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 3lnw_1_C DATA FIRST_RESID 1 DATA SEQUENCE MKEVTIEIKN KTGLHARPAA LFVQTASKFS SQIWVEKDNK KVNAKSIMGI DATA SEQUENCE MSLGVSQGNV VKLSAEGDDE EEAIKALVDL IESKFG 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.327 176.300 0.045 0.000 1.140 1 M CA 0.000 55.339 55.300 0.064 0.000 0.988 1 M CB 0.000 32.635 32.600 0.059 0.000 1.302 2 K N 3.881 124.313 120.400 0.053 0.000 2.345 2 K HA 0.663 5.234 4.320 0.419 0.000 0.255 2 K C -1.173 175.455 176.600 0.047 0.000 0.934 2 K CA -0.160 56.145 56.287 0.029 0.000 0.801 2 K CB 1.386 33.885 32.500 -0.001 0.000 1.137 2 K HN 0.656 nan 8.250 nan 0.000 0.424 3 E N 2.117 122.338 120.200 0.034 0.000 2.288 3 E HA 0.673 5.274 4.350 0.419 0.000 0.268 3 E C -1.252 175.365 176.600 0.029 0.000 0.885 3 E CA -1.173 55.253 56.400 0.044 0.000 0.767 3 E CB 2.058 31.781 29.700 0.038 0.000 1.220 3 E HN 0.165 nan 8.360 nan 0.000 0.427 4 V N 1.840 121.776 119.914 0.037 0.000 2.808 4 V HA 0.326 4.697 4.120 0.419 0.000 0.308 4 V C -0.631 175.484 176.094 0.036 0.000 1.099 4 V CA -0.751 61.566 62.300 0.028 0.000 0.920 4 V CB 2.393 34.228 31.823 0.021 0.000 1.014 4 V HN 0.869 nan 8.190 nan 0.000 0.425 5 T N 6.042 120.611 114.554 0.026 0.000 2.771 5 T HA 0.728 5.330 4.350 0.419 0.000 0.291 5 T C -0.429 174.286 174.700 0.025 0.000 0.954 5 T CA 0.071 62.187 62.100 0.027 0.000 1.045 5 T CB 0.790 69.669 68.868 0.018 0.000 0.917 5 T HN 0.538 nan 8.240 nan 0.000 0.484 6 I N 1.797 122.386 120.570 0.031 0.000 3.006 6 I HA 0.444 4.865 4.170 0.419 0.000 0.306 6 I C -1.037 175.097 176.117 0.028 0.000 1.250 6 I CA -0.906 60.411 61.300 0.028 0.000 0.996 6 I CB 2.444 40.465 38.000 0.034 0.000 1.261 6 I HN 0.565 nan 8.210 nan 0.000 0.442 7 E N 6.335 126.549 120.200 0.024 0.000 2.191 7 E HA 0.383 4.985 4.350 0.419 0.000 0.278 7 E C -1.334 175.287 176.600 0.035 0.000 0.972 7 E CA -0.747 55.669 56.400 0.026 0.000 0.804 7 E CB 1.253 30.966 29.700 0.021 0.000 1.110 7 E HN 0.395 nan 8.360 nan 0.000 0.394 8 I N 4.776 125.372 120.570 0.044 0.000 2.371 8 I HA 0.127 4.549 4.170 0.419 0.000 0.290 8 I C 0.771 176.932 176.117 0.073 0.000 1.028 8 I CA -0.021 61.324 61.300 0.074 0.000 1.345 8 I CB 0.964 39.008 38.000 0.074 0.000 1.407 8 I HN 0.669 nan 8.210 nan 0.000 0.501 9 K N 4.006 124.458 120.400 0.087 0.000 2.402 9 K HA 0.108 4.679 4.320 0.419 0.000 0.203 9 K C 0.396 177.050 176.600 0.089 0.000 1.077 9 K CA -0.183 56.145 56.287 0.070 0.000 1.051 9 K CB 0.495 33.023 32.500 0.047 0.000 0.907 9 K HN 0.658 nan 8.250 nan 0.000 0.554 10 N N 1.890 120.676 118.700 0.143 0.000 2.503 10 N HA 0.026 5.017 4.740 0.419 0.000 0.267 10 N C 0.571 176.136 175.510 0.091 0.000 1.214 10 N CA -0.060 53.080 53.050 0.150 0.000 0.959 10 N CB 1.315 39.966 38.487 0.274 0.000 1.142 10 N HN -0.189 nan 8.380 nan 0.000 0.455 11 K N 0.116 120.556 120.400 0.066 0.000 2.015 11 K HA -0.196 4.375 4.320 0.419 0.000 0.220 11 K C 1.648 178.266 176.600 0.030 0.000 1.055 11 K CA 2.784 