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 1hlq_1_B DATA FIRST_RESID 2 DATA SEQUENCE APLVAETDAN AKSLGYVADT TKADKTKYPK HTKDQSCSTC ALYQGKTAPQ DATA SEQUENCE GACPLFAGKE VVAKGWCSAW AKKA 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 A HA 0.000 nan 4.320 nan 0.000 0.000 2 A C 0.000 177.590 177.584 0.010 0.000 0.000 2 A CA 0.000 52.045 52.037 0.013 0.000 0.000 2 A CB 0.000 19.007 19.000 0.011 0.000 0.000 3 P HA 0.349 nan 4.420 nan 0.000 0.267 3 P C -0.738 176.564 177.300 0.004 0.000 1.195 3 P CA 0.136 63.241 63.100 0.009 0.000 0.773 3 P CB 0.060 31.766 31.700 0.010 0.000 0.837 4 L N 1.257 122.483 121.223 0.006 0.000 2.350 4 L HA 0.236 4.577 4.340 0.002 0.000 0.275 4 L C 0.431 177.282 176.870 -0.031 0.000 1.099 4 L CA -1.283 53.554 54.840 -0.005 0.000 0.808 4 L CB 1.082 43.155 42.059 0.024 0.000 1.149 4 L HN 0.156 nan 8.230 nan 0.000 0.442 5 V N 2.570 122.411 119.914 -0.121 0.000 2.694 5 V HA 0.083 4.204 4.120 0.002 0.000 0.306 5 V C 0.731 176.799 176.094 -0.044 0.000 1.054 5 V CA -0.052 62.123 62.300 -0.209 0.000 1.161 5 V CB 0.850 32.222 31.823 -0.751 0.000 0.916 5 V HN 0.877 nan 8.190 nan 0.000 0.490 6 A N 3.712 126.536 122.820 0.008 0.000 2.312 6 A HA 0.504 4.825 4.320 0.002 0.000 0.328 6 A C 0.860 178.523 177.584 0.131 0.000 1.158 6 A CA -0.589 51.493 52.037 0.076 0.000 0.821 6 A CB 0.528 19.562 19.000 0.056 0.000 1.170 6 A HN 0.909 nan 8.150 nan 0.000 0.490 7 E N 0.512 120.805 120.200 0.154 0.000 2.338 7 E HA -0.141 4.210 4.350 0.002 0.000 0.197 7 E C 1.429 178.110 176.600 0.134 0.000 1.007 7 E CA 1.545 58.050 56.400 0.175 0.000 0.849 7 E CB -0.143 29.622 29.700 0.108 0.000 0.774 7 E HN 0.893 nan 8.360 nan 0.000 0.506 8 T N -1.046 113.568 114.554 0.099 0.000 3.067 8 T HA -0.033 4.318 4.350 0.002 0.000 0.257 8 T C 0.553 175.305 174.700 0.085 0.000 1.105 8 T CA -0.190 61.959 62.100 0.081 0.000 1.104 8 T CB -0.030 68.873 68.868 0.058 0.000 0.925 8 T HN -0.149 nan 8.240 nan 0.000 0.498 9 D N 1.867 122.324 120.400 0.096 0.000 2.472 9 D HA 0.326 4.967 4.640 0.002 0.000 0.237 9 D C 1.457 177.822 176.300 0.109 0.000 1.141 9 D CA 0.440 54.497 54.000 0.095 0.000 0.875 9 D CB 1.051 41.914 40.800 0.104 0.000 1.192 9 D HN 0.284 nan 8.370 nan 0.000 0.450 10 A N 3.914 126.783 122.820 0.082 0.000 1.917 10 A HA -0.297 4.024 4.320 0.002 0.000 0.219 10 A C 1.761 179.394 177.584 0.082 0.000 1.182 10 A CA 2.009 54.088 52.037 0.071 0.000 0.633 10 A CB -0.564 18.463 19.000 0.044 0.000 0.819 10 A HN 0.709 nan 8.150 nan 0.000 0.448 11 N N 0.801 119.550 118.700 