.868 0.146 0.000 1.113 81 T HN 0.094 nan 8.240 nan 0.000 0.522 82 T N 2.891 117.393 114.554 -0.086 0.000 2.884 82 T HA 0.257 4.607 4.350 -0.000 0.000 0.298 82 T C -1.567 172.975 174.700 -0.264 0.000 0.998 82 T CA -0.921 61.152 62.100 -0.045 0.000 1.124 82 T CB 0.839 69.699 68.868 -0.013 0.000 0.931 82 T HN 0.420 nan 8.240 nan 0.000 0.531 83 P HA 0.080 nan 4.420 nan 0.000 0.241 83 P C -0.433 176.707 177.300 -0.267 0.000 1.191 83 P CA 0.583 63.644 63.100 -0.066 0.000 0.771 83 P CB 0.115 31.827 31.700 0.019 0.000 0.929 84 Y N -1.178 119.036 120.300 -0.144 0.000 2.480 84 Y HA 0.443 4.993 4.550 -0.000 0.000 0.323 84 Y C 1.013 176.816 175.900 -0.162 0.000 1.267 84 Y CA -1.179 56.858 58.100 -0.106 0.000 1.336 84 Y CB 0.386 38.806 38.460 -0.066 0.000 1.361 84 Y HN -0.282 nan 8.280 nan 0.000 0.518 85 M N 1.901 121.540 119.600 0.064 0.000 2.157 85 M HA 0.251 4.731 4.480 -0.000 0.000 0.354 85 M C -0.209 176.099 176.300 0.013 0.000 1.170 85 M CA -0.673 54.622 55.300 -0.009 0.000 1.060 85 M CB 0.746 33.346 32.600 0.000 0.000 1.615 85 M HN 0.859 nan 8.290 nan 0.000 0.460 86 T N 1.824 116.378 114.554 -0.000 0.000 2.940 86 T HA 0.136 4.486 4.350 -0.000 0.000 0.309 86 T C 1.081 175.799 174.700 0.031 0.000 1.056 86 T CA -0.196 61.934 62.100 0.050 0.000 1.137 86 T CB 0.691 69.631 68.868 0.121 0.000 0.976 86 T HN 0.919 nan 8.240 nan 0.000 0.547 87 K N 1.847 122.226 120.400 -0.035 0.000 2.211 87 K HA -0.214 4.106 4.320 -0.000 0.000 0.204 87 K C 1.230 177.689 176.600 -0.235 0.000 1.047 87 K CA 1.655 57.835 56.287 -0.178 0.000 0.935 87 K CB -0.580 31.738 32.500 -0.304 0.000 0.728 87 K HN 0.768 nan 8.250 nan 0.000 0.452 88 Y N 1.801 122.093 120.300 -0.012 0.000 2.337 88 Y HA -0.007 4.543 4.550 -0.000 0.000 0.293 88 Y C 2.132 178.028 175.900 -0.007 0.000 1.123 88 Y CA 1.030 59.125 58.100 -0.008 0.000 1.201 88 Y CB -0.048 38.407 38.460 -0.008 0.000 1.011 88 Y HN 0.174 nan 8.280 nan 0.000 0.545 89 E N 0.413 120.691 120.200 0.130 0.000 2.015 89 E HA -0.233 4.117 4.350 -0.000 0.000 0.191 89 E C 2.238 178.861 176.600 0.040 0.000 0.991 89 E CA 1.338 57.781 56.400 0.071 0.000 0.802 89 E CB -0.221 29.499 29.700 0.034 0.000 0.759 89 E HN 0.418 nan 8.360 nan 0.000 0.447 90 R N 1.501 122.011 120.500 0.018 0.000 2.103 90 R HA -0.155 4.185 4.340 -0.000 0.000 0.242 90 R C 2.189 178.491 176.300 0.002 0.000 1.142 90 R CA 1.796 57.900 56.100 0.006 0.000 0.960 90 R CB -0.590 29.707 30.300 -0.006 0.000 0.858 90 R HN 0.124 nan 8.270 nan 0.000 0.439 91 A N 1.056 123.868 122.820 -0.012 0.000 1.908 91 A HA -0.200 4.120 4.320 -0.000 0.000 