59.093 56.287 0.037 0.000 0.951 11 K CB -0.662 31.853 32.500 0.025 0.000 0.725 11 K HN 0.864 nan 8.250 nan 0.000 0.449 12 T N -1.678 112.891 114.554 0.025 0.000 3.148 12 T HA 0.223 4.824 4.350 0.419 0.000 0.253 12 T C 1.132 175.900 174.700 0.114 0.000 1.134 12 T CA 0.409 62.526 62.100 0.030 0.000 1.051 12 T CB -0.058 68.818 68.868 0.013 0.000 0.959 12 T HN 0.494 nan 8.240 nan 0.000 0.525 13 G N 2.355 111.203 108.800 0.080 0.000 2.574 13 G HA2 -0.261 3.950 3.960 0.419 0.000 0.286 13 G HA3 -0.261 3.950 3.960 0.419 0.000 0.286 13 G C -0.046 174.820 174.900 -0.057 0.000 1.212 13 G CA 0.023 45.170 45.100 0.078 0.000 0.979 13 G HN 0.624 nan 8.290 nan 0.000 0.557 14 L N 1.987 123.100 121.223 -0.184 0.000 2.536 14 L HA 0.475 5.066 4.340 0.419 0.000 0.242 14 L C 0.272 176.756 176.870 -0.645 0.000 1.280 14 L CA -0.213 54.368 54.840 -0.432 0.000 1.221 14 L CB -0.529 41.230 42.059 -0.500 0.000 1.449 14 L HN 0.500 nan 8.230 nan 0.000 0.405 15 H N -0.332 118.631 119.070 -0.177 0.000 2.985 15 H HA 0.763 5.569 4.556 0.416 0.000 0.360 15 H C 0.432 175.680 175.328 -0.132 0.000 1.221 15 H CA 0.107 56.081 56.048 -0.123 0.000 1.121 15 H CB 1.586 31.297 29.762 -0.086 0.000 1.854 15 H HN 0.351 nan 8.280 nan 0.000 0.551 16 A N 0.622 123.468 122.820 0.045 0.000 5.823 16 A HA -0.331 4.241 4.320 0.419 0.000 0.273 16 A C 1.883 179.434 177.584 -0.056 0.000 2.094 16 A CA 1.436 53.468 52.037 -0.009 0.000 0.713 16 A CB -1.257 17.738 19.000 -0.009 0.000 1.132 16 A HN 0.943 nan 8.150 nan 0.000 0.363 17 R N 0.459 120.925 120.500 -0.057 0.000 2.083 17 R HA -0.110 4.482 4.340 0.419 0.000 0.237 17 R C -0.621 175.598 176.300 -0.134 0.000 1.137 17 R CA 2.116 58.180 56.100 -0.062 0.000 0.951 17 R CB -1.279 29.002 30.300 -0.031 0.000 0.851 17 R HN 0.579 nan 8.270 nan 0.000 0.434 18 P HA -0.159 nan 4.420 nan 0.000 0.216 18 P C 0.796 177.766 177.300 -0.550 0.000 1.150 18 P CA 2.119 64.783 63.100 -0.727 0.000 0.843 18 P CB -0.115 30.997 31.700 -0.981 0.000 0.787 19 A N -0.303 122.331 122.820 -0.311 0.000 1.933 19 A HA -0.092 4.480 4.320 0.419 0.000 0.218 19 A C 2.308 179.883 177.584 -0.015 0.000 1.175 19 A CA 2.062 53.996 52.037 -0.172 0.000 0.628 19 A CB -1.505 17.395 19.000 -0.167 0.000 0.814 19 A HN 0.210 nan 8.150 nan 0.000 0.444 20 A N -0.164 122.642 122.820 -0.024 0.000 1.897 20 A HA 0.036 4.607 4.320 0.419 0.000 0.215 20 A C 2.140 179.761 177.584 0.063 0.000 1.181 20 A CA 1.318 53.368 52.037 0.022 0.000 0.620 20 A CB -0.616 18.387 19.000 0.005 0.000 0.821 20 A HN 0.457 nan 8.150 nan 0.000 0.443 21 L N -1.984 119.280 121.223 0.069 0.000 2.042 21 L HA -0.203 4.388 4.340 0.419 0.000 0.210 21 L C 2.505 179.506 176.870 0.218 0.000 1.076 21 L CA 1.849 56.777 54.840 0.146 0.000 0.749 21 L CB -0.645 41.553 42.059 0.233 0.000 0.893 21 L HN 0.497 nan 8.230 nan 0.000 0.432 22 F N 0.250 120.278 119.950 0.130 0.000 2.102 22 F HA -0.200 4.555 4.527 0.380 0.000 0.298 22 F C 2.297 178.151 175.800 0.090 0.000 1.105 22 F CA 1.539 