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 3gtp_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 0.000 176.682 176.600 0.137 0.000 0.988 72 K CA 0.000 56.343 56.287 0.092 0.000 0.838 72 K CB 0.000 32.540 32.500 0.066 0.000 1.064 73 A N -0.258 122.552 122.820 -0.016 0.000 3.659 73 A HA 0.803 5.123 4.320 -0.001 0.000 0.161 73 A C -1.519 175.730 177.584 -0.557 0.000 0.887 73 A CA -0.153 51.728 52.037 -0.261 0.000 1.478 73 A CB 0.896 19.810 19.000 -0.142 0.000 2.236 73 A HN 0.601 nan 8.150 nan 0.000 0.915 74 I N 0.511 120.824 120.570 -0.430 0.000 2.472 74 I HA 0.176 4.346 4.170 -0.001 0.000 0.306 74 I C -2.897 173.048 176.117 -0.286 0.000 1.983 74 I CA -0.516 60.570 61.300 -0.358 0.000 1.045 74 I CB 1.123 38.855 38.000 -0.446 0.000 1.701 74 I HN 0.681 nan 8.210 nan 0.000 0.552 75 P HA 0.339 nan 4.420 nan 0.000 0.278 75 P C 0.565 177.756 177.300 -0.183 0.000 1.266 75 P CA -0.494 62.507 63.100 -0.164 0.000 0.807 75 P CB 1.368 32.996 31.700 -0.120 0.000 1.094 76 K N -0.100 120.206 120.400 -0.157 0.000 2.089 76 K HA -0.142 4.177 4.320 -0.001 0.000 0.210 76 K C 0.572 177.058 176.600 -0.191 0.000 1.048 76 K CA 1.651 57.834 56.287 -0.173 0.000 0.926 76 K CB -0.083 32.342 32.500 -0.126 0.000 0.714 76 K HN 0.501 nan 8.250 nan 0.000 0.448 77 D N -0.209 120.105 120.400 -0.143 0.000 2.511 77 D HA 0.007 4.647 4.640 -0.001 0.000 0.283 77 D C -0.379 175.848 176.300 -0.121 0.000 1.198 77 D CA -0.445 53.481 54.000 -0.123 0.000 1.097 77 D CB -0.129 40.623 40.800 -0.081 0.000 1.160 77 D HN 0.110 nan 8.370 nan 0.000 0.589 78 Q N -0.555 119.197 119.800 -0.080 0.000 2.448 78 Q HA -0.216 4.123 4.340 -0.001 0.000 0.357 78 Q C -0.884 175.077 176.000 -0.065 0.000 1.443 78 Q CA 0.685 56.451 55.803 -0.062 0.000 0.996 78 Q CB -1.065 27.633 28.738 -0.067 0.000 1.180 78 Q HN 0.286 nan 8.270 nan 0.000 0.338 79 R N -0.602 119.880 120.500 -0.031 0.000 2.533 79 R HA 0.619 4.959 4.340 -0.001 0.000 0.288 79 R C 0.176 176.547 176.300 0.120 0.000 1.039 79 R CA 0.426 56.535 56.100 0.014 0.000 0.909 79 R CB 1.402 31.643 30.300 -0.098 0.000 1.195 79 R HN 0.311 nan 8.270 nan 0.000 0.438 80 A N 1.151 124.063 122.820 0.153 0.000 2.010 80 A HA 0.130 4.449 4.320 -0.001 0.000 0.210 80 A C 0.054 177.750 177.584 0.187 0.000 1.479 80 A CA 0.616 52.737 52.037 0.139 0.000 0.748 80 A CB -0.386 18.662 19.000 0.081 0.000 1.125 80 A HN 0.777 nan 8.150 nan 0.000 0.522 81 T N 2.028 116.701 114.554 0.199 0.000 2.187 81 T HA -0.119 4.231 4.350 -0.001 0.000 0.562 81 T C 0.207 174.948 174.700 0.068 0.000 1.028 81 T CA 0.595 62.812 62.100 0.194 0.000 3.580 81 T CB -1.892 67.237 68.868 0.435 0.000 1.059 81 T HN 0.640 nan 8.240 nan 0.000 0.281 82 T N 7.086 121.624 114.554 -0.026 0.000 2.525 82 T HA 0.046 4.395 4.350 -0.001 0.000 0.239 82 T C -0.330 174.222 174.700 -0.248 0.000 1.047 82 T CA -0.219 61.829 62.100 -0.086 0.000 1.215 82 T CB 0.224 69.045 