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 2f15_1_A DATA FIRST_RESID 75 DATA SEQUENCE QARPTVIRWS EGGKEVFISG SFNNWSTKIP LIKSHNDFVA ILDLPEGEHQ DATA SEQUENCE YKFFVDGQWV HDPSEPVVTS QLGTINNLIH VKKSDFEVF 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 75 Q HA 0.000 nan 4.340 nan 0.000 0.214 75 Q C 0.000 175.982 176.000 -0.030 0.000 1.003 75 Q CA 0.000 55.786 55.803 -0.029 0.000 1.022 75 Q CB 0.000 28.715 28.738 -0.039 0.000 1.108 76 A N 3.859 126.655 122.820 -0.040 0.000 2.306 76 A HA 0.868 5.184 4.320 -0.007 0.000 0.330 76 A C -0.776 176.770 177.584 -0.063 0.000 1.146 76 A CA -0.589 51.416 52.037 -0.055 0.000 0.827 76 A CB 1.417 20.377 19.000 -0.067 0.000 1.178 76 A HN 0.678 nan 8.150 nan 0.000 0.490 77 R N 0.642 121.095 120.500 -0.079 0.000 2.711 77 R HA 0.482 4.818 4.340 -0.007 0.000 0.284 77 R C -2.923 173.318 176.300 -0.098 0.000 0.968 77 R CA -2.009 54.047 56.100 -0.075 0.000 0.924 77 R CB 1.860 32.122 30.300 -0.063 0.000 1.162 77 R HN 0.426 nan 8.270 nan 0.000 0.465 78 P HA 0.148 nan 4.420 nan 0.000 0.276 78 P C -1.041 176.205 177.300 -0.089 0.000 1.235 78 P CA 0.050 63.096 63.100 -0.088 0.000 0.772 78 P CB 0.973 32.635 31.700 -0.063 0.000 0.871 79 T N 2.486 116.969 114.554 -0.118 0.000 2.928 79 T HA 0.302 4.648 4.350 -0.007 0.000 0.296 79 T C -0.509 174.129 174.700 -0.103 0.000 1.000 79 T CA -0.419 61.612 62.100 -0.115 0.000 0.989 79 T CB 0.922 69.686 68.868 -0.173 0.000 1.005 79 T HN -0.059 nan 8.240 nan 0.000 0.442 80 V N 5.275 125.157 119.914 -0.054 0.000 2.461 80 V HA 0.422 4.537 4.120 -0.007 0.000 0.275 80 V C -0.139 175.951 176.094 -0.007 0.000 1.047 80 V CA -0.635 61.651 62.300 -0.022 0.000 0.955 80 V CB 0.778 32.605 31.823 0.007 0.000 0.988 80 V HN 0.670 nan 8.190 nan 0.000 0.471 81 I N 5.647 126.228 120.570 0.018 0.000 2.389 81 I HA 0.515 4.681 4.170 -0.007 0.000 0.288 81 I C 0.024 176.268 176.117 0.211 0.000 0.999 81 I CA -0.444 60.918 61.300 0.103 0.000 1.129 81 I CB 1.557 39.590 38.000 0.055 0.000 1.288 81 I HN 0.633 nan 8.210 nan 0.000 0.444 82 R N 6.659 127.305 120.500 0.244 0.000 2.393 82 R HA 0.279 4.615 4.340 -0.007 0.000 0.315 82 R C -1.255 175.207 176.300 0.270 0.000 0.952 82 R CA -0.593 55.647 56.100 0.232 0.000 0.842 82 R CB 1.697 32.077 30.300 0.133 0.000 1.163 82 R HN 0.728 nan 8.270 nan 0.000 0.450 83 W N 5.853 127.188 121.300 0.059 0.000 2.308 83 W HA 0.168 4.824 4.660 -0.007 0.000 0.311 83 W C -0.488 176.033 176.519 0.004 0.000 1.088 83 W CA -0.426 56.834 57.345 -0.142 0.000 1.309 83 W CB 1.458 30.712 29.460 -0.343 0.000 1.229 83 W HN 0.744 nan 8.180 nan 0.000 0.427 84 S N 2.493 117.897 115.700 -0.494 0.000 2.602 84 S HA 0.059 4.524 4.470 -0.007 0.000 0.240 84 S C 0.316 174.601 174.600 -0.526 0.000 0.992 84 S CA -0.211 57.776 58.200 -0.355 0.000 0.971 84 S CB 0.164 63.258 63.200 -0.176 0.000 0.855 84 S HN 0.546 nan 8.310 nan 0.000 0.481 85 E N 1.892 121.446 120.200 -1.076 0.000 2.444 85 E HA 0.314 4.660 4.350 -0.007 0.000 0.191 85 E C 1.245 177.689 176.600 -0.260 0.000 1.041 85 E CA 0.330 56.308 56.400 -0.702 0.000 0.883 85 E CB -0.177 28.997 29.700 -0.877 0.000 1.024 