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 3m3y_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 0.000 176.609 176.600 0.016 0.000 0.988 72 K CA 0.000 56.295 56.287 0.013 0.000 0.838 72 K CB 0.000 32.484 32.500 -0.026 0.000 1.064 73 A N -0.620 122.131 122.820 -0.115 0.000 3.528 73 A HA 0.577 4.897 4.320 -0.000 0.000 0.068 73 A C -1.664 175.511 177.584 -0.682 0.000 1.348 73 A CA 0.059 51.889 52.037 -0.345 0.000 1.666 73 A CB 0.216 19.162 19.000 -0.089 0.000 1.615 73 A HN 0.632 nan 8.150 nan 0.000 0.716 74 I N 0.859 121.165 120.570 -0.440 0.000 2.784 74 I HA 0.235 4.405 4.170 -0.000 0.000 0.274 74 I C -2.756 173.247 176.117 -0.190 0.000 1.578 74 I CA -0.769 60.356 61.300 -0.292 0.000 1.200 74 I CB 0.250 38.069 38.000 -0.301 0.000 1.592 74 I HN 0.540 nan 8.210 nan 0.000 0.409 75 P HA -0.002 nan 4.420 nan 0.000 0.267 75 P C 0.836 178.057 177.300 -0.132 0.000 1.175 75 P CA 0.091 63.126 63.100 -0.109 0.000 0.763 75 P CB 1.408 33.058 31.700 -0.084 0.000 0.795 76 K N 1.293 121.613 120.400 -0.135 0.000 2.155 76 K HA -0.087 4.233 4.320 -0.000 0.000 0.203 76 K C 0.496 176.986 176.600 -0.183 0.000 1.052 76 K CA 0.850 57.025 56.287 -0.187 0.000 0.948 76 K CB 0.051 32.453 32.500 -0.163 0.000 0.728 76 K HN 0.615 nan 8.250 nan 0.000 0.448 77 D N 0.955 121.282 120.400 -0.122 0.000 2.302 77 D HA -0.004 4.635 4.640 -0.000 0.000 0.248 77 D C -0.702 175.551 176.300 -0.080 0.000 1.094 77 D CA -0.095 53.849 54.000 -0.093 0.000 0.897 77 D CB 1.077 41.839 40.800 -0.064 0.000 1.200 77 D HN 0.118 nan 8.370 nan 0.000 0.429 78 Q N -0.700 119.065 119.800 -0.058 0.000 2.456 78 Q HA -0.213 4.127 4.340 -0.000 0.000 0.325 78 Q C -0.914 175.060 176.000 -0.044 0.000 1.453 78 Q CA 0.596 56.378 55.803 -0.036 0.000 0.848 78 Q CB -1.435 27.285 28.738 -0.030 0.000 1.123 78 Q HN 0.438 nan 8.270 nan 0.000 0.374 79 R N -0.106 120.364 120.500 -0.050 0.000 2.407 79 R HA 0.643 4.982 4.340 -0.000 0.000 0.303 79 R C 0.881 177.269 176.300 0.147 0.000 0.981 79 R CA 0.586 56.692 56.100 0.010 0.000 0.905 79 R CB 0.930 31.124 30.300 -0.177 0.000 1.099 79 R HN 0.409 nan 8.270 nan 0.000 0.459 80 A N 1.844 124.771 122.820 0.180 0.000 1.997 80 A HA 0.022 4.342 4.320 -0.000 0.000 0.212 80 A C 0.821 178.521 177.584 0.193 0.000 1.178 80 A CA 0.787 52.917 52.037 0.155 0.000 0.698 80 A CB -0.125 18.937 19.000 0.104 0.000 0.842 80 A HN 0.752 nan 8.150 nan 0.000 0.458 81 T N -0.999 113.715 114.554 0.267 0.000 2.788 81 T HA 0.384 4.734 4.350 -0.000 0.000 0.287 81 T C 0.333 175.070 174.700 0.061 0.000 1.007 81 T CA 0.145 62.335 62.100 0.150 0.000 1.005 81 T CB 0.003 68.950 68.868 0.131 0.000 1.012 81 T HN 0.300 nan 8.240 nan 0.000 0.530 82 T N 2.744 117.259 114.554 -0.065 0.000 2.891 82 T HA 0.128 4.477 4.350 -0.000 0.000 0.296 82 T C -1.283 173.217 174.700 -0.333 0.000 1.025 82 T CA -0.868 61.181 62.100 -0.084 0.000 1.149 82 T CB 0.013 68.838 68.868 -0.071 