68.868 -0.078 0.000 1.025 82 T HN 0.560 nan 8.240 nan 0.000 0.487 83 P HA -0.102 nan 4.420 nan 0.000 0.220 83 P C 0.626 177.773 177.300 -0.254 0.000 1.148 83 P CA 0.869 63.748 63.100 -0.369 0.000 0.803 83 P CB 0.085 31.874 31.700 0.148 0.000 0.782 84 Y N -0.346 119.797 120.300 -0.262 0.000 2.285 84 Y HA 0.080 4.630 4.550 -0.001 0.000 0.356 84 Y C 1.660 177.431 175.900 -0.215 0.000 1.267 84 Y CA -0.056 57.935 58.100 -0.181 0.000 1.574 84 Y CB -0.330 38.064 38.460 -0.111 0.000 1.378 84 Y HN -0.161 nan 8.280 nan 0.000 0.679 85 M N 1.448 121.036 119.600 -0.020 0.000 2.129 85 M HA 0.192 4.672 4.480 -0.001 0.000 0.348 85 M C -0.326 175.969 176.300 -0.009 0.000 1.116 85 M CA -0.665 54.601 55.300 -0.056 0.000 1.022 85 M CB 0.678 33.240 32.600 -0.064 0.000 1.599 85 M HN 0.797 nan 8.290 nan 0.000 0.449 86 T N 1.530 116.080 114.554 -0.006 0.000 2.916 86 T HA 0.150 4.500 4.350 -0.001 0.000 0.303 86 T C 1.083 175.782 174.700 -0.001 0.000 1.025 86 T CA -0.393 61.731 62.100 0.041 0.000 1.142 86 T CB 0.702 69.648 68.868 0.129 0.000 0.947 86 T HN 0.880 nan 8.240 nan 0.000 0.544 87 K N 2.349 122.689 120.400 -0.100 0.000 2.074 87 K HA -0.235 4.085 4.320 -0.001 0.000 0.209 87 K C 1.444 177.915 176.600 -0.215 0.000 1.048 87 K CA 1.719 57.877 56.287 -0.214 0.000 0.926 87 K CB -0.823 31.470 32.500 -0.345 0.000 0.713 87 K HN 0.750 nan 8.250 nan 0.000 0.444 88 Y N 2.097 122.396 120.300 -0.001 0.000 2.128 88 Y HA -0.185 4.364 4.550 -0.001 0.000 0.284 88 Y C 2.446 178.348 175.900 0.004 0.000 1.154 88 Y CA 1.677 59.778 58.100 0.002 0.000 1.149 88 Y CB -0.433 38.029 38.460 0.003 0.000 0.976 88 Y HN 0.184 nan 8.280 nan 0.000 0.505 89 E N 0.201 120.492 120.200 0.152 0.000 2.021 89 E HA -0.300 4.050 4.350 -0.001 0.000 0.200 89 E C 2.334 178.963 176.600 0.048 0.000 1.015 89 E CA 1.555 58.006 56.400 0.084 0.000 0.824 89 E CB -0.296 29.433 29.700 0.047 0.000 0.762 89 E HN 0.370 nan 8.360 nan 0.000 0.454 90 R N 1.026 121.535 120.500 0.015 0.000 2.103 90 R HA -0.232 4.108 4.340 -0.001 0.000 0.234 90 R C 2.364 178.665 176.300 0.001 0.000 1.132 90 R CA 1.809 57.908 56.100 -0.002 0.000 0.925 90 R CB -0.568 29.716 30.300 -0.026 0.000 0.842 90 R HN 0.175 nan 8.270 nan 0.000 0.430 91 A N 1.333 124.144 122.820 -0.014 0.000 1.915 91 A HA -0.308 4.011 4.320 -0.001 0.000 0.220 91 A C 2.320 179.913 177.584 0.016 0.000 1.198 91 A CA 2.223 54.255 52.037 -0.010 0.000 0.647 91 A CB -0.806 18.180 19.000 -0.024 0.000 0.825 91 A HN 0.593 nan 8.150 nan 0.000 0.456 92 R N -0.625 119.897 120.500 0.037 0.000 2.092 92 R HA -0.082 4.257 4.340 -0.001 0.000 0.231 92 R C 1.893 178.214 176.300 0.036 0.000 1.119 92 R CA 1.636 57.762 56.100 0.043 0.000 0.970 92 R CB -0.306 30.031 30.300 0.060 0.000 0.864 92 R HN 0.468 nan 8.270 nan 0.000 0.440 93 I N 1.056 121.648 120.570 0.036 0.000 2.142 93 I HA -0.268 3.902 4.170 -0.001 0.000 0.240 93 I C 2.297 178.430 176.117 