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 2w50_1_A DATA FIRST_RESID 9 DATA SEQUENCE ADcEVcKEFL NRFYKSLIDR GVNFSLDTIE KELISFcLDT KGKENRLcYY DATA SEQUENCE LGATKDAATK ILSEVTRPMS VHMPAMKIcE KLKKLDSQIc ELKYEKTL 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 9 A HA 0.000 nan 4.320 nan 0.000 0.244 9 A C 0.000 177.602 177.584 0.030 0.000 1.274 9 A CA 0.000 52.057 52.037 0.033 0.000 0.836 9 A CB 0.000 19.026 19.000 0.043 0.000 0.831 10 D N 0.128 120.542 120.400 0.022 0.000 2.443 10 D HA 0.290 4.928 4.640 -0.004 0.000 0.239 10 D C 1.160 177.472 176.300 0.019 0.000 1.136 10 D CA 1.272 55.280 54.000 0.014 0.000 0.879 10 D CB 0.305 41.110 40.800 0.009 0.000 1.195 10 D HN 1.024 nan 8.370 nan 0.000 0.443 11 c N 2.488 121.094 118.600 0.010 0.000 4.397 11 c HA -0.156 4.411 4.570 -0.004 0.000 0.291 11 c C 1.770 175.884 174.090 0.040 0.000 1.408 11 c CA 0.682 57.019 56.329 0.013 0.000 1.971 11 c CB -2.658 39.861 42.510 0.014 0.000 1.258 11 c HN 0.863 nan 8.230 nan 0.000 0.795 12 E N 1.091 121.319 120.200 0.048 0.000 2.072 12 E HA -0.083 4.264 4.350 -0.004 0.000 0.190 12 E C 1.715 178.381 176.600 0.109 0.000 0.982 12 E CA 1.997 58.444 56.400 0.079 0.000 0.803 12 E CB -0.097 29.651 29.700 0.080 0.000 0.755 12 E HN 0.475 nan 8.360 nan 0.000 0.453 13 V N 0.326 120.289 119.914 0.082 0.000 2.295 13 V HA -0.315 3.803 4.120 -0.004 0.000 0.246 13 V C 2.657 178.823 176.094 0.121 0.000 1.049 13 V CA 1.744 64.098 62.300 0.090 0.000 1.024 13 V CB -0.690 31.075 31.823 -0.097 0.000 0.648 13 V HN 0.628 nan 8.190 nan 0.000 0.447 14 c N 0.232 118.874 118.600 0.070 0.000 2.413 14 c HA -0.219 4.348 4.570 -0.004 0.000 0.276 14 c C 2.889 177.071 174.090 0.154 0.000 1.236 14 c CA 1.997 58.383 56.329 0.095 0.000 1.735 14 c CB -0.992 41.542 42.510 0.040 0.000 2.031 14 c HN 0.631 nan 8.230 nan 0.000 0.474 15 K N 0.066 120.542 120.400 0.125 0.000 2.057 15 K HA -0.155 4.162 4.320 -0.004 0.000 0.207 15 K C 2.067 178.766 176.600 0.164 0.000 1.049 15 K CA 1.734 58.098 56.287 0.129 0.000 0.931 15 K CB -0.293 32.270 32.500 0.105 0.000 0.714 15 K HN 0.551 nan 8.250 nan 0.000 0.440 16 E N -0.012 120.303 120.200 0.192 0.000 2.106 16 E HA -0.175 4.172 4.350 -0.004 0.000 0.192 16 E C 1.869 178.625 176.600 0.259 0.000 0.984 16 E CA 0.840 57.365 56.400 0.208 0.000 0.806 16 E CB -0.297 29.534 29.700 0.219 0.000 0.750 16 E HN 0.323 nan 8.360 nan 0.000 0.458 17 F N 1.625 121.671 119.950 0.160 0.000 2.102 17 F HA -0.129 4.395 4.527 -0.004 0.000 0.298 17 F C 2.199 178.093 175.800 0.156 0.000 1.105 17 F CA 1.105 59.228 58.000 0.206 0.000 1.239 17 F CB -0.145 38.967 39.000 0.186 0.000 0.991 17 F HN -0.098 nan 8.300 nan 0.000 0.474 18 L N -0.197 121.152 121.223 0.211 0.000 2.083 18 L HA -0.244 4.093 4.340 -0.004 0.000 0.209 18 L C 2.045 178.876 176.870 -0.065 0.000 1.083 18 L CA 1.757 56.593 54.840 -0.007 0.000 0.752 18 L CB -0.972 41.062 42.059 -0.042 0.000 0.899 18 L HN 0.227 nan 8.230 nan 0.000 0.433 19 N N -0.216 118.530 118.700 0.077 0.000 2.166 19 N HA -0.206 4.531 4.740 -0.004 0.000 0.186 19 N C 1.998 177.560 175.510 0.087 0.000 1.019 19 N CA 0.711 53.855 53.050 0.157 0.000 0.856 19 N CB -0.019 38.565 38.487 0.161 0.000 0.993 19 N HN 0.221 nan 8.380 nan 0.000 0.426 20 R N 0.319 120.842 120.500 0.037 0.000 2.091 20 R HA -0.166 4.171 4.340 -0.004 0.000 0.238 20 R C 2.029 178.226 176.300 -0.171 0.000 1.136 20 R CA 1.258 57.363 56.100 0.009 0.000 