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 3foo_1_J DATA FIRST_RESID 1 DATA SEQUENCE ADLEDNMETL NDNLKVIEKA DNAAQVKDAL TKMRAAALDA QKATPPKLED DATA SEQUENCE KSPDSPEMCD FAAGFHILVG QIDDALHLAN EGKVKEAQAA AEQLKTTCNA DATA SEQUENCE CHQKYR 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.583 177.584 -0.001 0.000 1.274 1 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 1 A CB 0.000 18.997 19.000 -0.006 0.000 0.831 2 D N 1.287 121.690 120.400 0.006 0.000 2.414 2 D HA 0.318 4.958 4.640 -0.000 0.000 0.251 2 D C 1.253 177.568 176.300 0.024 0.000 1.252 2 D CA -0.456 53.551 54.000 0.013 0.000 0.999 2 D CB 0.379 41.187 40.800 0.013 0.000 1.093 2 D HN 0.358 nan 8.370 nan 0.000 0.515 3 L N -0.604 120.644 121.223 0.042 0.000 2.046 3 L HA -0.210 4.130 4.340 -0.000 0.000 0.208 3 L C 2.151 179.069 176.870 0.080 0.000 1.077 3 L CA 1.700 56.587 54.840 0.079 0.000 0.747 3 L CB -0.330 41.803 42.059 0.123 0.000 0.896 3 L HN 0.417 nan 8.230 nan 0.000 0.432 4 E N -0.034 120.202 120.200 0.060 0.000 2.077 4 E HA -0.231 4.119 4.350 -0.000 0.000 0.193 4 E C 1.773 178.400 176.600 0.045 0.000 0.989 4 E CA 1.499 57.930 56.400 0.052 0.000 0.800 4 E CB -0.244 29.476 29.700 0.034 0.000 0.746 4 E HN 0.499 nan 8.360 nan 0.000 0.452 5 D N 0.469 120.889 120.400 0.033 0.000 2.117 5 D HA -0.119 4.520 4.640 -0.000 0.000 0.197 5 D C 1.538 177.855 176.300 0.029 0.000 0.987 5 D CA 0.815 54.830 54.000 0.025 0.000 0.829 5 D CB -0.380 40.430 40.800 0.016 0.000 0.961 5 D HN 0.137 nan 8.370 nan 0.000 0.460 6 N N 0.563 119.280 118.700 0.028 0.000 2.120 6 N HA -0.101 4.639 4.740 -0.000 0.000 0.188 6 N C 1.880 177.424 175.510 0.057 0.000 1.024 6 N CA 0.777 53.842 53.050 0.025 0.000 0.852 6 N CB -0.207 38.277 38.487 -0.005 0.000 1.003 6 N HN 0.196 nan 8.380 nan 0.000 0.424 7 M N 0.794 120.446 119.600 0.087 0.000 2.159 7 M HA -0.092 4.388 4.480 -0.000 0.000 0.263 7 M C 1.994 178.345 176.300 0.085 0.000 1.063 7 M CA 1.091 56.462 55.300 0.118 0.000 1.110 7 M CB -0.983 31.702 32.600 0.142 0.000 1.374 7 M HN 0.072 nan 8.290 nan 0.000 0.411 8 E N 0.173 120.409 120.200 0.059 0.000 2.077 8 E HA -0.126 4.224 4.350 -0.000 0.000 0.193 8 E C 1.823 178.447 176.600 0.040 0.000 0.989 8 E CA 1.940 58.367 56.400 0.044 0.000 0.800 8 E CB -0.008 29.712 29.700 0.032 0.000 0.746 8 E HN 0.417 nan 8.360 nan 0.000 0.452 9 T N 0.708 115.284 114.554 0.037 0.000 2.708 9 T HA -0.143 4.207 4.350 -0.000 0.000 0.266 9 T C 1.582 176.304 174.700 0.037 0.000 1.037 9 T CA 1.006 63.124 62.100 0.030 0.000 1.146 9 T CB -0.261 68.621 68.868 0.022 0.000 0.865 9 T HN 0.035 nan 8.240 nan 0.000 0.435 10 L N 1.790 123.044 121.223 0.051 0.000 1.990 10 L HA -0.107 4.233 4.340 -0.000 0.000 0.213 10 L C 2.329 179.233 176.870 0.055 0.000 1.072 10 L CA 1.740 56.616 54.840 0.060 0.000 0.755 10 L CB -1.248 40.867 42.059 0.093 0.000 0.889 10 L HN 0.263 nan 8.230 nan 0.000 0.432 11 N N -0.827 117.911 118.700 0.063 0.000 2.106 11 N HA -0.179 4.561 4.740 -0.000 0.000 0.188 11 N C 1.467 177.001 175.510 0.039 0.000 1.029 11 N CA 1.396 54.480 53.050 0.056 0.000 0.848 11 N CB -0.029 38.495 38.487 0.063 0.000 1.007 11 N HN 0.281 nan 8.380 nan 0.000 0.423 12 D N -0.329 120.091 120.400 0.034 0.000 2.117 12 D HA -0.105 4.535 4.640 -0.000 0.000 0.197 12 D C 1.377 177.690 176.300 0.022 0.000 0.987 12 D CA 1.034 55.049 54.000 0.025 0.000 0.829 12 D CB -0.568 40.245 40.800 0.022 0.000 0.961 12 D HN 0.414 nan 8.370 nan 0.000 0.460 13 N N -0.275 118.439 118.700 0.023 0.000 2.270 13 N HA -0.060 4.679 4.740 -0.000 0.000 0.181 13 N C 1.584 177.105 175.510 0.019 0.000 1.016 13 N CA 0.068 53.130 53.050 0.019 0.000 0.870 13 N CB 0.017 38.516 38.487 0.019 0.000 0.979 