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 1twa_1_F DATA FIRST_RESID 72 DATA SEQUENCE KAIPKDQRAT TPYMTKYERA RILGTRALQI SMNAPVFVDL EGETDPLRIA DATA SEQUENCE MKELAEKKIP LVIRRYLPDG SFEDWSVEEL IVD 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 0.000 176.382 176.600 -0.363 0.000 0.988 72 K CA 0.000 56.242 56.287 -0.074 0.000 0.838 72 K CB 0.000 32.482 32.500 -0.030 0.000 1.064 73 A N 1.366 123.596 122.820 -0.983 0.000 2.721 73 A HA -0.141 4.179 4.320 0.000 0.000 0.331 73 A C -0.066 177.201 177.584 -0.528 0.000 1.994 73 A CA 0.475 51.826 52.037 -1.143 0.000 2.235 73 A CB -0.210 18.372 19.000 -0.696 0.000 1.318 73 A HN 0.446 nan 8.150 nan 0.000 0.571 74 I N 3.509 123.844 120.570 -0.393 0.000 2.512 74 I HA 0.359 4.529 4.170 0.000 0.000 0.287 74 I C -2.094 173.939 176.117 -0.139 0.000 1.069 74 I CA -1.863 59.311 61.300 -0.210 0.000 1.056 74 I CB 1.716 39.629 38.000 -0.146 0.000 1.229 74 I HN 0.612 nan 8.210 nan 0.000 0.429 75 P HA 0.091 nan 4.420 nan 0.000 0.268 75 P C 0.699 177.934 177.300 -0.109 0.000 1.205 75 P CA -0.264 62.780 63.100 -0.094 0.000 0.771 75 P CB 1.144 32.799 31.700 -0.074 0.000 0.858 76 K N 1.205 121.529 120.400 -0.126 0.000 2.207 76 K HA -0.228 4.092 4.320 0.000 0.000 0.208 76 K C 0.399 176.894 176.600 -0.175 0.000 1.046 76 K CA 1.601 57.776 56.287 -0.187 0.000 0.929 76 K CB -0.068 32.320 32.500 -0.187 0.000 0.720 76 K HN 0.449 nan 8.250 nan 0.000 0.463 77 D N -0.683 119.647 120.400 -0.116 0.000 2.432 77 D HA 0.112 4.752 4.640 0.000 0.000 0.258 77 D C -0.007 176.255 176.300 -0.062 0.000 1.146 77 D CA 0.004 53.953 54.000 -0.086 0.000 1.015 77 D CB 1.034 41.797 40.800 -0.062 0.000 1.107 77 D HN 0.171 nan 8.370 nan 0.000 0.529 78 Q N -1.332 118.448 119.800 -0.034 0.000 2.284 78 Q HA -0.270 4.070 4.340 0.000 0.000 0.205 78 Q C -0.399 175.606 176.000 0.008 0.000 0.682 78 Q CA 1.005 56.800 55.803 -0.013 0.000 1.401 78 Q CB -0.655 28.069 28.738 -0.025 0.000 1.643 78 Q HN 0.312 nan 8.270 nan 0.000 0.717 79 R N -0.861 119.644 120.500 0.009 0.000 2.438 79 R HA 0.388 4.728 4.340 0.000 0.000 0.287 79 R C 0.755 177.161 176.300 0.178 0.000 1.077 79 R CA 0.803 56.954 56.100 0.084 0.000 1.034 79 R CB 0.623 30.936 30.300 0.022 0.000 0.993 79 R HN 0.270 nan 8.270 nan 0.000 0.459 80 A N 2.121 125.057 122.820 0.194 0.000 2.390 80 A HA 0.137 4.457 4.320 0.000 0.000 0.225 80 A C 0.618 178.292 177.584 0.150 0.000 1.232 80 A CA -0.016 52.110 52.037 0.148 0.000 0.964 80 A CB 0.527 19.578 19.000 0.086 0.000 1.064 80 A HN 0.631 nan 8.150 nan 0.000 0.525 81 T N 2.014 116.676 114.554 0.179 0.000 2.766 81 T HA 0.353 4.703 4.350 0.000 0.000 0.295 81 T C 0.637 175.287 174.700 -0.083 0.000 1.024 81 T CA 0.620 62.755 62.100 0.058 0.000 1.018 81 T CB 0.383 69.316 68.868 0.108 0.000 1.002 81 T HN 0.488 nan 8.240 nan 0.000 0.532 82 T N 2.605 117.046 114.554 -0.189 0.000 2.926 