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 3dxr_1_A DATA FIRST_RESID 12 DATA SEQUENCE FQKVVEQKQM KDFMRLYSNL VERcFTDcVN DFTTSKLTNK EQTcIMKcSE DATA SEQUENCE KFLKHSERVG QRFQEQNAA 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 12 F HA 0.000 nan 4.527 nan 0.000 0.000 12 F C 0.000 175.805 175.800 0.008 0.000 0.000 12 F CA 0.000 58.005 58.000 0.008 0.000 0.000 12 F CB 0.000 39.005 39.000 0.008 0.000 0.000 13 Q N -0.752 119.052 119.800 0.007 0.000 2.279 13 Q HA 0.400 4.739 4.340 -0.002 0.000 0.261 13 Q C 1.764 177.768 176.000 0.007 0.000 0.796 13 Q CA 1.807 57.614 55.803 0.007 0.000 0.971 13 Q CB -0.336 28.404 28.738 0.004 0.000 1.179 13 Q HN 2.396 nan 8.270 nan 0.000 0.505 14 K N 0.910 121.313 120.400 0.006 0.000 2.148 14 K HA 0.122 4.441 4.320 -0.002 0.000 0.204 14 K C 2.458 179.063 176.600 0.009 0.000 1.050 14 K CA 1.725 58.015 56.287 0.006 0.000 0.942 14 K CB -1.337 31.166 32.500 0.005 0.000 0.724 14 K HN 1.036 nan 8.250 nan 0.000 0.446 15 V N -1.502 118.418 119.914 0.011 0.000 2.358 15 V HA -0.175 3.944 4.120 -0.002 0.000 0.246 15 V C 2.262 178.367 176.094 0.019 0.000 1.047 15 V CA 1.741 64.050 62.300 0.015 0.000 1.035 15 V CB -0.813 31.020 31.823 0.015 0.000 0.658 15 V HN 0.215 nan 8.190 nan 0.000 0.452 16 V N 1.222 121.147 119.914 0.018 0.000 2.287 16 V HA -0.208 3.911 4.120 -0.002 0.000 0.248 16 V C 3.342 179.449 176.094 0.021 0.000 1.053 16 V CA 2.770 65.084 62.300 0.022 0.000 1.027 16 V CB -1.476 30.359 31.823 0.019 0.000 0.646 16 V HN 0.769 nan 8.190 nan 0.000 0.447 17 E N -0.404 119.804 120.200 0.014 0.000 2.110 17 E HA -0.283 4.066 4.350 -0.002 0.000 0.193 17 E C 2.151 178.759 176.600 0.013 0.000 0.988 17 E CA 2.163 58.569 56.400 0.009 0.000 0.804 17 E CB -0.919 28.781 29.700 0.001 0.000 0.745 17 E HN 0.782 nan 8.360 nan 0.000 0.458 18 Q N -0.317 119.493 119.800 0.017 0.000 2.049 18 Q HA 0.059 4.398 4.340 -0.002 0.000 0.198 18 Q C 2.666 178.686 176.000 0.033 0.000 0.971 18 Q CA 2.770 58.586 55.803 0.021 0.000 0.833 18 Q CB -1.229 27.520 28.738 0.018 0.000 0.896 18 Q HN 0.862 nan 8.270 nan 0.000 0.434 19 K N 0.045 120.465 120.400 0.034 0.000 2.152 19 K HA -0.086 4.233 4.320 -0.002 0.000 0.206 19 K C 2.429 179.062 176.600 0.055 0.000 1.048 19 K CA 2.296 58.608 56.287 0.042 0.000 0.933 19 K CB -1.554 30.969 32.500 0.039 0.000 0.721 19 K HN 0.896 nan 8.250 nan 0.000 0.447 20 Q N -0.985 118.846 119.800 0.052 0.000 2.119 20 Q HA 