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 2h5k_1_A DATA FIRST_RESID 57 DATA SEQUENCE PHPWFFGKIP RAKAEEMLSK QRHDGAFLIR ESESAPGDFS LSVKFGNDVQ DATA SEQUENCE HFKVLRDGAG KYFLWVVKFN SLNELVDYHR STSVSRNQQI FLRDIE 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 57 P HA 0.000 nan 4.420 nan 0.000 0.216 57 P C 0.000 177.118 177.300 -0.303 0.000 1.155 57 P CA 0.000 62.945 63.100 -0.258 0.000 0.800 57 P CB 0.000 31.490 31.700 -0.349 0.000 0.726 58 H N 2.201 121.079 119.070 -0.320 0.000 2.800 58 H HA 0.290 4.847 4.556 0.001 0.000 0.322 58 H C -1.807 173.226 175.328 -0.491 0.000 0.979 58 H CA -1.291 54.414 56.048 -0.571 0.000 1.277 58 H CB 2.746 31.927 29.762 -0.967 0.000 1.484 58 H HN -0.061 nan 8.280 nan 0.000 0.512 59 P HA -0.104 nan 4.420 nan 0.000 0.237 59 P C 0.639 177.977 177.300 0.063 0.000 1.178 59 P CA 0.784 63.834 63.100 -0.085 0.000 0.766 59 P CB 0.234 31.941 31.700 0.013 0.000 0.876 60 W N -2.371 118.996 121.300 0.111 0.000 3.127 60 W HA 0.364 5.025 4.660 0.001 0.000 0.344 60 W C -0.467 176.201 176.519 0.249 0.000 1.151 60 W CA -0.711 56.662 57.345 0.046 0.000 1.765 60 W CB -0.614 28.730 29.460 -0.193 0.000 1.085 60 W HN -0.249 nan 8.180 nan 0.000 0.596 61 F N 1.839 121.855 119.950 0.111 0.000 2.410 61 F HA 0.424 4.952 4.527 0.001 0.000 0.349 61 F C -0.557 175.373 175.800 0.216 0.000 1.117 61 F CA -1.732 56.385 58.000 0.195 0.000 1.104 61 F CB 0.758 39.666 39.000 -0.154 0.000 1.122 61 F HN -0.239 nan 8.300 nan 0.000 0.483 62 F N 4.482 124.061 119.950 -0.620 0.000 2.735 62 F HA 0.366 4.893 4.527 0.001 0.000 0.304 62 F C 1.201 176.637 175.800 -0.608 0.000 1.119 62 F CA -0.067 57.662 58.000 -0.451 0.000 1.280 62 F CB 0.110 38.984 39.000 -0.210 0.000 0.994 62 F HN 0.789 nan 8.300 nan 0.000 0.520 63 G N 1.304 109.338 108.800 -1.277 0.000 2.660 63 G HA2 -0.406 3.555 3.960 0.001 0.000 0.321 63 G HA3 -0.406 3.555 3.960 0.001 0.000 0.321 63 G C 0.559 175.327 174.900 -0.220 0.000 1.246 63 G CA 0.344 45.017 45.100 -0.712 0.000 1.000 63 G HN 0.305 nan 8.290 nan 0.000 0.550 64 K N 1.470 121.842 120.400 -0.046 0.000 2.459 64 K HA 0.547 4.867 4.320 0.001 0.000 0.218 64 K C 0.300 176.909 176.600 0.015 0.000 1.067 64 K CA -0.372 55.924 56.287 0.014 0.000 1.045 64 K CB -0.391 32.135 32.500 0.044 0.000 1.623 64 K HN 0.620 nan 8.250 nan 0.000 0.509 65 I N -0.626 119.957 120.570 0.022 0.000 2.412 65 I HA 0.592 4.763 4.170 0.001 0.000 0.296 65 I C -2.504 173.630 176.117 0.028 0.000 0.987 65 I CA -3.055 58.267 61.300 0.036 0.000 1.180 65 I CB 1.325 39.367 38.000 0.070 0.000 1.340 65 I HN 0.184 nan 8.210 nan 0.000 0.455 66 P HA -0.019 nan 4.420 nan 0.000 0.266 66 P C 0.432 177.736 177.300 0.008 0.000 1.186 66 P CA -0.036 63.069 63.100 0.009 0.000 0.767 66 P CB 0.535 32.240 31.700 0.008 0.000 0.820 67 R N 3.281 123.770 120.500 -0.019 0.000 2.105 67 R HA -0.204 4.137 4.340 0.001 0.000 0.239 67 R C 1.775 178.075 176.300 0.000 0.000 1.135 67 R CA 2.008 58.079 56.100 -0.049 0.000 0.967 67 R CB -0.810 29.383 30.300 -0.178 0.000 0.861 67 R HN 0.530 nan 8.270 nan 0.000 0.442 68 A N 1.281 124.098 122.820 -0.005 0.000 1.877 68 A HA -0.187 4.133 4.320 0.001 0.000 0.216 68 A C 2.090 179.692 177.584 0.031 0.000 1.186 68 A CA 1.730 53.778 52.037 0.018 0.000 0.620 68 A CB -0.513 18.490 19.000 0.006 0.000 0.822 68 A HN 0.327 nan 8.150 nan 0.000 0.443 69 K N 0.356 120.769 