0.082 0.000 2.188 11 N HA 0.026 4.767 4.740 0.002 0.000 0.184 11 N C 1.568 177.187 175.510 0.182 0.000 1.018 11 N CA 1.893 54.968 53.050 0.042 0.000 0.858 11 N CB -0.913 37.528 38.487 -0.078 0.000 0.989 11 N HN 0.394 nan 8.380 nan 0.000 0.426 12 A N 1.118 124.145 122.820 0.346 0.000 1.877 12 A HA -0.129 4.193 4.320 0.002 0.000 0.216 12 A C 2.169 179.934 177.584 0.301 0.000 1.186 12 A CA 1.616 53.911 52.037 0.430 0.000 0.620 12 A CB -0.612 18.574 19.000 0.311 0.000 0.822 12 A HN 0.338 nan 8.150 nan 0.000 0.443 13 K N -0.510 120.014 120.400 0.207 0.000 2.063 13 K HA -0.131 4.191 4.320 0.002 0.000 0.208 13 K C 2.406 179.105 176.600 0.165 0.000 1.048 13 K CA 1.466 57.854 56.287 0.169 0.000 0.928 13 K CB -0.267 32.304 32.500 0.120 0.000 0.713 13 K HN 0.420 nan 8.250 nan 0.000 0.442 14 S N 0.575 116.354 115.700 0.131 0.000 2.419 14 S HA -0.028 4.443 4.470 0.002 0.000 0.233 14 S C 1.491 176.167 174.600 0.126 0.000 1.016 14 S CA 0.922 59.185 58.200 0.105 0.000 0.974 14 S CB 0.064 63.293 63.200 0.049 0.000 0.786 14 S HN 0.203 nan 8.310 nan 0.000 0.492 15 L N 0.131 121.437 121.223 0.139 0.000 2.693 15 L HA 0.339 4.680 4.340 0.002 0.000 0.235 15 L C 1.332 178.259 176.870 0.094 0.000 1.127 15 L CA 0.281 55.176 54.840 0.092 0.000 0.914 15 L CB 0.109 42.205 42.059 0.062 0.000 1.193 15 L HN 0.431 nan 8.230 nan 0.000 0.502 16 G N 0.193 109.139 108.800 0.243 0.000 2.221 16 G HA2 -0.375 3.587 3.960 0.002 0.000 0.265 16 G HA3 -0.375 3.587 3.960 0.002 0.000 0.265 16 G C 0.073 175.138 174.900 0.275 0.000 1.041 16 G CA 0.017 45.309 45.100 0.319 0.000 0.807 16 G HN 0.369 nan 8.290 nan 0.000 0.502 17 Y N 0.458 120.848 120.300 0.150 0.000 2.610 17 Y HA 0.383 4.935 4.550 0.004 0.000 0.332 17 Y C 0.699 176.660 175.900 0.102 0.000 1.201 17 Y CA 0.293 58.453 58.100 0.099 0.000 1.465 17 Y CB 0.796 39.255 38.460 -0.002 0.000 1.283 17 Y HN 0.783 nan 8.280 nan 0.000 0.563 18 V N 2.905 122.418 119.914 -0.668 0.000 2.876 18 V HA 0.771 4.892 4.120 0.002 0.000 0.312 18 V C 0.286 175.805 176.094 -0.959 0.000 1.085 18 V CA -0.453 61.502 62.300 -0.575 0.000 0.945 18 V CB 1.168 32.864 31.823 -0.212 0.000 1.017 18 V HN 0.934 nan 8.190 nan 0.000 0.428 19 A N 1.391 123.890 122.820 -0.534 0.000 2.206 19 A HA 0.200 4.521 4.320 0.002 0.000 0.211 19 A C 0.690 178.176 177.584 -0.163 0.000 1.158 19 A CA 1.343 53.211 52.037 -0.283 0.000 0.761 19 A CB -0.444 18.519 19.000 -0.061 0.000 0.801 19 A HN 0.996 nan 8.150 nan 0.000 0.473 20 D N -2.104 118.198 120.400 -0.164 0.000 2.575 20 D HA 0.199 4.841 