82 T HA 0.162 4.512 4.350 0.000 0.000 0.307 82 T C -1.597 172.784 174.700 -0.532 0.000 1.059 82 T CA -1.241 60.752 62.100 -0.179 0.000 1.122 82 T CB 0.480 69.294 68.868 -0.091 0.000 0.972 82 T HN 0.396 nan 8.240 nan 0.000 0.545 83 P HA 0.020 nan 4.420 nan 0.000 0.231 83 P C -0.155 176.932 177.300 -0.356 0.000 1.168 83 P CA 0.330 63.175 63.100 -0.424 0.000 0.779 83 P CB -0.025 31.644 31.700 -0.052 0.000 0.844 84 Y N 0.486 120.661 120.300 -0.208 0.000 2.465 84 Y HA 0.110 4.660 4.550 -0.000 0.000 0.331 84 Y C 1.676 177.465 175.900 -0.185 0.000 1.102 84 Y CA -0.384 57.626 58.100 -0.150 0.000 1.358 84 Y CB -0.166 38.231 38.460 -0.105 0.000 1.213 84 Y HN -0.127 nan 8.280 nan 0.000 0.525 85 M N 4.081 123.682 119.600 0.001 0.000 2.255 85 M HA -0.050 4.430 4.480 0.000 0.000 0.356 85 M C 0.513 176.804 176.300 -0.015 0.000 1.338 85 M CA 0.402 55.688 55.300 -0.022 0.000 0.962 85 M CB 0.302 32.900 32.600 -0.003 0.000 1.877 85 M HN 0.871 nan 8.290 nan 0.000 0.463 86 T N 1.863 116.395 114.554 -0.037 0.000 2.849 86 T HA 0.278 4.628 4.350 0.000 0.000 0.284 86 T C 0.964 175.595 174.700 -0.114 0.000 1.004 86 T CA -0.491 61.575 62.100 -0.057 0.000 1.021 86 T CB 0.941 69.813 68.868 0.005 0.000 1.013 86 T HN 0.822 nan 8.240 nan 0.000 0.527 87 K N 0.193 120.430 120.400 -0.272 0.000 2.211 87 K HA -0.113 4.207 4.320 0.000 0.000 0.203 87 K C 1.520 177.901 176.600 -0.366 0.000 1.050 87 K CA 1.344 57.420 56.287 -0.351 0.000 0.945 87 K CB -0.554 31.677 32.500 -0.448 0.000 0.732 87 K HN 0.729 nan 8.250 nan 0.000 0.451 88 Y N 1.760 122.057 120.300 -0.006 0.000 2.286 88 Y HA 0.012 4.562 4.550 0.000 0.000 0.293 88 Y C 2.157 178.058 175.900 0.002 0.000 1.124 88 Y CA 0.777 58.876 58.100 -0.001 0.000 1.178 88 Y CB 0.048 38.508 38.460 0.000 0.000 1.010 88 Y HN 0.113 nan 8.280 nan 0.000 0.536 89 E N 0.392 120.651 120.200 0.098 0.000 2.028 89 E HA -0.230 4.120 4.350 0.000 0.000 0.191 89 E C 2.227 178.846 176.600 0.033 0.000 0.988 89 E CA 1.012 57.449 56.400 0.061 0.000 0.799 89 E CB -0.149 29.569 29.700 0.029 0.000 0.755 89 E HN 0.284 nan 8.360 nan 0.000 0.447 90 R N 0.636 121.139 120.500 0.004 0.000 2.096 90 R HA -0.209 4.131 4.340 0.000 0.000 0.240 90 R C 2.206 178.510 176.300 0.006 0.000 1.139 90 R CA 1.591 57.690 56.100 -0.002 0.000 0.952 90 R CB -0.272 30.013 30.300 -0.024 0.000 0.854 90 R HN 0.171 nan 8.270 nan 0.000 0.436 91 A N 0.522 123.345 122.820 0.005 0.000 1.972 91 A HA -0.179 4.141 4.320 0.000 0.000 0.219 91 A C 2.163 179.770 177.584 0.039 0.000 1.169 91 A CA 1.561 53.611 52.037 0.022 0.000 0.635 91 A CB -0.442 18.575 19.000 0.027 0.000 0.810 91 A HN 0.418 nan 8.150 nan 0.000 0.446 92 R N -0.430 120.101 120.500 0.051 0.000 2.100 92 R HA 0.122 4.462 4.340 0.000 0.000 0.220 92 R C 1.841 178.167 176.300 0.042 0.000 1.091 92 R CA 0.969 57.099 56.100 0.051 0.000 0.986 92 R CB -0.386 29.951 30.300 