59.649 58.000 0.183 0.000 1.239 22 F CB -0.145 38.952 39.000 0.161 0.000 0.991 22 F HN -0.270 nan 8.300 nan 0.000 0.474 23 V N 0.246 120.292 119.914 0.221 0.000 2.343 23 V HA -0.277 4.094 4.120 0.419 0.000 0.247 23 V C 2.332 178.427 176.094 0.002 0.000 1.051 23 V CA 1.842 64.202 62.300 0.101 0.000 1.036 23 V CB -0.691 31.194 31.823 0.102 0.000 0.654 23 V HN 0.349 nan 8.190 nan 0.000 0.451 24 Q N -0.459 119.349 119.800 0.013 0.000 2.230 24 Q HA -0.101 4.490 4.340 0.419 0.000 0.202 24 Q C 2.296 178.271 176.000 -0.042 0.000 0.963 24 Q CA 1.627 57.421 55.803 -0.014 0.000 0.866 24 Q CB -0.599 28.139 28.738 -0.000 0.000 0.931 24 Q HN 0.620 nan 8.270 nan 0.000 0.452 25 T N 0.837 115.366 114.554 -0.041 0.000 2.896 25 T HA 0.029 4.631 4.350 0.419 0.000 0.263 25 T C 1.804 176.510 174.700 0.010 0.000 1.050 25 T CA 1.051 63.131 62.100 -0.033 0.000 1.140 25 T CB -0.011 68.846 68.868 -0.019 0.000 0.877 25 T HN 0.358 nan 8.240 nan 0.000 0.457 26 A N 1.301 124.067 122.820 -0.091 0.000 1.929 26 A HA 0.006 4.578 4.320 0.419 0.000 0.216 26 A C 2.471 180.071 177.584 0.025 0.000 1.176 26 A CA 1.363 53.379 52.037 -0.035 0.000 0.628 26 A CB -0.601 18.271 19.000 -0.213 0.000 0.816 26 A HN 0.418 nan 8.150 nan 0.000 0.444 27 S N -0.282 115.393 115.700 -0.042 0.000 2.474 27 S HA -0.082 4.639 4.470 0.419 0.000 0.235 27 S C 1.715 176.255 174.600 -0.100 0.000 0.997 27 S CA 1.143 59.310 58.200 -0.056 0.000 0.949 27 S CB -0.136 63.032 63.200 -0.054 0.000 0.766 27 S HN 0.592 nan 8.310 nan 0.000 0.517 28 K N -0.065 120.227 120.400 -0.180 0.000 2.283 28 K HA 0.037 4.609 4.320 0.419 0.000 0.202 28 K C -0.438 175.834 176.600 -0.546 0.000 1.048 28 K CA 0.709 56.743 56.287 -0.421 0.000 0.948 28 K CB 0.072 32.177 32.500 -0.659 0.000 0.742 28 K HN 0.287 nan 8.250 nan 0.000 0.458 29 F N -0.806 119.091 119.950 -0.088 0.000 2.470 29 F HA 0.083 4.855 4.527 0.409 0.000 0.329 29 F C 1.533 177.280 175.800 -0.087 0.000 1.072 29 F CA -0.801 57.149 58.000 -0.084 0.000 0.989 29 F CB 1.648 40.591 39.000 -0.095 0.000 1.193 29 F HN -0.152 nan 8.300 nan 0.000 0.481 30 S N -0.672 115.095 115.700 0.113 0.000 2.436 30 S HA -0.017 4.704 4.470 0.419 0.000 0.228 30 S C 0.787 175.391 174.600 0.008 0.000 1.014 30 S CA 0.106 58.327 58.200 0.034 0.000 0.950 30 S CB -0.440 62.775 63.200 0.026 0.000 0.784 30 S HN 0.449 nan 8.310 nan 0.000 0.504 31 S N 2.433 118.143 115.700 0.016 0.000 2.569 31 S HA 0.157 4.879 4.470 0.419 0.000 0.274 31 S C 0.085 174.586 174.600 -0.165 0.000 1.353 31 S CA -0.265 57.901 58.200 -0.057 0.000 1.023 31 S CB 0.226 63.383 63.200 -0.073 0.000 0.876 31 S HN 0.423 nan 8.310 nan 0.000 0.540 32 Q N 1.382 121.016 119.800 -0.277 0.000 2.267 32 Q HA 0.452 5.044 4.340 0.419 0.000 0.255 32 Q C -0.426 174.926 176.000 -1.079 0.000 0.923 32 Q CA 0.226 55.657 55.803 -0.620 0.000 0.925 32 Q CB 0.741 29.131 28.738 -0.580 0.000 1.195 32 Q HN 0.515 nan 8.270 nan 0.000 0.417 33 I N 1.914 121.896 120.570 -0.980 0.000 2.509 33 I HA 0.472 