85 E HN 0.689 nan 8.360 nan 0.000 0.470 86 G N 0.557 109.319 108.800 -0.064 0.000 2.877 86 G HA2 0.047 4.003 3.960 -0.007 0.000 0.279 86 G HA3 0.047 4.003 3.960 -0.007 0.000 0.279 86 G C 0.284 175.408 174.900 0.374 0.000 1.431 86 G CA -0.037 45.228 45.100 0.274 0.000 0.883 86 G HN 0.774 nan 8.290 nan 0.000 0.547 87 G N -1.636 107.317 108.800 0.255 0.000 2.359 87 G HA2 0.510 4.466 3.960 -0.007 0.000 0.303 87 G HA3 0.510 4.466 3.960 -0.007 0.000 0.303 87 G C 0.173 175.130 174.900 0.095 0.000 1.293 87 G CA 0.645 45.786 45.100 0.067 0.000 0.964 87 G HN 0.993 nan 8.290 nan 0.000 0.531 88 K N -0.275 120.115 120.400 -0.017 0.000 2.329 88 K HA 0.228 4.544 4.320 -0.007 0.000 0.198 88 K C 0.580 177.197 176.600 0.028 0.000 1.085 88 K CA 0.627 56.979 56.287 0.107 0.000 0.961 88 K CB 0.706 33.238 32.500 0.053 0.000 0.971 88 K HN 0.551 nan 8.250 nan 0.000 0.502 89 E N 1.374 121.449 120.200 -0.210 0.000 2.220 89 E HA 0.278 4.623 4.350 -0.007 0.000 0.256 89 E C -1.484 174.825 176.600 -0.485 0.000 0.881 89 E CA -0.337 55.914 56.400 -0.248 0.000 0.766 89 E CB 1.679 31.338 29.700 -0.068 0.000 1.187 89 E HN -0.250 nan 8.360 nan 0.000 0.419 90 V N 4.959 124.456 119.914 -0.695 0.000 2.581 90 V HA 0.586 4.701 4.120 -0.007 0.000 0.303 90 V C -0.612 175.162 176.094 -0.533 0.000 1.041 90 V CA -0.547 61.369 62.300 -0.641 0.000 0.907 90 V CB 1.163 32.461 31.823 -0.876 0.000 0.994 90 V HN 0.540 nan 8.190 nan 0.000 0.442 91 F N 3.072 122.975 119.950 -0.079 0.000 2.620 91 F HA 0.693 5.214 4.527 -0.011 0.000 0.320 91 F C -0.248 175.611 175.800 0.098 0.000 1.069 91 F CA -0.742 57.283 58.000 0.042 0.000 0.953 91 F CB 2.116 41.139 39.000 0.038 0.000 1.322 91 F HN 0.311 nan 8.300 nan 0.000 0.479 92 I N 0.909 121.661 120.570 0.304 0.000 2.608 92 I HA 0.636 4.801 4.170 -0.007 0.000 0.295 92 I C -1.000 175.269 176.117 0.252 0.000 1.049 92 I CA -0.067 61.321 61.300 0.146 0.000 1.063 92 I CB 1.834 39.817 38.000 -0.027 0.000 1.248 92 I HN 0.590 nan 8.210 nan 0.000 0.424 93 S N 3.703 119.559 115.700 0.260 0.000 2.661 93 S HA 1.006 5.471 4.470 -0.007 0.000 0.285 93 S C -0.653 173.611 174.600 -0.559 0.000 1.138 93 S CA 0.008 58.214 58.200 0.010 0.000 0.855 93 S CB 1.966 65.338 63.200 0.287 0.000 1.136 93 S HN 1.062 nan 8.310 nan 0.000 0.484 94 G N 0.428 108.275 108.800 -1.590 0.000 2.430 94 G HA2 0.363 4.318 3.960 -0.007 0.000 0.300 94 G HA3 0.363 4.318 3.960 -0.007 0.000 0.300 94 G C 0.494 174.013 174.900 -2.302 0.000 1.330 94 G CA 0.236 43.981 45.100 -2.259 0.000 0.813 94 G HN 1.219 nan 8.290 nan 0.000 0.487 95 S N -0.700 114.177 115.700 -1.372 0.000 2.442 95 S HA -0.100 4.366 4.470 -0.007 0.000 0.236 95 S C 2.151 176.523 174.600 -0.381 0.000 1.007 95 S CA 2.172 60.007 58.200 -0.607 0.000 0.965 95 S CB -0.715 62.461 63.200 -0.040 0.000 0.773 95 S HN 1.117 nan 8.310 nan 0.000 0.504 96 F N 3.872 123.719 119.950 -0.171 0.000 2.216 96 F HA 0.069 4.591 4.527 -0.009 0.000 0.300 96 F C 1.503 177.221 175.800 -0.137 0.000 1.085 96 F CA 0.934 58.880 58.000 -0.091 0.000 1.326 96 F CB -1.176 37.649 39.000 -0.291 0.000 1.027 96 F HN 0.383 nan 8.300 nan 0.000 0.497 