0.062 0.000 0.888 92 R HN 0.499 nan 8.270 nan 0.000 0.444 93 I N 0.831 121.425 120.570 0.039 0.000 2.069 93 I HA -0.363 3.807 4.170 0.000 0.000 0.237 93 I C 2.091 178.231 176.117 0.038 0.000 1.053 93 I CA 1.566 62.888 61.300 0.037 0.000 1.311 93 I CB -0.370 37.649 38.000 0.032 0.000 1.030 93 I HN 0.232 nan 8.210 nan 0.000 0.398 94 L N 0.303 121.546 121.223 0.033 0.000 2.137 94 L HA -0.224 4.116 4.340 0.000 0.000 0.213 94 L C 2.428 179.318 176.870 0.032 0.000 1.085 94 L CA 1.666 56.526 54.840 0.032 0.000 0.760 94 L CB -1.050 41.024 42.059 0.024 0.000 0.893 94 L HN 0.434 nan 8.230 nan 0.000 0.434 95 G N -2.055 106.764 108.800 0.032 0.000 2.539 95 G HA2 -0.115 3.845 3.960 0.000 0.000 0.215 95 G HA3 -0.115 3.845 3.960 0.000 0.000 0.215 95 G C 1.550 176.469 174.900 0.032 0.000 1.141 95 G CA 0.622 45.740 45.100 0.030 0.000 0.806 95 G HN 0.179 nan 8.290 nan 0.000 0.533 96 T N 0.550 115.126 114.554 0.036 0.000 2.746 96 T HA -0.072 4.278 4.350 0.000 0.000 0.267 96 T C 2.517 177.243 174.700 0.044 0.000 1.039 96 T CA 1.270 63.393 62.100 0.037 0.000 1.142 96 T CB -0.052 68.840 68.868 0.040 0.000 0.866 96 T HN 0.142 nan 8.240 nan 0.000 0.444 97 R N 1.330 121.862 120.500 0.053 0.000 2.092 97 R HA 0.190 4.530 4.340 0.000 0.000 0.231 97 R C 2.326 178.654 176.300 0.047 0.000 1.119 97 R CA 1.406 57.545 56.100 0.066 0.000 0.970 97 R CB -0.945 29.404 30.300 0.081 0.000 0.864 97 R HN 0.359 nan 8.270 nan 0.000 0.440 98 A N 0.368 123.210 122.820 0.037 0.000 1.930 98 A HA -0.117 4.203 4.320 0.000 0.000 0.217 98 A C 1.986 179.581 177.584 0.018 0.000 1.175 98 A CA 1.357 53.409 52.037 0.025 0.000 0.627 98 A CB -0.652 18.361 19.000 0.022 0.000 0.815 98 A HN 0.338 nan 8.150 nan 0.000 0.443 99 L N 0.035 121.271 121.223 0.021 0.000 2.042 99 L HA -0.239 4.101 4.340 0.000 0.000 0.210 99 L C 2.390 179.268 176.870 0.012 0.000 1.076 99 L CA 2.492 57.341 54.840 0.016 0.000 0.749 99 L CB -0.815 41.255 42.059 0.018 0.000 0.893 99 L HN 0.537 nan 8.230 nan 0.000 0.432 100 Q N -0.447 119.364 119.800 0.018 0.000 1.990 100 Q HA -0.149 4.191 4.340 0.000 0.000 0.200 100 Q C 2.295 178.290 176.000 -0.008 0.000 0.980 100 Q CA 2.031 57.840 55.803 0.011 0.000 0.832 100 Q CB -0.305 28.450 28.738 0.029 0.000 0.897 100 Q HN 0.557 nan 8.270 nan 0.000 0.427 101 I N 1.426 121.990 120.570 -0.011 0.000 2.236 101 I HA -0.335 3.835 4.170 0.000 0.000 0.249 101 I C 2.624 178.728 176.117 -0.022 0.000 1.102 101 I CA 1.516 62.798 61.300 -0.030 0.000 1.365 101 I CB -0.708 37.280 38.000 -0.020 0.000 1.051 101 I HN 0.282 nan 8.210 nan 0.000 0.420 102 S N 0.781 116.475 115.700 -0.010 0.000 2.423 102 S HA -0.082 4.388 4.470 0.000 0.000 0.231 102 S C 1.585 176.179 174.600 -0.010 0.000 1.014 102 S CA 0.656 58.851 58.200 -0.008 0.000 0.965 102 S CB -0.331 62.868 63.200 -0.001 0.000 0.785 102 S HN 0.431 nan 8.310 nan 0.000 0.495 103 M N 2.283 