0.218 91 A C 2.353 179.945 177.584 0.013 0.000 1.181 91 A CA 1.759 53.788 52.037 -0.014 0.000 0.627 91 A CB -0.659 18.317 19.000 -0.040 0.000 0.818 91 A HN 0.522 nan 8.150 nan 0.000 0.445 92 R N -0.476 120.044 120.500 0.033 0.000 2.148 92 R HA 0.051 4.391 4.340 -0.000 0.000 0.223 92 R C 1.758 178.078 176.300 0.033 0.000 1.088 92 R CA 1.182 57.306 56.100 0.039 0.000 0.985 92 R CB -0.379 29.954 30.300 0.054 0.000 0.880 92 R HN 0.545 nan 8.270 nan 0.000 0.451 93 I N 0.500 121.088 120.570 0.031 0.000 2.163 93 I HA -0.274 3.896 4.170 -0.000 0.000 0.240 93 I C 2.066 178.200 176.117 0.030 0.000 1.081 93 I CA 1.101 62.420 61.300 0.033 0.000 1.353 93 I CB -0.256 37.763 38.000 0.033 0.000 1.054 93 I HN 0.159 nan 8.210 nan 0.000 0.407 94 L N 0.575 121.812 121.223 0.022 0.000 2.013 94 L HA -0.214 4.126 4.340 -0.000 0.000 0.212 94 L C 2.652 179.532 176.870 0.017 0.000 1.073 94 L CA 1.803 56.654 54.840 0.018 0.000 0.753 94 L CB -1.377 40.688 42.059 0.009 0.000 0.890 94 L HN 0.382 nan 8.230 nan 0.000 0.432 95 G N -0.761 108.049 108.800 0.016 0.000 2.604 95 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.216 95 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.216 95 G C 1.484 176.395 174.900 0.018 0.000 1.265 95 G CA 1.354 46.463 45.100 0.015 0.000 0.804 95 G HN 0.281 nan 8.290 nan 0.000 0.579 96 T N 0.705 115.272 114.554 0.023 0.000 2.620 96 T HA -0.226 4.124 4.350 -0.000 0.000 0.267 96 T C 2.426 177.141 174.700 0.027 0.000 1.044 96 T CA 1.868 63.983 62.100 0.025 0.000 1.161 96 T CB -0.227 68.659 68.868 0.030 0.000 0.862 96 T HN 0.213 nan 8.240 nan 0.000 0.438 97 R N 1.584 122.103 120.500 0.033 0.000 2.097 97 R HA -0.050 4.290 4.340 -0.000 0.000 0.236 97 R C 2.502 178.814 176.300 0.020 0.000 1.135 97 R CA 2.097 58.219 56.100 0.038 0.000 0.934 97 R CB -1.293 29.035 30.300 0.047 0.000 0.846 97 R HN 0.397 nan 8.270 nan 0.000 0.431 98 A N 0.824 123.653 122.820 0.014 0.000 1.873 98 A HA -0.212 4.108 4.320 -0.000 0.000 0.218 98 A C 2.083 179.667 177.584 -0.000 0.000 1.193 98 A CA 1.872 53.911 52.037 0.003 0.000 0.629 98 A CB -1.093 17.909 19.000 0.003 0.000 0.826 98 A HN 0.401 nan 8.150 nan 0.000 0.447 99 L N 0.354 121.580 121.223 0.005 0.000 2.034 99 L HA -0.297 4.043 4.340 -0.000 0.000 0.217 99 L C 2.502 179.372 176.870 0.000 0.000 1.077 99 L CA 2.741 57.583 54.840 0.003 0.000 0.769 99 L CB -1.274 40.790 42.059 0.008 0.000 0.890 99 L HN 0.625 nan 8.230 nan 0.000 0.435 100 Q N -0.624 119.178 119.800 0.004 0.000 2.050 100 Q HA -0.196 4.144 4.340 -0.000 0.000 0.202 100 Q C 2.345 178.335 176.000 -0.018 