4.640 0.002 0.000 0.250 20 D C 0.691 176.927 176.300 -0.105 0.000 1.279 20 D CA 0.049 53.988 54.000 -0.101 0.000 0.925 20 D CB 1.395 42.148 40.800 -0.079 0.000 1.261 20 D HN -0.080 nan 8.370 nan 0.000 0.567 21 T N 1.534 116.049 114.554 -0.065 0.000 2.897 21 T HA -0.163 4.188 4.350 0.002 0.000 0.271 21 T C 1.727 176.369 174.700 -0.097 0.000 1.084 21 T CA 2.522 64.594 62.100 -0.048 0.000 1.123 21 T CB -0.082 68.783 68.868 -0.004 0.000 0.865 21 T HN 0.583 nan 8.240 nan 0.000 0.496 22 T N -1.288 113.213 114.554 -0.088 0.000 3.051 22 T HA 0.075 4.426 4.350 0.002 0.000 0.269 22 T C 1.569 176.190 174.700 -0.133 0.000 1.127 22 T CA 0.731 62.780 62.100 -0.085 0.000 1.107 22 T CB -0.239 68.588 68.868 -0.068 0.000 0.898 22 T HN 0.429 nan 8.240 nan 0.000 0.517 23 K N 1.023 121.327 120.400 -0.161 0.000 2.372 23 K HA 0.536 4.857 4.320 0.002 0.000 0.200 23 K C 0.833 177.297 176.600 -0.228 0.000 1.022 23 K CA -0.206 55.985 56.287 -0.161 0.000 1.125 23 K CB 0.416 32.850 32.500 -0.110 0.000 0.855 23 K HN 0.443 nan 8.250 nan 0.000 0.524 24 A N 1.946 124.507 122.820 -0.431 0.000 2.520 24 A HA -0.058 4.263 4.320 0.002 0.000 0.235 24 A C -0.080 177.265 177.584 -0.399 0.000 1.065 24 A CA 0.040 51.727 52.037 -0.582 0.000 0.764 24 A CB 0.129 18.176 19.000 -1.589 0.000 1.002 24 A HN 0.179 nan 8.150 nan 0.000 0.502 25 D N 1.165 121.488 120.400 -0.128 0.000 2.402 25 D HA 0.152 4.793 4.640 0.002 0.000 0.235 25 D C 0.881 177.141 176.300 -0.068 0.000 1.226 25 D CA 0.114 54.081 54.000 -0.054 0.000 0.918 25 D CB 0.327 41.146 40.800 0.032 0.000 1.043 25 D HN 0.501 nan 8.370 nan 0.000 0.506 26 K N 1.098 121.416 120.400 -0.136 0.000 2.362 26 K HA -0.088 4.233 4.320 0.002 0.000 0.200 26 K C 1.888 178.447 176.600 -0.068 0.000 1.046 26 K CA 1.106 57.341 56.287 -0.086 0.000 0.952 26 K CB 0.146 32.601 32.500 -0.076 0.000 0.753 26 K HN 0.486 nan 8.250 nan 0.000 0.466 27 T N -0.857 113.641 114.554 -0.094 0.000 2.857 27 T HA -0.078 4.273 4.350 0.002 0.000 0.266 27 T C 1.754 176.359 174.700 -0.159 0.000 1.048 27 T CA 0.901 62.942 62.100 -0.097 0.000 1.139 27 T CB 0.050 68.868 68.868 -0.084 0.000 0.874 27 T HN 0.112 nan 8.240 nan 0.000 0.455 28 K N -0.160 120.059 120.400 -0.301 0.000 2.166 28 K HA 0.133 4.454 4.320 0.002 0.000 0.201 28 K C -0.167 176.099 176.600 -0.556 0.000 1.052 28 K CA 0.617 56.567 56.287 -0.563 0.000 0.969 28 K CB 0.192 32.056 32.500 -1.059 0.000 0.761 28 K HN 0.505 nan 8.250 nan 0.000 0.459 29 Y N 0.863 121.205 120.300 0.071 0.000 2.837 29 Y HA 0.204 4.756 4.550 0.002 0.000 