0.959 20 R CB -0.308 30.045 30.300 0.089 0.000 0.856 20 R HN 0.214 nan 8.270 nan 0.000 0.437 21 F N 0.296 119.866 119.950 -0.633 0.000 2.102 21 F HA -0.219 4.305 4.527 -0.004 0.000 0.298 21 F C 1.609 177.158 175.800 -0.420 0.000 1.105 21 F CA 1.329 58.696 58.000 -1.055 0.000 1.239 21 F CB -0.606 37.688 39.000 -1.176 0.000 0.991 21 F HN -0.005 nan 8.300 nan 0.000 0.474 22 Y N 0.870 120.966 120.300 -0.340 0.000 2.114 22 Y HA -0.267 4.282 4.550 -0.003 0.000 0.282 22 Y C 2.597 178.385 175.900 -0.186 0.000 1.165 22 Y CA 2.021 59.991 58.100 -0.217 0.000 1.148 22 Y CB -1.279 37.199 38.460 0.030 0.000 0.972 22 Y HN 0.070 nan 8.280 nan 0.000 0.504 23 K N 0.640 121.060 120.400 0.033 0.000 2.097 23 K HA -0.154 4.163 4.320 -0.004 0.000 0.206 23 K C 2.298 178.863 176.600 -0.058 0.000 1.049 23 K CA 1.708 57.995 56.287 0.001 0.000 0.933 23 K CB -0.595 31.917 32.500 0.019 0.000 0.717 23 K HN 0.339 nan 8.250 nan 0.000 0.442 24 S N 0.225 115.839 115.700 -0.145 0.000 2.368 24 S HA -0.133 4.335 4.470 -0.004 0.000 0.225 24 S C 2.049 176.540 174.600 -0.183 0.000 1.030 24 S CA 1.263 59.381 58.200 -0.136 0.000 0.999 24 S CB -0.653 62.475 63.200 -0.119 0.000 0.844 24 S HN 0.329 nan 8.310 nan 0.000 0.459 25 L N 0.668 121.691 121.223 -0.335 0.000 2.046 25 L HA -0.022 4.316 4.340 -0.004 0.000 0.208 25 L C 2.698 179.552 176.870 -0.027 0.000 1.077 25 L CA 1.400 56.072 54.840 -0.280 0.000 0.747 25 L CB -0.660 41.077 42.059 -0.538 0.000 0.896 25 L HN 0.322 nan 8.230 nan 0.000 0.432 26 I N -0.044 120.558 120.570 0.053 0.000 2.179 26 I HA -0.297 3.870 4.170 -0.004 0.000 0.242 26 I C 2.095 178.224 176.117 0.019 0.000 1.088 26 I CA 1.294 62.637 61.300 0.071 0.000 1.357 26 I CB -0.419 37.598 38.000 0.030 0.000 1.051 26 I HN 0.260 nan 8.210 nan 0.000 0.409 27 D N 0.747 121.145 120.400 -0.003 0.000 2.178 27 D HA -0.131 4.506 4.640 -0.004 0.000 0.201 27 D C 2.028 178.327 176.300 -0.001 0.000 0.980 27 D CA 1.105 55.103 54.000 -0.003 0.000 0.842 27 D CB -0.197 40.602 40.800 -0.002 0.000 0.948 27 D HN 0.324 nan 8.370 nan 0.000 0.472 28 R N -0.353 120.143 120.500 -0.008 0.000 2.334 28 R HA 0.206 4.544 4.340 -0.004 0.000 0.220 28 R C 1.039 177.341 176.300 0.003 0.000 0.917 28 R CA 0.359 56.456 56.100 -0.004 0.000 1.073 28 R CB 0.403 30.695 30.300 -0.013 0.000 1.056 28 R HN 0.057 nan 8.270 nan 0.000 0.506 29 G N 1.476 110.286 108.800 0.016 0.000 2.283 29 G HA2 -0.264 3.694 3.960 -0.004 0.000 0.280 29 G HA3 -0.264 3.694 3.960 -0.004 0.000 0.280 29 G C 0.205 175.129 174.900 0.041 0.000 1.029 29 G CA 0.229 45.349 45.100 0.032 0.000 0.840 29 G HN 0.152 nan 8.290 nan 0.000 0.505 30 V N 0.452 120.383 119.914 0.029 0.000 2.686 30 V HA 0.228 4.345 4.120 -0.004 0.000 0.295 30 V C 0.962 177.097 176.094 0.068 0.000 1.055 30 V CA -0.965 61.333 62.300 -0.002 0.000 1.050 30 V CB 1.182 32.942 31.823 -0.105 0.000 0.984 30 V HN 0.388 nan 8.190 nan 0.000 0.482 31 N N 2.173 120.908 118.700 0.060 0.000 2.492 31 N HA 0.156 4.893 4.740 -0.004 0.000 0.260 31 N C -0.389 175.188 175.510 0.112 0.000 1.215 31 N CA 0.036 53.163 53.050 0.127 0.000 0.923 31 N CB 0.330 38.861 38.487 0.074 0.000 1.092 31 N HN 0.506 nan 8.380 nan 0.000 0.448 32 F N 0.710 120.667 119.950 0.011 0.000 2.752 32 F HA 0.123 4.648 4.527 -0.003 0.000 0.332 32 F C 1.030 176.820 175.800 -0.016 0.000 1.188 32 F CA -0.538 57.455 58.000 -0.011 0.000 1.296 32 F CB -0.631 38.330 39.000 -0.065 0.000 1.526 32 F HN 