13 N HN -0.011 nan 8.380 nan 0.000 0.431 14 L N 1.556 122.793 121.223 0.023 0.000 2.046 14 L HA -0.112 4.228 4.340 -0.000 0.000 0.208 14 L C 1.670 178.550 176.870 0.017 0.000 1.077 14 L CA 1.734 56.586 54.840 0.020 0.000 0.747 14 L CB -0.274 41.800 42.059 0.025 0.000 0.896 14 L HN 0.030 nan 8.230 nan 0.000 0.432 15 K N -1.335 119.076 120.400 0.019 0.000 2.026 15 K HA -0.148 4.172 4.320 -0.000 0.000 0.208 15 K C 1.957 178.565 176.600 0.013 0.000 1.048 15 K CA 1.630 57.926 56.287 0.016 0.000 0.929 15 K CB -0.507 32.003 32.500 0.017 0.000 0.713 15 K HN 0.193 nan 8.250 nan 0.000 0.439 16 V N 2.103 122.024 119.914 0.012 0.000 2.250 16 V HA -0.306 3.814 4.120 -0.000 0.000 0.250 16 V C 2.229 178.328 176.094 0.009 0.000 1.060 16 V CA 1.927 64.233 62.300 0.010 0.000 1.030 16 V CB -0.464 31.365 31.823 0.010 0.000 0.643 16 V HN 0.291 nan 8.190 nan 0.000 0.445 17 I N -0.423 120.153 120.570 0.010 0.000 2.208 17 I HA -0.278 3.892 4.170 -0.000 0.000 0.245 17 I C 2.522 178.644 176.117 0.008 0.000 1.097 17 I CA 1.744 63.049 61.300 0.008 0.000 1.363 17 I CB -0.471 37.535 38.000 0.009 0.000 1.051 17 I HN 0.400 nan 8.210 nan 0.000 0.413 18 E N 0.770 120.976 120.200 0.008 0.000 2.153 18 E HA -0.213 4.137 4.350 -0.000 0.000 0.194 18 E C 1.360 177.964 176.600 0.006 0.000 0.988 18 E CA 1.050 57.454 56.400 0.008 0.000 0.811 18 E CB 0.035 29.740 29.700 0.009 0.000 0.746 18 E HN 0.489 nan 8.360 nan 0.000 0.466 19 K N -0.138 120.266 120.400 0.007 0.000 2.455 19 K HA 0.278 4.598 4.320 -0.000 0.000 0.206 19 K C -0.154 176.449 176.600 0.005 0.000 1.027 19 K CA -0.352 55.938 56.287 0.006 0.000 1.113 19 K CB 1.434 33.938 32.500 0.006 0.000 0.850 19 K HN -0.047 nan 8.250 nan 0.000 0.503 20 A N 0.990 123.812 122.820 0.005 0.000 2.351 20 A HA 0.093 4.413 4.320 -0.000 0.000 0.257 20 A C 0.358 177.943 177.584 0.003 0.000 1.087 20 A CA -0.154 51.886 52.037 0.004 0.000 0.798 20 A CB 0.454 19.457 19.000 0.004 0.000 1.033 20 A HN 0.134 nan 8.150 nan 0.000 0.488 21 D N -0.677 119.725 120.400 0.002 0.000 2.470 21 D HA 0.050 4.690 4.640 -0.000 0.000 0.238 21 D C 0.110 176.410 176.300 0.000 0.000 1.054 21 D CA 0.801 54.802 54.000 0.001 0.000 0.896 21 D CB 0.208 41.009 40.800 0.001 0.000 1.118 21 D HN 0.812 nan 8.370 nan 0.000 0.497 22 N N -1.691 117.009 118.700 0.000 0.000 2.405 22 N HA 0.526 5.266 4.740 -0.000 0.000 0.285 22 N C 0.412 175.921 175.510 -0.002 0.000 1.262 22 N CA -0.400 52.649 53.050 -0.001 0.000 0.773 22 N CB 1.674 40.160 38.487 -0.002 0.000 1.490 22 N HN -0.191 nan 8.380 nan 0.000 0.486 23 A N 0.164 122.982 122.820 -0.004 0.000 2.015 23 A HA 0.058 4.378 4.320 -0.000 0.000 0.219 23 A C 2.069 179.649 177.584 -0.006 0.000 1.163 23 A CA 1.625 53.659 52.037 -0.005 0.000 0.646 23 A CB -1.258 17.736 19.000 -0.010 0.000 0.806 23 A HN 0.805 nan 8.150 nan 0.000 0.448 24 A N -1.073 121.744 122.820 -0.005 0.000 1.930 24 A HA -0.079 4.241 4.320 -0.000 0.000 0.215 24 A C 2.085 179.667 177.584 -0.002 0.000 1.176 24 A CA 1.385 53.419 52.037 -0.005 0.000 0.632 24 A CB -0.406 18.591 19.000 -0.006 0.000 0.819 24 A HN 0.579 nan 8.150 nan 0.000 0.445 25 Q N -0.419 119.381 119.800 -0.001 0.000 2.084 25 Q HA -0.123 4.217 4.340 -0.000 0.000 0.202 25 Q C 2.090 178.092 176.000 0.002 0.000 0.978 25 Q CA 1.799 57.603 55.803 0.001 0.000 0.844 25 Q CB -0.230 28.509 28.738 0.002 0.000 0.898 25 Q HN 0.481 nan 8.270 nan 0.000 0.426 26 V N 1.039 120.954 119.914 0.002 0.000 2.307 26 V HA -0.284 3.836 4.120 -0.000 0.000 0.245 26 V C 2.250 178.346 176.094 0.004 0.000 1.045 26 V CA 2.042 64.344 62.300 0.004 0.000 1.024 26 V CB -0.566 31.259 31.823 0.004 0.000 0.651 26 V HN 0.358 nan 8.190 nan 0.000 0.449 27 K N 0.211 