121.876 119.600 -0.011 0.000 3.057 103 M HA 0.306 4.786 4.480 0.000 0.000 0.246 103 M C -0.410 175.877 176.300 -0.021 0.000 1.289 103 M CA -0.227 55.066 55.300 -0.012 0.000 1.161 103 M CB -0.419 32.177 32.600 -0.007 0.000 1.302 103 M HN 0.187 nan 8.290 nan 0.000 0.483 104 N N 0.265 118.948 118.700 -0.028 0.000 2.727 104 N HA -0.153 4.587 4.740 0.000 0.000 0.249 104 N C -0.356 175.120 175.510 -0.056 0.000 1.048 104 N CA 0.834 53.860 53.050 -0.039 0.000 0.714 104 N CB -1.089 37.380 38.487 -0.030 0.000 0.959 104 N HN 0.569 nan 8.380 nan 0.000 0.544 105 A N 0.446 123.225 122.820 -0.068 0.000 2.304 105 A HA 0.622 4.942 4.320 0.000 0.000 0.301 105 A C -1.705 175.781 177.584 -0.164 0.000 1.132 105 A CA -1.106 50.875 52.037 -0.094 0.000 0.819 105 A CB 0.589 19.543 19.000 -0.077 0.000 1.094 105 A HN -0.002 nan 8.150 nan 0.000 0.492 106 P HA 0.270 nan 4.420 nan 0.000 0.268 106 P C -0.569 176.406 177.300 -0.541 0.000 1.208 106 P CA -0.022 62.897 63.100 -0.303 0.000 0.777 106 P CB 0.537 32.055 31.700 -0.303 0.000 0.875 107 V N 1.978 121.592 119.914 -0.500 0.000 2.815 107 V HA 0.312 4.432 4.120 0.000 0.000 0.314 107 V C 0.465 176.267 176.094 -0.487 0.000 1.064 107 V CA -0.221 61.759 62.300 -0.534 0.000 0.952 107 V CB 1.401 33.097 31.823 -0.212 0.000 1.020 107 V HN 0.388 nan 8.190 nan 0.000 0.439 108 F N 1.711 121.663 119.950 0.003 0.000 2.654 108 F HA 0.494 5.021 4.527 0.000 0.000 0.303 108 F C 0.184 175.986 175.800 0.003 0.000 1.099 108 F CA -0.043 57.959 58.000 0.003 0.000 1.270 108 F CB 0.620 39.622 39.000 0.004 0.000 1.024 108 F HN 0.170 nan 8.300 nan 0.000 0.548 109 V N -0.670 119.329 119.914 0.142 0.000 3.160 109 V HA 0.228 4.348 4.120 0.000 0.000 0.310 109 V C -0.826 175.299 176.094 0.051 0.000 1.181 109 V CA -1.085 61.275 62.300 0.101 0.000 1.047 109 V CB 2.660 34.541 31.823 0.097 0.000 1.068 109 V HN -0.135 nan 8.190 nan 0.000 0.441 110 D N 1.974 122.398 120.400 0.039 0.000 2.339 110 D HA 0.154 4.794 4.640 0.000 0.000 0.256 110 D C -0.414 175.896 176.300 0.017 0.000 1.214 110 D CA -0.351 53.663 54.000 0.023 0.000 0.877 110 D CB 1.328 42.140 40.800 0.021 0.000 1.111 110 D HN 0.147 nan 8.370 nan 0.000 0.478 111 L N 4.659 125.886 121.223 0.007 0.000 2.449 111 L HA -0.024 4.316 4.340 0.000 0.000 0.266 111 L C 1.012 177.885 176.870 0.005 0.000 1.321 111 L CA 0.496 55.338 54.840 0.004 0.000 1.194 111 L CB -0.951 41.105 42.059 -0.004 0.000 1.384 111 L HN 0.312 nan 8.230 nan 0.000 0.438 112 E N 1.725 121.930 120.200 0.008 0.000 2.975 112 E HA 0.241 4.591 4.350 0.000 0.000 0.301 112 E C 1.356 177.959 176.600 0.005 0.000 1.554 112 E CA 0.500 56.904 56.400 0.007 0.000 1.716 112 E CB -0.186 29.519 29.700 0.008 0.000 1.365 112 E HN 0.797 nan 8.360 nan 0.000 0.469 113 G N 0.886 109.688 108.800 0.003 0.000 2.254 113 G HA2 -0.234 3.726 3.960 0.000 0.000 0.225 113 G HA3 -0.234 3.726 3.960 