0.189 nan 8.300 nan 0.000 0.576 33 S N -0.722 115.027 115.700 0.082 0.000 2.617 33 S HA 0.454 4.921 4.470 -0.004 0.000 0.283 33 S C 1.285 175.900 174.600 0.026 0.000 1.189 33 S CA -0.824 57.408 58.200 0.053 0.000 1.036 33 S CB 1.371 64.594 63.200 0.039 0.000 1.014 33 S HN 0.405 nan 8.310 nan 0.000 0.522 34 L N 0.635 121.875 121.223 0.028 0.000 1.971 34 L HA -0.170 4.167 4.340 -0.004 0.000 0.215 34 L C 2.174 179.052 176.870 0.012 0.000 1.072 34 L CA 1.789 56.642 54.840 0.021 0.000 0.758 34 L CB -0.734 41.337 42.059 0.020 0.000 0.889 34 L HN 0.673 nan 8.230 nan 0.000 0.433 35 D N -0.727 119.679 120.400 0.011 0.000 2.123 35 D HA -0.149 4.488 4.640 -0.004 0.000 0.196 35 D C 2.175 178.480 176.300 0.007 0.000 0.992 35 D CA 1.705 55.711 54.000 0.009 0.000 0.833 35 D CB -0.271 40.534 40.800 0.010 0.000 0.954 35 D HN 0.305 nan 8.370 nan 0.000 0.455 36 T N 1.129 115.684 114.554 0.001 0.000 2.737 36 T HA -0.051 4.296 4.350 -0.004 0.000 0.265 36 T C 2.252 176.945 174.700 -0.011 0.000 1.038 36 T CA 0.522 62.617 62.100 -0.009 0.000 1.144 36 T CB -0.191 68.663 68.868 -0.024 0.000 0.866 36 T HN 0.148 nan 8.240 nan 0.000 0.434 37 I N 0.998 121.552 120.570 -0.027 0.000 2.163 37 I HA -0.213 3.954 4.170 -0.004 0.000 0.243 37 I C 2.747 178.899 176.117 0.059 0.000 1.085 37 I CA 1.550 62.856 61.300 0.010 0.000 1.347 37 I CB -0.440 37.558 38.000 -0.004 0.000 1.044 37 I HN 0.375 nan 8.210 nan 0.000 0.408 38 E N 1.600 121.812 120.200 0.019 0.000 2.038 38 E HA -0.319 4.028 4.350 -0.004 0.000 0.195 38 E C 2.278 178.884 176.600 0.010 0.000 1.000 38 E CA 1.762 58.162 56.400 0.001 0.000 0.803 38 E CB -0.060 29.640 29.700 -0.001 0.000 0.750 38 E HN 0.314 nan 8.360 nan 0.000 0.448 39 K N 0.061 120.476 120.400 0.024 0.000 2.057 39 K HA -0.184 4.133 4.320 -0.004 0.000 0.207 39 K C 2.070 178.710 176.600 0.066 0.000 1.049 39 K CA 1.486 57.794 56.287 0.034 0.000 0.931 39 K CB 0.056 32.574 32.500 0.029 0.000 0.714 39 K HN 0.088 nan 8.250 nan 0.000 0.440 40 E N 0.818 121.079 120.200 0.101 0.000 2.110 40 E HA -0.187 4.160 4.350 -0.004 0.000 0.193 40 E C 1.996 178.754 176.600 0.263 0.000 0.988 40 E CA 0.742 57.263 56.400 0.201 0.000 0.804 40 E CB -0.177 29.645 29.700 0.203 0.000 0.745 40 E HN 0.248 nan 8.360 nan 0.000 0.458 41 L N 0.930 122.180 121.223 0.044 0.000 2.072 41 L HA -0.068 4.270 4.340 -0.004 0.000 0.205 41 L C 2.210 179.036 176.870 -0.073 0.000 1.079 41 L CA 1.219 55.847 54.840 -0.352 0.000 0.752 41 L CB -0.424 41.308 42.059 -0.545 0.000 0.906 41 L HN 0.020 nan 8.230 nan 0.000 0.436 42 I N -1.192 119.368 120.570 -0.016 0.000 2.208 42 I HA -0.342 3.825 4.170 -0.004 0.000 0.245 42 I C 2.680 178.835 176.117 0.064 0.000 1.097 42 I CA 1.623 62.934 61.300 0.020 0.000 1.363 42 I CB -0.559 37.449 38.000 0.013 0.000 1.051 42 I HN 0.339 nan 8.210 nan 0.000 0.413 43 S N 0.467 116.225 115.700 0.096 0.000 2.368 43 S HA -0.220 4.248 4.470 -0.004 0.000 0.225 43 S C 2.042 176.739 174.600 0.162 0.000 1.030 43 S CA 1.283 59.553 58.200 0.117 0.000 0.999 43 S CB -0.427 62.848 63.200 0.125 0.000 0.844 43 S HN 0.421 nan 8.310 nan 0.000 0.459 44 F N 1.414 121.401 119.950 0.062 0.000 2.216 44 F HA -0.073 4.452 4.527 -0.004 0.000 0.300 44 F C 2.298 178.164 175.800 0.111 0.000 1.085 44 F CA 1.086 59.133 58.000 0.079 0.000 1.326 44 F CB -0.492 38.557 39.000 0.081 0.000 1.027 44 F HN 0.293 nan 8.300 nan 0.000 0.497 45 c N -0.026 118.690 118.600 0.193 0.000 2.539 45 