0.027 0.000 1.078 93 I CA 1.314 62.636 61.300 0.036 0.000 1.343 93 I CB -1.210 36.813 38.000 0.039 0.000 1.046 93 I HN 0.274 nan 8.210 nan 0.000 0.405 94 L N 0.755 121.989 121.223 0.018 0.000 1.978 94 L HA -0.213 4.126 4.340 -0.001 0.000 0.218 94 L C 2.785 179.662 176.870 0.011 0.000 1.075 94 L CA 2.017 56.864 54.840 0.011 0.000 0.767 94 L CB -1.451 40.610 42.059 0.003 0.000 0.890 94 L HN 0.318 nan 8.230 nan 0.000 0.434 95 G N -0.753 108.054 108.800 0.012 0.000 2.574 95 G HA2 -0.328 3.632 3.960 -0.001 0.000 0.220 95 G HA3 -0.328 3.632 3.960 -0.001 0.000 0.220 95 G C 1.505 176.412 174.900 0.012 0.000 1.173 95 G CA 1.674 46.781 45.100 0.011 0.000 0.772 95 G HN 0.403 nan 8.290 nan 0.000 0.585 96 T N 0.097 114.662 114.554 0.018 0.000 2.881 96 T HA -0.023 4.327 4.350 -0.001 0.000 0.270 96 T C 2.416 177.125 174.700 0.014 0.000 1.068 96 T CA 1.032 63.144 62.100 0.019 0.000 1.131 96 T CB -0.030 68.855 68.868 0.028 0.000 0.871 96 T HN 0.053 nan 8.240 nan 0.000 0.479 97 R N 1.290 121.799 120.500 0.014 0.000 2.080 97 R HA 0.299 4.639 4.340 -0.001 0.000 0.222 97 R C 2.701 178.997 176.300 -0.007 0.000 1.107 97 R CA 1.194 57.297 56.100 0.005 0.000 0.980 97 R CB -1.184 29.124 30.300 0.012 0.000 0.879 97 R HN 0.397 nan 8.270 nan 0.000 0.439 98 A N 2.016 124.835 122.820 -0.003 0.000 1.997 98 A HA -0.182 4.138 4.320 -0.001 0.000 0.221 98 A C 2.095 179.673 177.584 -0.010 0.000 1.172 98 A CA 1.372 53.405 52.037 -0.007 0.000 0.645 98 A CB -0.601 18.397 19.000 -0.003 0.000 0.813 98 A HN 0.291 nan 8.150 nan 0.000 0.454 99 L N -0.644 120.575 121.223 -0.007 0.000 1.993 99 L HA -0.158 4.181 4.340 -0.001 0.000 0.206 99 L C 2.397 179.258 176.870 -0.015 0.000 1.074 99 L CA 2.399 57.234 54.840 -0.008 0.000 0.746 99 L CB -1.547 40.510 42.059 -0.003 0.000 0.896 99 L HN 0.529 nan 8.230 nan 0.000 0.435 100 Q N -0.053 119.737 119.800 -0.017 0.000 2.082 100 Q HA -0.291 4.049 4.340 -0.001 0.000 0.211 100 Q C 2.171 178.144 176.000 -0.045 0.000 1.002 100 Q CA 2.735 58.520 55.803 -0.030 0.000 0.868 100 Q CB -0.306 28.412 28.738 -0.032 0.000 0.931 100 Q HN 0.570 nan 8.270 nan 0.000 0.414 101 I N 0.514 121.054 120.570 -0.049 0.000 2.118 101 I HA -0.330 3.839 4.170 -0.001 0.000 0.241 101 I C 2.473 178.564 176.117 -0.044 0.000 1.070 101 I CA 1.574 62.840 61.300 -0.058 0.000 1.327 101 I CB -0.513 37.458 38.000 -0.048 0.000 1.034 101 I HN 0.228 nan 8.210 nan 0.000 0.405 102 S N 0.010 115.691 115.700 -0.031 0.000 2.584 102 S HA -0.041 4.429 4.470 -0.001 0.000 0.240 102 S C 1.236 175.822 174.600 -0.023 0.000 0.975 102 S CA 0.655 58.841 58.200 -0.024 0.000 0.949 102 S CB -0.412 62.778 63.200 -0.017 0.000 0.761 102 S HN 0.417 nan 8.310 nan 0.000 0.536 103 M N 3.203 122.787 119.600 -0.028 0.000 3.109 103 M HA 0.238 4.717 4.480 -0.001 0.000 0.274 103 M C -0.248 176.033 176.300 -0.031 0.000 1.171 103 M CA -0.358 54.927 55.300 -0.025 0.000 0.856 103 M