0.000 0.000 0.225 113 G C 0.248 175.149 174.900 0.001 0.000 1.003 113 G CA -0.542 44.559 45.100 0.001 0.000 0.622 113 G HN 0.330 nan 8.290 nan 0.000 0.507 114 E N 1.054 121.255 120.200 0.002 0.000 2.415 114 E HA 0.339 4.689 4.350 0.000 0.000 0.262 114 E C 1.538 178.138 176.600 -0.001 0.000 1.038 114 E CA 0.967 57.368 56.400 0.002 0.000 0.921 114 E CB 1.111 30.814 29.700 0.006 0.000 0.950 114 E HN 0.567 nan 8.360 nan 0.000 0.438 115 T N -1.693 112.860 114.554 -0.001 0.000 2.985 115 T HA 0.027 4.377 4.350 0.000 0.000 0.254 115 T C 0.321 175.019 174.700 -0.003 0.000 1.021 115 T CA -0.296 61.801 62.100 -0.004 0.000 0.957 115 T CB 0.200 69.066 68.868 -0.004 0.000 1.047 115 T HN 0.254 nan 8.240 nan 0.000 0.511 116 D N 2.430 122.830 120.400 -0.000 0.000 2.313 116 D HA 0.365 5.005 4.640 0.000 0.000 0.239 116 D C -1.708 174.594 176.300 0.003 0.000 1.142 116 D CA -2.341 51.660 54.000 0.002 0.000 0.847 116 D CB 1.807 42.609 40.800 0.003 0.000 1.082 116 D HN -0.072 nan 8.370 nan 0.000 0.480 117 P HA -0.150 nan 4.420 nan 0.000 0.215 117 P C 1.374 178.681 177.300 0.012 0.000 1.153 117 P CA 0.370 63.472 63.100 0.005 0.000 0.853 117 P CB 0.151 31.852 31.700 0.003 0.000 0.788 118 L N -0.096 121.135 121.223 0.012 0.000 2.012 118 L HA -0.131 4.209 4.340 0.000 0.000 0.210 118 L C 2.278 179.159 176.870 0.017 0.000 1.073 118 L CA 1.890 56.740 54.840 0.015 0.000 0.748 118 L CB -1.041 41.026 42.059 0.013 0.000 0.891 118 L HN -0.215 nan 8.230 nan 0.000 0.431 119 R N -0.819 119.689 120.500 0.013 0.000 2.159 119 R HA -0.155 4.185 4.340 0.000 0.000 0.237 119 R C 2.064 178.375 176.300 0.018 0.000 1.131 119 R CA 1.368 57.477 56.100 0.014 0.000 0.982 119 R CB -0.205 30.100 30.300 0.010 0.000 0.868 119 R HN 0.380 nan 8.270 nan 0.000 0.453 120 I N -0.036 120.545 120.570 0.018 0.000 2.286 120 I HA -0.128 4.042 4.170 0.000 0.000 0.245 120 I C 2.380 178.520 176.117 0.038 0.000 1.104 120 I CA 1.104 62.417 61.300 0.023 0.000 1.397 120 I CB -1.358 36.649 38.000 0.012 0.000 1.072 120 I HN 0.106 nan 8.210 nan 0.000 0.417 121 A N 0.152 122.994 122.820 0.038 0.000 1.969 121 A HA -0.174 4.146 4.320 0.000 0.000 0.218 121 A C 2.374 179.987 177.584 0.048 0.000 1.169 121 A CA 1.375 53.443 52.037 0.053 0.000 0.635 121 A CB -0.478 18.550 19.000 0.048 0.000 0.810 121 A HN 0.337 nan 8.150 nan 0.000 0.445 122 M N -1.079 118.542 119.600 0.035 0.000 2.175 122 M HA -0.116 4.364 4.480 0.000 0.000 0.264 122 M C 2.233 178.551 176.300 0.030 0.000 1.063 122 M CA 1.796 57.113 55.300 0.028 0.000 1.119 122 M CB -0.231 32.381 32.600 0.020 0.000 1.377 122 M HN 0.451 nan 8.290 nan 0.000 0.415 123 K N 0.805 121.225 120.400 0.032 0.000 2.032 123 K HA -0.211 4.109 4.320 0.000 0.000 0.209 123 K C 1.661 178.290 176.600 0.047 0.000 1.048 123 K CA 1.706 58.013 56.287 0.035 0.000 0.927 123 K CB -0.030 32.491 32.500 0.035 0.000 0.712 123 K HN 