c HA 0.045 4.613 4.570 -0.004 0.000 0.268 45 c C 2.698 176.812 174.090 0.041 0.000 1.395 45 c CA -0.032 56.381 56.329 0.140 0.000 1.757 45 c CB -1.534 41.047 42.510 0.118 0.000 1.851 45 c HN 0.478 nan 8.230 nan 0.000 0.545 46 L N 0.665 121.903 121.223 0.025 0.000 1.990 46 L HA -0.194 4.144 4.340 -0.004 0.000 0.213 46 L C 1.719 178.583 176.870 -0.010 0.000 1.072 46 L CA 1.603 56.447 54.840 0.007 0.000 0.755 46 L CB -0.456 41.609 42.059 0.011 0.000 0.889 46 L HN 0.243 nan 8.230 nan 0.000 0.432 47 D N -0.640 119.743 120.400 -0.027 0.000 2.319 47 D HA 0.012 4.649 4.640 -0.004 0.000 0.230 47 D C 0.622 176.908 176.300 -0.023 0.000 1.094 47 D CA 0.165 54.149 54.000 -0.027 0.000 0.856 47 D CB -0.151 40.629 40.800 -0.034 0.000 0.915 47 D HN 0.346 nan 8.370 nan 0.000 0.517 48 T N -1.729 112.813 114.554 -0.019 0.000 2.913 48 T HA 0.393 4.740 4.350 -0.004 0.000 0.297 48 T C 0.325 175.010 174.700 -0.024 0.000 1.029 48 T CA -0.474 61.617 62.100 -0.014 0.000 1.104 48 T CB 1.933 70.786 68.868 -0.024 0.000 0.964 48 T HN -0.164 nan 8.240 nan 0.000 0.532 49 K N 0.731 121.122 120.400 -0.015 0.000 2.444 49 K HA 0.633 4.950 4.320 -0.004 0.000 0.252 49 K C 0.978 177.564 176.600 -0.023 0.000 0.993 49 K CA -0.650 55.626 56.287 -0.018 0.000 0.847 49 K CB 1.798 34.298 32.500 0.000 0.000 1.340 49 K HN 0.949 nan 8.250 nan 0.000 0.446 50 G N 1.796 110.576 108.800 -0.033 0.000 2.651 50 G HA2 -0.356 3.602 3.960 -0.004 0.000 0.315 50 G HA3 -0.356 3.602 3.960 -0.004 0.000 0.315 50 G C 0.741 175.592 174.900 -0.082 0.000 1.258 50 G CA 0.475 45.552 45.100 -0.038 0.000 1.002 50 G HN 0.553 nan 8.290 nan 0.000 0.551 51 K N 1.079 121.417 120.400 -0.103 0.000 2.097 51 K HA -0.024 4.294 4.320 -0.004 0.000 0.206 51 K C 2.479 178.930 176.600 -0.248 0.000 1.049 51 K CA 1.890 58.054 56.287 -0.204 0.000 0.933 51 K CB -0.468 31.803 32.500 -0.383 0.000 0.717 51 K HN 0.760 nan 8.250 nan 0.000 0.442 52 E N 0.521 120.591 120.200 -0.217 0.000 2.150 52 E HA -0.160 4.188 4.350 -0.004 0.000 0.193 52 E C 1.843 178.258 176.600 -0.309 0.000 0.985 52 E CA 0.875 57.084 56.400 -0.319 0.000 0.814 52 E CB -0.125 29.477 29.700 -0.163 0.000 0.752 52 E HN 0.279 nan 8.360 nan 0.000 0.466 53 N N 1.120 119.714 118.700 -0.176 0.000 2.216 53 N HA -0.147 4.590 4.740 -0.004 0.000 0.183 53 N C 1.776 177.193 175.510 -0.156 0.000 1.017 53 N CA 0.887 53.853 53.050 -0.140 0.000 0.861 53 N CB 0.090 38.520 38.487 -0.096 0.000 0.986 53 N HN -0.040 nan 8.380 nan 0.000 0.428 54 R N -0.214 120.177 120.500 -0.181 0.000 2.081 54 R HA -0.116 4.222 4.340 -0.004 0.000 0.235 54 R C 2.010 178.174 176.300 -0.228 0.000 1.131 54 R CA 1.234 57.191 56.100 -0.239 0.000 0.960 54 R CB -0.443 29.738 30.300 -0.198 0.000 0.856 54 R HN 0.312 nan 8.270 nan 0.000 0.436 55 L N 0.554 121.690 121.223 -0.145 0.000 2.042 55 L HA -0.215 4.122 4.340 -0.004 0.000 0.210 55 L C 2.158 178.958 176.870 -0.117 0.000 1.076 55 L CA 1.762 56.554 54.840 -0.080 0.000 0.749 55 L CB -0.743 41.146 42.059 -0.284 0.000 0.893 55 L HN 0.252 nan 8.230 nan 0.000 0.432 56 c N -1.112 117.368 118.600 -0.200 0.000 2.413 56 c HA -0.203 4.365 4.570 -0.004 0.000 0.276 56 c C 2.610 176.660 174.090 -0.067 0.000 1.248 56 c CA 0.984 57.243 56.329 -0.116 0.000 1.742 56 c CB -1.255 41.203 42.510 -0.088 0.000 2.017 56 c HN 0.750 nan 8.230 nan 0.000 0.481 57 Y N 0.255 120.437 120.300 -0.196 0.000 2.145 57 Y HA -0.231 4.316 4.550 -0.004 0.000 0.286 57 