0.167 4.506 4.340 -0.002 0.000 0.201 20 Q C 2.738 178.794 176.000 0.093 0.000 0.972 20 Q CA 3.040 58.883 55.803 0.067 0.000 0.847 20 Q CB -1.163 27.601 28.738 0.043 0.000 0.903 20 Q HN 0.962 nan 8.270 nan 0.000 0.433 21 M N 0.913 120.554 119.600 0.068 0.000 2.132 21 M HA 0.117 4.596 4.480 -0.002 0.000 0.263 21 M C 2.642 179.018 176.300 0.127 0.000 1.065 21 M CA 3.144 58.494 55.300 0.083 0.000 1.122 21 M CB -1.911 30.713 32.600 0.040 0.000 1.365 21 M HN 0.832 nan 8.290 nan 0.000 0.411 22 K N 0.920 121.375 120.400 0.092 0.000 2.097 22 K HA -0.010 4.309 4.320 -0.002 0.000 0.206 22 K C 1.982 178.641 176.600 0.100 0.000 1.049 22 K CA 2.542 58.880 56.287 0.086 0.000 0.933 22 K CB -2.329 30.207 32.500 0.059 0.000 0.717 22 K HN 0.901 nan 8.250 nan 0.000 0.442 23 D N -0.371 120.093 120.400 0.106 0.000 2.117 23 D HA -0.092 4.547 4.640 -0.002 0.000 0.197 23 D C 1.865 178.241 176.300 0.126 0.000 0.987 23 D CA 1.379 55.438 54.000 0.098 0.000 0.829 23 D CB -0.447 40.410 40.800 0.095 0.000 0.961 23 D HN 0.514 nan 8.370 nan 0.000 0.460 24 F N 0.240 120.215 119.950 0.041 0.000 2.134 24 F HA 0.025 4.551 4.527 -0.002 0.000 0.299 24 F C 2.542 178.394 175.800 0.088 0.000 1.097 24 F CA 1.457 59.489 58.000 0.052 0.000 1.264 24 F CB -0.153 38.863 39.000 0.026 0.000 1.001 24 F HN 0.044 nan 8.300 nan 0.000 0.479 25 M N -0.091 119.625 119.600 0.193 0.000 2.358 25 M HA -0.158 4.321 4.480 -0.002 0.000 0.264 25 M C 2.462 178.823 176.300 0.101 0.000 1.064 25 M CA 1.508 56.898 55.300 0.149 0.000 1.093 25 M CB -0.639 32.048 32.600 0.145 0.000 1.401 25 M HN 0.230 nan 8.290 nan 0.000 0.440 26 R N 0.941 121.474 120.500 0.055 0.000 2.064 26 R HA -0.095 4.244 4.340 -0.002 0.000 0.228 26 R C 1.963 178.269 176.300 0.010 0.000 1.144 26 R CA 1.604 57.724 56.100 0.033 0.000 0.932 26 R CB -1.641 28.677 30.300 0.030 0.000 0.833 26 R HN 0.362 nan 8.270 nan 0.000 0.429 27 L N -0.329 120.877 121.223 -0.028 0.000 1.963 27 L HA -0.230 4.109 4.340 -0.002 0.000 0.220 27 L C 2.406 179.271 176.870 -0.008 0.000 1.076 27 L CA 2.888 57.722 54.840 -0.011 0.000 0.772 27 L CB -1.125 40.868 42.059 -0.110 0.000 0.892 27 L HN 0.605 nan 8.230 nan 0.000 0.435 28 Y N -0.096 120.060 120.300 -0.241 0.000 2.062 28 Y HA -0.383 4.166 4.550 -0.002 0.000 0.276 28 Y C 2.901 178.754 175.900 -0.080 0.000 1.189 28 Y CA 2.436 60.426 58.100 -0.183 0.000 1.130 28 Y CB -1.100 37.221 38.460 -0.231 0.000 0.959 28 Y HN 0.401 nan 