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 1k83_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 0.000 176.300 176.600 -0.500 0.000 0.988 72 K CA 0.000 56.171 56.287 -0.193 0.000 0.838 72 K CB 0.000 32.452 32.500 -0.081 0.000 1.064 73 A N 1.205 123.237 122.820 -1.314 0.000 2.447 73 A HA -0.177 4.143 4.320 -0.000 0.000 0.686 73 A C -0.419 176.849 177.584 -0.527 0.000 0.169 73 A CA 0.470 51.838 52.037 -1.116 0.000 0.110 73 A CB -0.740 17.960 19.000 -0.500 0.000 3.968 73 A HN 0.318 nan 8.150 nan 0.000 0.548 74 I N 2.921 123.269 120.570 -0.370 0.000 2.569 74 I HA 0.420 4.590 4.170 -0.000 0.000 0.290 74 I C -1.982 174.044 176.117 -0.151 0.000 1.088 74 I CA -1.945 59.234 61.300 -0.201 0.000 1.047 74 I CB 2.306 40.221 38.000 -0.142 0.000 1.237 74 I HN 0.728 nan 8.210 nan 0.000 0.421 75 P HA -0.020 nan 4.420 nan 0.000 0.266 75 P C 0.248 177.466 177.300 -0.138 0.000 1.193 75 P CA -0.176 62.858 63.100 -0.111 0.000 0.770 75 P CB 1.053 32.700 31.700 -0.087 0.000 0.836 76 K N 0.958 121.266 120.400 -0.154 0.000 2.366 76 K HA -0.136 4.184 4.320 -0.000 0.000 0.202 76 K C 0.367 176.840 176.600 -0.212 0.000 1.045 76 K CA 1.220 57.374 56.287 -0.222 0.000 0.934 76 K CB 0.035 32.418 32.500 -0.194 0.000 0.746 76 K HN 0.443 nan 8.250 nan 0.000 0.470 77 D N -0.176 120.140 120.400 -0.139 0.000 2.228 77 D HA 0.125 4.765 4.640 -0.000 0.000 0.247 77 D C -0.131 176.121 176.300 -0.080 0.000 0.995 77 D CA -0.115 53.824 54.000 -0.102 0.000 0.903 77 D CB 1.613 42.370 40.800 -0.072 0.000 1.205 77 D HN 0.137 nan 8.370 nan 0.000 0.459 78 Q N -0.508 119.264 119.800 -0.047 0.000 2.400 78 Q HA -0.189 4.151 4.340 -0.000 0.000 0.206 78 Q C -0.392 175.612 176.000 0.006 0.000 0.638 78 Q CA 0.663 56.455 55.803 -0.019 0.000 1.330 78 Q CB -0.955 27.764 28.738 -0.031 0.000 1.274 78 Q HN 0.346 nan 8.270 nan 0.000 0.870 79 R N 0.522 121.025 120.500 0.005 0.000 2.296 79 R HA 0.375 4.715 4.340 -0.000 0.000 0.323 79 R C 1.046 177.470 176.300 0.207 0.000 1.067 79 R CA 0.738 56.904 56.100 0.110 0.000 0.946 79 R CB 0.489 30.830 30.300 0.068 0.000 0.991 79 R HN 0.310 nan 8.270 nan 0.000 0.448 80 A N 2.760 125.688 122.820 0.181 0.000 2.308 80 A HA 0.073 4.393 4.320 -0.000 0.000 0.217 80 A C 0.661 178.342 177.584 0.163 0.000 1.216 80 A CA 0.094 52.222 52.037 0.151 0.000 0.864 80 A CB 0.282 19.337 19.000 0.091 0.000 0.902 80 A HN 0.625 nan 8.150 nan 0.000 0.499 81 T N 1.838 116.527 114.554 0.225 0.000 2.748 81 T HA 0.307 4.657 4.350 -0.000 0.000 0.304 81 T C 0.636 175.306 174.700 -0.051 0.000 1.041 81 T CA 0.461 62.615 62.100 0.090 0.000 1.033 81 T CB 0.380 69.302 68.868 0.090 0.000 0.995 81 T HN 0.482 nan 8.240 nan 0.000 0.536 82 T N 2.982 117.419 114.554 -0.195 0.000 2.940 82 T HA 0.135 4.485 4.350 -0.000 0.000 0.309 82 T C -1.832 172.531 174.700 -0.560 0.000 1.056 82 T CA -1.177 60.798 62.100 -0.210 0.000 1.137 82 T CB 0.375 69.174 68.868 -0.114 