0.000 0.980 100 Q CA 1.942 57.745 55.803 0.001 0.000 0.840 100 Q CB -0.323 28.423 28.738 0.014 0.000 0.898 100 Q HN 0.587 nan 8.270 nan 0.000 0.424 101 I N 1.713 122.267 120.570 -0.026 0.000 2.248 101 I HA -0.259 3.911 4.170 -0.000 0.000 0.248 101 I C 2.516 178.611 176.117 -0.036 0.000 1.107 101 I CA 1.516 62.787 61.300 -0.047 0.000 1.373 101 I CB -0.488 37.484 38.000 -0.047 0.000 1.055 101 I HN 0.243 nan 8.210 nan 0.000 0.418 102 S N -0.060 115.627 115.700 -0.022 0.000 2.561 102 S HA 0.047 4.517 4.470 -0.000 0.000 0.225 102 S C 1.599 176.190 174.600 -0.016 0.000 0.977 102 S CA 0.344 58.533 58.200 -0.018 0.000 0.926 102 S CB -0.001 63.192 63.200 -0.011 0.000 0.769 102 S HN 0.357 nan 8.310 nan 0.000 0.533 103 M N 1.280 120.870 119.600 -0.016 0.000 2.383 103 M HA 0.297 4.777 4.480 -0.000 0.000 0.247 103 M C -0.185 176.105 176.300 -0.017 0.000 1.117 103 M CA 0.088 55.380 55.300 -0.012 0.000 0.995 103 M CB -0.478 32.118 32.600 -0.007 0.000 1.480 103 M HN 0.302 nan 8.290 nan 0.000 0.485 104 N N -0.237 118.447 118.700 -0.027 0.000 2.994 104 N HA -0.099 4.641 4.740 -0.000 0.000 0.246 104 N C -0.003 175.480 175.510 -0.045 0.000 1.061 104 N CA 0.726 53.756 53.050 -0.034 0.000 0.845 104 N CB -1.373 37.100 38.487 -0.024 0.000 1.119 104 N HN 0.451 nan 8.380 nan 0.000 0.551 105 A N 0.757 123.547 122.820 -0.051 0.000 2.366 105 A HA 0.528 4.848 4.320 -0.000 0.000 0.249 105 A C -1.856 175.647 177.584 -0.134 0.000 1.084 105 A CA -0.531 51.467 52.037 -0.066 0.000 0.794 105 A CB 0.021 18.992 19.000 -0.048 0.000 1.034 105 A HN -0.030 nan 8.150 nan 0.000 0.491 106 P HA 0.318 nan 4.420 nan 0.000 0.271 106 P C -1.005 175.913 177.300 -0.636 0.000 1.216 106 P CA -0.113 62.800 63.100 -0.310 0.000 0.776 106 P CB 0.817 32.381 31.700 -0.228 0.000 0.881 107 V N 3.903 123.506 119.914 -0.518 0.000 2.394 107 V HA 0.235 4.355 4.120 -0.000 0.000 0.282 107 V C 0.479 176.262 176.094 -0.520 0.000 1.031 107 V CA -0.110 61.872 62.300 -0.530 0.000 0.881 107 V CB 0.613 32.297 31.823 -0.231 0.000 0.982 107 V HN 0.476 nan 8.190 nan 0.000 0.451 108 F N 3.043 122.995 119.950 0.003 0.000 2.664 108 F HA 0.342 4.869 4.527 -0.000 0.000 0.301 108 F C 0.455 176.257 175.800 0.003 0.000 1.126 108 F CA -0.136 57.866 58.000 0.003 0.000 1.373 108 F CB 0.247 39.249 39.000 0.004 0.000 1.042 108 F HN 0.259 nan 8.300 nan 0.000 0.535 109 V N -1.265 118.696 119.914 0.078 0.000 3.040 109 V HA 0.205 4.325 4.120 -0.000 0.000 0.312 109 V C -0.419 175.688 176.094 0.023 0.000 1.115 109 V CA -1.346 60.990 62.300 0.061 0.000 0.998 109 V CB 2.227 34.081 31.823 