97 N N -0.505 117.858 118.700 -0.563 0.000 2.273 97 N HA 0.025 4.760 4.740 -0.007 0.000 0.231 97 N C -0.429 174.912 175.510 -0.281 0.000 1.134 97 N CA -0.201 52.684 53.050 -0.276 0.000 0.856 97 N CB -1.051 37.332 38.487 -0.173 0.000 1.068 97 N HN 0.277 nan 8.380 nan 0.000 0.510 98 N N -0.247 118.260 118.700 -0.322 0.000 2.714 98 N HA -0.216 4.519 4.740 -0.007 0.000 0.250 98 N C -1.044 174.445 175.510 -0.035 0.000 1.117 98 N CA 1.077 54.041 53.050 -0.143 0.000 0.719 98 N CB -1.775 36.693 38.487 -0.030 0.000 1.081 98 N HN 0.698 nan 8.380 nan 0.000 0.557 99 W N -1.378 119.769 121.300 -0.256 0.000 5.361 99 W HA -0.269 4.390 4.660 -0.002 0.000 0.385 99 W C 1.480 177.894 176.519 -0.176 0.000 1.458 99 W CA 0.765 57.963 57.345 -0.244 0.000 0.922 99 W CB -2.444 26.861 29.460 -0.258 0.000 2.606 99 W HN 0.439 nan 8.180 nan 0.000 1.450 100 S N -3.173 112.507 115.700 -0.034 0.000 2.468 100 S HA 0.293 4.758 4.470 -0.007 0.000 0.226 100 S C 0.713 175.305 174.600 -0.015 0.000 1.051 100 S CA 1.006 59.194 58.200 -0.019 0.000 0.943 100 S CB 0.796 63.975 63.200 -0.035 0.000 0.810 100 S HN 0.040 nan 8.310 nan 0.000 0.509 101 T N 2.344 116.883 114.554 -0.024 0.000 2.916 101 T HA 0.486 4.832 4.350 -0.007 0.000 0.305 101 T C -1.560 173.165 174.700 0.042 0.000 1.119 101 T CA -1.006 61.096 62.100 0.004 0.000 1.008 101 T CB 2.063 70.938 68.868 0.013 0.000 1.129 101 T HN 0.466 nan 8.240 nan 0.000 0.480 102 K N 2.147 122.575 120.400 0.047 0.000 2.183 102 K HA 0.683 4.999 4.320 -0.007 0.000 0.274 102 K C -0.899 175.846 176.600 0.241 0.000 1.009 102 K CA -0.704 55.657 56.287 0.123 0.000 0.888 102 K CB 1.061 33.544 32.500 -0.029 0.000 1.078 102 K HN 0.461 nan 8.250 nan 0.000 0.459 103 I N 3.916 124.666 120.570 0.300 0.000 2.336 103 I HA 0.236 4.402 4.170 -0.007 0.000 0.292 103 I C -2.226 174.063 176.117 0.286 0.000 0.991 103 I CA -2.836 58.622 61.300 0.263 0.000 1.227 103 I CB 1.484 39.584 38.000 0.167 0.000 1.366 103 I HN 0.441 nan 8.210 nan 0.000 0.466 104 P HA 0.169 nan 4.420 nan 0.000 0.271 104 P C -0.944 176.300 177.300 -0.093 0.000 1.216 104 P CA -0.254 62.722 63.100 -0.208 0.000 0.776 104 P CB 0.567 32.170 31.700 -0.162 0.000 0.881 105 L N 3.890 125.040 121.223 -0.121 0.000 2.295 105 L HA 0.320 4.656 4.340 -0.007 0.000 0.285 105 L C 0.105 177.053 176.870 0.129 0.000 1.035 105 L CA -0.376 54.509 54.840 0.074 0.000 0.806 105 L CB 0.625 42.806 42.059 0.203 0.000 1.214 105 L HN 0.236 nan 8.230 nan 0.000 0.426 106 I N 3.327 123.949 120.570 0.088 0.000 2.416 106 I HA 0.136 4.301 4.170 -0.007 0.000 0.288 106 I C 0.515 176.594 176.117 -0.064 0.000 1.051 106 I CA -0.599 60.712 61.300 0.019 0.000 1.375 106 I CB 0.440 38.431 38.000 -0.014 0.000 1.407 106 I HN 0.614 nan 8.210 nan 0.000 0.516 107 K N 4.891 125.165 120.400 -0.210 0.000 2.401 107 K HA 0.381 4.697 4.320 -0.007 0.000 0.278 107 K C -0.316 176.056 176.600 -0.379 0.000 1.018 107 K CA -0.234 55.712 56.287 -0.570 0.000 0.981 107 K CB 0.328 32.503 32.500 -0.542 0.000 0.933 107 K HN 0.507 nan 8.250 nan 0.000 0.477 108 S N 2.340 117.795 115.700 -0.409 0.000 2.325 108 S HA 0.102 4.568 4.470 -0.007 