0.000 1.007 82 T HN 0.576 nan 8.240 nan 0.000 0.528 83 P HA -0.032 nan 4.420 nan 0.000 0.233 83 P C 0.044 177.150 177.300 -0.323 0.000 1.167 83 P CA 0.531 63.447 63.100 -0.307 0.000 0.770 83 P CB 0.072 31.833 31.700 0.102 0.000 0.837 84 Y N 0.135 120.275 120.300 -0.267 0.000 2.299 84 Y HA 0.262 4.812 4.550 -0.000 0.000 0.335 84 Y C 1.454 177.211 175.900 -0.237 0.000 1.287 84 Y CA -0.462 57.528 58.100 -0.185 0.000 1.424 84 Y CB 0.250 38.638 38.460 -0.120 0.000 1.326 84 Y HN -0.195 nan 8.280 nan 0.000 0.567 85 M N 2.590 122.169 119.600 -0.034 0.000 2.180 85 M HA 0.290 4.770 4.480 -0.000 0.000 0.350 85 M C -0.238 176.047 176.300 -0.025 0.000 1.125 85 M CA -0.614 54.644 55.300 -0.071 0.000 1.031 85 M CB 0.685 33.249 32.600 -0.059 0.000 1.623 85 M HN 0.830 nan 8.290 nan 0.000 0.451 86 T N 1.669 116.202 114.554 -0.034 0.000 2.860 86 T HA 0.214 4.563 4.350 -0.000 0.000 0.299 86 T C 0.979 175.647 174.700 -0.052 0.000 1.045 86 T CA -0.245 61.846 62.100 -0.015 0.000 1.071 86 T CB 0.770 69.673 68.868 0.059 0.000 0.985 86 T HN 0.907 nan 8.240 nan 0.000 0.537 87 K N 0.547 120.848 120.400 -0.165 0.000 2.148 87 K HA -0.144 4.176 4.320 -0.000 0.000 0.204 87 K C 1.493 177.941 176.600 -0.253 0.000 1.050 87 K CA 1.372 57.504 56.287 -0.258 0.000 0.942 87 K CB -0.585 31.684 32.500 -0.385 0.000 0.724 87 K HN 0.761 nan 8.250 nan 0.000 0.446 88 Y N 1.680 121.973 120.300 -0.013 0.000 2.373 88 Y HA -0.006 4.544 4.550 -0.001 0.000 0.293 88 Y C 2.163 178.055 175.900 -0.013 0.000 1.129 88 Y CA 0.786 58.880 58.100 -0.010 0.000 1.226 88 Y CB -0.112 38.343 38.460 -0.009 0.000 1.000 88 Y HN 0.147 nan 8.280 nan 0.000 0.549 89 E N 0.472 120.736 120.200 0.106 0.000 2.007 89 E HA -0.216 4.134 4.350 -0.000 0.000 0.194 89 E C 2.263 178.877 176.600 0.025 0.000 0.999 89 E CA 1.023 57.451 56.400 0.046 0.000 0.811 89 E CB -0.151 29.554 29.700 0.008 0.000 0.762 89 E HN 0.228 nan 8.360 nan 0.000 0.450 90 R N 0.127 120.627 120.500 -0.000 0.000 2.179 90 R HA -0.325 4.015 4.340 -0.000 0.000 0.238 90 R C 2.323 178.624 176.300 0.002 0.000 1.119 90 R CA 1.868 57.964 56.100 -0.007 0.000 0.915 90 R CB -0.651 29.632 30.300 -0.028 0.000 0.870 90 R HN 0.248 nan 8.270 nan 0.000 0.432 91 A N 0.622 123.441 122.820 -0.002 0.000 1.954 91 A HA -0.309 4.011 4.320 -0.000 0.000 0.222 91 A C 2.181 179.782 177.584 0.027 0.000 1.199 91 A CA 2.279 54.324 52.037 0.013 0.000 0.657 91 A CB -0.659 18.356 19.000 0.024 0.000 0.823 91 A HN 0.507 nan 8.150 nan 0.000 0.463 92 R N -1.280 119.243 120.500 0.039 0.000 2.100 92 R HA 0.085 4.425 4.340 -0.000 0.000 0.220 92 R C 1.838 178.154 176.300 0.027 0.000 1.091 92 R CA 1.048 57.171 56.100 0.037 0.000 0.986 92 R CB -0.331 29.997 30.300 0.046 0.000 0.888 92 R HN 0.414 nan 8.270 nan 0.000 0.444 93 I N 0.737 121.321 120.570 0.025 0.000 2.179 93 I HA -0.245 3.925 4.170 -0.000 0.000 0.242 93 I C 1.977 178.107 176.117 0.022 0.000 1.088 