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 3jxb_1_C DATA FIRST_RESID 2 DATA SEQUENCE NTQLMGERIR ARRKKLKIRQ AALGKMVGVS NVAISQWERS ETEPNGENLL DATA SEQUENCE ALSKALQCSP DYLLKGD 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 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.494 175.510 -0.027 0.000 1.280 2 N CA 0.000 53.054 53.050 0.007 0.000 0.885 2 N CB 0.000 38.504 38.487 0.028 0.000 1.341 3 T N 0.819 115.362 114.554 -0.018 0.000 3.085 3 T HA 0.389 4.746 4.350 0.011 0.000 0.264 3 T C -0.175 174.510 174.700 -0.026 0.000 1.019 3 T CA -0.041 62.046 62.100 -0.022 0.000 0.910 3 T CB 0.041 68.902 68.868 -0.011 0.000 1.059 3 T HN 0.204 nan 8.240 nan 0.000 0.542 4 Q N 0.532 120.313 119.800 -0.033 0.000 2.544 4 Q HA 0.420 4.767 4.340 0.011 0.000 0.194 4 Q C -0.155 175.818 176.000 -0.046 0.000 1.104 4 Q CA -0.217 55.567 55.803 -0.031 0.000 1.131 4 Q CB 0.707 29.428 28.738 -0.028 0.000 1.210 4 Q HN 0.365 nan 8.270 nan 0.000 0.639 5 L N 0.908 122.109 121.223 -0.037 0.000 2.399 5 L HA 0.133 4.480 4.340 0.011 0.000 0.266 5 L C 1.520 178.353 176.870 -0.063 0.000 1.114 5 L CA -0.208 54.607 54.840 -0.042 0.000 0.804 5 L CB 0.305 42.353 42.059 -0.019 0.000 1.146 5 L HN 0.809 nan 8.230 nan 0.000 0.451 6 M N 1.462 121.016 119.600 -0.077 0.000 2.108 6 M HA -0.179 4.308 4.480 0.011 0.000 0.257 6 M C 1.802 178.071 176.300 -0.050 0.000 1.071 6 M CA 2.584 57.825 55.300 -0.099 0.000 1.093 6 M CB -0.345 32.191 32.600 -0.106 0.000 1.345 6 M HN 0.877 nan 8.290 nan 0.000 0.403 7 G N -0.252 108.544 108.800 -0.007 0.000 2.442 7 G HA2 -0.233 3.733 3.960 0.011 0.000 0.219 7 G HA3 -0.233 3.733 3.960 0.011 0.000 0.219 7 G C 1.220 176.141 174.900 0.035 0.000 1.141 7 G CA 1.158 46.283 45.100 0.043 0.000 0.763 7 G HN 0.656 nan 8.290 nan 0.000 0.554 8 E N 0.031 120.237 120.200 0.010 0.000 2.106 8 E HA -0.061 4.296 4.350 0.011 0.000 0.192 8 E C 2.752 179.362 176.600 0.017 0.000 0.984 8 E CA 0.501 56.909 56.400 0.013 0.000 0.806 8 E CB -0.085 29.616 29.700 0.003 0.000 0.750 8 E HN 0.351 nan 8.360 nan 0.000 0.458 9 R N 0.362 120.852 120.500 -0.016 0.000 2.090 9 R HA -0.039 4.307 4.340 0.011 0.000 0.228 9 R C 2.394 178.728 176.300 0.056 0.000 1.110 9 R CA 0.863 56.958 56.100 -0.008 0.000 0.973 9 R CB -0.210 29.971 30.300 -0.198 0.000 0.869 9 R HN 0.183 nan 8.270 nan 0.000 0.440 10 I N 0.333 120.929 120.570 0.043 0.000 2.179 10 I HA -0.300 3.877 4.170 0.011 0.000 0.242 10 I C 2.777 178.950 176.117 0.092 0.000 1.088 10 I CA 1.308 62.660 61.300 0.086 0.000 1.357 10 I CB -0.267 37.803 38.000 0.117 0.000 1.051 10 I HN 0.134 nan 8.210 nan 0.000 0.409 11 R N 1.149 121.695 120.500 0.077 