0.356 29 Y C -1.950 173.993 175.900 0.072 0.000 1.035 29 Y CA -2.150 56.028 58.100 0.130 0.000 1.165 29 Y CB 1.000 39.623 38.460 0.271 0.000 1.147 29 Y HN 0.011 nan 8.280 nan 0.000 0.628 30 P HA -0.135 nan 4.420 nan 0.000 0.226 30 P C 0.555 177.914 177.300 0.097 0.000 1.153 30 P CA 1.218 64.368 63.100 0.085 0.000 0.777 30 P CB 0.449 32.179 31.700 0.050 0.000 0.794 31 K N -0.977 119.515 120.400 0.153 0.000 2.404 31 K HA 0.006 4.327 4.320 0.002 0.000 0.194 31 K C 0.787 177.447 176.600 0.101 0.000 1.023 31 K CA -0.271 56.090 56.287 0.124 0.000 1.094 31 K CB -0.458 32.132 32.500 0.149 0.000 0.841 31 K HN 0.347 nan 8.250 nan 0.000 0.523 32 H N 1.718 120.787 119.070 -0.002 0.000 2.948 32 H HA 0.003 4.560 4.556 0.002 0.000 0.351 32 H C -0.056 175.107 175.328 -0.276 0.000 1.079 32 H CA 0.608 56.516 56.048 -0.234 0.000 1.407 32 H CB 0.651 30.040 29.762 -0.622 0.000 1.373 32 H HN 0.038 nan 8.280 nan 0.000 0.605 33 T N 1.027 114.906 114.554 -1.126 0.000 2.883 33 T HA 0.288 4.640 4.350 0.002 0.000 0.296 33 T C 0.491 174.513 174.700 -1.130 0.000 1.117 33 T CA -1.168 60.418 62.100 -0.857 0.000 1.006 33 T CB 1.648 70.251 68.868 -0.442 0.000 1.191 33 T HN 0.722 nan 8.240 nan 0.000 0.508 34 K N 0.112 120.163 120.400 -0.583 0.000 2.504 34 K HA 0.013 4.334 4.320 0.002 0.000 0.195 34 K C 0.829 177.235 176.600 -0.323 0.000 1.036 34 K CA 0.619 56.677 56.287 -0.382 0.000 0.984 34 K CB 0.023 32.410 32.500 -0.188 0.000 0.788 34 K HN 0.541 nan 8.250 nan 0.000 0.488 35 D N 1.300 121.492 120.400 -0.346 0.000 2.347 35 D HA -0.061 4.580 4.640 0.002 0.000 0.215 35 D C 0.132 176.226 176.300 -0.343 0.000 0.976 35 D CA 0.805 54.653 54.000 -0.254 0.000 0.884 35 D CB 0.255 40.942 40.800 -0.188 0.000 0.915 35 D HN 0.317 nan 8.370 nan 0.000 0.526 36 Q N 0.671 120.094 119.800 -0.628 0.000 2.303 36 Q HA 0.380 4.721 4.340 0.002 0.000 0.257 36 Q C -0.078 175.667 176.000 -0.425 0.000 0.941 36 Q CA -0.288 54.899 55.803 -1.026 0.000 0.931 36 Q CB 1.844 29.654 28.738 -1.546 0.000 1.215 36 Q HN -0.021 nan 8.270 nan 0.000 0.437 37 S N -0.119 115.511 115.700 -0.116 0.000 2.615 37 S HA 0.233 4.704 4.470 0.002 0.000 0.269 37 S C 0.501 175.276 174.600 0.291 0.000 1.161 37 S CA -0.823 57.456 58.200 0.133 0.000 0.817 37 S CB 0.595 63.814 63.200 0.033 0.000 1.131 37 S HN 0.739 nan 8.310 nan 0.000 0.467 38 C N 2.026 121.394 119.300 0.113 0.000 2.403 38 C HA -0.092 4.369 4.460 0.002 0.000 0.277 38 C C 3.254 178.053 174.990 -0.319 0.000 1.248 38 C CA 1.639 60.589 59.018 -0.113 0.000 1.762 38 C CB -2.012 25.500 