93 I CA 1.320 62.634 61.300 0.024 0.000 1.357 93 I CB -0.190 37.823 38.000 0.022 0.000 1.051 93 I HN 0.177 nan 8.210 nan 0.000 0.409 94 L N -0.299 120.935 121.223 0.018 0.000 2.017 94 L HA -0.157 4.183 4.340 -0.000 0.000 0.208 94 L C 2.601 179.479 176.870 0.014 0.000 1.073 94 L CA 1.612 56.460 54.840 0.015 0.000 0.745 94 L CB -1.350 40.714 42.059 0.009 0.000 0.894 94 L HN 0.379 nan 8.230 nan 0.000 0.432 95 G N -0.645 108.164 108.800 0.015 0.000 2.514 95 G HA2 -0.294 3.665 3.960 -0.000 0.000 0.217 95 G HA3 -0.294 3.665 3.960 -0.000 0.000 0.217 95 G C 1.552 176.460 174.900 0.013 0.000 1.198 95 G CA 1.510 46.618 45.100 0.014 0.000 0.780 95 G HN 0.313 nan 8.290 nan 0.000 0.565 96 T N 0.225 114.789 114.554 0.017 0.000 2.788 96 T HA -0.061 4.289 4.350 -0.000 0.000 0.268 96 T C 2.414 177.124 174.700 0.015 0.000 1.044 96 T CA 1.040 63.150 62.100 0.016 0.000 1.139 96 T CB -0.098 68.782 68.868 0.021 0.000 0.867 96 T HN 0.073 nan 8.240 nan 0.000 0.454 97 R N 0.923 121.434 120.500 0.018 0.000 2.073 97 R HA 0.149 4.489 4.340 -0.000 0.000 0.229 97 R C 2.696 178.996 176.300 0.001 0.000 1.120 97 R CA 1.267 57.377 56.100 0.016 0.000 0.967 97 R CB -0.802 29.516 30.300 0.029 0.000 0.862 97 R HN 0.407 nan 8.270 nan 0.000 0.436 98 A N 1.399 124.220 122.820 0.002 0.000 2.076 98 A HA -0.145 4.174 4.320 -0.000 0.000 0.220 98 A C 2.064 179.644 177.584 -0.008 0.000 1.160 98 A CA 0.984 53.019 52.037 -0.004 0.000 0.653 98 A CB -0.436 18.564 19.000 -0.000 0.000 0.801 98 A HN 0.266 nan 8.150 nan 0.000 0.455 99 L N -0.739 120.482 121.223 -0.004 0.000 2.162 99 L HA -0.079 4.261 4.340 -0.000 0.000 0.205 99 L C 2.319 179.182 176.870 -0.011 0.000 1.086 99 L CA 1.820 56.657 54.840 -0.005 0.000 0.778 99 L CB -1.092 40.967 42.059 0.001 0.000 0.928 99 L HN 0.521 nan 8.230 nan 0.000 0.446 100 Q N -0.185 119.607 119.800 -0.013 0.000 2.046 100 Q HA -0.187 4.152 4.340 -0.000 0.000 0.200 100 Q C 2.239 178.213 176.000 -0.043 0.000 0.975 100 Q CA 1.720 57.509 55.803 -0.023 0.000 0.836 100 Q CB 0.027 28.753 28.738 -0.021 0.000 0.896 100 Q HN 0.496 nan 8.270 nan 0.000 0.428 101 I N 0.952 121.494 120.570 -0.047 0.000 2.226 101 I HA -0.279 3.891 4.170 -0.000 0.000 0.245 101 I C 2.653 178.743 176.117 -0.046 0.000 1.100 101 I CA 1.293 62.556 61.300 -0.061 0.000 1.374 101 I CB -0.358 37.610 38.000 -0.053 0.000 1.057 101 I HN 0.247 nan 8.210 nan 0.000 0.413 102 S N 0.757 116.439 115.700 -0.031 0.000 2.419 102 S HA -0.173 4.297 4.470 -0.000 0.000 0.233 102 S C 1.721 176.307 174.600 -0.024 0.000 1.016 102 S CA 1.029 59.215 58.200 -0.024 0.000 0.974 102 S CB -0.428 62.763 63.200 -0.016 0.000 0.786 102 S HN 0.401 nan 8.310 nan 0.000 0.492 103 M N 2.734 122.318 119.600 -0.027 0.000 2.608 103 M HA 0.230 4.709 4.480 -0.000 0.000 0.224 103 M C 0.128 176.407 176.300 -0.034 0.000 1.204 103 M CA -0.045 55.239 55.300 -0.026 0.000 0.984 103 M CB -0.418 32.169 32.600 -0.021 0.000 1.691 103 M HN 0.491 nan 8.290 nan 0.000 0.469 104 N N -0.922 117.752 118.700 -0.043 0.000 2.701 104 N HA -0.198 4.542 4.740 -0.000 0.000 0.250 104 N C -0.264 175.205 175.510 -0.068 0.000 1.046 104 N CA 0.543 53.561 53.050 -0.054 0.000 0.733 104 N CB -1.707 36.755 38.487 -0.041 0.000 0.973 104 N HN 0.445 nan 8.380 nan 0.000 0.541 105 A N 0.069 122.841 122.820 -0.079 0.000 2.346 105 A HA 0.553 4.873 4.320 -0.000 0.000 0.252 105 A C -1.685 175.794 177.584 -0.176 0.000 1.089 105 A CA -0.849 51.126 52.037 -0.103 0.000 0.797 105 A CB 0.004 18.950 19.000 -0.090 0.000 1.047 105 A HN 0.271 nan 8.150 nan 0.000 0.494 106 P HA 0.357 nan 4.420 nan 0.000 0.272 106 P C -0.963 175.999 177.300 -0.564 0.000 1.223 106 P CA -0.233 62.674 63.100 -0.321 0.000 0.784 106 P CB 0.680 32.215 31.700 -0.275 0.000 0.923 107 V N 2.696 122.365 119.914 -0.408 0.000 2.483 107 V HA 0.278 4.398 4.120 -0.000 0.000 0.295 107 V C 0.542 176.483 176.094 -0.254 0.000 1.035 107 V CA -0.007 62.086 62.300 -0.346 0.000 0.896 107 V CB 0.916 32.651 31.823 -0.147 0.000 0.986 107 V HN 0.534 nan 8.190 nan 0.000 0.447 108 F N 2.631 122.582 119.950 0.001 0.000 2.695 108 F HA 0.252 4.779 4.527 0.000 0.000 0.303 108 F C 0.810 176.610 175.800 0.000 0.000 1.091 108 F CA -0.205 57.795 58.000 0.001 0.000 1.300 108 F CB 0.975 39.976 39.000 0.001 0.000 1.071 108 F HN 0.489 nan 8.300 nan 0.000 0.578 109 V N -3.903 116.101 119.914 0.150 0.000 3.528 109 V HA 0.469 4.588 4.120 -0.000 0.000 0.301 109 V C -0.405 175.723 176.094 0.056 0.000 1.332 109 V CA -0.708 61.648 62.300 0.094 0.000 1.004 109 V CB 0.907 32.774 31.823 0.073 0.000 1.222 109 V HN -0.325 nan 8.190 nan 0.000 0.478 110 D N 1.339 121.762 120.400 0.038 0.000 2.894 110 D HA 0.406 5.046 4.640 -0.000 0.000 0.248 110 D C -0.010 176.299 176.300 0.016 0.000 1.291 110 D CA -0.335 53.680 54.000 0.025 0.000 0.840 110 D CB -0.793 40.020 40.800 0.022 0.000 1.044 110 D HN 0.595 nan 8.370 nan 0.000 0.484 111 L N 0.267 121.498 121.223 0.013 0.000 3.409 111 L HA -0.191 4.148 4.340 -0.000 0.000 0.366 111 L C 0.497 177.369 176.870 0.004 0.000 0.947 111 L CA 0.598 55.441 54.840 0.005 0.000 0.866 111 L CB -0.997 41.060 42.059 -0.002 0.000 1.397 111 L HN 0.034 nan 8.230 nan 0.000 0.622 112 E N 2.367 122.570 120.200 0.005 0.000 2.282 112 E HA 0.450 4.800 4.350 -0.000 0.000 0.247 112 E C 1.262 177.863 176.600 0.002 0.000 1.113 112 E CA 0.542 56.945 56.400 0.004 0.000 1.095 112 E CB -0.032 29.672 29.700 0.005 0.000 1.328 112 E HN 0.876 nan 8.360 nan 0.000 0.463 113 G N 2.041 110.841 108.800 0.001 0.000 4.039 113 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.220 113 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.220 113 G C 0.052 174.951 174.900 -0.002 0.000 1.391 113 G CA -0.103 44.996 45.100 -0.001 0.000 0.920 113 G HN 0.493 nan 8.290 nan 0.000 0.599 114 E N 2.245 122.444 120.200 -0.001 0.000 3.377 114 