0.000 2.081 11 R HA -0.165 4.182 4.340 0.011 0.000 0.235 11 R C 2.365 178.701 176.300 0.060 0.000 1.131 11 R CA 1.544 57.683 56.100 0.065 0.000 0.960 11 R CB -0.249 30.082 30.300 0.051 0.000 0.856 11 R HN 0.357 nan 8.270 nan 0.000 0.436 12 A N 0.781 123.639 122.820 0.064 0.000 1.902 12 A HA -0.180 4.147 4.320 0.011 0.000 0.217 12 A C 2.160 179.786 177.584 0.070 0.000 1.181 12 A CA 1.504 53.580 52.037 0.064 0.000 0.623 12 A CB -0.449 18.595 19.000 0.074 0.000 0.818 12 A HN 0.242 nan 8.150 nan 0.000 0.443 13 R N -0.164 120.390 120.500 0.091 0.000 2.066 13 R HA -0.034 4.313 4.340 0.011 0.000 0.232 13 R C 2.331 178.669 176.300 0.063 0.000 1.131 13 R CA 1.780 57.930 56.100 0.085 0.000 0.955 13 R CB -0.609 29.761 30.300 0.117 0.000 0.851 13 R HN 0.576 nan 8.270 nan 0.000 0.432 14 R N 0.504 121.044 120.500 0.068 0.000 2.083 14 R HA -0.143 4.204 4.340 0.011 0.000 0.237 14 R C 1.791 178.116 176.300 0.041 0.000 1.137 14 R CA 2.036 58.169 56.100 0.056 0.000 0.951 14 R CB -0.111 30.226 30.300 0.061 0.000 0.851 14 R HN 0.143 nan 8.270 nan 0.000 0.434 15 K N 0.005 120.428 120.400 0.039 0.000 2.097 15 K HA -0.157 4.170 4.320 0.011 0.000 0.205 15 K C 2.113 178.728 176.600 0.026 0.000 1.050 15 K CA 1.291 57.596 56.287 0.029 0.000 0.938 15 K CB -0.048 32.469 32.500 0.028 0.000 0.718 15 K HN -0.034 nan 8.250 nan 0.000 0.442 16 K N 0.970 121.388 120.400 0.029 0.000 2.097 16 K HA -0.092 4.234 4.320 0.011 0.000 0.206 16 K C 1.530 178.140 176.600 0.018 0.000 1.049 16 K CA 0.969 57.269 56.287 0.022 0.000 0.933 16 K CB -0.034 32.480 32.500 0.023 0.000 0.717 16 K HN -0.062 nan 8.250 nan 0.000 0.442 17 L N 1.213 122.449 121.223 0.022 0.000 2.554 17 L HA 0.120 4.467 4.340 0.011 0.000 0.226 17 L C -0.004 176.876 176.870 0.017 0.000 1.137 17 L CA 1.064 55.915 54.840 0.019 0.000 0.863 17 L CB -0.595 41.478 42.059 0.024 0.000 0.985 17 L HN 0.229 nan 8.230 nan 0.000 0.451 18 K N -0.127 120.283 120.400 0.017 0.000 3.125 18 K HA -0.190 4.137 4.320 0.011 0.000 0.268 18 K C -0.219 176.390 176.600 0.014 0.000 1.078 18 K CA 0.354 56.650 56.287 0.014 0.000 0.775 18 K CB -1.772 30.734 32.500 0.011 0.000 1.253 18 K HN 0.250 nan 8.250 nan 0.000 0.486 19 I N 1.452 122.033 120.570 0.018 0.000 2.392 19 I HA 0.279 4.456 4.170 0.011 0.000 0.295 19 I C 0.926 177.052 176.117 0.015 0.000 0.985 19 I CA -1.028 60.282 61.300 0.017 0.000 1.221 19 I CB 1.182 39.197 38.000 0.024 0.000 1.366 19 I HN -0.009 nan 8.210 nan 0.000 0.467 20 R N 4.140 124.644 120.500 0.008 0.000 2.637 20 R HA 0.190 4.537 4.340 0.011 0.000 0.269 20 R C 0.843 177.142 176.300 -0.001 0.000 1.089 20 R CA -0.356 55.746 56.100 0.002 0.000 1.177 