0.000 0.228 108 S C -1.350 173.118 174.600 -0.220 0.000 0.942 108 S CA -0.815 57.194 58.200 -0.318 0.000 1.070 108 S CB 0.058 63.169 63.200 -0.149 0.000 1.232 108 S HN 0.769 nan 8.310 nan 0.000 0.405 109 H N 3.231 122.213 119.070 -0.148 0.000 2.841 109 H HA -0.144 4.408 4.556 -0.007 0.000 0.334 109 H C 0.404 175.672 175.328 -0.101 0.000 1.119 109 H CA 0.840 56.825 56.048 -0.104 0.000 1.109 109 H CB -1.530 28.189 29.762 -0.071 0.000 1.614 109 H HN 0.889 nan 8.280 nan 0.000 0.397 110 N N -1.754 116.919 118.700 -0.046 0.000 2.972 110 N HA -0.167 4.569 4.740 -0.007 0.000 0.225 110 N C -0.319 175.169 175.510 -0.037 0.000 0.883 110 N CA 1.832 54.867 53.050 -0.025 0.000 1.010 110 N CB -0.579 37.914 38.487 0.009 0.000 1.052 110 N HN 0.607 nan 8.380 nan 0.000 0.598 111 D N -1.133 119.174 120.400 -0.155 0.000 2.490 111 D HA 0.684 5.320 4.640 -0.007 0.000 0.232 111 D C -0.849 175.266 176.300 -0.307 0.000 1.053 111 D CA -0.235 53.721 54.000 -0.073 0.000 0.914 111 D CB 0.893 41.687 40.800 -0.011 0.000 1.431 111 D HN -0.079 nan 8.370 nan 0.000 0.483 112 F N 0.712 120.727 119.950 0.107 0.000 2.518 112 F HA 0.539 5.061 4.527 -0.010 0.000 0.323 112 F C -0.199 175.674 175.800 0.122 0.000 1.129 112 F CA -0.991 57.073 58.000 0.107 0.000 0.920 112 F CB 1.835 40.922 39.000 0.146 0.000 1.160 112 F HN 0.035 nan 8.300 nan 0.000 0.440 113 V N 0.874 120.913 119.914 0.207 0.000 3.007 113 V HA 1.024 5.140 4.120 -0.007 0.000 0.311 113 V C -1.480 174.684 176.094 0.116 0.000 1.120 113 V CA -0.635 61.761 62.300 0.159 0.000 0.980 113 V CB 1.610 33.488 31.823 0.092 0.000 1.033 113 V HN 1.123 nan 8.190 nan 0.000 0.429 114 A N 4.574 127.454 122.820 0.100 0.000 2.566 114 A HA 0.937 5.253 4.320 -0.007 0.000 0.292 114 A C -1.240 176.346 177.584 0.003 0.000 1.112 114 A CA -0.782 51.282 52.037 0.046 0.000 0.707 114 A CB 1.841 20.872 19.000 0.051 0.000 1.302 114 A HN 1.093 nan 8.150 nan 0.000 0.409 115 I N 1.293 121.845 120.570 -0.030 0.000 2.436 115 I HA 0.395 4.561 4.170 -0.007 0.000 0.289 115 I C -1.048 175.003 176.117 -0.111 0.000 1.010 115 I CA -0.348 60.914 61.300 -0.063 0.000 1.098 115 I CB 1.592 39.565 38.000 -0.046 0.000 1.266 115 I HN 0.435 nan 8.210 nan 0.000 0.434 116 L N 5.151 126.269 121.223 -0.175 0.000 2.341 116 L HA 0.401 4.737 4.340 -0.007 0.000 0.278 116 L C -0.705 176.010 176.870 -0.258 0.000 1.005 116 L CA -0.818 53.863 54.840 -0.265 0.000 0.818 116 L CB 2.071 43.857 42.059 -0.455 0.000 1.259 116 L HN 0.479 nan 8.230 nan 0.000 0.418 117 D N 5.272 125.537 120.400 -0.226 0.000 2.416 117 D HA 0.331 4.967 4.640 -0.007 0.000 0.240 117 D C -0.427 175.724 176.300 -0.249 0.000 1.250 117 D CA 0.390 54.277 54.000 -0.188 0.000 0.967 117 D CB 0.596 41.322 40.800 -0.122 0.000 1.059 117 D HN 0.213 nan 8.370 nan 0.000 0.512 118 L N 4.289 125.349 121.223 -0.272 0.000 2.362 118 L HA 0.366 4.702 4.340 -0.007 0.000 0.275 118 L C -2.176 174.610 176.870 -0.140 0.000 0.998 118 L CA -2.058 52.578 54.840 -0.341 0.000 0.820 118 L CB 2.530 44.233 42.059 -0.594 0.000 1.270 118 L HN 0.008 nan 8.230 nan 0.000 0.415 119 P HA -0.045 nan 4.420 nan 0.000 0.268 119 