E HA -0.065 4.284 4.350 -0.000 0.000 0.294 114 E C 1.624 178.221 176.600 -0.005 0.000 0.760 114 E CA 1.411 57.809 56.400 -0.002 0.000 1.073 114 E CB -0.136 29.563 29.700 -0.000 0.000 0.770 114 E HN 1.009 nan 8.360 nan 0.000 0.523 115 T N -0.931 113.619 114.554 -0.006 0.000 3.010 115 T HA 0.036 4.386 4.350 -0.000 0.000 0.257 115 T C 0.348 175.043 174.700 -0.010 0.000 1.020 115 T CA -0.295 61.800 62.100 -0.008 0.000 0.938 115 T CB 0.379 69.243 68.868 -0.008 0.000 1.049 115 T HN 0.151 nan 8.240 nan 0.000 0.522 116 D N 3.489 123.884 120.400 -0.008 0.000 2.348 116 D HA 0.265 4.905 4.640 -0.000 0.000 0.253 116 D C -0.975 175.320 176.300 -0.009 0.000 1.161 116 D CA -2.222 51.774 54.000 -0.007 0.000 0.876 116 D CB 1.670 42.467 40.800 -0.005 0.000 1.160 116 D HN -0.013 nan 8.370 nan 0.000 0.459 117 P HA -0.195 nan 4.420 nan 0.000 0.215 117 P C 1.551 178.846 177.300 -0.009 0.000 1.153 117 P CA 0.663 63.755 63.100 -0.014 0.000 0.853 117 P CB 0.234 31.925 31.700 -0.014 0.000 0.788 118 L N -0.328 120.892 121.223 -0.005 0.000 2.044 118 L HA 0.023 4.363 4.340 -0.000 0.000 0.205 118 L C 2.623 179.493 176.870 -0.000 0.000 1.075 118 L CA 1.803 56.642 54.840 -0.002 0.000 0.747 118 L CB -1.184 40.875 42.059 -0.001 0.000 0.903 118 L HN -0.294 nan 8.230 nan 0.000 0.435 119 R N -0.055 120.444 120.500 -0.001 0.000 2.159 119 R HA -0.088 4.252 4.340 -0.000 0.000 0.237 119 R C 2.029 178.330 176.300 0.002 0.000 1.131 119 R CA 1.690 57.790 56.100 -0.000 0.000 0.982 119 R CB -0.744 29.555 30.300 -0.001 0.000 0.868 119 R HN 0.538 nan 8.270 nan 0.000 0.453 120 I N -0.707 119.863 120.570 -0.001 0.000 2.094 120 I HA -0.242 3.928 4.170 -0.000 0.000 0.234 120 I C 2.235 178.358 176.117 0.009 0.000 1.063 120 I CA 1.340 62.641 61.300 0.001 0.000 1.328 120 I CB -0.563 37.432 38.000 -0.009 0.000 1.058 120 I HN 0.182 nan 8.210 nan 0.000 0.400 121 A N 0.663 123.488 122.820 0.008 0.000 1.971 121 A HA -0.305 4.015 4.320 -0.000 0.000 0.222 121 A C 2.346 179.942 177.584 0.020 0.000 1.182 121 A CA 2.179 54.226 52.037 0.017 0.000 0.649 121 A CB -0.799 18.209 19.000 0.014 0.000 0.818 121 A HN 0.428 nan 8.150 nan 0.000 0.458 122 M N -1.327 118.281 119.600 0.013 0.000 2.086 122 M HA -0.174 4.306 4.480 -0.000 0.000 0.261 122 M C 2.330 178.638 176.300 0.014 0.000 1.067 122 M CA 2.217 57.523 55.300 0.011 0.000 1.116 122 M CB -0.377 32.226 32.600 0.005 0.000 1.348 122 M HN 0.502 nan 8.290 nan 0.000 0.407 123 K N 0.723 121.132 120.400 0.015 0.000 2.063 123 K HA -0.197 4.123 4.320 -0.000 0.000 0.208 123 K C 1.718 178.336 176.600 0.029 0.000 1.048 123 K CA 1.625 57.923 56.287 0.018 0.000 0.928 123 K CB -0.042 32.467 32.500 0.016 0.000 0.713 123 K HN 0.302 nan 8.250 nan 0.000 0.442 124 E N 0.123 120.347 120.200 0.040 0.000 2.204 124 E HA -0.188 4.161 4.350 -0.000 0.000 0.195 124 E C 1.883 178.515 176.600 0.053 0.000 0.990 124 E CA 0.942 57.380 56.400 0.064 0.000 