20 R CB 0.486 30.784 30.300 -0.003 0.000 1.091 20 R HN 0.654 nan 8.270 nan 0.000 0.540 21 Q N 0.733 120.526 119.800 -0.011 0.000 2.061 21 Q HA -0.163 4.184 4.340 0.011 0.000 0.204 21 Q C 1.922 177.899 176.000 -0.038 0.000 0.984 21 Q CA 2.182 57.970 55.803 -0.026 0.000 0.846 21 Q CB -0.146 28.566 28.738 -0.043 0.000 0.902 21 Q HN 0.734 nan 8.270 nan 0.000 0.421 22 A N 1.066 123.865 122.820 -0.035 0.000 1.902 22 A HA -0.127 4.199 4.320 0.011 0.000 0.217 22 A C 2.300 179.869 177.584 -0.024 0.000 1.181 22 A CA 1.606 53.620 52.037 -0.037 0.000 0.623 22 A CB -0.781 18.201 19.000 -0.030 0.000 0.818 22 A HN 0.407 nan 8.150 nan 0.000 0.443 23 A N -0.590 122.223 122.820 -0.012 0.000 1.902 23 A HA -0.033 4.294 4.320 0.011 0.000 0.217 23 A C 2.120 179.707 177.584 0.005 0.000 1.181 23 A CA 1.732 53.767 52.037 -0.002 0.000 0.623 23 A CB -0.597 18.405 19.000 0.003 0.000 0.818 23 A HN 0.640 nan 8.150 nan 0.000 0.443 24 L N 0.201 121.429 121.223 0.008 0.000 2.046 24 L HA -0.013 4.334 4.340 0.011 0.000 0.208 24 L C 2.411 179.294 176.870 0.021 0.000 1.077 24 L CA 2.219 57.075 54.840 0.027 0.000 0.747 24 L CB -1.176 40.908 42.059 0.041 0.000 0.896 24 L HN 0.315 nan 8.230 nan 0.000 0.432 25 G N -0.737 108.050 108.800 -0.021 0.000 2.476 25 G HA2 -0.362 3.605 3.960 0.011 0.000 0.218 25 G HA3 -0.362 3.605 3.960 0.011 0.000 0.218 25 G C 1.716 176.609 174.900 -0.012 0.000 1.164 25 G CA 1.083 46.154 45.100 -0.048 0.000 0.768 25 G HN 0.345 nan 8.290 nan 0.000 0.560 26 K N -0.229 120.166 120.400 -0.008 0.000 2.063 26 K HA 0.033 4.359 4.320 0.011 0.000 0.208 26 K C 2.649 179.259 176.600 0.017 0.000 1.048 26 K CA 1.368 57.656 56.287 0.003 0.000 0.928 26 K CB -0.248 32.253 32.500 0.000 0.000 0.713 26 K HN 0.341 nan 8.250 nan 0.000 0.442 27 M N -0.615 119.000 119.600 0.026 0.000 2.229 27 M HA -0.135 4.352 4.480 0.011 0.000 0.264 27 M C 1.763 178.094 176.300 0.051 0.000 1.063 27 M CA 1.065 56.386 55.300 0.036 0.000 1.114 27 M CB 0.142 32.765 32.600 0.039 0.000 1.387 27 M HN -0.062 nan 8.290 nan 0.000 0.420 28 V N -0.890 119.066 119.914 0.069 0.000 2.825 28 V HA 0.170 4.297 4.120 0.011 0.000 0.246 28 V C 1.374 177.525 176.094 0.094 0.000 1.068 28 V CA 1.320 63.684 62.300 0.107 0.000 1.088 28 V CB 0.107 32.043 31.823 0.188 0.000 0.733 28 V HN 0.707 nan 8.190 nan 0.000 0.468 29 G N 0.917 109.754 108.800 0.061 0.000 2.141 29 G HA2 -0.110 3.856 3.960 0.011 0.000 0.195 29 G HA3 -0.110 3.856 3.960 0.011 0.000 0.195 29 G C -0.062 174.863 174.900 0.041 0.000 1.012 29 G CA 0.216 45.344 45.100 0.047 0.000 0.696 29 G HN 1.130 nan 8.290 nan 0.000 0.508 30 V N -2.644 117.279 119.914 0.014 0.000 3.160 30 