120.400 0.022 0.000 2.063 69 K HA -0.073 4.247 4.320 0.001 0.000 0.208 69 K C 1.982 178.592 176.600 0.016 0.000 1.048 69 K CA 1.822 58.122 56.287 0.021 0.000 0.928 69 K CB -0.692 31.823 32.500 0.024 0.000 0.713 69 K HN 0.345 nan 8.250 nan 0.000 0.442 70 A N 0.838 123.672 122.820 0.023 0.000 1.865 70 A HA -0.246 4.074 4.320 0.001 0.000 0.217 70 A C 2.105 179.698 177.584 0.015 0.000 1.191 70 A CA 2.080 54.117 52.037 -0.000 0.000 0.623 70 A CB -0.800 18.235 19.000 0.058 0.000 0.826 70 A HN 0.541 nan 8.150 nan 0.000 0.444 71 E N -0.857 119.394 120.200 0.084 0.000 2.065 71 E HA -0.285 4.066 4.350 0.001 0.000 0.201 71 E C 2.107 178.721 176.600 0.024 0.000 1.016 71 E CA 1.584 58.028 56.400 0.072 0.000 0.818 71 E CB -0.199 29.575 29.700 0.123 0.000 0.749 71 E HN 0.790 nan 8.360 nan 0.000 0.453 72 E N 0.499 120.712 120.200 0.022 0.000 2.048 72 E HA -0.288 4.062 4.350 0.001 0.000 0.202 72 E C 2.142 178.738 176.600 -0.006 0.000 1.021 72 E CA 1.678 58.084 56.400 0.009 0.000 0.825 72 E CB -0.125 29.582 29.700 0.012 0.000 0.756 72 E HN 0.187 nan 8.360 nan 0.000 0.454 73 M N 0.287 119.876 119.600 -0.018 0.000 2.126 73 M HA -0.233 4.247 4.480 0.001 0.000 0.259 73 M C 2.388 178.658 176.300 -0.051 0.000 1.073 73 M CA 1.717 56.994 55.300 -0.039 0.000 1.103 73 M CB -0.231 32.322 32.600 -0.077 0.000 1.284 73 M HN 0.226 nan 8.290 nan 0.000 0.420 74 L N -0.007 121.174 121.223 -0.070 0.000 2.051 74 L HA -0.273 4.067 4.340 0.001 0.000 0.214 74 L C 2.646 179.500 176.870 -0.027 0.000 1.076 74 L CA 1.831 56.637 54.840 -0.058 0.000 0.758 74 L CB -0.990 41.035 42.059 -0.056 0.000 0.890 74 L HN 0.540 nan 8.230 nan 0.000 0.433 75 S N -0.700 114.989 115.700 -0.017 0.000 2.419 75 S HA -0.225 4.245 4.470 0.001 0.000 0.235 75 S C 1.864 176.453 174.600 -0.019 0.000 1.019 75 S CA 1.100 59.293 58.200 -0.012 0.000 0.982 75 S CB -0.296 62.902 63.200 -0.004 0.000 0.789 75 S HN 0.416 nan 8.310 nan 0.000 0.490 76 K N 0.556 120.943 120.400 -0.021 0.000 2.103 76 K HA 0.063 4.383 4.320 0.001 0.000 0.204 76 K C 0.886 177.464 176.600 -0.035 0.000 1.052 76 K CA 0.589 56.861 56.287 -0.024 0.000 0.945 76 K CB -0.090 32.400 32.500 -0.017 0.000 0.722 76 K HN 0.410 nan 8.250 nan 0.000 0.443 77 Q N 0.713 120.493 119.800 -0.034 0.000 2.469 77 Q HA -0.115 4.226 4.340 0.001 0.000 0.279 77 Q C 0.861 176.810 176.000 -0.085 0.000 1.097 77 Q CA 0.954 56.732 55.803 -0.041 0.000 0.951 77 Q CB 0.470 29.201 28.738 -0.011 0.000 1.297 77 Q HN 0.380 nan 8.270 nan 0.000 0.465 78 R N 0.157 120.547 120.500 -0.184 0.000 2.362 78 R HA 0.210 4.550 4.340 0.001 0.000 0.227 78 R C -0.061 175.962 176.300 -0.461 0.000 0.905 78 R CA 0.070 55.969 56.100 -0.335 0.000 1.067 78 R CB 0.493 30.530 30.300 -0.438 0.000 1.078 78 R HN 0.388 nan 8.270 nan 0.000 0.516 79 H N 1.365 120.454 119.070 0.031 0.000 2.547 79 H HA 0.222 4.779 4.556 0.001 0.000 0.342 79 H C -0.865 174.508 175.328 0.075 0.000 1.048 79 H CA -1.131 54.944 56.048 0.046 0.000 1.204 79 H CB 1.441 31.233 29.762 0.050 0.000 1.493 79 H HN 0.076 nan 8.280 nan 0.000 0.511 80 D N 1.864 122.389 120.400 0.208 0.000 2.451 80 D HA 0.135 4.776 4.640 0.001 0.000 0.254 80 D C 1.316 177.762 176.300 0.244 0.000 1.204 80 D CA 1.339 55.493 54.000 0.256 0.000 0.896 80 D CB 1.086 42.067 40.800 0.301 0.000 1.136 80 D HN 1.014 nan 8.370 nan 0.000 0.499 81 G N 1.520 110.446 108.800 0.209 0.000 