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 1twg_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 0.000 176.420 176.600 -0.300 0.000 0.988 72 K CA 0.000 56.252 56.287 -0.058 0.000 0.838 72 K CB 0.000 32.489 32.500 -0.018 0.000 1.064 73 A N 1.112 123.428 122.820 -0.839 0.000 2.434 73 A HA -0.145 4.175 4.320 -0.000 0.000 0.685 73 A C -0.432 176.861 177.584 -0.485 0.000 0.145 73 A CA 0.431 51.889 52.037 -0.966 0.000 0.062 73 A CB -0.819 17.865 19.000 -0.527 0.000 3.970 73 A HN 0.469 nan 8.150 nan 0.000 0.548 74 I N 4.456 124.795 120.570 -0.385 0.000 2.499 74 I HA 0.435 4.605 4.170 -0.000 0.000 0.288 74 I C -1.931 174.095 176.117 -0.151 0.000 1.048 74 I CA -2.062 59.112 61.300 -0.209 0.000 1.062 74 I CB 2.359 40.272 38.000 -0.146 0.000 1.238 74 I HN 0.660 nan 8.210 nan 0.000 0.426 75 P HA 0.004 nan 4.420 nan 0.000 0.268 75 P C 0.307 177.539 177.300 -0.114 0.000 1.204 75 P CA -0.206 62.833 63.100 -0.101 0.000 0.768 75 P CB 0.949 32.602 31.700 -0.078 0.000 0.842 76 K N 1.236 121.557 120.400 -0.132 0.000 2.242 76 K HA -0.202 4.118 4.320 -0.000 0.000 0.206 76 K C 0.428 176.928 176.600 -0.167 0.000 1.045 76 K CA 1.445 57.621 56.287 -0.184 0.000 0.930 76 K CB 0.000 32.389 32.500 -0.186 0.000 0.726 76 K HN 0.468 nan 8.250 nan 0.000 0.462 77 D N -0.799 119.534 120.400 -0.111 0.000 2.466 77 D HA 0.106 4.746 4.640 -0.000 0.000 0.262 77 D C 0.193 176.457 176.300 -0.061 0.000 1.177 77 D CA -0.029 53.921 54.000 -0.084 0.000 1.035 77 D CB 0.948 41.712 40.800 -0.060 0.000 1.105 77 D HN 0.119 nan 8.370 nan 0.000 0.551 78 Q N -1.460 118.320 119.800 -0.034 0.000 2.224 78 Q HA -0.279 4.061 4.340 -0.000 0.000 0.189 78 Q C -0.312 175.692 176.000 0.006 0.000 0.639 78 Q CA 1.155 56.950 55.803 -0.014 0.000 1.436 78 Q CB -0.717 28.006 28.738 -0.026 0.000 1.626 78 Q HN 0.346 nan 8.270 nan 0.000 0.768 79 R N -0.499 120.000 120.500 -0.002 0.000 2.538 79 R HA 0.190 4.530 4.340 -0.000 0.000 0.282 79 R C 0.942 177.342 176.300 0.167 0.000 1.009 79 R CA 0.761 56.906 56.100 0.075 0.000 1.063 79 R CB 0.388 30.697 30.300 0.015 0.000 0.945 79 R HN 0.337 nan 8.270 nan 0.000 0.414 80 A N 2.587 125.513 122.820 0.176 0.000 2.324 80 A HA 0.110 4.430 4.320 -0.000 0.000 0.220 80 A C 0.742 178.414 177.584 0.146 0.000 1.209 80 A CA 0.191 52.314 52.037 0.144 0.000 0.918 80 A CB 0.529 19.580 19.000 0.085 0.000 0.959 80 A HN 0.633 nan 8.150 nan 0.000 0.507 81 T N 1.180 115.837 114.554 0.172 0.000 2.770 81 T HA 0.399 4.749 4.350 -0.000 0.000 0.281 81 T C 0.559 175.209 174.700 -0.084 0.000 0.981 81 T CA 0.298 62.426 62.100 0.046 0.000 0.955 81 T CB 0.553 69.471 68.868 0.083 0.000 1.060 81 T HN 0.422 nan 8.240 nan 0.000 0.531 82 T N 2.476 116.906 114.554 -0.206 0.000 2.898 82 T HA 0.214 4.564 4.350 -0.000 0.000 0.301 82 T C -1.644 172.765 174.700 -0.484 0.000 1.049 82 T CA -1.257 60.744 62.100 -0.165 0.000 1.095 