V HA 0.971 5.098 4.120 0.011 0.000 0.310 30 V C 0.664 176.702 176.094 -0.094 0.000 1.181 30 V CA -0.077 62.198 62.300 -0.041 0.000 1.047 30 V CB 1.457 33.228 31.823 -0.087 0.000 1.068 30 V HN 1.560 nan 8.190 nan 0.000 0.441 31 S N 1.529 117.154 115.700 -0.124 0.000 2.593 31 S HA 0.124 4.600 4.470 0.011 0.000 0.269 31 S C 1.186 175.681 174.600 -0.175 0.000 1.334 31 S CA 0.191 58.317 58.200 -0.123 0.000 1.015 31 S CB 0.441 63.576 63.200 -0.109 0.000 0.912 31 S HN 1.250 nan 8.310 nan 0.000 0.541 32 N N 1.282 119.904 118.700 -0.130 0.000 2.205 32 N HA -0.151 4.596 4.740 0.011 0.000 0.186 32 N C 1.407 176.812 175.510 -0.176 0.000 1.015 32 N CA 1.526 54.494 53.050 -0.136 0.000 0.862 32 N CB -1.058 37.377 38.487 -0.086 0.000 0.986 32 N HN 0.444 nan 8.380 nan 0.000 0.429 33 V N 1.507 121.321 119.914 -0.166 0.000 2.358 33 V HA -0.124 4.003 4.120 0.011 0.000 0.246 33 V C 2.941 178.874 176.094 -0.268 0.000 1.047 33 V CA 1.646 63.846 62.300 -0.165 0.000 1.035 33 V CB -1.082 30.672 31.823 -0.116 0.000 0.658 33 V HN 0.515 nan 8.190 nan 0.000 0.452 34 A N 0.435 123.027 122.820 -0.380 0.000 1.883 34 A HA -0.179 4.148 4.320 0.011 0.000 0.217 34 A C 2.147 179.065 177.584 -1.109 0.000 1.186 34 A CA 1.862 53.480 52.037 -0.699 0.000 0.624 34 A CB -0.504 18.064 19.000 -0.720 0.000 0.822 34 A HN 0.399 nan 8.150 nan 0.000 0.444 35 I N -0.066 120.015 120.570 -0.815 0.000 2.163 35 I HA -0.200 3.977 4.170 0.011 0.000 0.243 35 I C 2.762 178.729 176.117 -0.250 0.000 1.085 35 I CA 1.967 62.948 61.300 -0.532 0.000 1.347 35 I CB -1.572 36.279 38.000 -0.249 0.000 1.044 35 I HN 0.428 nan 8.210 nan 0.000 0.408 36 S N 0.329 115.906 115.700 -0.205 0.000 2.359 36 S HA -0.255 4.222 4.470 0.011 0.000 0.224 36 S C 2.002 176.562 174.600 -0.066 0.000 1.035 36 S CA 1.666 59.807 58.200 -0.098 0.000 1.018 36 S CB -0.116 63.030 63.200 -0.089 0.000 0.876 36 S HN 0.509 nan 8.310 nan 0.000 0.448 37 Q N -0.543 119.180 119.800 -0.128 0.000 2.096 37 Q HA -0.131 4.216 4.340 0.011 0.000 0.204 37 Q C 2.054 178.128 176.000 0.124 0.000 0.982 37 Q CA 1.833 57.617 55.803 -0.033 0.000 0.850 37 Q CB -0.287 28.414 28.738 -0.061 0.000 0.901 37 Q HN 0.661 nan 8.270 nan 0.000 0.422 38 W N 1.265 122.563 121.300 -0.004 0.000 2.358 38 W HA -0.124 4.535 4.660 -0.002 0.000 0.303 38 W C 1.815 178.329 176.519 -0.008 0.000 1.208 38 W CA 0.859 58.201 57.345 -0.006 0.000 1.274 38 W CB -0.786 28.671 29.460 -0.005 0.000 1.138 38 W HN 0.293 nan 8.180 nan 0.000 0.515 39 E N -0.230 120.098 120.200 0.213 0.000 2.150 39 E HA -0.134 4.223 4.350 0.011 0.000 0.193 39 E C 1.891 178.539 176.600 0.080 0.000 0.985 39 E CA 0.859 57.334 56.400 