CB 0.259 32.847 32.600 -0.021 0.000 1.335 103 M HN 0.420 nan 8.290 nan 0.000 0.531 104 N N 0.272 118.952 118.700 -0.034 0.000 2.745 104 N HA -0.196 4.544 4.740 -0.001 0.000 0.271 104 N C -0.638 174.842 175.510 -0.051 0.000 0.960 104 N CA 0.726 53.752 53.050 -0.040 0.000 0.833 104 N CB -0.954 37.516 38.487 -0.030 0.000 0.919 104 N HN 0.472 nan 8.380 nan 0.000 0.566 105 A N 0.320 123.098 122.820 -0.070 0.000 2.306 105 A HA 0.734 5.054 4.320 -0.001 0.000 0.330 105 A C -1.898 175.593 177.584 -0.154 0.000 1.146 105 A CA -1.501 50.480 52.037 -0.094 0.000 0.827 105 A CB 0.526 19.473 19.000 -0.089 0.000 1.178 105 A HN 0.309 nan 8.150 nan 0.000 0.490 106 P HA 0.284 nan 4.420 nan 0.000 0.267 106 P C -0.814 176.200 177.300 -0.476 0.000 1.200 106 P CA -0.023 62.907 63.100 -0.284 0.000 0.772 106 P CB 0.416 31.948 31.700 -0.279 0.000 0.855 107 V N 2.321 122.019 119.914 -0.361 0.000 2.547 107 V HA 0.326 4.446 4.120 -0.001 0.000 0.299 107 V C 0.435 176.397 176.094 -0.221 0.000 1.040 107 V CA -0.200 61.909 62.300 -0.318 0.000 0.913 107 V CB 1.321 33.070 31.823 -0.124 0.000 0.992 107 V HN 0.514 nan 8.190 nan 0.000 0.449 108 F N 1.703 121.656 119.950 0.005 0.000 2.639 108 F HA 0.397 4.924 4.527 -0.000 0.000 0.302 108 F C 0.343 176.145 175.800 0.004 0.000 1.097 108 F CA -0.207 57.796 58.000 0.005 0.000 1.294 108 F CB 1.067 40.071 39.000 0.006 0.000 1.027 108 F HN 0.290 nan 8.300 nan 0.000 0.550 109 V N -1.119 118.886 119.914 0.152 0.000 3.155 109 V HA 0.305 4.425 4.120 -0.001 0.000 0.313 109 V C -0.960 175.170 176.094 0.060 0.000 1.162 109 V CA -1.039 61.316 62.300 0.092 0.000 1.048 109 V CB 2.130 33.991 31.823 0.064 0.000 1.092 109 V HN -0.224 nan 8.190 nan 0.000 0.447 110 D N 2.381 122.806 120.400 0.042 0.000 2.396 110 D HA 0.403 5.042 4.640 -0.001 0.000 0.225 110 D C -0.500 175.812 176.300 0.019 0.000 1.121 110 D CA -0.407 53.610 54.000 0.029 0.000 0.853 110 D CB 1.066 41.881 40.800 0.025 0.000 1.043 110 D HN 0.154 nan 8.370 nan 0.000 0.500 111 L N 2.243 123.474 121.223 0.013 0.000 2.617 111 L HA 0.046 4.386 4.340 -0.001 0.000 0.282 111 L C 1.649 178.523 176.870 0.006 0.000 1.174 111 L CA 0.300 55.144 54.840 0.007 0.000 1.016 111 L CB -1.011 41.048 42.059 0.001 0.000 1.337 111 L HN 0.465 nan 8.230 nan 0.000 0.460 112 E N 1.748 121.952 120.200 0.007 0.000 2.515 112 E HA -0.035 4.315 4.350 -0.001 0.000 0.201 112 E C 1.213 177.815 176.600 0.004 0.000 1.071 112 E CA 0.740 57.143 56.400 0.006 0.000 0.880 112 E CB 0.361 30.065 29.700 0.006 0.000 0.828 112 E HN 0.947 nan 8.360 nan 0.000 0.540 113 G N 0.353 109.154 108.800 0.002 0.000 4.080 113 G HA2 -0.111 3.848 3.960 -0.001 0.000 0.219 113 G HA3 -0.111 3.848 3.960 -0.001 0.000 0.219 113 G C -0.207 174.692 174.900 -0.001 0.000 0.843 113 G CA -0.552 44.549 45.100 0.001 0.000 0.856 113 G HN 0.181 nan 8.290 nan 0.000 0.616 114 E N 0.755 120.954 120.200 -0.001 0.000 2.319 114 