2.421 81 G HA2 -0.103 3.858 3.960 0.001 0.000 0.188 81 G HA3 -0.103 3.858 3.960 0.001 0.000 0.188 81 G C 0.477 175.498 174.900 0.201 0.000 1.001 81 G CA -0.017 45.160 45.100 0.128 0.000 0.693 81 G HN 0.805 nan 8.290 nan 0.000 0.479 82 A N 0.481 123.422 122.820 0.202 0.000 2.561 82 A HA 0.626 4.946 4.320 0.001 0.000 0.234 82 A C 0.030 177.744 177.584 0.216 0.000 1.055 82 A CA 1.357 53.502 52.037 0.180 0.000 0.756 82 A CB -0.304 18.753 19.000 0.094 0.000 0.986 82 A HN 1.919 nan 8.150 nan 0.000 0.505 83 F N -0.098 119.827 119.950 -0.043 0.000 2.817 83 F HA 0.718 5.245 4.527 0.001 0.000 0.317 83 F C -1.458 174.305 175.800 -0.063 0.000 1.168 83 F CA -1.591 56.363 58.000 -0.078 0.000 0.911 83 F CB 0.780 39.709 39.000 -0.118 0.000 1.337 83 F HN 0.796 nan 8.300 nan 0.000 0.464 84 L N 0.360 121.483 121.223 -0.167 0.000 2.622 84 L HA 0.832 5.172 4.340 0.001 0.000 0.258 84 L C -1.953 175.017 176.870 0.168 0.000 0.996 84 L CA -0.959 53.773 54.840 -0.180 0.000 0.858 84 L CB 1.890 43.669 42.059 -0.466 0.000 1.449 84 L HN 0.650 nan 8.230 nan 0.000 0.411 85 I N 1.523 122.284 120.570 0.318 0.000 2.493 85 I HA 0.715 4.886 4.170 0.001 0.000 0.298 85 I C -0.136 176.131 176.117 0.250 0.000 0.998 85 I CA -0.291 61.231 61.300 0.370 0.000 1.137 85 I CB 1.799 40.145 38.000 0.577 0.000 1.310 85 I HN 0.947 nan 8.210 nan 0.000 0.445 86 R N 3.116 123.770 120.500 0.255 0.000 2.781 86 R HA 0.599 4.939 4.340 0.001 0.000 0.269 86 R C -1.207 175.280 176.300 0.313 0.000 1.025 86 R CA -0.961 55.230 56.100 0.152 0.000 0.914 86 R CB 1.678 32.031 30.300 0.088 0.000 1.236 86 R HN 0.407 nan 8.270 nan 0.000 0.465 87 E N 1.378 121.712 120.200 0.223 0.000 2.152 87 E HA 0.084 4.435 4.350 0.001 0.000 0.285 87 E C -0.539 176.108 176.600 0.078 0.000 1.043 87 E CA -0.402 56.104 56.400 0.176 0.000 0.839 87 E CB 1.488 31.273 29.700 0.141 0.000 1.069 87 E HN 0.468 nan 8.360 nan 0.000 0.399 88 S N 2.991 118.719 115.700 0.046 0.000 2.593 88 S HA -0.100 4.370 4.470 0.001 0.000 0.300 88 S C 1.141 175.740 174.600 -0.001 0.000 1.267 88 S CA -0.067 58.145 58.200 0.021 0.000 1.065 88 S CB 0.391 63.593 63.200 0.003 0.000 0.807 88 S HN 0.435 nan 8.310 nan 0.000 0.499 89 E N 2.969 123.165 120.200 -0.006 0.000 2.033 89 E HA -0.068 4.282 4.350 0.001 0.000 0.189 89 E C 2.269 178.858 176.600 -0.017 0.000 0.979 89 E CA 1.466 57.860 56.400 -0.011 0.000 0.802 89 E CB -0.770 28.920 29.700 -0.017 0.000 0.763 89 E HN 0.885 nan 8.360 nan 0.000 0.449 90 S N 0.117 115.802 115.700 -0.024 0.000 2.584 90 S HA 0.087 4.557 4.470 0.001 0.000 0.240 90 S C 0.963 175.551 174.600 -0.020 0.000 0.975 90 S CA 0.602 58.788 58.200 -0.024 0.000 0.949 90 S CB 0.060 63.241 63.200 -0.031 0.000 0.761 90 S HN 0.175 nan 8.310 nan 0.000 0.536 91 A N 1.412 124.219 122.820 -0.021 0.000 3.266 91 A HA 0.606 4.927 4.320 0.001 0.000 0.310 91 A C -3.050 174.510 177.584 -0.039 0.000 1.066 91 A CA -1.427 50.595 52.037 -0.025 0.000 0.839 91 A CB 0.339 19.326 19.000 -0.023 0.000 1.192 91 A HN 0.200 nan 8.150 nan 0.000 0.496 92 P HA 0.141 nan 4.420 nan 0.000 0.245 92 P C 1.228 178.493 177.300 -0.059 0.000 1.123 92 P CA 2.562 65.641 63.100 -0.035 0.000 0.853 92 P CB 0.111 31.800 31.700 -0.019 0.000 0.786 93 G N 2.307 111.044 108.800 -0.105 0.000 2.428 93 G HA2 -0.138 3.823 3.960 0.001 0.000 0.199 93 G HA3 -0.138 3.823 3.960 0.001 0.000 0.199 93 G C -0.101 