0.124 0.000 0.814 39 E CB -0.268 29.481 29.700 0.083 0.000 0.752 39 E HN 0.256 nan 8.360 nan 0.000 0.466 40 R N 0.176 120.718 120.500 0.070 0.000 2.320 40 R HA 0.123 4.470 4.340 0.011 0.000 0.211 40 R C 0.314 176.645 176.300 0.052 0.000 0.931 40 R CA 0.090 56.218 56.100 0.047 0.000 1.071 40 R CB 0.379 30.696 30.300 0.029 0.000 1.025 40 R HN -0.068 nan 8.270 nan 0.000 0.495 41 S N 0.486 116.232 115.700 0.076 0.000 3.521 41 S HA -0.229 4.247 4.470 0.011 0.000 0.328 41 S C 1.015 175.653 174.600 0.064 0.000 1.165 41 S CA 1.305 59.545 58.200 0.066 0.000 0.941 41 S CB -1.109 62.111 63.200 0.034 0.000 0.951 41 S HN 0.652 nan 8.310 nan 0.000 0.539 42 E N 1.167 121.414 120.200 0.077 0.000 2.107 42 E HA -0.065 4.292 4.350 0.011 0.000 0.191 42 E C 0.971 177.621 176.600 0.085 0.000 0.982 42 E CA 1.430 57.868 56.400 0.064 0.000 0.809 42 E CB 0.291 30.021 29.700 0.050 0.000 0.756 42 E HN 0.818 nan 8.360 nan 0.000 0.459 43 T N -2.753 111.889 114.554 0.146 0.000 2.787 43 T HA 0.462 4.819 4.350 0.011 0.000 0.297 43 T C -0.840 173.977 174.700 0.194 0.000 1.221 43 T CA -1.110 61.091 62.100 0.169 0.000 1.006 43 T CB 1.906 70.909 68.868 0.225 0.000 1.328 43 T HN -0.037 nan 8.240 nan 0.000 0.509 44 E N 1.311 121.554 120.200 0.072 0.000 2.256 44 E HA 0.508 4.865 4.350 0.011 0.000 0.267 44 E C -2.619 173.795 176.600 -0.311 0.000 0.892 44 E CA -2.516 53.795 56.400 -0.149 0.000 0.775 44 E CB 1.924 31.543 29.700 -0.136 0.000 1.207 44 E HN 0.513 nan 8.360 nan 0.000 0.420 45 P HA -0.048 nan 4.420 nan 0.000 0.268 45 P C -0.638 176.480 177.300 -0.303 0.000 1.205 45 P CA -0.189 62.429 63.100 -0.804 0.000 0.771 45 P CB 0.428 31.270 31.700 -1.430 0.000 0.858 46 N N 1.087 119.725 118.700 -0.104 0.000 2.285 46 N HA 0.011 4.757 4.740 0.011 0.000 0.262 46 N C 1.646 177.107 175.510 -0.081 0.000 1.299 46 N CA 0.354 53.371 53.050 -0.055 0.000 0.930 46 N CB -1.063 37.433 38.487 0.015 0.000 1.157 46 N HN 0.396 nan 8.380 nan 0.000 0.532 47 G N -0.699 108.072 108.800 -0.048 0.000 2.480 47 G HA2 -0.338 3.628 3.960 0.011 0.000 0.216 47 G HA3 -0.338 3.628 3.960 0.011 0.000 0.216 47 G C 1.143 176.019 174.900 -0.040 0.000 1.200 47 G CA 1.043 46.114 45.100 -0.048 0.000 0.782 47 G HN 0.828 nan 8.290 nan 0.000 0.554 48 E N 0.499 120.690 120.200 -0.014 0.000 2.058 48 E HA -0.184 4.173 4.350 0.011 0.000 0.194 48 E C 2.300 178.903 176.600 0.005 0.000 0.997 48 E CA 1.284 57.686 56.400 0.003 0.000 0.801 48 E CB -0.076 29.636 29.700 0.021 0.000 0.746 48 E HN 0.322 nan 8.360 nan 0.000 0.450 49 N N 0.621 119.325 118.700 0.007 0.000 2.270 49 N HA -0.131 4.615 4.740 0.011 0.000 0.181 49 N C 1.826 177.268 175.510 -0.114 