82 T CB 0.633 69.462 68.868 -0.066 0.000 0.976 82 T HN 0.391 nan 8.240 nan 0.000 0.539 83 P HA 0.033 nan 4.420 nan 0.000 0.235 83 P C -0.172 176.948 177.300 -0.300 0.000 1.177 83 P CA 0.325 63.194 63.100 -0.385 0.000 0.785 83 P CB 0.046 31.723 31.700 -0.039 0.000 0.885 84 Y N 0.270 120.447 120.300 -0.205 0.000 2.359 84 Y HA 0.146 4.696 4.550 -0.000 0.000 0.330 84 Y C 1.673 177.477 175.900 -0.161 0.000 1.143 84 Y CA -0.408 57.608 58.100 -0.140 0.000 1.318 84 Y CB 0.108 38.511 38.460 -0.095 0.000 1.234 84 Y HN -0.151 nan 8.280 nan 0.000 0.522 85 M N 3.727 123.349 119.600 0.037 0.000 2.260 85 M HA -0.012 4.468 4.480 -0.000 0.000 0.348 85 M C 0.391 176.691 176.300 -0.001 0.000 1.342 85 M CA 0.265 55.564 55.300 -0.002 0.000 1.040 85 M CB 0.320 32.927 32.600 0.012 0.000 1.810 85 M HN 0.886 nan 8.290 nan 0.000 0.453 86 T N 1.760 116.301 114.554 -0.020 0.000 2.849 86 T HA 0.287 4.637 4.350 -0.000 0.000 0.284 86 T C 0.984 175.627 174.700 -0.095 0.000 1.004 86 T CA -0.541 61.535 62.100 -0.039 0.000 1.021 86 T CB 0.929 69.814 68.868 0.029 0.000 1.013 86 T HN 0.823 nan 8.240 nan 0.000 0.527 87 K N 0.186 120.432 120.400 -0.258 0.000 2.147 87 K HA -0.152 4.168 4.320 -0.000 0.000 0.205 87 K C 1.598 178.025 176.600 -0.288 0.000 1.049 87 K CA 1.520 57.603 56.287 -0.340 0.000 0.936 87 K CB -0.634 31.572 32.500 -0.492 0.000 0.722 87 K HN 0.738 nan 8.250 nan 0.000 0.446 88 Y N 1.576 121.874 120.300 -0.004 0.000 2.337 88 Y HA -0.008 4.542 4.550 -0.000 0.000 0.293 88 Y C 2.288 178.190 175.900 0.004 0.000 1.123 88 Y CA 0.794 58.895 58.100 0.001 0.000 1.201 88 Y CB 0.077 38.538 38.460 0.001 0.000 1.011 88 Y HN 0.133 nan 8.280 nan 0.000 0.545 89 E N 0.356 120.637 120.200 0.137 0.000 2.028 89 E HA -0.216 4.134 4.350 -0.000 0.000 0.191 89 E C 2.258 178.889 176.600 0.053 0.000 0.988 89 E CA 0.784 57.234 56.400 0.083 0.000 0.799 89 E CB -0.107 29.622 29.700 0.049 0.000 0.755 89 E HN 0.273 nan 8.360 nan 0.000 0.447 90 R N 0.510 121.026 120.500 0.026 0.000 2.105 90 R HA -0.168 4.172 4.340 -0.000 0.000 0.239 90 R C 2.080 178.394 176.300 0.023 0.000 1.135 90 R CA 1.445 57.554 56.100 0.015 0.000 0.967 90 R CB -0.190 30.104 30.300 -0.009 0.000 0.861 90 R HN 0.140 nan 8.270 nan 0.000 0.442 91 A N 0.289 123.127 122.820 0.030 0.000 2.014 91 A HA -0.107 4.213 4.320 -0.000 0.000 0.218 91 A C 2.107 179.722 177.584 0.052 0.000 1.163 91 A CA 1.175 53.236 52.037 0.040 0.000 0.652 91 A CB -0.310 18.721 19.000 0.052 0.000 0.808 91 A HN 0.353 nan 8.150 nan 0.000 0.449 92 R N -0.507 120.031 120.500 0.064 0.000 2.066 92 R HA 0.041 4.381 4.340 -0.000 0.000 0.224 92 R C 1.830 178.159 176.300 0.049 0.000 1.122 92 R CA 1.011 57.146 56.100 0.058 0.000 0.974 92 R CB -0.273 30.067 30.300 0.066 0.000 0.871 92 R HN 0.359 nan 8.270 nan 0.000 0.435 93 I N 1.441 122.039 120.570 0.048 0.000 2.069 93 I HA -0.319 3.851 4.170 -0.000 