174.592 174.900 -0.344 0.000 1.005 93 G CA -0.458 44.544 45.100 -0.164 0.000 0.671 93 G HN 0.453 nan 8.290 nan 0.000 0.485 94 D N 0.210 120.441 120.400 -0.282 0.000 2.340 94 D HA 0.649 5.290 4.640 0.001 0.000 0.251 94 D C -0.275 175.785 176.300 -0.399 0.000 1.080 94 D CA 0.066 53.873 54.000 -0.322 0.000 0.971 94 D CB 1.028 41.779 40.800 -0.081 0.000 1.137 94 D HN 0.125 nan 8.370 nan 0.000 0.475 95 F N -0.095 119.933 119.950 0.130 0.000 2.458 95 F HA 0.398 4.925 4.527 0.001 0.000 0.330 95 F C 0.731 176.603 175.800 0.119 0.000 1.082 95 F CA -0.566 57.521 58.000 0.145 0.000 0.995 95 F CB 1.570 40.664 39.000 0.157 0.000 1.170 95 F HN -0.053 nan 8.300 nan 0.000 0.478 96 S N 2.057 117.956 115.700 0.331 0.000 2.542 96 S HA 0.643 5.114 4.470 0.001 0.000 0.293 96 S C -1.609 173.148 174.600 0.262 0.000 1.089 96 S CA -0.581 57.768 58.200 0.248 0.000 0.961 96 S CB 2.059 65.370 63.200 0.184 0.000 1.062 96 S HN 0.483 nan 8.310 nan 0.000 0.483 97 L N 2.489 123.867 121.223 0.259 0.000 2.296 97 L HA 0.698 5.038 4.340 0.001 0.000 0.286 97 L C -0.683 176.346 176.870 0.266 0.000 1.023 97 L CA 0.157 55.130 54.840 0.222 0.000 0.812 97 L CB 1.437 43.549 42.059 0.090 0.000 1.223 97 L HN 0.569 nan 8.230 nan 0.000 0.421 98 S N 3.906 119.728 115.700 0.204 0.000 2.478 98 S HA 0.787 5.258 4.470 0.001 0.000 0.312 98 S C -0.942 173.699 174.600 0.070 0.000 1.094 98 S CA -0.543 57.723 58.200 0.109 0.000 1.081 98 S CB 1.580 64.849 63.200 0.116 0.000 1.007 98 S HN 0.426 nan 8.310 nan 0.000 0.475 99 V N 4.119 124.042 119.914 0.015 0.000 2.577 99 V HA 0.445 4.566 4.120 0.001 0.000 0.303 99 V C -0.059 176.062 176.094 0.046 0.000 1.042 99 V CA -0.995 61.328 62.300 0.039 0.000 0.872 99 V CB 1.911 33.693 31.823 -0.069 0.000 0.998 99 V HN 0.663 nan 8.190 nan 0.000 0.423 100 K N 4.087 124.534 120.400 0.078 0.000 2.322 100 K HA 0.399 4.720 4.320 0.001 0.000 0.283 100 K C -1.636 175.101 176.600 0.228 0.000 1.042 100 K CA -0.034 56.313 56.287 0.099 0.000 0.958 100 K CB 0.718 33.258 32.500 0.065 0.000 0.984 100 K HN 0.553 nan 8.250 nan 0.000 0.473 101 F N 2.946 122.896 119.950 -0.000 0.000 2.749 101 F HA 0.354 4.881 4.527 0.001 0.000 0.339 101 F C -0.033 175.770 175.800 0.004 0.000 1.211 101 F CA 0.747 58.752 58.000 0.008 0.000 1.099 101 F CB 0.868 39.877 39.000 0.016 0.000 1.359 101 F HN 0.861 nan 8.300 nan 0.000 0.549 102 G N 5.307 113.855 108.800 -0.421 0.000 2.697 102 G HA2 -0.334 3.626 3.960 0.001 0.000 0.240 102 G HA3 -0.334 3.626 3.960 0.001 0.000 0.240 102 G C 0.558 175.378 174.900 -0.133 0.000 1.346 102 G CA 0.013 44.906 45.100 -0.345 0.000 0.887 102 G HN 0.770 nan 8.290 nan 0.000 0.569 103 N N 1.565 120.204 118.700 -0.100 0.000 2.430 103 N HA -0.040 4.700 4.740 0.001 0.000 0.186 103 N C 0.875 176.371 175.510 -0.023 0.000 1.032 103 N CA 1.984 55.002 53.050 -0.053 0.000 0.893 103 N CB -0.296 38.165 38.487 -0.043 0.000 0.957 103 N HN 0.816 nan 8.380 nan 0.000 0.442 104 D N -1.383 119.013 120.400 -0.007 0.000 2.616 104 D HA 0.461 5.102 4.640 0.001 0.000 0.260 104 D C -0.469 175.854 176.300 0.038 0.000 1.158 104 D CA -0.801 53.210 54.000 0.019 0.000 1.085 104 D CB 0.939 41.757 40.800 0.029 0.000 1.222 104 D HN -0.326 nan 8.370 nan 0.000 0.626 105 V N -0.215 119.710 119.914 0.018 0.000 2.588 105 V HA 0.354 4.475 4.120 0.001 0.000 0.304 105 V C -0.656 175.372 176.094 -0.110 0.000 1.042 105 V