0.052 0.000 1.042 109 V HN -0.154 nan 8.190 nan 0.000 0.433 110 D N 2.343 122.757 120.400 0.023 0.000 2.358 110 D HA 0.280 4.920 4.640 -0.000 0.000 0.258 110 D C -0.556 175.746 176.300 0.003 0.000 1.223 110 D CA -0.021 53.985 54.000 0.011 0.000 0.886 110 D CB 1.232 42.040 40.800 0.013 0.000 1.120 110 D HN 0.248 nan 8.370 nan 0.000 0.482 111 L N 3.117 124.336 121.223 -0.006 0.000 2.385 111 L HA 0.102 4.442 4.340 -0.000 0.000 0.281 111 L C 1.549 178.416 176.870 -0.005 0.000 1.106 111 L CA 0.231 55.066 54.840 -0.009 0.000 0.856 111 L CB 0.110 42.158 42.059 -0.017 0.000 1.186 111 L HN 0.313 nan 8.230 nan 0.000 0.453 112 E N 2.558 122.757 120.200 -0.002 0.000 2.335 112 E HA 0.116 4.466 4.350 -0.000 0.000 0.191 112 E C 1.233 177.832 176.600 -0.003 0.000 1.150 112 E CA 0.577 56.977 56.400 -0.001 0.000 1.001 112 E CB -0.118 29.583 29.700 0.002 0.000 1.127 112 E HN 0.997 nan 8.360 nan 0.000 0.462 113 G N 0.411 109.208 108.800 -0.005 0.000 2.231 113 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.206 113 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.206 113 G C 0.123 175.019 174.900 -0.007 0.000 0.996 113 G CA -0.416 44.681 45.100 -0.006 0.000 0.645 113 G HN 0.237 nan 8.290 nan 0.000 0.498 114 E N 0.462 120.658 120.200 -0.008 0.000 2.461 114 E HA 0.323 4.673 4.350 -0.000 0.000 0.263 114 E C 1.494 178.087 176.600 -0.011 0.000 1.143 114 E CA 1.257 57.652 56.400 -0.008 0.000 0.994 114 E CB 0.729 30.425 29.700 -0.008 0.000 0.973 114 E HN 0.719 nan 8.360 nan 0.000 0.457 115 T N -3.462 111.085 114.554 -0.011 0.000 3.029 115 T HA -0.029 4.321 4.350 -0.000 0.000 0.256 115 T C 0.168 174.860 174.700 -0.013 0.000 0.914 115 T CA -0.349 61.743 62.100 -0.013 0.000 0.880 115 T CB 0.286 69.147 68.868 -0.011 0.000 1.246 115 T HN 0.272 nan 8.240 nan 0.000 0.523 116 D N 3.784 124.177 120.400 -0.011 0.000 2.312 116 D HA 0.228 4.868 4.640 -0.000 0.000 0.252 116 D C -1.156 175.137 176.300 -0.011 0.000 1.150 116 D CA -2.042 51.952 54.000 -0.010 0.000 0.870 116 D CB 2.164 42.960 40.800 -0.007 0.000 1.153 116 D HN 0.045 nan 8.370 nan 0.000 0.457 117 P HA -0.209 nan 4.420 nan 0.000 0.214 117 P C 1.767 179.062 177.300 -0.009 0.000 1.163 117 P CA 0.582 63.673 63.100 -0.014 0.000 0.889 117 P CB 0.241 31.933 31.700 -0.014 0.000 0.790 118 L N -0.634 120.586 121.223 -0.005 0.000 2.261 118 L HA -0.115 4.225 4.340 -0.000 0.000 0.216 118 L C 2.670 179.539 176.870 -0.001 0.000 1.114 118 L CA 1.709 56.547 54.840 -0.002 0.000 0.777 118 L CB -1.091 40.967 42.059 -0.002 0.000 0.910 118 L HN -0.234 nan 8.230 nan 0.000 0.440 119 R