0.000 0.237 93 I C 2.204 178.348 176.117 0.045 0.000 1.053 93 I CA 1.666 62.993 61.300 0.045 0.000 1.311 93 I CB -1.224 36.801 38.000 0.041 0.000 1.030 93 I HN 0.293 nan 8.210 nan 0.000 0.398 94 L N 0.161 121.408 121.223 0.040 0.000 2.187 94 L HA -0.154 4.186 4.340 -0.000 0.000 0.213 94 L C 2.491 179.383 176.870 0.037 0.000 1.100 94 L CA 1.411 56.274 54.840 0.039 0.000 0.765 94 L CB -1.072 41.006 42.059 0.031 0.000 0.904 94 L HN 0.355 nan 8.230 nan 0.000 0.437 95 G N -1.415 107.407 108.800 0.036 0.000 2.453 95 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.215 95 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.215 95 G C 1.571 176.492 174.900 0.035 0.000 1.147 95 G CA 0.688 45.808 45.100 0.033 0.000 0.802 95 G HN 0.185 nan 8.290 nan 0.000 0.535 96 T N 0.508 115.086 114.554 0.040 0.000 2.759 96 T HA -0.099 4.251 4.350 -0.000 0.000 0.269 96 T C 2.516 177.244 174.700 0.047 0.000 1.042 96 T CA 1.324 63.449 62.100 0.041 0.000 1.140 96 T CB -0.064 68.831 68.868 0.045 0.000 0.864 96 T HN 0.121 nan 8.240 nan 0.000 0.455 97 R N 1.193 121.725 120.500 0.055 0.000 2.093 97 R HA 0.276 4.616 4.340 -0.000 0.000 0.224 97 R C 2.330 178.658 176.300 0.048 0.000 1.101 97 R CA 1.238 57.379 56.100 0.068 0.000 0.979 97 R CB -0.983 29.368 30.300 0.085 0.000 0.877 97 R HN 0.352 nan 8.270 nan 0.000 0.441 98 A N 0.419 123.262 122.820 0.038 0.000 2.015 98 A HA -0.081 4.239 4.320 -0.000 0.000 0.219 98 A C 1.963 179.558 177.584 0.018 0.000 1.163 98 A CA 1.189 53.242 52.037 0.026 0.000 0.646 98 A CB -0.544 18.470 19.000 0.023 0.000 0.806 98 A HN 0.328 nan 8.150 nan 0.000 0.448 99 L N -0.184 121.052 121.223 0.020 0.000 2.083 99 L HA -0.194 4.146 4.340 -0.000 0.000 0.209 99 L C 2.250 179.126 176.870 0.009 0.000 1.083 99 L CA 2.329 57.178 54.840 0.015 0.000 0.752 99 L CB -0.626 41.444 42.059 0.018 0.000 0.899 99 L HN 0.505 nan 8.230 nan 0.000 0.433 100 Q N -0.674 119.134 119.800 0.014 0.000 2.033 100 Q HA -0.086 4.254 4.340 -0.000 0.000 0.196 100 Q C 2.223 178.213 176.000 -0.016 0.000 0.970 100 Q CA 1.352 57.157 55.803 0.004 0.000 0.828 100 Q CB -0.136 28.613 28.738 0.018 0.000 0.895 100 Q HN 0.434 nan 8.270 nan 0.000 0.440 101 I N 1.614 122.172 120.570 -0.020 0.000 2.236 101 I HA -0.294 3.876 4.170 -0.000 0.000 0.249 101 I C 2.592 178.694 176.117 -0.025 0.000 1.102 101 I CA 1.864 63.142 61.300 -0.038 0.000 1.365 101 I CB -1.425 36.562 38.000 -0.022 0.000 1.051 101 I HN 0.279 nan 8.210 nan 0.000 0.420 102 S N 0.337 116.030 115.700 -0.012 0.000 2.423 102 S HA -0.114 4.356 4.470 -0.000 0.000 0.231 102 S C 1.630 176.222 174.600 -0.013 0.000 1.014 102 S CA 0.605 58.799 58.200 -0.010 0.000 0.965 102 S CB -0.419 62.779 63.200 -0.003 0.000 0.785 102 S HN 0.432 nan 8.310 nan 0.000 0.495 103 M N 2.255 121.847 119.600 -0.014 0.000 2.854 103 M HA 0.281 4.761 4.480 -0.000 0.000 0.251 103 M C -0.390 