8.280 nan 0.000 0.499 29 S N 0.102 115.695 115.700 -0.178 0.000 2.348 29 S HA -0.212 4.258 4.470 -0.002 0.000 0.221 29 S C 1.829 176.304 174.600 -0.208 0.000 1.033 29 S CA 1.568 59.626 58.200 -0.236 0.000 1.010 29 S CB -0.476 62.696 63.200 -0.046 0.000 0.891 29 S HN 0.669 nan 8.310 nan 0.000 0.442 30 N N 1.316 119.951 118.700 -0.108 0.000 2.223 30 N HA -0.084 4.655 4.740 -0.002 0.000 0.185 30 N C 1.633 177.007 175.510 -0.228 0.000 1.016 30 N CA 0.876 53.863 53.050 -0.104 0.000 0.863 30 N CB -0.637 37.863 38.487 0.023 0.000 0.983 30 N HN 0.326 nan 8.380 nan 0.000 0.429 31 L N 1.156 122.278 121.223 -0.168 0.000 2.027 31 L HA -0.039 4.300 4.340 -0.002 0.000 0.206 31 L C 2.087 178.804 176.870 -0.255 0.000 1.074 31 L CA 1.197 55.903 54.840 -0.223 0.000 0.745 31 L CB -0.689 41.385 42.059 0.025 0.000 0.898 31 L HN -0.141 nan 8.230 nan 0.000 0.433 32 V N 0.042 119.778 119.914 -0.297 0.000 2.287 32 V HA -0.340 3.779 4.120 -0.002 0.000 0.248 32 V C 2.611 178.615 176.094 -0.150 0.000 1.053 32 V CA 2.168 64.309 62.300 -0.265 0.000 1.027 32 V CB -0.785 30.778 31.823 -0.433 0.000 0.646 32 V HN 0.628 nan 8.190 nan 0.000 0.447 33 E N 0.130 120.226 120.200 -0.173 0.000 2.110 33 E HA -0.295 4.054 4.350 -0.002 0.000 0.193 33 E C 2.333 178.882 176.600 -0.085 0.000 0.988 33 E CA 1.391 57.733 56.400 -0.095 0.000 0.804 33 E CB -0.055 29.576 29.700 -0.113 0.000 0.745 33 E HN 0.415 nan 8.360 nan 0.000 0.458 34 R N 0.401 120.768 120.500 -0.223 0.000 2.070 34 R HA -0.103 4.236 4.340 -0.002 0.000 0.233 34 R C 2.185 178.376 176.300 -0.182 0.000 1.137 34 R CA 2.215 58.139 56.100 -0.294 0.000 0.945 34 R CB -1.033 28.868 30.300 -0.665 0.000 0.845 34 R HN 0.298 nan 8.270 nan 0.000 0.430 35 c N -0.179 118.331 118.600 -0.149 0.000 2.464 35 c HA 0.121 4.690 4.570 -0.002 0.000 0.278 35 c C 2.360 176.445 174.090 -0.008 0.000 1.375 35 c CA 0.020 56.304 56.329 -0.075 0.000 1.761 35 c CB -1.318 41.159 42.510 -0.055 0.000 1.944 35 c HN 0.539 nan 8.230 nan 0.000 0.509 36 F N 2.216 122.108 119.950 -0.098 0.000 2.163 36 F HA -0.111 4.415 4.527 -0.002 0.000 0.297 36 F C 2.369 178.152 175.800 -0.028 0.000 1.094 36 F CA 1.861 59.831 58.000 -0.050 0.000 1.290 36 F CB -0.617 38.359 39.000 -0.041 0.000 1.017 36 F HN 0.092 nan 8.300 nan 0.000 0.483 37 T N -0.129 114.453 114.554 0.047 0.000 2.746 37 T HA -0.168 4.181 4.350 -0.002 0.000 0.267 37 T C 1.359 175.996 174.700 -0.106 0.000 1.039 37 T CA 