0.000 0.976 82 T HN 0.339 nan 8.240 nan 0.000 0.547 83 P HA 0.101 nan 4.420 nan 0.000 0.236 83 P C -0.359 176.738 177.300 -0.339 0.000 1.177 83 P CA 0.412 63.339 63.100 -0.290 0.000 0.773 83 P CB 0.047 31.737 31.700 -0.018 0.000 0.878 84 Y N -0.682 119.476 120.300 -0.236 0.000 2.335 84 Y HA 0.335 4.885 4.550 -0.000 0.000 0.323 84 Y C 1.088 176.870 175.900 -0.196 0.000 1.224 84 Y CA -0.890 57.114 58.100 -0.159 0.000 1.241 84 Y CB 0.455 38.850 38.460 -0.108 0.000 1.235 84 Y HN -0.202 nan 8.280 nan 0.000 0.492 85 M N 3.337 122.945 119.600 0.014 0.000 2.180 85 M HA 0.225 4.705 4.480 -0.000 0.000 0.358 85 M C -0.006 176.288 176.300 -0.011 0.000 1.233 85 M CA -0.471 54.811 55.300 -0.030 0.000 1.114 85 M CB 0.596 33.186 32.600 -0.018 0.000 1.594 85 M HN 0.885 nan 8.290 nan 0.000 0.467 86 T N 1.675 116.213 114.554 -0.027 0.000 2.868 86 T HA 0.229 4.579 4.350 -0.000 0.000 0.292 86 T C 0.983 175.630 174.700 -0.088 0.000 1.028 86 T CA -0.465 61.615 62.100 -0.033 0.000 1.059 86 T CB 0.777 69.674 68.868 0.047 0.000 0.991 86 T HN 0.882 nan 8.240 nan 0.000 0.531 87 K N 0.438 120.704 120.400 -0.222 0.000 2.283 87 K HA -0.124 4.196 4.320 -0.000 0.000 0.202 87 K C 1.305 177.692 176.600 -0.356 0.000 1.048 87 K CA 1.210 57.311 56.287 -0.310 0.000 0.948 87 K CB -0.485 31.766 32.500 -0.416 0.000 0.742 87 K HN 0.765 nan 8.250 nan 0.000 0.458 88 Y N 1.894 122.192 120.300 -0.004 0.000 2.286 88 Y HA -0.003 4.547 4.550 -0.000 0.000 0.293 88 Y C 2.089 177.991 175.900 0.003 0.000 1.124 88 Y CA 0.910 59.010 58.100 0.000 0.000 1.178 88 Y CB 0.069 38.529 38.460 0.001 0.000 1.010 88 Y HN 0.133 nan 8.280 nan 0.000 0.536 89 E N 0.214 120.480 120.200 0.109 0.000 2.072 89 E HA -0.199 4.151 4.350 -0.000 0.000 0.191 89 E C 2.194 178.815 176.600 0.035 0.000 0.985 89 E CA 0.749 57.189 56.400 0.067 0.000 0.801 89 E CB -0.132 29.592 29.700 0.040 0.000 0.750 89 E HN 0.310 nan 8.360 nan 0.000 0.452 90 R N 0.538 121.040 120.500 0.005 0.000 2.083 90 R HA -0.166 4.174 4.340 -0.000 0.000 0.237 90 R C 2.280 178.585 176.300 0.008 0.000 1.137 90 R CA 1.414 57.513 56.100 -0.002 0.000 0.951 90 R CB -0.220 30.066 30.300 -0.025 0.000 0.851 90 R HN 0.156 nan 8.270 nan 0.000 0.434 91 A N 0.537 123.362 122.820 0.007 0.000 1.933 91 A HA -0.170 4.150 4.320 -0.000 0.000 0.218 91 A C 2.157 179.767 177.584 0.043 0.000 1.175 91 A CA 1.359 53.410 52.037 0.023 0.000 0.628 91 A CB -0.447 18.572 19.000 0.030 0.000 0.814 91 A HN 0.320 nan 8.150 nan 0.000 0.444 92 R N -0.587 119.948 120.500 0.058 0.000 2.093 92 R HA 0.062 4.402 4.340 -0.000 0.000 0.224 92 R C 1.923 178.250 176.300 0.045 0.000 1.101 92 R CA 1.109 57.242 56.100 0.056 0.000 0.979 92 R CB -0.283 30.056 30.300 0.066 0.000 0.877 92 R HN 0.552 nan 8.270 nan 0.000 0.441 93 I N 0.815 121.410 120.570 0.042 0.000 2.142 93 I HA -0.316 3.854 4.170 -0.000 0.000 0.240 93 I C 2.151 178.290 176.117 0.037 0.000 1.078 93 I CA 