175.894 176.300 -0.026 0.000 1.301 103 M CA -0.175 55.116 55.300 -0.016 0.000 1.059 103 M CB -0.470 32.123 32.600 -0.010 0.000 1.419 103 M HN 0.216 nan 8.290 nan 0.000 0.467 104 N N 0.260 118.941 118.700 -0.033 0.000 2.714 104 N HA -0.168 4.572 4.740 -0.000 0.000 0.252 104 N C -0.327 175.146 175.510 -0.062 0.000 1.014 104 N CA 0.823 53.847 53.050 -0.045 0.000 0.735 104 N CB -1.106 37.360 38.487 -0.035 0.000 0.924 104 N HN 0.537 nan 8.380 nan 0.000 0.540 105 A N 0.415 123.189 122.820 -0.077 0.000 2.286 105 A HA 0.649 4.969 4.320 -0.000 0.000 0.286 105 A C -1.676 175.803 177.584 -0.175 0.000 1.097 105 A CA -1.065 50.907 52.037 -0.109 0.000 0.821 105 A CB 0.512 19.455 19.000 -0.095 0.000 1.076 105 A HN 0.037 nan 8.150 nan 0.000 0.490 106 P HA 0.361 nan 4.420 nan 0.000 0.272 106 P C -0.636 176.314 177.300 -0.582 0.000 1.230 106 P CA -0.112 62.791 63.100 -0.328 0.000 0.788 106 P CB 0.604 32.101 31.700 -0.340 0.000 0.949 107 V N 1.092 120.688 119.914 -0.529 0.000 3.019 107 V HA 0.361 4.481 4.120 -0.000 0.000 0.317 107 V C 0.241 176.036 176.094 -0.498 0.000 1.094 107 V CA -0.264 61.702 62.300 -0.556 0.000 1.000 107 V CB 1.512 33.212 31.823 -0.204 0.000 1.060 107 V HN 0.378 nan 8.190 nan 0.000 0.443 108 F N 1.051 121.004 119.950 0.004 0.000 2.764 108 F HA 0.559 5.086 4.527 0.000 0.000 0.310 108 F C 0.038 175.840 175.800 0.004 0.000 1.124 108 F CA -0.100 57.902 58.000 0.004 0.000 1.252 108 F CB 0.690 39.693 39.000 0.004 0.000 1.010 108 F HN 0.154 nan 8.300 nan 0.000 0.518 109 V N -0.764 119.255 119.914 0.176 0.000 3.156 109 V HA 0.277 4.397 4.120 -0.000 0.000 0.310 109 V C -0.872 175.262 176.094 0.067 0.000 1.234 109 V CA -0.964 61.409 62.300 0.121 0.000 1.065 109 V CB 2.650 34.541 31.823 0.113 0.000 1.088 109 V HN -0.126 nan 8.190 nan 0.000 0.451 110 D N 2.031 122.461 120.400 0.049 0.000 2.339 110 D HA 0.160 4.800 4.640 -0.000 0.000 0.256 110 D C -0.396 175.918 176.300 0.023 0.000 1.214 110 D CA -0.338 53.680 54.000 0.031 0.000 0.877 110 D CB 1.226 42.041 40.800 0.025 0.000 1.111 110 D HN 0.130 nan 8.370 nan 0.000 0.478 111 L N 4.555 125.787 121.223 0.014 0.000 2.583 111 L HA -0.043 4.297 4.340 -0.000 0.000 0.280 111 L C 0.895 177.771 176.870 0.009 0.000 1.261 111 L CA 0.634 55.479 54.840 0.009 0.000 1.164 111 L CB -1.155 40.904 42.059 0.001 0.000 1.402 111 L HN 0.301 nan 8.230 nan 0.000 0.443 112 E N 1.621 121.828 120.200 0.011 0.000 2.261 112 E HA 0.362 4.712 4.350 -0.000 0.000 0.308 112 E C 1.313 177.917 176.600 0.007 0.000 1.400 112 E CA 0.419 56.825 56.400 0.009 0.000 1.542 112 E CB -0.004 29.702 29.700 0.011 0.000 1.369 112 E HN 0.773 nan 8.360 nan 0.000 0.493 113 G N 1.100 109.903 108.800 0.005 0.000 2.259 113 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.217 113 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.217 113 G C 0.221 175.123 174.900 0.003 0.000 1.001 