1.731 63.815 62.100 -0.026 0.000 1.142 37 T CB -0.312 68.559 68.868 0.006 0.000 0.866 37 T HN 0.244 nan 8.240 nan 0.000 0.444 38 D N -0.198 120.140 120.400 -0.104 0.000 2.289 38 D HA 0.084 4.723 4.640 -0.002 0.000 0.207 38 D C 1.842 178.067 176.300 -0.125 0.000 0.966 38 D CA 0.444 54.382 54.000 -0.104 0.000 0.868 38 D CB -0.016 40.731 40.800 -0.088 0.000 0.943 38 D HN 0.412 nan 8.370 nan 0.000 0.514 39 c N -0.171 118.331 118.600 -0.162 0.000 2.628 39 c HA 0.188 4.757 4.570 -0.002 0.000 0.393 39 c C 0.953 174.891 174.090 -0.254 0.000 1.328 39 c CA -0.313 55.914 56.329 -0.170 0.000 2.079 39 c CB 0.582 43.019 42.510 -0.123 0.000 2.663 39 c HN -0.048 nan 8.230 nan 0.000 0.557 40 V N 4.580 124.250 119.914 -0.406 0.000 2.322 40 V HA 0.217 4.336 4.120 -0.002 0.000 0.258 40 V C 0.472 176.215 176.094 -0.586 0.000 1.074 40 V CA 0.403 62.366 62.300 -0.561 0.000 0.909 40 V CB -0.093 31.250 31.823 -0.800 0.000 1.090 40 V HN 0.658 nan 8.190 nan 0.000 0.486 41 N N 2.057 120.457 118.700 -0.500 0.000 2.159 41 N HA 0.073 4.812 4.740 -0.002 0.000 0.217 41 N C -0.139 175.078 175.510 -0.488 0.000 1.223 41 N CA -0.282 52.556 53.050 -0.353 0.000 0.896 41 N CB 0.584 38.970 38.487 -0.169 0.000 1.064 41 N HN 0.615 nan 8.380 nan 0.000 0.518 42 D N -0.309 119.649 120.400 -0.737 0.000 2.256 42 D HA 0.366 5.005 4.640 -0.002 0.000 0.240 42 D C -1.173 174.603 176.300 -0.873 0.000 1.062 42 D CA -0.554 53.120 54.000 -0.543 0.000 0.832 42 D CB 0.634 41.251 40.800 -0.306 0.000 1.135 42 D HN 0.071 nan 8.370 nan 0.000 0.484 43 F N 1.881 121.816 119.950 -0.024 0.000 2.841 43 F HA 0.160 4.686 4.527 -0.002 0.000 0.358 43 F C 1.667 177.467 175.800 0.000 0.000 1.261 43 F CA -0.450 57.548 58.000 -0.003 0.000 1.233 43 F CB 0.706 39.712 39.000 0.008 0.000 1.008 43 F HN 0.378 nan 8.300 nan 0.000 0.507 44 T N -3.966 110.621 114.554 0.055 0.000 3.081 44 T HA 0.174 4.524 4.350 -0.002 0.000 0.255 44 T C 0.809 175.532 174.700 0.039 0.000 1.113 44 T CA 0.537 62.664 62.100 0.045 0.000 1.082 44 T CB 0.113 68.986 68.868 0.009 0.000 0.939 44 T HN 0.085 nan 8.240 nan 0.000 0.506 45 T N 0.191 114.765 114.554 0.034 0.000 2.804 45 T HA 0.484 4.833 4.350 -0.002 0.000 0.290 45 T C 0.261 174.999 174.700 0.062 0.000 1.099 45 T CA -0.721 61.399 62.100 0.033 0.000 1.011 45 T CB 2.073 70.943 68.868 0.003 0.000 1.291 45 T HN -0.040 nan 8.240 nan 0.000 0.523 46 S N 0.103 115.837 115.700 0.057 0.000 2.539 46 S HA 