P C -0.397 176.970 177.300 0.110 0.000 1.208 119 P CA -0.185 62.950 63.100 0.058 0.000 0.777 119 P CB 0.556 32.313 31.700 0.095 0.000 0.875 120 E N 1.059 121.269 120.200 0.018 0.000 2.537 120 E HA 0.163 4.509 4.350 -0.007 0.000 0.269 120 E C 0.576 177.117 176.600 -0.099 0.000 1.038 120 E CA 0.784 57.159 56.400 -0.042 0.000 0.977 120 E CB -0.287 29.393 29.700 -0.034 0.000 0.973 120 E HN 0.772 nan 8.360 nan 0.000 0.456 121 G N 2.427 111.052 108.800 -0.292 0.000 2.466 121 G HA2 -0.173 3.783 3.960 -0.007 0.000 0.316 121 G HA3 -0.173 3.783 3.960 -0.007 0.000 0.316 121 G C -1.169 173.444 174.900 -0.479 0.000 1.270 121 G CA -0.219 44.656 45.100 -0.375 0.000 0.982 121 G HN 0.623 nan 8.290 nan 0.000 0.506 122 E N 0.506 120.489 120.200 -0.362 0.000 2.179 122 E HA 0.585 4.931 4.350 -0.007 0.000 0.275 122 E C -0.775 175.604 176.600 -0.368 0.000 0.945 122 E CA -0.703 55.589 56.400 -0.180 0.000 0.792 122 E CB 1.340 31.063 29.700 0.039 0.000 1.125 122 E HN 0.499 nan 8.360 nan 0.000 0.397 123 H N 1.521 120.664 119.070 0.121 0.000 2.806 123 H HA 0.240 4.793 4.556 -0.004 0.000 0.367 123 H C -0.629 174.855 175.328 0.261 0.000 1.136 123 H CA -0.665 55.486 56.048 0.171 0.000 1.178 123 H CB 1.783 31.666 29.762 0.202 0.000 1.718 123 H HN 0.393 nan 8.280 nan 0.000 0.540 124 Q N 1.864 121.866 119.800 0.337 0.000 2.230 124 Q HA 0.394 4.730 4.340 -0.007 0.000 0.253 124 Q C -1.010 175.189 176.000 0.332 0.000 0.919 124 Q CA -0.716 55.289 55.803 0.336 0.000 0.908 124 Q CB 2.131 31.073 28.738 0.341 0.000 1.245 124 Q HN 0.597 nan 8.270 nan 0.000 0.437 125 Y N -1.436 118.992 120.300 0.213 0.000 2.689 125 Y HA 0.747 5.294 4.550 -0.004 0.000 0.333 125 Y C -1.501 174.571 175.900 0.287 0.000 1.208 125 Y CA -1.233 56.911 58.100 0.073 0.000 1.055 125 Y CB 1.800 40.298 38.460 0.063 0.000 1.304 125 Y HN 0.477 nan 8.280 nan 0.000 0.455 126 K N 0.942 121.534 120.400 0.320 0.000 2.575 126 K HA 0.608 4.924 4.320 -0.007 0.000 0.279 126 K C -2.283 174.520 176.600 0.338 0.000 0.969 126 K CA -0.702 55.821 56.287 0.394 0.000 0.868 126 K CB 2.078 34.958 32.500 0.633 0.000 1.457 126 K HN 0.632 nan 8.250 nan 0.000 0.426 127 F N 1.627 121.852 119.950 0.457 0.000 2.450 127 F HA 0.458 4.980 4.527 -0.007 0.000 0.332 127 F C -0.266 175.496 175.800 -0.065 0.000 1.093 127 F CA -0.723 57.361 58.000 0.139 0.000 1.003 127 F CB 1.023 39.840 39.000 -0.305 0.000 1.151 127 F HN 0.291 nan 8.300 nan 0.000 0.474 128 F N 3.693 123.428 119.950 -0.359 0.000 2.313 128 F HA 0.596 5.118 4.527 -0.008 0.000 0.369 128 F C -0.896 174.673 175.800 -0.385 0.000 1.109 128 F CA -1.046 56.501 58.000 -0.755 0.000 1.132 128 F CB 0.449 38.732 39.000 -1.196 0.000 1.291 128 F HN 0.079 nan 8.300 nan 0.000 0.496 129 V N 5.503 124.997 119.914 -0.700 0.000 2.378 129 V HA 0.243 4.359 4.120 -0.007 0.000 0.288 129 V C -0.483 175.261 176.094 -0.585 0.000 1.016 129 V CA -1.071 60.840 62.300 -0.647 0.000 0.840 129 V CB 1.283 32.688 31.823 -0.695 0.000 0.994 129 V HN 0.678 nan 8.190 nan 0.000 0.431 130 D N 4.310 124.423 120.400 -0.479 0.000 2.701 130 D HA -0.209 4.426 4.640 -0.007 0.000 0.235 130 D C 1.302 177.322 