0.821 124 E CB 0.038 29.791 29.700 0.088 0.000 0.750 124 E HN 0.286 nan 8.360 nan 0.000 0.477 125 L N -0.265 120.980 121.223 0.036 0.000 2.202 125 L HA 0.109 4.448 4.340 -0.000 0.000 0.205 125 L C 2.088 178.966 176.870 0.015 0.000 1.083 125 L CA 1.279 56.134 54.840 0.026 0.000 0.790 125 L CB -0.096 41.975 42.059 0.019 0.000 0.942 125 L HN -0.031 nan 8.230 nan 0.000 0.452 126 A N -0.839 121.988 122.820 0.013 0.000 2.125 126 A HA -0.140 4.180 4.320 -0.000 0.000 0.219 126 A C 1.899 179.487 177.584 0.007 0.000 1.156 126 A CA 1.537 53.578 52.037 0.007 0.000 0.671 126 A CB -0.476 18.528 19.000 0.007 0.000 0.794 126 A HN 0.623 nan 8.150 nan 0.000 0.459 127 E N -0.956 119.252 120.200 0.014 0.000 2.501 127 E HA 0.080 4.430 4.350 -0.000 0.000 0.200 127 E C -0.121 176.483 176.600 0.008 0.000 1.016 127 E CA -0.423 55.985 56.400 0.013 0.000 0.921 127 E CB 0.333 30.046 29.700 0.021 0.000 1.034 127 E HN 0.147 nan 8.360 nan 0.000 0.468 128 K N 0.455 120.859 120.400 0.007 0.000 3.104 128 K HA -0.210 4.110 4.320 -0.000 0.000 0.285 128 K C 0.190 176.785 176.600 -0.008 0.000 1.136 128 K CA 0.802 57.089 56.287 -0.000 0.000 0.842 128 K CB -1.098 31.397 32.500 -0.008 0.000 1.217 128 K HN 0.135 nan 8.250 nan 0.000 0.467 129 K N 0.316 120.719 120.400 0.004 0.000 2.520 129 K HA 0.227 4.547 4.320 -0.000 0.000 0.205 129 K C 0.620 177.231 176.600 0.019 0.000 1.035 129 K CA -0.015 56.259 56.287 -0.021 0.000 1.188 129 K CB 0.163 32.669 32.500 0.010 0.000 0.894 129 K HN 0.267 nan 8.250 nan 0.000 0.497 130 I N 3.483 124.077 120.570 0.041 0.000 2.304 130 I HA 0.113 4.283 4.170 -0.000 0.000 0.291 130 I C -1.947 174.192 176.117 0.036 0.000 1.018 130 I CA -1.893 59.455 61.300 0.080 0.000 1.260 130 I CB 1.277 39.324 38.000 0.078 0.000 1.390 130 I HN -0.191 nan 8.210 nan 0.000 0.475 131 P HA 0.392 nan 4.420 nan 0.000 0.206 131 P C -0.702 176.620 177.300 0.037 0.000 1.854 131 P CA -0.049 63.053 63.100 0.004 0.000 0.969 131 P CB 0.119 31.791 31.700 -0.047 0.000 1.843 132 L N -0.336 120.912 121.223 0.041 0.000 2.303 132 L HA 0.714 5.053 4.340 -0.000 0.000 0.266 132 L C -0.098 176.795 176.870 0.038 0.000 1.011 132 L CA -1.302 53.562 54.840 0.040 0.000 0.818 132 L CB 2.334 44.419 42.059 0.043 0.000 1.326 132 L HN -0.202 nan 8.230 nan 0.000 0.435 133 V N 2.157 122.093 119.914 0.036 0.000 2.709 133 V HA 0.470 4.590 4.120 -0.000 0.000 0.308 133 V C -0.792 175.329 176.094 0.045 0.000 1.062 133 V CA -0.530 61.799 62.300 0.049 0.000 0.901 133 V CB 2.525 34.372 31.823 0.040 0.000 1.003 133 V HN 0.374 nan 8.190 nan 0.000 0.425 134 I N 5.408 126.026 120.570 0.080 0.000 2.312 134 I HA 0.466 4.636 4.170 -0.000 0.000 0.290 134 I C 0.271 176.423 176.117 0.058 0.000 1.008 134 I CA -0.297 61.037 61.300 0.056 0.000 1.226 134 I CB 1.319 39.360 38.000 0.068 0.000 1.371 134 I HN 0.607 nan 8.210 nan 0.000 0.468 135 R N 6.827 127.288 120.500 -0.066 0.000 2.369 135 R HA 