0.265 4.734 4.470 -0.002 0.000 0.221 46 S C 0.228 174.865 174.600 0.062 0.000 0.987 46 S CA -0.057 58.190 58.200 0.077 0.000 0.929 46 S CB 0.097 63.335 63.200 0.063 0.000 0.832 46 S HN 0.324 nan 8.310 nan 0.000 0.492 47 K N 1.258 121.678 120.400 0.034 0.000 2.375 47 K HA 0.474 4.793 4.320 -0.002 0.000 0.249 47 K C -0.917 175.682 176.600 -0.001 0.000 0.942 47 K CA -0.664 55.637 56.287 0.024 0.000 0.806 47 K CB 1.879 34.389 32.500 0.017 0.000 1.227 47 K HN 0.061 nan 8.250 nan 0.000 0.430 48 L N 2.650 123.875 121.223 0.003 0.000 2.499 48 L HA 0.022 4.361 4.340 -0.002 0.000 0.273 48 L C 1.350 178.201 176.870 -0.031 0.000 1.195 48 L CA 0.049 54.876 54.840 -0.023 0.000 0.882 48 L CB 0.051 42.109 42.059 -0.003 0.000 1.133 48 L HN 0.838 nan 8.230 nan 0.000 0.483 49 T N -1.126 113.395 114.554 -0.055 0.000 2.753 49 T HA -0.012 4.337 4.350 -0.002 0.000 0.309 49 T C 1.063 175.742 174.700 -0.035 0.000 1.043 49 T CA -0.273 61.799 62.100 -0.047 0.000 0.964 49 T CB 0.650 69.480 68.868 -0.063 0.000 1.206 49 T HN 0.643 nan 8.240 nan 0.000 0.528 50 N N 0.090 118.772 118.700 -0.031 0.000 2.171 50 N HA -0.090 4.649 4.740 -0.002 0.000 0.184 50 N C 1.657 177.150 175.510 -0.028 0.000 1.021 50 N CA 0.787 53.823 53.050 -0.023 0.000 0.854 50 N CB -0.151 38.325 38.487 -0.019 0.000 0.994 50 N HN 0.385 nan 8.380 nan 0.000 0.426 51 K N 1.394 121.771 120.400 -0.038 0.000 2.097 51 K HA -0.090 4.229 4.320 -0.002 0.000 0.206 51 K C 1.820 178.389 176.600 -0.052 0.000 1.049 51 K CA 0.964 57.226 56.287 -0.043 0.000 0.933 51 K CB -0.316 32.153 32.500 -0.051 0.000 0.717 51 K HN 0.437 nan 8.250 nan 0.000 0.442 52 E N 0.817 120.978 120.200 -0.065 0.000 2.150 52 E HA -0.154 4.195 4.350 -0.002 0.000 0.193 52 E C 2.130 178.702 176.600 -0.047 0.000 0.985 52 E CA 0.800 57.154 56.400 -0.077 0.000 0.814 52 E CB 0.038 29.673 29.700 -0.107 0.000 0.752 52 E HN 0.392 nan 8.360 nan 0.000 0.466 53 Q N 0.017 119.800 119.800 -0.029 0.000 2.083 53 Q HA -0.112 4.227 4.340 -0.002 0.000 0.198 53 Q C 2.476 178.472 176.000 -0.007 0.000 0.969 53 Q CA 1.813 57.611 55.803 -0.009 0.000 0.838 53 Q CB -0.216 28.521 28.738 -0.002 0.000 0.900 53 Q HN 0.365 nan 8.270 nan 0.000 0.436 54 T N -0.837 113.709 114.554 -0.013 0.000 2.674 54 T HA -0.244 4.105 4.350 -0.002 0.000 0.265 54 T C 2.237 176.930 174.700 -0.011 0.000 1.039 54 T CA 1.213 63.308 62.100 -0.009 0.000 1.150 54 T CB -1.134 67.727 68.868 -0.012 0.000 0.864 54 