120.612 120.400 0.001 0.000 2.026 27 K HA -0.283 4.036 4.320 -0.000 0.000 0.208 27 K C 1.977 178.578 176.600 0.002 0.000 1.048 27 K CA 2.223 58.511 56.287 0.000 0.000 0.929 27 K CB -0.369 32.129 32.500 -0.005 0.000 0.713 27 K HN 0.456 nan 8.250 nan 0.000 0.439 28 D N 0.073 120.473 120.400 0.001 0.000 2.117 28 D HA -0.123 4.516 4.640 -0.000 0.000 0.197 28 D C 1.703 178.005 176.300 0.004 0.000 0.987 28 D CA 1.551 55.551 54.000 0.002 0.000 0.829 28 D CB -0.104 40.697 40.800 0.001 0.000 0.961 28 D HN 0.363 nan 8.370 nan 0.000 0.460 29 A N 0.030 122.853 122.820 0.005 0.000 1.898 29 A HA -0.057 4.263 4.320 -0.000 0.000 0.216 29 A C 2.487 180.077 177.584 0.009 0.000 1.181 29 A CA 0.928 52.970 52.037 0.008 0.000 0.620 29 A CB -0.802 18.203 19.000 0.009 0.000 0.819 29 A HN 0.353 nan 8.150 nan 0.000 0.442 30 L N -0.532 120.696 121.223 0.009 0.000 2.079 30 L HA -0.183 4.157 4.340 -0.000 0.000 0.210 30 L C 2.770 179.645 176.870 0.009 0.000 1.081 30 L CA 1.781 56.627 54.840 0.010 0.000 0.752 30 L CB -0.733 41.331 42.059 0.010 0.000 0.896 30 L HN 0.368 nan 8.230 nan 0.000 0.433 31 T N -0.726 113.831 114.554 0.006 0.000 2.777 31 T HA -0.176 4.174 4.350 -0.000 0.000 0.266 31 T C 1.889 176.591 174.700 0.004 0.000 1.040 31 T CA 1.203 63.306 62.100 0.005 0.000 1.141 31 T CB -0.066 68.804 68.868 0.003 0.000 0.868 31 T HN 0.269 nan 8.240 nan 0.000 0.444 32 K N 0.804 121.207 120.400 0.005 0.000 2.097 32 K HA 0.072 4.392 4.320 -0.000 0.000 0.206 32 K C 2.307 178.912 176.600 0.008 0.000 1.049 32 K CA 1.185 57.476 56.287 0.005 0.000 0.933 32 K CB -0.222 32.282 32.500 0.007 0.000 0.717 32 K HN 0.307 nan 8.250 nan 0.000 0.442 33 M N -0.036 119.571 119.600 0.012 0.000 2.229 33 M HA -0.125 4.355 4.480 -0.000 0.000 0.264 33 M C 2.293 178.603 176.300 0.016 0.000 1.063 33 M CA 1.311 56.623 55.300 0.019 0.000 1.114 33 M CB -0.063 32.550 32.600 0.023 0.000 1.387 33 M HN 0.085 nan 8.290 nan 0.000 0.420 34 R N 0.097 120.603 120.500 0.010 0.000 2.090 34 R HA -0.049 4.291 4.340 -0.000 0.000 0.228 34 R C 2.129 178.426 176.300 -0.005 0.000 1.110 34 R CA 1.416 57.519 56.100 0.006 0.000 0.973 34 R CB -0.120 30.183 30.300 0.005 0.000 0.869 34 R HN 0.345 nan 8.270 nan 0.000 0.440 35 A N 0.170 122.985 122.820 -0.009 0.000 2.014 35 A HA 0.025 4.345 4.320 -0.000 0.000 0.218 35 A C 2.128 179.692 177.584 -0.034 0.000 1.163 35 A CA 1.304 53.330 52.037 -0.018 0.000 0.652 35 A CB -0.263 18.730 19.000 -0.012 0.000 0.808 35 A HN 0.446 nan 8.150 nan 0.000 0.449 36 A N -0.127 122.677 122.820 -0.027 0.000 1.930 36 A HA 0.322 4.642 4.320 -0.000 0.000 0.215 36 A C 2.451 179.982 177.584 -0.089 0.000 1.176 36 A CA 1.528 53.541 52.037 -0.040 0.000 0.632 36 A CB -0.892 18.105 19.000 -0.006 0.000 0.819 36 A HN 0.901 nan 8.150 nan 0.000 0.445 37 A N 0.110 122.895 122.820 -0.058 0.000 1.883 37 A HA -0.117 4.203 4.320 -0.000 0.000 0.217 37 A C 2.143 179.566 177.584 -0.267 0.000 1.186 37 A CA 1.628 53.607 52.037 -0.097 0.000 0.624 37 A CB -0.701 18.340 19.000 0.067 0.000 0.822 37 A HN 0.464 nan 8.150 nan 0.000 0.444 38 L N -1.077 120.064 121.223 -0.137 0.000 2.131 38 L HA -0.186 4.153 4.340 -0.000 0.000 0.210 38 L C 2.262 179.034 176.870 -0.165 0.000 1.092 38 L CA 1.745 56.509 54.840 -0.126 0.000 0.759 38 L CB -0.444 41.584 42.059 -0.052 0.000 0.903 38 L HN 0.463 nan 8.230 nan 0.000 0.435 39 D N -0.438 119.868 120.400 -0.157 0.000 2.162 39 D HA -0.091 4.548 4.640 -0.000 0.000 0.203 39 D C 2.210 178.393 176.300 -0.195 0.000 0.967 39 D CA 0.980 54.900 54.000 -0.133 0.000 0.840 39 D CB 0.195 40.947 40.800 -0.081 0.000 0.972 39 D HN 0.231 nan 8.370 nan 0.000 0.482 40 A N 0.247 122.867 122.820 -0.335 0.000 1.933 40 A HA -0.239 