27.740 -0.381 0.000 2.014 38 C HN 1.057 nan 8.230 nan 0.000 0.486 39 S N 1.277 116.815 115.700 -0.270 0.000 2.402 39 S HA -0.207 4.265 4.470 0.002 0.000 0.233 39 S C 1.426 176.104 174.600 0.131 0.000 1.030 39 S CA 2.183 60.334 58.200 -0.081 0.000 1.003 39 S CB -0.973 62.227 63.200 -0.001 0.000 0.813 39 S HN 0.797 nan 8.310 nan 0.000 0.477 40 T N -2.449 112.245 114.554 0.234 0.000 3.134 40 T HA 0.359 4.710 4.350 0.002 0.000 0.260 40 T C 0.422 175.275 174.700 0.255 0.000 1.027 40 T CA -0.218 62.063 62.100 0.302 0.000 0.913 40 T CB -0.850 68.255 68.868 0.395 0.000 1.046 40 T HN 0.453 nan 8.240 nan 0.000 0.553 41 C N 1.973 121.369 119.300 0.160 0.000 2.452 41 C HA 0.783 5.245 4.460 0.002 0.000 0.379 41 C C 2.129 177.051 174.990 -0.113 0.000 1.275 41 C CA -0.124 58.767 59.018 -0.213 0.000 2.056 41 C CB -0.240 27.441 27.740 -0.099 0.000 2.506 41 C HN 0.674 nan 8.230 nan 0.000 0.560 42 A N 4.340 127.017 122.820 -0.238 0.000 2.121 42 A HA 0.035 4.357 4.320 0.002 0.000 0.218 42 A C 1.696 179.242 177.584 -0.064 0.000 1.154 42 A CA 1.235 53.196 52.037 -0.127 0.000 0.679 42 A CB -0.304 18.595 19.000 -0.169 0.000 0.795 42 A HN 0.923 nan 8.150 nan 0.000 0.458 43 L N -2.261 118.934 121.223 -0.048 0.000 2.477 43 L HA 0.134 4.475 4.340 0.002 0.000 0.220 43 L C 0.908 177.832 176.870 0.090 0.000 1.106 43 L CA -0.354 54.487 54.840 0.002 0.000 0.851 43 L CB -0.301 41.750 42.059 -0.013 0.000 0.994 43 L HN 0.429 nan 8.230 nan 0.000 0.462 44 Y N 2.047 122.339 120.300 -0.014 0.000 2.610 44 Y HA -0.079 4.472 4.550 0.002 0.000 0.332 44 Y C 1.116 177.023 175.900 0.012 0.000 1.201 44 Y CA 0.127 58.240 58.100 0.021 0.000 1.465 44 Y CB 0.492 38.980 38.460 0.047 0.000 1.283 44 Y HN 0.099 nan 8.280 nan 0.000 0.563 45 Q N 3.209 122.779 119.800 -0.384 0.000 2.247 45 Q HA 0.189 4.530 4.340 0.002 0.000 0.204 45 Q C 1.459 177.126 176.000 -0.554 0.000 0.872 45 Q CA 0.396 55.983 55.803 -0.360 0.000 0.951 45 Q CB 0.685 29.312 28.738 -0.186 0.000 1.099 45 Q HN 1.028 nan 8.270 nan 0.000 0.501 46 G N 0.729 108.793 108.800 -1.227 0.000 3.042 46 G HA2 0.028 3.990 3.960 0.002 0.000 0.212 46 G HA3 0.028 3.990 3.960 0.002 0.000 0.212 46 G C 0.182 174.891 174.900 -0.319 0.000 1.166 46 G CA -0.078 44.559 45.100 -0.772 0.000 0.767 46 G HN 0.159 nan 8.290 nan 0.000 0.546 47 K N -1.024 119.248 120.400 -0.213 0.000 1.699 47 K HA -0.311 4.010 4.320 0.002 0.000 0.127 47 K C 1.831 178.507 176.600 0.127 0.000 1.157 47 K CA 2.276 58.564 56.287 0.003 0.000 0.341 47 K CB -1.631 30.856 32.500 -0.021 0.000 0.645 