1.262 62.585 61.300 0.038 0.000 1.343 93 I CB -0.222 37.797 38.000 0.033 0.000 1.046 93 I HN 0.202 nan 8.210 nan 0.000 0.405 94 L N 0.392 121.634 121.223 0.032 0.000 2.079 94 L HA -0.190 4.150 4.340 -0.000 0.000 0.210 94 L C 2.586 179.475 176.870 0.032 0.000 1.081 94 L CA 1.649 56.507 54.840 0.031 0.000 0.752 94 L CB -1.046 41.026 42.059 0.022 0.000 0.896 94 L HN 0.361 nan 8.230 nan 0.000 0.433 95 G N -1.539 107.280 108.800 0.031 0.000 2.403 95 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.216 95 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.216 95 G C 1.592 176.511 174.900 0.031 0.000 1.154 95 G CA 1.030 46.148 45.100 0.030 0.000 0.784 95 G HN 0.242 nan 8.290 nan 0.000 0.538 96 T N 0.277 114.853 114.554 0.036 0.000 2.777 96 T HA -0.046 4.304 4.350 -0.000 0.000 0.266 96 T C 2.470 177.197 174.700 0.044 0.000 1.040 96 T CA 1.304 63.426 62.100 0.038 0.000 1.141 96 T CB -0.037 68.855 68.868 0.040 0.000 0.868 96 T HN 0.207 nan 8.240 nan 0.000 0.444 97 R N 1.798 122.329 120.500 0.052 0.000 2.066 97 R HA 0.184 4.524 4.340 -0.000 0.000 0.232 97 R C 2.401 178.731 176.300 0.050 0.000 1.131 97 R CA 1.697 57.838 56.100 0.067 0.000 0.955 97 R CB -1.125 29.223 30.300 0.079 0.000 0.851 97 R HN 0.301 nan 8.270 nan 0.000 0.432 98 A N 0.759 123.602 122.820 0.039 0.000 1.948 98 A HA -0.169 4.151 4.320 -0.000 0.000 0.220 98 A C 2.061 179.657 177.584 0.020 0.000 1.177 98 A CA 1.700 53.754 52.037 0.027 0.000 0.636 98 A CB -0.775 18.238 19.000 0.023 0.000 0.815 98 A HN 0.388 nan 8.150 nan 0.000 0.449 99 L N -0.193 121.043 121.223 0.022 0.000 2.056 99 L HA -0.191 4.149 4.340 -0.000 0.000 0.207 99 L C 2.431 179.309 176.870 0.014 0.000 1.078 99 L CA 2.394 57.244 54.840 0.017 0.000 0.749 99 L CB -0.780 41.290 42.059 0.019 0.000 0.901 99 L HN 0.526 nan 8.230 nan 0.000 0.433 100 Q N -0.408 119.405 119.800 0.021 0.000 2.050 100 Q HA -0.176 4.164 4.340 -0.000 0.000 0.202 100 Q C 2.300 178.298 176.000 -0.004 0.000 0.980 100 Q CA 2.092 57.903 55.803 0.014 0.000 0.840 100 Q CB -0.292 28.465 28.738 0.032 0.000 0.898 100 Q HN 0.573 nan 8.270 nan 0.000 0.424 101 I N 1.165 121.733 120.570 -0.002 0.000 2.264 101 I HA -0.265 3.905 4.170 -0.000 0.000 0.248 101 I C 2.514 178.622 176.117 -0.015 0.000 1.111 101 I CA 1.329 62.618 61.300 -0.018 0.000 1.382 101 I CB -0.444 37.552 38.000 -0.007 0.000 1.060 101 I HN 0.231 nan 8.210 nan 0.000 0.418 102 S N 0.337 116.034 115.700 -0.005 0.000 2.515 102 S HA -0.021 4.449 4.470 -0.000 0.000 0.231 102 S C 1.532 176.128 174.600 -0.007 0.000 0.987 102 S CA 0.595 58.792 58.200 -0.004 0.000 0.936 102 S CB -0.218 62.983 63.200 0.001 0.000 0.766 102 S HN 0.434 nan 8.310 nan 0.000 0.528 103 M N 1.605 121.200 119.600 -0.009 0.000 2.756 103 M HA 0.332 4.812 4.480 -0.000 0.000 0.320 103 M C -0.335 175.955 176.300 -0.018 0.000 1.245 103 M CA -0.238 55.056 55.300 -0.010 0.000 0.972 103 M CB -0.102 32.495 