0.000 1.016 49 N CA 0.552 53.618 53.050 0.027 0.000 0.870 49 N CB -0.343 38.235 38.487 0.153 0.000 0.979 49 N HN 0.198 nan 8.380 nan 0.000 0.431 50 L N 1.252 122.359 121.223 -0.195 0.000 2.046 50 L HA -0.012 4.335 4.340 0.011 0.000 0.208 50 L C 1.894 178.698 176.870 -0.109 0.000 1.077 50 L CA 1.366 56.068 54.840 -0.229 0.000 0.747 50 L CB -0.639 41.295 42.059 -0.209 0.000 0.896 50 L HN 0.085 nan 8.230 nan 0.000 0.432 51 L N -0.721 120.465 121.223 -0.062 0.000 2.056 51 L HA -0.137 4.210 4.340 0.011 0.000 0.207 51 L C 2.668 179.536 176.870 -0.004 0.000 1.078 51 L CA 1.128 55.952 54.840 -0.027 0.000 0.749 51 L CB -1.077 40.972 42.059 -0.016 0.000 0.901 51 L HN 0.389 nan 8.230 nan 0.000 0.433 52 A N 0.259 123.085 122.820 0.010 0.000 1.898 52 A HA -0.215 4.112 4.320 0.011 0.000 0.216 52 A C 2.225 179.842 177.584 0.054 0.000 1.181 52 A CA 1.508 53.569 52.037 0.040 0.000 0.620 52 A CB -0.637 18.403 19.000 0.066 0.000 0.819 52 A HN 0.327 nan 8.150 nan 0.000 0.442 53 L N 0.055 121.309 121.223 0.052 0.000 2.046 53 L HA -0.124 4.223 4.340 0.011 0.000 0.208 53 L C 2.462 179.361 176.870 0.048 0.000 1.077 53 L CA 2.621 57.508 54.840 0.077 0.000 0.747 53 L CB -0.578 41.500 42.059 0.030 0.000 0.896 53 L HN 0.280 nan 8.230 nan 0.000 0.432 54 S N -0.435 115.274 115.700 0.015 0.000 2.382 54 S HA -0.188 4.289 4.470 0.011 0.000 0.228 54 S C 1.895 176.514 174.600 0.031 0.000 1.027 54 S CA 1.553 59.768 58.200 0.025 0.000 0.991 54 S CB -0.273 62.933 63.200 0.010 0.000 0.823 54 S HN 0.478 nan 8.310 nan 0.000 0.469 55 K N 1.336 121.752 120.400 0.027 0.000 2.097 55 K HA 0.078 4.405 4.320 0.011 0.000 0.205 55 K C 2.400 179.019 176.600 0.032 0.000 1.050 55 K CA 1.058 57.361 56.287 0.025 0.000 0.938 55 K CB -0.284 32.230 32.500 0.022 0.000 0.718 55 K HN 0.322 nan 8.250 nan 0.000 0.442 56 A N 1.167 124.013 122.820 0.044 0.000 1.972 56 A HA -0.085 4.242 4.320 0.011 0.000 0.219 56 A C 1.886 179.498 177.584 0.047 0.000 1.169 56 A CA 1.194 53.260 52.037 0.048 0.000 0.635 56 A CB -0.384 18.656 19.000 0.066 0.000 0.810 56 A HN 0.174 nan 8.150 nan 0.000 0.446 57 L N -1.392 119.863 121.223 0.053 0.000 2.592 57 L HA 0.082 4.429 4.340 0.011 0.000 0.227 57 L C 0.366 177.257 176.870 0.035 0.000 1.127 57 L CA 0.016 54.888 54.840 0.053 0.000 0.884 57 L CB -0.248 41.856 42.059 0.076 0.000 1.065 57 L HN 0.441 nan 8.230 nan 0.000 0.457 58 Q N -0.051 119.764 119.800 0.026 0.000 2.435 58 Q HA -0.232 4.115 4.340 0.011 0.000 0.312 58 Q C -0.638 175.362 176.000 0.001 0.000 1.333 58 Q CA 0.227 56.037 55.803 0.010 0.000 0.883 58 Q CB -1.396 27.343 28.738 0.001 0.000 1.170 58 Q HN 0.505 nan 8.270 nan 0.000 0.443 