47 K HN 0.390 nan 8.250 nan 0.000 0.848 48 T N -0.806 113.803 114.554 0.092 0.000 3.107 48 T HA 0.469 4.821 4.350 0.002 0.000 0.249 48 T C 0.457 175.229 174.700 0.119 0.000 1.096 48 T CA 0.220 62.386 62.100 0.111 0.000 1.012 48 T CB 0.139 69.048 68.868 0.069 0.000 0.977 48 T HN 0.606 nan 8.240 nan 0.000 0.527 49 A N 2.945 125.839 122.820 0.123 0.000 2.351 49 A HA 0.558 4.880 4.320 0.002 0.000 0.257 49 A C -0.908 176.787 177.584 0.186 0.000 1.087 49 A CA -1.573 50.534 52.037 0.116 0.000 0.798 49 A CB 0.470 19.513 19.000 0.072 0.000 1.033 49 A HN 0.230 nan 8.150 nan 0.000 0.488 50 P HA -0.018 nan 4.420 nan 0.000 0.237 50 P C -0.107 177.286 177.300 0.156 0.000 1.178 50 P CA 0.921 64.094 63.100 0.121 0.000 0.766 50 P CB 0.056 31.800 31.700 0.072 0.000 0.876 51 Q N -1.595 118.323 119.800 0.196 0.000 2.418 51 Q HA 0.707 5.049 4.340 0.002 0.000 0.282 51 Q C -0.915 175.217 176.000 0.221 0.000 1.044 51 Q CA -1.083 54.852 55.803 0.218 0.000 0.813 51 Q CB 2.113 30.924 28.738 0.123 0.000 1.428 51 Q HN -0.038 nan 8.270 nan 0.000 0.402 52 G N -0.071 108.878 108.800 0.248 0.000 2.451 52 G HA2 0.596 4.557 3.960 0.002 0.000 0.292 52 G HA3 0.596 4.557 3.960 0.002 0.000 0.292 52 G C -1.655 173.277 174.900 0.054 0.000 1.427 52 G CA -0.462 44.643 45.100 0.007 0.000 0.792 52 G HN 0.851 nan 8.290 nan 0.000 0.498 53 A N -1.270 121.515 122.820 -0.060 0.000 2.304 53 A HA 0.683 5.005 4.320 0.002 0.000 0.271 53 A C 0.182 177.800 177.584 0.057 0.000 1.091 53 A CA 0.174 52.215 52.037 0.006 0.000 0.812 53 A CB 0.726 19.712 19.000 -0.024 0.000 1.056 53 A HN 2.068 nan 8.150 nan 0.000 0.489 54 C N 3.115 122.484 119.300 0.115 0.000 2.535 54 C HA 0.714 5.175 4.460 0.002 0.000 0.319 54 C C -1.645 173.411 174.990 0.109 0.000 1.171 54 C CA -1.457 57.659 59.018 0.164 0.000 1.394 54 C CB 1.481 29.392 27.740 0.284 0.000 1.990 54 C HN 0.734 nan 8.230 nan 0.000 0.466 55 P HA -0.041 nan 4.420 nan 0.000 0.226 55 P C 1.095 178.362 177.300 -0.056 0.000 1.153 55 P CA 1.199 64.295 63.100 -0.006 0.000 0.777 55 P CB 0.161 31.847 31.700 -0.023 0.000 0.794 56 L N -2.352 118.817 121.223 -0.090 0.000 2.509 56 L HA 0.137 4.479 4.340 0.002 0.000 0.222 56 L C 0.623 177.137 176.870 -0.595 0.000 1.123 56 L CA 0.355 54.997 54.840 -0.329 0.000 0.856 56 L CB -0.303 41.510 42.059 -0.409 0.000 0.985 56 L HN -0.173 nan 8.230 nan 0.000 0.456 57 F N 0.674 120.579 119.950 -0.076 0.000 2.451 57 F HA 0.453 4.980 4.527 -0.001 0.000 0.367 57 F C 0.679 176.437 175.800 -0.069 0.000 1.100 57 F CA -0.893 57.050 58.000 -0.094 