0.341 4.680 4.340 -0.000 0.000 0.310 135 R C -0.434 175.665 176.300 -0.335 0.000 1.141 135 R CA -0.571 55.422 56.100 -0.178 0.000 1.116 135 R CB 0.348 30.440 30.300 -0.347 0.000 1.135 135 R HN 0.488 nan 8.270 nan 0.000 0.529 136 R N 3.376 123.825 120.500 -0.086 0.000 2.267 136 R HA 0.092 4.432 4.340 -0.000 0.000 0.319 136 R C -0.796 175.481 176.300 -0.038 0.000 1.067 136 R CA -0.032 56.029 56.100 -0.066 0.000 0.936 136 R CB 0.679 31.034 30.300 0.091 0.000 1.006 136 R HN 0.509 nan 8.270 nan 0.000 0.452 137 Y N 3.607 123.992 120.300 0.142 0.000 2.365 137 Y HA 0.154 4.704 4.550 -0.001 0.000 0.340 137 Y C 0.689 176.662 175.900 0.122 0.000 1.016 137 Y CA -0.708 57.483 58.100 0.153 0.000 1.196 137 Y CB 0.758 39.273 38.460 0.092 0.000 1.167 137 Y HN 0.287 nan 8.280 nan 0.000 0.509 138 L N 5.893 127.303 121.223 0.312 0.000 2.453 138 L HA 0.146 4.485 4.340 -0.000 0.000 0.261 138 L C -1.299 175.665 176.870 0.157 0.000 1.179 138 L CA -1.788 53.164 54.840 0.186 0.000 0.813 138 L CB 0.707 42.852 42.059 0.142 0.000 1.110 138 L HN 0.473 nan 8.230 nan 0.000 0.466 139 P HA -0.200 nan 4.420 nan 0.000 0.216 139 P C 0.830 178.163 177.300 0.055 0.000 1.150 139 P CA 1.238 64.379 63.100 0.069 0.000 0.843 139 P CB -0.006 31.723 31.700 0.048 0.000 0.787 140 D N -1.795 118.640 120.400 0.058 0.000 2.363 140 D HA -0.017 4.623 4.640 -0.000 0.000 0.220 140 D C 1.423 177.750 176.300 0.045 0.000 0.994 140 D CA 1.201 55.226 54.000 0.042 0.000 0.890 140 D CB -0.300 40.521 40.800 0.035 0.000 0.906 140 D HN 0.281 nan 8.370 nan 0.000 0.530 141 G N 0.085 108.931 108.800 0.075 0.000 2.278 141 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.210 141 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.210 141 G C 0.494 175.533 174.900 0.231 0.000 1.000 141 G CA 0.180 45.333 45.100 0.088 0.000 0.635 141 G HN 0.434 nan 8.290 nan 0.000 0.495 142 S N 0.450 116.248 115.700 0.163 0.000 2.572 142 S HA 0.575 5.044 4.470 -0.000 0.000 0.262 142 S C -0.157 174.632 174.600 0.316 0.000 1.375 142 S CA 1.031 59.291 58.200 0.099 0.000 0.996 142 S CB 0.317 63.520 63.200 0.006 0.000 0.892 142 S HN 1.627 nan 8.310 nan 0.000 0.562 143 F N -2.176 117.872 119.950 0.163 0.000 2.708 143 F HA 0.606 5.133 4.527 -0.000 0.000 0.309 143 F C -1.384 174.467 175.800 0.084 0.000 1.120 143 F CA -1.087 57.005 58.000 0.153 0.000 0.978 143 F CB 0.964 40.087 39.000 0.205 0.000 1.283 143 F HN 0.473 nan 8.300 nan 0.000 0.439 144 E N 1.786 122.157 120.200 0.286 0.000 2.199 144 E HA 0.377 4.727 4.350 -0.000 0.000 0.269 144 E C -1.643 175.122 176.600 0.276 0.000 0.899 144 E CA -1.164 55.352 56.400 0.194 0.000 0.772 144 E CB 2.126 31.957 29.700 0.218 0.000 1.155 144 E HN 0.420 nan 8.360 nan 0.000 0.408 145 D N 2.199 122.687 120.400 0.148 0.000 2.249 145 D HA 0.259 4.899 4.640 -0.000 0.000 0.246 145 D C -0.955 175.360 176.300 0.026 0.000 1.114 145 D CA -0.086 53.996 54.000 0.137 