0.314 nan 8.250 nan 0.000 0.441 124 E N 0.130 120.370 120.200 0.068 0.000 2.147 124 E HA -0.239 4.111 4.350 0.000 0.000 0.199 124 E C 1.925 178.556 176.600 0.053 0.000 1.005 124 E CA 1.463 57.916 56.400 0.090 0.000 0.810 124 E CB -0.092 29.695 29.700 0.146 0.000 0.736 124 E HN 0.267 nan 8.360 nan 0.000 0.460 125 L N -0.179 121.068 121.223 0.040 0.000 2.162 125 L HA 0.119 4.459 4.340 0.000 0.000 0.205 125 L C 2.042 178.923 176.870 0.017 0.000 1.086 125 L CA 1.588 56.442 54.840 0.024 0.000 0.778 125 L CB -0.253 41.820 42.059 0.023 0.000 0.928 125 L HN -0.023 nan 8.230 nan 0.000 0.446 126 A N -0.410 122.422 122.820 0.020 0.000 1.898 126 A HA -0.145 4.175 4.320 0.000 0.000 0.216 126 A C 2.086 179.678 177.584 0.014 0.000 1.181 126 A CA 1.593 53.640 52.037 0.016 0.000 0.620 126 A CB -0.571 18.439 19.000 0.017 0.000 0.819 126 A HN 0.587 nan 8.150 nan 0.000 0.442 127 E N -0.860 119.351 120.200 0.019 0.000 2.511 127 E HA -0.016 4.334 4.350 0.000 0.000 0.196 127 E C -0.190 176.412 176.600 0.003 0.000 1.066 127 E CA 0.030 56.439 56.400 0.015 0.000 0.871 127 E CB 0.150 29.866 29.700 0.026 0.000 0.863 127 E HN 0.199 nan 8.360 nan 0.000 0.520 128 K N 0.314 120.713 120.400 -0.002 0.000 3.291 128 K HA -0.146 4.174 4.320 0.000 0.000 0.290 128 K C -0.341 176.230 176.600 -0.048 0.000 1.235 128 K CA 0.600 56.875 56.287 -0.020 0.000 0.848 128 K CB -1.378 31.111 32.500 -0.019 0.000 1.295 128 K HN 0.125 nan 8.250 nan 0.000 0.497 129 K N 0.150 120.523 120.400 -0.045 0.000 2.675 129 K HA 0.285 4.605 4.320 0.000 0.000 0.213 129 K C 0.523 176.978 176.600 -0.242 0.000 1.074 129 K CA -0.173 56.039 56.287 -0.124 0.000 1.172 129 K CB 0.274 32.746 32.500 -0.046 0.000 0.927 129 K HN 0.199 nan 8.250 nan 0.000 0.471 130 I N 4.087 124.566 120.570 -0.152 0.000 2.291 130 I HA 0.095 4.265 4.170 0.000 0.000 0.290 130 I C -1.946 174.065 176.117 -0.176 0.000 1.050 130 I CA -1.994 59.215 61.300 -0.151 0.000 1.245 130 I CB 1.240 39.224 38.000 -0.027 0.000 1.405 130 I HN -0.148 nan 8.210 nan 0.000 0.478 131 P HA 0.285 nan 4.420 nan 0.000 0.231 131 P C -0.818 176.426 177.300 -0.093 0.000 1.811 131 P CA 0.148 63.130 63.100 -0.197 0.000 1.051 131 P CB -0.012 31.521 31.700 -0.278 0.000 1.951 132 L N 0.829 122.021 121.223 -0.053 0.000 2.327 132 L HA 0.630 4.970 4.340 0.000 0.000 0.258 132 L C -0.216 176.653 176.870 -0.003 0.000 1.024 132 L CA -1.408 53.422 54.840 -0.017 0.000 0.825 132 L CB 2.474 44.536 42.059 0.005 0.000 1.386 132 L HN -0.206 nan 8.230 nan 0.000 0.417 133 V N 1.940 121.856 119.914 0.004 0.000 2.495 133 V HA 0.422 4.542 4.120 0.000 0.000 0.298 133 V C -0.160 175.948 176.094 0.024 0.000 1.031 133 V CA -0.420 61.892 62.300 0.020 0.000 0.871 133 V CB 2.064 33.888 31.823 0.002 0.000 0.988 133 V HN 0.451 nan 8.190 nan 0.000 0.432 134 I N 4.859 125.467 120.570 0.063 0.000 2.322 134 I HA 0.377 4.547 4.170 