N -0.023 120.475 120.500 -0.004 0.000 2.061 119 R HA -0.033 4.307 4.340 -0.000 0.000 0.230 119 R C 2.195 178.494 176.300 -0.001 0.000 1.140 119 R CA 2.114 58.212 56.100 -0.003 0.000 0.940 119 R CB -0.609 29.688 30.300 -0.004 0.000 0.839 119 R HN 0.466 nan 8.270 nan 0.000 0.429 120 I N 0.431 120.998 120.570 -0.005 0.000 2.248 120 I HA -0.330 3.840 4.170 -0.000 0.000 0.248 120 I C 2.341 178.460 176.117 0.003 0.000 1.107 120 I CA 1.478 62.775 61.300 -0.006 0.000 1.373 120 I CB -0.616 37.372 38.000 -0.020 0.000 1.055 120 I HN 0.257 nan 8.210 nan 0.000 0.418 121 A N 1.404 124.226 122.820 0.004 0.000 1.841 121 A HA -0.241 4.079 4.320 -0.000 0.000 0.216 121 A C 2.420 180.015 177.584 0.020 0.000 1.199 121 A CA 1.990 54.036 52.037 0.015 0.000 0.621 121 A CB -0.732 18.276 19.000 0.012 0.000 0.835 121 A HN 0.352 nan 8.150 nan 0.000 0.445 122 M N -0.679 118.928 119.600 0.013 0.000 2.144 122 M HA -0.231 4.249 4.480 -0.000 0.000 0.260 122 M C 2.263 178.573 176.300 0.017 0.000 1.067 122 M CA 2.256 57.564 55.300 0.013 0.000 1.095 122 M CB -0.587 32.017 32.600 0.007 0.000 1.365 122 M HN 0.596 nan 8.290 nan 0.000 0.406 123 K N 0.899 121.309 120.400 0.016 0.000 2.001 123 K HA -0.153 4.167 4.320 -0.000 0.000 0.208 123 K C 1.695 178.314 176.600 0.032 0.000 1.048 123 K CA 1.463 57.762 56.287 0.019 0.000 0.932 123 K CB -0.029 32.480 32.500 0.015 0.000 0.715 123 K HN 0.332 nan 8.250 nan 0.000 0.437 124 E N 0.645 120.869 120.200 0.041 0.000 2.049 124 E HA -0.243 4.107 4.350 -0.000 0.000 0.198 124 E C 2.023 178.658 176.600 0.059 0.000 1.007 124 E CA 1.463 57.904 56.400 0.068 0.000 0.809 124 E CB -0.254 29.502 29.700 0.093 0.000 0.749 124 E HN 0.252 nan 8.360 nan 0.000 0.450 125 L N 0.625 121.876 121.223 0.046 0.000 2.265 125 L HA -0.093 4.247 4.340 -0.000 0.000 0.215 125 L C 2.020 178.907 176.870 0.029 0.000 1.117 125 L CA 1.656 56.518 54.840 0.037 0.000 0.782 125 L CB -0.281 41.796 42.059 0.029 0.000 0.914 125 L HN 0.026 nan 8.230 nan 0.000 0.441 126 A N -1.132 121.704 122.820 0.027 0.000 2.021 126 A HA -0.023 4.297 4.320 -0.000 0.000 0.216 126 A C 1.850 179.448 177.584 0.023 0.000 1.163 126 A CA 0.966 53.016 52.037 0.022 0.000 0.676 126 A CB -0.295 18.716 19.000 0.018 0.000 0.818 126 A HN 0.576 nan 8.150 nan 0.000 0.453 127 E N 0.034 120.251 120.200 0.029 0.000 2.437 127 E HA 0.122 4.472 4.350 -0.000 0.000 0.195 127 E C -0.583 176.034 176.600 0.029 0.000 1.029 127 E CA -0.405 56.012 56.400 0.028 0.000 0.948 127 E CB 0.030 29.751 29.700 0.035 0.000 1.082 127 E HN 0.347 nan 8.360 nan 0.000 0.456 128 K N 1.426 121.843 