CA -0.684 61.594 62.300 -0.036 0.000 0.877 105 V CB 1.404 33.172 31.823 -0.091 0.000 0.996 105 V HN 0.441 nan 8.190 nan 0.000 0.425 106 Q N 3.060 122.815 119.800 -0.075 0.000 2.248 106 Q HA 0.584 4.925 4.340 0.001 0.000 0.263 106 Q C -1.233 174.672 176.000 -0.158 0.000 1.007 106 Q CA -0.799 54.979 55.803 -0.042 0.000 0.877 106 Q CB 2.029 30.887 28.738 0.199 0.000 1.315 106 Q HN 0.686 nan 8.270 nan 0.000 0.454 107 H N 0.913 120.058 119.070 0.125 0.000 2.538 107 H HA 0.453 5.009 4.556 0.001 0.000 0.353 107 H C -1.171 174.180 175.328 0.038 0.000 1.109 107 H CA -0.312 55.837 56.048 0.168 0.000 1.192 107 H CB 0.952 30.747 29.762 0.054 0.000 1.555 107 H HN 0.433 nan 8.280 nan 0.000 0.518 108 F N 0.769 120.787 119.950 0.114 0.000 2.563 108 F HA 0.349 4.876 4.527 0.000 0.000 0.316 108 F C 0.430 176.267 175.800 0.061 0.000 1.076 108 F CA -0.876 57.158 58.000 0.057 0.000 0.921 108 F CB 1.754 40.764 39.000 0.017 0.000 1.209 108 F HN 0.153 nan 8.300 nan 0.000 0.462 109 K N 1.748 122.244 120.400 0.160 0.000 2.234 109 K HA 0.513 4.834 4.320 0.001 0.000 0.277 109 K C -1.099 175.550 176.600 0.081 0.000 1.038 109 K CA -0.595 55.752 56.287 0.099 0.000 0.888 109 K CB 1.508 34.026 32.500 0.030 0.000 1.091 109 K HN 0.351 nan 8.250 nan 0.000 0.467 110 V N 6.276 126.259 119.914 0.114 0.000 2.370 110 V HA 0.106 4.226 4.120 0.001 0.000 0.257 110 V C 0.411 176.546 176.094 0.068 0.000 1.064 110 V CA -0.414 61.939 62.300 0.088 0.000 0.975 110 V CB -0.517 31.416 31.823 0.183 0.000 1.067 110 V HN 0.597 nan 8.190 nan 0.000 0.485 111 L N 5.546 126.665 121.223 -0.174 0.000 2.466 111 L HA 0.589 4.929 4.340 0.001 0.000 0.257 111 L C 0.504 177.403 176.870 0.047 0.000 1.189 111 L CA -0.452 54.264 54.840 -0.207 0.000 0.813 111 L CB 0.430 42.066 42.059 -0.704 0.000 1.118 111 L HN 0.522 nan 8.230 nan 0.000 0.471 112 R N 0.515 121.150 120.500 0.225 0.000 2.628 112 R HA 0.353 4.693 4.340 0.001 0.000 0.288 112 R C -1.491 174.979 176.300 0.283 0.000 0.980 112 R CA -0.920 55.335 56.100 0.258 0.000 0.891 112 R CB 2.129 32.509 30.300 0.133 0.000 1.188 112 R HN 0.663 nan 8.270 nan 0.000 0.450 113 D N 0.689 121.208 120.400 0.198 0.000 2.440 113 D HA 0.140 4.781 4.640 0.001 0.000 0.258 113 D C 1.199 177.505 176.300 0.010 0.000 1.092 113 D CA -0.683 53.359 54.000 0.071 0.000 1.016 113 D CB 0.452 41.198 40.800 -0.090 0.000 1.141 113 D HN 0.510 nan 8.370 nan 0.000 0.552 114 G N -0.723 108.070 108.800 -0.011 0.000 2.532 114 G HA2 -0.158 3.803 3.960 0.001 0.000 0.222 114 G HA3 -0.158 3.803 3.960 0.001 0.000 0.222 114 G C 1.101 175.985 174.900 -0.027 0.000 1.102 114 G CA 1.041 46.131 45.100 -0.016 0.000 0.742 114 G HN 0.672 nan 8.290 nan 0.000 0.577 115 A N -0.651 122.143 122.820 -0.044 0.000 2.308 115 A HA 0.521 4.842 4.320 0.001 0.000 0.217 115 A C 1.839 179.385 177.584 -0.063 0.000 1.216 115 A CA 1.088 53.095 52.037 -0.051 0.000 0.864 115 A CB -0.205 18.758 19.000 -0.061 0.000 0.902 115 A HN 1.568 nan 8.150 nan 0.000 0.499 116 G N 0.050 108.811 108.800 -0.065 0.000 2.198 116 G HA2 -0.223 3.737 3.960 0.001 0.000 0.257 116 G HA3 -0.223 3.737 3.960 0.001 0.000 0.257 116 G C 0.077 174.835 174.900 -0.236 0.000 1.042 116 G CA 0.435 45.467 45.100 -0.114 0.000 0.791 116 G HN 0.391 nan 8.290 nan 0.000 0.502 117 K N -0.943 119.355 120.400 -0.170 0.000 2.090 117 K HA 0.596 4.917 4.320 0.001 0.000 0.249 117 K C -0.162 176.346 176.600 -0.153 0.000 0.995 117 K CA -0.529 55.647 56.287 -0.185 0.000 0.914 117 K CB 0.768 33.229 32.500 -0.066 0.000 1.057 117 K HN 0.158 nan 8.250 nan 0.000 0.462 118 Y N 0.474 120.882 120.300 0.180 0.000 2.420 118 Y HA 0.462 5.012 4.550 0.001 0.000 0.334 118 Y C 0.068 176.145 175.900 0.295 0.000 1.094 118 Y CA -0.738 57.482 58.100 0.199 0.000 1.126 118 Y CB 1.014 39.528 38.460 0.090 0.000 1.217 118 Y HN 0.512 nan 8.280 nan 0.000 0.462 119 F N -0.733 119.321 119.950 0.172 0.000 2.769 119 F HA 0.477 5.005 4.527 0.001 0.000 0.313 119 F C -1.531 174.320 175.800 0.084 0.000 1.146 119 F CA -1.319 56.713 58.000 0.053 0.000 0.934 119 F CB 0.494 39.489 39.000 -0.008 0.000 1.283 119 F HN 0.303 nan 8.300 nan 0.000 0.443 120 L N 0.738 121.895 121.223 -0.111 0.000 2.433 120 L HA 0.304 4.644 4.340 0.001 0.000 0.200 120 L C -0.419 176.584 176.870 0.222 0.000 1.059 120 L CA 0.231 55.060 54.840 -0.018 0.000 0.835 120 L CB 0.453 42.645 42.059 0.223 0.000 1.076 120 L HN 0.753 nan 8.230 nan 0.000 0.481 121 W N 0.072 121.488 121.300 0.192 0.000 3.363 121 W HA 0.612 5.272 4.660 0.000 0.000 0.306 121 W C -1.672 174.985 176.519 0.230 0.000 1.253 121 W CA -1.360 56.129 57.345 0.239 0.000 1.195 121 W CB 0.470 30.008 29.460 0.129 0.000 1.366 121 W HN -0.257 nan 8.180 nan 0.000 0.551 122 V N -0.558 119.522 119.914 0.277 0.000 3.126 122 V HA 0.841 4.961 4.120 0.001 0.000 0.314 122 V C -0.868 175.256 176.094 0.049 0.000 1.138 122 V CA -1.335 60.954 62.300 -0.018 0.000 1.034 122 V CB 1.293 33.044 31.823 -0.119 0.000 1.075 122 V HN 0.401 nan 8.190 nan 0.000 0.442 123 V N 1.627 121.471 119.914 -0.118 0.000 2.334 123 V HA 0.595 4.715 4.120 0.001 0.000 0.281 123 V C -0.043 175.679 176.094 -0.620 0.000 1.016 123 V CA -0.320 61.832 62.300 -0.246 0.000 0.832 123 V CB 0.608 32.321 31.823 -0.183 0.000 0.999 123 V HN 0.975 nan 8.190 nan 0.000 0.439 124 K N 3.734 123.674 120.400 -0.767 0.000 2.480 124 K HA 0.810 5.131 4.320 0.001 0.000 0.258 124 K C -1.612 174.303 176.600 -1.142 0.000 0.990 124 K CA -0.678 55.032 56.287 -0.961 0.000 0.857 124 K CB 2.666 34.923 32.500 -0.406 0.000 1.384 124 K HN 0.399 nan 8.250 nan 0.000 0.446 125 F N 0.103 120.014 119.950 -0.065 0.000 2.577 125 F HA 0.376 4.905 4.527 0.003 0.000 0.318 125 F C 1.132 176.923 175.800 -0.016 0.000 1.065 125 F CA -1.066 56.908 58.000 -0.044 0.000 0.929 125 F CB 1.077 40.050 39.000 -0.044 0.000 1.237 125 F HN 0.402 nan 8.300 nan 0.000 0.468 126 N N 0.149 118.954 118.700 0.175 0.000 2.463 126 N HA -0.031 4.709 4.740 0.001 0.000 0.181 126 N C -0.042 175.528 175.510 0.100 0.000 1.078 126 N CA 0.530 53.640 53.050 0.099 0.000 0.902 126 N CB 0.359 38.890 38.487 0.073 0.000 0.970 126 N HN 0.578 nan 8.380 nan 0.000 0.451 127 S N -1.059 114.721 115.700 0.134 0.000 2.541 127 S HA 0.370 4.840 4.470 0.001 0.000 0.271 127 S C 0.760 175.412 174.600 0.085 0.000 1.133 127 S CA -0.788 57.464 58.200 0.087 0.000 0.876 127 S CB 1.209 64.442 63.200 0.056 0.000 1.105 127 S HN -0.043 nan 8.310 nan 0.000 0.470 128 L N 2.490 123.749 121.223 0.060 0.000 2.079 128 L HA -0.144 4.196 4.340 0.001 0.000 0.210 128 L C 2.769 179.640 176.870 0.002 0.000 1.081 128 L CA 1.756 56.623 54.840 0.046 0.000 0.752 128 L CB -0.638 41.441 42.059 0.034 0.000 0.896 128 L HN 0.904 nan 8.230 nan 0.000 0.433 129 N N -0.014 118.686 118.700 0.000 0.000 2.011 129 