Y C 2.194 178.010 175.900 -0.141 0.000 1.145 57 Y CA 1.715 59.690 58.100 -0.209 0.000 1.148 57 Y CB -0.771 37.489 38.460 -0.334 0.000 0.981 57 Y HN 0.407 nan 8.280 nan 0.000 0.507 58 Y N 0.189 120.380 120.300 -0.183 0.000 2.483 58 Y HA -0.132 4.416 4.550 -0.004 0.000 0.291 58 Y C 2.004 177.767 175.900 -0.228 0.000 1.143 58 Y CA 0.988 58.940 58.100 -0.246 0.000 1.289 58 Y CB -0.612 37.803 38.460 -0.076 0.000 0.983 58 Y HN 0.206 nan 8.280 nan 0.000 0.556 59 L N -1.464 119.731 121.223 -0.046 0.000 2.591 59 L HA 0.198 4.536 4.340 -0.004 0.000 0.228 59 L C 1.718 178.522 176.870 -0.110 0.000 1.133 59 L CA 0.710 55.511 54.840 -0.064 0.000 0.880 59 L CB -0.373 41.658 42.059 -0.046 0.000 1.033 59 L HN 0.360 nan 8.230 nan 0.000 0.450 60 G N 0.111 108.803 108.800 -0.180 0.000 2.141 60 G HA2 -0.283 3.674 3.960 -0.004 0.000 0.242 60 G HA3 -0.283 3.674 3.960 -0.004 0.000 0.242 60 G C 0.575 175.413 174.900 -0.104 0.000 0.982 60 G CA 0.219 45.221 45.100 -0.163 0.000 0.662 60 G HN 0.439 nan 8.290 nan 0.000 0.527 61 A N -0.281 122.487 122.820 -0.087 0.000 2.535 61 A HA 0.675 4.993 4.320 -0.004 0.000 0.273 61 A C 1.093 178.668 177.584 -0.015 0.000 1.267 61 A CA 1.417 53.426 52.037 -0.046 0.000 0.940 61 A CB 0.104 19.077 19.000 -0.045 0.000 1.101 61 A HN 1.537 nan 8.150 nan 0.000 0.521 62 T N -4.187 110.365 114.554 -0.002 0.000 2.942 62 T HA 0.419 4.766 4.350 -0.004 0.000 0.289 62 T C 0.719 175.437 174.700 0.029 0.000 1.044 62 T CA -0.680 61.434 62.100 0.024 0.000 1.023 62 T CB 1.418 70.319 68.868 0.054 0.000 1.123 62 T HN 0.108 nan 8.240 nan 0.000 0.512 63 K N 0.488 120.902 120.400 0.024 0.000 2.103 63 K HA -0.121 4.197 4.320 -0.004 0.000 0.207 63 K C 1.198 177.818 176.600 0.034 0.000 1.048 63 K CA 1.867 58.165 56.287 0.019 0.000 0.930 63 K CB -0.235 32.270 32.500 0.009 0.000 0.716 63 K HN 0.783 nan 8.250 nan 0.000 0.444 64 D N -0.256 120.179 120.400 0.059 0.000 2.325 64 D HA 0.080 4.717 4.640 -0.004 0.000 0.225 64 D C 0.186 176.601 176.300 0.191 0.000 1.096 64 D CA -0.124 53.928 54.000 0.086 0.000 0.844 64 D CB 0.045 40.866 40.800 0.036 0.000 0.925 64 D HN 0.051 nan 8.370 nan 0.000 0.513 65 A N 0.105 123.008 122.820 0.138 0.000 2.261 65 A HA 0.751 5.068 4.320 -0.004 0.000 0.323 65 A C -0.078 177.480 177.584 -0.042 0.000 1.107 65 A CA -0.473 51.577 52.037 0.020 0.000 0.883 65 A CB 0.927 19.847 19.000 -0.133 0.000 1.251 65 A HN 0.258 nan 8.150 nan 0.000 0.502 66 A N 0.350 123.094 122.820 -0.126 0.000 2.302 66 A HA 0.463 4.780 4.320 -0.004 0.000 0.295 66 A C 1.314 178.856 177.584 -0.070 0.000 1.235 66 A CA 0.285 52.278 52.037 -0.074 0.000 0.876 66 A CB -0.586 18.368 19.000 -0.077 0.000 1.133 66 A HN 1.502 nan 8.150 nan 0.000 0.533 67 T N 0.739 115.269 114.554 -0.040 0.000 2.897 67 T HA -0.211 4.136 4.350 -0.004 0.000 0.271 67 T C 1.621 176.302 174.700 -0.033 0.000 1.084 67 T CA 1.671 63.750 62.100 -0.034 0.000 1.123 67 T CB -0.286 68.570 68.868 -0.020 0.000 0.865 67 T HN 0.687 nan 8.240 nan 0.000 0.496 68 K N 0.887 121.269 120.400 -0.031 0.000 2.032 68 K HA -0.034 4.283 4.320 -0.004 0.000 0.209 68 K C 2.242 178.821 176.600 -0.035 0.000 1.048 68 K CA 1.597 57.868 56.287 -0.026 0.000 0.927 68 K CB -0.363 32.125 32.500 -0.021 0.000 0.712 68 K HN 0.460 nan 8.250 nan 0.000 0.441 69 I N 0.969 121.507 120.570 -0.053 0.000 2.315 69 I HA -0.252 3.916 4.170 -0.004 0.000 0.248 69 I C 2.262 178.344 176.117 -0.059 0.000 1.117 69 I CA 0.377 