4.081 4.320 -0.000 0.000 0.218 40 A C 2.090 179.308 177.584 -0.610 0.000 1.175 40 A CA 1.540 53.304 52.037 -0.456 0.000 0.628 40 A CB -0.794 17.846 19.000 -0.599 0.000 0.814 40 A HN 0.336 nan 8.150 nan 0.000 0.444 41 Q N -0.272 119.022 119.800 -0.844 0.000 2.308 41 Q HA -0.204 4.136 4.340 -0.000 0.000 0.209 41 Q C 1.603 177.582 176.000 -0.034 0.000 0.985 41 Q CA 1.788 57.351 55.803 -0.399 0.000 0.881 41 Q CB -0.099 28.503 28.738 -0.226 0.000 0.917 41 Q HN 0.714 nan 8.270 nan 0.000 0.443 42 K N -0.601 119.764 120.400 -0.059 0.000 2.365 42 K HA 0.123 4.443 4.320 -0.000 0.000 0.197 42 K C 0.357 176.983 176.600 0.044 0.000 1.042 42 K CA 0.300 56.589 56.287 0.004 0.000 0.987 42 K CB 0.375 32.861 32.500 -0.023 0.000 0.779 42 K HN 0.102 nan 8.250 nan 0.000 0.484 43 A N 1.190 124.057 122.820 0.078 0.000 2.302 43 A HA 0.278 4.598 4.320 -0.000 0.000 0.285 43 A C -0.225 177.395 177.584 0.061 0.000 1.105 43 A CA -0.250 51.832 52.037 0.074 0.000 0.816 43 A CB 0.623 19.670 19.000 0.078 0.000 1.067 43 A HN 0.023 nan 8.150 nan 0.000 0.489 44 T N 4.397 118.919 114.554 -0.055 0.000 2.733 44 T HA 0.505 4.855 4.350 -0.000 0.000 0.294 44 T C -2.371 172.188 174.700 -0.234 0.000 0.956 44 T CA -0.679 61.306 62.100 -0.192 0.000 0.987 44 T CB 0.761 69.553 68.868 -0.126 0.000 0.920 44 T HN 0.566 nan 8.240 nan 0.000 0.470 45 P HA 0.236 nan 4.420 nan 0.000 0.274 45 P C -2.184 175.017 177.300 -0.165 0.000 1.231 45 P CA -1.652 61.283 63.100 -0.274 0.000 0.790 45 P CB 0.543 32.003 31.700 -0.400 0.000 0.951 46 P HA -0.190 nan 4.420 nan 0.000 0.216 46 P C 1.299 178.571 177.300 -0.046 0.000 1.157 46 P CA 1.861 64.933 63.100 -0.046 0.000 0.880 46 P CB -0.062 31.629 31.700 -0.015 0.000 0.791 47 K N -1.104 119.279 120.400 -0.030 0.000 2.519 47 K HA -0.006 4.314 4.320 -0.000 0.000 0.196 47 K C 1.297 177.878 176.600 -0.032 0.000 1.041 47 K CA 0.803 57.089 56.287 -0.002 0.000 0.954 47 K CB -0.555 31.984 32.500 0.065 0.000 0.774 47 K HN 0.192 nan 8.250 nan 0.000 0.480 48 L N -0.281 120.877 121.223 -0.108 0.000 2.959 48 L HA 0.153 4.493 4.340 -0.000 0.000 0.259 48 L C 0.942 177.744 176.870 -0.115 0.000 1.185 48 L CA -0.165 54.591 54.840 -0.140 0.000 0.998 48 L CB 0.234 42.122 42.059 -0.286 0.000 1.337 48 L HN 0.090 nan 8.230 nan 0.000 0.555 49 E N 1.499 121.649 120.200 -0.084 0.000 2.130 49 E HA -0.223 4.127 4.350 -0.000 0.000 0.196 49 E C 0.452 177.024 176.600 -0.047 0.000 0.998 49 E CA 1.683 58.045 56.400 -0.064 0.000 0.806 49 E CB -0.075 29.598 29.700 -0.045 0.000 0.738 49 E HN 0.636 nan 8.360 nan 0.000 0.459 50 D N 0.739 121.117 120.400 -0.037 0.000 2.519 50 D HA 0.069 4.709 4.640 -0.000 0.000 0.238 50 D C 0.061 176.345 176.300 -0.027 0.000 1.192 50 D CA 0.115 54.099 54.000 -0.026 0.000 0.835 50 D CB -0.027 40.763 40.800 -0.016 0.000 0.975 50 D HN -0.182 nan 8.370 nan 0.000 0.490 51 K N -0.051 120.326 120.400 -0.040 0.000 2.371 51 K HA 0.372 4.692 4.320 -0.000 0.000 0.251 51 K C -0.529 176.050 176.600 -0.036 0.000 0.934 51 K CA -0.785 55.479 56.287 -0.038 0.000 0.798 51 K CB 2.371 34.838 32.500 -0.055 0.000 1.204 51 K HN 0.064 nan 8.250 nan 0.000 0.427 52 S N 2.413 118.099 115.700 -0.023 0.000 2.576 52 S HA 0.158 4.627 4.470 -0.000 0.000 0.276 52 S C -1.308 173.281 174.600 -0.018 0.000 1.339 52 S CA -1.169 57.020 58.200 -0.017 0.000 1.039 52 S CB 0.483 63.678 63.200 -0.009 0.000 0.902 52 S HN 0.337 nan 8.310 nan 0.000 0.516 53 P HA -0.058 nan 4.420 nan 0.000 0.222 53 P C 0.592 177.892 177.300 0.001 0.000 1.147 53 P CA 0.879 63.975 63.100 -0.006 0.000 0.790 53 P CB 0.038 31.736 31.700 -0.002 0.000 0.780 54 D N 0.185 120.584 120.400 -0.001 0.000 2.347 54 D HA -0.044 4.596 4.640 -0.000 0.000 