32.600 -0.005 0.000 1.327 103 M HN 0.169 nan 8.290 nan 0.000 0.505 104 N N 0.557 119.242 118.700 -0.024 0.000 2.747 104 N HA -0.132 4.608 4.740 -0.000 0.000 0.249 104 N C -0.203 175.278 175.510 -0.048 0.000 1.107 104 N CA 0.806 53.836 53.050 -0.034 0.000 0.707 104 N CB -0.959 37.512 38.487 -0.027 0.000 1.054 104 N HN 0.551 nan 8.380 nan 0.000 0.555 105 A N 0.570 123.357 122.820 -0.055 0.000 2.340 105 A HA 0.550 4.870 4.320 -0.000 0.000 0.268 105 A C -1.753 175.747 177.584 -0.141 0.000 1.100 105 A CA -0.910 51.081 52.037 -0.076 0.000 0.803 105 A CB 0.250 19.218 19.000 -0.054 0.000 1.043 105 A HN -0.035 nan 8.150 nan 0.000 0.488 106 P HA 0.175 nan 4.420 nan 0.000 0.264 106 P C -0.583 176.412 177.300 -0.508 0.000 1.179 106 P CA 0.112 63.038 63.100 -0.290 0.000 0.763 106 P CB 0.356 31.886 31.700 -0.283 0.000 0.806 107 V N 3.163 122.816 119.914 -0.436 0.000 2.834 107 V HA 0.294 4.414 4.120 -0.000 0.000 0.313 107 V C 0.553 176.348 176.094 -0.499 0.000 1.060 107 V CA -0.085 61.949 62.300 -0.443 0.000 0.989 107 V CB 1.187 32.910 31.823 -0.168 0.000 1.041 107 V HN 0.428 nan 8.190 nan 0.000 0.459 108 F N 1.420 121.373 119.950 0.004 0.000 2.639 108 F HA 0.480 5.007 4.527 0.000 0.000 0.302 108 F C 0.219 176.021 175.800 0.004 0.000 1.097 108 F CA -0.067 57.935 58.000 0.004 0.000 1.294 108 F CB 0.444 39.447 39.000 0.005 0.000 1.027 108 F HN 0.169 nan 8.300 nan 0.000 0.550 109 V N -1.491 118.499 119.914 0.127 0.000 3.156 109 V HA 0.261 4.381 4.120 -0.000 0.000 0.310 109 V C -0.934 175.185 176.094 0.042 0.000 1.234 109 V CA -1.125 61.226 62.300 0.085 0.000 1.065 109 V CB 2.381 34.253 31.823 0.082 0.000 1.088 109 V HN -0.234 nan 8.190 nan 0.000 0.451 110 D N 1.961 122.381 120.400 0.033 0.000 2.380 110 D HA 0.350 4.990 4.640 -0.000 0.000 0.230 110 D C -0.656 175.653 176.300 0.015 0.000 1.154 110 D CA -0.301 53.711 54.000 0.019 0.000 0.859 110 D CB 1.114 41.925 40.800 0.018 0.000 1.045 110 D HN 0.309 nan 8.370 nan 0.000 0.495 111 L N 3.433 124.661 121.223 0.008 0.000 2.505 111 L HA 0.098 4.438 4.340 -0.000 0.000 0.275 111 L C 1.099 177.972 176.870 0.005 0.000 1.264 111 L CA 0.220 55.064 54.840 0.006 0.000 1.148 111 L CB -0.841 41.217 42.059 -0.001 0.000 1.377 111 L HN 0.180 nan 8.230 nan 0.000 0.442 112 E N 2.573 122.777 120.200 0.008 0.000 3.187 112 E HA 0.234 4.584 4.350 -0.000 0.000 0.297 112 E C 1.362 177.965 176.600 0.005 0.000 1.515 112 E CA 0.538 56.941 56.400 0.006 0.000 1.641 112 E CB -0.290 29.415 29.700 0.008 0.000 1.314 112 E HN 0.937 nan 8.360 nan 0.000 0.462 113 G N 0.533 109.335 108.800 0.003 0.000 2.391 113 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.204 113 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.204 113 G C 0.110 175.011 174.900 0.002 0.000 1.012 113 G CA -0.712 44.389 45.100 0.002 0.000 0.651 113 G HN 0.285 nan 8.290 nan 0.000 0.494 114 E N 1.500 121.702 120.200 0.003 0.000 2.502 