61.640 61.300 -0.062 0.000 1.404 69 I CB -0.163 37.778 38.000 -0.098 0.000 1.071 69 I HN 0.204 nan 8.210 nan 0.000 0.419 70 L N 0.331 121.517 121.223 -0.062 0.000 2.079 70 L HA -0.205 4.133 4.340 -0.004 0.000 0.210 70 L C 2.545 179.394 176.870 -0.036 0.000 1.081 70 L CA 1.836 56.643 54.840 -0.055 0.000 0.752 70 L CB -0.593 41.435 42.059 -0.052 0.000 0.896 70 L HN 0.069 nan 8.230 nan 0.000 0.433 71 S N -0.630 115.054 115.700 -0.026 0.000 2.383 71 S HA -0.120 4.347 4.470 -0.004 0.000 0.227 71 S C 1.699 176.294 174.600 -0.008 0.000 1.026 71 S CA 1.072 59.264 58.200 -0.013 0.000 0.981 71 S CB -0.257 62.937 63.200 -0.010 0.000 0.818 71 S HN 0.506 nan 8.310 nan 0.000 0.472 72 E N 0.700 120.892 120.200 -0.014 0.000 2.274 72 E HA -0.008 4.339 4.350 -0.004 0.000 0.194 72 E C 2.007 178.605 176.600 -0.004 0.000 0.996 72 E CA 0.480 56.874 56.400 -0.009 0.000 0.840 72 E CB -0.170 29.521 29.700 -0.015 0.000 0.772 72 E HN 0.362 nan 8.360 nan 0.000 0.491 73 V N 1.095 121.000 119.914 -0.014 0.000 2.426 73 V HA -0.139 3.978 4.120 -0.004 0.000 0.242 73 V C 2.574 178.672 176.094 0.006 0.000 1.036 73 V CA 1.984 64.276 62.300 -0.013 0.000 1.044 73 V CB -0.556 31.241 31.823 -0.044 0.000 0.688 73 V HN 0.373 nan 8.190 nan 0.000 0.462 74 T N -1.496 113.059 114.554 0.002 0.000 2.942 74 T HA -0.107 4.241 4.350 -0.004 0.000 0.265 74 T C 1.944 176.671 174.700 0.046 0.000 1.062 74 T CA 0.786 62.900 62.100 0.024 0.000 1.139 74 T CB -0.252 68.621 68.868 0.007 0.000 0.883 74 T HN 0.348 nan 8.240 nan 0.000 0.468 75 R N 1.778 122.298 120.500 0.032 0.000 2.073 75 R HA 0.008 4.346 4.340 -0.004 0.000 0.234 75 R C -0.414 175.917 176.300 0.051 0.000 1.134 75 R CA 1.691 57.812 56.100 0.036 0.000 0.952 75 R CB -1.464 28.850 30.300 0.023 0.000 0.850 75 R HN 0.388 nan 8.270 nan 0.000 0.433 76 P HA -0.107 nan 4.420 nan 0.000 0.218 76 P C 1.072 178.454 177.300 0.137 0.000 1.149 76 P CA 1.413 64.563 63.100 0.083 0.000 0.817 76 P CB -0.005 31.744 31.700 0.082 0.000 0.785 77 M N -0.599 119.106 119.600 0.174 0.000 2.213 77 M HA -0.118 4.359 4.480 -0.004 0.000 0.263 77 M C 2.109 178.551 176.300 0.236 0.000 1.062 77 M CA 1.980 57.476 55.300 0.326 0.000 1.105 77 M CB -0.857 31.927 32.600 0.307 0.000 1.385 77 M HN 0.026 nan 8.290 nan 0.000 0.417 78 S N 0.169 115.939 115.700 0.117 0.000 2.469 78 S HA -0.054 4.413 4.470 -0.004 0.000 0.238 78 S C 1.328 175.854 174.600 -0.123 0.000 0.998 78 S CA 1.009 59.238 58.200 0.048 0.000 0.957 78 S CB -0.796 62.433 63.200 0.049 0.000 0.764 78 S HN 0.467 nan 8.310 nan 0.000 0.514 79 V N -2.919 116.935 119.914 -0.099 0.000 3.214 79 V HA 0.430 4.547 4.120 -0.004 0.000 0.330 79 V C 0.218 176.275 176.094 -0.062 0.000 1.403 79 V CA -0.504 61.740 62.300 -0.094 0.000 1.143 79 V CB -1.673 30.150 31.823 0.001 0.000 1.098 79 V HN 0.559 nan 8.190 nan 0.000 0.463 80 H N -1.174 117.900 119.070 0.007 0.000 2.791 80 H HA -0.199 4.354 4.556 -0.005 0.000 0.302 80 H C 0.503 175.809 175.328 -0.036 0.000 1.198 80 H CA 1.096 57.053 56.048 -0.152 0.000 1.145 80 H CB -1.200 28.344 29.762 -0.363 0.000 1.385 80 H HN 0.709 nan 8.280 nan 0.000 0.409 81 M N 1.965 121.672 119.600 0.178 0.000 2.251 81 M HA 0.089 4.567 4.480 -0.004 0.000 0.343 81 M C -1.863 174.584 176.300 0.245 0.000 1.245 81 M CA -0.611 54.791 55.300 0.170 0.000 1.061 81 M CB 0.565 33.255 32.600 0.149 0.000 1.723 81 M HN -0.160 nan 8.290 nan 0.000 0.449 82 P HA -0.010 nan 4.420 nan 