0.215 54 D C 0.515 176.818 176.300 0.004 0.000 0.976 54 D CA 0.170 54.171 54.000 0.002 0.000 0.884 54 D CB -0.201 40.600 40.800 0.001 0.000 0.915 54 D HN 0.155 nan 8.370 nan 0.000 0.526 55 S N -0.223 115.478 115.700 0.001 0.000 2.585 55 S HA 0.178 4.648 4.470 -0.000 0.000 0.273 55 S C -1.470 173.139 174.600 0.015 0.000 1.339 55 S CA -1.036 57.167 58.200 0.005 0.000 1.028 55 S CB 1.520 64.718 63.200 -0.002 0.000 0.906 55 S HN -0.090 nan 8.310 nan 0.000 0.528 56 P HA -0.158 nan 4.420 nan 0.000 0.215 56 P C 0.995 178.331 177.300 0.059 0.000 1.157 56 P CA 1.507 64.633 63.100 0.042 0.000 0.874 56 P CB -0.035 31.693 31.700 0.046 0.000 0.790 57 E N -0.832 119.401 120.200 0.056 0.000 2.051 57 E HA -0.122 4.228 4.350 -0.000 0.000 0.192 57 E C 2.264 178.819 176.600 -0.075 0.000 0.991 57 E CA 1.226 57.654 56.400 0.048 0.000 0.799 57 E CB -0.696 29.038 29.700 0.056 0.000 0.748 57 E HN 0.114 nan 8.360 nan 0.000 0.449 58 M N 0.114 119.678 119.600 -0.061 0.000 2.159 58 M HA -0.163 4.317 4.480 -0.000 0.000 0.263 58 M C 2.322 178.658 176.300 0.060 0.000 1.063 58 M CA 1.066 56.344 55.300 -0.037 0.000 1.110 58 M CB -0.866 31.713 32.600 -0.036 0.000 1.374 58 M HN 0.308 nan 8.290 nan 0.000 0.411 59 C N 0.265 119.591 119.300 0.044 0.000 2.440 59 C HA -0.166 4.294 4.460 -0.000 0.000 0.278 59 C C 2.397 177.428 174.990 0.068 0.000 1.295 59 C CA 1.150 60.200 59.018 0.053 0.000 1.738 59 C CB -1.130 26.630 27.740 0.032 0.000 1.987 59 C HN 0.576 nan 8.230 nan 0.000 0.492 60 D N -0.285 120.165 120.400 0.084 0.000 2.117 60 D HA -0.158 4.482 4.640 -0.000 0.000 0.198 60 D C 1.851 178.223 176.300 0.120 0.000 0.982 60 D CA 0.992 55.063 54.000 0.120 0.000 0.828 60 D CB -0.259 40.668 40.800 0.212 0.000 0.967 60 D HN 0.416 nan 8.370 nan 0.000 0.464 61 F N 1.243 121.119 119.950 -0.123 0.000 2.043 61 F HA -0.256 4.271 4.527 -0.000 0.000 0.297 61 F C 2.168 177.968 175.800 0.001 0.000 1.118 61 F CA 2.227 60.120 58.000 -0.178 0.000 1.202 61 F CB -0.803 37.990 39.000 -0.346 0.000 0.965 61 F HN 0.032 nan 8.300 nan 0.000 0.482 62 A N 0.357 123.253 122.820 0.127 0.000 1.908 62 A HA -0.105 4.215 4.320 -0.000 0.000 0.218 62 A C 2.409 180.033 177.584 0.067 0.000 1.181 62 A CA 2.075 54.193 52.037 0.134 0.000 0.627 62 A CB -1.694 17.393 19.000 0.145 0.000 0.818 62 A HN 0.604 nan 8.150 nan 0.000 0.445 63 A N -0.510 122.328 122.820 0.031 0.000 1.986 63 A HA 0.039 4.359 4.320 -0.000 0.000 0.220 63 A C 2.375 179.960 177.584 0.002 0.000 1.171 63 A CA 2.015 54.076 52.037 0.039 0.000 0.640 63 A CB -1.385 17.634 19.000 0.033 0.000 0.811 63 A HN 0.822 nan 8.150 nan 0.000 0.451 64 G N -1.737 106.975 108.800 -0.147 0.000 2.448 64 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.219 64 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.219 64 G C 1.332 176.017 174.900 -0.358 0.000 1.127 64 G CA 0.969 45.891 45.100 -0.296 0.000 0.766 64 G HN 0.518 nan 8.290 nan 0.000 0.552 65 F N -0.687 119.187 119.950 -0.127 0.000 2.335 65 F HA 0.119 4.646 4.527 -0.000 0.000 0.296 65 F C 2.448 178.236 175.800 -0.020 0.000 1.091 65 F CA 0.842 58.780 58.000 -0.103 0.000 1.399 65 F CB -0.169 38.744 39.000 -0.145 0.000 1.067 65 F HN 0.159 nan 8.300 nan 0.000 0.520 66 H N 0.766 119.888 119.070 0.085 0.000 2.319 66 H HA -0.185 4.370 4.556 -0.000 0.000 0.299 66 H C 2.192 177.527 175.328 0.011 0.000 1.092 66 H CA 2.022 58.094 56.048 0.040 0.000 1.302 66 H CB -0.193 29.583 29.762 0.023 0.000 1.373 66 H HN 0.022 nan 8.280 nan 0.000 0.497 67 I N -0.185 120.375 120.570 -0.017 0.000 2.179 67 I HA -0.217 3.953 4.170 -0.000 0.000 0.242 67 I C 2.513 178.577 176.117 -0.087 0.000 1.088 67 I CA 0.936 62.187 61.300 -0.082 0.000 1.357 67 I CB -1.165 