T HN 0.424 nan 8.240 nan 0.000 0.427 55 c N 1.368 119.953 118.600 -0.024 0.000 2.385 55 c HA -0.060 4.509 4.570 -0.002 0.000 0.275 55 c C 2.715 176.792 174.090 -0.021 0.000 1.207 55 c CA 0.834 57.145 56.329 -0.029 0.000 1.760 55 c CB -1.662 40.817 42.510 -0.051 0.000 2.051 55 c HN 0.659 nan 8.230 nan 0.000 0.467 56 I N 0.217 120.776 120.570 -0.018 0.000 2.454 56 I HA -0.188 3.981 4.170 -0.002 0.000 0.254 56 I C 2.536 178.661 176.117 0.013 0.000 1.156 56 I CA 1.631 62.928 61.300 -0.004 0.000 1.433 56 I CB -0.497 37.506 38.000 0.006 0.000 1.082 56 I HN 0.412 nan 8.210 nan 0.000 0.432 57 M N 1.336 120.945 119.600 0.014 0.000 2.077 57 M HA -0.169 4.310 4.480 -0.002 0.000 0.261 57 M C 2.162 178.479 176.300 0.029 0.000 1.070 57 M CA 1.934 57.249 55.300 0.024 0.000 1.125 57 M CB -0.320 32.291 32.600 0.019 0.000 1.339 57 M HN -0.066 nan 8.290 nan 0.000 0.409 58 K N -0.741 119.671 120.400 0.019 0.000 2.026 58 K HA -0.192 4.127 4.320 -0.002 0.000 0.208 58 K C 2.400 179.021 176.600 0.036 0.000 1.048 58 K CA 1.601 57.902 56.287 0.024 0.000 0.929 58 K CB -1.182 31.325 32.500 0.011 0.000 0.713 58 K HN 0.574 nan 8.250 nan 0.000 0.439 59 c N 1.404 120.020 118.600 0.025 0.000 2.413 59 c HA -0.161 4.408 4.570 -0.002 0.000 0.276 59 c C 2.820 176.961 174.090 0.085 0.000 1.236 59 c CA 1.536 57.885 56.329 0.033 0.000 1.735 59 c CB -0.933 41.570 42.510 -0.012 0.000 2.031 59 c HN 0.417 nan 8.230 nan 0.000 0.474 60 S N 0.152 115.896 115.700 0.074 0.000 2.359 60 S HA -0.257 4.212 4.470 -0.002 0.000 0.223 60 S C 1.812 176.491 174.600 0.131 0.000 1.039 60 S CA 2.031 60.296 58.200 0.109 0.000 1.042 60 S CB -0.620 62.627 63.200 0.078 0.000 0.915 60 S HN 0.860 nan 8.310 nan 0.000 0.439 61 E N 1.175 121.430 120.200 0.091 0.000 2.017 61 E HA -0.262 4.087 4.350 -0.002 0.000 0.193 61 E C 2.069 178.723 176.600 0.090 0.000 0.997 61 E CA 1.525 57.971 56.400 0.077 0.000 0.804 61 E CB -0.173 29.560 29.700 0.054 0.000 0.757 61 E HN 0.285 nan 8.360 nan 0.000 0.448 62 K N 0.022 120.481 120.400 0.098 0.000 2.044 62 K HA -0.212 4.107 4.320 -0.002 0.000 0.210 62 K C 1.924 178.626 176.600 0.169 0.000 1.049 62 K CA 1.763 58.115 56.287 0.109 0.000 0.927 62 K CB -0.661 31.895 32.500 0.092 0.000 0.713 62 K HN 0.212 nan 8.250 nan 0.000 0.443 63 F N 0.812 120.788 119.950 0.042 0.000 2.113 63 F HA -0.024 4.502 4.527 -0.001 0.000 0.297 63 F C 1.666 177.525 175.800 0.099 0.000 1.103 63 F CA 1.328 59.371 