120.400 0.027 0.000 3.264 128 K HA -0.232 4.088 4.320 -0.000 0.000 0.267 128 K C -0.168 176.444 176.600 0.020 0.000 0.886 128 K CA 0.764 57.065 56.287 0.023 0.000 0.665 128 K CB -0.766 31.742 32.500 0.014 0.000 1.447 128 K HN 0.182 nan 8.250 nan 0.000 0.464 129 K N 0.685 121.110 120.400 0.041 0.000 3.010 129 K HA 0.267 4.587 4.320 -0.000 0.000 0.211 129 K C -0.144 176.506 176.600 0.082 0.000 1.146 129 K CA -0.140 56.173 56.287 0.042 0.000 1.070 129 K CB 0.412 32.962 32.500 0.084 0.000 0.908 129 K HN 0.185 nan 8.250 nan 0.000 0.463 130 I N 2.954 123.559 120.570 0.059 0.000 2.330 130 I HA 0.174 4.344 4.170 -0.000 0.000 0.289 130 I C -1.770 174.349 176.117 0.004 0.000 1.001 130 I CA -2.209 59.148 61.300 0.093 0.000 1.193 130 I CB 1.523 39.575 38.000 0.087 0.000 1.345 130 I HN -0.059 nan 8.210 nan 0.000 0.461 131 P HA 0.174 nan 4.420 nan 0.000 0.249 131 P C -0.561 176.723 177.300 -0.027 0.000 1.686 131 P CA 0.389 63.421 63.100 -0.113 0.000 0.873 131 P CB -0.026 31.520 31.700 -0.257 0.000 1.828 132 L N -0.326 120.901 121.223 0.006 0.000 2.286 132 L HA 0.644 4.984 4.340 -0.000 0.000 0.265 132 L C -0.100 176.784 176.870 0.024 0.000 1.012 132 L CA -1.378 53.475 54.840 0.021 0.000 0.818 132 L CB 2.370 44.452 42.059 0.038 0.000 1.337 132 L HN -0.278 nan 8.230 nan 0.000 0.438 133 V N 1.885 121.815 119.914 0.026 0.000 2.577 133 V HA 0.411 4.531 4.120 -0.000 0.000 0.303 133 V C -0.293 175.825 176.094 0.042 0.000 1.042 133 V CA -0.381 61.942 62.300 0.038 0.000 0.872 133 V CB 2.182 34.016 31.823 0.018 0.000 0.998 133 V HN 0.461 nan 8.190 nan 0.000 0.423 134 I N 4.639 125.254 120.570 0.076 0.000 2.312 134 I HA 0.458 4.628 4.170 -0.000 0.000 0.291 134 I C 0.427 176.592 176.117 0.080 0.000 1.031 134 I CA -0.245 61.096 61.300 0.068 0.000 1.293 134 I CB 0.937 38.974 38.000 0.061 0.000 1.403 134 I HN 0.559 nan 8.210 nan 0.000 0.484 135 R N 7.062 127.563 120.500 0.003 0.000 2.207 135 R HA 0.402 4.742 4.340 -0.000 0.000 0.334 135 R C -0.653 175.615 176.300 -0.053 0.000 1.013 135 R CA -0.601 55.427 56.100 -0.119 0.000 0.858 135 R CB 0.650 30.717 30.300 -0.389 0.000 1.094 135 R HN 0.551 nan 8.270 nan 0.000 0.457 136 R N 4.252 124.776 120.500 0.040 0.000 2.204 136 R HA 0.154 4.494 4.340 -0.000 0.000 0.341 136 R C -0.973 175.387 176.300 0.100 0.000 1.035 136 R CA -0.477 55.681 56.100 0.098 0.000 0.887 136 R CB 0.719 31.087 30.300 0.114 0.000 1.114 136 R HN 0.509 nan 8.270 nan 0.000 0.473 137 Y N 2.871 123.256 120.300 0.142 0.000 2.442 137 Y HA 0.079 4.629 4.550 0.000 0.000 0.330 137 Y C 0.833 176.806 175.900 0.120 0.000 