E HA 0.526 4.875 4.350 -0.001 0.000 0.268 114 E C 0.673 177.270 176.600 -0.004 0.000 1.050 114 E CA 0.269 56.667 56.400 -0.002 0.000 0.878 114 E CB 1.350 31.048 29.700 -0.002 0.000 1.066 114 E HN 0.279 nan 8.360 nan 0.000 0.406 115 T N -2.506 112.045 114.554 -0.006 0.000 3.186 115 T HA 0.041 4.391 4.350 -0.001 0.000 0.292 115 T C -0.164 174.530 174.700 -0.010 0.000 0.915 115 T CA -0.501 61.594 62.100 -0.008 0.000 0.902 115 T CB -0.078 68.785 68.868 -0.008 0.000 1.192 115 T HN 0.356 nan 8.240 nan 0.000 0.563 116 D N 3.654 124.049 120.400 -0.008 0.000 2.343 116 D HA 0.263 4.902 4.640 -0.001 0.000 0.255 116 D C -0.855 175.439 176.300 -0.010 0.000 1.187 116 D CA -1.959 52.036 54.000 -0.009 0.000 0.875 116 D CB 1.555 42.351 40.800 -0.007 0.000 1.136 116 D HN -0.011 nan 8.370 nan 0.000 0.469 117 P HA -0.169 nan 4.420 nan 0.000 0.217 117 P C 1.524 178.817 177.300 -0.012 0.000 1.150 117 P CA 0.541 63.632 63.100 -0.016 0.000 0.832 117 P CB 0.139 31.829 31.700 -0.017 0.000 0.787 118 L N 0.114 121.332 121.223 -0.009 0.000 2.027 118 L HA 0.014 4.354 4.340 -0.001 0.000 0.206 118 L C 2.642 179.509 176.870 -0.005 0.000 1.074 118 L CA 1.845 56.682 54.840 -0.006 0.000 0.745 118 L CB -1.210 40.846 42.059 -0.005 0.000 0.898 118 L HN -0.284 nan 8.230 nan 0.000 0.433 119 R N -0.823 119.673 120.500 -0.005 0.000 2.189 119 R HA -0.068 4.272 4.340 -0.001 0.000 0.223 119 R C 1.995 178.294 176.300 -0.003 0.000 1.092 119 R CA 1.353 57.451 56.100 -0.004 0.000 0.989 119 R CB -0.352 29.945 30.300 -0.004 0.000 0.876 119 R HN 0.453 nan 8.270 nan 0.000 0.457 120 I N -0.334 120.233 120.570 -0.004 0.000 2.333 120 I HA -0.028 4.142 4.170 -0.001 0.000 0.246 120 I C 1.959 178.076 176.117 0.001 0.000 1.106 120 I CA 1.180 62.478 61.300 -0.004 0.000 1.411 120 I CB -0.348 37.645 38.000 -0.012 0.000 1.082 120 I HN 0.188 nan 8.210 nan 0.000 0.420 121 A N -0.181 122.639 122.820 -0.001 0.000 1.972 121 A HA -0.218 4.101 4.320 -0.001 0.000 0.219 121 A C 2.329 179.920 177.584 0.011 0.000 1.169 121 A CA 1.644 53.685 52.037 0.006 0.000 0.635 121 A CB -0.613 18.390 19.000 0.004 0.000 0.810 121 A HN 0.387 nan 8.150 nan 0.000 0.446 122 M N -1.104 118.499 119.600 0.005 0.000 2.213 122 M HA -0.148 4.332 4.480 -0.001 0.000 0.263 122 M C 2.212 178.516 176.300 0.007 0.000 1.062 122 M CA 1.946 57.248 55.300 0.003 0.000 1.105 122 M CB -0.266 32.334 32.600 -0.001 0.000 1.385 122 M HN 0.476 nan 8.290 nan 0.000 0.417 123 K N 0.843 121.248 120.400 0.010 0.000 2.031 123 K HA -0.119 4.200 4.320 -0.001 0.000 0.205 123 K C 1.665 178.280 176.600 0.025 0.000 1.049 123 K CA 1.274 57.570 56.287 0.015 0.000 0.939 123 K CB 0.051 32.559 32.500 0.014 0.000 0.717 123 K HN 0.255 nan 8.250 nan 0.000 0.438 124 E N 0.429 120.649 120.200 0.034 0.000 2.171 124 E HA -0.238 4.112 4.350 -0.001 0.000 0.197 124 E C 1.958 178.587 176.600 0.049 0.000 0.997 124 E CA 1.274 57.708 56.400 