176.300 -0.466 0.000 1.155 130 D CA 1.661 55.449 54.000 -0.354 0.000 0.649 130 D CB -1.027 39.643 40.800 -0.217 0.000 1.050 130 D HN 1.466 nan 8.370 nan 0.000 0.425 131 G N -0.768 107.498 108.800 -0.891 0.000 2.157 131 G HA2 -0.291 3.664 3.960 -0.007 0.000 0.248 131 G HA3 -0.291 3.664 3.960 -0.007 0.000 0.248 131 G C -0.014 174.340 174.900 -0.911 0.000 0.979 131 G CA 0.192 44.710 45.100 -0.971 0.000 0.650 131 G HN 0.429 nan 8.290 nan 0.000 0.529 132 Q N -1.134 118.087 119.800 -0.966 0.000 2.323 132 Q HA 0.428 4.764 4.340 -0.007 0.000 0.271 132 Q C -0.845 174.974 176.000 -0.302 0.000 1.048 132 Q CA -0.814 54.765 55.803 -0.372 0.000 0.792 132 Q CB 1.512 30.138 28.738 -0.186 0.000 1.280 132 Q HN 0.337 nan 8.270 nan 0.000 0.441 133 W N 2.205 123.606 121.300 0.168 0.000 2.446 133 W HA 0.376 5.030 4.660 -0.010 0.000 0.316 133 W C 0.187 176.791 176.519 0.141 0.000 1.376 133 W CA -0.080 57.401 57.345 0.227 0.000 1.300 133 W CB 0.643 30.230 29.460 0.212 0.000 1.351 133 W HN 0.237 nan 8.180 nan 0.000 0.530 134 V N 5.372 125.512 119.914 0.377 0.000 3.049 134 V HA 0.418 4.534 4.120 -0.007 0.000 0.309 134 V C -0.280 176.086 176.094 0.452 0.000 1.148 134 V CA -0.967 61.510 62.300 0.295 0.000 0.990 134 V CB 1.743 33.640 31.823 0.123 0.000 1.039 134 V HN 0.600 nan 8.190 nan 0.000 0.430 135 H N 2.161 121.466 119.070 0.392 0.000 2.544 135 H HA 0.516 5.068 4.556 -0.008 0.000 0.342 135 H C -1.094 174.552 175.328 0.530 0.000 1.185 135 H CA -0.758 55.560 56.048 0.450 0.000 1.264 135 H CB 1.800 31.713 29.762 0.253 0.000 1.607 135 H HN 0.605 nan 8.280 nan 0.000 0.550 136 D N 2.344 123.115 120.400 0.619 0.000 2.325 136 D HA 0.097 4.733 4.640 -0.007 0.000 0.251 136 D C -1.527 174.922 176.300 0.248 0.000 1.196 136 D CA -2.497 51.702 54.000 0.333 0.000 0.866 136 D CB 1.345 42.394 40.800 0.416 0.000 1.101 136 D HN 0.368 nan 8.370 nan 0.000 0.476 137 P HA -0.079 nan 4.420 nan 0.000 0.237 137 P C 0.800 178.154 177.300 0.090 0.000 1.178 137 P CA 0.484 63.649 63.100 0.108 0.000 0.766 137 P CB 0.200 31.891 31.700 -0.014 0.000 0.876 138 S N -2.515 113.214 115.700 0.049 0.000 2.548 138 S HA 0.104 4.569 4.470 -0.007 0.000 0.215 138 S C 0.748 175.409 174.600 0.103 0.000 0.976 138 S CA -0.208 58.020 58.200 0.047 0.000 0.908 138 S CB -0.233 62.962 63.200 -0.009 0.000 0.781 138 S HN -0.052 nan 8.310 nan 0.000 0.519 139 E N 2.040 122.338 120.200 0.164 0.000 2.235 139 E HA 0.537 4.883 4.350 -0.007 0.000 0.265 139 E C -2.874 173.827 176.600 0.170 0.000 0.940 139 E CA -2.504 54.015 56.400 0.199 0.000 0.819 139 E CB 0.791 30.676 29.700 0.308 0.000 1.206 139 E HN 0.141 nan 8.360 nan 0.000 0.409 140 P HA 0.053 nan 4.420 nan 0.000 0.270 140 P C -0.590 176.759 177.300 0.082 0.000 1.223 140 P CA -0.200 62.966 63.100 0.110 0.000 0.785 140 P CB 0.521 32.288 31.700 0.112 0.000 0.923 141 V N -0.903 119.032 119.914 0.035 0.000 3.102 141 V HA 0.839 4.955 4.120 -0.007 0.000 0.312 141 V C -0.654 175.432 176.094 -0.014 0.000 1.135 141 V CA -0.927 61.359 62.300 -0.025 0.000 1.022 141 V CB 2.150 33.892 31.823 -0.135 0.000 1.056 141 V HN 0.368 nan 8.190 nan 0.000 0.436 