4.893 4.170 0.419 0.000 0.293 33 I C -0.406 175.303 176.117 -0.682 0.000 1.020 33 I CA -0.798 60.083 61.300 -0.699 0.000 1.088 33 I CB 1.736 39.549 38.000 -0.311 0.000 1.267 33 I HN 0.277 nan 8.210 nan 0.000 0.430 34 W N 4.491 125.819 121.300 0.048 0.000 2.799 34 W HA 0.693 5.606 4.660 0.422 0.000 0.349 34 W C -1.125 175.448 176.519 0.091 0.000 1.100 34 W CA -0.858 56.525 57.345 0.063 0.000 1.174 34 W CB 1.969 31.452 29.460 0.039 0.000 1.427 34 W HN 0.042 nan 8.180 nan 0.000 0.547 35 V N 1.007 121.111 119.914 0.317 0.000 2.531 35 V HA 0.272 4.644 4.120 0.419 0.000 0.301 35 V C -0.455 175.727 176.094 0.147 0.000 1.034 35 V CA -0.883 61.543 62.300 0.211 0.000 0.865 35 V CB 1.897 33.817 31.823 0.161 0.000 0.995 35 V HN 0.546 nan 8.190 nan 0.000 0.424 36 E N 4.200 124.464 120.200 0.107 0.000 2.187 36 E HA 0.635 5.236 4.350 0.419 0.000 0.268 36 E C -1.007 175.616 176.600 0.038 0.000 0.896 36 E CA -0.806 55.632 56.400 0.063 0.000 0.766 36 E CB 1.907 31.635 29.700 0.046 0.000 1.142 36 E HN 0.682 nan 8.360 nan 0.000 0.408 37 K N 4.762 125.176 120.400 0.024 0.000 2.482 37 K HA 0.244 4.815 4.320 0.419 0.000 0.251 37 K C -0.727 175.880 176.600 0.012 0.000 0.936 37 K CA -0.352 55.944 56.287 0.014 0.000 0.791 37 K CB 1.027 33.531 32.500 0.006 0.000 1.213 37 K HN 0.704 nan 8.250 nan 0.000 0.428 38 D N 2.332 122.738 120.400 0.010 0.000 4.230 38 D HA -0.287 4.604 4.640 0.419 0.000 0.138 38 D C 0.101 176.404 176.300 0.005 0.000 0.772 38 D CA 1.245 55.249 54.000 0.007 0.000 1.136 38 D CB -0.624 40.180 40.800 0.007 0.000 0.547 38 D HN 0.691 nan 8.370 nan 0.000 0.537 39 N N 0.864 119.567 118.700 0.005 0.000 2.170 39 N HA 0.103 5.095 4.740 0.419 0.000 0.222 39 N C -0.751 174.761 175.510 0.002 0.000 1.218 39 N CA 0.053 53.104 53.050 0.001 0.000 0.889 39 N CB 0.556 39.042 38.487 -0.001 0.000 1.083 39 N HN 0.161 nan 8.380 nan 0.000 0.520 40 K N 1.227 121.633 120.400 0.010 0.000 2.316 40 K HA 0.239 4.810 4.320 0.419 0.000 0.267 40 K C -0.601 176.016 176.600 0.029 0.000 1.025 40 K CA -0.493 55.804 56.287 0.017 0.000 0.896 40 K CB 0.721 33.232 32.500 0.019 0.000 1.124 40 K HN -0.194 nan 8.250 nan 0.000 0.451 41 K N 4.585 125.004 120.400 0.031 0.000 2.213 41 K HA 0.394 4.966 4.320 0.419 0.000 0.270 41 K C -0.803 175.864 176.600 0.110 0.000 1.002 41 K CA -0.789 55.535 56.287 0.062 0.000 0.868 41 K CB 0.960 33.465 32.500 0.009 0.000 1.093 41 K HN 0.484 nan 8.250 nan 0.000 0.454 42 V N 0.640 120.651 119.914 0.161 0.000 3.074 42 V HA 0.479 4.850 4.120 0.419 0.000 0.314 42 V C -0.532 175.712 176.094 0.251 0.000 1.117 42 V CA -1.277 61.128 62.300 0.174 0.000 1.014 42 V CB 1.699 33.583 31.823 0.103 0.000 1.057 42 V HN 0.810 nan 8.190 nan 0.000 0.438 43 N N 1.204 120.017 118.700 0.187 0.000 2.470 43 N HA 0.307 5.298 4.740 0.419 0.000 0.268 43 N C 0.945 176.492 175.510 0.063 0.000 1.136 43 N CA 0.561 53.659 53.050 0.081 0.000 0.961 43 N CB 1.868 40.374 38.487 0.031 0.000 1.067 43 N HN 1.043 nan 8.380 nan 0.000 0.468 