0.000 0.854 145 D CB 0.584 41.443 40.800 0.098 0.000 1.132 145 D HN 0.261 nan 8.370 nan 0.000 0.461 146 W N 0.722 122.031 121.300 0.014 0.000 2.761 146 W HA 0.339 4.999 4.660 -0.000 0.000 0.340 146 W C 0.229 176.746 176.519 -0.003 0.000 1.072 146 W CA -0.892 56.456 57.345 0.005 0.000 1.215 146 W CB 1.041 30.503 29.460 0.003 0.000 1.420 146 W HN 0.162 nan 8.180 nan 0.000 0.519 147 S N -0.182 115.646 115.700 0.212 0.000 2.585 147 S HA 0.314 4.784 4.470 -0.000 0.000 0.277 147 S C 0.428 175.099 174.600 0.118 0.000 1.241 147 S CA -0.794 57.479 58.200 0.122 0.000 1.041 147 S CB 1.393 64.630 63.200 0.060 0.000 0.987 147 S HN 0.368 nan 8.310 nan 0.000 0.512 148 V N 1.568 121.526 119.914 0.073 0.000 2.867 148 V HA -0.119 4.001 4.120 -0.000 0.000 0.260 148 V C 2.605 178.719 176.094 0.034 0.000 1.099 148 V CA 1.783 64.111 62.300 0.047 0.000 1.122 148 V CB -1.187 30.657 31.823 0.036 0.000 0.708 148 V HN 0.965 nan 8.190 nan 0.000 0.490 149 E N 0.428 120.648 120.200 0.034 0.000 2.106 149 E HA -0.218 4.132 4.350 -0.000 0.000 0.192 149 E C 2.258 178.873 176.600 0.025 0.000 0.984 149 E CA 1.440 57.849 56.400 0.016 0.000 0.806 149 E CB 0.156 29.858 29.700 0.003 0.000 0.750 149 E HN 0.828 nan 8.360 nan 0.000 0.458 150 E N 0.005 120.242 120.200 0.061 0.000 2.431 150 E HA 0.012 4.362 4.350 -0.000 0.000 0.200 150 E C 0.258 176.922 176.600 0.106 0.000 0.995 150 E CA -0.165 56.286 56.400 0.085 0.000 0.915 150 E CB 0.296 30.060 29.700 0.107 0.000 0.930 150 E HN 0.072 nan 8.360 nan 0.000 0.496 151 L N 2.429 123.704 121.223 0.086 0.000 2.416 151 L HA 0.231 4.571 4.340 -0.000 0.000 0.272 151 L C 0.349 177.157 176.870 -0.103 0.000 1.161 151 L CA -0.244 54.588 54.840 -0.013 0.000 0.845 151 L CB 0.936 42.968 42.059 -0.045 0.000 1.119 151 L HN 0.116 nan 8.230 nan 0.000 0.464 152 I N 3.534 123.959 120.570 -0.241 0.000 2.471 152 I HA 0.062 4.232 4.170 -0.000 0.000 0.286 152 I C -0.161 175.822 176.117 -0.225 0.000 1.079 152 I CA -0.269 60.833 61.300 -0.330 0.000 1.398 152 I CB 0.797 38.342 38.000 -0.758 0.000 1.403 152 I HN 0.218 nan 8.210 nan 0.000 0.530 153 V N 6.359 126.202 119.914 -0.118 0.000 2.259 153 V HA 0.087 4.207 4.120 -0.000 0.000 0.267 153 V C 0.413 176.501 176.094 -0.010 0.000 1.051 153 V CA -0.245 62.028 62.300 -0.046 0.000 0.830 153 V CB 0.683 32.488 31.823 -0.030 0.000 1.080 153 V HN 0.742 nan 8.190 nan 0.000 0.467 154 D N 3.695 124.128 120.400 0.056 0.000 2.101 154 D HA 0.184 4.823 4.640 -0.000 0.000 0.286 154 D C 1.148 177.477 176.300 0.048 0.000 1.145 154 D CA 0.504 54.559 54.000 0.092 0.000 0.883 154 D CB -0.034 40.903 40.800 0.228 0.000 0.935 154 D HN 0.399 nan 8.370 nan 0.000 0.313 155 L N 0.000 121.250 121.223 0.045 0.000 2.949 155 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 155 L CA 0.000 54.843 54.840 0.006 0.000 0.813 155 L CB 0.000 42.052 42.059 -0.012 0.000 0.961 155 L HN 0.000 nan 8.230 nan 0.000 0.502