0.000 0.264 82 P C -0.394 177.044 177.300 0.230 0.000 1.183 82 P CA 0.226 63.437 63.100 0.185 0.000 0.763 82 P CB 0.565 32.327 31.700 0.103 0.000 0.807 83 A N 3.628 126.617 122.820 0.281 0.000 1.917 83 A HA -0.260 4.057 4.320 -0.004 0.000 0.219 83 A C 2.011 179.666 177.584 0.117 0.000 1.182 83 A CA 2.089 54.238 52.037 0.186 0.000 0.633 83 A CB -1.266 17.832 19.000 0.163 0.000 0.819 83 A HN 0.532 nan 8.150 nan 0.000 0.448 84 M N -0.061 119.603 119.600 0.106 0.000 2.149 84 M HA -0.133 4.345 4.480 -0.004 0.000 0.261 84 M C 1.774 178.110 176.300 0.060 0.000 1.064 84 M CA 1.912 57.257 55.300 0.074 0.000 1.102 84 M CB -0.418 32.221 32.600 0.065 0.000 1.369 84 M HN 0.391 nan 8.290 nan 0.000 0.408 85 K N -0.419 120.023 120.400 0.070 0.000 2.097 85 K HA -0.044 4.274 4.320 -0.004 0.000 0.205 85 K C 1.902 178.533 176.600 0.051 0.000 1.050 85 K CA 1.557 57.878 56.287 0.057 0.000 0.938 85 K CB -0.312 32.225 32.500 0.063 0.000 0.718 85 K HN 0.400 nan 8.250 nan 0.000 0.442 86 I N 0.792 121.402 120.570 0.067 0.000 2.179 86 I HA -0.362 3.806 4.170 -0.004 0.000 0.242 86 I C 2.368 178.500 176.117 0.025 0.000 1.088 86 I CA 1.016 62.346 61.300 0.049 0.000 1.357 86 I CB -0.501 37.532 38.000 0.056 0.000 1.051 86 I HN 0.247 nan 8.210 nan 0.000 0.409 87 c N 0.656 119.273 118.600 0.028 0.000 2.413 87 c HA -0.128 4.439 4.570 -0.004 0.000 0.276 87 c C 2.718 176.805 174.090 -0.006 0.000 1.248 87 c CA 0.585 56.919 56.329 0.010 0.000 1.742 87 c CB -1.028 41.495 42.510 0.023 0.000 2.017 87 c HN 0.491 nan 8.230 nan 0.000 0.481 88 E N 1.018 121.222 120.200 0.006 0.000 2.110 88 E HA -0.202 4.146 4.350 -0.004 0.000 0.193 88 E C 2.138 178.733 176.600 -0.008 0.000 0.988 88 E CA 0.911 57.310 56.400 -0.002 0.000 0.804 88 E CB -0.488 29.218 29.700 0.009 0.000 0.745 88 E HN 0.669 nan 8.360 nan 0.000 0.458 89 K N 0.916 121.316 120.400 -0.001 0.000 2.026 89 K HA -0.113 4.205 4.320 -0.004 0.000 0.208 89 K C 2.227 178.815 176.600 -0.020 0.000 1.048 89 K CA 0.935 57.219 56.287 -0.005 0.000 0.929 89 K CB -0.079 32.424 32.500 0.005 0.000 0.713 89 K HN 0.097 nan 8.250 nan 0.000 0.439 90 L N 0.657 121.863 121.223 -0.029 0.000 2.217 90 L HA -0.077 4.261 4.340 -0.004 0.000 0.211 90 L C 2.573 179.397 176.870 -0.077 0.000 1.107 90 L CA 0.769 55.578 54.840 -0.051 0.000 0.783 90 L CB -0.368 41.658 42.059 -0.054 0.000 0.919 90 L HN 0.230 nan 8.230 nan 0.000 0.442 91 K N 0.676 121.033 120.400 -0.071 0.000 2.152 91 K HA -0.176 4.141 4.320 -0.004 0.000 0.206 91 K C 1.978 178.536 176.600 -0.069 0.000 1.048 91 K CA 1.090 57.327 56.287 -0.084 0.000 0.933 91 K CB 0.198 32.662 32.500 -0.061 0.000 0.721 91 K HN 0.148 nan 8.250 nan 0.000 0.447 92 K N 0.583 120.954 120.400 -0.047 0.000 2.283 92 K HA -0.089 4.228 4.320 -0.004 0.000 0.202 92 K C 2.015 178.592 176.600 -0.038 0.000 1.048 92 K CA 0.796 57.061 56.287 -0.036 0.000 0.948 92 K CB -0.065 32.421 32.500 -0.023 0.000 0.742 92 K HN 0.263 nan 8.250 nan 0.000 0.458 93 L N 0.328 121.523 121.223 -0.047 0.000 1.995 93 L HA -0.017 4.320 4.340 -0.004 0.000 0.206 93 L C 0.883 177.723 176.870 -0.051 0.000 1.098 93 L CA 0.855 55.670 54.840 -0.041 0.000 0.762 93 L CB -0.206 41.828 42.059 -0.041 0.000 0.900 93 L HN 0.069 nan 8.230 nan 0.000 0.441 94 D N -0.618 119.726 120.400 -0.094 0.000 2.471 94 D HA 0.113 4.751 4.640 -0.004 0.000 0.245 94 D C 0.761 176.931 176.300 -0.217 0.000 1.116 94 D CA -0.098 53.826 54.000 -0.126 0.000 0.853 