44 A N 4.219 127.053 122.820 0.023 0.000 2.168 44 A HA -0.038 4.533 4.320 0.419 0.000 0.215 44 A C 1.569 179.207 177.584 0.089 0.000 1.152 44 A CA 1.026 53.153 52.037 0.149 0.000 0.716 44 A CB 0.014 19.084 19.000 0.117 0.000 0.794 44 A HN 0.757 nan 8.150 nan 0.000 0.465 45 K N -0.323 120.073 120.400 -0.006 0.000 2.374 45 K HA 0.121 4.692 4.320 0.419 0.000 0.196 45 K C 0.355 176.965 176.600 0.017 0.000 1.023 45 K CA 0.191 56.472 56.287 -0.011 0.000 1.103 45 K CB 0.372 32.838 32.500 -0.056 0.000 0.848 45 K HN 0.255 nan 8.250 nan 0.000 0.528 46 S N 1.211 116.931 115.700 0.035 0.000 2.422 46 S HA 0.163 4.884 4.470 0.419 0.000 0.308 46 S C 0.853 175.479 174.600 0.043 0.000 1.097 46 S CA -0.599 57.621 58.200 0.034 0.000 1.099 46 S CB 0.650 63.871 63.200 0.034 0.000 0.976 46 S HN 0.174 nan 8.310 nan 0.000 0.471 47 I N 6.356 126.944 120.570 0.031 0.000 2.315 47 I HA -0.078 4.343 4.170 0.419 0.000 0.248 47 I C 1.951 178.073 176.117 0.009 0.000 1.117 47 I CA 1.720 63.033 61.300 0.021 0.000 1.404 47 I CB -0.255 37.754 38.000 0.015 0.000 1.071 47 I HN 0.801 nan 8.210 nan 0.000 0.419 48 M N -0.311 119.298 119.600 0.015 0.000 2.159 48 M HA -0.099 4.633 4.480 0.419 0.000 0.263 48 M C 2.202 178.511 176.300 0.015 0.000 1.063 48 M CA 1.695 57.003 55.300 0.014 0.000 1.110 48 M CB -0.947 31.664 32.600 0.018 0.000 1.374 48 M HN 0.433 nan 8.290 nan 0.000 0.411 49 G N 0.629 109.444 108.800 0.025 0.000 2.402 49 G HA2 -0.161 4.051 3.960 0.419 0.000 0.216 49 G HA3 -0.161 4.051 3.960 0.419 0.000 0.216 49 G C 1.370 176.278 174.900 0.014 0.000 1.162 49 G CA 0.420 45.540 45.100 0.034 0.000 0.777 49 G HN 0.260 nan 8.290 nan 0.000 0.539 50 I N 1.038 121.607 120.570 -0.002 0.000 2.252 50 I HA -0.079 4.342 4.170 0.419 0.000 0.245 50 I C 2.845 178.894 176.117 -0.113 0.000 1.102 50 I CA 0.891 62.152 61.300 -0.065 0.000 1.385 50 I CB -0.875 37.077 38.000 -0.081 0.000 1.064 50 I HN 0.155 nan 8.210 nan 0.000 0.414 51 M N 0.739 120.292 119.600 -0.078 0.000 2.117 51 M HA -0.160 4.572 4.480 0.419 0.000 0.262 51 M C 2.542 178.837 176.300 -0.007 0.000 1.065 51 M CA 1.962 57.228 55.300 -0.056 0.000 1.114 51 M CB -1.464 31.133 32.600 -0.004 0.000 1.361 51 M HN 0.401 nan 8.290 nan 0.000 0.408 52 S N 0.150 115.850 115.700 0.000 0.000 2.442 52 S HA -0.101 4.620 4.470 0.419 0.000 0.236 52 S C 1.840 176.448 174.600 0.012 0.000 1.007 52 S CA 0.674 58.883 58.200 0.015 0.000 0.965 52 S CB -0.553 62.657 63.200 0.018 0.000 0.773 52 S HN 0.323 nan 8.310 nan 0.000 0.504 53 L N 2.003 123.222 121.223 -0.007 0.000 2.240 53 L HA 0.330 4.921 4.340 0.419 0.000 0.211 53 L C 1.619 178.490 176.870 0.002 0.000 1.106 53 L CA 1.110 55.944 54.840 -0.009 0.000 0.793 53 L CB -1.351 40.688 42.059 -0.034 0.000 0.927 53 L HN 0.603 nan 8.230 nan 0.000 0.446 54 G N 0.347 109.158 108.800 0.018 0.000 2.359 54 G HA2 -0.214 3.997 3.960 0.419 0.000 0.298 54 G HA3 -0.214 3.997 3.960 0.419 0.000 0.298 54 G C 0.011 174.971 174.900 0.101 0.000 1.030 54 G CA 0.322 