0.000 0.000 0.292 134 I C 0.567 176.711 176.117 0.045 0.000 1.060 134 I CA -0.104 61.229 61.300 0.055 0.000 1.309 134 I CB 0.654 38.696 38.000 0.069 0.000 1.415 134 I HN 0.547 nan 8.210 nan 0.000 0.492 135 R N 7.182 127.644 120.500 -0.064 0.000 2.196 135 R HA 0.333 4.673 4.340 0.000 0.000 0.340 135 R C -0.557 175.585 176.300 -0.264 0.000 1.043 135 R CA -0.462 55.515 56.100 -0.205 0.000 0.883 135 R CB 0.462 30.501 30.300 -0.436 0.000 1.078 135 R HN 0.517 nan 8.270 nan 0.000 0.462 136 R N 4.575 125.004 120.500 -0.119 0.000 2.198 136 R HA 0.144 4.484 4.340 0.000 0.000 0.339 136 R C -0.908 175.348 176.300 -0.074 0.000 1.020 136 R CA -0.481 55.597 56.100 -0.036 0.000 0.864 136 R CB 0.771 31.111 30.300 0.068 0.000 1.105 136 R HN 0.525 nan 8.270 nan 0.000 0.463 137 Y N 2.910 123.286 120.300 0.127 0.000 2.335 137 Y HA 0.146 4.696 4.550 0.000 0.000 0.331 137 Y C 0.899 176.867 175.900 0.114 0.000 1.094 137 Y CA -0.392 57.800 58.100 0.152 0.000 1.253 137 Y CB 0.565 39.092 38.460 0.112 0.000 1.203 137 Y HN 0.280 nan 8.280 nan 0.000 0.508 138 L N 5.382 126.763 121.223 0.263 0.000 2.439 138 L HA 0.209 4.549 4.340 0.000 0.000 0.261 138 L C -1.231 175.727 176.870 0.147 0.000 1.153 138 L CA -1.803 53.135 54.840 0.163 0.000 0.808 138 L CB 0.633 42.764 42.059 0.120 0.000 1.126 138 L HN 0.478 nan 8.230 nan 0.000 0.460 139 P HA -0.188 nan 4.420 nan 0.000 0.216 139 P C 0.563 177.897 177.300 0.058 0.000 1.150 139 P CA 1.096 64.235 63.100 0.065 0.000 0.843 139 P CB -0.096 31.631 31.700 0.045 0.000 0.787 140 D N -1.448 118.989 120.400 0.061 0.000 2.348 140 D HA 0.044 4.684 4.640 0.000 0.000 0.248 140 D C 1.456 177.795 176.300 0.065 0.000 1.142 140 D CA 0.659 54.690 54.000 0.052 0.000 0.904 140 D CB -0.990 39.834 40.800 0.039 0.000 0.901 140 D HN 0.284 nan 8.370 nan 0.000 0.523 141 G N 0.063 108.921 108.800 0.097 0.000 2.363 141 G HA2 -0.334 3.626 3.960 0.000 0.000 0.238 141 G HA3 -0.334 3.626 3.960 0.000 0.000 0.238 141 G C 0.507 175.554 174.900 0.246 0.000 1.062 141 G CA 0.544 45.729 45.100 0.142 0.000 0.629 141 G HN 0.968 nan 8.290 nan 0.000 0.514 142 S N 0.723 116.516 115.700 0.155 0.000 2.584 142 S HA 0.678 5.148 4.470 0.000 0.000 0.270 142 S C -0.077 174.617 174.600 0.156 0.000 1.346 142 S CA 0.576 58.812 58.200 0.061 0.000 1.018 142 S CB 0.900 64.082 63.200 -0.030 0.000 0.899 142 S HN 1.824 nan 8.310 nan 0.000 0.542 143 F N -1.458 118.521 119.950 0.048 0.000 2.645 143 F HA 0.763 5.290 4.527 0.000 0.000 0.310 143 F C -0.916 174.870 175.800 -0.024 0.000 1.102 143 F CA -1.096 56.883 58.000 -0.035 0.000 0.952 143 F CB 1.104 39.983 39.000 -0.201 0.000 1.326 143 F HN 0.594 nan 8.300 nan 0.000 0.456 144 E N 0.983 121.374 120.200 0.319 0.000 2.227 144 E HA 0.363 4.713 4.350 0.000 0.000 0.268 144 E C -1.649 175.140 176.600 0.315 0.000 0.907 144 E CA -1.064 55.497 56.400 0.268 0.000 0.786 144 E CB 