94 D CB 1.700 42.437 40.800 -0.105 0.000 1.123 94 D HN 0.099 nan 8.370 nan 0.000 0.540 95 S N 3.066 118.677 115.700 -0.149 0.000 2.474 95 S HA -0.227 4.240 4.470 -0.004 0.000 0.235 95 S C 1.603 176.087 174.600 -0.193 0.000 0.997 95 S CA 0.684 58.797 58.200 -0.144 0.000 0.949 95 S CB 0.052 63.203 63.200 -0.083 0.000 0.766 95 S HN 0.427 nan 8.310 nan 0.000 0.517 96 Q N 1.630 121.283 119.800 -0.245 0.000 2.297 96 Q HA 0.019 4.357 4.340 -0.004 0.000 0.208 96 Q C 1.698 177.491 176.000 -0.345 0.000 0.981 96 Q CA 1.462 57.127 55.803 -0.230 0.000 0.876 96 Q CB -0.824 27.840 28.738 -0.124 0.000 0.921 96 Q HN 0.771 nan 8.270 nan 0.000 0.446 97 I N -1.087 119.112 120.570 -0.618 0.000 2.264 97 I HA -0.317 3.850 4.170 -0.004 0.000 0.248 97 I C 1.054 177.066 176.117 -0.173 0.000 1.111 97 I CA 1.216 62.243 61.300 -0.456 0.000 1.382 97 I CB 0.001 37.749 38.000 -0.421 0.000 1.060 97 I HN 0.280 nan 8.210 nan 0.000 0.418 98 c N 1.091 119.604 118.600 -0.147 0.000 2.697 98 c HA 0.147 4.715 4.570 -0.004 0.000 0.267 98 c C 1.988 176.046 174.090 -0.054 0.000 1.278 98 c CA -0.244 56.040 56.329 -0.075 0.000 1.708 98 c CB -0.949 41.525 42.510 -0.060 0.000 1.860 98 c HN 0.488 nan 8.230 nan 0.000 0.589 99 E N 0.613 120.773 120.200 -0.066 0.000 2.472 99 E HA 0.192 4.539 4.350 -0.004 0.000 0.196 99 E C 0.438 177.018 176.600 -0.034 0.000 1.033 99 E CA 0.043 56.418 56.400 -0.041 0.000 0.886 99 E CB 0.088 29.763 29.700 -0.042 0.000 0.944 99 E HN 0.622 nan 8.360 nan 0.000 0.492 100 L N 1.721 122.917 121.223 -0.045 0.000 2.514 100 L HA 0.015 4.352 4.340 -0.004 0.000 0.280 100 L C 0.553 177.374 176.870 -0.080 0.000 1.223 100 L CA 0.887 55.687 54.840 -0.066 0.000 0.864 100 L CB 0.130 42.130 42.059 -0.099 0.000 1.118 100 L HN -0.269 nan 8.230 nan 0.000 0.494 101 K N 2.563 122.913 120.400 -0.083 0.000 2.464 101 K HA 0.418 4.735 4.320 -0.004 0.000 0.253 101 K C -1.306 175.260 176.600 -0.057 0.000 0.933 101 K CA -0.925 55.339 56.287 -0.040 0.000 0.801 101 K CB 2.058 34.572 32.500 0.025 0.000 1.271 101 K HN 0.148 nan 8.250 nan 0.000 0.430 102 Y N 1.439 121.752 120.300 0.020 0.000 2.457 102 Y HA -0.042 4.505 4.550 -0.005 0.000 0.341 102 Y C 1.134 177.041 175.900 0.013 0.000 1.240 102 Y CA 0.122 58.232 58.100 0.016 0.000 1.437 102 Y CB 0.422 38.895 38.460 0.022 0.000 1.328 102 Y HN 0.541 nan 8.280 nan 0.000 0.588 103 E N 2.453 122.758 120.200 0.175 0.000 2.608 103 E HA -0.161 4.187 4.350 -0.004 0.000 0.259 103 E C 0.778 177.431 176.600 0.089 0.000 0.951 103 E CA 0.043 56.502 56.400 0.098 0.000 0.945 103 E CB 0.562 30.308 29.700 0.076 0.000 0.916 103 E HN 0.692 nan 8.360 nan 0.000 0.477 104 K N 2.599 123.035 120.400 0.061 0.000 2.097 104 K HA -0.128 4.189 4.320 -0.004 0.000 0.205 104 K C 0.274 176.895 176.600 0.034 0.000 1.050 104 K CA 1.136 57.451 56.287 0.047 0.000 0.938 104 K CB -0.087 32.435 32.500 0.036 0.000 0.718 104 K HN 0.742 nan 8.250 nan 0.000 0.442 105 T N -0.417 114.155 114.554 0.030 0.000 1.910 105 T HA -0.113 4.235 4.350 -0.004 0.000 0.585 105 T C -0.711 173.998 174.700 0.016 0.000 0.906 105 T CA 0.674 62.787 62.100 0.022 0.000 3.110 105 T CB -1.797 67.084 68.868 0.022 0.000 1.812 105 T HN 0.411 nan 8.240 nan 0.000 0.387 106 L N 0.000 121.231 121.223 0.013 0.000 2.949 106 L HA 0.000 4.337 4.340 -0.004 0.000 0.249 106 L CA 0.000 nan 54.840 nan 0.000 0.813 106 L CB 0.000 nan 42.059 nan 0.000 0.961 106 L HN 0.000 nan 8.230 nan 0.000 0.502