N HA -0.278 4.463 4.740 0.001 0.000 0.199 129 N C 1.671 177.139 175.510 -0.069 0.000 1.047 129 N CA 2.037 55.075 53.050 -0.018 0.000 0.863 129 N CB -0.017 38.468 38.487 -0.004 0.000 1.056 129 N HN 0.397 nan 8.380 nan 0.000 0.427 130 E N 0.814 120.967 120.200 -0.079 0.000 2.086 130 E HA -0.258 4.093 4.350 0.001 0.000 0.200 130 E C 2.231 178.483 176.600 -0.579 0.000 1.012 130 E CA 1.184 57.467 56.400 -0.196 0.000 0.812 130 E CB -0.350 29.319 29.700 -0.052 0.000 0.743 130 E HN 0.442 nan 8.360 nan 0.000 0.453 131 L N 0.955 121.795 121.223 -0.638 0.000 2.042 131 L HA -0.220 4.120 4.340 0.001 0.000 0.210 131 L C 2.325 179.068 176.870 -0.212 0.000 1.076 131 L CA 1.149 55.508 54.840 -0.802 0.000 0.749 131 L CB -0.075 41.980 42.059 -0.005 0.000 0.893 131 L HN 0.010 nan 8.230 nan 0.000 0.432 132 V N -0.375 119.488 119.914 -0.084 0.000 2.229 132 V HA -0.277 3.843 4.120 0.001 0.000 0.243 132 V C 2.218 178.329 176.094 0.027 0.000 1.042 132 V CA 2.035 64.350 62.300 0.025 0.000 1.000 132 V CB -0.887 30.943 31.823 0.011 0.000 0.637 132 V HN 0.444 nan 8.190 nan 0.000 0.446 133 D N -0.634 119.752 120.400 -0.024 0.000 2.133 133 D HA -0.271 4.369 4.640 0.001 0.000 0.192 133 D C 1.979 178.271 176.300 -0.013 0.000 1.001 133 D CA 2.227 56.219 54.000 -0.014 0.000 0.844 133 D CB -0.412 40.374 40.800 -0.023 0.000 0.944 133 D HN 0.624 nan 8.370 nan 0.000 0.447 134 Y N 1.207 121.372 120.300 -0.226 0.000 2.151 134 Y HA -0.249 4.301 4.550 0.000 0.000 0.284 134 Y C 2.002 177.770 175.900 -0.220 0.000 1.166 134 Y CA 1.711 59.658 58.100 -0.256 0.000 1.163 134 Y CB -0.278 37.881 38.460 -0.501 0.000 0.974 134 Y HN 0.140 nan 8.280 nan 0.000 0.511 135 H N 0.542 119.647 119.070 0.059 0.000 2.566 135 H HA 0.147 4.703 4.556 0.000 0.000 0.280 135 H C 1.583 176.945 175.328 0.055 0.000 1.042 135 H CA 0.415 56.486 56.048 0.039 0.000 1.168 135 H CB 0.162 29.991 29.762 0.112 0.000 1.340 135 H HN 0.520 nan 8.280 nan 0.000 0.597 136 R N -0.238 120.313 120.500 0.085 0.000 2.112 136 R HA -0.034 4.306 4.340 0.001 0.000 0.216 136 R C 2.243 178.630 176.300 0.147 0.000 1.080 136 R CA 1.243 57.410 56.100 0.112 0.000 0.996 136 R CB 0.300 30.619 30.300 0.032 0.000 0.902 136 R HN 0.178 nan 8.270 nan 0.000 0.449 137 S N -0.715 115.002 115.700 0.029 0.000 2.492 137 S HA 0.056 4.526 4.470 0.001 0.000 0.218 137 S C 0.637 175.364 174.600 0.211 0.000 1.016 137 S CA -0.158 58.027 58.200 -0.025 0.000 0.916 137 S CB 0.408 63.526 63.200 -0.137 0.000 0.791 137 S HN 0.012 nan 8.310 nan 0.000 0.513 138 T N 2.103 116.680 114.554 0.038 0.000 2.779 138 T HA 0.570 4.921 4.350 0.001 0.000 0.280 138 T C -0.191 174.507 174.700 -0.004 0.000 0.987 138 T CA -0.530 61.554 62.100 -0.026 0.000 0.966 138 T CB 1.617 70.142 68.868 -0.571 0.000 0.933 138 T HN 0.234 nan 8.240 nan 0.000 0.442 139 S N 1.226 116.756 115.700 -0.283 0.000 2.549 139 S HA 0.021 4.491 4.470 0.001 0.000 0.278 139 S C 1.470 176.087 174.600 0.029 0.000 1.344 139 S CA -0.008 57.907 58.200 -0.474 0.000 1.025 139 S CB 0.127 63.054 63.200 -0.456 0.000 0.851 139 S HN 0.805 nan 8.310 nan 0.000 0.530 140 V N 1.018 120.882 119.914 -0.084 0.000 3.661 140 V HA 0.412 4.532 4.120 0.001 0.000 0.271 140 V C 0.660 176.689 176.094 -0.109 0.000 1.315 140 V CA 0.413 62.626 62.300 -0.146 0.000 1.072 140 V CB 0.174 31.840 31.823 -0.262 0.000 0.830 140 V HN 0.612 nan 8.190 nan 0.000 