45.487 45.100 0.107 0.000 1.149 54 G HN 0.168 nan 8.290 nan 0.000 0.512 55 V N 1.038 120.969 119.914 0.028 0.000 2.389 55 V HA 0.520 4.892 4.120 0.419 0.000 0.264 55 V C 0.831 177.007 176.094 0.137 0.000 1.049 55 V CA 0.048 62.357 62.300 0.015 0.000 0.932 55 V CB 1.197 32.956 31.823 -0.107 0.000 1.011 55 V HN 0.539 nan 8.190 nan 0.000 0.475 56 S N 3.139 118.908 115.700 0.114 0.000 2.745 56 S HA 0.411 5.133 4.470 0.419 0.000 0.292 56 S C -0.130 174.508 174.600 0.063 0.000 1.133 56 S CA -0.652 57.610 58.200 0.104 0.000 0.998 56 S CB 1.246 64.475 63.200 0.048 0.000 1.087 56 S HN 0.823 nan 8.310 nan 0.000 0.551 57 Q N -0.084 119.747 119.800 0.052 0.000 2.286 57 Q HA 0.311 4.903 4.340 0.419 0.000 0.290 57 Q C 1.068 177.089 176.000 0.035 0.000 1.049 57 Q CA 1.118 56.949 55.803 0.046 0.000 0.923 57 Q CB -0.178 28.583 28.738 0.038 0.000 1.183 57 Q HN 1.042 nan 8.270 nan 0.000 0.383 58 G N 3.363 112.184 108.800 0.036 0.000 2.217 58 G HA2 -0.295 3.917 3.960 0.419 0.000 0.246 58 G HA3 -0.295 3.917 3.960 0.419 0.000 0.246 58 G C -0.095 174.819 174.900 0.024 0.000 0.990 58 G CA 0.144 45.260 45.100 0.027 0.000 0.627 58 G HN 0.751 nan 8.290 nan 0.000 0.522 59 N N 0.106 118.821 118.700 0.025 0.000 2.492 59 N HA 0.379 5.370 4.740 0.419 0.000 0.260 59 N C -0.115 175.406 175.510 0.018 0.000 1.215 59 N CA 0.065 53.127 53.050 0.020 0.000 0.923 59 N CB 1.347 39.846 38.487 0.019 0.000 1.092 59 N HN 0.086 nan 8.380 nan 0.000 0.448 60 V N 3.243 123.167 119.914 0.016 0.000 2.370 60 V HA 0.273 4.644 4.120 0.419 0.000 0.279 60 V C 0.449 176.552 176.094 0.016 0.000 1.029 60 V CA -0.541 61.769 62.300 0.017 0.000 0.870 60 V CB 0.918 32.750 31.823 0.015 0.000 0.984 60 V HN 0.402 nan 8.190 nan 0.000 0.451 61 V N 2.330 122.256 119.914 0.020 0.000 3.103 61 V HA 0.731 5.102 4.120 0.419 0.000 0.318 61 V C -0.481 175.638 176.094 0.041 0.000 1.114 61 V CA -1.140 61.175 62.300 0.025 0.000 1.020 61 V CB 2.012 33.844 31.823 0.015 0.000 1.085 61 V HN 0.790 nan 8.190 nan 0.000 0.446 62 K N 2.070 122.502 120.400 0.053 0.000 2.483 62 K HA 0.624 5.196 4.320 0.419 0.000 0.256 62 K C -1.336 175.325 176.600 0.101 0.000 0.961 62 K CA -0.641 55.683 56.287 0.063 0.000 0.873 62 K CB 1.189 33.717 32.500 0.046 0.000 1.107 62 K HN 0.825 nan 8.250 nan 0.000 0.432 63 L N 3.188 124.479 121.223 0.112 0.000 2.312 63 L HA 0.448 5.039 4.340 0.419 0.000 0.281 63 L C -0.033 176.923 176.870 0.143 0.000 1.070 63 L CA -0.603 54.327 54.840 0.151 0.000 0.805 63 L CB 1.520 43.665 42.059 0.144 0.000 1.174 63 L HN 0.726 nan 8.230 nan 0.000 0.434 64 S N 1.438 117.268 115.700 0.216 0.000 2.546 64 S HA 0.925 5.646 4.470 0.419 0.000 0.274 64 S C -0.887 173.913 174.600 0.334 0.000 1.121 64 S CA -0.720 57.633 58.200 0.255 0.000 0.887 64 S CB 2.356 65.714 63.200 0.264 0.000 1.094 64 S HN 0.822 nan 8.310 nan 0.000 0.474 65 A N 0.981 123.943 122.820 0.238 0.000 2.498 65 A HA 0.887 5.458 4.320 0.419 0.000 0.298 65 A C -1.032 176.680 177.584 0.213 0.000 1.075 