142 V N 0.184 120.083 119.914 -0.025 0.000 3.147 142 V HA 0.638 4.754 4.120 -0.007 0.000 0.306 142 V C -0.300 175.778 176.094 -0.026 0.000 1.209 142 V CA -0.120 62.177 62.300 -0.006 0.000 1.023 142 V CB 3.035 34.877 31.823 0.031 0.000 1.059 142 V HN 1.158 nan 8.190 nan 0.000 0.435 143 T N 3.145 117.685 114.554 -0.022 0.000 2.744 143 T HA 0.407 4.752 4.350 -0.007 0.000 0.291 143 T C 0.206 174.890 174.700 -0.027 0.000 0.957 143 T CA 0.058 62.137 62.100 -0.035 0.000 1.002 143 T CB 0.991 69.839 68.868 -0.033 0.000 0.919 143 T HN 0.988 nan 8.240 nan 0.000 0.468 144 S N 3.539 119.211 115.700 -0.047 0.000 2.606 144 S HA 0.080 4.546 4.470 -0.007 0.000 0.257 144 S C 1.408 175.977 174.600 -0.051 0.000 1.327 144 S CA -0.556 57.616 58.200 -0.046 0.000 0.984 144 S CB 0.572 63.713 63.200 -0.099 0.000 0.941 144 S HN 0.596 nan 8.310 nan 0.000 0.576 145 Q N -0.454 119.319 119.800 -0.044 0.000 2.170 145 Q HA -0.035 4.301 4.340 -0.007 0.000 0.203 145 Q C 1.729 177.688 176.000 -0.068 0.000 0.976 145 Q CA 1.033 56.810 55.803 -0.044 0.000 0.858 145 Q CB -0.594 28.125 28.738 -0.033 0.000 0.907 145 Q HN 0.670 nan 8.270 nan 0.000 0.433 146 L N -0.758 120.402 121.223 -0.104 0.000 2.552 146 L HA 0.031 4.367 4.340 -0.007 0.000 0.227 146 L C 1.466 178.269 176.870 -0.113 0.000 1.146 146 L CA 1.386 56.149 54.840 -0.127 0.000 0.858 146 L CB -0.472 41.468 42.059 -0.198 0.000 0.969 146 L HN 0.379 nan 8.230 nan 0.000 0.451 147 G N -1.263 107.481 108.800 -0.094 0.000 2.176 147 G HA2 -0.304 3.652 3.960 -0.007 0.000 0.253 147 G HA3 -0.304 3.652 3.960 -0.007 0.000 0.253 147 G C 0.597 175.444 174.900 -0.088 0.000 0.979 147 G CA 0.521 45.575 45.100 -0.077 0.000 0.641 147 G HN 0.490 nan 8.290 nan 0.000 0.530 148 T N -0.760 113.718 114.554 -0.127 0.000 2.868 148 T HA 0.657 5.003 4.350 -0.007 0.000 0.292 148 T C 0.506 175.146 174.700 -0.101 0.000 1.028 148 T CA -0.695 61.323 62.100 -0.136 0.000 1.059 148 T CB 1.722 70.446 68.868 -0.239 0.000 0.991 148 T HN 0.341 nan 8.240 nan 0.000 0.531 149 I N 3.223 123.746 120.570 -0.078 0.000 2.297 149 I HA 0.349 4.515 4.170 -0.007 0.000 0.291 149 I C -0.038 176.037 176.117 -0.070 0.000 1.033 149 I CA -0.484 60.755 61.300 -0.101 0.000 1.253 149 I CB 0.337 38.238 38.000 -0.164 0.000 1.396 149 I HN 0.654 nan 8.210 nan 0.000 0.476 150 N N 5.298 123.966 118.700 -0.052 0.000 2.335 150 N HA 0.372 5.108 4.740 -0.007 0.000 0.304 150 N C -0.311 175.173 175.510 -0.042 0.000 1.135 150 N CA -0.663 52.404 53.050 0.028 0.000 0.817 150 N CB 1.568 40.131 38.487 0.127 0.000 1.294 150 N HN 0.396 nan 8.380 nan 0.000 0.497 151 N N 0.618 119.224 118.700 -0.158 0.000 2.503 151 N HA 0.215 4.950 4.740 -0.007 0.000 0.267 151 N C -0.651 174.749 175.510 -0.183 0.000 1.214 151 N CA -0.152 52.713 53.050 -0.309 0.000 0.959 151 N CB 1.088 39.078 38.487 -0.828 0.000 1.142 151 N HN 0.379 nan 8.380 nan 0.000 0.455 152 L N 2.233 123.494 121.223 0.064 0.000 2.341 152 L HA 0.582 4.918 4.340 -0.007 0.000 0.278 152 L C -0.798 176.312 176.870 0.401 0.000 1.005 152 L CA -0.475 54.508 54.840 0.238 0.000 0.818 152 L CB 1.289 43.448 42.059 0.167 0.000 1.259 152 