58.000 0.072 0.000 1.248 63 F CB -0.275 38.741 39.000 0.027 0.000 0.999 63 F HN -0.006 nan 8.300 nan 0.000 0.475 64 L N 0.247 121.486 121.223 0.026 0.000 2.046 64 L HA -0.241 4.098 4.340 -0.002 0.000 0.208 64 L C 2.828 179.644 176.870 -0.090 0.000 1.077 64 L CA 1.821 56.619 54.840 -0.071 0.000 0.747 64 L CB -1.302 40.772 42.059 0.025 0.000 0.896 64 L HN 0.186 nan 8.230 nan 0.000 0.432 65 K N -0.021 120.367 120.400 -0.020 0.000 1.985 65 K HA -0.284 4.035 4.320 -0.002 0.000 0.210 65 K C 1.881 178.450 176.600 -0.051 0.000 1.047 65 K CA 1.951 58.228 56.287 -0.016 0.000 0.932 65 K CB -1.614 30.901 32.500 0.024 0.000 0.716 65 K HN 0.576 nan 8.250 nan 0.000 0.439 66 H N 0.171 119.173 119.070 -0.113 0.000 2.319 66 H HA -0.105 4.451 4.556 -0.001 0.000 0.297 66 H C 2.367 177.571 175.328 -0.208 0.000 1.097 66 H CA 2.562 58.531 56.048 -0.131 0.000 1.285 66 H CB -0.435 29.259 29.762 -0.113 0.000 1.368 66 H HN 0.414 nan 8.280 nan 0.000 0.495 67 S N -0.881 114.509 115.700 -0.516 0.000 2.419 67 S HA -0.184 4.285 4.470 -0.002 0.000 0.233 67 S C 2.115 176.511 174.600 -0.340 0.000 1.016 67 S CA 1.392 59.257 58.200 -0.557 0.000 0.974 67 S CB -0.359 62.484 63.200 -0.596 0.000 0.786 67 S HN 0.710 nan 8.310 nan 0.000 0.492 68 E N 0.253 120.314 120.200 -0.231 0.000 2.028 68 E HA -0.154 4.195 4.350 -0.002 0.000 0.190 68 E C 2.301 178.828 176.600 -0.121 0.000 0.984 68 E CA 0.791 57.113 56.400 -0.131 0.000 0.800 68 E CB -0.188 29.466 29.700 -0.076 0.000 0.758 68 E HN 0.321 nan 8.360 nan 0.000 0.448 69 R N 0.393 120.811 120.500 -0.136 0.000 2.094 69 R HA -0.144 4.195 4.340 -0.002 0.000 0.239 69 R C 2.290 178.521 176.300 -0.114 0.000 1.137 69 R CA 1.826 57.865 56.100 -0.101 0.000 0.943 69 R CB -0.814 29.435 30.300 -0.086 0.000 0.850 69 R HN 0.134 nan 8.270 nan 0.000 0.433 70 V N 0.109 119.889 119.914 -0.222 0.000 2.392 70 V HA -0.179 3.940 4.120 -0.002 0.000 0.249 70 V C 2.243 178.297 176.094 -0.068 0.000 1.059 70 V CA 2.090 64.282 62.300 -0.180 0.000 1.051 70 V CB -1.024 30.594 31.823 -0.342 0.000 0.658 70 V HN 0.696 nan 8.190 nan 0.000 0.455 71 G N -1.051 107.695 108.800 -0.090 0.000 2.422 71 G HA2 -0.244 3.715 3.960 -0.002 0.000 0.218 71 G HA3 -0.244 3.715 3.960 -0.002 0.000 0.218 71 G C 1.468 176.419 174.900 0.085 0.000 1.146 71 G CA 0.706 45.815 45.100 0.014 0.000 0.769 71 G HN 0.562 nan 8.290 nan 0.000 0.547 72 Q N -0.192 119.623 119.800 0.025 0.000 2.046 72 Q HA -0.040 4.299 4.340 -0.002 0.000 0.200 72 Q C 2.860 178.883 176.000 0.039 0.000 0.975 72 Q CA 0.821 56.639 55.803 0.026 0.000 0.836 72 Q CB -0.145 28.594 28.738 0.001 0.000 0.896 72 Q HN 0.186 nan 8.270 nan 0.000 0.428 73 R N 0.256 120.782 120.500 0.043 0.000 2.092 73 R HA -0.094 4.245 4.340 -0.002 0.000 0.231 73 R C 1.994 178.347 176.300 0.088 0.000 1.119 73 R CA 0.916 57.045 56.100 0.049 0.000 0.970 73 R CB -0.916 29.410 30.300 0.044 0.000 0.864 73 R HN 0.271 nan 8.270 nan 0.000 0.440 74 F N 2.567 122.495 119.950 -0.037 0.000 2.202 74 F HA -0.187 4.340 4.527 0.001 0.000 0.301 74 F C 2.050 177.838 175.800 -0.020 0.000 1.082 74 F CA 1.444 59.427 58.000 -0.028 0.000 1.313 74 F CB 0.107 39.086 39.000 -0.035 0.000 1.024 74 F HN -0.050 nan 8.300 nan 0.000 0.495 75 Q N 0.415 120.203 119.800 -0.020 0.000 2.096 75 Q HA -0.109 4.230 4.340 -0.002 0.000 0.197 75 Q C 2.124 178.057 176.000 -0.112 0.000 0.964 75 Q CA 1.525 57.267 55.803 -0.101 0.000 0.838 75 Q CB -0.569 28.163 28.738 -0.010 0.000 0.906 75 Q HN 0.556 nan 8.270 nan 0.000 0.444 76 E N 1.040 121.203 120.200 -0.062 0.000 2.017 76 E HA -0.218 4.131 4.350 -0.002 0.000 0.193 76 E C 2.229 178.782 176.600 -0.078 0.000 0.997 76 E CA 1.593 57.961 56.400 -0.054 0.000 0.804 76 E CB -0.248 29.436 29.700 -0.026 0.000 0.757 76 E HN 0.497 nan 8.360 nan 0.000 0.448 77 Q N 1.206 120.956 119.800 -0.083 0.000 2.437 77 Q HA -0.144 4.195 4.340 -0.002 0.000 0.210 77 Q C 1.531 177.438 176.000 -0.155 0.000 0.972 77 Q CA 1.790 57.539 55.803 -0.090 0.000 0.903 77 Q CB -0.834 27.872 28.738 -0.053 0.000 0.967 77 Q HN 0.205 nan 8.270 nan 0.000 0.486 78 N N -0.365 118.186 118.700 -0.249 0.000 2.333 78 N HA 0.116 4.855 4.740 -0.002 0.000 0.178 78 N C 1.801 177.203 175.510 -0.179 0.000 1.018 78 N CA 1.250 54.112 53.050 -0.313 0.000 0.882 78 N CB -0.184 37.995 38.487 -0.514 0.000 0.984 78 N HN 0.493 nan 8.380 nan 0.000 0.434 79 A N -0.514 122.226 122.820 -0.133 0.000 2.172 79 A HA 0.402 4.721 4.320 -0.002 0.000 0.216 79 A C 1.091 178.635 177.584 -0.067 0.000 1.154 79 A CA 0.909 52.895 52.037 -0.086 0.000 0.701 79 A CB -0.526 18.435 19.000 -0.066 0.000 0.789 79 A HN 0.407 nan 8.150 nan 0.000 0.465 80 A N 0.000 122.778 122.820 -0.070 0.000 2.254 80 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 80 A CA 0.000 52.007 52.037 -0.050 0.000 0.836 80 A CB 0.000 18.975 19.000 -0.042 0.000 0.831 80 A HN 0.000 nan 8.150 nan 0.000 0.486