65 A CA -0.642 51.465 52.037 0.116 0.000 0.714 65 A CB 1.829 20.787 19.000 -0.071 0.000 1.299 65 A HN 0.960 nan 8.150 nan 0.000 0.407 66 E N 0.551 120.852 120.200 0.168 0.000 2.287 66 E HA 0.567 5.169 4.350 0.419 0.000 0.274 66 E C -0.231 176.414 176.600 0.076 0.000 0.896 66 E CA 0.110 56.619 56.400 0.182 0.000 0.788 66 E CB 1.799 31.708 29.700 0.350 0.000 1.244 66 E HN 1.704 nan 8.360 nan 0.000 0.408 67 G N 2.860 111.688 108.800 0.046 0.000 2.345 67 G HA2 -0.050 4.162 3.960 0.419 0.000 0.285 67 G HA3 -0.050 4.162 3.960 0.419 0.000 0.285 67 G C -0.352 174.560 174.900 0.019 0.000 1.297 67 G CA -0.319 44.797 45.100 0.027 0.000 0.875 67 G HN 0.466 nan 8.290 nan 0.000 0.506 68 D N 0.276 120.689 120.400 0.022 0.000 2.224 68 D HA 0.025 4.916 4.640 0.419 0.000 0.205 68 D C 0.985 177.299 176.300 0.023 0.000 0.965 68 D CA 1.757 55.771 54.000 0.023 0.000 0.852 68 D CB 0.150 40.966 40.800 0.026 0.000 0.947 68 D HN 0.502 nan 8.370 nan 0.000 0.494 69 D N -0.195 120.222 120.400 0.028 0.000 2.772 69 D HA -0.025 4.867 4.640 0.419 0.000 0.272 69 D C 1.185 177.429 176.300 -0.092 0.000 1.314 69 D CA -0.145 53.869 54.000 0.023 0.000 0.835 69 D CB -0.472 40.426 40.800 0.163 0.000 1.080 69 D HN 0.288 nan 8.370 nan 0.000 0.482 70 E N 0.892 121.045 120.200 -0.078 0.000 2.110 70 E HA -0.237 4.365 4.350 0.419 0.000 0.193 70 E C 1.138 177.647 176.600 -0.153 0.000 0.988 70 E CA 0.860 57.193 56.400 -0.112 0.000 0.804 70 E CB -0.232 29.448 29.700 -0.033 0.000 0.745 70 E HN 0.346 nan 8.360 nan 0.000 0.458 71 E N 0.976 121.110 120.200 -0.109 0.000 2.047 71 E HA -0.179 4.423 4.350 0.419 0.000 0.191 71 E C 2.013 178.512 176.600 -0.168 0.000 0.987 71 E CA 1.468 57.805 56.400 -0.105 0.000 0.799 71 E CB 0.016 29.682 29.700 -0.057 0.000 0.752 71 E HN 0.327 nan 8.360 nan 0.000 0.449 72 E N 0.827 120.914 120.200 -0.187 0.000 2.153 72 E HA -0.149 4.452 4.350 0.419 0.000 0.194 72 E C 1.832 178.046 176.600 -0.642 0.000 0.988 72 E CA 1.091 57.357 56.400 -0.223 0.000 0.811 72 E CB -0.149 29.540 29.700 -0.019 0.000 0.746 72 E HN 0.262 nan 8.360 nan 0.000 0.466 73 A N 0.979 123.205 122.820 -0.990 0.000 1.873 73 A HA -0.138 4.433 4.320 0.419 0.000 0.215 73 A C 2.108 179.293 177.584 -0.666 0.000 1.186 73 A CA 0.984 52.132 52.037 -1.482 0.000 0.616 73 A CB -0.376 18.030 19.000 -0.991 0.000 0.823 73 A HN 0.118 nan 8.150 nan 0.000 0.442 74 I N 0.132 120.475 120.570 -0.377 0.000 2.226 74 I HA -0.211 4.210 4.170 0.419 0.000 0.245 74 I C 2.402 178.423 176.117 -0.159 0.000 1.100 74 I CA 1.896 63.077 61.300 -0.198 0.000 1.374 74 I CB -1.093 36.840 38.000 -0.113 0.000 1.057 74 I HN 0.461 nan 8.210 nan 0.000 0.413 75 K N 1.236 121.538 120.400 -0.163 0.000 2.032 75 K HA -0.200 4.371 4.320 0.419 0.000 0.209 75 K C 2.200 178.747 176.600 -0.088 0.000 1.048 75 K CA 1.799 58.025 56.287 -0.103 0.000 0.927 75 K CB -0.035 32.415 32.500 -0.082 0.000 0.712 75 K HN 0.240 nan 8.250 nan 0.000 0.441 76 A N 1.284 124.035 122.820 -0.115 0.000 1.908 76 