113 G CA -0.600 44.502 45.100 0.004 0.000 0.627 113 G HN 0.348 nan 8.290 nan 0.000 0.501 114 E N 1.121 121.324 120.200 0.005 0.000 2.413 114 E HA 0.319 4.669 4.350 -0.000 0.000 0.263 114 E C 1.489 178.090 176.600 0.001 0.000 1.015 114 E CA 1.003 57.406 56.400 0.004 0.000 0.916 114 E CB 1.155 30.860 29.700 0.008 0.000 0.947 114 E HN 0.594 nan 8.360 nan 0.000 0.440 115 T N -1.533 113.021 114.554 0.000 0.000 2.971 115 T HA 0.020 4.370 4.350 -0.000 0.000 0.252 115 T C 0.280 174.979 174.700 -0.002 0.000 1.022 115 T CA -0.252 61.846 62.100 -0.002 0.000 0.980 115 T CB 0.212 69.078 68.868 -0.002 0.000 1.044 115 T HN 0.285 nan 8.240 nan 0.000 0.501 116 D N 2.157 122.558 120.400 0.002 0.000 2.317 116 D HA 0.392 5.032 4.640 -0.000 0.000 0.234 116 D C -1.790 174.513 176.300 0.005 0.000 1.112 116 D CA -2.360 51.642 54.000 0.003 0.000 0.840 116 D CB 1.983 42.786 40.800 0.005 0.000 1.078 116 D HN -0.084 nan 8.370 nan 0.000 0.486 117 P HA -0.127 nan 4.420 nan 0.000 0.216 117 P C 1.333 178.642 177.300 0.014 0.000 1.150 117 P CA 0.302 63.406 63.100 0.006 0.000 0.837 117 P CB 0.163 31.866 31.700 0.004 0.000 0.786 118 L N -0.216 121.015 121.223 0.014 0.000 2.046 118 L HA -0.104 4.236 4.340 -0.000 0.000 0.208 118 L C 2.209 179.091 176.870 0.020 0.000 1.077 118 L CA 1.862 56.713 54.840 0.018 0.000 0.747 118 L CB -0.953 41.115 42.059 0.015 0.000 0.896 118 L HN -0.198 nan 8.230 nan 0.000 0.432 119 R N -0.899 119.610 120.500 0.016 0.000 2.148 119 R HA -0.070 4.270 4.340 -0.000 0.000 0.227 119 R C 2.042 178.355 176.300 0.021 0.000 1.103 119 R CA 0.992 57.103 56.100 0.017 0.000 0.983 119 R CB -0.116 30.192 30.300 0.012 0.000 0.874 119 R HN 0.349 nan 8.270 nan 0.000 0.451 120 I N 0.149 120.732 120.570 0.021 0.000 2.439 120 I HA -0.143 4.027 4.170 -0.000 0.000 0.251 120 I C 2.232 178.375 176.117 0.044 0.000 1.139 120 I CA 1.025 62.341 61.300 0.027 0.000 1.438 120 I CB -1.092 36.918 38.000 0.017 0.000 1.085 120 I HN 0.115 nan 8.210 nan 0.000 0.427 121 A N -0.198 122.648 122.820 0.043 0.000 1.975 121 A HA -0.068 4.252 4.320 -0.000 0.000 0.215 121 A C 2.355 179.971 177.584 0.053 0.000 1.170 121 A CA 0.756 52.828 52.037 0.059 0.000 0.656 121 A CB -0.273 18.758 19.000 0.053 0.000 0.821 121 A HN 0.259 nan 8.150 nan 0.000 0.449 122 M N -0.865 118.759 119.600 0.039 0.000 2.156 122 M HA -0.094 4.386 4.480 -0.000 0.000 0.264 122 M C 2.252 178.572 176.300 0.033 0.000 1.067 122 M CA 1.684 57.003 55.300 0.032 0.000 1.131 122 M CB -0.254 32.360 32.600 0.023 0.000 1.368 122 M HN 0.444 nan 8.290 nan 0.000 0.416 123 K N 0.861 121.281 120.400 0.033 0.000 2.044 123 K HA -0.238 4.082 4.320 -0.000 0.000 0.210 123 K C 1.574 178.204 176.600 0.049 0.000 1.049 123 K CA 1.949 58.258 56.287 0.037 0.000 0.927 123 K CB -0.079 32.443 32.500 0.037 0.000 0.713 123 K HN 0.328 nan 8.250 nan 0.000 0.443 124 E N 0.164 120.408 120.200 