36.801 38.000 -0.057 0.000 1.051 67 I HN 0.324 nan 8.210 nan 0.000 0.409 68 L N 0.637 121.826 121.223 -0.057 0.000 2.017 68 L HA -0.162 4.178 4.340 -0.000 0.000 0.208 68 L C 2.507 179.367 176.870 -0.016 0.000 1.073 68 L CA 1.575 56.397 54.840 -0.032 0.000 0.745 68 L CB -0.454 41.607 42.059 0.004 0.000 0.894 68 L HN -0.058 nan 8.230 nan 0.000 0.432 69 V N -0.081 119.830 119.914 -0.006 0.000 2.407 69 V HA -0.226 3.894 4.120 -0.000 0.000 0.248 69 V C 2.581 178.636 176.094 -0.065 0.000 1.055 69 V CA 1.781 64.070 62.300 -0.019 0.000 1.049 69 V CB -1.533 30.288 31.823 -0.003 0.000 0.662 69 V HN 0.651 nan 8.190 nan 0.000 0.455 70 G N -1.213 107.510 108.800 -0.129 0.000 2.418 70 G HA2 -0.271 3.688 3.960 -0.000 0.000 0.217 70 G HA3 -0.271 3.688 3.960 -0.000 0.000 0.217 70 G C 1.510 176.362 174.900 -0.079 0.000 1.158 70 G CA 0.777 45.796 45.100 -0.135 0.000 0.771 70 G HN 0.541 nan 8.290 nan 0.000 0.545 71 Q N -0.332 119.428 119.800 -0.066 0.000 2.079 71 Q HA 0.060 4.400 4.340 -0.000 0.000 0.200 71 Q C 2.613 178.598 176.000 -0.025 0.000 0.974 71 Q CA 0.751 56.528 55.803 -0.044 0.000 0.840 71 Q CB -0.162 28.551 28.738 -0.043 0.000 0.898 71 Q HN 0.520 nan 8.270 nan 0.000 0.430 72 I N 1.177 121.736 120.570 -0.018 0.000 2.208 72 I HA -0.311 3.859 4.170 -0.000 0.000 0.245 72 I C 1.605 177.723 176.117 0.002 0.000 1.097 72 I CA 1.111 62.409 61.300 -0.004 0.000 1.363 72 I CB -0.262 37.739 38.000 0.003 0.000 1.051 72 I HN 0.168 nan 8.210 nan 0.000 0.413 73 D N 0.857 121.253 120.400 -0.007 0.000 2.104 73 D HA -0.186 4.454 4.640 -0.000 0.000 0.194 73 D C 1.777 178.092 176.300 0.026 0.000 0.994 73 D CA 1.306 55.310 54.000 0.007 0.000 0.830 73 D CB -0.454 40.340 40.800 -0.010 0.000 0.959 73 D HN 0.287 nan 8.370 nan 0.000 0.452 74 D N 0.483 120.882 120.400 -0.002 0.000 2.133 74 D HA -0.160 4.480 4.640 -0.000 0.000 0.192 74 D C 1.939 178.265 176.300 0.043 0.000 1.001 74 D CA 1.626 55.624 54.000 -0.004 0.000 0.844 74 D CB -0.391 40.389 40.800 -0.033 0.000 0.944 74 D HN 0.196 nan 8.370 nan 0.000 0.447 75 A N 0.067 122.905 122.820 0.030 0.000 2.014 75 A HA -0.076 4.244 4.320 -0.000 0.000 0.218 75 A C 2.034 179.645 177.584 0.045 0.000 1.163 75 A CA 0.572 52.629 52.037 0.034 0.000 0.652 75 A CB -0.341 18.669 19.000 0.016 0.000 0.808 75 A HN 0.139 nan 8.150 nan 0.000 0.449 76 L N -0.730 120.522 121.223 0.049 0.000 2.072 76 L HA -0.078 4.262 4.340 -0.000 0.000 0.205 76 L C 2.235 179.138 176.870 0.055 0.000 1.079 76 L CA 2.396 57.260 54.840 0.040 0.000 0.752 76 L CB -1.385 40.694 42.059 0.034 0.000 0.906 76 L HN 0.703 nan 8.230 nan 0.000 0.436 77 H N -1.108 117.956 119.070 -0.009 0.000 2.352 77 H HA -0.165 4.391 4.556 -0.000 0.000 0.299 77 H C 2.187 177.511 175.328 -0.007 0.000 1.097 77 H CA 2.086 58.129 56.048 -0.008 0.000 1.311 77 H CB 0.044 29.800 29.762 -0.010 0.000 1.377 77 H HN 0.291 nan 8.280 nan 0.000 0.504 78 L N -0.269 121.040 121.223 0.144 0.000 2.072 78 L HA -0.056 4.284 4.340 -0.000 0.000 0.205 78 L C 2.904 179.777 176.870 0.004 0.000 1.079 78 L CA 0.872 55.761 54.840 0.082 0.000 0.752 78 L CB -0.539 41.573 42.059 0.087 0.000 0.906 78 L HN 0.437 nan 8.230 nan 0.000 0.436 79 A N -0.127 122.695 122.820 0.004 0.000 1.908 79 A HA -0.243 4.077 4.320 -0.000 0.000 0.218 79 A C 2.138 179.701 177.584 -0.034 0.000 1.181 79 A CA 1.900 53.931 52.037 -0.010 0.000 0.627 79 A CB -0.709 18.290 19.000 -0.002 0.000 0.818 79 A HN 0.466 nan 8.150 nan 0.000 0.445 80 N N -0.448 118.215 118.700 -0.061 0.000 2.223 80 N HA -0.139 4.601 4.740 -0.000 0.000 0.185 80 N C 1.477 176.925 175.510 -0.104 0.000 1.016 80 N CA 1.300 54.297 53.050 -0.089 0.000 0.863 80 N CB -0.149 38.264 38.487 -0.124 0.000 