0.000 1.171 57 F CB 0.577 39.482 39.000 -0.157 0.000 1.405 57 F HN -0.184 nan 8.300 nan 0.000 0.482 58 A N 1.463 124.306 122.820 0.038 0.000 2.520 58 A HA 0.426 4.748 4.320 0.002 0.000 0.245 58 A C 1.429 179.036 177.584 0.038 0.000 1.072 58 A CA 0.679 52.730 52.037 0.023 0.000 0.761 58 A CB -0.369 18.625 19.000 -0.009 0.000 1.004 58 A HN 1.464 nan 8.150 nan 0.000 0.499 59 G N 1.495 110.310 108.800 0.025 0.000 2.180 59 G HA2 -0.234 3.728 3.960 0.002 0.000 0.263 59 G HA3 -0.234 3.728 3.960 0.002 0.000 0.263 59 G C 0.253 175.166 174.900 0.022 0.000 0.989 59 G CA 1.068 46.180 45.100 0.019 0.000 0.692 59 G HN 0.821 nan 8.290 nan 0.000 0.526 60 K N -0.320 120.099 120.400 0.032 0.000 2.433 60 K HA 0.669 4.991 4.320 0.002 0.000 0.252 60 K C -0.265 176.339 176.600 0.008 0.000 1.015 60 K CA -0.768 55.527 56.287 0.014 0.000 0.860 60 K CB 1.790 34.291 32.500 0.001 0.000 1.359 60 K HN 0.308 nan 8.250 nan 0.000 0.452 61 E N 0.758 120.949 120.200 -0.014 0.000 2.277 61 E HA 0.431 4.782 4.350 0.002 0.000 0.266 61 E C -0.695 175.879 176.600 -0.042 0.000 0.901 61 E CA -1.074 55.329 56.400 0.005 0.000 0.782 61 E CB 2.454 32.174 29.700 0.034 0.000 1.228 61 E HN 0.379 nan 8.360 nan 0.000 0.424 62 V N -1.277 118.647 119.914 0.017 0.000 2.994 62 V HA 0.600 4.721 4.120 0.002 0.000 0.318 62 V C -0.174 176.008 176.094 0.147 0.000 1.085 62 V CA -0.854 61.449 62.300 0.004 0.000 0.998 62 V CB 1.561 33.352 31.823 -0.053 0.000 1.063 62 V HN 0.361 nan 8.190 nan 0.000 0.447 63 V N 2.138 122.147 119.914 0.159 0.000 2.509 63 V HA 0.541 4.662 4.120 0.002 0.000 0.284 63 V C 1.595 177.681 176.094 -0.013 0.000 1.047 63 V CA 0.353 62.709 62.300 0.094 0.000 0.952 63 V CB 0.779 32.648 31.823 0.078 0.000 0.988 63 V HN 1.263 nan 8.190 nan 0.000 0.469 64 A N 4.369 127.148 122.820 -0.069 0.000 1.978 64 A HA -0.178 4.143 4.320 0.002 0.000 0.220 64 A C 1.916 179.422 177.584 -0.131 0.000 1.170 64 A CA 1.956 53.846 52.037 -0.246 0.000 0.636 64 A CB -0.393 18.558 19.000 -0.081 0.000 0.810 64 A HN 0.957 nan 8.150 nan 0.000 0.448 65 K N -0.434 119.935 120.400 -0.050 0.000 2.487 65 K HA 0.199 4.520 4.320 0.002 0.000 0.192 65 K C 1.001 177.584 176.600 -0.028 0.000 1.027 65 K CA 0.440 56.708 56.287 -0.032 0.000 1.054 65 K CB -0.310 32.176 32.500 -0.023 0.000 0.824 65 K HN 0.277 nan 8.250 nan 0.000 0.510 66 G N 1.071 109.855 108.800 -0.027 0.000 2.563 66 G HA2 0.282 4.243 3.960 0.002 0.000 0.283 66 G HA3 0.282 4.243 3.960 0.002 0.000 0.283 66 G C -1.605 173.358 174.900 0.105 0.000 1.309 66 G CA -0.592 44.477 