0.073 0.000 2.136 124 E HA -0.266 4.084 4.350 -0.000 0.000 0.208 124 E C 1.965 178.596 176.600 0.053 0.000 1.035 124 E CA 1.829 58.286 56.400 0.096 0.000 0.838 124 E CB -0.222 29.575 29.700 0.162 0.000 0.748 124 E HN 0.319 nan 8.360 nan 0.000 0.459 125 L N -0.429 120.819 121.223 0.042 0.000 2.270 125 L HA 0.138 4.478 4.340 -0.000 0.000 0.210 125 L C 2.005 178.885 176.870 0.018 0.000 1.104 125 L CA 1.523 56.378 54.840 0.026 0.000 0.804 125 L CB -0.056 42.019 42.059 0.027 0.000 0.937 125 L HN 0.007 nan 8.230 nan 0.000 0.450 126 A N -0.487 122.345 122.820 0.021 0.000 1.930 126 A HA -0.062 4.258 4.320 -0.000 0.000 0.215 126 A C 2.025 179.616 177.584 0.012 0.000 1.176 126 A CA 1.265 53.312 52.037 0.016 0.000 0.632 126 A CB -0.435 18.575 19.000 0.018 0.000 0.819 126 A HN 0.573 nan 8.150 nan 0.000 0.445 127 E N -0.765 119.446 120.200 0.017 0.000 2.502 127 E HA 0.025 4.375 4.350 -0.000 0.000 0.194 127 E C -0.197 176.401 176.600 -0.003 0.000 1.062 127 E CA -0.134 56.273 56.400 0.011 0.000 0.867 127 E CB 0.210 29.923 29.700 0.022 0.000 0.888 127 E HN 0.163 nan 8.360 nan 0.000 0.510 128 K N 0.370 120.765 120.400 -0.009 0.000 3.291 128 K HA -0.137 4.183 4.320 -0.000 0.000 0.290 128 K C -0.280 176.282 176.600 -0.064 0.000 1.235 128 K CA 0.587 56.856 56.287 -0.030 0.000 0.848 128 K CB -1.345 31.138 32.500 -0.029 0.000 1.295 128 K HN 0.087 nan 8.250 nan 0.000 0.497 129 K N 0.159 120.517 120.400 -0.070 0.000 2.681 129 K HA 0.317 4.637 4.320 -0.000 0.000 0.211 129 K C 0.506 176.916 176.600 -0.316 0.000 1.075 129 K CA -0.183 55.993 56.287 -0.184 0.000 1.141 129 K CB 0.336 32.767 32.500 -0.115 0.000 0.896 129 K HN 0.215 nan 8.250 nan 0.000 0.470 130 I N 4.006 124.467 120.570 -0.182 0.000 2.297 130 I HA 0.106 4.276 4.170 -0.000 0.000 0.291 130 I C -1.931 174.072 176.117 -0.191 0.000 1.033 130 I CA -1.972 59.228 61.300 -0.167 0.000 1.253 130 I CB 1.358 39.346 38.000 -0.021 0.000 1.396 130 I HN -0.174 nan 8.210 nan 0.000 0.476 131 P HA 0.302 nan 4.420 nan 0.000 0.219 131 P C -0.767 176.486 177.300 -0.079 0.000 1.832 131 P CA 0.098 63.084 63.100 -0.191 0.000 1.014 131 P CB -0.017 31.537 31.700 -0.244 0.000 1.939 132 L N 0.494 121.695 121.223 -0.036 0.000 2.301 132 L HA 0.617 4.957 4.340 -0.000 0.000 0.264 132 L C -0.049 176.826 176.870 0.007 0.000 1.016 132 L CA -1.386 53.453 54.840 -0.001 0.000 0.821 132 L CB 2.448 44.519 42.059 0.019 0.000 1.346 132 L HN -0.197 nan 8.230 nan 0.000 0.429 133 V N 2.129 122.051 119.914 0.013 0.000 2.555 133 V HA 0.436 4.556 4.120 -0.000 0.000 0.302 133 V C -0.182 175.930 176.094 0.031 0.000 1.038 133 V CA -0.419 61.897 62.300 0.026 0.000 0.887 133 V CB 2.106 33.936 31.823 0.012 0.000 0.991 133 V HN 0.446 nan 8.190 nan 0.000 0.434 134 I N 4.979 125.588 120.570 0.065 0.000 2.304 134 I HA 0.453 4.623 4.170 -0.000 0.000 0.291 134 I C 0.376 176.521 176.117 0.047 