1.129 137 Y CA 0.089 58.293 58.100 0.174 0.000 1.365 137 Y CB 0.523 39.056 38.460 0.121 0.000 1.233 137 Y HN 0.325 nan 8.280 nan 0.000 0.529 138 L N 5.883 127.248 121.223 0.237 0.000 2.416 138 L HA 0.273 4.613 4.340 -0.000 0.000 0.262 138 L C -0.970 175.980 176.870 0.134 0.000 1.093 138 L CA -1.885 53.044 54.840 0.147 0.000 0.801 138 L CB 1.044 43.163 42.059 0.099 0.000 1.191 138 L HN 0.481 nan 8.230 nan 0.000 0.459 139 P HA -0.237 nan 4.420 nan 0.000 0.215 139 P C 0.712 178.051 177.300 0.065 0.000 1.157 139 P CA 1.686 64.825 63.100 0.065 0.000 0.874 139 P CB -0.070 31.655 31.700 0.043 0.000 0.790 140 D N -0.943 119.491 120.400 0.057 0.000 2.350 140 D HA -0.039 4.601 4.640 -0.000 0.000 0.216 140 D C 1.585 177.922 176.300 0.062 0.000 0.968 140 D CA 1.612 55.640 54.000 0.046 0.000 0.894 140 D CB -0.697 40.118 40.800 0.026 0.000 0.909 140 D HN 0.397 nan 8.370 nan 0.000 0.520 141 G N -0.438 108.427 108.800 0.107 0.000 2.316 141 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.203 141 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.203 141 G C 0.456 175.450 174.900 0.156 0.000 0.999 141 G CA 0.291 45.486 45.100 0.158 0.000 0.649 141 G HN 0.741 nan 8.290 nan 0.000 0.489 142 S N 0.491 116.208 115.700 0.028 0.000 2.617 142 S HA 0.784 5.254 4.470 -0.000 0.000 0.259 142 S C -0.149 174.398 174.600 -0.088 0.000 1.301 142 S CA 0.497 58.605 58.200 -0.154 0.000 0.984 142 S CB 1.109 64.219 63.200 -0.150 0.000 0.954 142 S HN 1.744 nan 8.310 nan 0.000 0.572 143 F N -2.764 117.123 119.950 -0.104 0.000 2.654 143 F HA 0.714 5.241 4.527 -0.000 0.000 0.308 143 F C -1.134 174.605 175.800 -0.101 0.000 1.108 143 F CA -1.270 56.616 58.000 -0.191 0.000 0.957 143 F CB 0.870 39.522 39.000 -0.579 0.000 1.309 143 F HN 0.601 nan 8.300 nan 0.000 0.446 144 E N 1.127 121.517 120.200 0.316 0.000 2.183 144 E HA 0.375 4.725 4.350 -0.000 0.000 0.271 144 E C -1.589 175.201 176.600 0.316 0.000 0.919 144 E CA -1.006 55.561 56.400 0.277 0.000 0.781 144 E CB 2.023 31.941 29.700 0.364 0.000 1.140 144 E HN 0.470 nan 8.360 nan 0.000 0.402 145 D N 1.901 122.390 120.400 0.149 0.000 2.233 145 D HA 0.348 4.988 4.640 -0.000 0.000 0.240 145 D C -1.230 175.088 176.300 0.031 0.000 1.074 145 D CA -0.178 53.893 54.000 0.119 0.000 0.838 145 D CB 0.634 41.457 40.800 0.039 0.000 1.124 145 D HN 0.207 nan 8.370 nan 0.000 0.475 146 W N 1.034 122.329 121.300 -0.009 0.000 2.915 146 W HA 0.394 5.054 4.660 -0.000 0.000 0.337 146 W C 0.074 176.585 176.519 -0.015 0.000 1.102 146 W CA -0.895 56.446 57.345 -0.008 0.000 1.224 146 W CB 1.058 30.517 