0.056 0.000 0.810 124 E CB -0.083 29.657 29.700 0.067 0.000 0.738 124 E HN 0.261 nan 8.360 nan 0.000 0.467 125 L N 0.553 121.795 121.223 0.031 0.000 2.034 125 L HA -0.002 4.338 4.340 -0.001 0.000 0.203 125 L C 2.239 179.116 176.870 0.012 0.000 1.074 125 L CA 1.725 56.578 54.840 0.022 0.000 0.748 125 L CB -0.458 41.609 42.059 0.012 0.000 0.905 125 L HN 0.002 nan 8.230 nan 0.000 0.439 126 A N -1.095 121.730 122.820 0.007 0.000 2.204 126 A HA -0.221 4.099 4.320 -0.001 0.000 0.220 126 A C 1.752 179.340 177.584 0.005 0.000 1.165 126 A CA 2.004 54.042 52.037 0.002 0.000 0.671 126 A CB -0.610 18.390 19.000 0.001 0.000 0.792 126 A HN 0.697 nan 8.150 nan 0.000 0.473 127 E N -1.341 118.868 120.200 0.014 0.000 2.812 127 E HA 0.121 4.471 4.350 -0.001 0.000 0.211 127 E C -0.315 176.296 176.600 0.019 0.000 0.986 127 E CA -0.428 55.981 56.400 0.016 0.000 1.119 127 E CB 0.393 30.107 29.700 0.024 0.000 1.046 127 E HN 0.264 nan 8.360 nan 0.000 0.474 128 K N 0.810 121.221 120.400 0.018 0.000 3.020 128 K HA -0.214 4.106 4.320 -0.001 0.000 0.266 128 K C -0.417 176.199 176.600 0.025 0.000 1.067 128 K CA 0.946 57.244 56.287 0.019 0.000 0.780 128 K CB -1.168 31.337 32.500 0.008 0.000 1.220 128 K HN 0.217 nan 8.250 nan 0.000 0.483 129 K N 0.608 121.035 120.400 0.045 0.000 2.805 129 K HA 0.354 4.674 4.320 -0.001 0.000 0.227 129 K C -0.127 176.548 176.600 0.124 0.000 1.207 129 K CA -0.134 56.186 56.287 0.056 0.000 1.153 129 K CB 0.319 32.857 32.500 0.064 0.000 1.688 129 K HN 0.100 nan 8.250 nan 0.000 0.467 130 I N 2.431 123.059 120.570 0.097 0.000 2.439 130 I HA 0.204 4.374 4.170 -0.001 0.000 0.285 130 I C -2.093 174.085 176.117 0.102 0.000 1.021 130 I CA -2.166 59.208 61.300 0.123 0.000 1.091 130 I CB 2.079 40.134 38.000 0.091 0.000 1.242 130 I HN 0.079 nan 8.210 nan 0.000 0.439 131 P HA 0.284 nan 4.420 nan 0.000 0.218 131 P C -0.916 176.438 177.300 0.090 0.000 1.793 131 P CA 0.146 63.303 63.100 0.096 0.000 0.941 131 P CB -0.210 31.564 31.700 0.124 0.000 1.919 132 L N -0.099 121.175 121.223 0.085 0.000 2.370 132 L HA 0.634 4.973 4.340 -0.001 0.000 0.266 132 L C -0.211 176.717 176.870 0.097 0.000 1.002 132 L CA -1.354 53.537 54.840 0.085 0.000 0.818 132 L CB 2.750 44.858 42.059 0.081 0.000 1.325 132 L HN -0.213 nan 8.230 nan 0.000 0.418 133 V N 3.687 123.664 119.914 0.105 0.000 2.448 133 V HA 0.441 4.560 4.120 -0.001 0.000 0.295 133 V C 0.043 176.230 176.094 0.156 0.000 1.025 133 V CA -0.579 61.801 62.300 0.134 0.000 0.859 133 V CB 1.869 33.764 31.823 0.119 0.000 0.988 133 V HN 0.421 nan 8.190 nan 0.000 0.431 134 I N 5.982 126.671 120.570 0.197 0.000 2.634 134 I HA 0.285 4.455 4.170 -0.001 0.000 0.284 134 I C 0.476 176.750 176.117 0.262 0.000 1.124 134 I CA 0.262 61.689 61.300 0.211 0.000 1.417 134 I CB 0.790 38.912 38.000 0.203 0.000 1.396 134 I HN 0.659 nan 8.210 nan 0.000 0.571 135 R N 6.284 126.939 120.500 0.259 0.000 2.310 