0.443 141 S N 1.483 117.120 115.700 -0.105 0.000 2.433 141 S HA 0.407 4.877 4.470 0.001 0.000 0.310 141 S C 0.952 175.519 174.600 -0.056 0.000 1.097 141 S CA -0.599 57.553 58.200 -0.080 0.000 1.103 141 S CB 1.137 64.284 63.200 -0.089 0.000 0.992 141 S HN 0.621 nan 8.310 nan 0.000 0.469 142 R N 4.031 124.512 120.500 -0.032 0.000 2.357 142 R HA 0.098 4.439 4.340 0.001 0.000 0.202 142 R C 0.264 176.548 176.300 -0.026 0.000 1.047 142 R CA 1.525 57.614 56.100 -0.020 0.000 1.034 142 R CB -0.275 30.016 30.300 -0.016 0.000 0.875 142 R HN 0.689 nan 8.270 nan 0.000 0.473 143 N N -1.103 117.576 118.700 -0.034 0.000 2.145 143 N HA 0.099 4.839 4.740 0.001 0.000 0.219 143 N C -0.882 174.608 175.510 -0.034 0.000 1.266 143 N CA -0.277 52.756 53.050 -0.029 0.000 0.902 143 N CB 1.054 39.526 38.487 -0.025 0.000 1.078 143 N HN 0.104 nan 8.380 nan 0.000 0.513 144 Q N 0.212 119.980 119.800 -0.053 0.000 2.416 144 Q HA 0.318 4.658 4.340 0.001 0.000 0.281 144 Q C -1.296 174.637 176.000 -0.112 0.000 1.067 144 Q CA -0.774 54.993 55.803 -0.060 0.000 0.809 144 Q CB 2.093 30.798 28.738 -0.055 0.000 1.418 144 Q HN -0.002 nan 8.270 nan 0.000 0.411 145 Q N 2.276 122.014 119.800 -0.102 0.000 2.389 145 Q HA 0.403 4.744 4.340 0.001 0.000 0.244 145 Q C -0.807 175.022 176.000 -0.284 0.000 1.056 145 Q CA 0.321 56.002 55.803 -0.204 0.000 0.908 145 Q CB 0.199 28.953 28.738 0.027 0.000 1.273 145 Q HN 0.475 nan 8.270 nan 0.000 0.471 146 I N 2.927 123.177 120.570 -0.534 0.000 2.478 146 I HA 0.403 4.574 4.170 0.001 0.000 0.287 146 I C -0.773 175.011 176.117 -0.555 0.000 1.042 146 I CA -0.742 60.347 61.300 -0.352 0.000 1.067 146 I CB 1.191 39.083 38.000 -0.180 0.000 1.233 146 I HN 0.245 nan 8.210 nan 0.000 0.431 147 F N 5.332 125.293 119.950 0.019 0.000 2.495 147 F HA 0.510 5.037 4.527 -0.000 0.000 0.327 147 F C 0.213 176.025 175.800 0.019 0.000 1.103 147 F CA -0.855 57.159 58.000 0.022 0.000 0.949 147 F CB 1.468 40.468 39.000 -0.000 0.000 1.142 147 F HN 0.159 nan 8.300 nan 0.000 0.457 148 L N 4.437 125.770 121.223 0.182 0.000 2.499 148 L HA 0.278 4.619 4.340 0.001 0.000 0.273 148 L C 0.102 177.029 176.870 0.095 0.000 1.195 148 L CA 0.272 55.178 54.840 0.110 0.000 0.882 148 L CB 0.177 42.295 42.059 0.098 0.000 1.133 148 L HN 0.625 nan 8.230 nan 0.000 0.483 149 R N 1.957 122.496 120.500 0.064 0.000 2.628 149 R HA 0.320 4.661 4.340 0.001 0.000 0.288 149 R C -1.056 175.262 176.300 0.030 0.000 0.980 149 R CA -1.031 55.096 56.100 0.045 0.000 0.891 149 R CB 2.016 32.342 30.300 0.044 0.000 1.188 149 R HN 0.594 nan 8.270 nan 0.000 0.450 150 D N 1.373 121.786 120.400 0.022 0.000 2.362 150 D HA 0.074 4.714 4.640 0.001 0.000 0.238 150 D C 0.313 176.620 176.300 0.013 0.000 1.212 150 D CA 0.184 54.194 54.000 0.016 0.000 0.902 150 D CB 0.543 41.350 40.800 0.011 0.000 1.180 150 D HN 0.175 nan 8.370 nan 0.000 0.445 151 I N 0.096 120.672 120.570 0.010 0.000 2.970 151 I HA 0.248 4.418 4.170 0.001 0.000 0.310 151 I C 0.767 176.888 176.117 0.007 0.000 1.010 151 I CA -0.168 61.137 61.300 0.008 0.000 1.228 151 I CB 0.489 38.493 38.000 0.007 0.000 1.433 151 I HN 0.315 nan 8.210 nan 0.000 0.573 152 E N 0.000 120.203 120.200 0.006 0.000 2.725 152 E HA 0.000 4.350 4.350 0.001 0.000 0.291 152 E CA 0.000 56.403 56.400 0.004 0.000 0.976 152 E CB 0.000 29.703 29.700 0.004 0.000 0.812 152 E HN 0.000 nan 8.360 nan 0.000 0.440