0.983 80 N HN 0.622 nan 8.380 nan 0.000 0.429 81 E N -0.352 119.772 120.200 -0.127 0.000 2.418 81 E HA -0.025 4.325 4.350 -0.000 0.000 0.197 81 E C 0.874 177.445 176.600 -0.048 0.000 1.026 81 E CA 0.346 56.688 56.400 -0.097 0.000 0.862 81 E CB 0.069 29.714 29.700 -0.092 0.000 0.799 81 E HN 0.478 nan 8.360 nan 0.000 0.518 82 G N 1.945 110.722 108.800 -0.038 0.000 2.157 82 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.239 82 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.239 82 G C 0.159 175.052 174.900 -0.012 0.000 0.982 82 G CA -0.071 45.016 45.100 -0.022 0.000 0.650 82 G HN 0.142 nan 8.290 nan 0.000 0.527 83 K N 1.426 121.821 120.400 -0.008 0.000 2.111 83 K HA 0.419 4.739 4.320 -0.000 0.000 0.249 83 K C 1.808 178.411 176.600 0.005 0.000 1.157 83 K CA -0.097 56.192 56.287 0.003 0.000 1.048 83 K CB 0.769 33.277 32.500 0.013 0.000 1.498 83 K HN 0.173 nan 8.250 nan 0.000 0.344 84 V N 2.227 122.142 119.914 0.002 0.000 2.261 84 V HA -0.303 3.817 4.120 -0.000 0.000 0.246 84 V C 1.960 178.057 176.094 0.005 0.000 1.047 84 V CA 1.540 63.841 62.300 0.003 0.000 1.015 84 V CB -0.373 31.451 31.823 0.001 0.000 0.642 84 V HN 0.623 nan 8.190 nan 0.000 0.446 85 K N 0.602 121.005 120.400 0.005 0.000 2.057 85 K HA -0.160 4.159 4.320 -0.000 0.000 0.207 85 K C 2.174 178.778 176.600 0.007 0.000 1.049 85 K CA 1.579 57.869 56.287 0.005 0.000 0.931 85 K CB -0.295 32.208 32.500 0.004 0.000 0.714 85 K HN 0.669 nan 8.250 nan 0.000 0.440 86 E N 1.218 121.423 120.200 0.009 0.000 2.152 86 E HA -0.115 4.235 4.350 -0.000 0.000 0.192 86 E C 2.040 178.649 176.600 0.015 0.000 0.983 86 E CA 1.108 57.515 56.400 0.012 0.000 0.818 86 E CB -0.294 29.416 29.700 0.017 0.000 0.758 86 E HN 0.249 nan 8.360 nan 0.000 0.467 87 A N 1.728 124.558 122.820 0.017 0.000 1.933 87 A HA -0.224 4.096 4.320 -0.000 0.000 0.218 87 A C 2.250 179.840 177.584 0.011 0.000 1.175 87 A CA 1.645 53.693 52.037 0.017 0.000 0.628 87 A CB -0.546 18.464 19.000 0.015 0.000 0.814 87 A HN 0.255 nan 8.150 nan 0.000 0.444 88 Q N -0.820 118.985 119.800 0.008 0.000 2.119 88 Q HA -0.063 4.277 4.340 -0.000 0.000 0.201 88 Q C 2.416 178.419 176.000 0.004 0.000 0.972 88 Q CA 1.213 57.020 55.803 0.006 0.000 0.847 88 Q CB -0.343 28.398 28.738 0.005 0.000 0.903 88 Q HN 0.693 nan 8.270 nan 0.000 0.433 89 A N 1.019 123.841 122.820 0.004 0.000 1.930 89 A HA -0.098 4.221 4.320 -0.000 0.000 0.217 89 A C 2.267 179.851 177.584 -0.001 0.000 1.175 89 A CA 1.506 53.544 52.037 0.001 0.000 0.627 89 A CB -0.668 18.333 19.000 0.001 0.000 0.815 89 A HN 0.391 nan 8.150 nan 0.000 0.443 90 A N -0.206 122.614 122.820 0.001 0.000 1.969 90 A HA 0.205 4.525 4.320 -0.000 0.000 0.218 90 A C 2.435 180.017 177.584 -0.004 0.000 1.169 90 A CA 1.851 53.887 52.037 -0.002 0.000 0.635 90 A CB -0.834 18.168 19.000 0.003 0.000 0.810 90 A HN 0.999 nan 8.150 nan 0.000 0.445 91 A N -0.531 122.289 122.820 0.000 0.000 1.930 91 A HA -0.107 4.213 4.320 -0.000 0.000 0.217 91 A C 1.912 179.494 177.584 -0.003 0.000 1.175 91 A CA 1.529 53.566 52.037 -0.000 0.000 0.627 91 A CB -0.374 18.628 19.000 0.004 0.000 0.815 91 A HN 0.419 nan 8.150 nan 0.000 0.443 92 E N 0.329 120.527 120.200 -0.003 0.000 2.118 92 E HA -0.211 4.139 4.350 -0.000 0.000 0.195 92 E C 2.041 178.634 176.600 -0.011 0.000 0.992 92 E CA 1.342 57.739 56.400 -0.005 0.000 0.804 92 E CB -0.364 29.334 29.700 -0.003 0.000 0.741 92 E HN 0.759 nan 8.360 nan 0.000 0.458 93 Q N -0.015 119.777 119.800 -0.014 0.000 2.436 93 Q HA -0.011 4.328 4.340 -0.000 0.000 0.209 93 Q C 2.365 178.348 176.000 -0.028 0.000 0.965 93 Q CA 0.266 56.057 55.803 -0.021 0.000 0.910 93 Q CB -0.006 28.720 28.738 -0.021 0.000 0.980 93 Q HN 0.311 