135 R HA 0.368 4.708 4.340 -0.001 0.000 0.316 135 R C -0.754 175.763 176.300 0.362 0.000 1.004 135 R CA -0.608 55.677 56.100 0.308 0.000 0.900 135 R CB 0.640 31.119 30.300 0.298 0.000 1.152 135 R HN 0.538 nan 8.270 nan 0.000 0.513 136 R N 3.412 124.111 120.500 0.332 0.000 2.221 136 R HA 0.171 4.511 4.340 -0.001 0.000 0.327 136 R C -1.025 175.444 176.300 0.282 0.000 1.033 136 R CA -0.391 55.894 56.100 0.308 0.000 0.887 136 R CB 0.877 31.342 30.300 0.275 0.000 1.057 136 R HN 0.457 nan 8.270 nan 0.000 0.455 137 Y N 3.392 123.782 120.300 0.151 0.000 2.404 137 Y HA 0.203 4.753 4.550 -0.000 0.000 0.344 137 Y C 0.296 176.265 175.900 0.115 0.000 0.970 137 Y CA -0.379 57.810 58.100 0.147 0.000 1.180 137 Y CB 0.765 39.276 38.460 0.086 0.000 1.138 137 Y HN 0.349 nan 8.280 nan 0.000 0.510 138 L N 6.598 127.925 121.223 0.175 0.000 2.371 138 L HA 0.213 4.553 4.340 -0.001 0.000 0.272 138 L C -1.023 175.927 176.870 0.134 0.000 1.124 138 L CA -1.661 53.255 54.840 0.128 0.000 0.816 138 L CB 0.931 43.037 42.059 0.078 0.000 1.129 138 L HN 0.473 nan 8.230 nan 0.000 0.448 139 P HA -0.208 nan 4.420 nan 0.000 0.220 139 P C 0.565 177.916 177.300 0.084 0.000 1.144 139 P CA 1.239 64.391 63.100 0.087 0.000 0.800 139 P CB 0.041 31.775 31.700 0.058 0.000 0.772 140 D N -1.097 119.350 120.400 0.080 0.000 2.289 140 D HA 0.021 4.661 4.640 -0.001 0.000 0.207 140 D C 1.566 177.918 176.300 0.087 0.000 0.966 140 D CA 1.313 55.354 54.000 0.069 0.000 0.868 140 D CB -0.552 40.277 40.800 0.049 0.000 0.943 140 D HN 0.283 nan 8.370 nan 0.000 0.514 141 G N -0.263 108.611 108.800 0.123 0.000 2.260 141 G HA2 -0.184 3.775 3.960 -0.001 0.000 0.179 141 G HA3 -0.184 3.775 3.960 -0.001 0.000 0.179 141 G C 0.448 175.454 174.900 0.176 0.000 1.002 141 G CA 0.297 45.487 45.100 0.149 0.000 0.677 141 G HN 0.714 nan 8.290 nan 0.000 0.486 142 S N 0.073 115.864 115.700 0.151 0.000 2.632 142 S HA 0.927 5.397 4.470 -0.001 0.000 0.267 142 S C -0.111 174.601 174.600 0.187 0.000 1.193 142 S CA 0.253 58.562 58.200 0.183 0.000 1.003 142 S CB 1.351 64.544 63.200 -0.012 0.000 1.073 142 S HN 1.780 nan 8.310 nan 0.000 0.553 143 F N -3.404 116.417 119.950 -0.215 0.000 2.799 143 F HA 0.703 5.229 4.527 -0.001 0.000 0.316 143 F C -1.564 174.148 175.800 -0.146 0.000 1.155 143 F CA -1.084 56.738 58.000 -0.297 0.000 0.916 143 F CB 0.937 39.535 39.000 -0.672 0.000 1.294 143 F HN 0.592 nan 8.300 nan 0.000 0.447 144 E N 0.792 120.988 120.200 -0.006 0.000 2.292 144 E HA 0.352 4.701 4.350 -0.001 0.000 0.272 144 E C -1.950 174.713 176.600 0.104 0.000 0.881 144 E CA -1.079 55.294 56.400 -0.045 0.000 0.754 144 E CB 2.619 32.369 29.700 0.084 0.000 1.201 144 E HN 0.500 nan 8.360 nan 0.000 0.425 145 D N 1.516 121.874 120.400 -0.070 0.000 2.168 145 D HA 0.386 5.026 4.640 -0.001 0.000 0.246 145 D C -1.151 175.060 176.300 -0.147 0.000 1.050 145 D CA -0.073 53.936 54.000 0.016 0.000 0.857 