A HA -0.147 4.424 4.320 0.419 0.000 0.218 76 A C 2.140 179.698 177.584 -0.045 0.000 1.181 76 A CA 1.480 53.508 52.037 -0.015 0.000 0.627 76 A CB -0.599 18.494 19.000 0.155 0.000 0.818 76 A HN 0.342 nan 8.150 nan 0.000 0.445 77 L N -0.793 120.369 121.223 -0.102 0.000 2.072 77 L HA -0.124 4.467 4.340 0.419 0.000 0.205 77 L C 2.525 179.369 176.870 -0.044 0.000 1.079 77 L CA 0.836 55.620 54.840 -0.093 0.000 0.752 77 L CB -0.563 41.418 42.059 -0.131 0.000 0.906 77 L HN 0.237 nan 8.230 nan 0.000 0.436 78 V N -0.030 119.857 119.914 -0.045 0.000 2.261 78 V HA -0.303 4.069 4.120 0.419 0.000 0.246 78 V C 2.131 178.185 176.094 -0.067 0.000 1.047 78 V CA 2.011 64.287 62.300 -0.039 0.000 1.015 78 V CB -0.520 31.283 31.823 -0.033 0.000 0.642 78 V HN 0.430 nan 8.190 nan 0.000 0.446 79 D N -0.217 120.145 120.400 -0.063 0.000 2.149 79 D HA -0.162 4.729 4.640 0.419 0.000 0.198 79 D C 1.919 178.153 176.300 -0.109 0.000 0.990 79 D CA 1.141 55.101 54.000 -0.065 0.000 0.839 79 D CB -0.313 40.464 40.800 -0.039 0.000 0.948 79 D HN 0.342 nan 8.370 nan 0.000 0.460 80 L N 0.604 121.743 121.223 -0.139 0.000 2.056 80 L HA -0.052 4.539 4.340 0.419 0.000 0.207 80 L C 2.119 178.663 176.870 -0.544 0.000 1.078 80 L CA 1.282 55.972 54.840 -0.249 0.000 0.749 80 L CB -0.351 41.605 42.059 -0.173 0.000 0.901 80 L HN -0.011 nan 8.230 nan 0.000 0.433 81 I N -0.747 119.547 120.570 -0.461 0.000 2.315 81 I HA -0.251 4.171 4.170 0.419 0.000 0.248 81 I C 2.239 178.192 176.117 -0.273 0.000 1.117 81 I CA 1.238 62.244 61.300 -0.490 0.000 1.404 81 I CB -0.319 37.588 38.000 -0.156 0.000 1.071 81 I HN 0.344 nan 8.210 nan 0.000 0.419 82 E N 0.438 120.539 120.200 -0.165 0.000 2.208 82 E HA -0.146 4.456 4.350 0.419 0.000 0.193 82 E C 1.966 178.517 176.600 -0.082 0.000 0.988 82 E CA 1.349 57.695 56.400 -0.091 0.000 0.828 82 E CB -0.015 29.650 29.700 -0.059 0.000 0.763 82 E HN 0.459 nan 8.360 nan 0.000 0.478 83 S N 0.493 116.125 115.700 -0.114 0.000 2.650 83 S HA 0.042 4.764 4.470 0.419 0.000 0.219 83 S C 0.528 175.096 174.600 -0.053 0.000 0.960 83 S CA -0.099 58.060 58.200 -0.069 0.000 0.925 83 S CB -0.188 62.976 63.200 -0.059 0.000 0.775 83 S HN 0.120 nan 8.310 nan 0.000 0.525 84 K N 0.247 120.590 120.400 -0.095 0.000 3.016 84 K HA -0.219 4.352 4.320 0.419 0.000 0.262 84 K C -0.658 176.054 176.600 0.186 0.000 1.043 84 K CA 0.705 57.007 56.287 0.025 0.000 0.761 84 K CB -2.382 30.169 32.500 0.084 0.000 1.230 84 K HN 0.512 nan 8.250 nan 0.000 0.485 85 F N -1.746 118.233 119.950 0.050 0.000 3.058 85 F HA -0.254 4.303 4.527 0.050 0.000 0.295 85 F C 1.009 176.832 175.800 0.039 0.000 0.875 85 F CA 1.516 59.548 58.000 0.053 0.000 1.150 85 F CB -1.996 37.041 39.000 0.060 0.000 1.175 85 F HN 0.632 nan 8.300 nan 0.000 0.599 86 G N 0.000 108.875 108.800 0.125 0.000 5.446 86 G HA2 0.000 4.211 3.960 0.419 0.000 0.244 86 G HA3 0.000 4.211 3.960 0.419 0.000 0.244 86 G CA 0.000 45.153 45.100 0.088 0.000 0.502 86 G HN 0.000 nan 8.290 nan 0.000 0.925