L HN 0.471 nan 8.230 nan 0.000 0.418 153 I N 3.504 124.368 120.570 0.491 0.000 2.433 153 I HA 0.365 4.531 4.170 -0.007 0.000 0.292 153 I C -1.153 175.134 176.117 0.282 0.000 1.001 153 I CA -0.703 60.819 61.300 0.369 0.000 1.119 153 I CB 1.329 39.477 38.000 0.248 0.000 1.289 153 I HN 0.789 nan 8.210 nan 0.000 0.438 154 H N 6.091 125.254 119.070 0.155 0.000 2.552 154 H HA 0.483 5.035 4.556 -0.005 0.000 0.311 154 H C -1.278 174.112 175.328 0.103 0.000 1.071 154 H CA -0.378 55.738 56.048 0.113 0.000 1.307 154 H CB 1.263 31.073 29.762 0.080 0.000 1.416 154 H HN 0.305 nan 8.280 nan 0.000 0.464 155 V N 6.647 126.405 119.914 -0.260 0.000 2.406 155 V HA 0.157 4.273 4.120 -0.007 0.000 0.272 155 V C 0.151 176.131 176.094 -0.190 0.000 1.043 155 V CA -0.751 61.470 62.300 -0.131 0.000 0.915 155 V CB 0.845 32.643 31.823 -0.041 0.000 0.988 155 V HN 0.797 nan 8.190 nan 0.000 0.466 156 K N 4.187 124.614 120.400 0.045 0.000 2.295 156 K HA 0.247 4.563 4.320 -0.007 0.000 0.270 156 K C 0.301 176.934 176.600 0.055 0.000 1.011 156 K CA -0.515 55.848 56.287 0.127 0.000 0.953 156 K CB 0.831 33.413 32.500 0.137 0.000 0.956 156 K HN 0.758 nan 8.250 nan 0.000 0.477 157 K N 0.093 120.540 120.400 0.078 0.000 2.382 157 K HA 0.037 4.353 4.320 -0.007 0.000 0.275 157 K C 0.264 176.890 176.600 0.044 0.000 1.009 157 K CA -0.106 56.209 56.287 0.046 0.000 0.970 157 K CB 0.861 33.396 32.500 0.058 0.000 0.934 157 K HN 0.563 nan 8.250 nan 0.000 0.479 158 S N 0.646 116.355 115.700 0.015 0.000 2.554 158 S HA 0.035 4.501 4.470 -0.007 0.000 0.226 158 S C -0.668 173.932 174.600 0.001 0.000 0.980 158 S CA -0.639 57.569 58.200 0.012 0.000 0.939 158 S CB -0.277 62.917 63.200 -0.010 0.000 0.832 158 S HN 0.683 nan 8.310 nan 0.000 0.486 159 D N 2.313 122.705 120.400 -0.014 0.000 2.662 159 D HA 0.083 4.718 4.640 -0.007 0.000 0.237 159 D C 0.116 176.467 176.300 0.086 0.000 1.154 159 D CA 0.755 54.697 54.000 -0.096 0.000 0.861 159 D CB -0.574 40.179 40.800 -0.079 0.000 1.146 159 D HN 0.271 nan 8.370 nan 0.000 0.518 160 F N 0.028 120.027 119.950 0.083 0.000 2.794 160 F HA -0.269 4.255 4.527 -0.004 0.000 0.335 160 F C 1.565 177.434 175.800 0.115 0.000 0.653 160 F CA 0.563 58.667 58.000 0.173 0.000 1.266 160 F CB -1.778 37.360 39.000 0.230 0.000 1.666 160 F HN 0.460 nan 8.300 nan 0.000 0.314 161 E N 0.525 120.819 120.200 0.156 0.000 2.409 161 E HA -0.106 4.239 4.350 -0.007 0.000 0.198 161 E C 2.093 178.686 176.600 -0.012 0.000 1.024 161 E CA 1.179 57.627 56.400 0.079 0.000 0.861 161 E CB -0.054 29.669 29.700 0.039 0.000 0.788 161 E HN 0.563 nan 8.360 nan 0.000 0.521 162 V N -1.170 118.653 119.914 -0.151 0.000 2.594 162 V HA -0.157 3.959 4.120 -0.007 0.000 0.253 162 V C 1.206 177.115 176.094 -0.309 0.000 1.069 162 V CA 1.068 63.178 62.300 -0.316 0.000 1.082 162 V CB -0.813 30.663 31.823 -0.578 0.000 0.680 162 V HN -0.042 nan 8.190 nan 0.000 0.469 163 F N 0.000 119.999 119.950 0.082 0.000 2.286 163 F HA 0.000 4.525 4.527 -0.004 0.000 0.279 163 F CA 0.000 58.037 58.000 0.062 0.000 1.383 163 F CB 0.000 39.042 39.000 0.070 0.000 1.145 163 F HN 0.000 nan 8.300 nan 0.000 0.574