59 C N -0.062 119.252 119.300 0.023 0.000 2.779 59 C HA 0.630 5.097 4.460 0.011 0.000 0.314 59 C C 0.829 175.850 174.990 0.053 0.000 1.231 59 C CA -0.348 58.691 59.018 0.035 0.000 1.652 59 C CB 1.841 29.663 27.740 0.135 0.000 2.198 59 C HN 0.649 nan 8.230 nan 0.000 0.483 60 S N 1.787 117.527 115.700 0.068 0.000 2.580 60 S HA 0.250 4.727 4.470 0.011 0.000 0.274 60 S C -1.834 172.814 174.600 0.080 0.000 1.329 60 S CA -0.497 57.742 58.200 0.064 0.000 1.036 60 S CB 0.698 63.934 63.200 0.060 0.000 0.919 60 S HN 0.604 nan 8.310 nan 0.000 0.515 61 P HA -0.090 nan 4.420 nan 0.000 0.218 61 P C 0.772 178.072 177.300 -0.001 0.000 1.148 61 P CA 1.165 64.266 63.100 0.001 0.000 0.822 61 P CB -0.029 31.658 31.700 -0.022 0.000 0.784 62 D N -1.704 118.710 120.400 0.022 0.000 2.144 62 D HA -0.175 4.472 4.640 0.011 0.000 0.200 62 D C 1.920 178.236 176.300 0.027 0.000 0.978 62 D CA 0.988 54.996 54.000 0.013 0.000 0.833 62 D CB -0.633 40.181 40.800 0.023 0.000 0.961 62 D HN 0.189 nan 8.370 nan 0.000 0.470 63 Y N 2.047 122.333 120.300 -0.023 0.000 2.097 63 Y HA -0.201 4.357 4.550 0.014 0.000 0.282 63 Y C 2.266 178.152 175.900 -0.023 0.000 1.152 63 Y CA 1.343 59.432 58.100 -0.019 0.000 1.136 63 Y CB -0.537 37.915 38.460 -0.013 0.000 0.975 63 Y HN -0.126 nan 8.280 nan 0.000 0.498 64 L N -0.829 120.310 121.223 -0.141 0.000 1.994 64 L HA -0.229 4.118 4.340 0.011 0.000 0.208 64 L C 2.468 179.200 176.870 -0.230 0.000 1.071 64 L CA 1.401 56.107 54.840 -0.223 0.000 0.745 64 L CB -0.862 41.152 42.059 -0.076 0.000 0.892 64 L HN 0.313 nan 8.230 nan 0.000 0.431 65 L N -0.329 120.800 121.223 -0.157 0.000 2.017 65 L HA -0.201 4.146 4.340 0.011 0.000 0.208 65 L C 2.153 178.940 176.870 -0.138 0.000 1.073 65 L CA 1.995 56.753 54.840 -0.136 0.000 0.745 65 L CB -0.206 41.792 42.059 -0.101 0.000 0.894 65 L HN 0.131 nan 8.230 nan 0.000 0.432 66 K N -2.304 118.012 120.400 -0.139 0.000 2.450 66 K HA 0.348 4.675 4.320 0.011 0.000 0.206 66 K C 0.933 177.454 176.600 -0.132 0.000 1.148 66 K CA 0.557 56.778 56.287 -0.109 0.000 1.014 66 K CB 0.926 33.389 32.500 -0.062 0.000 0.966 66 K HN 0.332 nan 8.250 nan 0.000 0.566 67 G N 3.294 111.953 108.800 -0.235 0.000 2.148 67 G HA2 -0.251 3.716 3.960 0.011 0.000 0.254 67 G HA3 -0.251 3.716 3.960 0.011 0.000 0.254 67 G C -0.356 174.550 174.900 0.010 0.000 0.981 67 G CA 0.844 45.793 45.100 -0.252 0.000 0.670 67 G HN 0.497 nan 8.290 nan 0.000 0.528 68 D N 0.000 120.423 120.400 0.039 0.000 6.856 68 D HA 0.000 4.647 4.640 0.011 0.000 0.175 68 D CA 0.000 54.049 54.000 0.082 0.000 0.868 68 D CB 0.000 40.819 40.800 0.031 0.000 0.688 68 D HN 0.000 nan 8.370 nan 0.000 0.683