0.000 1.018 134 I CA -0.259 61.074 61.300 0.055 0.000 1.260 134 I CB 0.991 39.034 38.000 0.072 0.000 1.390 134 I HN 0.539 nan 8.210 nan 0.000 0.475 135 R N 7.228 127.700 120.500 -0.048 0.000 2.198 135 R HA 0.380 4.720 4.340 -0.000 0.000 0.339 135 R C -0.614 175.556 176.300 -0.218 0.000 1.020 135 R CA -0.582 55.415 56.100 -0.172 0.000 0.864 135 R CB 0.544 30.597 30.300 -0.411 0.000 1.105 135 R HN 0.540 nan 8.270 nan 0.000 0.463 136 R N 4.573 125.017 120.500 -0.094 0.000 2.220 136 R HA 0.123 4.463 4.340 -0.000 0.000 0.340 136 R C -0.836 175.406 176.300 -0.096 0.000 1.076 136 R CA -0.367 55.718 56.100 -0.024 0.000 0.920 136 R CB 0.463 30.798 30.300 0.059 0.000 1.062 136 R HN 0.487 nan 8.270 nan 0.000 0.469 137 Y N 2.737 123.102 120.300 0.108 0.000 2.359 137 Y HA 0.152 4.702 4.550 -0.000 0.000 0.330 137 Y C 0.906 176.870 175.900 0.106 0.000 1.143 137 Y CA -0.478 57.705 58.100 0.139 0.000 1.318 137 Y CB 0.446 38.967 38.460 0.102 0.000 1.234 137 Y HN 0.272 nan 8.280 nan 0.000 0.522 138 L N 4.966 126.349 121.223 0.268 0.000 2.421 138 L HA 0.264 4.604 4.340 -0.000 0.000 0.263 138 L C -1.282 175.680 176.870 0.154 0.000 1.122 138 L CA -1.907 53.034 54.840 0.168 0.000 0.804 138 L CB 0.773 42.907 42.059 0.124 0.000 1.150 138 L HN 0.455 nan 8.230 nan 0.000 0.457 139 P HA -0.168 nan 4.420 nan 0.000 0.219 139 P C 0.516 177.853 177.300 0.061 0.000 1.146 139 P CA 1.008 64.148 63.100 0.066 0.000 0.808 139 P CB -0.092 31.635 31.700 0.046 0.000 0.779 140 D N -1.421 119.019 120.400 0.066 0.000 2.332 140 D HA 0.072 4.712 4.640 -0.000 0.000 0.244 140 D C 1.418 177.760 176.300 0.071 0.000 1.136 140 D CA 0.495 54.530 54.000 0.057 0.000 0.884 140 D CB -0.992 39.835 40.800 0.046 0.000 0.906 140 D HN 0.255 nan 8.370 nan 0.000 0.520 141 G N 0.006 108.869 108.800 0.105 0.000 2.253 141 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.251 141 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.251 141 G C 0.428 175.488 174.900 0.266 0.000 0.998 141 G CA 0.448 45.641 45.100 0.154 0.000 0.621 141 G HN 0.930 nan 8.290 nan 0.000 0.524 142 S N 0.541 116.354 115.700 0.188 0.000 2.565 142 S HA 0.725 5.195 4.470 -0.000 0.000 0.276 142 S C -0.072 174.657 174.600 0.215 0.000 1.326 142 S CA 0.268 58.538 58.200 0.117 0.000 1.045 142 S CB 0.930 64.132 63.200 0.002 0.000 0.918 142 S HN 1.698 nan 8.310 nan 0.000 0.505 143 F N -0.531 119.436 119.950 0.027 0.000 2.613 143 F HA 0.832 5.359 4.527 0.000 0.000 0.314 143 F C -0.770 175.005 175.800 -0.041 0.000 1.075 143 F CA -1.113 56.849 58.000 -0.063 0.000 0.945 143 F CB 1.270 40.128 39.000 -0.238 0.000 1.310 143 F HN 0.589 nan 8.300 nan 0.000 0.467 144 E N 0.844 121.223 120.200 0.299 0.000 2.266 144 E HA 0.358 4.708 4.350 -0.000 0.000 0.268 144 E C -1.823 174.956 176.600 0.298 0.000 0.879 144 E CA -1.060 55.483 56.400 0.238 0.000 0.762 144 E CB 2.430 32.324 29.700 