114 E HA 0.292 4.642 4.350 -0.000 0.000 0.261 114 E C 1.293 177.893 176.600 0.001 0.000 0.974 114 E CA 1.330 57.732 56.400 0.003 0.000 0.936 114 E CB 0.870 30.574 29.700 0.007 0.000 0.926 114 E HN 0.702 nan 8.360 nan 0.000 0.459 115 T N -1.713 112.841 114.554 0.000 0.000 3.041 115 T HA 0.055 4.405 4.350 -0.000 0.000 0.276 115 T C 0.204 174.903 174.700 -0.001 0.000 0.948 115 T CA -0.403 61.696 62.100 -0.002 0.000 0.885 115 T CB 0.257 69.124 68.868 -0.002 0.000 1.175 115 T HN 0.264 nan 8.240 nan 0.000 0.529 116 D N 3.661 124.062 120.400 0.001 0.000 2.313 116 D HA 0.319 4.959 4.640 -0.000 0.000 0.239 116 D C -1.027 175.276 176.300 0.005 0.000 1.142 116 D CA -2.323 51.679 54.000 0.003 0.000 0.847 116 D CB 1.725 42.528 40.800 0.004 0.000 1.082 116 D HN -0.093 nan 8.370 nan 0.000 0.480 117 P HA -0.290 nan 4.420 nan 0.000 0.214 117 P C 1.617 178.925 177.300 0.013 0.000 1.164 117 P CA 0.855 63.959 63.100 0.007 0.000 0.942 117 P CB 0.134 31.837 31.700 0.006 0.000 0.791 118 L N -0.143 121.088 121.223 0.013 0.000 2.043 118 L HA -0.149 4.191 4.340 -0.000 0.000 0.212 118 L C 2.795 179.675 176.870 0.016 0.000 1.075 118 L CA 1.990 56.840 54.840 0.016 0.000 0.752 118 L CB -1.436 40.632 42.059 0.014 0.000 0.891 118 L HN -0.184 nan 8.230 nan 0.000 0.432 119 R N -0.262 120.246 120.500 0.013 0.000 2.120 119 R HA -0.080 4.260 4.340 -0.000 0.000 0.234 119 R C 2.082 178.391 176.300 0.016 0.000 1.123 119 R CA 1.817 57.925 56.100 0.012 0.000 0.975 119 R CB -0.553 29.753 30.300 0.009 0.000 0.866 119 R HN 0.573 nan 8.270 nan 0.000 0.446 120 I N -0.354 120.226 120.570 0.018 0.000 2.235 120 I HA -0.117 4.053 4.170 -0.000 0.000 0.241 120 I C 2.270 178.409 176.117 0.036 0.000 1.085 120 I CA 1.060 62.374 61.300 0.023 0.000 1.378 120 I CB -0.473 37.536 38.000 0.016 0.000 1.076 120 I HN 0.234 nan 8.210 nan 0.000 0.415 121 A N 0.868 123.711 122.820 0.038 0.000 1.948 121 A HA -0.259 4.061 4.320 -0.000 0.000 0.220 121 A C 2.364 179.974 177.584 0.044 0.000 1.177 121 A CA 1.863 53.930 52.037 0.051 0.000 0.636 121 A CB -0.685 18.342 19.000 0.045 0.000 0.815 121 A HN 0.378 nan 8.150 nan 0.000 0.449 122 M N -1.295 118.323 119.600 0.031 0.000 2.213 122 M HA -0.137 4.343 4.480 -0.000 0.000 0.263 122 M C 2.230 178.545 176.300 0.026 0.000 1.062 122 M CA 1.851 57.166 55.300 0.024 0.000 1.105 122 M CB -0.264 32.346 32.600 0.017 0.000 1.385 122 M HN 0.489 nan 8.290 nan 0.000 0.417 123 K N 0.674 121.092 120.400 0.030 0.000 2.103 123 K HA -0.115 4.205 4.320 -0.000 0.000 0.204 123 K C 1.621 178.245 176.600 0.041 0.000 1.052 123 K CA 1.082 57.388 56.287 0.031 0.000 0.945 123 K CB 0.166 32.684 32.500 0.030 0.000 0.722 123 K HN 0.343 nan 8.250 nan 0.000 0.443 124 E N 0.638 120.873 120.200 0.058 0.000 2.077 124 E HA -0.214 4.136 4.350 -0.000 0.000 0.193 124 E C 2.015 178.640 176.600 0.041 0.000 0.989 124 E CA 1.005 57.450 56.400 0.075 0.000 0.800 124 E CB -0.116 