29.460 -0.001 0.000 1.416 146 W HN 0.197 nan 8.180 nan 0.000 0.503 147 S N -0.220 115.603 115.700 0.205 0.000 2.654 147 S HA 0.461 4.931 4.470 -0.000 0.000 0.283 147 S C 0.563 175.229 174.600 0.110 0.000 1.180 147 S CA -0.710 57.556 58.200 0.110 0.000 1.021 147 S CB 1.297 64.526 63.200 0.048 0.000 1.018 147 S HN 0.389 nan 8.310 nan 0.000 0.532 148 V N 0.787 120.741 119.914 0.066 0.000 2.332 148 V HA -0.175 3.945 4.120 -0.000 0.000 0.248 148 V C 2.627 178.748 176.094 0.046 0.000 1.055 148 V CA 2.153 64.484 62.300 0.052 0.000 1.038 148 V CB -1.556 30.289 31.823 0.037 0.000 0.651 148 V HN 1.031 nan 8.190 nan 0.000 0.450 149 E N 0.490 120.710 120.200 0.032 0.000 2.065 149 E HA -0.303 4.047 4.350 -0.000 0.000 0.201 149 E C 2.283 178.903 176.600 0.032 0.000 1.016 149 E CA 2.212 58.624 56.400 0.020 0.000 0.818 149 E CB -0.119 29.582 29.700 0.003 0.000 0.749 149 E HN 0.779 nan 8.360 nan 0.000 0.453 150 E N 0.138 120.374 120.200 0.060 0.000 2.047 150 E HA -0.099 4.250 4.350 -0.000 0.000 0.191 150 E C 0.545 177.202 176.600 0.095 0.000 0.987 150 E CA 0.207 56.656 56.400 0.083 0.000 0.799 150 E CB -0.110 29.669 29.700 0.131 0.000 0.752 150 E HN 0.217 nan 8.360 nan 0.000 0.449 151 L N 2.000 123.292 121.223 0.116 0.000 2.514 151 L HA 0.016 4.356 4.340 -0.000 0.000 0.280 151 L C 0.426 177.275 176.870 -0.034 0.000 1.223 151 L CA 0.096 54.960 54.840 0.040 0.000 0.864 151 L CB 0.270 42.339 42.059 0.016 0.000 1.118 151 L HN 0.060 nan 8.230 nan 0.000 0.494 152 I N 2.834 123.325 120.570 -0.132 0.000 2.428 152 I HA 0.110 4.280 4.170 -0.000 0.000 0.289 152 I C 0.163 176.269 176.117 -0.018 0.000 1.019 152 I CA -0.583 60.631 61.300 -0.142 0.000 1.351 152 I CB 1.343 39.094 38.000 -0.414 0.000 1.412 152 I HN 0.320 nan 8.210 nan 0.000 0.513 153 V N 1.954 121.878 119.914 0.017 0.000 2.180 153 V HA 0.208 4.328 4.120 -0.000 0.000 0.265 153 V C 0.410 176.544 176.094 0.068 0.000 1.214 153 V CA -0.553 61.774 62.300 0.044 0.000 1.130 153 V CB 0.250 32.089 31.823 0.025 0.000 1.266 153 V HN 0.733 nan 8.190 nan 0.000 0.473 154 D N 2.435 122.911 120.400 0.127 0.000 1.966 154 D HA 0.055 4.695 4.640 -0.000 0.000 0.256 154 D C 1.085 177.418 176.300 0.055 0.000 0.991 154 D CA 0.960 55.031 54.000 0.118 0.000 0.928 154 D CB 0.061 40.966 40.800 0.175 0.000 1.166 154 D HN 0.463 nan 8.370 nan 0.000 0.469 155 L N 0.000 121.244 121.223 0.035 0.000 2.949 155 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 155 L CA 0.000 54.841 54.840 0.001 0.000 0.813 155 L CB 0.000 42.056 42.059 -0.004 0.000 0.961 155 L HN 0.000 nan 8.230 nan 0.000 0.502