2.260 32.163 29.700 0.339 0.000 1.191 144 E HN 0.508 nan 8.360 nan 0.000 0.411 145 D N 1.458 121.960 120.400 0.169 0.000 2.256 145 D HA 0.314 4.954 4.640 0.000 0.000 0.240 145 D C -1.231 175.040 176.300 -0.048 0.000 1.062 145 D CA -0.225 53.840 54.000 0.108 0.000 0.832 145 D CB 0.646 41.483 40.800 0.062 0.000 1.135 145 D HN 0.198 nan 8.370 nan 0.000 0.484 146 W N 1.536 122.833 121.300 -0.004 0.000 2.600 146 W HA 0.332 4.992 4.660 -0.000 0.000 0.325 146 W C 0.396 176.902 176.519 -0.023 0.000 1.034 146 W CA -0.818 56.520 57.345 -0.012 0.000 1.226 146 W CB 1.279 30.733 29.460 -0.009 0.000 1.379 146 W HN 0.206 nan 8.180 nan 0.000 0.466 147 S N 0.633 116.421 115.700 0.146 0.000 2.617 147 S HA 0.245 4.715 4.470 0.000 0.000 0.269 147 S C 0.694 175.355 174.600 0.102 0.000 1.292 147 S CA -0.737 57.508 58.200 0.076 0.000 1.010 147 S CB 1.357 64.561 63.200 0.008 0.000 0.944 147 S HN 0.357 nan 8.310 nan 0.000 0.536 148 V N 2.103 122.047 119.914 0.051 0.000 2.332 148 V HA -0.205 3.915 4.120 0.000 0.000 0.248 148 V C 2.631 178.740 176.094 0.025 0.000 1.055 148 V CA 2.377 64.698 62.300 0.035 0.000 1.038 148 V CB -1.379 30.450 31.823 0.010 0.000 0.651 148 V HN 0.951 nan 8.190 nan 0.000 0.450 149 E N -0.075 120.127 120.200 0.003 0.000 2.070 149 E HA -0.316 4.034 4.350 0.000 0.000 0.197 149 E C 2.272 178.879 176.600 0.011 0.000 1.004 149 E CA 1.823 58.218 56.400 -0.009 0.000 0.805 149 E CB -0.165 29.518 29.700 -0.029 0.000 0.744 149 E HN 0.742 nan 8.360 nan 0.000 0.451 150 E N 0.426 120.650 120.200 0.040 0.000 2.216 150 E HA -0.049 4.301 4.350 0.000 0.000 0.192 150 E C 0.158 176.822 176.600 0.106 0.000 0.988 150 E CA -0.067 56.373 56.400 0.068 0.000 0.834 150 E CB 0.192 29.948 29.700 0.094 0.000 0.772 150 E HN 0.115 nan 8.360 nan 0.000 0.479 151 L N 2.161 123.455 121.223 0.119 0.000 2.455 151 L HA 0.075 4.415 4.340 0.000 0.000 0.272 151 L C -0.053 176.798 176.870 -0.031 0.000 1.174 151 L CA -0.377 54.499 54.840 0.060 0.000 0.869 151 L CB 0.521 42.601 42.059 0.035 0.000 1.130 151 L HN 0.140 nan 8.230 nan 0.000 0.474 152 I N 3.844 124.331 120.570 -0.140 0.000 2.533 152 I HA 0.008 4.178 4.170 0.000 0.000 0.284 152 I C 0.076 176.183 176.117 -0.017 0.000 1.109 152 I CA 0.311 61.514 61.300 -0.163 0.000 1.412 152 I CB 1.023 38.679 38.000 -0.573 0.000 1.396 152 I HN 0.174 nan 8.210 nan 0.000 0.543 153 V N 6.317 126.244 119.914 0.021 0.000 2.320 153 V HA 0.282 4.402 4.120 0.000 0.000 0.265 153 V C -0.022 176.121 176.094 0.082 0.000 1.048 153 V CA -0.250 62.080 62.300 0.050 0.000 0.865 153 V CB 0.616 32.454 31.823 0.024 0.000 1.043 153 V HN 0.652 nan 8.190 nan 0.000 0.474 154 D N 0.000 120.479 120.400 0.132 0.000 6.856 154 D HA 0.000 4.640 4.640 0.000 0.000 0.175 154 D CA 0.000 54.054 54.000 0.089 0.000 0.868 154 D CB 0.000 40.886 40.800 0.143 0.000 0.688 154 D HN 0.000 nan 8.370 nan 0.000 0.683