29.660 29.700 0.127 0.000 0.746 124 E HN 0.181 nan 8.360 nan 0.000 0.452 125 L N 1.321 122.564 121.223 0.034 0.000 1.989 125 L HA -0.171 4.169 4.340 -0.000 0.000 0.211 125 L C 2.315 179.192 176.870 0.011 0.000 1.071 125 L CA 2.161 57.011 54.840 0.018 0.000 0.749 125 L CB -0.686 41.384 42.059 0.018 0.000 0.890 125 L HN 0.044 nan 8.230 nan 0.000 0.431 126 A N -1.024 121.804 122.820 0.015 0.000 1.908 126 A HA -0.233 4.087 4.320 -0.000 0.000 0.218 126 A C 1.985 179.575 177.584 0.009 0.000 1.181 126 A CA 1.890 53.934 52.037 0.011 0.000 0.627 126 A CB -0.684 18.324 19.000 0.013 0.000 0.818 126 A HN 0.641 nan 8.150 nan 0.000 0.445 127 E N -0.096 120.112 120.200 0.014 0.000 2.320 127 E HA 0.053 4.403 4.350 -0.000 0.000 0.189 127 E C -0.377 176.223 176.600 0.001 0.000 1.100 127 E CA -0.406 56.001 56.400 0.012 0.000 1.009 127 E CB 0.089 29.803 29.700 0.024 0.000 1.145 127 E HN 0.184 nan 8.360 nan 0.000 0.454 128 K N 0.793 121.190 120.400 -0.006 0.000 3.139 128 K HA -0.229 4.091 4.320 -0.000 0.000 0.261 128 K C -0.279 176.294 176.600 -0.045 0.000 0.895 128 K CA 1.001 57.275 56.287 -0.021 0.000 0.664 128 K CB -1.167 31.321 32.500 -0.020 0.000 1.388 128 K HN 0.287 nan 8.250 nan 0.000 0.472 129 K N 0.250 120.621 120.400 -0.048 0.000 3.010 129 K HA 0.314 4.634 4.320 -0.000 0.000 0.211 129 K C 0.105 176.571 176.600 -0.224 0.000 1.146 129 K CA -0.162 56.055 56.287 -0.117 0.000 1.070 129 K CB 0.524 33.001 32.500 -0.039 0.000 0.908 129 K HN 0.117 nan 8.250 nan 0.000 0.463 130 I N 3.155 123.626 120.570 -0.164 0.000 2.371 130 I HA 0.168 4.338 4.170 -0.000 0.000 0.282 130 I C -1.934 174.074 176.117 -0.182 0.000 1.031 130 I CA -2.173 59.030 61.300 -0.161 0.000 1.180 130 I CB 1.298 39.279 38.000 -0.032 0.000 1.336 130 I HN -0.066 nan 8.210 nan 0.000 0.467 131 P HA 0.133 nan 4.420 nan 0.000 0.237 131 P C -0.632 176.616 177.300 -0.087 0.000 1.701 131 P CA 0.475 63.452 63.100 -0.206 0.000 0.955 131 P CB -0.037 31.487 31.700 -0.294 0.000 1.937 132 L N 0.386 121.579 121.223 -0.050 0.000 2.333 132 L HA 0.607 4.947 4.340 -0.000 0.000 0.263 132 L C -0.085 176.789 176.870 0.006 0.000 1.014 132 L CA -1.342 53.493 54.840 -0.009 0.000 0.820 132 L CB 2.573 44.638 42.059 0.010 0.000 1.352 132 L HN -0.216 nan 8.230 nan 0.000 0.421 133 V N 2.294 122.218 119.914 0.017 0.000 2.656 133 V HA 0.462 4.582 4.120 -0.000 0.000 0.307 133 V C -0.294 175.825 176.094 0.041 0.000 1.051 133 V CA -0.441 61.879 62.300 0.034 0.000 0.893 133 V CB 2.374 34.211 31.823 0.022 0.000 0.999 133 V HN 0.471 nan 8.190 nan 0.000 0.426 134 I N 4.345 124.959 120.570 0.074 0.000 2.321 134 I HA 0.475 4.645 4.170 -0.000 0.000 0.291 134 I C 0.319 176.472 176.117 0.060 0.000 0.998 134 I CA -0.367 60.973 61.300 0.066 0.000 1.227 134 I CB 1.216 39.260 38.000 0.074 0.000 1.368 134 I HN 0.558 nan 8.210 nan 0.000 0.466 135 R N 7.275 127.759 120.500 -0.025 0.000 2.233 135 R HA 0.374 