145 D CB 0.670 41.471 40.800 0.002 0.000 1.169 145 D HN 0.214 nan 8.370 nan 0.000 0.453 146 W N 1.456 122.784 121.300 0.047 0.000 2.687 146 W HA 0.262 4.922 4.660 -0.001 0.000 0.328 146 W C 0.128 176.670 176.519 0.037 0.000 1.012 146 W CA -0.930 56.437 57.345 0.036 0.000 1.262 146 W CB 0.848 30.333 29.460 0.041 0.000 1.331 146 W HN 0.234 nan 8.180 nan 0.000 0.433 147 S N -0.027 115.797 115.700 0.206 0.000 2.576 147 S HA 0.122 4.591 4.470 -0.001 0.000 0.272 147 S C 0.548 175.244 174.600 0.159 0.000 1.352 147 S CA -0.534 57.754 58.200 0.146 0.000 1.021 147 S CB 1.112 64.364 63.200 0.086 0.000 0.887 147 S HN 0.415 nan 8.310 nan 0.000 0.542 148 V N 1.419 121.400 119.914 0.111 0.000 3.592 148 V HA 0.007 4.126 4.120 -0.001 0.000 0.272 148 V C 1.896 178.027 176.094 0.063 0.000 1.228 148 V CA 0.976 63.327 62.300 0.084 0.000 1.173 148 V CB -1.840 30.024 31.823 0.067 0.000 0.873 148 V HN 0.868 nan 8.190 nan 0.000 0.476 149 E N 0.530 120.770 120.200 0.067 0.000 2.060 149 E HA -0.116 4.234 4.350 -0.001 0.000 0.189 149 E C 2.114 178.752 176.600 0.064 0.000 0.974 149 E CA 0.974 57.403 56.400 0.048 0.000 0.808 149 E CB -0.022 29.700 29.700 0.035 0.000 0.768 149 E HN 0.655 nan 8.360 nan 0.000 0.453 150 E N 0.934 121.203 120.200 0.114 0.000 2.031 150 E HA -0.133 4.217 4.350 -0.001 0.000 0.193 150 E C 0.289 176.992 176.600 0.172 0.000 0.994 150 E CA 0.405 56.908 56.400 0.170 0.000 0.800 150 E CB -0.169 29.695 29.700 0.272 0.000 0.752 150 E HN 0.099 nan 8.360 nan 0.000 0.447 151 L N 1.981 123.301 121.223 0.161 0.000 2.559 151 L HA -0.058 4.282 4.340 -0.001 0.000 0.282 151 L C 0.458 177.279 176.870 -0.082 0.000 1.232 151 L CA 0.298 55.136 54.840 -0.002 0.000 0.885 151 L CB 0.056 42.079 42.059 -0.060 0.000 1.131 151 L HN 0.074 nan 8.230 nan 0.000 0.498 152 I N 2.825 123.266 120.570 -0.215 0.000 2.779 152 I HA 0.108 4.277 4.170 -0.001 0.000 0.285 152 I C -0.050 175.888 176.117 -0.299 0.000 1.134 152 I CA -0.253 60.846 61.300 -0.333 0.000 1.398 152 I CB 0.943 38.514 38.000 -0.714 0.000 1.404 152 I HN 0.198 nan 8.210 nan 0.000 0.587 153 V N 4.856 124.636 119.914 -0.222 0.000 2.289 153 V HA 0.118 4.238 4.120 -0.001 0.000 0.272 153 V C 0.208 176.224 176.094 -0.130 0.000 1.026 153 V CA -0.393 61.818 62.300 -0.149 0.000 0.807 153 V CB 0.784 32.558 31.823 -0.082 0.000 1.044 153 V HN 0.736 nan 8.190 nan 0.000 0.443 154 D N 2.993 123.316 120.400 -0.129 0.000 1.992 154 D HA 0.350 4.990 4.640 -0.001 0.000 0.304 154 D C 0.900 177.197 176.300 -0.005 0.000 1.099 154 D CA 0.435 54.415 54.000 -0.033 0.000 0.846 154 D CB 0.206 41.062 40.800 0.093 0.000 1.011 154 D HN 0.298 nan 8.370 nan 0.000 0.336 155 L N 0.000 121.240 121.223 0.028 0.000 2.949 155 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 155 L CA 0.000 54.844 54.840 0.007 0.000 0.813 155 L CB 0.000 42.051 42.059 -0.013 0.000 0.961 155 L HN 0.000 nan 8.230 nan 0.000 0.502