0.323 0.000 1.199 144 E HN 0.504 nan 8.360 nan 0.000 0.422 145 D N 1.509 122.010 120.400 0.168 0.000 2.391 145 D HA 0.352 4.992 4.640 -0.000 0.000 0.245 145 D C -1.344 174.950 176.300 -0.010 0.000 1.069 145 D CA -0.253 53.829 54.000 0.135 0.000 0.831 145 D CB 0.712 41.565 40.800 0.089 0.000 1.204 145 D HN 0.199 nan 8.370 nan 0.000 0.503 146 W N 1.378 122.677 121.300 -0.001 0.000 2.702 146 W HA 0.390 5.050 4.660 -0.000 0.000 0.331 146 W C 0.219 176.727 176.519 -0.019 0.000 1.049 146 W CA -0.896 56.444 57.345 -0.009 0.000 1.230 146 W CB 1.314 30.770 29.460 -0.007 0.000 1.408 146 W HN 0.196 nan 8.180 nan 0.000 0.492 147 S N 0.533 116.324 115.700 0.151 0.000 2.585 147 S HA 0.363 4.833 4.470 -0.000 0.000 0.277 147 S C 0.650 175.305 174.600 0.093 0.000 1.241 147 S CA -0.743 57.501 58.200 0.074 0.000 1.041 147 S CB 1.462 64.663 63.200 0.003 0.000 0.987 147 S HN 0.350 nan 8.310 nan 0.000 0.512 148 V N 2.433 122.376 119.914 0.049 0.000 2.233 148 V HA -0.285 3.835 4.120 -0.000 0.000 0.252 148 V C 2.653 178.762 176.094 0.026 0.000 1.063 148 V CA 2.626 64.947 62.300 0.034 0.000 1.032 148 V CB -1.412 30.417 31.823 0.009 0.000 0.645 148 V HN 1.003 nan 8.190 nan 0.000 0.446 149 E N -0.396 119.803 120.200 -0.001 0.000 2.108 149 E HA -0.349 4.001 4.350 -0.000 0.000 0.203 149 E C 2.271 178.874 176.600 0.004 0.000 1.022 149 E CA 2.025 58.416 56.400 -0.016 0.000 0.823 149 E CB -0.237 29.442 29.700 -0.035 0.000 0.744 149 E HN 0.756 nan 8.360 nan 0.000 0.456 150 E N 0.266 120.484 120.200 0.030 0.000 2.204 150 E HA -0.084 4.266 4.350 -0.000 0.000 0.194 150 E C 0.182 176.837 176.600 0.092 0.000 0.989 150 E CA 0.104 56.540 56.400 0.061 0.000 0.824 150 E CB 0.147 29.898 29.700 0.085 0.000 0.756 150 E HN 0.124 nan 8.360 nan 0.000 0.477 151 L N 1.803 123.086 121.223 0.101 0.000 2.380 151 L HA 0.191 4.531 4.340 -0.000 0.000 0.273 151 L C 0.179 177.032 176.870 -0.029 0.000 1.138 151 L CA -0.364 54.511 54.840 0.057 0.000 0.832 151 L CB 0.914 43.001 42.059 0.047 0.000 1.124 151 L HN 0.122 nan 8.230 nan 0.000 0.454 152 I N 3.033 123.520 120.570 -0.137 0.000 2.496 152 I HA 0.061 4.231 4.170 -0.000 0.000 0.285 152 I C -0.146 175.966 176.117 -0.008 0.000 1.080 152 I CA -0.175 61.022 61.300 -0.171 0.000 1.404 152 I CB 1.316 38.946 38.000 -0.616 0.000 1.403 152 I HN 0.206 nan 8.210 nan 0.000 0.539 153 V N 6.087 126.020 119.914 0.032 0.000 2.288 153 V HA 0.239 4.359 4.120 -0.000 0.000 0.266 153 V C -0.090 176.058 176.094 0.089 0.000 1.048 153 V CA -0.337 62.000 62.300 0.061 0.000 0.842 153 V CB 0.740 32.582 31.823 0.031 0.000 1.064 153 V HN 0.637 nan 8.190 nan 0.000 0.472 154 D N 0.000 120.488 120.400 0.147 0.000 6.856 154 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 154 D CA 0.000 54.056 54.000 0.094 0.000 0.868 154 D CB 0.000 40.881 40.800 0.134 0.000 0.688 154 D HN 0.000 nan 8.370 nan 0.000 0.683