4.714 4.340 -0.000 0.000 0.334 135 R C -0.657 175.504 176.300 -0.231 0.000 1.037 135 R CA -0.572 55.420 56.100 -0.180 0.000 0.920 135 R CB 0.460 30.515 30.300 -0.409 0.000 1.137 135 R HN 0.544 nan 8.270 nan 0.000 0.492 136 R N 3.901 124.350 120.500 -0.085 0.000 2.216 136 R HA 0.144 4.484 4.340 -0.000 0.000 0.332 136 R C -0.837 175.421 176.300 -0.070 0.000 1.056 136 R CA -0.233 55.859 56.100 -0.013 0.000 0.901 136 R CB 0.646 30.988 30.300 0.070 0.000 1.039 136 R HN 0.473 nan 8.270 nan 0.000 0.456 137 Y N 2.338 122.710 120.300 0.120 0.000 2.335 137 Y HA 0.317 4.867 4.550 0.000 0.000 0.323 137 Y C 0.670 176.641 175.900 0.119 0.000 1.224 137 Y CA -0.594 57.597 58.100 0.152 0.000 1.241 137 Y CB 0.938 39.454 38.460 0.093 0.000 1.235 137 Y HN 0.254 nan 8.280 nan 0.000 0.492 138 L N 3.905 125.295 121.223 0.279 0.000 2.334 138 L HA 0.375 4.715 4.340 -0.000 0.000 0.270 138 L C -1.284 175.678 176.870 0.153 0.000 1.018 138 L CA -1.999 52.943 54.840 0.170 0.000 0.811 138 L CB 1.402 43.536 42.059 0.126 0.000 1.271 138 L HN 0.457 nan 8.230 nan 0.000 0.443 139 P HA -0.215 nan 4.420 nan 0.000 0.216 139 P C 0.576 177.918 177.300 0.070 0.000 1.150 139 P CA 1.565 64.708 63.100 0.072 0.000 0.843 139 P CB -0.033 31.696 31.700 0.049 0.000 0.787 140 D N -1.769 118.675 120.400 0.075 0.000 2.363 140 D HA 0.081 4.721 4.640 -0.000 0.000 0.220 140 D C 1.553 177.906 176.300 0.088 0.000 0.994 140 D CA 1.143 55.183 54.000 0.065 0.000 0.890 140 D CB -0.481 40.349 40.800 0.050 0.000 0.906 140 D HN 0.324 nan 8.370 nan 0.000 0.530 141 G N -0.248 108.636 108.800 0.140 0.000 2.391 141 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.204 141 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.204 141 G C 0.589 175.662 174.900 0.289 0.000 1.012 141 G CA 0.168 45.387 45.100 0.199 0.000 0.651 141 G HN 0.811 nan 8.290 nan 0.000 0.494 142 S N 0.565 116.361 115.700 0.161 0.000 2.611 142 S HA 0.659 5.129 4.470 -0.000 0.000 0.252 142 S C -0.053 174.646 174.600 0.165 0.000 1.369 142 S CA 0.894 59.123 58.200 0.047 0.000 0.975 142 S CB 0.791 63.968 63.200 -0.038 0.000 0.937 142 S HN 1.968 nan 8.310 nan 0.000 0.584 143 F N -3.243 116.706 119.950 -0.003 0.000 2.725 143 F HA 0.693 5.220 4.527 0.000 0.000 0.309 143 F C -1.255 174.502 175.800 -0.072 0.000 1.132 143 F CA -1.086 56.854 58.000 -0.101 0.000 0.957 143 F CB 0.705 39.481 39.000 -0.373 0.000 1.286 143 F HN 0.638 nan 8.300 nan 0.000 0.440 144 E N 0.678 121.037 120.200 0.264 0.000 2.235 144 E HA 0.509 4.859 4.350 -0.000 0.000 0.265 144 E C -1.694 175.092 176.600 0.310 0.000 0.940 144 E CA -1.110 55.435 56.400 0.242 0.000 0.819 144 E CB 2.070 31.975 29.700 0.341 0.000 1.206 144 E HN 0.537 nan 8.360 nan 0.000 0.409 145 D N 1.105 121.609 120.400 0.172 0.000 2.549 145 D HA 0.336 4.976 4.640 -0.000 0.000 0.251 145 D C -1.448 174.851 176.300 -0.001 0.000 1.153 145 D CA -0.313 53.770 54.000 0.137 0.000 