45.100 -0.052 0.000 1.022 66 G HN 0.424 nan 8.290 nan 0.000 0.501 67 W N -1.216 119.966 121.300 -0.196 0.000 3.298 67 W HA 0.451 5.113 4.660 0.003 0.000 0.302 67 W C -0.689 175.842 176.519 0.020 0.000 1.255 67 W CA -1.017 56.312 57.345 -0.027 0.000 1.196 67 W CB 0.841 30.268 29.460 -0.055 0.000 1.364 67 W HN 0.886 nan 8.180 nan 0.000 0.566 68 C N 1.859 120.757 119.300 -0.669 0.000 3.291 68 C HA 0.681 5.143 4.460 0.002 0.000 0.316 68 C C 1.395 175.377 174.990 -1.680 0.000 1.391 68 C CA 0.005 58.576 59.018 -0.744 0.000 1.394 68 C CB 1.352 29.078 27.740 -0.024 0.000 1.744 68 C HN 1.084 nan 8.230 nan 0.000 0.461 69 S N 0.801 115.795 115.700 -1.176 0.000 2.469 69 S HA -0.014 4.457 4.470 0.002 0.000 0.238 69 S C 1.412 175.755 174.600 -0.428 0.000 0.998 69 S CA 1.238 58.878 58.200 -0.934 0.000 0.957 69 S CB -0.524 62.284 63.200 -0.654 0.000 0.764 69 S HN 1.763 nan 8.310 nan 0.000 0.514 70 A N 0.210 122.828 122.820 -0.337 0.000 2.278 70 A HA 0.272 4.594 4.320 0.002 0.000 0.212 70 A C 0.353 177.852 177.584 -0.141 0.000 1.213 70 A CA -0.700 51.236 52.037 -0.168 0.000 0.840 70 A CB -0.962 17.963 19.000 -0.125 0.000 0.866 70 A HN 0.715 nan 8.150 nan 0.000 0.489 71 W N 0.738 121.803 121.300 -0.391 0.000 2.493 71 W HA 0.184 4.845 4.660 0.001 0.000 0.337 71 W C 0.090 176.560 176.519 -0.081 0.000 1.234 71 W CA 0.598 57.791 57.345 -0.254 0.000 1.286 71 W CB 0.242 29.527 29.460 -0.291 0.000 1.188 71 W HN 0.338 nan 8.180 nan 0.000 0.564 72 A N 7.566 129.813 122.820 -0.955 0.000 2.293 72 A HA 0.306 4.628 4.320 0.002 0.000 0.312 72 A C -0.273 176.622 177.584 -1.148 0.000 1.309 72 A CA -0.954 50.612 52.037 -0.786 0.000 0.839 72 A CB 0.440 19.195 19.000 -0.409 0.000 1.155 72 A HN 0.648 nan 8.150 nan 0.000 0.501 73 K N 2.654 122.361 120.400 -1.156 0.000 2.524 73 K HA 0.035 4.356 4.320 0.002 0.000 0.279 73 K C -0.094 176.295 176.600 -0.350 0.000 0.993 73 K CA 0.448 56.292 56.287 -0.739 0.000 1.030 73 K CB 0.346 32.731 32.500 -0.192 0.000 0.891 73 K HN 0.670 nan 8.250 nan 0.000 0.488 74 K N 2.029 122.303 120.400 -0.211 0.000 2.258 74 K HA 0.134 4.455 4.320 0.002 0.000 0.264 74 K C 0.162 176.724 176.600 -0.063 0.000 1.007 74 K CA -0.443 55.775 56.287 -0.114 0.000 0.941 74 K CB 0.999 33.468 32.500 -0.051 0.000 0.966 74 K HN 0.694 nan 8.250 nan 0.000 0.480 75 A N 0.000 122.789 122.820 -0.051 0.000 0.000 75 A HA 0.000 4.321 4.320 0.002 0.000 0.000 75 A CA 0.000 52.019 52.037 -0.029 0.000 0.000 75 A CB 0.000 18.982 19.000 -0.030 0.000 0.000 75 A HN 0.000 nan 8.150 nan 0.000 0.000