nan 8.270 nan 0.000 0.491 94 L N 0.751 121.959 121.223 -0.025 0.000 2.079 94 L HA -0.229 4.111 4.340 -0.000 0.000 0.210 94 L C 2.223 179.066 176.870 -0.046 0.000 1.081 94 L CA 1.341 56.161 54.840 -0.033 0.000 0.752 94 L CB -0.379 41.668 42.059 -0.020 0.000 0.896 94 L HN 0.164 nan 8.230 nan 0.000 0.433 95 K N -0.586 119.793 120.400 -0.035 0.000 2.103 95 K HA -0.157 4.163 4.320 -0.000 0.000 0.207 95 K C 2.050 178.615 176.600 -0.058 0.000 1.048 95 K CA 1.800 58.063 56.287 -0.039 0.000 0.930 95 K CB -0.439 32.050 32.500 -0.017 0.000 0.716 95 K HN 0.312 nan 8.250 nan 0.000 0.444 96 T N 0.964 115.487 114.554 -0.052 0.000 2.635 96 T HA -0.155 4.195 4.350 -0.000 0.000 0.267 96 T C 1.971 176.618 174.700 -0.088 0.000 1.040 96 T CA 2.046 64.112 62.100 -0.058 0.000 1.156 96 T CB -0.472 68.368 68.868 -0.046 0.000 0.863 96 T HN 0.310 nan 8.240 nan 0.000 0.430 97 T N 1.352 115.847 114.554 -0.098 0.000 2.788 97 T HA -0.118 4.232 4.350 -0.000 0.000 0.268 97 T C 2.344 176.920 174.700 -0.205 0.000 1.044 97 T CA 1.133 63.153 62.100 -0.134 0.000 1.139 97 T CB -0.802 67.994 68.868 -0.120 0.000 0.867 97 T HN 0.458 nan 8.240 nan 0.000 0.454 98 C N 1.940 121.115 119.300 -0.208 0.000 2.413 98 C HA -0.123 4.337 4.460 -0.000 0.000 0.277 98 C C 2.662 177.350 174.990 -0.504 0.000 1.228 98 C CA 0.875 59.684 59.018 -0.348 0.000 1.731 98 C CB -1.486 26.132 27.740 -0.204 0.000 2.042 98 C HN 0.667 nan 8.230 nan 0.000 0.468 99 N N 1.090 119.646 118.700 -0.240 0.000 2.216 99 N HA -0.020 4.719 4.740 -0.000 0.000 0.183 99 N C 1.861 177.311 175.510 -0.101 0.000 1.017 99 N CA 1.075 54.055 53.050 -0.118 0.000 0.861 99 N CB -0.235 38.232 38.487 -0.033 0.000 0.986 99 N HN 0.523 nan 8.380 nan 0.000 0.428 100 A N 0.544 123.290 122.820 -0.124 0.000 1.902 100 A HA -0.194 4.126 4.320 -0.000 0.000 0.217 100 A C 2.471 179.981 177.584 -0.123 0.000 1.181 100 A CA 1.163 53.136 52.037 -0.106 0.000 0.623 100 A CB -1.189 17.752 19.000 -0.099 0.000 0.818 100 A HN 0.548 nan 8.150 nan 0.000 0.443 101 C N -0.781 118.429 119.300 -0.149 0.000 2.446 101 C HA -0.092 4.368 4.460 -0.000 0.000 0.277 101 C C 2.546 177.568 174.990 0.054 0.000 1.275 101 C CA 1.339 60.314 59.018 -0.071 0.000 1.727 101 C CB -1.620 26.028 27.740 -0.154 0.000 2.010 101 C HN 0.744 nan 8.230 nan 0.000 0.486 102 H N -0.252 118.819 119.070 0.002 0.000 2.387 102 H HA -0.154 4.402 4.556 -0.000 0.000 0.299 102 H C 2.441 177.756 175.328 -0.020 0.000 1.090 102 H CA 1.699 57.763 56.048 0.027 0.000 1.332 102 H CB -0.084 29.693 29.762 0.024 0.000 1.386 102 H HN 0.637 nan 8.280 nan 0.000 0.516 103 Q N 0.767 120.601 119.800 0.056 0.000 2.135 103 Q HA -0.154 4.186 4.340 -0.000 0.000 0.204 103 Q C 1.946 177.883 176.000 -0.105 0.000 0.981 103 Q CA 1.298 57.088 55.803 -0.022 0.000 0.856 103 Q CB 0.040 28.750 28.738 -0.046 0.000 0.902 103 Q HN 0.473 nan 8.270 nan 0.000 0.425 104 K N -0.737 119.513 120.400 -0.249 0.000 2.098 104 K HA -0.049 4.271 4.320 -0.000 0.000 0.203 104 K C 1.049 177.363 176.600 -0.476 0.000 1.051 104 K CA 1.106 57.051 56.287 -0.569 0.000 0.957 104 K CB 0.286 32.043 32.500 -1.239 0.000 0.738 104 K HN 0.236 nan 8.250 nan 0.000 0.447 105 Y N -0.868 119.498 120.300 0.111 0.000 2.499 105 Y HA 0.243 4.792 4.550 -0.000 0.000 0.253 105 Y C 0.889 176.854 175.900 0.108 0.000 1.105 105 Y CA -0.908 57.261 58.100 0.115 0.000 1.240 105 Y CB 0.780 39.361 38.460 0.203 0.000 1.289 105 Y HN -0.140 nan 8.280 nan 0.000 0.534 106 R N 0.000 120.637 120.500 0.228 0.000 2.786 106 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 106 R CA 0.000 56.180 56.100 0.133 0.000 0.921 106 R CB 0.000 30.326 30.300 0.043 0.000 0.687 106 R HN 0.000 nan 8.270 nan 0.000 0.535