0.861 145 D CB 0.659 41.506 40.800 0.079 0.000 1.207 145 D HN 0.183 nan 8.370 nan 0.000 0.543 146 W N 1.206 122.505 121.300 -0.001 0.000 2.761 146 W HA 0.482 5.142 4.660 -0.000 0.000 0.340 146 W C 0.185 176.694 176.519 -0.016 0.000 1.072 146 W CA -0.934 56.406 57.345 -0.008 0.000 1.215 146 W CB 1.295 30.751 29.460 -0.006 0.000 1.420 146 W HN 0.205 nan 8.180 nan 0.000 0.519 147 S N -0.143 115.666 115.700 0.180 0.000 2.578 147 S HA 0.351 4.821 4.470 -0.000 0.000 0.283 147 S C 0.418 175.076 174.600 0.097 0.000 1.195 147 S CA -0.770 57.485 58.200 0.091 0.000 1.050 147 S CB 1.521 64.737 63.200 0.027 0.000 1.012 147 S HN 0.352 nan 8.310 nan 0.000 0.511 148 V N 2.126 122.071 119.914 0.052 0.000 2.453 148 V HA -0.196 3.924 4.120 -0.000 0.000 0.252 148 V C 2.597 178.705 176.094 0.022 0.000 1.068 148 V CA 2.248 64.568 62.300 0.034 0.000 1.070 148 V CB -1.215 30.613 31.823 0.008 0.000 0.664 148 V HN 0.960 nan 8.190 nan 0.000 0.461 149 E N -0.171 120.034 120.200 0.009 0.000 2.031 149 E HA -0.235 4.115 4.350 -0.000 0.000 0.193 149 E C 2.291 178.902 176.600 0.018 0.000 0.994 149 E CA 1.630 58.028 56.400 -0.003 0.000 0.800 149 E CB -0.109 29.578 29.700 -0.021 0.000 0.752 149 E HN 0.712 nan 8.360 nan 0.000 0.447 150 E N 0.720 120.952 120.200 0.053 0.000 2.012 150 E HA -0.135 4.215 4.350 -0.000 0.000 0.197 150 E C 0.528 177.188 176.600 0.100 0.000 1.007 150 E CA 0.307 56.763 56.400 0.092 0.000 0.816 150 E CB -0.289 29.519 29.700 0.179 0.000 0.762 150 E HN 0.177 nan 8.360 nan 0.000 0.451 151 L N 2.352 123.655 121.223 0.133 0.000 2.720 151 L HA -0.129 4.211 4.340 -0.000 0.000 0.289 151 L C 0.283 177.122 176.870 -0.051 0.000 1.232 151 L CA 0.198 55.058 54.840 0.033 0.000 0.915 151 L CB -0.287 41.781 42.059 0.016 0.000 1.184 151 L HN 0.153 nan 8.230 nan 0.000 0.491 152 I N 3.881 124.351 120.570 -0.166 0.000 2.441 152 I HA 0.116 4.286 4.170 -0.000 0.000 0.287 152 I C 0.046 176.104 176.117 -0.099 0.000 1.049 152 I CA -0.362 60.803 61.300 -0.223 0.000 1.381 152 I CB 1.313 38.957 38.000 -0.593 0.000 1.409 152 I HN 0.221 nan 8.210 nan 0.000 0.523 153 V N 5.598 125.493 119.914 -0.032 0.000 2.259 153 V HA 0.269 4.389 4.120 -0.000 0.000 0.267 153 V C -0.381 175.748 176.094 0.057 0.000 1.051 153 V CA -0.173 62.139 62.300 0.021 0.000 0.830 153 V CB 0.619 32.446 31.823 0.007 0.000 1.080 153 V HN 0.663 nan 8.190 nan 0.000 0.467 154 D N 4.835 125.312 120.400 0.127 0.000 2.788 154 D HA 0.655 5.295 4.640 -0.000 0.000 0.247 154 D C -0.954 175.390 176.300 0.074 0.000 1.236 154 D CA -0.118 53.955 54.000 0.122 0.000 0.898 154 D CB 1.953 42.888 40.800 0.224 0.000 1.401 154 D HN 0.323 nan 8.370 nan 0.000 0.549 155 L N 0.000 121.235 121.223 0.020 0.000 2.949 155 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 155 L CA 0.000 54.829 54.840 -0.018 0.000 0.813 155 L CB 0.000 42.040 42.059 -0.031 0.000 0.961 155 L HN 0.000 nan 8.230 nan 0.000 0.502